Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12:42:38 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 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 91 91 25 3290 3290 477 Max 92 92 26 3293 3293 479 Sum 6595 6595 1817 237019 237019 34411 bravais-lattice index = 14 lattice parameter (alat) = 16.5666 a.u. unit-cell volume = 2451.4413 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 90.00 number of Kohn-Sham states= 108 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)= 16.566580 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.709347 celldm(5)= -0.625311 celldm(6)= 0.334658 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.334658 0.942340 0.000000 ) a(3) = ( -0.625311 -0.530681 0.572157 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.355135 0.763509 ) b(2) = ( 0.000000 1.061188 0.984262 ) b(3) = ( 0.000000 0.000000 1.747771 ) 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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) Se 6.00 78.96000 Se( 1.00) Cs 9.00 132.90550 Cs( 1.00) 2 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.3495542), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.6991084), wk = 0.0250000 k( 4) = ( 0.0000000 0.2652971 0.2460654), wk = 0.0250000 k( 5) = ( 0.0000000 0.2652971 0.5956197), wk = 0.0250000 k( 6) = ( 0.0000000 0.2652971 0.9451739), wk = 0.0250000 k( 7) = ( 0.0000000 0.2652971 -0.4530430), wk = 0.0250000 k( 8) = ( 0.0000000 0.2652971 -0.1034888), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5305942 -0.4921309), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5305942 -0.1425766), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5305942 0.2069776), wk = 0.0250000 k( 12) = ( 0.2500000 -0.0887838 0.1908773), wk = 0.0250000 k( 13) = ( 0.2500000 -0.0887838 0.5404316), wk = 0.0250000 k( 14) = ( 0.2500000 -0.0887838 0.8899858), wk = 0.0250000 k( 15) = ( 0.2500000 -0.0887838 -0.5082311), wk = 0.0250000 k( 16) = ( 0.2500000 -0.0887838 -0.1586769), wk = 0.0250000 k( 17) = ( 0.2500000 0.1765133 0.4369428), wk = 0.0250000 k( 18) = ( 0.2500000 0.1765133 0.7864970), wk = 0.0250000 k( 19) = ( 0.2500000 0.1765133 1.1360512), wk = 0.0250000 k( 20) = ( 0.2500000 0.1765133 -0.2621657), wk = 0.0250000 k( 21) = ( 0.2500000 0.1765133 0.0873886), wk = 0.0250000 k( 22) = ( 0.2500000 -0.6193780 -0.3012535), wk = 0.0250000 k( 23) = ( 0.2500000 -0.6193780 0.0483007), wk = 0.0250000 k( 24) = ( 0.2500000 -0.6193780 0.3978549), wk = 0.0250000 k( 25) = ( 0.2500000 -0.6193780 -1.0003620), wk = 0.0250000 k( 26) = ( 0.2500000 -0.6193780 -0.6508077), wk = 0.0250000 k( 27) = ( 0.2500000 -0.3540809 -0.0551881), wk = 0.0250000 k( 28) = ( 0.2500000 -0.3540809 0.2943661), wk = 0.0250000 k( 29) = ( 0.2500000 -0.3540809 0.6439204), wk = 0.0250000 k( 30) = ( 0.2500000 -0.3540809 -0.7542965), wk = 0.0250000 k( 31) = ( 0.2500000 -0.3540809 -0.4047423), wk = 0.0250000 k( 32) = ( -0.5000000 0.1775675 -0.3817547), wk = 0.0125000 k( 33) = ( -0.5000000 0.1775675 -0.0322005), wk = 0.0250000 k( 34) = ( -0.5000000 0.1775675 0.3173538), wk = 0.0250000 k( 35) = ( -0.5000000 0.4428646 -0.1356893), wk = 0.0250000 k( 36) = ( -0.5000000 0.4428646 0.2138650), wk = 0.0250000 k( 37) = ( -0.5000000 0.4428646 0.5634192), wk = 0.0250000 k( 38) = ( -0.5000000 0.4428646 -0.8347977), wk = 0.0250000 k( 39) = ( -0.5000000 0.4428646 -0.4852435), wk = 0.0250000 k( 40) = ( -0.5000000 -0.3530267 -0.8738856), wk = 0.0125000 k( 41) = ( -0.5000000 -0.3530267 -0.5243313), wk = 0.0250000 k( 42) = ( -0.5000000 -0.3530267 -0.1747771), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 12) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 -0.0000000 0.2000000), wk = 0.0250000 k( 14) = ( 0.2500000 -0.0000000 0.4000000), wk = 0.0250000 k( 15) = ( 0.2500000 -0.0000000 -0.4000000), wk = 0.0250000 k( 16) = ( 0.2500000 -0.0000000 -0.2000000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0250000 k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0250000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0250000 k( 30) = ( 0.2500000 -0.2500000 -0.4000000), wk = 0.0250000 k( 31) = ( 0.2500000 -0.2500000 -0.2000000), wk = 0.0250000 k( 32) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0125000 k( 33) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 34) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 35) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0250000 k( 38) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0250000 k( 39) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 42) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 237019 G-vectors FFT dimensions: ( 96, 96, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.39 Mb ( 846, 108) NL pseudopotentials 2.40 Mb ( 423, 372) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.03 Mb ( 3293) G-vector shells 0.02 Mb ( 3101) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.58 Mb ( 846, 432) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 1.23 Mb ( 372, 2, 108) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 89.84590, renormalised to 90.