Program PWSCF v.5.4.0 starts on 21Mar2017 at 21:52:36 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 102 26 7 10128 1300 195 Max 103 27 8 10136 1330 202 Sum 7347 1879 537 729631 94813 14257 bravais-lattice index = 14 lattice parameter (alat) = 9.3196 a.u. unit-cell volume = 2674.2321 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 41.0000 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)= 9.319562 celldm(2)= 1.660888 celldm(3)= 1.989172 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.660888 0.000000 ) a(3) = ( 0.000000 0.000000 1.989172 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.602088 -0.000000 ) b(3) = ( 0.000000 0.000000 0.502722 ) 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 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. # 4 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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) Sb 5.00 121.76000 Sb( 1.00) K 9.00 39.09830 K( 1.00) Sr 10.00 87.62000 Sr( 1.00) 2 Sym. Ops. (no inversion) found (note: 2 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 - cart. axis [1,0,0] cryst. s( 2) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_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 - cart. axis [1,0,0] -s -2 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.1675739), wk = 0.0277778 k( 3) = ( 0.0000000 0.1505219 -0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.1505219 0.1675739), wk = 0.0277778 k( 5) = ( 0.0000000 -0.3010438 0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 -0.3010438 0.1675739), wk = 0.0277778 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.1666667 -0.0000000 0.1675739), wk = 0.0555556 k( 9) = ( 0.1666667 0.1505219 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1505219 0.1675739), wk = 0.0555556 k( 11) = ( 0.1666667 -0.3010438 0.0000000), wk = 0.0277778 k( 12) = ( 0.1666667 -0.3010438 0.1675739), wk = 0.0555556 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0277778 k( 14) = ( 0.3333333 -0.0000000 0.1675739), wk = 0.0555556 k( 15) = ( 0.3333333 0.1505219 -0.0000000), wk = 0.0555556 k( 16) = ( 0.3333333 0.1505219 0.1675739), wk = 0.0555556 k( 17) = ( 0.3333333 -0.3010438 -0.0000000), wk = 0.0277778 k( 18) = ( 0.3333333 -0.3010438 0.1675739), wk = 0.0555556 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 20) = ( -0.5000000 0.0000000 0.1675739), wk = 0.0277778 k( 21) = ( -0.5000000 0.1505219 0.0000000), wk = 0.0277778 k( 22) = ( -0.5000000 0.1505219 0.1675739), wk = 0.0277778 k( 23) = ( -0.5000000 -0.3010438 0.0000000), wk = 0.0138889 k( 24) = ( -0.5000000 -0.3010438 0.1675739), wk = 0.0277778 k( 25) = ( 0.0000000 0.1505219 -0.1675739), wk = 0.0277778 k( 26) = ( -0.1666667 0.1505219 -0.1675739), wk = 0.0555556 k( 27) = ( -0.3333333 0.1505219 -0.1675739), wk = 0.0555556 k( 28) = ( 0.5000000 0.1505219 -0.1675739), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0277778 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.2500000 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2500000 0.3333333), wk = 0.0555556 k( 11) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 12) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0277778 k( 14) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0555556 k( 15) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.0555556 k( 16) = ( 0.3333333 0.2500000 0.3333333), wk = 0.0555556 k( 17) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0277778 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 20) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0277778 k( 21) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0277778 k( 22) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0277778 k( 23) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0138889 k( 24) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0277778 k( 25) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0277778 k( 26) = ( -0.1666667 0.2500000 -0.3333333), wk = 0.0555556 k( 27) = ( -0.3333333 0.2500000 -0.3333333), wk = 0.0555556 k( 28) = ( 0.5000000 0.2500000 -0.3333333), wk = 0.0277778 Dense grid: 729631 G-vectors FFT dimensions: ( 75, 125, 150) Smooth grid: 94813 G-vectors FFT dimensions: ( 40, 64, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.66 Mb ( 362, 120) NL pseudopotentials 1.13 Mb ( 181, 408) Each V/rho on FFT grid 0.43 Mb ( 28125) Each G-vector array 0.08 Mb ( 10136) G-vector shells 0.04 Mb ( 5119) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.65 Mb ( 362, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 1.49 Mb ( 408, 2, 120) Arrays for rho mixing 3.43 Mb ( 28125, 8) Initial potential from superposition of free atoms starting charge 99.89940, renormalised to 100.