Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 11:58:32 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 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 93 54 14 5044 2257 321 Max 94 55 15 5050 2282 328 Sum 6715 3943 1069 363339 163281 23409 bravais-lattice index = 14 lattice parameter (alat) = 13.3731 a.u. unit-cell volume = 1691.1355 (a.u.)^3 number of atoms/cell = 17 number of atomic types = 3 number of electrons = 202.00 number of Kohn-Sham states= 242 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 545.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.373071 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 S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 PseudoPot. # 3 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 S 6.00 32.06500 S( 1.00) Co 17.00 58.93320 Co( 1.00) Pd 18.00 106.42000 Pd( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 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 = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 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 = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 363339 G-vectors FFT dimensions: ( 100, 100, 100) Smooth grid: 163281 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.17 Mb ( 588, 242) NL pseudopotentials 2.59 Mb ( 294, 578) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.04 Mb ( 5047) G-vector shells 0.01 Mb ( 1400) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.69 Mb ( 588, 968) Each subspace H/S matrix 0.40 Mb ( 161, 161) Each matrix 4.27 Mb ( 578, 2, 242) Arrays for rho mixing 2.44 Mb ( 20000, 8) Initial potential from superposition of free atoms starting charge 201.99704, renormalised to 202.00000 Starting wfc are 244 randomized atomic wfcs total cpu time spent up to now is 11.0 secs per-process dynamical memory: 91.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 50.0 secs total energy = -2674.72810823 Ry Harris-Foulkes estimate = -2676.56971935 Ry estimated scf accuracy < 2.45687454 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-03, avg # of iterations = 3.0 total cpu time spent up to now is 84.1 secs total energy = -2670.85263162 Ry Harris-Foulkes estimate = -2678.36359617 Ry estimated scf accuracy < 41.93869459 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-03, avg # of iterations = 3.4 total cpu time spent up to now is 115.8 secs total energy = -2675.49293724 Ry Harris-Foulkes estimate = -2676.50489724 Ry estimated scf accuracy < 3.54059961 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-03, avg # of iterations = 2.0 total cpu time spent up to now is 140.8 secs total energy = -2675.76892352 Ry Harris-Foulkes estimate = -2675.85170818 Ry estimated scf accuracy < 0.57276492 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-04, avg # of iterations = 1.1 total cpu time spent up to now is 162.0 secs total energy = -2675.78492291 Ry Harris-Foulkes estimate = -2675.81203436 Ry estimated scf accuracy < 0.15969646 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.91E-05, avg # of iterations = 2.5 total cpu time spent up to now is 185.3 secs total energy = -2675.78803848 Ry Harris-Foulkes estimate = -2675.79416581 Ry estimated scf accuracy < 0.06572280 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-05, avg # of iterations = 2.6 total cpu time spent up to now is 208.6 secs total energy = -2675.78300347 Ry Harris-Foulkes estimate = -2675.79552800 Ry estimated scf accuracy < 0.12947284 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-05, avg # of iterations = 1.0 total cpu time spent up to now is 230.9 secs total energy = -2675.78618966 Ry Harris-Foulkes estimate = -2675.78829295 Ry estimated scf accuracy < 0.01032668 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-06, avg # of iterations = 4.1 total cpu time spent up to now is 257.2 secs total energy = -2675.78697228 Ry Harris-Foulkes estimate = -2675.78719034 Ry estimated scf accuracy < 0.00061041 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 2.8 total cpu time spent up to now is 283.8 secs total energy = -2675.78708253 Ry Harris-Foulkes estimate = -2675.78710822 Ry estimated scf accuracy < 0.00009344 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-08, avg # of iterations = 2.0 total cpu time spent up to now is 307.7 secs total energy = -2675.78709712 Ry Harris-Foulkes estimate = -2675.78710049 Ry estimated scf accuracy < 0.00001446 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-09, avg # of iterations = 2.0 total cpu time spent up to now is 330.7 secs total energy = -2675.78709890 Ry Harris-Foulkes estimate = -2675.78709893 Ry estimated scf accuracy < 0.00000011 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-11, avg # of iterations = 4.0 total cpu time spent up to now is 364.