Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:34 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 133 133 35 6494 6494 901 Max 134 134 36 6498 6498 906 Sum 9607 9607 2567 467719 467719 65039 bravais-lattice index = 14 lattice parameter (alat) = 19.5153 a.u. unit-cell volume = 4837.6629 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 154.00 number of Kohn-Sham states= 184 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 19.515283 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.568284 celldm(5)= -0.568284 celldm(6)= 0.136567 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.136567 0.990631 0.000000 ) a(3) = ( -0.568284 -0.495315 0.657051 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.137859 0.760976 ) b(2) = ( 0.000000 1.009458 0.760976 ) b(3) = ( 0.000000 0.000000 1.521951 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Br 7.00 79.90400 Br( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5682837 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.4953154 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.5682837 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.4953154 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3804878), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7609757), wk = 0.0277778 k( 4) = ( 0.0000000 0.3364859 0.2536586), wk = 0.0555556 k( 5) = ( 0.0000000 0.3364859 0.6341464), wk = 0.0555556 k( 6) = ( 0.0000000 0.3364859 -0.5073171), wk = 0.0555556 k( 7) = ( 0.0000000 0.3364859 -0.1268293), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0459530 0.2536586), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0459530 0.6341464), wk = 0.0555556 k( 10) = ( 0.3333333 -0.0459530 -0.5073171), wk = 0.0555556 k( 11) = ( 0.3333333 -0.0459530 -0.1268293), wk = 0.0555556 k( 12) = ( 0.3333333 0.2905329 0.5073171), wk = 0.0555556 k( 13) = ( 0.3333333 0.2905329 0.8878050), wk = 0.0555556 k( 14) = ( 0.3333333 0.2905329 -0.2536586), wk = 0.0555556 k( 15) = ( 0.3333333 0.2905329 0.1268293), wk = 0.0555556 k( 16) = ( 0.3333333 -0.3824390 -0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.3824390 0.3804878), wk = 0.1111111 k( 18) = ( 0.3333333 -0.3824390 -0.7609757), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 7) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0555556 k( 8) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0555556 k( 10) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.0000000 -0.2500000), wk = 0.0555556 k( 12) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 13) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 14) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 15) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0555556 k( 16) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.1111111 k( 18) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 467719 G-vectors FFT dimensions: ( 120, 120, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.59 Mb ( 1636, 184) NL pseudopotentials 7.24 Mb ( 818, 580) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.05 Mb ( 6498) G-vector shells 0.02 Mb ( 3126) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 18.37 Mb ( 1636, 736) Each subspace H/S matrix 0.23 Mb ( 122, 122) Each matrix 3.26 Mb ( 580, 2, 184) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 153.76958, renormalised to 154.00000 Starting wfc are 180 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 21.2 secs per-process dynamical memory: 237.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.87E-04, avg # of iterations = 2.6 total cpu time spent up to now is 139.9 secs total energy = -945.73760566 Ry Harris-Foulkes estimate = -946.44356017 Ry estimated scf accuracy < 1.13525558 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-04, avg # of iterations = 4.8 total cpu time spent up to now is 214.8 secs total energy = -945.11063799 Ry Harris-Foulkes estimate = -946.37984380 Ry estimated scf accuracy < 3.40167283 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-04, avg # of iterations = 4.2 total cpu time spent up to now is 280.6 secs total energy = -945.37356185 Ry Harris-Foulkes estimate = -946.52365152 Ry estimated scf accuracy < 6.60498498 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-04, avg # of iterations = 3.6 total cpu time spent up to now is 339.6 secs total energy = -946.06206971 Ry Harris-Foulkes estimate = -946.07797712 Ry estimated scf accuracy < 0.06950303 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-05, avg # of iterations = 6.2 total cpu time spent up to now is 400.0 secs total energy = -946.06069542 Ry Harris-Foulkes estimate = -946.06647569 Ry estimated scf accuracy < 0.02359330 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.53E-05, avg # of iterations = 7.3 total cpu time spent up to now is 461.7 secs total energy = -946.06245902 Ry Harris-Foulkes