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 15.1 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.42E-04, avg # of iterations = 5.8 total cpu time spent up to now is 61.9 secs total energy = -656.30570437 Ry Harris-Foulkes estimate = -656.49999252 Ry estimated scf accuracy < 0.32250526 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-04, avg # of iterations = 5.6 total cpu time spent up to now is 90.1 secs total energy = -656.28198060 Ry Harris-Foulkes estimate = -656.51884632 Ry estimated scf accuracy < 0.51526237 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-04, avg # of iterations = 5.1 total cpu time spent up to now is 114.1 secs total energy = -656.39661671 Ry Harris-Foulkes estimate = -656.44863928 Ry estimated scf accuracy < 0.14855882 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-04, avg # of iterations = 3.8 total cpu time spent up to now is 134.5 secs total energy = -656.42143906 Ry Harris-Foulkes estimate = -656.42267274 Ry estimated scf accuracy < 0.00392525 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-06, avg # of iterations = 7.6 total cpu time spent up to now is 166.0 secs total energy = -656.42273913 Ry Harris-Foulkes estimate = -656.42310645 Ry estimated scf accuracy < 0.00089286 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.93E-07, avg # of iterations = 2.3 total cpu time spent up to now is 184.8 secs total energy = -656.42288428 Ry Harris-Foulkes estimate = -656.42291623 Ry estimated scf accuracy < 0.00009046 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-08, avg # of iterations = 3.8 total cpu time spent up to now is 206.1 secs total energy = -656.42290988 Ry Harris-Foulkes estimate = -656.42291138 Ry estimated scf accuracy < 0.00000460 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-09, avg # of iterations = 3.6 total cpu time spent up to now is 229.8 secs total energy = -656.42291170 Ry Harris-Foulkes estimate = -656.42291197 Ry estimated scf accuracy < 0.00000090 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.00E-10, avg # of iterations = 3.0 total cpu time spent up to now is 250.4 secs total energy = -656.42291190 Ry Harris-Foulkes estimate = -656.42291195 Ry estimated scf accuracy < 0.00000015 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-10, avg # of iterations = 3.0 total cpu time spent up to now is 270.2 secs total energy = -656.42291193 Ry Harris-Foulkes estimate = -656.42291195 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-11, avg # of iterations = 3.3 total cpu time spent up to now is 290.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11849 PWs) bands (ev): -29.2087 -29.2087 -29.2022 -29.2022 -25.1215 -25.1215 -25.1158 -25.1158 -24.6650 -24.6650 -24.6635 -24.6635 -12.0458 -12.0458 -12.0142 -12.0142 -10.9433 -10.9433 -10.9050 -10.9050 -10.8768 -10.8768 -10.8364 -10.8364 -8.8519 -8.8519 -8.8306 -8.8306 -8.6223 -8.6223 -8.5754 -8.5754 -8.5524 -8.5524 -8.5066 -8.5066 -8.3953 -8.3953 -8.3485 -8.3485 -8.1516 -8.1516 -8.1203 -8.1203 -8.1135 -8.1135 -8.0973 -8.0973 -2.9872 -2.9872 -2.9202 -2.9202 -2.8662 -2.8662 -2.8148 -2.8148 -2.7256 -2.7256 -2.4218 -2.4218 -2.3845 -2.3845 -2.2315 -2.2315 -2.0484 -2.0484 -2.0295 -2.0295 -2.0281 -2.0281 -1.7007 -1.7007 -1.4709 -1.4709 -1.3741 -1.3741 2.2314 2.2314 3.0672 3.0672 3.7845 3.7845 4.1424 4.1424 4.7822 4.7822 5.0196 5.0196 5.1099 5.1099 5.1549 5.1549 5.4016 5.4016 5.5807 5.5807 6.0884 6.0884 6.2634 6.2634 6.4701 6.4701 7.4575 7.4575 7.5171 7.5171 8.1069 8.1069 8.1485 8.1485 8.4755 8.4755 8.7620 8.7620 8.9108 8.9108 9.0702 9.0703 9.1248 9.1248 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 0.9995 0.9995 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1676 ( 11892 PWs) bands (ev): -29.2087 -29.2087 -29.2022 -29.2022 -25.1215 -25.1215 -25.1158 -25.1158 -24.6651 -24.6651 -24.6635 -24.6635 -12.0458 -12.0458 -12.0142 -12.0142 -10.9433 -10.9433 -10.9050 -10.9050 -10.8768 -10.8768 -10.8364 -10.8364 -8.8519 -8.8518 -8.8306 -8.8305 -8.6223 -8.6219 -8.5754 -8.5754 -8.5530 -8.5526 -8.5065 -8.5063 -8.3960 -8.3945 -8.3493 -8.3484 -8.1516 -8.1511 -8.1200 -8.1185 -8.1143 -8.1132 -8.0999 -8.0980 -2.9790 -2.9695 -2.9431 -2.9393 -2.8643 -2.8628 -2.7689 -2.7680 -2.7246 -2.7180 -2.4275 -2.4188 -2.4131 -2.4067 -2.2323 -2.2270 -2.0500 -2.0500 -2.0302 -2.0300 -2.0285 -2.0284 -1.7508 -1.7503 -1.4704 -1.4472 -1.3848 -1.3628 2.2611 2.2628 3.2832 3.2862 3.7962 3.8245 3.9857 4.0248 4.8442 4.9131 4.9446 4.9586 4.9857 5.0224 5.0399 5.1098 5.2613 5.3093 5.3642 5.3851 5.8145 5.8530 6.1816 6.1870 6.9184 6.9276 7.6432 7.6626 7.9383 7.9574 8.0622 8.0801 8.3922 8.3922 8.5428 8.6003 8.8769 8.8843 8.9057 8.9350 9.0536 9.0643 9.1659 9.1889 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1505-0.0000 ( 11868 PWs) bands (ev): -29.2077 -29.2077 -29.2031 -29.2031 -25.1207 -25.1207 -25.1167 -25.1167 -24.6648 -24.6648 -24.6637 -24.6637 -12.0408 -12.0408 -12.0185 -12.0185 -10.9327 -10.9327 -10.9037 -10.9036 -10.8784 -10.8783 -10.8484 -10.8483 -8.8473 -8.8472 -8.8323 -8.8323 -8.6154 -8.6154 -8.5819 -8.5819 -8.5489 -8.5489 -8.5170 -8.5169 -8.3862 -8.3862 -8.3540 -8.3540 -8.1479 -8.1479 -8.1269 -8.1269 -8.1098 -8.1098 -8.0995 -8.0995 -2.9775 -2.9775 -2.9327 -2.9327 -2.8561 -2.8561 -2.8227 -2.8227 -2.6538 -2.6537 -2.4453 -2.4452 -2.3616 -2.3615 -2.2464 -2.2464 -2.0470 -2.0470 -2.0383 -2.0383 -2.0019 -2.0019 -1.7639 -1.7639 -1.4727 -1.4727 -1.4219 -1.4219 2.3756 2.3756 2.8694 2.8694 3.8593 3.8593 4.4025 4.4025 4.8550 4.8551 4.9990 4.9991 5.0949 5.0949 5.2401 5.2401 5.3042 5.3042 5.4985 5.4985 5.7094 5.7094 6.0273 6.0273 6.9238 6.9238 7.2775 7.2775 7.6555 7.6555 8.0440 8.0440 8.4509 8.4509 8.5499 8.5499 8.7455 8.7455 8.9353 8.9353 9.0088 9.0088 9.0760 9.0760 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1505 0.1676 ( 11888 PWs) bands (ev): -29.2077 -29.2077 -29.2031 -29.2031 -25.1207 -25.1207 -25.1167 -25.1167 -24.6648 -24.6648 -24.6638 -24.6638 -12.0408 -12.0408 -12.0185 -12.0184 -10.9327 -10.9327 -10.9037 -10.9035 -10.8784 -10.8783 -10.8484 -10.8483 -8.8473 -8.8471 -8.8323 -8.8322 -8.6154 -8.6151 -8.5819 -8.5818 -8.5493 -8.5490 -8.5170 -8.5169 -8.3867 -8.3856 -8.3545 -8.3540 -8.1482 -8.1479 -8.1276 -8.1271 -8.1095 -8.1081 -8.1009 -8.0996 -2.9735 -2.9662 -2.9468 -2.9462 -2.8554 -2.8533 -2.8042 -2.8041 -2.6348 -2.6235 -2.4516 -2.4458 -2.3787 -2.3730 -2.2481 -2.2417 -2.0480 -2.0479 -2.0376 -2.0374 -2.0011 -2.0003 -1.7805 -1.7787 -1.5015 -1.4791 -1.4472 -1.4226 2.4116 2.4126 3.0363 3.0370 3.9347 3.9528 4.2189 4.2591 4.6395 4.6579 4.9277 4.9467 4.9968 5.0147 5.1272 5.1447 5.3654 5.4165 5.4751 5.5074 5.6830 5.7063 6.0304 6.0335 7.1485 7.1534 7.4240 7.4396 7.8450 7.8509 8.0967 8.1013 8.2888 8.3031 8.4832 8.5178 8.7848 8.7959 8.9520 8.9542 9.1362 9.1438 9.1974 9.2284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3010 0.0000 ( 11840 PWs) bands (ev): -29.2056 -29.2056 -29.2053 -29.2053 -25.1187 -25.1187 -25.1186 -25.1186 -24.6643 -24.6643 -24.6642 -24.6642 -12.0294 -12.0294 -12.0291 -12.0291 -10.9116 -10.9116 -10.9113 -10.9113 -10.8710 -10.8710 -10.8708 -10.8708 -8.8384 -8.8384 -8.8382 -8.8382 -8.5985 -8.5985 -8.5983 -8.5983 -8.5362 -8.5362 -8.5360 -8.5360 -8.3686 -8.3686 -8.3685 -8.3685 -8.1383 -8.1383 -8.1382 -8.1382 -8.1044 -8.1044 -8.1044 -8.1044 -2.9560 -2.9560 -2.9559 -2.9559 -2.8378 -2.8378 -2.8377 -2.8377 -2.5213 -2.5213 -2.5212 -2.5212 -2.3013 -2.3013 -2.3012 -2.3012 -2.0435 -2.0435 -2.0434 -2.0434 -1.9162 -1.9162 -1.9161 -1.9161 -1.4624 -1.4624 -1.4623 -1.4623 2.6154 2.6154 2.6154 2.6154 4.2238 4.2238 4.2239 4.2239 4.9132 4.9132 4.9133 4.9133 5.1420 5.1420 5.1421 5.1421 5.4611 5.4611 5.4611 5.4611 5.7638 5.7638 5.7639 5.7639 7.0083 7.0083 7.0084 7.0084 7.8836 7.8836 7.8837 7.8837 8.4566 8.4566 8.4566 8.4566 8.8481 8.8481 8.8481 8.8481 9.2295 9.2295 9.2296 9.2296 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3010 0.1676 ( 11872 PWs) bands (ev): -29.2056 -29.2056 -29.2053 -29.2053 -25.1188 -25.1188 -25.1186 -25.1186 -24.6643 -24.6643 -24.6642 -24.6642 -12.0294 -12.0294 -12.0291 -12.0291 -10.9115 -10.9115 -10.9113 -10.9113 -10.8710 -10.8710 -10.8708 -10.8708 -8.8384 -8.8383 -8.8382 -8.8382 -8.5985 -8.5984 -8.5983 -8.5982 -8.5365 -8.5364 -8.5364 -8.5362 -8.3687 -8.3686 -8.3685 -8.3684 -8.1391 -8.1391 -8.1390 -8.1390 -8.1038 -8.1038 -8.1037 -8.1037 -2.9604 -2.9603 -2.9570 -2.9570 -2.8329 -2.8329 -2.8322 -2.8322 -2.5160 -2.5159 -2.5025 -2.5024 -2.3087 -2.3086 -2.2982 -2.2982 -2.0432 -2.0432 -2.0431 -2.0431 -1.9096 -1.9096 -1.9054 -1.9054 -1.4989 -1.4988 -1.4951 -1.4951 2.7093 2.7094 2.7096 2.7096 4.1804 4.1805 4.1838 4.1839 4.8036 4.8037 4.8151 4.8151 5.0218 5.0219 5.0393 5.0393 5.4771 5.4771 5.5256 5.5257 5.7896 5.7897 5.8032 5.8033 7.2240 7.2241 7.2411 7.2412 7.9024 7.9025 7.9054 7.9055 8.3689 8.3689 8.3819 8.3819 8.9349 8.9349 8.9490 8.9490 9.1396 9.1397 9.1405 9.1406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000-0.0000 ( 11853 PWs) bands (ev): -29.2085 -29.2085 -29.2020 -29.2020 -25.1209 -25.1209 -25.1156 -25.1156 -24.6648 -24.6648 -24.6638 -24.6638 -12.0468 -12.0467 -12.0167 -12.0166 -10.9412 -10.9411 -10.9092 -10.9091 -10.8823 -10.8823 -10.8392 -10.8390 -8.8568 -8.8564 -8.8334 -8.8267 -8.6389 -8.6208 -8.5912 -8.5891 -8.5539 -8.5513 -8.5169 -8.5121 -8.3776 -8.3690 -8.3682 -8.3499 -8.1506 -8.1450 -8.1313 -8.1237 -8.1125 -8.1075 -8.0989 -8.0964 -3.0130 -2.9943 -2.9245 -2.9122 -2.8277 -2.8185 -2.7838 -2.7789 -2.6801 -2.6444 -2.5382 -2.4973 -2.2968 -2.2465 -2.2251 -2.2166 -2.0654 -2.0416 -2.0265 -2.0264 -2.0189 -2.0173 -1.6661 -1.6190 -1.4470 -1.4414 -1.3802 -1.3599 2.1814 2.1903 3.1269 3.1382 3.7562 3.8164 3.8956 3.9777 4.4107 4.5900 4.7023 4.7110 4.9103 4.9366 4.9812 5.0405 5.0780 5.1317 5.3325 5.3701 5.6575 5.6974 6.0203 6.0482 7.2694 7.3165 7.7639 7.7670 8.1430 8.1632 8.2664 8.2799 8.3934 8.4132 