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20395 PWs) bands (ev): -79.7798 -79.7798 -79.7684 -79.7684 -79.7684 -79.7684 -79.7684 -79.7684 -79.7579 -79.7579 -79.7579 -79.7579 -79.7579 -79.7579 -79.7510 -79.7510 -72.7716 -72.7716 -45.5065 -45.5065 -45.4894 -45.4894 -45.4851 -45.4851 -45.4851 -45.4851 -45.4664 -45.4664 -45.4663 -45.4663 -45.4613 -45.4613 -45.4393 -45.4393 -43.8236 -43.8236 -43.8236 -43.8236 -43.8174 -43.8174 -43.8174 -43.8174 -43.7751 -43.7751 -43.7751 -43.7751 -43.7622 -43.7622 -43.7622 -43.7622 -43.7396 -43.7396 -43.7181 -43.7181 -43.6844 -43.6844 -43.6844 -43.6844 -43.6679 -43.6679 -43.6679 -43.6679 -43.6657 -43.6657 -43.6422 -43.6422 -41.5909 -41.5909 -37.1213 -37.1213 -37.1213 -37.1213 -3.1707 -3.1707 -1.9984 -1.9984 -1.9920 -1.9920 -1.9920 -1.9920 -1.6624 -1.6624 -1.6624 -1.6624 -1.4447 -1.4447 -1.1644 -1.1644 4.8072 4.8072 5.3867 5.3867 5.3985 5.3985 5.3985 5.3985 5.4591 5.4591 5.4591 5.4591 5.4697 5.4697 6.3870 6.3870 6.3870 6.3870 7.2690 7.2690 7.2839 7.2839 7.2839 7.2839 7.6839 7.6839 7.6868 7.6868 7.6868 7.6868 7.7866 7.7866 7.7905 7.7905 7.7905 7.7905 7.8662 7.8662 7.8662 7.8662 7.8805 7.8805 8.1157 8.1157 8.1679 8.1679 8.1679 8.1679 9.0307 9.0307 9.0307 9.0307 9.2746 9.2746 9.2977 9.2977 9.3770 9.3770 9.3770 9.3770 9.6483 9.6483 9.6483 9.6483 9.6810 9.6810 9.9382 9.9382 9.9382 9.9382 10.2539 10.2539 10.3467 10.3467 10.3467 10.3467 10.6946 10.6946 10.6946 10.6946 10.7731 10.7731 11.0274 11.0274 11.0274 11.0274 11.2710 11.2710 11.2710 11.2710 11.2911 11.2911 11.3434 11.3434 11.3665 11.3665 11.3665 11.3665 11.4002 11.4002 11.4002 11.4002 11.4794 11.4794 11.5372 11.5372 11.5372 11.5372 11.5810 11.5810 11.6857 11.6857 11.7615 11.7615 11.7615 11.7615 13.3279 13.3279 13.3279 13.3279 13.6501 13.6501 13.6501 13.6501 13.7088 13.7088 13.8351 13.8351 13.8351 13.8351 13.8870 13.8870 14.1527 14.1527 14.1635 14.1635 14.1635 14.1635 15.5310 15.5310 16.4737 16.4737 17.0400 17.0400 17.0975 17.0975 17.0976 17.0976 17.2523 17.2523 17.2523 17.2523 17.4879 17.4879 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 ( 20398 PWs) bands (ev): -79.7792 -79.7792 -79.7685 -79.7685 -79.7682 -79.7682 -79.7682 -79.7682 -79.7588 -79.7588 -79.7587 -79.7587 -79.7587 -79.7587 -79.7493 -79.7493 -72.7716 -72.7716 -45.5065 -45.5065 -45.4895 -45.4895 -45.4854 -45.4854 -45.4852 -45.4852 -45.4663 -45.4663 -45.4661 -45.4661 -45.4610 -45.4610 -45.4396 -45.4396 -43.8241 -43.8241 -43.8239 -43.8239 -43.8172 -43.8172 -43.8170 -43.8170 -43.7753 -43.7753 -43.7752 -43.7752 -43.7623 -43.7623 -43.7620 -43.7620 -43.7397 -43.7397 -43.7172 -43.7172 -43.6850 -43.6850 -43.6842 -43.6842 -43.6689 -43.6689 -43.6679 -43.6679 -43.6648 -43.6648 -43.6420 -43.6420 -41.5909 -41.5909 -37.1213 -37.1213 -37.1213 -37.1213 -3.0214 -3.0214 -2.1691 -2.1691 -1.9736 -1.9736 -1.9713 -1.9713 -1.6988 -1.6988 -1.6965 -1.6965 -1.4448 -1.4448 -1.2279 -1.2279 5.0395 5.0395 5.4709 5.4709 5.5180 5.5180 5.5228 5.5228 5.6574 5.6574 5.6633 5.6633 5.7278 5.7278 6.3846 6.3846 6.3911 6.3911 7.0224 7.0224 7.2135 7.2135 7.2247 7.2247 7.5005 7.5005 7.5030 7.5030 7.5432 7.5432 7.5831 7.5831 7.6893 7.6893 7.6914 7.6914 7.7849 7.7849 7.7865 7.7865 7.8534 7.8534 8.0112 8.0112 8.0228 8.0228 8.0372 8.0372 9.0776 9.0776 9.1709 9.1709 9.3466 9.3466 9.4506 9.4506 9.4572 9.4572 9.5265 9.5265 9.6504 9.6504 9.6653 9.6653 9.7085 9.7085 9.9105 9.9105 9.9473 9.9473 10.2780 10.2780 10.3643 10.3643 10.3651 10.3651 10.6620 10.6620 10.6636 10.6636 10.7454 10.7454 11.0510 11.0510 11.0520 11.0520 11.0764 11.0764 11.1208 11.1208 11.1423 11.1423 11.1640 11.1640 11.3356 11.3356 11.3370 11.3370 11.3706 11.3706 11.4549 11.4549 11.5098 11.5098 11.5976 