Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6: 5:23 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 137 43 11 9006 1609 229 Max 138 44 12 9010 1632 237 Sum 9901 3145 859 648549 116749 16865 bravais-lattice index = 14 lattice parameter (alat) = 14.9766 a.u. unit-cell volume = 2375.3132 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 639.0000 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)= 14.976556 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 Cd 12.00 112.41100 Cd( 1.00) Se 6.00 78.96000 Se( 1.00) Sc 11.00 44.95590 Sc( 1.00) 2 Sym. Ops. (no inversion) found (note: 10 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 2) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 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 s 2 inv. 180 deg rotation - cryst. axis [0,1,0] -s -2 inv. 180 deg rotation - cryst. axis [0,1,0] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0625000 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0625000 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0625000 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0312500 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0625000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0625000 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0625000 k( 14) = ( -0.2500000 -0.1443376 -0.1020621), wk = 0.0312500 k( 15) = ( -0.2500000 -0.1443376 0.2041241), wk = 0.0312500 k( 16) = ( -0.2500000 -0.1443376 -0.7144345), wk = 0.0312500 k( 17) = ( -0.2500000 -0.1443376 -0.4082483), wk = 0.0312500 k( 18) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0156250 k( 19) = ( 0.5000000 0.2886751 0.5103104), wk = 0.0312500 k( 20) = ( 0.5000000 0.2886751 -0.4082483), wk = 0.0156250 k( 21) = ( 0.5000000 0.5773503 0.1020621), wk = 0.0625000 k( 22) = ( -0.7500000 0.1443376 0.1020621), wk = 0.0625000 k( 23) = ( -0.7500000 0.1443376 0.4082483), wk = 0.0312500 k( 24) = ( -0.7500000 0.1443376 -0.2041241), wk = 0.0312500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0625000 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0625000 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0625000 k( 14) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 15) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.0312500 k( 17) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0156250 k( 19) = ( 0.5000000 0.5000000 0.7500000), wk = 0.0312500 k( 20) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0156250 k( 21) = ( 0.5000000 0.7500000 0.5000000), wk = 0.0625000 k( 22) = ( -0.7500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 23) = ( -0.7500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( -0.7500000 -0.2500000 -0.5000000), wk = 0.0312500 Dense grid: 648549 G-vectors FFT dimensions: ( 125, 125, 125) Smooth grid: 116749 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.91 Mb ( 428, 140) NL pseudopotentials 1.03 Mb ( 214, 316) Each V/rho on FFT grid 0.48 Mb ( 31250) Each G-vector array 0.07 Mb ( 9009) G-vector shells 0.02 Mb ( 2124) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.66 Mb ( 428, 560) Each subspace H/S matrix 0.13 Mb ( 93, 93) Each matrix 1.35 Mb ( 316, 2, 140) Arrays for rho mixing 3.81 Mb ( 31250, 8) Initial potential from superposition of free atoms starting charge 115.98142, renormalised to 116.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 11.1 secs per-process dynamical memory: 96.6 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.67E-04, avg # of iterations = 3.5 total cpu time spent up to now is 45.8 secs total energy = -760.09603592 Ry Harris-Foulkes estimate = -760.41497280 Ry estimated scf accuracy < 0.53246902 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-04, avg # of iterations = 5.0 total cpu time spent up to now is 72.2 secs total energy = -760.05243783 Ry Harris-Foulkes estimate = -760.41804254 Ry estimated scf accuracy < 0.76633535 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-04, avg # of iterations = 5.4 total cpu time spent up to now is 94.2 secs total energy = -760.24155675 Ry Harris-Foulkes estimate = -760.33160461 Ry estimated scf accuracy < 0.26163925 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 3.5 total cpu time spent up to now is 111.7 secs total energy = -760.27043963 Ry Harris-Foulkes estimate = -760.28024214 Ry estimated scf accuracy < 0.02494495 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-05, avg # of iterations = 5.3 total cpu time spent up to now is 137.5 secs total energy = -760.28153142 Ry Harris-Foulkes estimate = -760.28189326 Ry estimated scf accuracy < 0.00160404 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-06, avg # of iterations = 3.2 total cpu time spent up to now is 154.8 secs total energy = -760.28159550 Ry Harris-Foulkes estimate = -760.28175418 Ry estimated scf accuracy < 0.00056865 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-07, avg # of iterations = 2.5 total cpu time spent up to now is 169.2 secs total energy = -760.28156468 Ry Harris-Foulkes estimate = -760.28162855 Ry estimated scf accuracy < 0.00016349 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-07, avg # of iterations = 5.5 total cpu time spent up to now is 191.6 secs total energy = -760.28164894 Ry Harris-Foulkes estimate = -760.28166156 Ry estimated scf accuracy < 0.00005525 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-08, avg # of iterations = 1.0 total cpu time spent up to now is 204.8 secs total energy = -760.28164612 Ry Harris-Foulkes estimate = -760.28165061 Ry estimated scf accuracy < 0.00002631 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-08, avg # of iterations = 4.4 total cpu time spent up to now is 221.8 secs total energy = -760.28164710 Ry Harris-Foulkes estimate = -760.28164907 Ry estimated scf accuracy < 0.00000461 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-09, avg # of iterations = 6.5 total cpu time spent up to now is 245.2 secs total energy = -760.28164960 Ry Harris-Foulkes estimate = -760.28164982 Ry estimated scf accuracy < 0.00000097 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-10, avg # of iterations = 3.0 total cpu time spent up to now is 260.7 secs total energy = -760.28164952 Ry Harris-Foulkes estimate = -760.28164968 Ry estimated scf accuracy < 0.00000062 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-10, avg # of iterations = 4.2 total cpu time spent up to now is 278.2 secs total energy = -760.28164961 Ry Harris-Foulkes estimate = -760.28164962 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-11, avg # of iterations = 5.3 total cpu time spent up to now is 302.0 secs total energy = -760.28164963 Ry Harris-Foulkes estimate = -760.28164963 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.99E-12, avg # of iterations = 1.0 total cpu time spent up to now is 315.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14553 PWs) bands (ev): -43.2177 -43.2177 -43.2143 -43.2143 -43.2143 -43.2143 -43.2143 -43.2143 -22.1666 -22.1666 -22.1618 -22.1618 -22.1618 -22.1618 -22.1436 -22.1436 -21.6846 -21.6846 -21.6758 -21.6758 -21.6542 -21.6542 -21.6542 -21.6542 -21.6325 -21.6325 -21.6325 -21.6325 -21.6219 -21.6219 -21.6219 -21.6219 -6.4381 -6.4381 -5.6411 -5.6411 -5.5676 -5.5676 -5.5675 -5.5675 -5.5628 -5.5628 -5.5559 -5.5559 -5.5559 -5.5559 -5.5519 -5.5519 -2.0251 -2.0251 -2.0251 -2.0251 -2.0091 -2.0091 -2.0091 -2.0091 -1.3964 -1.3964 -1.3600 -1.3600 -1.3600 -1.3600 -1.3570 -1.3570 -1.3570 -1.3570 -1.3438 -1.3438 1.0161 1.0161 1.5897 1.5897 2.3103 2.3103 2.3103 2.3103 2.3228 2.3228 3.3590 3.3590 3.3590 3.3590 4.5177 4.5177 4.5177 4.5177 4.5540 4.5540 4.5540 4.5540 4.6225 4.6225 4.7404 4.7404 4.7513 4.7513 4.8906 4.8906 4.8906 4.8906 4.9666 4.9666 4.9666 4.9666 5.1048 5.1048 5.3025 5.3025 5.3025 5.3025 6.1368 6.1368 6.5601 6.5601 6.5601 6.5601 6.8466 6.8466 7.6627 7.6627 7.6627 7.6627 8.3648 8.3648 8.3733 8.3733 8.3733 8.3733 8.7987 8.7987 9.1142 9.1142 9.1142 9.1142 9.1155 9.1155 9.1491 9.1491 9.1688 9.1688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 14584 PWs) bands (ev): -43.2174 -43.2174 -43.2146 -43.2146 -43.2143 -43.2143 -43.2143 -43.2143 -22.1655 -22.1655 -22.1617 -22.1617 -22.1604 -22.1604 -22.1455 -22.1455 -21.6826 -21.6826 -21.6737 -21.6737 -21.6568 -21.6568 -21.6525 -21.6525 -21.6347 -21.6347 -21.6319 -21.6319 -21.6243 -21.6243 -21.6220 -21.6220 -6.3387 -6.3387 -5.7414 -5.7414 -5.6064 -5.6064 -5.5875 -5.5875 -5.5853 -5.5853 -5.5462 -5.5462 -5.5376 -5.5376 -5.5337 -5.5337 -2.0395 -2.0395 -2.0255 -2.0255 -2.0251 -2.0251 -2.0098 -2.0098 -1.4048 -1.4048 -1.3910 -1.3910 -1.3659 -1.3659 -1.3622 -1.3622 -1.3560 -1.3560 -1.3523 -1.3523 1.3252 1.3252 1.7435 1.7435 2.5268 2.5268 2.5373 2.5373 2.7066 2.7066 3.3681 3.3681 3.3776 3.3776 3.9601 3.9601 4.2648 4.2648 4.2899 4.2899 4.4477 4.4477 4.5405 4.5405 4.5467 4.5467 4.6537 4.6537 4.7207 4.7207 4.7370 4.7370 4.8962 4.8962 5.0139 5.0139 5.1425 5.1425 5.3000 5.3000 5.3602 5.3602 5.4262 5.4262 6.1351 6.1351 6.3594 6.3594 7.4024 7.4024 7.9269 7.9269 7.9316 7.9316 8.4626 8.4626 8.4886 8.4886 8.4960 8.4960 8.6239 8.6239 8.9960 8.9960 8.9961 8.9961 9.1110 9.1110 9.1359 9.1359 9.1489 9.1489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 14620 PWs) bands (ev): -43.2169 -43.2169 -43.2152 -43.2152 -43.2143 -43.2143 -43.2143 -43.2143 -22.1648 -22.1648 -22.1617 -22.1617 -22.1579 -22.1579 -22.1484 -22.1484 -21.6814 -21.6814 -21.6654 -21.6654 -21.6648 -21.6648 -21.6506 -21.6506 -21.6369 -21.6369 -21.6305 -21.6305 -21.6279 -21.6279 -21.6221 -21.6221 -6.1557 -6.1557 -5.9495 -5.9495 -5.5981 -5.5981 -5.5964 -5.5964 -5.5894 -5.5894 -5.5703 -5.5703 -5.5286 -5.5286 -5.5245 -5.5245 -2.0671 -2.0671 -2.0281 -2.0281 -2.0247 -2.0247 -2.0109 -2.0109 -1.4368 -1.4368 -1.3981 -1.3981 -1.3703 -1.3703 -1.3666 -1.3666 -1.3561 -1.3561 -1.3528 -1.3528 1.7755 1.7755 1.8778 1.8778 2.9525 2.9525 2.9627 2.9627 3.1652 3.1652 3.2228 3.2228 3.2599 3.2599 3.6939 3.6939 3.9756 3.9756 4.0494 4.0494 4.1035 4.1035 4.1404 4.1404 4.4138 4.4138 4.4278 4.4278 4.5108 4.5108 4.5586 4.5586 4.6442 4.6442 4.9179 4.9179 5.0309 5.0309 5.3687 5.3687 5.5198 5.5198 5.5337 5.5337 5.8668 5.8668 6.0881 6.0881 8.0631 8.0631 8.1399 8.1399 8.1453 8.1453 8.1496 8.1496 8.5301 8.5301 8.6999 8.6999 8.7119 8.7119 8.7737 8.7737 8.7752 8.7752 9.1063 9.1063 9.1281 9.1281 9.1394 9.1394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 14584 PWs) bands (ev): -43.2174 -43.2174 -43.2146 -43.2146 -43.2143 -43.2143 -43.2143 -43.2143 -22.1655 -22.1655 -22.1617 -22.1617 -22.1604 -22.1604 -22.1455 -22.1455 -21.6826 -21.6826 -21.6737 -21.6737 -21.6568 -21.6568 -21.6525 -21.6525 -21.6347 -21.6347 -21.6319 -21.6319 -21.6243 -21.6243 -21.6220 -21.6220 -6.3387 -6.3387 -5.7414 -5.7414 -5.6064 -5.6064 -5.5875 -5.5875 -5.5853 -5.5853 -5.5462 -5.5462 -5.5376 -5.5376 -5.5337 -5.5337 -2.0395 -2.0395 -2.0255 -2.0255 -2.0251 -2.0251 -2.0098 -2.0098 -1.4048 -1.4048 -1.3910 -1.3910 -1.3659 -1.3659 -1.3622 -1.3622 -1.3560 -1.3560 -1.3523 -1.3523 1.3252 1.3252 1.7435 1.7435 2.5268 2.5268 2.5373 2.5373 2.7066 2.7066 3.3681 3.3681 3.3776 3.3776 3.9601 3.9601 4.2648 4.2648 4.2899 4.2899 4.4477 4.4477 4.5405 4.5405 4.5467 4.5467 4.6537 4.6537 4.7207 4.7207 4.7370 4.7370 4.8962 4.8962 5.0139 5.0139 5.1425 5.1425 5.3000 5.3000 5.3602 5.3602 5.4262 5.4262 6.1351 6.1351 6.3594 6.3594 7.4024 7.4024 7.9269 7.9269 7.9316 7.9316 8.4626 8.4626 8.4886 8.4886 8.4960 8.4960 8.6239 8.6239 8.9960 8.9960 8.9961 8.9961 9.1110 9.1110 9.1359 9.1359 9.1489 9.1489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 14560 PWs) bands (ev): -43.2172 -43.2172 -43.2148 -43.2148 -43.2143 -43.2143 -43.2143 -43.2143 -22.1650 -22.1650 -22.1620 -22.1620 -22.1596 -22.1596 -22.1463 -22.1463 -21.6811 -21.6811 -21.6742 -21.6742 -21.6548 -21.6548 -21.6544 -21.6544 -21.6340 -21.6340 -21.6333 -21.6333 -21.6236 -21.6236 -21.6233 -21.6233 -6.3061 -6.3061 -5.7128 -5.7128 -5.6209 -5.6209 -5.6165 -5.6165 -5.6140 -5.6140 -5.6030 -5.6030 -5.5092 -5.5092 -5.5063 -5.5063 -2.0398 -2.0398 -2.0352 -2.0352 -2.0182 -2.0182 -2.0172 -2.0172 -1.4078 -1.4078 -1.3931 -1.3931 -1.3684 -1.3684 -1.3641 -1.3641 -1.3629 -1.3629 -1.3541 -1.3541 1.4362 1.4362 1.8185 1.8185 2.6022 2.6022 2.6831 2.6831 2.6946 2.6946 3.3822 3.3822 3.4860 3.4860 3.8511 3.8511 4.2157 4.2157 4.2317 4.2317 4.3784 4.3784 4.4352 4.4352 4.4993 4.4993 4.6538 4.6538 4.6846 4.6846 4.8835 4.8835 4.8872 4.8872 4.9118 4.9118 4.9968 4.9969 5.2167 5.2167 5.3248 5.3248 5.3896 5.3896 5.9482 5.9482 6.1445 6.1445 7.4725 7.4725 8.0365 8.0365 8.0987 8.0987 8.2264 8.2264 8.6659 8.6659 8.6968 8.6968 8.8026 8.8026 9.0202 9.0202 9.0335 9.0335 9.0371 9.0371 9.1559 9.1559 9.1606 9.1606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 14599 PWs) bands (ev): -43.2166 -43.2166 -43.2154 -43.2154 -43.2143 -43.2143 -43.2143 -43.2143 -22.1642 -22.1642 -22.1621 -22.1621 -22.1565 -22.1565 -22.1497 -22.1497 -21.6794 -21.6794 -21.6694 -21.6694 -21.6609 -21.6609 -21.6515 -21.6515 -21.6366 -21.6366 -21.6314 -21.6314 -21.6274 -21.6274 -21.6230 -21.6230 -6.1223 -6.1223 -5.8841 -5.8841 -5.7263 -5.7263 -5.6257 -5.6257 -5.6210 -5.6210 -5.5325 -5.5325 -5.5094 -5.5094 -5.5034 -5.5034 -2.0713 -2.0713 -2.0353 -2.0353 -2.0217 -2.0217 -2.0130 -2.0130 -1.4432 -1.4432 -1.4014 -1.4014 -1.3747 -1.3747 -1.3646 -1.3646 -1.3579 -1.3578 -1.3545 -1.3545 1.9017 1.9017 2.0356 2.0356 2.8533 2.8533 3.0930 3.0930 3.1731 3.1731 3.3235 3.3235 3.4009 3.4009 3.5576 3.5576 3.8369 3.8369 3.9595 3.9595 4.1599 4.1599 4.3245 4.3245 4.3607 4.3607 4.4028 4.4028 4.5048 4.5048 4.6798 4.6798 4.7427 4.7427 4.8232 4.8232 4.9048 4.9048 5.1893 5.1893 5.2926 5.2926 5.4429 5.4429 5.5516 5.5516 5.8332 5.8332 7.9325 7.9325 8.2154 8.2154 8.3725 8.3725 8.4825 8.4825 8.5391 8.5391 8.7283 8.7283 8.8708 8.8708 8.8843 8.8843 8.9850 8.9850 9.0860 9.0860 9.1596 9.1596 9.1714 9.1714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 14635 PWs) bands (ev): -43.2169 -43.2169 -43.2151 -43.2151 -43.2143 -43.2143 -43.2143 -43.2143 -22.1646 -22.1646 -22.1619 -22.1619 -22.1579 -22.1579 -22.1483 -22.1483 -21.6806 -21.6806 -21.6699 -21.6699 -21.6605 -21.6605 -21.6513 -21.6513 -21.6365 -21.6365 -21.6310 -21.6310 -21.6271 -21.6271 -21.6226 -21.6226 -6.1944 -6.1944 -5.8204 -5.8204 -5.7380 -5.7380 -5.5987 -5.5987 -5.5965 -5.5965 -5.5357 -5.5357 -5.5271 -5.5271 -5.5020 -5.5020 -2.0668 -2.0668 -2.0304 -2.0304 -2.0199 -2.0199 -2.0139 -2.0139 -1.4383 -1.4382 -1.3887 -1.3887 -1.3832 -1.3832 -1.3598 -1.3598 -1.3576 -1.3576 -1.3537 -1.3536 1.7306 1.7306 1.9361 1.9361 2.7907 2.7907 3.0574 3.0574 3.0714 3.0714 3.2235 3.2235 3.3629 3.3629 3.4959 3.4959 3.8858 3.8858 4.1208 4.1208 4.3493 4.3493 4.4329 4.4329 4.4571 4.4571 4.5429 4.5429 4.6057 4.6057 4.6131 4.6131 4.6971 4.6971 4.9170 4.9170 4.9868 4.9868 5.1144 5.1144 5.3726 5.3726 5.4227 5.4227 5.5905 5.5905 6.0444 6.0444 7.9283 7.9283 8.1410 8.1410 8.2727 8.2727 8.4389 8.4389 8.4688 8.4688 8.6029 8.6029 8.7591 8.7591 8.9739 8.9739 8.9971 8.9971 9.0941 9.0941 9.1003 9.1003 9.1227 9.1227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 14620 PWs) bands (ev): -43.2169 -43.2169 -43.2151 -43.2151 -43.2143 -43.2143 -43.2143 -43.2143 -22.1648 -22.1648 -22.1617 -22.1617 -22.1579 -22.1579 -22.1484 -22.1484 -21.6814 -21.6814 -21.6654 -21.6654 -21.6648 -21.6648 -21.6506 -21.6506 -21.6369 -21.6369 -21.6304 -21.6304 -21.6279 -21.6279 -21.6221 -21.6221 -6.1557 -6.1557 -5.9495 -5.9495 -5.5981 -5.5981 -5.5964 -5.5964 -5.5894 -5.5894 -5.5703 -5.5703 -5.5286 -5.5286 -5.5245 -5.5245 -2.0671 -2.0671 -2.0281 -2.0281 -2.0247 -2.0247 -2.0109 -2.0109 -1.4368 -1.4368 -1.3981 -1.3981 -1.3703 -1.3703 -1.3666 -1.3666 -1.3561 -1.3561 -1.3528 -1.3528 1.7755 1.7755 1.8778 1.8778 2.9525 2.9525 2.9627 2.9627 3.1652 3.1652 3.2228 3.2228 3.2599 3.2599 3.6939 3.6939 3.9756 3.9756 4.0494 4.0494 4.1035 4.1035 4.1404 4.1404 4.4138 4.4138 4.4278 4.4278 4.5108 4.5108 4.5586 4.5586 4.6442 4.6442 4.9179 4.9179 5.0309 5.0309 5.3687 5.3687 5.5198 5.5198 5.5337 5.5337 5.8668 5.8668 6.0881 6.0881 8.0631 8.0631 8.1399 8.1399 8.1453 8.1453 8.1496 8.1496 8.5301 8.5301 8.6999 8.6999 8.7119 8.7119 8.7737 8.7737 8.7752 8.7752 9.1063 9.1063 9.1281 9.1281 9.1394 9.1394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 14599 PWs) bands (ev): -43.2166 -43.2166 -43.2154 -43.2154 -43.2143 -43.2143 -43.2143 -43.2143 -22.1642 -22.1642 -22.1621 -22.1621 -22.1565 -22.1565 -22.1497 -22.1497 -21.6794 -21.6794 -21.6694 -21.6694 -21.6609 -21.6609 -21.6515 -21.6515 -21.6366 -21.6366 -21.6314 -21.6314 -21.6274 -21.6274 -21.6230 -21.6230 -6.1223 -6.1223 -5.8841 -5.8841 -5.7263 -5.7263 -5.6257 -5.6257 -5.6210 -5.6210 -5.5325 -5.5325 -5.5094 -5.5094 -5.5034 -5.5034 -2.0713 -2.0713 -2.0353 -2.0353 -2.0217 -2.0217 -2.0130 -2.0130 -1.4432 -1.4432 -1.4014 -1.4014 -1.3747 -1.3747 -1.3646 -1.3646 -1.3579 -1.3578 -1.3545 -1.3545 1.9017 1.9017 2.0356 2.0356 2.8533 2.8533 3.0930 3.0930 3.1731 3.1731 3.3235 3.3235 3.4009 3.4009 3.5576 3.5576 3.8369 3.8369 3.9595 3.9595 4.1599 4.1599 4.3245 4.3245 4.3607 4.3607 4.4028 4.4028 4.5048 4.5048 4.6798 4.6798 4.7427 4.7427 4.8232 4.8232 4.9048 4.9048 5.1893 5.1893 5.2926 5.2926 5.4429 5.4429 5.5516 5.5516 5.8332 5.8332 7.9325 7.9325 8.2154 8.2154 8.3725 8.3725 8.4825 8.4825 8.5391 8.5391 8.7283 8.7283 8.8708 8.8708 8.8843 8.8843 8.9850 8.9850 9.0860 9.0860 9.1596 9.1596 9.1714 9.1714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 14572 PWs) bands (ev): -43.2160 -43.2160 -43.2160 -43.2160 -43.2143 -43.2143 -43.2143 -43.2143 -22.1630 -22.1630 -22.1630 -22.1630 -22.1531 -22.1531 -22.1531 -22.1531 -21.6747 -21.6747 -21.6746 -21.6746 -21.6554 -21.6554 -21.6554 -21.6554 -21.6347 -21.6347 -21.6347 -21.6347 -21.6251 -21.6251 -21.6251 -21.6251 -5.9933 -5.9933 -5.9933 -5.9933 -5.6496 -5.6496 -5.6496 -5.6496 -5.6379 -5.6379 -5.6379 -5.6379 -5.4876 -5.4876 -5.4876 -5.4876 -2.0588 -2.0588 -2.0588 -2.0588 -2.0174 -2.0174 -2.0174 -2.0174 -1.4278 -1.4278 -1.4278 -1.4278 -1.3744 -1.3744 -1.3744 -1.3744 -1.3536 -1.3536 -1.3536 -1.3536 2.1145 2.1145 2.1145 2.1145 2.9688 2.9688 2.9688 2.9688 3.2798 3.2798 3.2798 3.2798 3.8402 3.8402 3.8402 3.8402 3.9833 3.9833 3.9833 3.9833 4.0419 4.0419 4.0419 4.0419 4.1217 4.1217 4.1217 4.1217 4.2460 4.2460 4.2460 4.2460 4.8964 4.8964 4.8964 4.8964 4.9881 4.9881 4.9881 4.9881 5.3691 5.3691 5.3691 5.3691 5.6101 5.6101 5.6101 5.6101 7.8754 7.8754 7.8754 7.8754 8.7067 8.7067 8.7067 8.7067 8.8288 8.8288 8.8288 8.8288 8.8991 8.8991 8.8991 8.8991 9.0646 9.0646 9.0646 9.0646 9.2213 9.2213 9.2213 9.2213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 14599 PWs) bands (ev): -43.2166 -43.2166 -43.2154 -43.2154 -43.2143 -43.2143 -43.2143 -43.2143 -22.1642 -22.1642 -22.1621 -22.1621 -22.1565 -22.1565 -22.1497 -22.1497 -21.6794 -21.6794 -21.6694 -21.6694 -21.6609 -21.6609 -21.6515 -21.6515 -21.6366 -21.6366 -21.6314 -21.6314 -21.6274 -21.6274 -21.6230 -21.6230 -6.1223 -6.1223 -5.8841 -5.8841 -5.7263 -5.7263 -5.6257 -5.6257 -5.6210 -5.6210 -5.5325 -5.5325 -5.5094 -5.5094 -5.5034 -5.5034 -2.0713 -2.0713 -2.0353 -2.0353 -2.0217 -2.0217 -2.0130 -2.0130 -1.4432 -1.4432 -1.4014 -1.4014 -1.3747 -1.3747 -1.3646 -1.3646 -1.3579 -1.3578 -1.3545 -1.3545 1.9017 1.9017 2.0356 2.0356 2.8533 2.8533 3.0930 3.0930 3.1731 3.1731 3.3235 3.3235 3.4009 3.4009 3.5576 3.5576 3.8369 3.8369 3.9595 3.9595 4.1599 4.1599 4.3245 4.3245 4.3607 4.3607 4.4028 4.4028 4.5048 4.5048 4.6798 4.6798 4.7427 4.7427 4.8232 4.8232 4.9048 4.9048 5.1893 5.1893 5.2926 5.2926 5.4429 5.4429 5.5516 5.5516 5.8332 5.8332 7.9325 7.9325 8.2154 8.2154 8.3725 8.3725 8.4825 8.4825 8.5391 8.5391 8.7283 8.7283 8.8708 8.8708 8.8843 8.8843 8.9850 8.9850 9.0860 9.0860 9.1596 9.1596 9.1714 9.1714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 14635 PWs) bands (ev): -43.2169 -43.2169 -43.2151 -43.2151 -43.2143 -43.2143 -43.2143 -43.2143 -22.1646 -22.1646 -22.1619 -22.1619 -22.1579 -22.1579 -22.1483 -22.1483 -21.6806 -21.6806 -21.6699 -21.6699 -21.6605 -21.6605 -21.6513 -21.6513 -21.6365 -21.6365 -21.6310 -21.6310 -21.6271 -21.6271 -21.6226 -21.6226 -6.1944 -6.1944 -5.8204 -5.8204 -5.7380 -5.7380 -5.5987 -5.5987 -5.5965 -5.5965 -5.5357 -5.5357 -5.5271 -5.5271 -5.5020 -5.5020 -2.0668 -2.0668 -2.0304 -2.0304 -2.0199 -2.0199 -2.0139 -2.0139 -1.4383 -1.4382 -1.3887 -1.3887 -1.3832 -1.3832 -1.3598 -1.3598 -1.3576 -1.3576 -1.3536 -1.3536 1.7306 1.7306 1.9361 1.9361 2.7907 2.7907 3.0574 3.0574 3.0714 3.0714 3.2235 3.2235 3.3629 3.3629 3.4959 3.4959 3.8858 3.8858 4.1208 4.1208 4.3493 4.3493 4.4329 4.4329 4.4571 4.4571 4.5429 4.5429 4.6057 4.6057 4.6131 4.6131 4.6971 4.6971 4.9170 4.9170 4.9868 4.9868 5.1144 5.1144 5.3726 5.3726 5.4227 5.4227 5.5905 5.5905 6.0444 6.0444 7.9283 7.9283 8.1410 8.1410 8.2727 8.2727 8.4389 8.4389 8.4688 8.4688 8.6029 8.6029 8.7591 8.7591 8.9739 8.9739 8.9971 8.9971 9.0941 9.0941 9.1003 9.1003 9.1227 9.1227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 14672 PWs) bands (ev): -43.2160 -43.2160 -43.2160 -43.2160 -43.2143 -43.2143 -43.2143 -43.2143 -22.1637 -22.1637 -22.1624 -22.1624 -22.1537 -22.1537 -22.1526 -22.1526 -21.6784 -21.6784 -21.6676 -21.6676 -21.6629 -21.6629 -21.6514 -21.6514 -21.6370 -21.6370 -21.6298 -21.6298 -21.6296 -21.6296 -21.6234 -21.6234 -5.9715 -5.9715 -5.9696 -5.9696 -5.7536 -5.7536 -5.7523 -5.7523 -5.5323 -5.5323 -5.5307 -5.5307 -5.5137 -5.5137 -5.5131 -5.5131 -2.0803 -2.0803 -2.0367 -2.0367 -2.0211 -2.0211 -2.0138 -2.0138 -1.4542 -1.4542 -1.4047 -1.4047 -1.3726 -1.3726 -1.3623 -1.3623 -1.3600 -1.3600 -1.3568 -1.3568 2.1403 2.1403 2.1709 2.1709 2.8548 2.8548 2.8780 2.8780 3.4213 3.4213 3.4564 3.4564 3.6499 3.6499 3.7255 3.7255 3.7372 3.7372 3.8244 3.8244 3.8330 3.8330 3.8518 3.8518 4.4855 4.4855 4.5220 4.5220 4.5272 4.5272 4.6034 4.6034 4.7522 4.7522 4.7757 4.7757 5.0224 5.0224 5.0483 5.0483 5.2452 5.2452 5.2604 5.2604 5.5049 5.5049 5.5129 5.5129 8.3039 8.3039 8.3089 8.3089 8.3108 8.3108 8.3342 8.3342 8.7990 8.7990 8.8048 8.8048 8.8378 8.8378 8.8470 8.8470 9.1625 9.1625 9.1626 9.1626 9.1734 9.1734 9.1760 9.1760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1443-0.1021 ( 14584 PWs) bands (ev): -43.2174 -43.2174 -43.2146 -43.2146 -43.2143 -43.2143 -43.2143 -43.2143 -22.1655 -22.1655 -22.1617 -22.1617 -22.1604 -22.1604 -22.1455 -22.1455 -21.6826 -21.6826 -21.6737 -21.6737 -21.6568 -21.6568 -21.6525 -21.6525 -21.6347 -21.6347 -21.6319 -21.6319 -21.6243 -21.6243 -21.6220 -21.6220 -6.3387 -6.3387 -5.7414 -5.7414 -5.6064 -5.6064 -5.5875 -5.5875 -5.5853 -5.5853 -5.5462 -5.5462 -5.5376 -5.5376 -5.5337 -5.5337 -2.0395 -2.0395 -2.0255 -2.0255 -2.0251 -2.0251 -2.0098 -2.0098 -1.4048 -1.4048 -1.3910 -1.3910 -1.3659 -1.3659 -1.3622 -1.3622 -1.3560 -1.3560 -1.3523 -1.3523 1.3252 1.3252 1.7435 1.7435 2.5268 2.5268 2.5373 2.5373 2.7066 2.7066 3.3681 3.3681 3.3776 3.3776 3.9601 3.9601 4.2648 4.2648 4.2899 4.2899 4.4477 4.4477 4.5405 4.5405 4.5467 4.5467 4.6537 4.6537 4.7207 4.7207 4.7370 4.7370 4.8962 4.8962 5.0139 5.0139 5.1425 5.1425 5.3000 5.3000 5.3602 5.3602 5.4262 5.4262 6.1351 6.1351 6.3594 6.3594 7.4024 7.4024 7.9269 7.9269 7.9316 7.9316 8.4626 8.4626 8.4886 8.4886 8.4960 8.4960 8.6239 8.6239 8.9960 8.9960 8.9961 8.9961 9.1110 9.1110 9.1359 9.1359 9.1489 9.1489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1443 0.2041 ( 14560 PWs) bands (ev): -43.2172 -43.2172 -43.2148 -43.2148 -43.2143 -43.2143 -43.2143 -43.2143 -22.1650 -22.1650 -22.1620 -22.1620 -22.1596 -22.1596 -22.1463 -22.1463 -21.6811 -21.6811 -21.6742 -21.6742 -21.6548 -21.6548 -21.6544 -21.6544 -21.6340 -21.6340 -21.6333 -21.6333 -21.6236 -21.6236 -21.6233 -21.6233 -6.3061 -6.3061 -5.7128 -5.7128 -5.6209 -5.6209 -5.6165 -5.6165 -5.6140 -5.6140 -5.6030 -5.6030 -5.5092 -5.5092 -5.5063 -5.5063 -2.0398 -2.0398 -2.0352 -2.0352 -2.0182 -2.0182 -2.0172 -2.0172 -1.4078 -1.4078 -1.3931 -1.3931 -1.3684 -1.3684 -1.3641 -1.3641 -1.3629 -1.3629 -1.3541 -1.3541 1.4362 1.4362 1.8185 1.8185 2.6022 2.6022 2.6831 2.6831 2.6946 2.6946 3.3822 3.3822 3.4860 3.4860 3.8511 3.8511 4.2157 4.2157 4.2317 4.2317 4.3784 4.3784 4.4352 4.4352 4.4993 4.4993 4.6538 4.6538 4.6846 4.6846 4.8835 4.8835 4.8872 4.8872 4.9118 4.9118 4.9968 4.9968 5.2167 5.2167 5.3248 5.3248 5.3896 5.3896 5.9482 5.9482 6.1445 6.1445 7.4725 7.4725 8.0365 8.0365 8.0987 8.0987 8.2264 8.2264 8.6659 8.6659 8.6968 8.6968 8.8026 8.8026 9.0202 9.0202 9.0335 9.0335 9.0371 9.0371 9.1559 9.1559 9.1606 9.1606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1443-0.7144 ( 14599 PWs) bands (ev): -43.2166 -43.2166 -43.2154 -43.2154 -43.2143 -43.2143 -43.2143 -43.2143 -22.1642 -22.1642 -22.1621 -22.1621 -22.1565 -22.1565 -22.1497 -22.1497 -21.6794 -21.6794 -21.6694 -21.6694 -21.6609 -21.6609 -21.6515 -21.6515 -21.6366 -21.6366 -21.6314 -21.6314 -21.6274 -21.6274 -21.6230 -21.6230 -6.1223 -6.1223 -5.8841 -5.8841 -5.7263 -5.7263 -5.6257 -5.6257 -5.6210 -5.6210 -5.5325 -5.5325 -5.5094 -5.5094 -5.5034 -5.5034 -2.0713 -2.0713 -2.0353 -2.0353 -2.0217 -2.0217 -2.0130 -2.0130 -1.4432 -1.4432 -1.4014 -1.4014 -1.3747 -1.3747 -1.3646 -1.3646 -1.3578 -1.3578 -1.3545 -1.3545 1.9017 1.9017 2.0356 2.0356 2.8533 2.8533 3.0930 3.0930 3.1731 3.1731 3.3235 3.3235 3.4009 3.4009 3.5576 3.5576 3.8369 3.8369 3.9595 3.9595 4.1599 4.1599 4.3245 4.3245 4.3607 4.3607 4.4028 4.4028 4.5048 4.5048 4.6798 4.6798 4.7427 4.7427 4.8232 4.8232 4.9048 4.9048 5.1893 5.1893 5.2926 5.2926 5.4429 5.4429 5.5516 5.5516 5.8332 5.8332 7.9325 7.9325 8.2154 8.2154 8.3725 8.3725 8.4825 8.4825 8.5391 8.5391 8.7283 8.7283 8.8708 8.8708 8.8843 8.8843 8.9850 8.9850 9.0860 9.0860 9.1596 9.1596 9.1714 9.1714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1443-0.4082 ( 14635 PWs) bands (ev): -43.2169 -43.2169 -43.2151 -43.2151 -43.2143 -43.2143 -43.2143 -43.2143 -22.1646 -22.1646 -22.1619 -22.1619 -22.1579 -22.1579 -22.1483 -22.1483 -21.6806 -21.6806 -21.6699 -21.6699 -21.6605 -21.6605 -21.6513 -21.6513 -21.6365 -21.6365 -21.6310 -21.6310 -21.6271 -21.6271 -21.6226 -21.6226 -6.1944 -6.1944 -5.8204 -5.8204 -5.7380 -5.7380 -5.5987 -5.5987 -5.5965 -5.5965 -5.5357 -5.5357 -5.5271 -5.5271 -5.5020 -5.5020 -2.0668 -2.0668 -2.0304 -2.0304 -2.0199 -2.0199 -2.0139 -2.0139 -1.4383 -1.4382 -1.3887 -1.3887 -1.3832 -1.3832 -1.3598 -1.3598 -1.3576 -1.3576 -1.3536 -1.3536 1.7306 1.7306 1.9361 1.9361 2.7907 2.7907 3.0574 3.0574 3.0714 3.0714 3.2235 3.2235 3.3629 3.3629 3.4959 3.4959 3.8858 3.8858 4.1208 4.1208 4.3493 4.3493 4.4329 4.4329 4.4571 4.4571 4.5429 4.5429 4.6057 4.6057 4.6131 4.6131 4.6971 4.6971 4.9170 4.9170 4.9868 4.9868 5.1144 5.1144 5.3726 5.3726 5.4227 5.4227 5.5905 5.5905 6.0444 6.0444 7.9283 7.9283 8.1410 8.1410 8.2727 8.2727 8.4389 8.4389 8.4688 8.4688 8.6029 8.6029 8.7591 8.7591 8.9739 8.9739 8.9971 8.9971 9.0941 9.0941 9.1003 9.1003 9.1227 9.1227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2887 0.2041 ( 14620 PWs) bands (ev): -43.2169 -43.2169 -43.2151 -43.2151 -43.2143 -43.2143 -43.2143 -43.2143 -22.1648 -22.1648 -22.1617 -22.1617 -22.1579 -22.1579 -22.1484 -22.1484 -21.6814 -21.6814 -21.6654 -21.6654 -21.6648 -21.6648 -21.6506 -21.6506 -21.6369 -21.6369 -21.6304 -21.6304 -21.6279 -21.6279 -21.6221 -21.6221 -6.1557 -6.1557 -5.9495 -5.9495 -5.5981 -5.5981 -5.5964 -5.5964 -5.5894 -5.5894 -5.5703 -5.5703 -5.5286 -5.5286 -5.5244 -5.5244 -2.0671 -2.0671 -2.0281 -2.0281 -2.0247 -2.0247 -2.0109 -2.0109 -1.4368 -1.4368 -1.3981 -1.3981 -1.3703 -1.3703 -1.3666 -1.3666 -1.3561 -1.3561 -1.3528 -1.3528 1.7755 1.7755 1.8778 1.8778 2.9525 2.9525 2.9627 2.9627 3.1652 3.1652 3.2228 3.2228 3.2599 3.2599 3.6939 3.6939 3.9756 3.9756 4.0494 4.0494 4.1035 4.1035 4.1404 4.1404 4.4138 4.4138 4.4278 4.4278 4.5108 4.5108 4.5586 4.5586 4.6442 4.6442 4.9179 4.9179 5.0309 5.0309 5.3687 5.3687 5.5198 5.5198 5.5337 5.5337 5.8668 5.8668 6.0881 6.0881 8.0631 8.0631 8.1399 8.1399 8.1453 8.1453 8.1496 8.1496 8.5301 8.5301 8.6999 8.6999 8.7119 8.7119 8.7737 8.7737 8.7752 8.7752 9.1063 9.1063 9.1281 9.1281 9.1394 9.1394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2887 0.5103 ( 14599 PWs) bands (ev): -43.2166 -43.2166 -43.2154 -43.2154 -43.2143 -43.2143 -43.2143 -43.2143 -22.1642 -22.1642 -22.1621 -22.1621 -22.1565 -22.1565 -22.1497 -22.1497 -21.6794 -21.6794 -21.6694 -21.6694 -21.6609 -21.6609 -21.6515 -21.6515 -21.6366 -21.6366 -21.6314 -21.6314 -21.6274 -21.6274 -21.6230 -21.6230 -6.1223 -6.1223 -5.8841 -5.8841 -5.7263 -5.7263 -5.6257 -5.6257 -5.6210 -5.6210 -5.5325 -5.5325 -5.5094 -5.5094 -5.5034 -5.5034 -2.0713 -2.0713 -2.0353 -2.0353 -2.0217 -2.0217 -2.0130 -2.0130 -1.4432 -1.4432 -1.4014 -1.4014 -1.3747 -1.3747 -1.3646 -1.3646 -1.3578 -1.3578 -1.3545 -1.3545 1.9017 1.9017 2.0356 2.0356 2.8533 2.8533 3.0930 3.0930 3.1731 3.1731 3.3235 3.3235 3.4009 3.4009 3.5576 3.5576 3.8369 3.8369 3.9595 3.9595 4.1599 4.1599 4.3245 4.3245 4.3607 4.3607 4.4028 4.4028 4.5048 4.5048 4.6798 4.6798 4.7427 4.7427 4.8232 4.8232 4.9048 4.9048 5.1893 5.1893 5.2926 5.2926 5.4429 5.4429 5.5516 5.5516 5.8332 5.8332 7.9325 7.9325 8.2154 8.2154 8.3725 8.3725 8.4825 8.4825 8.5391 8.5391 8.7283 8.7283 8.8708 8.8708 8.8843 8.8843 8.9850 8.9850 9.0860 9.0860 9.1596 9.1596 9.1714 9.1714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2887-0.4082 ( 14572 PWs) bands (ev): -43.2160 -43.2160 -43.2160 -43.2160 -43.2143 -43.2143 -43.2143 -43.2143 -22.1630 -22.1630 -22.1630 -22.1630 -22.1531 -22.1531 -22.1531 -22.1531 -21.6746 -21.6746 -21.6746 -21.6746 -21.6554 -21.6554 -21.6554 -21.6554 -21.6347 -21.6347 -21.6347 -21.6347 -21.6251 -21.6251 -21.6251 -21.6251 -5.9933 -5.9933 -5.9933 -5.9933 -5.6496 -5.6496 -5.6496 -5.6496 -5.6379 -5.6379 -5.6379 -5.6379 -5.4876 -5.4876 -5.4876 -5.4876 -2.0588 -2.0588 -2.0588 -2.0588 -2.0174 -2.0174 -2.0174 -2.0174 -1.4278 -1.4278 -1.4278 -1.4278 -1.3744 -1.3744 -1.3744 -1.3744 -1.3536 -1.3536 -1.3536 -1.3536 2.1145 2.1145 2.1145 2.1145 2.9688 2.9688 2.9688 2.9688 3.2798 3.2798 3.2798 3.2798 3.8402 3.8402 3.8402 3.8402 3.9833 3.9833 3.9833 3.9833 4.0419 4.0419 4.0419 4.0419 4.1217 4.1217 4.1217 4.1217 4.2460 4.2460 4.2460 4.2460 4.8964 4.8964 4.8964 4.8964 4.9881 4.9881 4.9881 4.9881 5.3691 5.3691 5.3691 5.3691 5.6101 5.6101 5.6101 5.6101 7.8754 7.8754 7.8754 7.8754 8.7067 8.7067 8.7067 8.7067 8.8288 8.8288 8.8288 8.8288 8.8991 8.8991 8.8991 8.8991 9.0646 9.0646 9.0646 9.0646 9.2213 9.2213 9.2213 9.2213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.5774 0.1021 ( 14599 PWs) bands (ev): -43.2166 -43.2166 -43.2154 -43.2154 -43.2143 -43.2143 -43.2143 -43.2143 -22.1642 -22.1642 -22.1621 -22.1621 -22.1565 -22.1565 -22.1497 -22.1497 -21.6794 -21.6794 -21.6694 -21.6694 -21.6609 -21.6609 -21.6515 -21.6515 -21.6366 -21.6366 -21.6314 -21.6314 -21.6274 -21.6274 -21.6230 -21.6230 -6.1223 -6.1223 -5.8841 -5.8841 -5.7263 -5.7263 -5.6257 -5.6257 -5.6210 -5.6210 -5.5325 -5.5325 -5.5094 -5.5094 -5.5034 -5.5034 -2.0713 -2.0713 -2.0353 -2.0353 -2.0217 -2.0217 -2.0130 -2.0130 -1.4432 -1.4432 -1.4014 -1.4014 -1.3747 -1.3747 -1.3646 -1.3646 -1.3578 -1.3578 -1.3545 -1.3545 1.9017 1.9017 2.0356 2.0356 2.8533 2.8533 3.0930 3.0930 3.1731 3.1731 3.3235 3.3235 3.4009 3.4009 3.5576 3.5576 3.8369 3.8369 3.9595 3.9595 4.1599 4.1599 4.3245 4.3245 4.3607 4.3607 4.4028 4.4028 4.5048 4.5048 4.6798 4.6798 4.7427 4.7427 4.8232 4.8232 4.9048 4.9048 5.1893 5.1893 5.2926 5.2926 5.4429 5.4429 5.5516 5.5516 5.8332 5.8332 7.9325 7.9325 8.2154 8.2154 8.3725 8.3725 8.4825 8.4825 8.5391 8.5391 8.7283 8.7283 8.8708 8.8708 8.8843 8.8843 8.9850 8.9850 9.0860 9.0860 9.1596 9.1596 9.1714 9.1714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.7500 0.1443 0.1021 ( 14599 PWs) bands (ev): -43.2166 -43.2166 -43.2154 -43.2154 -43.2143 -43.2143 -43.2143 -43.2143 -22.1642 -22.1642 -22.1621 -22.1621 -22.1565 -22.1565 -22.1497 -22.1497 -21.6794 -21.6794 -21.6694 -21.6694 -21.6609 -21.6609 -21.6515 -21.6515 -21.6366 -21.6366 -21.6314 -21.6314 -21.6274 -21.6274 -21.6230 -21.6230 -6.1223 -6.1223 -5.8841 -5.8841 -5.7263 -5.7263 -5.6257 -5.6257 -5.6210 -5.6210 -5.5325 -5.5325 -5.5094 -5.5094 -5.5034 -5.5034 -2.0713 -2.0713 -2.0353 -2.0353 -2.0217 -2.0217 -2.0130 -2.0130 -1.4432 -1.4432 -1.4014 -1.4014 -1.3747 -1.3747 -1.3646 -1.3646 -1.3578 -1.3578 -1.3545 -1.3545 1.9017 1.9017 2.0356 2.0356 2.8533 2.8533 3.0930 3.0930 3.1731 3.1731 3.3235 3.3235 3.4009 3.4009 3.5576 3.5576 3.8369 3.8369 3.9595 3.9595 4.1599 4.1599 4.3245 4.3245 4.3607 4.3607 4.4028 4.4028 4.5048 4.5048 4.6798 4.6798 4.7427 4.7427 4.8232 4.8232 4.9048 4.9048 5.1893 5.1893 5.2926 5.2926 5.4429 5.4429 5.5516 5.5516 5.8332 5.8332 7.9325 7.9325 8.2154 8.2154 8.3725 8.3725 8.4825 8.4825 8.5391 8.5391 8.7283 8.7283 8.8708 8.8708 8.8843 8.8843 8.9850 8.9850 9.0860 9.0860 9.1596 9.1596 9.1714 