8.5070 8.5773 8.8173 8.9386 8.9699 8.9716 9.0561 9.0691 9.2633 9.2763 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000 0.1676 ( 11877 PWs) bands (ev): -29.2085 -29.2085 -29.2020 -29.2020 -25.1209 -25.1209 -25.1156 -25.1156 -24.6648 -24.6648 -24.6638 -24.6638 -12.0468 -12.0467 -12.0167 -12.0166 -10.9412 -10.9411 -10.9092 -10.9091 -10.8823 -10.8823 -10.8391 -10.8390 -8.8567 -8.8564 -8.8334 -8.8268 -8.6386 -8.6210 -8.5911 -8.5890 -8.5545 -8.5515 -8.5168 -8.5120 -8.3782 -8.3690 -8.3679 -8.3500 -8.1501 -8.1453 -8.1319 -8.1234 -8.1111 -8.1067 -8.1001 -8.0981 -3.0092 -2.9994 -2.9237 -2.9156 -2.8301 -2.8103 -2.7773 -2.7662 -2.6565 -2.6163 -2.5446 -2.5041 -2.3052 -2.2500 -2.2363 -2.2120 -2.0656 -2.0419 -2.0273 -2.0271 -2.0182 -2.0172 -1.7073 -1.6705 -1.4495 -1.4229 -1.3818 -1.3544 2.2158 2.2256 3.2427 3.2666 3.7665 3.8309 3.9017 4.0104 4.2693 4.4325 4.5583 4.5929 4.8756 4.9282 5.0800 5.1109 5.1503 5.2103 5.3063 5.3238 5.5016 5.6182 5.8302 5.9774 7.4194 7.4713 7.7498 7.7649 8.3095 8.3241 8.3903 8.4249 8.4889 8.5337 8.6231 8.6805 8.7289 8.7525 8.9818 9.0012 9.1492 9.1714 9.2710 9.2938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1505-0.0000 ( 11862 PWs) bands (ev): -29.2075 -29.2075 -29.2029 -29.2029 -25.1201 -25.1201 -25.1164 -25.1164 -24.6647 -24.6647 -24.6639 -24.6639 -12.0420 -12.0420 -12.0207 -12.0206 -10.9311 -10.9310 -10.9064 -10.9062 -10.8845 -10.8844 -10.8515 -10.8513 -8.8528 -8.8518 -8.8353 -8.8291 -8.6339 -8.6177 -8.6003 -8.5957 -8.5475 -8.5460 -8.5201 -8.5162 -8.3822 -8.3726 -8.3608 -8.3512 -8.1471 -8.1464 -8.1356 -8.1259 -8.1120 -8.1070 -8.0974 -8.0954 -3.0100 -2.9959 -2.9204 -2.9097 -2.8370 -2.8335 -2.7744 -2.7683 -2.6629 -2.6148 -2.5058 -2.4581 -2.2988 -2.2586 -2.2308 -2.2219 -2.0644 -2.0531 -2.0205 -2.0192 -1.9937 -1.9922 -1.7307 -1.6942 -1.4586 -1.4532 -1.4046 -1.3832 2.3107 2.3226 2.8939 2.9147 3.8988 3.9293 4.0605 4.1344 4.4660 4.5594 4.5973 4.6296 4.9683 4.9828 5.0316 5.0672 5.1132 5.1572 5.3423 5.3825 5.5359 5.5653 5.7892 5.8024 7.5542 7.6198 7.7558 7.7819 8.0870 8.1063 8.2393 8.2548 8.4363 8.4477 8.6626 8.6908 8.7205 8.7214 8.8546 8.8694 9.1284 9.1326 9.2327 9.2540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667 0.1505 0.1676 ( 11865 PWs) bands (ev): -29.2075 -29.2075 -29.2029 -29.2029 -25.1201 -25.1201 -25.1164 -25.1164 -24.6646 -24.6646 -24.6639 -24.6639 -12.0420 -12.0420 -12.0207 -12.0206 -10.9311 -10.9310 -10.9064 -10.9062 -10.8845 -10.8843 -10.8515 -10.8513 -8.8528 -8.8517 -8.8353 -8.8291 -8.6337 -8.6178 -8.6003 -8.5957 -8.5479 -8.5461 -8.5201 -8.5161 -8.3824 -8.3724 -8.3606 -8.3513 -8.1470 -8.1466 -8.1362 -8.1262 -8.1108 -8.1072 -8.0974 -8.0960 -3.0080 -3.0006 -2.9192 -2.9126 -2.8356 -2.8280 -2.7701 -2.7646 -2.6446 -2.6056 -2.4905 -2.4577 -2.3063 -2.2588 -2.2397 -2.2186 -2.0646 -2.0533 -2.0206 -2.0188 -1.9907 -1.9891 -1.7412 -1.7113 -1.4820 -1.4621 -1.4210 -1.3890 2.3451 2.3582 2.9826 3.0105 3.9120 3.9403 4.0860 4.1885 4.2681 4.3754 4.5960 4.6467 4.8180 4.8468 5.0424 5.1069 5.1842 5.2171 5.3575 5.3955 5.5234 5.5653 5.7429 5.7633 7.5708 7.6250 7.8265 7.8792 8.0799 8.1280 8.2128 8.2407 8.4959 8.5337 8.5967 8.6230 8.7849 8.8215 8.9419 8.9684 9.1035 9.1250 9.3347 9.3794 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.3010 0.0000 ( 11846 PWs) bands (ev): -29.2054 -29.2054 -29.2051 -29.2051 -25.1183 -25.1183 -25.1181 -25.1181 -24.6643 -24.6643 -24.6642 -24.6642 -12.0319 -12.0317 -12.0302 -12.0300 -10.9133 -10.9131 -10.9096 -10.9093 -10.8769 -10.8767 -10.8755 -10.8753 -8.8470 -8.8470 -8.8354 -8.8354 -8.6217 -8.6215 -8.6043 -8.6041 -8.5425 -8.5424 -8.5220 -8.5219 -8.3800 -8.3800 -8.3543 -8.3542 -8.1457 -8.1457 -8.1342 -8.1342 -8.1087 -8.1086 -8.0953 -8.0953 -3.0024 -3.0023 -2.9117 -2.9117 -2.8430 -2.8430 -2.7664 -2.7664 -2.6262 -2.6261 -2.4156 -2.4155 -2.2985 -2.2985 -2.2326 -2.2325 -2.0612 -2.0612 -2.0196 -2.0195 -1.8933 -1.8933 -1.8733 -1.8732 -1.4660 -1.4660 -1.4032 -1.4031 2.5659 2.5659 2.6080 2.6081 4.1853 4.1854 4.2103 4.2104 4.3774 4.3774 4.4422 4.4422 5.0443 5.0443 5.1107 5.1107 5.2215 5.2216 5.3296 5.3297 5.5346 5.5346 5.5796 5.5797 7.6364 7.6364 7.7197 7.7197 8.1093 8.1094 8.1382 8.1383 8.5997 8.5998 8.6483 8.6483 8.8332 8.8333 8.8472 8.8472 9.2777 9.2777 9.2863 9.2864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.3010 0.1676 ( 11862 PWs) bands (ev): -29.2054 -29.2054 -29.2051 -29.2051 -25.1183 -25.1183 -25.1182 -25.1182 -24.6643 -24.6643 -24.6642 -24.6642 -12.0319 -12.0316 -12.0302 -12.0299 -10.9132 -10.9130 -10.9095 -10.9093 -10.8769 -10.8767 -10.8755 -10.8753 -8.8470 -8.8470 -8.8354 -8.8353 -8.6218 -8.6217 -8.6044 -8.6042 -8.5427 -8.5427 -8.5220 -8.5220 -8.3800 -8.3799 -8.3542 -8.3542 -8.1462 -8.1462 -8.1344 -8.1343 -8.1088 -8.1087 -8.0948 -8.0947 -3.0043 -3.0042 -2.9120 -2.9120 -2.8398 -2.8398 -2.7654 -2.7654 -2.6197 -2.6197 -2.4036 -2.4035 -2.2984 -2.2984 -2.2342 -2.2341 -2.0611 -2.0611 -2.0197 -2.0195 -1.8827 -1.8826 -1.8647 -1.8646 -1.4960 -1.4959 -1.4310 -1.4310 2.6224 2.6225 2.6634 2.6634 4.0652 4.0652 4.1089 4.1090 4.5147 4.5147 4.5790 4.5791 4.8964 4.8964 4.9704 4.9705 5.2430 5.2431 5.2971 5.2972 5.5783 5.5783 5.6409 5.6409 7.7493 7.7493 7.8303 7.8303 8.0195 8.0195 8.0455 8.0456 8.5434 8.5435 8.5735 8.5735 8.9566 8.9567 8.9773 8.9774 9.1224 9.1224 9.1529 9.1529 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 11857 PWs) bands (ev): -29.2081 -29.2081 -29.2016 -29.2016 -25.1196 -25.1196 -25.1152 -25.1152 -24.6644 -24.6644 -24.6642 -24.6642 -12.0488 -12.0488 -12.0217 -12.0216 -10.9371 -10.9371 -10.9189 -10.9189 -10.8930 -10.8930 -10.8427 -10.8425 -8.8688 -8.8685 -8.8313 -8.8243 -8.6679 -8.6592 -8.5975 -8.5912 -8.5511 -8.5423 -8.5271 -8.5267 -8.3931 -8.3749 -8.3431 -8.3329 -8.1568 -8.1498 -8.1405 -8.1310 -8.1114 -8.1054 -8.0887 -8.0876 -3.0029 -2.9947 -2.9432 -2.9225 -2.8545 -2.8328 -2.7402 -2.7112 -2.5752 -2.5702 -2.4409 -2.3982 -2.2798 -2.2485 -2.1784 -2.1739 -2.0370 -2.0259 -2.0154 -2.0136 -1.9641 -1.9241 -1.5148 -1.4926 -1.4245 -1.4148 -1.3770 -1.3406 1.9100 1.9242 2.7661 2.8004 3.6232 3.6328 3.8401 3.9181 4.2749 4.2915 4.5413 4.5846 4.7033 4.7517 4.8499 4.8826 4.8971 5.0007 5.0760 5.1380 5.3806 5.4241 5.6725 5.6917 7.6780 7.6961 7.7827 7.7900 8.2301 8.2503 8.3495 8.3726 8.4602 8.4679 8.6215 8.6608 8.9098 8.9239 8.9702 8.9748 9.0973 9.1208 9.1942 9.2111 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.1676 ( 11850 PWs) bands (ev): -29.2081 -29.2081 -29.2016 -29.2016 -25.1196 -25.1196 -25.1152 -25.1152 -24.6644 -24.6644 -24.6642 -24.6642 -12.0488 -12.0488 -12.0217 -12.0216 -10.9372 -10.9371 -10.9188 -10.9188 -10.8930 -10.8930 -10.8426 -10.8425 -8.8687 -8.8685 -8.8313 -8.8244 -8.6678 -8.6592 -8.5976 -8.5913 -8.5515 -8.5424 -8.5270 -8.5268 -8.3937 -8.3753 -8.3426 -8.3322 -8.1572 -8.1503 -8.1403 -8.1308 -8.1115 -8.1059 -8.0889 -8.0868 -3.0049 -2.9970 -2.9385 -2.9237 -2.8509 -2.8296 -2.7412 -2.7119 -2.5806 -2.5671 -2.4283 -2.3814 -2.2809 -2.2511 -2.1823 -2.1737 -2.0375 -2.0268 -2.0158 -2.0137 -1.9608 -1.9180 -1.5360 -1.5200 -1.4279 -1.4096 -1.3731 -1.3414 1.9044 1.9186 2.8053 2.8435 3.5974 3.6059 3.7682 3.8231 4.2800 4.4074 4.4852 4.6293 4.7194 4.7933 4.8518 4.8804 4.9592 5.1213 5.1551 5.2584 5.3179 5.3969 5.5641 5.6312 7.3852 7.4089 7.6962 7.7264 8.1521 8.1776 8.2652 8.2891 8.5198 8.5520 8.6455 8.6675 8.8783 8.9223 9.0154 9.0581 9.4246 9.4298 9.5225 9.5445 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.1505-0.0000 ( 11846 PWs) bands (ev): -29.2071 -29.2071 -29.2025 -29.2025 -25.1190 -25.1190 -25.1158 -25.1158 -24.6644 -24.6643 -24.6642 -24.6642 -12.0444 -12.0444 -12.0252 -12.0252 -10.9288 -10.9287 -10.9126 -10.9123 -10.8967 -10.8965 -10.8554 -10.8552 -8.8632 -8.8620 -8.8361 -8.8295 -8.6614 -8.6557 -8.6152 -8.6077 -8.5394 -8.5388 -8.5278 -8.5230 -8.3865 -8.3720 -8.3449 -8.3396 -8.1543 -8.1507 -8.1396 -8.1318 -8.1080 -8.1035 -8.0908 -8.0898 -3.0024 -2.9971 -2.9356 -2.9197 -2.8479 -2.8233 -2.7614 -2.7374 -2.5634 -2.5541 -2.4205 -2.3957 -2.2701 -2.2367 -2.1870 -2.1789 -2.0357 -2.0289 -2.0145 -2.0126 -1.9087 -1.8841 -1.5827 -1.5577 -1.4465 -1.4380 -1.3610 -1.3447 2.0161 2.0315 2.6016 2.6298 3.7170 3.7232 3.9260 4.0139 4.2254 4.2305 4.4428 4.5179 4.7193 4.7204 4.8818 4.9412 4.9860 5.0925 5.1309 5.1409 5.3379 5.3504 5.5523 5.5629 7.6054 7.6291 7.9422 7.9453 8.2880 8.3148 8.4534 8.4635 8.5620 8.5840 8.6442 8.6615 8.8019 8.8253 8.8717 8.8986 9.2414 9.2529 9.2786 9.2867 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.1505 0.1676 ( 11853 PWs) bands (ev): -29.2071 -29.2071 -29.2025 -29.2025 -25.1189 -25.1189 -25.1159 -25.1159 -24.6644 -24.6644 -24.6642 -24.6642 -12.0444 -12.0444 -12.0252 -12.0252 -10.9287 -10.9287 -10.9125 -10.9122 -10.8967 -10.8965 -10.8554 -10.8552 -8.8632 -8.8620 -8.8361 -8.8295 -8.6614 -8.6558 -8.6154 -8.6079 -8.5395 -8.5390 -8.5278 -8.5230 -8.3868 -8.3722 -8.3445 -8.3392 -8.1544 -8.1509 -8.1395 -8.1317 -8.1081 -8.1040 -8.0908 -8.0894 -3.0038 -2.9988 -2.9320 -2.9204 -2.8453 -2.8210 -2.7631 -2.7373 -2.5647 -2.5536 -2.4104 -2.3860 -2.2699 -2.2370 -2.1901 -2.1792 -2.0359 -2.0289 -2.0149 -2.0127 -1.9027 -1.8764 -1.5831 -1.5681 -1.4543 -1.4437 -1.3735 -1.3493 2.0081 2.0235 2.6174 2.6473 3.6591 3.6728 3.8478 3.9029 4.2815 4.3493 4.5307 4.6036 4.7095 4.7296 4.9007 4.9582 5.0381 5.1389 5.1929 5.2485 5.3310 5.3562 5.5157 5.5455 7.3824 7.3923 7.5870 7.6279 8.1814 8.1942 8.4352 8.4483 8.5036 8.5155 8.5916 8.6167 8.9412 8.9683 9.0324 9.0894 9.2767 9.2901 9.5307 9.5571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3010-0.0000 ( 11882 PWs) bands (ev): -29.2050 -29.2050 -29.2047 -29.2047 -25.1175 -25.1175 -25.1173 -25.1173 -24.6644 -24.6644 -24.6643 -24.6643 -12.0354 -12.0352 -12.0337 -12.0335 -10.9160 -10.9158 -10.9111 -10.9109 -10.8852 -10.8850 -10.8826 -10.8824 -8.8532 -8.8531 -8.8412 -8.8411 -8.6482 -8.6481 -8.6313 -8.6311 -8.5358 -8.5357 -8.5227 -8.5227 -8.3728 -8.3728 -8.3482 -8.3482 -8.1510 -8.1509 -8.1369 -8.1368 -8.1002 -8.1001 -8.0948 -8.0947 -3.0006 -3.0005 -2.9229 -2.9228 -2.8247 -2.8246 -2.7726 -2.7725 -2.5495 -2.5494 -2.3966 -2.3965 -2.2407 -2.2406 -2.1908 -2.1907 -2.0330 -2.0329 -2.0132 -2.0131 -1.7736 -1.7736 -1.7259 -1.7259 -1.4454 -1.4453 -1.3508 -1.3507 2.2691 2.2692 2.3159 2.3160 3.8956 3.8957 4.0287 4.0287 4.1894 4.1894 4.2953 4.2953 4.8545 4.8546 4.8744 4.8745 5.0810 5.0810 5.1836 5.1836 5.3171 5.3172 5.3909 5.3910 7.8902 7.8903 7.9026 7.9027 8.3684 8.3684 8.3903 8.3904 8.5242 8.5242 8.5638 8.5638 8.8561 8.8562 8.8710 8.8710 9.3399 9.3399 9.3850 9.3851 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3010 0.1676 ( 11860 PWs) bands (ev): -29.2050 -29.2050 -29.2047 -29.2047 -25.1175 -25.1175 -25.1173 -25.1173 -24.6644 -24.6644 -24.6642 -24.6642 -12.0354 -12.0352 -12.0337 -12.0334 -10.9159 -10.9157 -10.9111 -10.9109 -10.8852 -10.8850 -10.8826 -10.8825 -8.8532 -8.8532 -8.8412 -8.8411 -8.6485 -8.6483 -8.6314 -8.6313 -8.5359 -8.5358 -8.5227 -8.5227 -8.3725 -8.3725 -8.3481 -8.3481 -8.1507 -8.1507 -8.1370 -8.1369 -8.1006 -8.1006 -8.0946 -8.0945 -3.0016 -3.0015 -2.9216 -2.9215 -2.8237 -2.8236 -2.7728 -2.7727 -2.5484 -2.5483 -2.3919 -2.3918 -2.2395 -2.2395 -2.1920 -2.1919 -2.0326 -2.0326 -2.0134 -2.0133 -1.7648 -1.7648 -1.7184 -1.7184 -1.4600 -1.4599 -1.3632 -1.3631 2.2663 2.2664 2.3090 2.3091 3.7748 3.7748 3.8564 3.8564 4.4102 4.4102 4.5000 4.5000 4.8452 4.8453 4.9103 4.9103 5.0758 5.0759 5.1424 5.1424 5.3903 5.3904 5.4272 5.4272 7.6255 7.6255 7.6501 7.6501 8.0525 8.0526 8.0742 8.0743 8.7118 8.7119 8.7304 8.7305 8.7919 8.7920 8.8002 8.8002 9.6112 9.6112 9.6357 9.6357 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 ( 11830 PWs) bands (ev): -29.2079 -29.2079 -29.2014 -29.2014 -25.1189 -25.1189 -25.1150 -25.1150 -24.6645 -24.6645 -24.6640 -24.6640 -12.0498 -12.0498 -12.0242 -12.0242 -10.9353 -10.9353 -10.9242 -10.9242 -10.8982 -10.8982 -10.8436 -10.8436 -8.8754 -8.8754 -8.8266 -8.8266 -8.6808 -8.6808 -8.5939 -8.5939 -8.5432 -8.5432 -8.5303 -8.5303 -8.3963 -8.3963 -8.3239 -8.3239 -8.1644 -8.1644 -8.1289 -8.1289 -8.1142 -8.1142 -8.0805 -8.0805 -2.9821 -2.9821 -2.9471 -2.9471 -2.8712 -2.8712 -2.7106 -2.7106 -2.5462 -2.5462 -2.3386 -2.3386 -2.2657 -2.2657 -2.1630 -2.1630 -2.0256 -2.0256 -2.0104 -2.0104 -1.8109 -1.8109 -1.4737 -1.4737 -1.4184 -1.4184 -1.3377 -1.3377 1.7035 1.7035 2.4568 2.4568 3.5133 3.5133 4.0701 4.0701 4.4229 4.4229 4.4587 4.4587 4.7014 4.7014 4.8220 4.8220 4.9042 4.9042 5.1661 5.1661 5.2014 5.2014 5.3857 5.3857 7.5209 7.5209 7.7812 7.7812 8.0839 8.0839 8.3272 8.3272 8.3623 8.3623 8.6918 8.6918 8.9562 8.9562 9.2519 9.2519 9.2946 9.2946 9.5688 9.5689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1676 ( 11804 PWs) bands (ev): -29.2079 -29.2079 -29.2014 -29.2014 -25.1189 -25.1189 -25.1150 -25.1150 -24.6645 -24.6645 -24.6640 -24.6640 -12.0498 -12.0498 -12.0242 -12.0242 -10.9353 -10.9352 -10.9242 -10.9242 -10.8982 -10.8982 -10.8435 -10.8435 -8.8754 -8.8753 -8.8267 -8.8266 -8.6810 -8.6804 -8.5941 -8.5939 -8.5434 -8.5433 -8.5304 -8.5303 -8.3973 -8.3963 -8.3235 -8.3231 -8.1651 -8.1646 -8.1288 -8.1286 -8.1160 -8.1136 -8.0809 -8.0791 -2.9833 -2.9829 -2.9453 -2.9447 -2.8710 -2.8709 -2.7107 -2.7106 -2.5469 -2.5441 -2.3406 -2.3357 -2.2652 -2.2651 -2.1627 -2.1602 -2.0266 -2.0264 -2.0108 -2.0106 -1.8122 -1.8121 -1.4628 -1.4533 -1.4273 -1.4152 -1.3508 -1.3482 1.6563 1.6567 2.5287 2.5349 3.3865 3.3910 3.9560 3.9916 4.4587 4.4644 4.6089 4.6098 4.7324 4.7668 4.8261 4.8935 4.9738 5.0044 5.1672 5.2025 5.2254 5.2460 5.3228 5.3461 7.2982 7.3646 7.6382 7.7098 7.9539 7.9693 8.2493 8.2822 8.2945 8.3017 8.5601 8.5851 8.7213 8.7523 9.3475 9.3802 9.4922 9.4932 9.7557 9.7823 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1505 0.0000 ( 11812 PWs) bands (ev): -29.2069 -29.2069 -29.2023 -29.2023 -25.1183 -25.1183 -25.1156 -25.1156 -24.6645 -24.6645 -24.6641 -24.6641 -12.0457 -12.0457 -12.0276 -12.0276 -10.9290 -10.9290 -10.9149 -10.9148 -10.9026 -10.9025 -10.8563 -10.8563 -8.8679 -8.8679 -8.8333 -8.8333 -8.6742 -8.6742 -8.6179 -8.6178 -8.5360 -8.5359 -8.5278 -8.5277 -8.3832 -8.3832 -8.3326 -8.3326 -8.1589 -8.1589 -8.1337 -8.1337 -8.1083 -8.1083 -8.0846 -8.0845 -2.9768 -2.9768 -2.9531 -2.9531 -2.8523 -2.8523 -2.7453 -2.7453 -2.5090 -2.5090 -2.3766 -2.3766 -2.2380 -2.2380 -2.1745 -2.1745 -2.0213 -2.0213 -2.0117 -2.0117 -1.7609 -1.7609 -1.4937 -1.4937 -1.4381 -1.4380 -1.3610 -1.3610 1.7986 1.7986 2.3226 2.3226 3.6296 3.6296 4.1480 4.1480 4.3467 4.3467 4.4230 4.4230 4.6322 4.6322 4.7151 4.7152 4.9483 4.9483 5.1674 5.1674 5.2566 5.2567 5.3710 5.3711 7.4680 7.4680 8.0379 8.0379 8.2797 8.2797 8.3469 8.3469 8.4549 8.4549 8.5378 8.5378 8.9821 