11.5976 11.7246 11.7246 11.8512 11.8512 11.8733 11.8733 11.9511 11.9511 11.9606 11.9606 13.0799 13.0799 13.0855 13.0855 13.3917 13.3917 13.4141 13.4141 13.4474 13.4474 13.5264 13.5264 13.5413 13.5413 13.7366 13.7366 13.7800 13.7800 14.1632 14.1632 14.1692 14.1692 16.2436 16.2436 16.7926 16.7926 17.2554 17.2554 17.4340 17.4340 17.4387 17.4387 17.8955 17.8955 17.9145 17.9145 17.9713 17.9713 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 ( 20462 PWs) bands (ev): -79.7794 -79.7794 -79.7691 -79.7691 -79.7688 -79.7688 -79.7688 -79.7688 -79.7590 -79.7590 -79.7589 -79.7589 -79.7589 -79.7589 -79.7496 -79.7496 -72.7716 -72.7716 -45.5069 -45.5069 -45.4894 -45.4894 -45.4854 -45.4854 -45.4851 -45.4851 -45.4664 -45.4664 -45.4661 -45.4661 -45.4609 -45.4609 -45.4401 -45.4401 -43.8243 -43.8243 -43.8239 -43.8239 -43.8174 -43.8174 -43.8168 -43.8168 -43.7757 -43.7757 -43.7755 -43.7755 -43.7623 -43.7623 -43.7617 -43.7617 -43.7396 -43.7396 -43.7164 -43.7164 -43.6859 -43.6859 -43.6843 -43.6843 -43.6701 -43.6701 -43.6681 -43.6681 -43.6638 -43.6638 -43.6420 -43.6420 -41.5910 -41.5910 -37.1214 -37.1214 -37.1213 -37.1213 -2.7071 -2.7071 -2.5231 -2.5231 -1.9440 -1.9440 -1.9433 -1.9433 -1.7430 -1.7430 -1.7372 -1.7372 -1.3683 -1.3683 -1.3512 -1.3512 5.3246 5.3246 5.6696 5.6696 5.6898 5.6898 5.6937 5.6937 5.9044 5.9044 5.9062 5.9062 5.9590 5.9590 6.4080 6.4080 6.4334 6.4334 6.6806 6.6806 6.9156 6.9156 6.9285 6.9285 7.3581 7.3581 7.3604 7.3604 7.3757 7.3757 7.4631 7.4631 7.5283 7.5283 7.6368 7.6368 7.6454 7.6454 7.7157 7.7157 7.7247 7.7247 7.9260 7.9260 7.9432 7.9432 8.1097 8.1097 9.1023 9.1023 9.2670 9.2670 9.3948 9.3948 9.5349 9.5349 9.5470 9.5470 9.6303 9.6303 9.6772 9.6772 9.7322 9.7322 9.8650 9.8650 9.8816 9.8816 9.9414 9.9414 10.3369 10.3369 10.3795 10.3795 10.4046 10.4046 10.5643 10.5643 10.6688 10.6688 10.7527 10.7527 10.8701 10.8701 10.9209 10.9209 11.0529 11.0529 11.0941 11.0941 11.0956 11.0956 11.1359 11.1359 11.2423 11.2423 11.2428 11.2428 11.4463 11.4463 11.4540 11.4540 11.4732 11.4732 11.5458 11.5458 12.0225 12.0225 12.1654 12.1654 12.1946 12.1946 12.2073 12.2073 12.2451 12.2451 12.6931 12.6931 12.7437 12.7437 12.8417 12.8417 13.0923 13.0923 13.1273 13.1273 13.1508 13.1508 13.3717 13.3717 13.7109 13.7109 13.7429 13.7429 14.1276 14.1276 14.1590 14.1590 16.8922 16.8922 17.0929 17.0929 17.6510 17.6510 17.6575 17.6575 17.9366 17.9366 17.9463 17.9463 18.0430 18.0430 18.0623 18.0623 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 ( 20398 PWs) bands (ev): -79.7792 -79.7792 -79.7685 -79.7685 -79.7682 -79.7682 -79.7682 -79.7682 -79.7588 -79.7588 -79.7587 -79.7587 -79.7587 -79.7587 -79.7493 -79.7493 -72.7716 -72.7716 -45.5065 -45.5065 -45.4895 -45.4895 -45.4854 -45.4854 -45.4852 -45.4852 -45.4663 -45.4663 -45.4661 -45.4661 -45.4610 -45.4610 -45.4396 -45.4396 -43.8241 -43.8241 -43.8239 -43.8239 -43.8172 -43.8172 -43.8170 -43.8170 -43.7753 -43.7753 -43.7752 -43.7752 -43.7623 -43.7623 -43.7620 -43.7620 -43.7397 -43.7397 -43.7172 -43.7172 -43.6850 -43.6850 -43.6842 -43.6842 -43.6689 -43.6689 -43.6679 -43.6679 -43.6648 -43.6648 -43.6420 -43.6420 -41.5909 -41.5909 -37.1213 -37.1213 -37.1213 -37.1213 -3.0214 -3.0214 -2.1691 -2.1691 -1.9736 -1.9736 -1.9713 -1.9713 -1.6988 -1.6988 -1.6965 -1.6965 -1.4448 -1.4448 -1.2279 -1.2279 5.0395 5.0395 5.4709 5.4709 5.5180 5.5180 5.5228 5.5228 5.6574 5.6574 5.6633 5.6633 5.7278 5.7278 6.3846 6.3846 6.3911 6.3911 7.0224 7.0224 7.2135 7.2135 7.2247 7.2247 7.5005 7.5005 7.5030 7.5030 7.5432 7.5432 7.5831 7.5831 7.6893 7.6893 7.6914 7.6914 7.7849 7.7849 7.7865 7.7865 7.8534 7.8534 8.0112 8.0112 8.0228 8.0228 8.0372 8.0372 9.0776 9.0776 9.1709 9.1709 9.3466 9.3466 9.4506 9.4506 9.4572 9.4572 9.5265 9.5265 9.6504 9.6504 9.6653 9.6653 9.7085 9.7085 9.9105 9.9105 9.9473 9.9473 10.2780 10.2780 10.3643 10.3643 10.3651 10.3651 10.6620 10.6620 10.6636 10.6636 10.7454 10.7454 11.0510 11.0510 11.0520 11.0520 11.0764 11.0764 11.1208 11.1208 11.1423 11.1423 11.1640 11.1640 11.3356 11.3356 11.3370 11.3370 11.3706 11.3706 11.4549 11.4549 11.5098 11.5098 11.5976 11.5976 11.7246 11.7246 11.8512 11.8512 11.8733 11.8733 11.9511 11.9511 11.9606 11.9606 13.0799 13.0799 13.0855 13.0855 13.3917 13.3917 13.4141 13.4141 13.4474 13.4474 