estimate = -946.06274708 Ry estimated scf accuracy < 0.00281359 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-06, avg # of iterations = 10.1 total cpu time spent up to now is 533.4 secs total energy = -946.06250316 Ry Harris-Foulkes estimate = -946.06267345 Ry estimated scf accuracy < 0.00115574 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.50E-07, avg # of iterations = 2.7 total cpu time spent up to now is 586.0 secs total energy = -946.06233820 Ry Harris-Foulkes estimate = -946.06286010 Ry estimated scf accuracy < 0.00373406 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.50E-07, avg # of iterations = 1.0 total cpu time spent up to now is 635.3 secs total energy = -946.06250941 Ry Harris-Foulkes estimate = -946.06271838 Ry estimated scf accuracy < 0.00130439 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.50E-07, avg # of iterations = 1.0 total cpu time spent up to now is 684.7 secs total energy = -946.06261681 Ry Harris-Foulkes estimate = -946.06262790 Ry estimated scf accuracy < 0.00003889 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-08, avg # of iterations = 3.1 total cpu time spent up to now is 748.6 secs total energy = -946.06262111 Ry Harris-Foulkes estimate = -946.06262639 Ry estimated scf accuracy < 0.00001491 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.68E-09, avg # of iterations = 2.0 total cpu time spent up to now is 800.5 secs total energy = -946.06262428 Ry Harris-Foulkes estimate = -946.06262534 Ry estimated scf accuracy < 0.00000779 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-09, avg # of iterations = 1.1 total cpu time spent up to now is 850.0 secs total energy = -946.06262459 Ry Harris-Foulkes estimate = -946.06262471 Ry estimated scf accuracy < 0.00000057 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 3.0 total cpu time spent up to now is 906.3 secs total energy = -946.06262468 Ry Harris-Foulkes estimate = -946.06262469 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-11, avg # of iterations = 4.0 total cpu time spent up to now is 992.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 58433 PWs) bands (ev): -73.6196 -73.6196 -73.6195 -73.6195 -43.4991 -43.4991 -43.4991 -43.4991 -42.3605 -42.3605 -42.3605 -42.3605 -42.0548 -42.0548 -42.0548 -42.0548 -16.3118 -16.3118 -16.3106 -16.3106 -15.9037 -15.9037 -15.8782 -15.8782 -15.8594 -15.8594 -15.8591 -15.8591 -11.0772 -11.0772 -11.0650 -11.0650 -10.9150 -10.9150 -10.8985 -10.8985 -10.7854 -10.7854 -10.7838 -10.7838 -10.7810 -10.7810 -10.7799 -10.7799 -9.6089 -9.6089 -9.5680 -9.5680 -5.0663 -5.0663 -5.0529 -5.0529 -4.7382 -4.7382 -4.7209 -4.7209 -4.7141 -4.7141 -4.6196 -4.6196 -3.6366 -3.6366 -3.6312 -3.6312 -3.6157 -3.6157 -3.5813 -3.5813 -3.4412 -3.4412 -3.3896 -3.3896 -3.3656 -3.3656 -3.3485 -3.3485 -3.2117 -3.2117 -3.2099 -3.2099 -3.1784 -3.1784 -3.1195 -3.1195 -0.5982 -0.5982 -0.5585 -0.5585 0.0348 0.0348 0.1459 0.1459 0.2502 0.2502 0.2637 0.2637 0.4099 0.4099 0.4716 0.4716 0.5730 0.5730 0.6837 0.6837 0.7115 0.7115 0.7386 0.7386 0.7420 0.7420 0.9399 0.9399 0.9483 0.9483 1.0020 1.0020 1.0071 1.0071 1.1674 1.1674 1.4454 1.4454 1.4664 1.4664 1.6388 1.6388 1.6919 1.6919 1.7475 1.7475 1.7771 1.7771 1.8835 1.8835 2.0579 2.0579 2.2330 2.2330 2.2921 2.2921 2.4800 2.4800 2.5328 2.5328 4.4848 4.4848 4.5673 4.5673 4.8626 4.8626 4.8635 4.8635 5.0668 5.0668 5.1031 5.1031 5.1497 5.1497 5.1507 5.1507 5.1685 5.1685 5.1751 5.1751 6.7209 6.7209 7.9961 7.9961 8.1447 8.1447 8.1696 8.1696 8.2743 8.2743 8.5792 8.5793 8.5979 8.5979 8.6391 8.6391 8.8379 8.8443 8.8443 9.0622 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 0.4854 0.4854 0.0615 0.0615 0.0021 0.0021 0.0020 0.0020 0.0005 0.0005 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3805 ( 58433 PWs) bands (ev): -73.6199 -73.6199 -73.6191 -73.6191 -43.4991 -43.4991 -43.4991 -43.4991 -42.3605 -42.3605 -42.3605 -42.3605 -42.0548 -42.0548 -42.0548 -42.0548 -16.3115 -16.3115 -16.3108 -16.3108 -15.8976 -15.8976 -15.8848 -15.8848 -15.8597 -15.8597 -15.8585 -15.8585 -11.0805 -11.0805 -11.0758 -11.0758 -10.9059 -10.9059 -10.8970 -10.8970 -10.7879 -10.7879 -10.7833 -10.7833 -10.7810 -10.7810 -10.7738 -10.7738 -9.5993 -9.5993 -9.5760 -9.5760 -5.0682 -5.0682 -5.0533 -5.0533 -4.7548 -4.7548 -4.7397 -4.7397 -4.6657 -4.6657 -4.6286 -4.6286 -3.6382 -3.6382 -3.6376 -3.6376 -3.6202 -3.6202 -3.5766 -3.5766 -3.4553 -3.4553 -3.4181 -3.4181 -3.3333 -3.3333 -3.2628 -3.2628 -3.2534 -3.2534 -3.2311 -3.2311 -3.1933 -3.1933 -3.1356 -3.1356 -0.6083 -0.6083 -0.5625 -0.5625 0.1034 0.1034 0.1508 0.1508 0.2292 0.2292 0.3356 0.3356 0.4011 0.4011 0.4392 0.4392 0.5911 0.5911 0.6983 0.6983 0.7118 0.7118 0.7422 0.7422 0.7955 0.7955 0.9190 0.9190 0.9773 0.9773 0.9919 0.9919 1.0006 1.0006 1.1193 1.1193 1.4240 1.4240 1.4450 1.4450 1.6083 1.6083 1.6656 1.6656 1.7780 1.7780 1.7897 1.7897 1.9018 