8.9821 9.1785 9.1785 9.2309 9.2309 9.3900 9.3900 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1505 0.1676 ( 11814 PWs) bands (ev): -29.2069 -29.2069 -29.2023 -29.2023 -25.1183 -25.1183 -25.1156 -25.1156 -24.6645 -24.6645 -24.6641 -24.6641 -12.0457 -12.0457 -12.0276 -12.0276 -10.9290 -10.9290 -10.9149 -10.9147 -10.9026 -10.9025 -10.8563 -10.8563 -8.8679 -8.8678 -8.8334 -8.8334 -8.6744 -8.6740 -8.6181 -8.6181 -8.5360 -8.5359 -8.5278 -8.5277 -8.3838 -8.3831 -8.3322 -8.3319 -8.1593 -8.1590 -8.1335 -8.1333 -8.1097 -8.1081 -8.0849 -8.0836 -2.9777 -2.9775 -2.9519 -2.9514 -2.8520 -2.8519 -2.7456 -2.7451 -2.5088 -2.5076 -2.3774 -2.3740 -2.2381 -2.2380 -2.1747 -2.1728 -2.0218 -2.0217 -2.0119 -2.0118 -1.7619 -1.7616 -1.4941 -1.4920 -1.4286 -1.4251 -1.3716 -1.3700 1.7561 1.7566 2.3568 2.3601 3.4869 3.4912 4.0739 4.0955 4.2418 4.2526 4.5375 4.5628 4.7854 4.8107 4.9031 4.9151 5.0213 5.0216 5.1978 5.2038 5.2447 5.2907 5.3356 5.3720 7.2730 7.2809 7.5143 7.5324 8.1450 8.1674 8.2373 8.2679 8.3126 8.3305 8.6496 8.6559 8.8498 8.8691 9.1960 9.2202 9.2639 9.2700 9.6978 9.6983 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3010 0.0000 ( 11848 PWs) bands (ev): -29.2048 -29.2048 -29.2045 -29.2045 -25.1171 -25.1171 -25.1169 -25.1169 -24.6644 -24.6644 -24.6643 -24.6643 -12.0364 -12.0364 -12.0361 -12.0361 -10.9164 -10.9164 -10.9162 -10.9162 -10.8859 -10.8859 -10.8857 -10.8857 -8.8503 -8.8503 -8.8501 -8.8501 -8.6527 -8.6527 -8.6526 -8.6526 -8.5290 -8.5290 -8.5289 -8.5289 -8.3557 -8.3557 -8.3556 -8.3556 -8.1461 -8.1461 -8.1460 -8.1460 -8.0956 -8.0956 -8.0955 -8.0955 -2.9651 -2.9651 -2.9650 -2.9650 -2.8047 -2.8047 -2.8047 -2.8047 -2.4418 -2.4418 -2.4417 -2.4417 -2.2018 -2.2018 -2.2017 -2.2017 -2.0155 -2.0155 -2.0154 -2.0154 -1.6305 -1.6305 -1.6305 -1.6305 -1.4025 -1.4025 -1.4024 -1.4024 2.0415 2.0415 2.0417 2.0417 3.9212 3.9212 3.9213 3.9213 4.4317 4.4317 4.4318 4.4318 4.6053 4.6053 4.6054 4.6054 5.0089 5.0089 5.0089 5.0089 5.3270 5.3270 5.3272 5.3272 7.8691 7.8691 7.8692 7.8692 8.4207 8.4207 8.4208 8.4208 8.7353 8.7353 8.7354 8.7354 8.8110 8.8110 8.8110 8.8110 9.0727 9.0727 9.0727 9.0727 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3010 0.1676 ( 11820 PWs) bands (ev): -29.2048 -29.2048 -29.2045 -29.2045 -25.1171 -25.1171 -25.1169 -25.1169 -24.6643 -24.6643 -24.6642 -24.6642 -12.0364 -12.0364 -12.0361 -12.0361 -10.9163 -10.9163 -10.9161 -10.9161 -10.8859 -10.8859 -10.8857 -10.8857 -8.8503 -8.8503 -8.8501 -8.8501 -8.6530 -8.6528 -8.6528 -8.6527 -8.5291 -8.5291 -8.5289 -8.5289 -8.3556 -8.3555 -8.3554 -8.3554 -8.1459 -8.1459 -8.1458 -8.1458 -8.0958 -8.0957 -8.0957 -8.0956 -2.9650 -2.9649 -2.9648 -2.9647 -2.8048 -2.8047 -2.8043 -2.8042 -2.4414 -2.4413 -2.4402 -2.4401 -2.2024 -2.2023 -2.2014 -2.2013 -2.0154 -2.0154 -2.0154 -2.0154 -1.6311 -1.6311 -1.6306 -1.6306 -1.4010 -1.4009 -1.4006 -1.4005 2.0240 2.0241 2.0242 2.0243 3.7623 3.7624 3.7653 3.7654 4.4791 4.4791 4.4938 4.4939 4.8421 4.8422 4.8543 4.8544 5.0649 5.0649 5.0693 5.0693 5.3197 5.3199 5.3227 5.3228 7.5131 7.5131 7.5219 7.5219 8.0934 8.0936 8.0982 8.0983 8.5874 8.5874 8.6124 8.6124 8.7323 8.7324 8.7549 8.7550 9.5978 9.5979 9.6150 9.6150 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1505-0.1676 ( 11888 PWs) bands (ev): -29.2077 -29.2077 -29.2031 -29.2031 -25.1207 -25.1207 -25.1167 -25.1167 -24.6648 -24.6648 -24.6638 -24.6638 -12.0408 -12.0408 -12.0185 -12.0185 -10.9327 -10.9327 -10.9037 -10.9035 -10.8784 -10.8783 -10.8484 -10.8483 -8.8473 -8.8471 -8.8323 -8.8323 -8.6154 -8.6151 -8.5819 -8.5819 -8.5493 -8.5490 -8.5170 -8.5169 -8.3867 -8.3856 -8.3545 -8.3540 -8.1482 -8.1479 -8.1276 -8.1271 -8.1095 -8.1081 -8.1010 -8.0995 -2.9735 -2.9662 -2.9469 -2.9462 -2.8554 -2.8533 -2.8042 -2.8041 -2.6348 -2.6234 -2.4515 -2.4459 -2.3786 -2.3730 -2.2481 -2.2417 -2.0480 -2.0479 -2.0376 -2.0374 -2.0012 -2.0003 -1.7805 -1.7787 -1.5015 -1.4791 -1.4472 -1.4226 2.4116 2.4126 3.0363 3.0370 3.9347 3.9527 4.2189 4.2591 4.6395 4.6579 4.9276 4.9468 4.9968 5.0147 5.1272 5.1447 5.3655 5.4165 5.4751 5.5074 5.6830 5.7064 6.0304 6.0335 7.1485 7.1534 7.4239 7.4396 7.8450 7.8509 8.0966 8.1013 8.2887 8.3031 8.4833 8.5179 8.7848 8.7959 8.9520 8.9542 9.1362 9.1438 9.1974 9.2283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1667 0.1505-0.1676 ( 11865 PWs) bands (ev): -29.2075 -29.2075 -29.2029 -29.2029 -25.1201 -25.1201 -25.1164 -25.1164 -24.6646 -24.6646 -24.6639 -24.6639 -12.0420 -12.0420 -12.0207 -12.0206 -10.9311 -10.9310 -10.9064 -10.9062 -10.8845 -10.8844 -10.8515 -10.8513 -8.8528 -8.8517 -8.8353 -8.8291 -8.6337 -8.6178 -8.6003 -8.5957 -8.5479 -8.5461 -8.5201 -8.5161 -8.3824 -8.3724 -8.3606 -8.3513 -8.1470 -8.1466 -8.1362 -8.1262 -8.1108 -8.1072 -8.0974 -8.0960 -3.0080 -3.0006 -2.9192 -2.9126 -2.8356 -2.8280 -2.7701 -2.7646 -2.6446 -2.6056 -2.4905 -2.4577 -2.3063 -2.2588 -2.2397 -2.2187 -2.0646 -2.0533 -2.0206 -2.0188 -1.9907 -1.9891 -1.7412 -1.7113 -1.4820 -1.4620 -1.4210 -1.3890 2.3451 2.3582 2.9826 3.0105 3.9120 3.9403 4.0860 4.1885 4.2681 4.3755 4.5960 4.6467 4.8180 4.8468 5.0424 5.1069 5.1842 5.2171 5.3575 5.3955 5.5235 5.5653 5.7429 5.7633 7.5707 7.6249 7.8265 7.8792 8.0799 8.1281 8.2128 8.2407 8.4960 8.5337 8.5967 8.6230 8.7849 8.8215 8.9419 8.9684 9.1034 9.1250 9.3347 9.3794 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.3333 0.1505-0.1676 ( 11853 PWs) bands (ev): -29.2071 -29.2071 -29.2025 -29.2025 -25.1189 -25.1189 -25.1159 -25.1159 -24.6644 -24.6644 -24.6642 -24.6642 -12.0444 -12.0444 -12.0252 -12.0252 -10.9288 -10.9287 -10.9125 -10.9122 -10.8967 -10.8965 -10.8554 -10.8552 -8.8632 -8.8620 -8.8361 -8.8295 -8.6614 -8.6558 -8.6154 -8.6079 -8.5395 -8.5390 -8.5278 -8.5230 -8.3868 -8.3722 -8.3445 -8.3392 -8.1544 -8.1509 -8.1395 -8.1317 -8.1081 -8.1040 -8.0909 -8.0894 -3.0038 -2.9988 -2.9320 -2.9205 -2.8453 -2.8210 -2.7631 -2.7373 -2.5647 -2.5536 -2.4104 -2.3860 -2.2699 -2.2370 -2.1901 -2.1792 -2.0359 -2.0289 -2.0149 -2.0127 -1.9027 -1.8764 -1.5831 -1.5681 -1.4543 -1.4437 -1.3735 -1.3493 2.0081 2.0235 2.6174 2.6473 3.6591 3.6728 3.8479 3.9029 4.2815 4.3492 4.5307 4.6036 4.7095 4.7296 4.9007 4.9583 5.0381 5.1389 5.1929 5.2485 5.3310 5.3562 5.5158 5.5455 7.3824 7.3923 7.5870 7.6279 8.1814 8.1942 8.4353 8.4484 8.5035 8.5154 8.5916 8.6167 8.9412 8.9683 9.0324 9.0894 9.2766 9.2901 9.5306 9.5571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1505-0.1676 ( 11814 PWs) bands (ev): -29.2069 -29.2069 -29.2023 -29.2023 -25.1183 -25.1183 -25.1156 -25.1156 -24.6645 -24.6645 -24.6641 -24.6641 -12.0457 -12.0457 -12.0276 -12.0276 -10.9290 -10.9289 -10.9149 -10.9148 -10.9026 -10.9025 -10.8563 -10.8563 -8.8679 -8.8678 -8.8334 -8.8334 -8.6744 -8.6740 -8.6181 -8.6180 -8.5360 -8.5359 -8.5278 -8.5277 -8.3838 -8.3831 -8.3322 -8.3319 -8.1593 -8.1590 -8.1335 -8.1333 -8.1097 -8.1081 -8.0849 -8.0836 -2.9777 -2.9775 -2.9519 -2.9514 -2.8520 -2.8519 -2.7456 -2.7451 -2.5088 -2.5076 -2.3774 -2.3740 -2.2381 -2.2380 -2.1748 -2.1727 -2.0218 -2.0217 -2.0119 -2.0117 -1.7619 -1.7616 -1.4940 -1.4920 -1.4286 -1.4252 -1.3716 -1.3700 1.7561 1.7566 2.3568 2.3601 3.4869 3.4911 4.0740 4.0954 4.2418 4.2526 4.5375 4.5627 4.7855 4.8107 4.9031 4.9151 5.0213 5.0216 5.1978 5.2038 5.2447 5.2906 5.3358 5.3720 7.2730 7.2809 7.5143 7.5324 8.1450 8.1674 8.2374 8.2679 8.3125 8.3304 8.6495 8.6558 8.8498 8.8691 9.1960 9.2202 9.2640 9.2700 9.6978 9.6983 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.3668 ev ! total energy = -656.42291194 Ry Harris-Foulkes estimate = -656.42291195 Ry estimated scf accuracy < 9.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -223.86573763 Ry hartree contribution = 153.36324244 Ry xc contribution = -176.82643624 Ry ewald contribution = -409.09398027 Ry smearing contrib. (-TS) = -0.00000024 Ry convergence has been achieved in 11 iterations Writing output data file K2SrCdSb2.save init_run : 18.41s CPU 10.51s WALL ( 1 calls) electrons : 418.43s CPU 276.01s WALL ( 1 calls) Called by init_run: wfcinit : 14.56s CPU 7.87s WALL ( 1 calls) potinit : 0.46s CPU 0.42s WALL ( 1 calls) Called by electrons: c_bands : 318.12s CPU 222.02s WALL ( 12 calls) sum_band : 82.04s CPU 43.34s WALL ( 12 calls) v_of_rho : 1.54s CPU 0.83s WALL ( 12 calls) v_h : 0.11s CPU 0.06s WALL ( 12 calls) v_xc : 1.42s CPU 0.77s WALL ( 12 calls) newd : 16.33s CPU 9.29s WALL ( 12 calls) mix_rho : 0.89s CPU 0.50s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.90s CPU 0.49s WALL ( 700 calls) cegterg : 303.54s CPU 214.33s WALL ( 336 calls) Called by sum_band: sum_band:bec : 16.12s CPU 8.15s WALL ( 336 calls) addusdens : 13.49s CPU 7.76s WALL ( 12 calls) Called by *egterg: h_psi : 203.64s CPU 126.89s WALL ( 1858 calls) s_psi : 23.25s CPU 15.27s WALL ( 1858 calls) g_psi : 0.23s CPU 0.15s WALL ( 1494 calls) cdiaghg : 59.66s CPU 55.41s WALL ( 1802 calls) cegterg:over : 8.99s CPU 8.63s WALL ( 1494 calls) cegterg:upda : 8.52s CPU 6.50s WALL ( 1494 calls) cegterg:last : 1.92s CPU 1.89s WALL ( 336 calls) cdiaghg:chol : 2.78s CPU 2.58s WALL ( 1802 calls) cdiaghg:inve : 1.91s CPU 1.80s WALL ( 1802 calls) cdiaghg:para : 3.94s CPU 3.95s WALL ( 3604 calls) Called by h_psi: h_psi:vloc : 157.97s CPU 97.60s WALL ( 1858 calls) h_psi:vnl : 45.19s CPU 29.04s WALL ( 1858 calls) add_vuspsi : 25.79s CPU 16.39s WALL ( 1858 calls) General routines calbec : 28.98s CPU 17.51s WALL ( 2194 calls) fft : 4.01s CPU 2.18s WALL ( 366 calls) ffts : 0.18s CPU 0.09s WALL ( 96 calls) fftw : 175.02s CPU 104.83s WALL ( 534948 calls) interpolate : 0.68s CPU 0.38s WALL ( 96 calls) Parallel routines fft_scatter : 128.74s CPU 79.31s WALL ( 535410 calls) PWSCF : 7m28.95s CPU 5m 2.41s WALL This run was terminated on: 21:57:39 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=