13.5264 13.5264 13.5413 13.5413 13.7366 13.7366 13.7800 13.7800 14.1632 14.1632 14.1692 14.1692 16.2436 16.2436 16.7926 16.7926 17.2554 17.2554 17.4340 17.4340 17.4387 17.4387 17.8955 17.8955 17.9145 17.9145 17.9713 17.9713 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 ( 20475 PWs) bands (ev): -79.7793 -79.7793 -79.7689 -79.7689 -79.7688 -79.7688 -79.7684 -79.7684 -79.7593 -79.7593 -79.7593 -79.7593 -79.7592 -79.7592 -79.7499 -79.7499 -72.7716 -72.7716 -45.5068 -45.5068 -45.4896 -45.4896 -45.4857 -45.4857 -45.4852 -45.4852 -45.4665 -45.4665 -45.4661 -45.4661 -45.4610 -45.4610 -45.4398 -45.4398 -43.8241 -43.8241 -43.8241 -43.8241 -43.8172 -43.8172 -43.8172 -43.8172 -43.7756 -43.7756 -43.7753 -43.7753 -43.7622 -43.7622 -43.7621 -43.7621 -43.7398 -43.7398 -43.7169 -43.7169 -43.6850 -43.6850 -43.6847 -43.6847 -43.6690 -43.6690 -43.6684 -43.6684 -43.6645 -43.6645 -43.6420 -43.6420 -41.5910 -41.5910 -37.1214 -37.1214 -37.1214 -37.1214 -2.9745 -2.9745 -2.0897 -2.0897 -2.0159 -2.0159 -2.0117 -2.0117 -1.8054 -1.8054 -1.6597 -1.6597 -1.4702 -1.4702 -1.2164 -1.2164 5.0997 5.0997 5.4837 5.4837 5.5851 5.5851 5.5898 5.5898 5.6859 5.6859 5.8085 5.8085 5.8192 5.8192 6.3685 6.3685 6.4124 6.4124 6.9539 6.9539 7.2148 7.2148 7.2233 7.2233 7.2893 7.2893 7.3040 7.3040 7.5463 7.5463 7.5503 7.5503 7.6564 7.6564 7.6916 7.6916 7.8247 7.8247 7.8738 7.8738 7.8765 7.8765 7.8923 7.8923 8.0055 8.0055 8.0310 8.0310 9.0847 9.0847 9.1540 9.1540 9.3259 9.3259 9.3682 9.3682 9.3999 9.3999 9.5095 9.5095 9.6526 9.6526 9.6560 9.6560 9.7028 9.7028 9.9715 9.9715 10.1469 10.1469 10.2799 10.2799 10.3670 10.3670 10.3991 10.3991 10.6575 10.6575 10.6850 10.6850 10.7542 10.7542 10.9382 10.9382 11.0389 11.0389 11.0742 11.0742 11.0803 11.0803 11.1101 11.1101 11.2728 11.2728 11.2763 11.2763 11.2926 11.2926 11.3517 11.3517 11.3823 11.3823 11.6064 11.6064 11.6188 11.6188 11.6483 11.6483 11.7430 11.7430 11.9893 11.9893 12.0747 12.0747 12.0802 12.0802 12.5827 12.5827 13.2893 13.2893 13.3358 13.3358 13.3576 13.3576 13.5987 13.5987 13.6301 13.6301 13.6379 13.6379 13.6567 13.6567 13.7106 13.7106 13.9117 13.9117 13.9147 13.9147 16.4814 16.4814 17.0184 17.0184 17.6010 17.6010 17.7270 17.7270 17.7723 17.7723 17.7993 17.7993 18.1037 18.1037 18.1264 18.1264 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 ( 20450 PWs) bands (ev): -79.7790 -79.7790 -79.7690 -79.7690 -79.7689 -79.7689 -79.7687 -79.7687 -79.7592 -79.7592 -79.7589 -79.7589 -79.7588 -79.7588 -79.7495 -79.7495 -72.7716 -72.7716 -45.5070 -45.5070 -45.4894 -45.4894 -45.4855 -45.4855 -45.4850 -45.4850 -45.4664 -45.4664 -45.4660 -45.4660 -45.4608 -45.4608 -45.4401 -45.4401 -43.8243 -43.8243 -43.8241 -43.8241 -43.8172 -43.8172 -43.8169 -43.8169 -43.7758 -43.7758 -43.7755 -43.7755 -43.7621 -43.7621 -43.7618 -43.7618 -43.7396 -43.7396 -43.7161 -43.7161 -43.6856 -43.6856 -43.6848 -43.6848 -43.6698 -43.6698 -43.6687 -43.6687 -43.6635 -43.6635 -43.6419 -43.6419 -41.5909 -41.5909 -37.1214 -37.1214 -37.1213 -37.1213 -2.6942 -2.6942 -2.3472 -2.3472 -2.0786 -2.0786 -1.9948 -1.9948 -1.8519 -1.8519 -1.6922 -1.6922 -1.4142 -1.4142 -1.2840 -1.2840 5.3953 5.3953 5.5988 5.5988 5.8205 5.8205 5.8711 5.8711 5.9750 5.9750 6.0932 6.0932 6.1032 6.1032 6.2911 6.2911 6.4425 6.4425 6.6752 6.6752 6.8177 6.8177 6.9522 6.9522 7.0184 7.0184 7.0372 7.0372 7.3905 7.3905 7.5696 7.5696 7.6089 7.6089 7.6492 7.6492 7.6942 7.6942 7.7423 7.7423 7.7989 7.7989 7.8495 7.8495 7.8858 7.8858 8.0420 8.0420 9.1264 9.1264 9.2166 9.2166 9.3853 9.3853 9.4513 9.4513 9.4703 9.4703 9.5060 9.5060 9.6507 9.6507 9.6641 9.6641 9.7132 9.7132 10.0242 10.0242 10.2484 10.2484 10.3611 10.3611 10.4392 10.4392 10.5154 10.5154 10.6236 10.6236 10.6466 10.6466 10.7372 10.7372 10.8510 10.8510 11.0034 11.0034 11.0441 11.0441 11.0547 11.0547 11.0969 11.0969 11.1359 11.1359 11.1870 11.1870 11.2158 11.2158 11.3412 11.3412 11.4561 11.4561 11.5827 11.5827 11.6280 11.6280 11.6724 11.6724 11.7772 11.7772 12.0402 12.0402 12.4498 12.4498 12.5554 12.5554 12.6883 12.6883 12.7603 12.7603 13.0742 13.0742 13.1104 13.1104 13.1895 13.1895 13.2796 13.2796 13.3605 13.3605 13.4073 13.4073 13.5761 13.5761 13.7761 13.7761 14.0411 14.0411 17.3518 17.3518 17.5874 17.5874 17.9541 17.9541 18.1347 18.1347 