1.9018 2.0083 2.0083 2.2563 2.2563 2.3474 2.3474 2.4106 2.4106 2.4970 2.4970 4.4907 4.4907 4.5569 4.5569 4.8598 4.8598 4.8742 4.8742 5.0447 5.0447 5.0960 5.0960 5.1203 5.1203 5.1320 5.1320 5.1732 5.1732 5.1869 5.1869 7.2324 7.2324 7.9919 7.9919 8.1808 8.1808 8.2019 8.2019 8.2375 8.2375 8.5154 8.5154 8.6065 8.6065 8.6223 8.6223 8.6407 8.6407 8.8631 8.8632 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 0.8279 0.8279 0.0994 0.0994 0.0182 0.0182 0.0078 0.0078 0.0004 0.0004 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 k = 0.0000 0.0000-0.7610 ( 58504 PWs) bands (ev): -73.6207 -73.6207 -73.6194 -73.6194 -43.4991 -43.4991 -43.4991 -43.4991 -42.3606 -42.3606 -42.3605 -42.3605 -42.0548 -42.0548 -42.0548 -42.0548 -16.3112 -16.3112 -16.3110 -16.3110 -15.8902 -15.8902 -15.8899 -15.8899 -15.8603 -15.8603 -15.8602 -15.8602 -11.0860 -11.0860 -11.0840 -11.0840 -10.8951 -10.8951 -10.8949 -10.8949 -10.7973 -10.7973 -10.7816 -10.7816 -10.7815 -10.7815 -10.7643 -10.7643 -9.5897 -9.5897 -9.5839 -9.5839 -5.0701 -5.0701 -5.0536 -5.0536 -4.7570 -4.7570 -4.7546 -4.7546 -4.6392 -4.6392 -4.6355 -4.6355 -3.6453 -3.6453 -3.6346 -3.6346 -3.6294 -3.6294 -3.5731 -3.5731 -3.4517 -3.4517 -3.4313 -3.4313 -3.2904 -3.2904 -3.2774 -3.2774 -3.2727 -3.2727 -3.2671 -3.2671 -3.1506 -3.1506 -3.1493 -3.1493 -0.6372 -0.6372 -0.5739 -0.5739 0.1750 0.1750 0.1751 0.1751 0.3093 0.3093 0.3436 0.3436 0.3890 0.3890 0.4036 0.4036 0.6327 0.6327 0.6428 0.6428 0.7013 0.7013 0.7663 0.7663 0.8845 0.8845 0.9435 0.9435 0.9636 0.9636 0.9729 0.9729 1.0060 1.0060 1.0567 1.0567 1.3848 1.3848 1.4102 1.4102 1.5720 1.5720 1.5747 1.5747 1.8028 1.8028 1.8747 1.8747 1.8997 1.8997 1.9513 1.9513 2.2284 2.2284 2.3371 2.3371 2.4699 2.4699 2.5120 2.5120 4.4956 4.4956 4.5431 4.5431 4.8543 4.8543 4.8864 4.8864 5.0174 5.0174 5.0901 5.0901 5.1079 5.1079 5.1327 5.1327 5.1507 5.1507 5.1983 5.1983 7.9554 7.9554 8.0702 8.0702 8.1600 8.1600 8.1612 8.1612 8.3659 8.3659 8.4066 8.4066 8.4903 8.4903 8.5823 8.5823 8.6462 8.6463 8.7742 8.7756 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 0.9727 0.9727 0.1453 0.1453 0.0441 0.0441 0.0074 0.0074 0.0020 0.0020 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 k = 0.0000 0.3365 0.2537 ( 58438 PWs) bands (ev): -73.6197 -73.6197 -73.6193 -73.6193 -43.4991 -43.4991 -43.4991 -43.4991 -42.3605 -42.3605 -42.3605 -42.3605 -42.0548 -42.0548 -42.0548 -42.0548 -16.3114 -16.3114 -16.3108 -16.3108 -15.8979 -15.8979 -15.8854 -15.8854 -15.8588 -15.8588 -15.8585 -15.8585 -11.0833 -11.0833 -11.0775 -11.0775 -10.9034 -10.9034 -10.8946 -10.8946 -10.7889 -10.7889 -10.7878 -10.7878 -10.7749 -10.7749 -10.7744 -10.7744 -9.5980 -9.5980 -9.5776 -9.5776 -5.0641 -5.0641 -5.0564 -5.0564 -4.7530 -4.7530 -4.7378 -4.7378 -4.6698 -4.6698 -4.6306 -4.6306 -3.6395 -3.6395 -3.6336 -3.6336 -3.6068 -3.6068 -3.5877 -3.5877 -3.4550 -3.4550 -3.4256 -3.4256 -3.3183 -3.3183 -3.2809 -3.2809 -3.2513 -3.2513 -3.2191 -3.2191 -3.1959 -3.1959 -3.1453 -3.1453 -0.5983 -0.5983 -0.5811 -0.5811 0.1242 0.1242 0.1718 0.1718 0.2273 0.2273 0.3427 0.3427 0.4014 0.4014 0.4343 0.4343 0.5882 0.5882 0.6561 0.6561 0.7396 0.7396 0.7590 0.7590 0.8120 0.8120 0.9270 0.9270 0.9563 0.9563 0.9692 0.9692 1.0166 1.0166 1.0878 1.0878 1.4286 1.4286 1.4384 1.4384 1.6117 1.6117 1.6856 1.6856 1.7372 1.7372 1.7886 1.7886 1.9321 1.9321 2.0158 2.0158 2.3079 2.3079 2.3245 2.3245 2.4138 2.4138 2.4550 2.4550 4.5009 4.5009 4.5413 4.5413 4.8639 4.8639 4.8714 4.8714 5.0618 5.0618 5.0809 5.0809 5.1166 5.1166 5.1408 5.1408 5.1573 5.1573 5.1770 5.1770 7.3213 7.3213 8.0604 8.0604 8.1879 8.1879 8.2028 8.2028 8.3604 8.3604 8.4358 8.4358 8.4467 8.4467 8.5981 8.5981 8.6617 8.6617 8.7774 8.7774 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 0.5779 0.5779 0.2511 0.2511 0.0237 0.0237 0.0041 0.0041 0.0012 0.0012 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3365 0.6341 ( 58473 PWs) bands (ev): -73.6199 -73.6199 -73.6197 -73.6197 -43.4991 -43.4991 -43.4991 -43.4991 -42.3605 -42.3605 -42.3605 -42.3605 -42.0548 -42.0548 -42.0548 -42.0548 -16.3111 -16.3111 -16.3111 -16.3111 -15.8933 -15.8933 -15.8887 -15.8887 -15.8597 -15.8597 -15.8589 -15.8589 -11.0868 -11.0868 -11.0832 -11.0832 -10.8962 -10.8962 -10.8934 -10.8934 -10.7945 -10.7945 -10.7881 -10.7881 -10.7745 -10.7745 -10.7676 -10.7676 -9.5890 -9.5890 -9.5855 -9.5855 -5.0646 -5.0646 -5.0575 -5.0575 -4.7550 -4.7550 -4.7487 -4.7487 -4.6505 -4.6505 -4.6350 -4.6350 -3.6399 -3.6399 -3.6353 -3.6353 -3.6130 -3.6130 -3.5872 -3.5872 -3.4509 -3.4509 -3.4337 -3.4337 -3.3109 -3.3109 -3.2735 -3.2735 -3.2554 -3.2554 -3.2435 -3.2435 -3.1781 -3.1781 -3.1505 -3.1505 -0.6173 -0.6173 -0.5880 -0.5880 0.1742 0.1742 0.1873 0.1873 0.3048 0.3048 0.3273 0.3273 0.3945 0.3945 0.4084 0.4084 0.6081 0.6081 0.6367 0.6367 0.7070 0.7070 0.7756 0.7756 0.8794 0.8794 0.9255 0.9255 0.9530 0.9530 0.9727 0.9727 1.0275 1.0275 