9.1714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.7500 0.1443 0.4082 ( 14635 PWs) bands (ev): -43.2169 -43.2169 -43.2151 -43.2151 -43.2143 -43.2143 -43.2143 -43.2143 -22.1646 -22.1646 -22.1619 -22.1619 -22.1579 -22.1579 -22.1483 -22.1483 -21.6806 -21.6806 -21.6699 -21.6699 -21.6605 -21.6605 -21.6513 -21.6513 -21.6365 -21.6365 -21.6310 -21.6310 -21.6271 -21.6271 -21.6226 -21.6226 -6.1944 -6.1944 -5.8204 -5.8204 -5.7380 -5.7380 -5.5987 -5.5987 -5.5965 -5.5965 -5.5357 -5.5357 -5.5271 -5.5271 -5.5020 -5.5020 -2.0668 -2.0668 -2.0304 -2.0304 -2.0199 -2.0199 -2.0139 -2.0139 -1.4383 -1.4382 -1.3887 -1.3887 -1.3832 -1.3832 -1.3598 -1.3598 -1.3576 -1.3576 -1.3537 -1.3536 1.7306 1.7306 1.9361 1.9361 2.7907 2.7907 3.0574 3.0574 3.0714 3.0714 3.2235 3.2235 3.3629 3.3629 3.4959 3.4959 3.8858 3.8858 4.1208 4.1208 4.3493 4.3493 4.4329 4.4329 4.4571 4.4571 4.5429 4.5429 4.6057 4.6057 4.6131 4.6131 4.6971 4.6971 4.9170 4.9170 4.9868 4.9868 5.1144 5.1144 5.3726 5.3726 5.4227 5.4227 5.5905 5.5905 6.0444 6.0444 7.9283 7.9283 8.1410 8.1410 8.2727 8.2727 8.4389 8.4389 8.4688 8.4688 8.6029 8.6029 8.7591 8.7591 8.9739 8.9739 8.9971 8.9971 9.0941 9.0941 9.1003 9.1003 9.1227 9.1227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.7500 0.1443-0.2041 ( 14672 PWs) bands (ev): -43.2160 -43.2160 -43.2160 -43.2160 -43.2143 -43.2143 -43.2143 -43.2143 -22.1637 -22.1637 -22.1624 -22.1624 -22.1537 -22.1537 -22.1526 -22.1526 -21.6784 -21.6784 -21.6676 -21.6676 -21.6629 -21.6629 -21.6514 -21.6514 -21.6370 -21.6370 -21.6298 -21.6298 -21.6296 -21.6296 -21.6234 -21.6234 -5.9715 -5.9715 -5.9696 -5.9696 -5.7536 -5.7536 -5.7523 -5.7523 -5.5323 -5.5323 -5.5307 -5.5307 -5.5137 -5.5137 -5.5131 -5.5131 -2.0803 -2.0803 -2.0367 -2.0367 -2.0211 -2.0211 -2.0138 -2.0138 -1.4542 -1.4542 -1.4047 -1.4047 -1.3726 -1.3726 -1.3623 -1.3623 -1.3600 -1.3600 -1.3568 -1.3568 2.1403 2.1403 2.1709 2.1709 2.8548 2.8548 2.8780 2.8780 3.4213 3.4213 3.4564 3.4564 3.6499 3.6499 3.7255 3.7255 3.7372 3.7372 3.8244 3.8244 3.8330 3.8330 3.8518 3.8518 4.4855 4.4855 4.5220 4.5220 4.5272 4.5272 4.6034 4.6034 4.7522 4.7522 4.7757 4.7757 5.0224 5.0224 5.0483 5.0483 5.2452 5.2452 5.2604 5.2604 5.5049 5.5049 5.5129 5.5129 8.3039 8.3039 8.3089 8.3089 8.3108 8.3108 8.3342 8.3342 8.7990 8.7990 8.8048 8.8048 8.8378 8.8378 8.8470 8.8470 9.1625 9.1625 9.1626 9.1626 9.1734 9.1734 9.1760 9.1760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.7081 ev ! total energy = -760.28164962 Ry Harris-Foulkes estimate = -760.28164963 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -279.19586422 Ry hartree contribution = 186.31690361 Ry xc contribution = -167.69828002 Ry ewald contribution = -499.70440897 Ry smearing contrib. (-TS) = -0.00000003 Ry convergence has been achieved in 15 iterations Writing output data file Sc2CdSe4.save init_run : 7.59s CPU 7.93s WALL ( 1 calls) electrons : 296.76s CPU 304.52s WALL ( 1 calls) Called by init_run: wfcinit : 6.24s CPU 6.35s WALL ( 1 calls) potinit : 0.11s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 251.51s CPU 253.84s WALL ( 16 calls) sum_band : 40.31s CPU 43.08s WALL ( 16 calls) v_of_rho : 0.51s CPU 0.58s WALL ( 16 calls) v_h : 0.04s CPU 0.05s WALL ( 16 calls) v_xc : 0.47s CPU 0.53s WALL ( 16 calls) newd : 3.98s CPU 6.60s WALL ( 16 calls) mix_rho : 0.34s CPU 0.39s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.43s CPU 0.49s WALL ( 792 calls) cegterg : 245.09s CPU 247.14s WALL ( 384 calls) Called by sum_band: sum_band:bec : 3.24s CPU 3.21s WALL ( 384 calls) addusdens : 3.38s CPU 5.69s WALL ( 16 calls) Called by *egterg: h_psi : 148.61s CPU 150.61s WALL ( 1908 calls) s_psi : 11.90s CPU 11.88s WALL ( 1908 calls) g_psi : 0.29s CPU 0.25s WALL ( 1500 calls) cdiaghg : 60.74s CPU 60.90s WALL ( 1860 calls) cegterg:over : 11.02s CPU 11.01s WALL ( 1500 calls) cegterg:upda : 8.23s CPU 8.25s WALL ( 1500 calls) cegterg:last : 2.95s CPU 3.00s WALL ( 384 calls) cdiaghg:chol : 2.94s CPU 2.94s WALL ( 1860 calls) cdiaghg:inve : 2.24s CPU 2.28s WALL ( 1860 calls) cdiaghg:para : 4.55s CPU 4.51s WALL ( 3720 calls) Called by h_psi: h_psi:vloc : 125.22s CPU 127.19s WALL ( 1908 calls) h_psi:vnl : 23.05s CPU 23.09s WALL ( 1908 calls) add_vuspsi : 11.53s CPU 11.52s WALL ( 1908 calls) General routines calbec : 15.78s CPU 15.86s WALL ( 2292 calls) fft : 1.24s CPU 1.49s WALL ( 490 calls) ffts : 0.07s CPU 0.06s WALL ( 128 calls) fftw : 135.01s CPU 137.34s WALL ( 683368 calls) interpolate : 0.40s CPU 0.46s WALL ( 128 calls) Parallel routines fft_scatter : 79.98s CPU 81.65s WALL ( 683986 calls) PWSCF : 5m15.35s CPU 5m27.17s WALL This run was terminated on: 6:10:50 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=