18.2438 18.2438 18.3339 18.3340 18.6808 18.6808 18.8078 18.8081 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0893 0.0893 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20469 PWs) bands (ev): -79.7792 -79.7792 -79.7691 -79.7691 -79.7690 -79.7690 -79.7686 -79.7686 -79.7592 -79.7592 -79.7592 -79.7592 -79.7588 -79.7588 -79.7498 -79.7498 -72.7716 -72.7716 -45.5070 -45.5070 -45.4894 -45.4894 -45.4854 -45.4854 -45.4852 -45.4852 -45.4663 -45.4663 -45.4661 -45.4661 -45.4609 -45.4609 -45.4400 -45.4400 -43.8243 -43.8243 -43.8240 -43.8240 -43.8173 -43.8173 -43.8169 -43.8169 -43.7757 -43.7757 -43.7755 -43.7755 -43.7622 -43.7622 -43.7619 -43.7619 -43.7397 -43.7397 -43.7164 -43.7164 -43.6856 -43.6856 -43.6846 -43.6846 -43.6696 -43.6696 -43.6685 -43.6685 -43.6639 -43.6639 -43.6420 -43.6420 -41.5910 -41.5910 -37.1214 -37.1214 -37.1214 -37.1214 -2.8004 -2.8004 -2.2840 -2.2840 -2.1073 -2.1073 -1.9442 -1.9442 -1.7530 -1.7530 -1.7393 -1.7393 -1.3972 -1.3972 -1.2929 -1.2929 5.3351 5.3351 5.5368 5.5368 5.7099 5.7099 5.7728 5.7728 5.8929 5.8929 5.9004 5.9004 6.0359 6.0359 6.3111 6.3111 6.3888 6.3888 6.8420 6.8420 6.9519 6.9519 7.0600 7.0600 7.0790 7.0790 7.1779 7.1779 7.4149 7.4149 7.5698 7.5698 7.5849 7.5849 7.7273 7.7273 7.7568 7.7568 7.7697 7.7697 7.8305 7.8305 7.8526 7.8526 7.8684 7.8684 8.0179 8.0179 9.1165 9.1165 9.2258 9.2258 9.3455 9.3455 9.4293 9.4293 9.5244 9.5244 9.6272 9.6272 9.6646 9.6646 9.6948 9.6948 9.7189 9.7189 10.0067 10.0067 10.1273 10.1273 10.2349 10.2349 10.3491 10.3491 10.4707 10.4707 10.6481 10.6481 10.6645 10.6645 10.7449 10.7449 10.9458 10.9458 11.0123 11.0123 11.0482 11.0482 11.0951 11.0951 11.1126 11.1126 11.1411 11.1411 11.2072 11.2072 11.2131 11.2131 11.3426 11.3426 11.5237 11.5237 11.5738 11.5738 11.5817 11.5817 11.7745 11.7745 11.8403 11.8403 11.9104 11.9104 12.3385 12.3385 12.3558 12.3558 12.7170 12.7170 12.9426 12.9426 13.0074 13.0074 13.2575 13.2575 13.2844 13.2844 13.3464 13.3464 13.3948 13.3948 13.5414 13.5414 13.6173 13.6173 13.6296 13.6296 14.2077 14.2077 17.0487 17.0487 17.4066 17.4066 17.6473 17.6473 17.9713 17.9713 18.1027 18.1027 18.1482 18.1482 18.7306 18.7306 18.8223 18.8223 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.9899 0.9899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20462 PWs) bands (ev): -79.7794 -79.7794 -79.7691 -79.7691 -79.7688 -79.7688 -79.7688 -79.7688 -79.7590 -79.7590 -79.7589 -79.7589 -79.7589 -79.7589 -79.7496 -79.7496 -72.7716 -72.7716 -45.5069 -45.5069 -45.4894 -45.4894 -45.4854 -45.4854 -45.4851 -45.4851 -45.4664 -45.4664 -45.4661 -45.4661 -45.4609 -45.4609 -45.4401 -45.4401 -43.8243 -43.8243 -43.8239 -43.8239 -43.8174 -43.8174 -43.8168 -43.8168 -43.7757 -43.7757 -43.7755 -43.7755 -43.7623 -43.7623 -43.7617 -43.7617 -43.7396 -43.7396 -43.7164 -43.7164 -43.6859 -43.6859 -43.6843 -43.6843 -43.6701 -43.6701 -43.6681 -43.6681 -43.6638 -43.6638 -43.6420 -43.6420 -41.5910 -41.5910 -37.1214 -37.1214 -37.1213 -37.1213 -2.7071 -2.7071 -2.5231 -2.5231 -1.9440 -1.9440 -1.9433 -1.9433 -1.7430 -1.7430 -1.7372 -1.7372 -1.3683 -1.3683 -1.3512 -1.3512 5.3246 5.3246 5.6696 5.6696 5.6898 5.6898 5.6937 5.6937 5.9044 5.9044 5.9062 5.9062 5.9590 5.9590 6.4080 6.4080 6.4334 6.4334 6.6806 6.6806 6.9156 6.9156 6.9285 6.9285 7.3581 7.3581 7.3604 7.3604 7.3757 7.3757 7.4631 7.4631 7.5283 7.5283 7.6368 7.6368 7.6454 7.6454 7.7157 7.7157 7.7247 7.7247 7.9260 7.9260 7.9433 7.9433 8.1097 8.1097 9.1023 9.1023 9.2670 9.2670 9.3948 9.3948 9.5349 9.5349 9.5470 9.5470 9.6303 9.6303 9.6772 9.6772 9.7322 9.7322 9.8650 9.8650 9.8816 9.8816 9.9414 9.9414 10.3369 10.3369 10.3795 10.3795 10.4046 10.4046 10.5643 10.5643 10.6688 10.6688 10.7527 10.7527 10.8701 10.8701 10.9209 10.9209 11.0529 11.0529 11.0941 11.0941 11.0956 11.0956 11.1358 11.1358 11.2423 11.2423 11.2428 11.2428 11.4463 11.4463 11.4540 11.4540 11.4732 11.4732 11.5457 11.5457 12.0225 12.0225 12.1654 12.1654 12.1946 12.1946 12.2073 12.2073 12.2451 12.2451 12.6931 12.6931 12.7437 12.7437 12.8417 12.8417 13.0923 13.0923 13.1273 13.1273 13.1508 13.1508 13.3717 13.3717 13.7109 13.7109 13.7429 13.7429 14.1276 14.1276 14.1590 14.1590 16.8922 16.8922 17.0929 17.0929 17.6510 17.6510 17.6575 17.6575 17.9366 17.9366 17.9463 17.9463 