1.0401 1.0401 1.3857 1.3857 1.4309 1.4309 1.5685 1.5685 1.6380 1.6380 1.7598 1.7598 1.8475 1.8475 1.9380 1.9380 1.9660 1.9660 2.2854 2.2854 2.3298 2.3298 2.4294 2.4294 2.4796 2.4796 4.5062 4.5062 4.5281 4.5281 4.8681 4.8681 4.8739 4.8739 5.0323 5.0323 5.0913 5.0913 5.1153 5.1153 5.1296 5.1296 5.1545 5.1545 5.1755 5.1755 7.9089 7.9089 8.0243 8.0243 8.1281 8.1281 8.1726 8.1726 8.3289 8.3289 8.3681 8.3681 8.5210 8.5210 8.5980 8.5980 8.6319 8.6319 8.6758 8.6758 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 0.9224 0.9224 0.1352 0.1352 0.0260 0.0260 0.0093 0.0093 0.0015 0.0015 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3365-0.5073 ( 58436 PWs) bands (ev): -73.6196 -73.6196 -73.6194 -73.6194 -43.4991 -43.4991 -43.4991 -43.4991 -42.3605 -42.3605 -42.3605 -42.3605 -42.0548 -42.0548 -42.0548 -42.0548 -16.3112 -16.3112 -16.3110 -16.3110 -15.8915 -15.8915 -15.8913 -15.8913 -15.8590 -15.8590 -15.8588 -15.8588 -11.0843 -11.0843 -11.0831 -11.0831 -10.8965 -10.8965 -10.8959 -10.8959 -10.7915 -10.7915 -10.7882 -10.7882 -10.7746 -10.7746 -10.7702 -10.7702 -9.5889 -9.5889 -9.5859 -9.5859 -5.0644 -5.0644 -5.0572 -5.0572 -4.7513 -4.7513 -4.7498 -4.7498 -4.6450 -4.6450 -4.6435 -4.6435 -3.6395 -3.6395 -3.6361 -3.6361 -3.6103 -3.6103 -3.5870 -3.5870 -3.4490 -3.4490 -3.4380 -3.4380 -3.2930 -3.2930 -3.2867 -3.2867 -3.2478 -3.2478 -3.2418 -3.2418 -3.1718 -3.1718 -3.1692 -3.1692 -0.6091 -0.6091 -0.5843 -0.5843 0.1620 0.1620 0.1767 0.1767 0.2839 0.2839 0.3299 0.3299 0.4015 0.4015 0.4094 0.4094 0.6038 0.6038 0.6312 0.6312 0.7310 0.7310 0.7676 0.7676 0.8724 0.8724 0.9192 0.9192 0.9482 0.9482 0.9676 0.9676 1.0248 1.0248 1.0557 1.0557 1.3995 1.3995 1.4323 1.4323 1.6041 1.6041 1.6396 1.6396 1.7660 1.7660 1.8108 1.8108 1.9464 1.9464 1.9752 1.9752 2.2980 2.2980 2.3462 2.3462 2.4224 2.4224 2.4408 2.4408 4.5051 4.5051 4.5330 4.5330 4.8677 4.8677 4.8736 4.8736 5.0401 5.0401 5.0855 5.0855 5.1180 5.1180 5.1352 5.1352 5.1560 5.1560 5.1761 5.1761 7.7891 7.7891 8.0006 8.0006 8.0935 8.0935 8.1973 8.1973 8.2939 8.2939 8.3856 8.3856 8.5181 8.5181 8.5664 8.5664 8.6619 8.6619 8.6987 8.6987 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 0.8705 0.8705 0.1928 0.1928 0.0214 0.0214 0.0062 0.0062 0.0013 0.0013 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3365-0.1268 ( 58441 PWs) bands (ev): -73.6197 -73.6197 -73.6194 -73.6194 -43.4991 -43.4991 -43.4991 -43.4991 -42.3605 -42.3605 -42.3605 -42.3605 -42.0548 -42.0548 -42.0548 -42.0548 -16.3115 -16.3115 -16.3107 -16.3107 -15.9000 -15.9000 -15.8828 -15.8828 -15.8593 -15.8593 -15.8584 -15.8584 -11.0834 -11.0834 -11.0750 -11.0750 -10.9055 -10.9055 -10.8938 -10.8938 -10.7900 -10.7900 -10.7884 -10.7884 -10.7750 -10.7750 -10.7736 -10.7736 -9.6014 -9.6014 -9.5745 -9.5745 -5.0640 -5.0640 -5.0561 -5.0561 -4.7521 -4.7521 -4.7334 -4.7334 -4.6810 -4.6810 -4.6257 -4.6257 -3.6395 -3.6395 -3.6317 -3.6317 -3.6068 -3.6068 -3.5883 -3.5883 -3.4556 -3.4556 -3.4151 -3.4151 -3.3385 -3.3385 -3.2957 -3.2957 -3.2407 -3.2407 -3.2118 -3.2118 -3.1962 -3.1962 -3.1327 -3.1327 -0.5986 -0.5986 -0.5832 -0.5832 0.1148 0.1148 0.1659 0.1659 0.2244 0.2244 0.3343 0.3343 0.4037 0.4037 0.4454 0.4454 0.5831 0.5831 0.6759 0.6759 0.7307 0.7307 0.7562 0.7562 0.7885 0.7885 0.9241 0.9241 0.9622 0.9622 0.9804 0.9804 1.0114 1.0114 1.0999 1.0999 1.4256 1.4256 1.4481 1.4481 1.5914 1.5914 1.6900 1.6900 1.7363 1.7363 1.8018 1.8018 1.9218 1.9218 2.0286 2.0286 2.2791 2.2791 2.3247 2.3247 2.4189 2.4189 2.4916 2.4916 4.4979 4.4979 4.5440 4.5440 4.8639 4.8639 4.8709 4.8709 5.0691 5.0691 5.0823 5.0823 5.1184 5.1184 5.1396 5.1396 5.1572 5.1572 5.1767 5.1767 7.1753 7.1753 8.0203 8.0203 8.1928 8.1928 8.2263 8.2264 8.3640 8.3640 8.4688 8.4688 8.5421 8.5421 8.6393 8.6393 8.6817 8.6817 8.7822 8.7822 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 0.4431 0.4431 0.2324 0.2324 0.0209 0.0209 0.0045 0.0045 0.0012 0.0012 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0460 0.2537 ( 58438 PWs) bands (ev): -73.6197 -73.6197 -73.6193 -73.6193 -43.4991 -43.4991 -43.4991 -43.4991 -42.3605 -42.3605 -42.3605 -42.3605 -42.0548 -42.0548 -42.0548 -42.0548 -16.3114 -16.3114 -16.3108 -16.3108 -15.8979 -15.8979 -15.8854 -15.8854 -15.8588 -15.8588 -15.8585 -15.8585 -11.0833 -11.0833 -11.0775 -11.0775 -10.9034 -10.9034 -10.8946 -10.8946 -10.7889 -10.7889 -10.7878 -10.7878 -10.7749 -10.7749 -10.7744 -10.7744 -9.5980 -9.5980 -9.5776 -9.5776 -5.0641 -5.0641 -5.0564 -5.0564 -4.7530 -4.7530 -4.7378 -4.7378 -4.6698 -4.6698 -4.6306 -4.6306 -3.6395 -3.6395 -3.6336 -3.6336 -3.6068 -3.6068 -3.5877 -3.5877 -3.4550 -3.4550 -3.4256 -3.4256 -3.3183 -3.3183 -3.2809 -3.2809 -3.2513 -3.2513 -3.2191 -3.2191 -3.1959 -3.1959 -3.1453 -3.1453 -0.5983 -0.5983 -0.5811 -0.5811 0.1242 0.1242 0.1718 0.1718 0.2273 0.2273 0.3427 0.3427 0.4014 0.4014 0.4343 0.4343 0.5882 0.5882 0.6561 0.6561 0.7396 0.7396 0.7590 0.7590 0.8120 0.8120 0.9270 0.9270 0.9563 0.9563 0.9692 0.9692 1.0166 1.0166 1.0878 1.0878 1.4286 1.4286 1.4384 1.4384 1.6117 1.6117 1.6856 1.6856 1.7372 1.7372 1.7886 1.7886 1.9321 1.9321 2.0158 2.0158 2.3079 2.3079 2.3245 2.3245 2.4138 2.4138 2.4550 2.4550 4.5009 4.5009 4.5413 4.5413 4.8639 4.8639 4.8714 4.8714 5.0618 5.0618 5.0809 5.0809 5.1166 5.1166 5.1408 5.1408 5.1573 5.1573 5.1770 5.1770 7.3213 7.3213 8.0604 8.0604 8.1879 8.1879 8.2028 8.2028 8.3604 8.3604 8.4358 8.4358 8.4467 8.4467 8.5981 8.5981 8.6617 8.6617 8.7774 8.7775 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 0.5779 0.5779 0.2511 0.2511 0.0237 0.0237 0.0041 0.0041 0.0012 0.0012 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0460 0.6341 ( 58473 PWs) bands (ev): -73.6199 -73.6199 -73.6197 -73.6197 -43.4991 -43.4991 -43.4991 -43.4991 -42.3605 -42.3605 -42.3605 -42.3605 -42.0548 -42.0548 -42.0548 -42.0548 -16.3111 -16.3111 -16.3111 -16.3111 -15.8933 -15.8933 -15.8887 -15.8887 -15.8597 -15.8597 -15.8589 -15.8589 -11.0868 -11.0868 -11.0832 -11.0832 -10.8962 -10.8962 -10.8934 -10.8934 -10.7945 -10.7945 -10.7881 -10.7881 -10.7745 -10.7745 -10.7676 -10.7676 -9.5890 -9.5890 -9.5855 -9.5855 -5.0646 -5.0646 -5.0575 -5.0575 -4.7550 -4.7550 -4.7487 -4.7487 -4.6505 -4.6505 -4.6350 -4.6350 -3.6399 -3.6399 -3.6353 -3.6353 -3.6130 -3.6130 -3.5872 -3.5872 -3.4509 -3.4509 -3.4337 -3.4337 -3.3109 -3.3109 -3.2735 -3.2735 -3.2554 -3.2554 -3.2435 -3.2435 -3.1781 -3.1781 -3.1505 -3.1505 -0.6173 -0.6173 -0.5880 -0.5880 0.1743 0.1743 0.1874 0.1874 0.3047 0.3047 0.3273 0.3273 0.3945 0.3945 0.4084 0.4084 0.6081 0.6081 0.6367 0.6367 0.7070 0.7070 0.7756 0.7756 0.8794 0.8794 0.9255 0.9255 0.9530 0.9530 0.9727 0.9727 1.0275 1.0275 1.0401 1.0401 1.3857 1.3857 1.4309 1.4309 1.5685 1.5685 1.6380 1.6380 1.7598 1.7598 1.8475 1.8475 1.9380 1.9380 1.9660 1.9660 2.2854 2.2854 2.3298 2.3298 2.4294 2.4294 2.4796 2.4796 4.5062 4.5062 4.5281 4.5281 4.8681 4.8681 4.8739 4.8739 5.0323 5.0323 5.0913 5.0913 5.1153 5.1153 5.1296 5.1296 5.1545 5.1545 5.1755 5.1755 7.9089 7.9089 8.0243 8.0243 8.1281 8.1281 8.1726 8.1726 8.3289 8.3289 8.3681 8.3681 8.5210 8.5210 8.5980 8.5980 8.6320 8.6320 8.6758 8.6758 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 0.9224 0.9224 0.1352 0.1352 0.0260 0.0260 0.0093 0.0093 0.0015 0.0015 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0460-0.5073 ( 58436 PWs) bands (ev): -73.6196 -73.6196 -73.6194 -73.6194 -43.4991 -43.4991 -43.4991 -43.4991 -42.3605 -42.3605 -42.3605 -42.3605 -42.0548 -42.0548 -42.0548 -42.0548 -16.3112 -16.3112 -16.3110 -16.3110 -15.8915 -15.8915 -15.8913 -15.8913 -15.8590 -15.8590 -15.8588 -15.8588 -11.0843 -11.0843 -11.0831 -11.0831 -10.8965 -10.8965 -10.8959 -10.8959 -10.7915 -10.7915 -10.7882 -10.7882 -10.7746 -10.7746 -10.7702 -10.7702 -9.5889 -9.5889 -9.5859 -9.5859 -5.0644 -5.0644 -5.0572 -5.0572 -4.7513 -4.7513 -4.7498 -4.7498 -4.6450 -4.6450 -4.6435 -4.6435 -3.6395 -3.6395 -3.6361 -3.6361 -3.6103 -3.6103 -3.5870 -3.5870 -3.4490 -3.4490 -3.4380 -3.4380 -3.2930 -3.2930 -3.2867 -3.2867 -3.2478 -3.2478 -3.2418 -3.2418 -3.1718 -3.1718 -3.1692 -3.1692 -0.6091 -0.6091 -0.5843 -0.5843 0.1620 0.1620 0.1767 0.1767 0.2839 0.2839 0.3299 0.3299 0.4015 0.4015 0.4094 0.4094 0.6038 0.6038 0.6312 0.6312 0.7310 0.7310 0.7676 0.7676 0.8724 0.8724 0.9192 0.9192 0.9482 0.9482 0.9676 0.9676 1.0248 1.0248 1.0557 1.0557 1.3995 1.3995 1.4323 1.4323 1.6041 1.6041 1.6396 1.6396 1.7660 1.7660 1.8108 1.8108 1.9464 1.9464 1.9752 1.9752 2.2980 2.2980 2.3462 2.3462 2.4224 2.4224 2.4408 2.4408 4.5051 4.5051 4.5330 4.5330 4.8677 4.8677 4.8736 4.8736 5.0401 5.0401 5.0855 5.0855 5.1180 5.1180 5.1352 5.1352 5.1560 5.1560 5.1761 5.1761 7.7891 7.7891 8.0006 8.0006 8.0935 8.0935 8.1973 8.1973 8.2939 8.2939 8.3856 8.3856 8.5181 8.5181 8.5664 8.5664 8.6619 8.6619 8.6987 8.6987 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 0.8705 0.8705 0.1928 0.1928 0.0214 0.0214 0.0062 0.0062 0.0013 0.0013 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0460-0.1268 ( 58441 PWs) bands (ev): -73.6197 -73.6197 -73.6194 -73.6194 -43.4991 -43.4991 -43.4991 -43.4991 -42.3605 -42.3605 -42.3605 -42.3605 -42.0548 -42.0548 -42.0548 -42.0548 -16.3115 -16.3115 -16.3107 -16.3107 -15.9000 -15.9000 -15.8828 -15.8828 -15.8593 -15.8593 -15.8584 -15.8584 -11.0834 -11.0834 -11.0750 -11.0750 -10.9055 -10.9055 -10.8938 -10.8938 -10.7900 -10.7900 -10.7884 -10.7884 -10.7750 -10.7750 -10.7736 -10.7736 -9.6014 -9.6014 -9.5745 -9.5745 -5.0640 -5.0640 -5.0561 -5.0561 -4.7521 -4.7521 -4.7334 -4.7334 -4.6810 -4.6810 -4.6257 -4.6257 -3.6395 -3.6395 -3.6317 -3.6317 -3.6068 -3.6068 -3.5883 -3.5883 -3.4556 -3.4556 -3.4151 -3.4151 -3.3385 -3.3385 -3.2957 -3.2957 -3.2407 -3.2407 -3.2118 -3.2118 -3.1962 -3.1962 -3.1327 -3.1327 -0.5986 -0.5986 -0.5832 -0.5832 0.1148 0.1148 0.1659 0.1659 0.2244 0.2244 0.3343 