18.0430 18.0430 18.0623 18.0623 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 ( 20450 PWs) bands (ev): -79.7790 -79.7790 -79.7690 -79.7690 -79.7689 -79.7689 -79.7687 -79.7687 -79.7592 -79.7592 -79.7589 -79.7589 -79.7588 -79.7588 -79.7495 -79.7495 -72.7716 -72.7716 -45.5070 -45.5070 -45.4894 -45.4894 -45.4855 -45.4855 -45.4850 -45.4850 -45.4664 -45.4664 -45.4660 -45.4660 -45.4608 -45.4608 -45.4401 -45.4401 -43.8243 -43.8243 -43.8241 -43.8241 -43.8172 -43.8172 -43.8169 -43.8169 -43.7758 -43.7758 -43.7755 -43.7755 -43.7621 -43.7621 -43.7618 -43.7618 -43.7396 -43.7396 -43.7161 -43.7161 -43.6856 -43.6856 -43.6848 -43.6848 -43.6698 -43.6698 -43.6687 -43.6687 -43.6635 -43.6635 -43.6419 -43.6419 -41.5909 -41.5909 -37.1214 -37.1214 -37.1213 -37.1213 -2.6942 -2.6942 -2.3472 -2.3472 -2.0786 -2.0786 -1.9948 -1.9948 -1.8519 -1.8519 -1.6922 -1.6922 -1.4142 -1.4142 -1.2840 -1.2840 5.3953 5.3953 5.5988 5.5988 5.8205 5.8205 5.8711 5.8711 5.9750 5.9750 6.0932 6.0932 6.1032 6.1032 6.2911 6.2911 6.4425 6.4425 6.6752 6.6752 6.8177 6.8177 6.9522 6.9522 7.0184 7.0184 7.0372 7.0372 7.3905 7.3905 7.5696 7.5696 7.6089 7.6089 7.6492 7.6492 7.6942 7.6942 7.7423 7.7423 7.7989 7.7989 7.8495 7.8495 7.8858 7.8858 8.0420 8.0420 9.1264 9.1264 9.2166 9.2166 9.3853 9.3853 9.4513 9.4513 9.4703 9.4703 9.5060 9.5060 9.6507 9.6507 9.6641 9.6641 9.7132 9.7132 10.0242 10.0242 10.2484 10.2484 10.3611 10.3611 10.4392 10.4392 10.5154 10.5154 10.6236 10.6236 10.6466 10.6466 10.7372 10.7372 10.8510 10.8510 11.0034 11.0034 11.0441 11.0441 11.0547 11.0547 11.0969 11.0969 11.1359 11.1359 11.1870 11.1870 11.2158 11.2158 11.3412 11.3412 11.4561 11.4561 11.5827 11.5827 11.6280 11.6280 11.6724 11.6724 11.7772 11.7772 12.0402 12.0402 12.4498 12.4498 12.5554 12.5554 12.6883 12.6883 12.7603 12.7603 13.0742 13.0742 13.1104 13.1104 13.1895 13.1895 13.2796 13.2796 13.3605 13.3605 13.4073 13.4073 13.5760 13.5760 13.7761 13.7761 14.0411 14.0411 17.3518 17.3518 17.5874 17.5874 17.9541 17.9541 18.1347 18.1347 18.2438 18.2438 18.3339 18.3339 18.6808 18.6809 18.8078 18.8078 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0893 0.0893 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20346 PWs) bands (ev): -79.7793 -79.7793 -79.7686 -79.7686 -79.7685 -79.7685 -79.7685 -79.7685 -79.7592 -79.7592 -79.7575 -79.7575 -79.7575 -79.7575 -79.7484 -79.7484 -72.7716 -72.7716 -45.5068 -45.5068 -45.4890 -45.4890 -45.4852 -45.4852 -45.4847 -45.4847 -45.4664 -45.4664 -45.4657 -45.4657 -45.4606 -45.4606 -45.4403 -45.4403 -43.8242 -43.8242 -43.8239 -43.8239 -43.8170 -43.8170 -43.8168 -43.8168 -43.7759 -43.7759 -43.7753 -43.7753 -43.7619 -43.7619 -43.7616 -43.7616 -43.7394 -43.7394 -43.7157 -43.7157 -43.6855 -43.6855 -43.6849 -43.6849 -43.6700 -43.6700 -43.6689 -43.6689 -43.6630 -43.6630 -43.6418 -43.6418 -41.5909 -41.5909 -37.1213 -37.1213 -37.1213 -37.1213 -2.6116 -2.6116 -2.2905 -2.2905 -2.0443 -2.0443 -2.0353 -2.0353 -2.0311 -2.0311 -1.6570 -1.6570 -1.4951 -1.4951 -1.2321 -1.2321 5.3485 5.3485 5.7617 5.7617 5.9566 5.9566 6.0339 6.0339 6.0378 6.0378 6.1867 6.1867 6.4370 6.4370 6.4611 6.4611 6.4706 6.4706 6.4709 6.4709 6.5022 6.5022 6.8437 6.8437 6.8581 6.8581 6.8803 6.8803 7.4800 7.4800 7.5127 7.5127 7.5424 7.5424 7.5463 7.5463 7.6990 7.6990 7.7567 7.7567 7.7669 7.7669 7.7776 7.7776 8.0219 8.0219 8.0319 8.0319 9.1144 9.1144 9.1348 9.1348 9.3289 9.3289 9.4098 9.4098 9.4111 9.4111 9.4381 9.4381 9.6317 9.6317 9.6363 9.6363 9.6999 9.6999 10.0390 10.0390 10.2445 10.2445 10.5757 10.5757 10.6043 10.6043 10.6312 10.6312 10.6427 10.6427 10.6544 10.6544 10.7606 10.7606 10.8660 10.8660 10.9726 10.9726 10.9805 10.9805 11.0707 11.0707 11.0875 11.0875 11.1774 11.1774 11.1813 11.1813 11.1857 11.1857 11.3212 11.3212 11.3220 11.3220 11.3740 11.3740 11.3785 11.3785 11.6801 11.6801 11.7079 11.7079 12.2220 12.2220 12.5462 12.5462 12.8295 12.8295 12.8469 12.8469 12.8729 12.8729 12.8764 12.8764 12.9688 12.9688 12.9835 12.9835 13.3742 13.3742 13.3865 13.3865 13.5519 13.5519 13.5556 13.5556 13.5561 13.5561 13.9417 13.9417 17.4311 17.4311 17.8027 17.8027 18.1937 18.1937 18.2519 18.2519 18.3134 18.3134 18.6270 18.6270 18.6700 18.6701 18.9071 18.9090 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20450 PWs) bands (ev): -79.7790 -79.7790 -79.7690 -79.7690 -79.7689 -79.7689 -79.7687 -79.7687 -79.7592 -79.7592 -79.7589 -79.7589 -79.7588 -79.7588 -79.7495 -79.7495 -72.7716 -72.7716 -45.5070 -45.5070 -45.4894 -45.4894 -45.4855 -45.4855 -45.4850 -45.4850 -45.4664 -45.4664 -45.4660 -45.4660 -45.4608 -45.4608 -45.4401 -45.4401 -43.8243 -43.8243 -43.8241 -43.8241 -43.8172 -43.8172 -43.8169 -43.8169 -43.7758 -43.7758 -43.7755 -43.7755 -43.7621 -43.7621 -43.7618 -43.7618 -43.7396 -43.7396 -43.7161 -43.7161 -43.6856 -43.6856 -43.6848 -43.6848 -43.6698 -43.6698 -43.6687 -43.6687 -43.6635 -43.6635 -43.6419 -43.6419 -41.5909 -41.5909 -37.1214 -37.1214 -37.1213 -37.1213 -2.6942 -2.6942 -2.3472 -2.3472 -2.0786 -2.0786 -1.9948 -1.9948 -1.8519 -1.8519 -1.6922 -1.6922 -1.4142 -1.4142 -1.2840 -1.2840 5.3953 5.3953 5.5988 5.5988 5.8205 5.8205 5.8711 5.8711 5.9750 5.9750 6.0932 6.0932 6.1032 6.1032 6.2911 6.2911 6.4425 6.4425 6.6752 6.6752 6.8177 6.8177 6.9522 6.9522 7.0184 7.0184 7.0372 7.0372 7.3905 7.3905 7.5696 7.5696 7.6089 7.6089 7.6492 7.6492 7.6942 7.6942 7.7423 7.7423 7.7989 7.7989 7.8495 7.8495 7.8858 7.8858 8.0420 8.0420 9.1264 9.1264 9.2166 9.2166 9.3853 9.3853 9.4513 9.4513 9.4703 9.4703 9.5060 9.5060 9.6507 9.6507 9.6641 9.6641 9.7132 9.7132 10.0242 10.0242 10.2484 10.2484 10.3611 10.3611 10.4392 10.4392 10.5154 10.5154 10.6236 10.6236 10.6466 10.6466 10.7372 10.7372 10.8510 10.8510 11.0034 11.0034 11.0441 11.0441 11.0547 11.0547 11.0969 11.0969 11.1359 11.1359 11.1870 11.1870 11.2158 11.2158 11.3412 11.3412 11.4561 11.4561 11.5827 11.5827 11.6280 11.6280 11.6724 11.6724 11.7772 11.7772 12.0402 12.0402 12.4498 12.4498 12.5554 12.5554 12.6883 12.6883 12.7603 12.7603 13.0742 13.0742 13.1104 13.1104 13.1895 13.1895 13.2796 13.2796 13.3605 13.3605 13.4073 13.4073 13.5760 13.5760 13.7761 13.7761 14.0411 14.0411 17.3518 17.3518 17.5874 17.5874 17.9541 17.9541 18.1347 18.1347 18.2438 18.2438 18.3339 18.3339 18.6808 18.6808 18.8078 18.8078 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0893 0.0893 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20469 PWs) bands (ev): -79.7792 -79.7792 -79.7691 -79.7691 -79.7690 -79.7690 -79.7686 -79.7686 -79.7592 -79.7592 -79.7592 -79.7592 -79.7588 -79.7588 -79.7498 -79.7498 -72.7716 -72.7716 -45.5070 -45.5070 -45.4894 -45.4894 -45.4854 -45.4854 -45.4852 -45.4852 -45.4663 -45.4663 -45.4661 -45.4661 -45.4609 -45.4609 -45.4400 -45.4400 -43.8243 -43.8243 -43.8240 -43.8240 -43.8173 -43.8173 -43.8169 -43.8169 -43.7757 -43.7757 -43.7755 -43.7755 -43.7622 -43.7622 -43.7619 -43.7619 -43.7397 -43.7397 -43.7164 -43.7164 -43.6856 -43.6856 -43.6846 -43.6846 -43.6696 -43.6696 -43.6685 -43.6685 -43.6639 -43.6639 -43.6420 -43.6420 -41.5910 -41.5910 -37.1214 -37.1214 -37.1214 -37.1214 -2.8004 -2.8004 -2.2840 -2.2840 -2.1073 -2.1073 -1.9442 -1.9442 -1.7530 -1.7530 -1.7393 -1.7393 -1.3972 -1.3972 -1.2929 -1.2929 5.3351 5.3351 5.5368 5.5368 5.7100 5.7100 5.7728 5.7728 5.8929 5.8929 5.9004 5.9004 6.0359 6.0359 6.3111 6.3111 6.3888 6.3888 6.8420 6.8420 6.9519 6.9519 7.0600 7.0600 7.0790 7.0790 7.1779 7.1779 7.4149 7.4149 7.5698 7.5698 7.5849 7.5849 7.7273 7.7273 7.7568 7.7568 7.7697 7.7697 7.8305 7.8305 7.8526 7.8526 7.8684 7.8684 8.0179 8.0179 9.1165 9.1165 9.2258 9.2258 9.3455 9.3455 9.4293 9.4293 9.5244 9.5244 9.6272 9.6272 9.6646 9.6646 9.6948 9.6948 9.7189 9.7189 10.0067 10.0067 10.1273 10.1273 10.2349 10.2349 10.3491 10.3491 10.4707 10.4707 10.6481 10.6481 10.6645 10.6645 10.7449 10.7449 10.9458 10.9458 11.0123 11.0123 11.0482 11.0482 11.0951 11.0951 11.1126 11.1126 11.1411 11.1411 11.2072 11.2072 11.2131 11.2131 11.3426 11.3426 11.5237 11.5237 11.5738 11.5738 11.5817 11.5817 11.7745 11.7745 11.8403 11.8403 11.9104 11.9104 12.3385 12.3385 12.3558 12.3558 12.7170 12.7170 12.9426 12.9426 13.0074 13.0074 13.2575 13.2575 13.2844 13.2844 13.3464 13.3464 13.3948 13.3948 13.5414 13.5414 13.6173 13.6173 13.6296 13.6296 14.2077 14.2077 17.0487 17.0487 17.4066 17.4066 17.6473 17.6473 17.9713 17.9713 18.1027 18.1027 18.1482 18.1482 18.7306 18.7306 18.8221 18.8224 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.9899 0.9899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20364 PWs) bands (ev): -79.7788 -79.7788 -79.7686 -79.7686 -79.7686 -79.7686 -79.7684 -79.7684 -79.7584 -79.7584 -79.7584 -79.7584 -79.7581 -79.7581 -79.7488 -79.7488 -72.7716 -72.7716 -45.5070 -45.5070 -45.4891 -45.4891 -45.4852 -45.4852 -45.4849 -45.4849 -45.4662 -45.4662 -45.4659 -45.4659 -45.4606 -45.4606 -45.4402 -45.4402 -43.8241 -43.8241 -43.8241 -43.8241 -43.8170 -43.8170 -43.8169 -43.8169 -43.7758 -43.7758 -43.7755 -43.7755 -43.7618 -43.7618 -43.7617 -43.7617 -43.7395 -43.7395 -43.7157 -43.7157 -43.6854 -43.6854 -43.6851 -43.6851 -43.6696 -43.6696 -43.6691 -43.6691 -43.6631 -43.6631 -43.6418 -43.6418 -41.5909 -41.5909 -37.1213 -37.1213 -37.1213 -37.1213 -2.5560 -2.5560 -2.2738 -2.2738 -2.1839 -2.1839 -2.1823 -2.1823 -1.8057 -1.8057 -1.7090 -1.7090 -1.3447 -1.3447 -1.3397 -1.3397 5.5717 5.5717 5.5932 5.5932 5.8902 5.8902 6.0279 6.0279 6.0385 6.0385 6.2855 6.2855 6.3000 6.3000 6.4478 6.4478 6.5106 6.5106 6.5239 6.5239 6.5486 6.5486 6.6012 6.6012 6.6754 6.6754 7.3175 7.3175 7.3705 7.3705 7.3815 7.3815 7.6303 7.6303 7.6677 7.6677 7.6734 7.6734 7.7035 7.7035 7.7080 7.7080 7.8768 7.8768 7.8816 7.8816 8.0101 8.0101 9.1572 9.1572 9.1836 9.1836 9.3424 9.3424 9.4260 9.4260 9.4265 9.4265 9.5699 9.5699 9.6532 9.6532 9.7010 9.7010 9.7937 9.7937 10.0559 10.0559 10.1524 10.1524 10.2077 10.2077 10.6205 10.6205 10.6325 10.6325 10.6814 10.6814 10.7302 10.7302 10.7773 10.7773 10.9004 10.9004 10.9990 10.9990 11.0192 11.0192 11.0401 11.0401 11.0516 11.0516 11.1263 11.1263 11.1406 11.1406 11.1719 11.1719 11.3132 11.3132 11.3550 11.3550 11.4288 11.4288 11.5729 11.5729 11.6418 11.6418 12.0221 12.0221 12.0385 12.0385 12.5032 12.5032 12.6861 12.6861 12.7688 12.7688 12.7934 12.7934 12.9202 12.9202 12.9891 12.9891 13.2709 13.2709 13.2753 13.2753 13.2963 13.2963 13.3952 13.3952 13.4150 13.4150 13.4624 13.4624 13.9333 13.9333 18.0979 18.0979 18.0984 18.0984 18.4519 18.4519 18.4864 18.4864 18.6190 18.6190 18.6307 18.6307 18.6630 18.6630 18.7317 18.7317 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.4182 ev ! total energy = -2675.78709896 Ry Harris-Foulkes estimate = -2675.78709896 Ry estimated scf accuracy < 6.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1898.14000749 Ry hartree contribution = 1039.89399845 Ry xc contribution = -304.59258970 Ry ewald contribution = -1512.94824301 Ry smearing contrib. (-TS) = -0.00025720 Ry convergence has been achieved in 13 iterations Writing output data file Co8PdS8.save init_run : 8.24s CPU 8.69s WALL ( 1 calls) electrons : 345.53s CPU 353.75s WALL ( 1 calls) Called by init_run: wfcinit : 7.58s CPU 7.82s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 295.95s CPU 301.58s WALL ( 13 calls) sum_band : 45.57s CPU 47.02s WALL ( 13 calls) v_of_rho : 0.26s CPU 0.26s WALL ( 14 calls) v_h : 0.02s CPU 0.02s WALL ( 14 calls) v_xc : 0.25s CPU 0.24s WALL ( 14 calls) newd : 3.60s CPU 4.79s WALL ( 14 calls) mix_rho : 0.19s CPU 0.19s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.49s CPU 0.58s WALL ( 351 calls) cegterg : 285.86s CPU 291.22s WALL ( 169 calls) Called by sum_band: sum_band:bec : 2.18s CPU 2.19s WALL ( 169 calls) addusdens : 1.39s CPU 2.42s WALL ( 13 calls) Called by *egterg: h_psi : 196.84s CPU 199.13s WALL ( 637 calls) s_psi : 16.46s CPU 16.42s WALL ( 637 calls) g_psi : 0.16s CPU 0.22s WALL ( 455 calls) cdiaghg : 48.35s CPU 48.52s WALL ( 624 calls) cegterg:over : 12.46s CPU 12.51s WALL ( 455 calls) cegterg:upda : 8.45s CPU 8.48s WALL ( 455 calls) cegterg:last : 4.20s CPU 4.17s WALL ( 169 calls) cdiaghg:chol : 2.62s CPU 2.59s WALL ( 624 calls) cdiaghg:inve : 1.99s CPU 2.07s WALL ( 624 calls) cdiaghg:para : 4.08s CPU 4.12s WALL ( 1248 calls) Called by h_psi: h_psi:vloc : 160.57s CPU 162.33s WALL ( 637 calls) h_psi:vnl : 35.71s CPU 36.24s WALL ( 637 calls) add_vuspsi : 18.20s CPU 18.72s WALL ( 637 calls) General routines calbec : 24.60s CPU 24.55s WALL ( 806 calls) fft : 0.64s CPU 0.66s WALL ( 418 calls) ffts : 0.09s CPU 0.09s WALL ( 108 calls) fftw : 183.24s CPU 185.09s WALL ( 480168 calls) interpolate : 0.26s CPU 0.26s WALL ( 108 calls) Parallel routines fft_scatter : 86.48s CPU 88.08s WALL ( 480694 calls) PWSCF : 6m 6.44s CPU 6m18.44s WALL This run was terminated on: 12: 4:51 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=