0.3343 0.4037 0.4037 0.4454 0.4454 0.5831 0.5831 0.6759 0.6759 0.7307 0.7307 0.7562 0.7562 0.7885 0.7885 0.9241 0.9241 0.9622 0.9622 0.9804 0.9804 1.0114 1.0114 1.0999 1.0999 1.4256 1.4256 1.4481 1.4481 1.5914 1.5914 1.6900 1.6900 1.7363 1.7363 1.8018 1.8018 1.9218 1.9218 2.0286 2.0286 2.2791 2.2791 2.3247 2.3247 2.4189 2.4189 2.4916 2.4916 4.4979 4.4979 4.5440 4.5440 4.8639 4.8639 4.8709 4.8709 5.0691 5.0691 5.0823 5.0823 5.1184 5.1184 5.1396 5.1396 5.1572 5.1572 5.1767 5.1767 7.1753 7.1753 8.0203 8.0203 8.1928 8.1928 8.2264 8.2264 8.3640 8.3640 8.4688 8.4688 8.5421 8.5421 8.6393 8.6393 8.6817 8.6817 8.7822 8.7822 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 0.4431 0.4431 0.2324 0.2324 0.0209 0.0209 0.0045 0.0045 0.0012 0.0012 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2905 0.5073 ( 58484 PWs) bands (ev): -73.6199 -73.6199 -73.6198 -73.6198 -43.4991 -43.4991 -43.4991 -43.4991 -42.3605 -42.3605 -42.3605 -42.3605 -42.0548 -42.0548 -42.0548 -42.0548 -16.3111 -16.3111 -16.3111 -16.3111 -15.8940 -15.8940 -15.8876 -15.8876 -15.8599 -15.8599 -15.8591 -15.8591 -11.0878 -11.0878 -11.0832 -11.0832 -10.8963 -10.8963 -10.8922 -10.8922 -10.7962 -10.7962 -10.7877 -10.7877 -10.7740 -10.7740 -10.7670 -10.7670 -9.5901 -9.5901 -9.5843 -9.5843 -5.0646 -5.0646 -5.0576 -5.0576 -4.7569 -4.7569 -4.7478 -4.7478 -4.6526 -4.6526 -4.6320 -4.6320 -3.6400 -3.6400 -3.6347 -3.6347 -3.6142 -3.6142 -3.5874 -3.5874 -3.4523 -3.4523 -3.4305 -3.4305 -3.3188 -3.3188 -3.2645 -3.2645 -3.2584 -3.2584 -3.2483 -3.2483 -3.1806 -3.1806 -3.1423 -3.1423 -0.6209 -0.6209 -0.5895 -0.5895 0.1781 0.1781 0.1924 0.1924 0.3073 0.3073 0.3333 0.3333 0.3890 0.3890 0.4099 0.4099 0.6061 0.6061 0.6537 0.6537 0.6862 0.6862 0.7790 0.7790 0.8779 0.8779 0.9307 0.9307 0.9555 0.9555 0.9776 0.9776 1.0286 1.0286 1.0322 1.0322 1.3800 1.3800 1.4306 1.4306 1.5547 1.5547 1.6373 1.6373 1.7575 1.7575 1.8615 1.8615 1.9317 1.9317 1.9647 1.9647 2.2800 2.2800 2.3252 2.3252 2.4299 2.4299 2.4970 2.4970 4.5072 4.5072 4.5262 4.5262 4.8677 4.8677 4.8739 4.8739 5.0294 5.0294 5.0969 5.0969 5.1104 5.1104 5.1274 5.1274 5.1554 5.1554 5.1752 5.1752 7.8746 7.8746 8.1095 8.1095 8.1580 8.1580 8.1912 8.1912 8.3328 8.3328 8.3818 8.3818 8.5249 8.5249 8.5392 8.5392 8.6089 8.6089 8.6721 8.6721 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 0.9366 0.9366 0.0938 0.0938 0.0369 0.0369 0.0109 0.0109 0.0014 0.0014 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2905 0.8878 ( 58462 PWs) bands (ev): -73.6200 -73.6200 -73.6194 -73.6194 -43.4991 -43.4991 -43.4991 -43.4991 -42.3605 -42.3605 -42.3605 -42.3605 -42.0548 -42.0548 -42.0548 -42.0548 -16.3111 -16.3111 -16.3111 -16.3111 -15.8911 -15.8911 -15.8895 -15.8895 -15.8601 -15.8601 -15.8600 -15.8600 -11.0861 -11.0861 -11.0841 -11.0841 -10.8954 -10.8954 -10.8942 -10.8942 -10.7957 -10.7957 -10.7886 -10.7886 -10.7733 -10.7733 -10.7670 -10.7670 -9.5872 -9.5872 -9.5866 -9.5866 -5.0656 -5.0656 -5.0577 -5.0577 -4.7566 -4.7566 -4.7532 -4.7532 -4.6420 -4.6420 -4.6352 -4.6352 -3.6407 -3.6407 -3.6346 -3.6346 -3.6185 -3.6185 -3.5895 -3.5895 -3.4468 -3.4468 -3.4353 -3.4353 -3.2991 -3.2991 -3.2744 -3.2744 -3.2661 -3.2661 -3.2614 -3.2614 -3.1593 -3.1593 -3.1477 -3.1477 -0.6217 -0.6217 -0.5902 -0.5902 0.1777 0.1777 0.1871 0.1871 0.3126 0.3126 0.3359 0.3359 0.3927 0.3927 0.4020 0.4020 0.6351 0.6351 0.6455 0.6455 0.6760 0.6760 0.7533 0.7533 0.8992 0.8992 0.9361 0.9361 0.9620 0.9620 0.9710 0.9710 1.0254 1.0254 1.0458 1.0458 1.3893 1.3893 1.4137 1.4137 1.5648 1.5648 1.5936 1.5936 1.8036 1.8036 1.8627 1.8627 1.9215 1.9215 1.9447 1.9447 2.2606 2.2606 2.3130 2.3130 2.4635 2.4635 2.4949 2.4949 4.5079 4.5079 4.5291 4.5291 4.8653 4.8653 4.8790 4.8790 5.0419 5.0419 5.0933 5.0933 5.1081 5.1081 5.1243 5.1243 5.1522 5.1522 5.1819 5.1819 8.0374 8.0374 8.0829 8.0829 8.0976 8.0976 8.2271 8.2271 8.3067 8.3067 8.3812 8.3812 8.4950 8.4950 8.6056 8.6056 8.6406 8.6406 8.6781 8.6782 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 0.8547 0.8547 0.1187 0.1187 0.0433 0.0433 0.0136 0.0136 0.0018 0.0018 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2905-0.2537 ( 58467 PWs) bands (ev): -73.6198 -73.6198 -73.6197 -73.6197 -43.4991 -43.4991 -43.4991 -43.4991 -42.3605 -42.3605 -42.3605 -42.3605 -42.0548 -42.0548 -42.0548 -42.0548 -16.3114 -16.3114 -16.3108 -16.3108 -15.9007 -15.9007 -15.8818 -15.8818 -15.8594 -15.8594 -15.8586 -15.8586 -11.0923 -11.0923 -11.0808 -11.0808 -10.8977 -10.8977 -10.8855 -10.8855 -10.7974 -10.7974 -10.7925 -10.7925 -10.7702 -10.7702 -10.7670 -10.7670 -9.5996 -9.5996 -9.5763 -9.5763 -5.0620 -5.0620 -5.0575 -5.0575 -4.7528 -4.7528 -4.7324 -4.7324 -4.6870 -4.6870 -4.6240 -4.6240 -3.6400 -3.6400 -3.6285 -3.6285 -3.6077 -3.6077 -3.5834 -3.5834 -3.4598 -3.4598 -3.4115 -3.4115 -3.3534 -3.3534 -3.3057 -3.3057 -3.2360 -3.2360 -3.2112 -3.2112 -3.1977 -3.1977 -3.1273 -3.1273 -0.6279 -0.6279 -0.5967 -0.5967 0.1844 0.1844 0.2102 0.2102 0.2832 0.2832 0.3382 0.3382 0.3835 0.3835 0.4307 0.4307 0.5698 0.5698 0.6742 0.6742 0.7337 0.7337 0.7939 0.7939 0.8350 0.8350 0.9098 0.9098 0.9391 0.9391 0.9843 0.9843 1.0115 1.0115 1.0401 1.0401 1.3601 1.3601 1.4638 1.4638 1.5117 1.5117 1.6445 1.6445 1.7597 1.7597 1.8573 1.8573 1.9300 1.9300 2.0116 2.0116 2.2826 2.2826 2.3428 2.3428 2.4253 2.4253 2.5193 2.5193 4.5085 4.5085 4.5173 4.5173 4.8655 4.8655 4.8768 4.8768 5.0057 5.0057 5.0989 5.0989 5.1144 5.1144 5.1372 5.1372 5.1562 5.1562 5.1674 5.1674 7.5174 7.5174 7.9909 7.9909 8.1864 8.1864 8.3240 8.3240 8.4399 8.4399 8.4849 8.4849 8.5527 8.5527 8.5892 8.5892 8.7182 8.7183 8.7735 8.7736 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 0.9883 0.9883 0.0818 0.0818 0.0278 0.0278 0.0053 0.0053 0.0013 0.0013 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2905 0.1268 ( 58454 PWs) bands (ev): -73.6197 -73.6197 -73.6197 -73.6197 -43.4991 -43.4991 -43.4991 -43.4991 -42.3605 -42.3605 -42.3605 -42.3605 -42.0548 -42.0548 -42.0548 -42.0548 -16.3115 -16.3115 -16.3107 -16.3107 -15.9029 -15.9029 -15.8793 -15.8793 -15.8592 -15.8592 -15.8591 -15.8591 -11.0939 -11.0939 -11.0801 -11.0801 -10.8980 -10.8980 -10.8826 -10.8826 -10.7982 -10.7982 -10.7956 -10.7956 -10.7682 -10.7682 -10.7666 -10.7666 -9.6030 -9.6030 -9.5733 -9.5733 -5.0611 -5.0611 -5.0574 -5.0574 -4.7469 -4.7469 -4.7262 -4.7262 -4.7046 -4.7046 -4.6214 -4.6214 -3.6391 -3.6391 -3.6261 -3.6261 -3.6067 -3.6067 -3.5823 -3.5823 -3.4576 -3.4576 -3.4006 -3.4006 -3.3644 -3.3644 -3.3389 -3.3389 -3.2235 -3.2235 -3.2090 -3.2090 -3.1860 -3.1860 -3.1218 -3.1218 -0.6343 -0.6343 -0.6022 -0.6022 0.1897 0.1897 0.2138 0.2138 0.2827 0.2827 0.3300 0.3300 0.3950 0.3950 0.4360 0.4360 0.5616 0.5616 0.6835 0.6835 0.7504 0.7504 0.7850 0.7850 0.8270 0.8270 0.9015 0.9015 0.9373 0.9373 0.9709 0.9709 1.0230 1.0230 1.0423 1.0423 1.3527 1.3527 1.4746 1.4746 1.4881 1.4881 1.6121 1.6121 1.7926 1.7926 1.8580 1.8580 1.9274 1.9274 2.0234 2.0234 2.2648 2.2648 2.3471 2.3471 2.4467 2.4467 2.5398 2.5398 4.5086 4.5086 4.5132 4.5132 4.8613 4.8613 4.8779 4.8779 4.9973 4.9973 5.1021 5.1021 5.1166 5.1166 5.1358 5.1358 5.1568 5.1568 5.1706 5.1706 7.4046 7.4046 7.9226 7.9226 8.2290 8.2290 8.3510 8.3510 8.4081 8.4081 8.4674 8.4674 8.6733 8.6733 8.6829 8.6829 8.7447 8.7447 8.8150 8.8150 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 0.9936 0.9936 0.0657 0.0657 0.0237 0.0237 0.0059 0.0059 0.0013 0.0013 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 0.0000 0.0000 k = 0.3333-0.3824-0.0000 ( 58470 PWs) bands (ev): -73.6201 -73.6201 -73.6195 -73.6195 -43.4991 -43.4991 -43.4991 -43.4991 -42.3605 -42.3605 -42.3605 -42.3605 -42.0548 -42.0548 -42.0548 -42.0548 -16.3114 -16.3114 -16.3109 -16.3109 -15.8941 -15.8941 -15.8874 -15.8874 -15.8601 -15.8601 -15.8589 -15.8589 -11.0822 -11.0822 -11.0810 -11.0810 -10.9007 -10.9007 -10.8961 -10.8961 -10.7928 -10.7928 -10.7820 -10.7820 -10.7808 -10.7808 -10.7694 -10.7694 -9.5945 -9.5945 -9.5799 -9.5799 -5.0691 -5.0691 -5.0534 -5.0534 -4.7558 -4.7558 -4.7482 -4.7482 -4.6498 -4.6498 -4.6337 -4.6337 -3.6418 -3.6418 -3.6372 -3.6372 -3.6237 -3.6237 -3.5747 -3.5747 -3.4538 -3.4538 -3.4265 -3.4265 -3.3144 -3.3144 -3.2711 -3.2711 -3.2537 -3.2537 -3.2463 -3.2463 -3.1787 -3.1787 -3.1433 -3.1433 -0.6206 -0.6206 -0.5675 -0.5675 0.1362 0.1362 0.1627 0.1627 0.2635 0.2635 0.3396 0.3396 0.3934 0.3934 0.4244 0.4244 0.5966 0.5966 0.6968 0.6968 0.7098 0.7098 0.7436 0.7436 0.8375 0.8375 0.9208 0.9208 0.9729 0.9729 0.9936 0.9936 0.9986 0.9986 1.0916 1.0916 1.4046 1.4046 1.4292 1.4292 1.5915 1.5915 1.6193 1.6193 1.7953 1.7953 1.8304 1.8304 1.9041 1.9041 1.9772 1.9772 2.2436 2.2436 2.3566 2.3566 2.4282 2.4282 2.4942 2.4942 4.4931 4.4931 4.5506 4.5506 4.8592 4.8592 4.8808 4.8808 5.0298 5.0298 5.0934 5.0934 5.1124 5.1124 5.1288 5.1288 5.1657 5.1657 5.1907 5.1907 7.5416 7.5416 7.9577 7.9577 8.1915 8.1915 8.2083 8.2083 8.3017 8.3017 8.4562 8.4562 8.5591 8.5591 8.6207 8.6207 8.6298 8.6298 8.8222 8.8223 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 0.9350 0.9350 0.1177 0.1177 0.0319 0.0319 0.0099 0.0099 0.0007 0.0007 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 k = 0.3333-0.3824 0.3805 ( 58433 PWs) bands (ev): -73.6195 -73.6195 -73.6194 -73.6194 -43.4991 -43.4991 -43.4991 -43.4991 -42.3605 -42.3605 -42.3605 -42.3605 -42.0548 -42.0548 -42.0548 -42.0548 -16.3111 -16.3111 -16.3111 -16.3111 -15.8947 -15.8947 -15.8886 -15.8886 -15.8587 -15.8587 -15.8585 -15.8585 -11.0889 -11.0889 -11.0829 -11.0829 -10.8950 -10.8950 -10.8924 -10.8924 -10.7939 -10.7939 -10.7889 -10.7889 -10.7732 -10.7732 -10.7687 -10.7687 -9.5890 -9.5890 -9.5861 -9.5861 -5.0670 -5.0670 -5.0538 -5.0538 -4.7522 -4.7522 -4.7453 -4.7453 -4.6580 -4.6580 -4.6365 -4.6365 -3.6432 -3.6432 -3.6333 -3.6333 -3.6164 -3.6164 -3.5727 -3.5727 -3.4522 -3.4522 -3.4372 -3.4372 -3.3086 -3.3086 -3.2714 -3.2714 -3.2594 -3.2594 -3.2294 -3.2294 -3.1895 -3.1895 -3.1584 -3.1584 -0.6251 -0.6251 -0.5777 -0.5777 0.1766 0.1766 0.2151 0.2151 0.2600 0.2600 0.3526 0.3526 0.3934 0.3934 0.4045 0.4045 0.5814 0.5814 0.6418 0.6418 0.7410 0.7410 0.7958 0.7958 0.8689 0.8689 0.9042 0.9042 0.9324 0.9324 0.9853 0.9853 1.0017 1.0017 1.0532 1.0532 1.3645 1.3645 1.4593 1.4593 1.5619 1.5619 1.6901 1.6901 1.7156 1.7156 1.8312 1.8312 1.9347 1.9347 1.9892 1.9892 2.3033 2.3033 2.3459 2.3459 2.4312 2.4312 2.4580 2.4580 4.4940 4.4940 4.5437 4.5437 4.8683 4.8683 4.8694 4.8694 4.9977 4.9977 5.0994 5.0994 5.1159 5.1159 5.1428 5.1428 5.1522 5.1522 5.1845 5.1845 7.8531 7.8531 8.0427 8.0427 8.0659 8.0659 8.1760 8.1760 8.2693 8.2693 8.3881 8.3881 8.5852 8.5853 8.5948 8.5948 8.6370 8.6370 8.6597 8.6597 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 0.9935 0.9935 0.0790 0.0790 0.0249 0.0249 0.0035 0.0035 0.0018 0.0018 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3824-0.7610 ( 58408 PWs) bands (ev): -73.6196 -73.6196 -73.6190 -73.6190 -43.4991 -43.4991 -43.4991 -43.4991 -42.3605 -42.3605 -42.3605 -42.3605 -42.0548 -42.0548 -42.0548 -42.0548 -16.3113 -16.3113 -16.3109 -16.3109 -15.9007 -15.9007 -15.8818 -15.8818 -15.8596 -15.8596 -15.8584 -15.8584 -11.0964 -11.0964 -11.0840 -11.0840 -10.8937 -10.8937 -10.8819 -10.8819 -10.7993 -10.7993 -10.7944 -10.7944 -10.7689 -10.7689 -10.7642 -10.7642 -9.5980 -9.5980 -9.5777 -9.5777 -5.0650 -5.0650 -5.0543 -5.0543 -4.7534 -4.7534 -4.7329 -4.7329 -4.6877 -4.6877 -4.6241 -4.6241 -3.6396 -3.6396 -3.6286 -3.6286 -3.6166 -3.6166 -3.5709 -3.5709 -3.4612 -3.4612 -3.4137 -3.4137 -3.3548 -3.3548 -3.3088 -3.3088 -3.2360 -3.2360 -3.2111 -3.2111 -3.1992 -3.1992 -3.1272 -3.1272 -0.6458 -0.6458 -0.5972 -0.5972 0.2235 0.2235 0.2584 0.2584 0.2954 0.2954 0.3534 0.3534 0.3748 0.3748 0.4004 0.4004 0.5600 0.5600 0.6667 0.6667 0.7374 0.7374 0.8378 0.8378 0.8418 0.8418 0.8988 0.8988 0.9273 0.9273 0.9840 0.9840 1.0056 1.0056 1.0265 1.0265 1.3249 1.3249 1.4677 1.4677 1.4798 1.4798 1.6218 1.6218 1.7705 1.7705 1.8863 1.8863 1.9193 1.9193 1.9960 1.9960 2.2883 2.2883 2.3328 2.3328 2.4632 2.4632 2.5269 2.5269 4.4951 4.4951 4.5304 4.5304 4.8631 4.8631 4.8789 4.8789 4.9637 4.9637 5.1044 5.1044 5.1204 5.1204 5.1389 5.1389 5.1614 5.1614 5.1700 5.1700 7.8922 7.8922 7.9824 7.9824 8.0894 8.0894 8.3675 8.3675 8.3697 8.3697 8.4626 8.4626 8.4836 8.4836 8.5140 8.5140 8.5809 8.5809 8.6250 8.6250 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 0.9995 0.9995 0.0564 0.0564 0.0181 0.0181 0.0047 0.0047 0.0009 0.0009 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 0.0000 0.0000 the Fermi energy is 5.0660 ev ! total energy = -946.06262470 Ry Harris-Foulkes estimate = -946.06262470 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -554.29789706 Ry hartree contribution = 322.68387199 Ry xc contribution = -170.69248983 Ry ewald contribution = -543.75433349 Ry smearing contrib. (-TS) = -0.00177630 Ry convergence has been achieved in 15 iterations Writing output data file Cs3MnBr5.save init_run : 18.38s CPU 18.62s WALL ( 1 calls) electrons : 955.35s CPU 971.02s WALL ( 1 calls) Called by init_run: wfcinit : 17.20s CPU 17.34s WALL ( 1 calls) potinit : 0.12s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 817.15s CPU 832.12s WALL ( 16 calls) sum_band : 128.61s CPU 129.20s WALL ( 16 calls) v_of_rho : 0.44s CPU 0.47s WALL ( 16 calls) v_h : 0.04s CPU 0.04s WALL ( 16 calls) v_xc : 0.40s CPU 0.43s WALL ( 16 calls) newd : 9.13s CPU 9.14s WALL ( 16 calls) mix_rho : 0.30s CPU 0.32s WALL ( 16 calls) Called by c_bands: init_us_2 : 3.26s CPU 3.25s WALL ( 594 calls) cegterg : 761.79s CPU 776.20s WALL ( 288 calls) Called by sum_band: sum_band:bec : 0.55s CPU 0.68s WALL ( 288 calls) addusdens : 0.37s CPU 0.35s WALL ( 16 calls) Called by *egterg: h_psi : 577.58s CPU 580.33s WALL ( 1426 calls) s_psi : 33.31s CPU 33.31s WALL ( 1426 calls) g_psi : 1.09s CPU 1.16s WALL ( 1120 calls) cdiaghg : 66.30s CPU 66.53s WALL ( 1390 calls) cegterg:over : 34.58s CPU 34.53s WALL ( 1120 calls) cegterg:upda : 33.07s CPU 33.07s WALL ( 1120 calls) cegterg:last : 12.28s CPU 12.27s WALL ( 288 calls) cdiaghg:chol : 3.25s CPU 3.36s WALL ( 1390 calls) cdiaghg:inve : 2.72s CPU 2.67s WALL ( 1390 calls) cdiaghg:para : 5.20s CPU 5.30s WALL ( 2780 calls) Called by h_psi: h_psi:vloc : 483.62s CPU 486.25s WALL ( 1426 calls) h_psi:vnl : 91.21s CPU 91.35s WALL ( 1426 calls) add_vuspsi : 48.04s CPU 48.21s WALL ( 1426 calls) General routines calbec : 60.37s CPU 60.32s WALL ( 1714 calls) fft : 0.63s CPU 0.73s WALL ( 306 calls) fftw : 558.43s CPU 561.92s WALL ( 623656 calls) Parallel routines fft_scatter : 243.45s CPU 242.67s WALL ( 623962 calls) PWSCF : 16m43.40s CPU 17m 6.96s WALL This run was terminated on: 4:38:41 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=