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 16.9 secs per-process dynamical memory: 172.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 total cpu time spent up to now is 79.9 secs total energy = -650.59827509 Ry Harris-Foulkes estimate = -651.45626480 Ry estimated scf accuracy < 1.13306289 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-03, avg # of iterations = 4.7 total cpu time spent up to now is 147.0 secs total energy = -648.89796984 Ry Harris-Foulkes estimate = -652.09478142 Ry estimated scf accuracy < 16.73665035 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-03, avg # of iterations = 5.6 total cpu time spent up to now is 210.7 secs total energy = -649.86745415 Ry Harris-Foulkes estimate = -651.73435484 Ry estimated scf accuracy < 16.26963688 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-03, avg # of iterations = 4.7 total cpu time spent up to now is 269.0 secs total energy = -651.07915526 Ry Harris-Foulkes estimate = -651.11390968 Ry estimated scf accuracy < 0.11468679 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-04, avg # of iterations = 2.8 total cpu time spent up to now is 318.3 secs total energy = -651.08465506 Ry Harris-Foulkes estimate = -651.08953790 Ry estimated scf accuracy < 0.02751521 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-05, avg # of iterations = 1.9 total cpu time spent up to now is 360.3 secs total energy = -651.08301084 Ry Harris-Foulkes estimate = -651.08654776 Ry estimated scf accuracy < 0.01505325 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-05, avg # of iterations = 3.5 total cpu time spent up to now is 409.5 secs total energy = -651.08444277 Ry Harris-Foulkes estimate = -651.08481495 Ry estimated scf accuracy < 0.00316613 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-06, avg # of iterations = 5.5 total cpu time spent up to now is 461.8 secs total energy = -651.08458750 Ry Harris-Foulkes estimate = -651.08481752 Ry estimated scf accuracy < 0.00151531 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-06, avg # of iterations = 1.1 total cpu time spent up to now is 503.6 secs total energy = -651.08469020 Ry Harris-Foulkes estimate = -651.08474932 Ry estimated scf accuracy < 0.00039740 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-07, avg # of iterations = 2.7 total cpu time spent up to now is 547.9 secs total energy = -651.08472413 Ry Harris-Foulkes estimate = -651.08472627 Ry estimated scf accuracy < 0.00003205 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-08, avg # of iterations = 3.0 total cpu time spent up to now is 596.7 secs total energy = -651.08472760 Ry Harris-Foulkes estimate = -651.08472958 Ry estimated scf accuracy < 0.00001519 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-08, avg # of iterations = 1.5 total cpu time spent up to now is 638.1 secs total energy = -651.08472867 Ry Harris-Foulkes estimate = -651.08472908 Ry estimated scf accuracy < 0.00000315 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-09, avg # of iterations = 3.0 total cpu time spent up to now is 687.9 secs total energy = -651.08472923 Ry Harris-Foulkes estimate = -651.08472927 Ry estimated scf accuracy < 0.00000013 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-10, avg # of iterations = 4.0 total cpu time spent up to now is 753.4 secs total energy = -651.08472931 Ry Harris-Foulkes estimate = -651.08472932 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-11, avg # of iterations = 1.9 total cpu time spent up to now is 795.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 29679 PWs) bands (ev): -72.0704 -72.0704 -72.0691 -72.0691 -41.8552 -41.8552 -41.8502 -41.8502 -40.6795 -40.6795 -40.6683 -40.6683 -40.6255 -40.6255 -40.6239 -40.6239 -15.0235 -15.0235 -14.9647 -14.9647 -14.9068 -14.9068 -14.8958 -14.8958 -6.4682 -6.4682 -6.2176 -6.2176 -6.2119 -6.2119 -6.1634 -6.1634 -3.9076 -3.9076 -3.8744 -3.8744 -3.8068 -3.8068 -3.5708 -3.5708 -2.6554 -2.6554 -2.6402 -2.6402 -2.4973 -2.4973 -2.3220 -2.3220 -2.2468 -2.2468 -2.2464 -2.2464 -2.1389 -2.1389 -2.0429 -2.0429 2.1864 2.1864 2.5655 2.5655 3.1767 3.1767 3.4051 3.4051 3.5271 3.5271 3.6609 3.6609 3.6787 3.6787 3.7272 3.7272 3.7822 3.7822 3.7887 3.7887 4.1200 4.1200 4.4618 4.4618 5.7435 5.7435 5.8965 5.8965 5.9139 5.9139 6.3723 6.3723 6.4052 6.4052 6.6500 6.6500 6.6541 6.6541 6.8612 6.8612 6.9951 6.9951 7.1757 7.1757 7.5521 7.5521 8.8187 8.8187 8.9239 8.9239 8.9986 9.0330 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 0.9973 0.9973 0.9708 0.9708 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3496 ( 29659 PWs) bands (ev): -72.0695 -72.0695 -72.0694 -72.0694 -41.8547 -41.8547 -41.8507 -41.8507 -40.6784 -40.6784 -40.6694 -40.6694 -40.6253 -40.6253 -40.6241 -40.6241 -15.0075 -15.0075 -14.9632 -14.9632 -14.9123 -14.9123 -14.9070 -14.9070 -6.4822 -6.4822 -6.2663 -6.2663 -6.2094 -6.2094 -6.1896 -6.1896 -3.8645 -3.8645 -3.8491 -3.8491 -3.7733 -3.7733 -3.5981 -3.5981 -2.6389 -2.6389 -2.5670 -2.5670 -2.4215 -2.4215 -2.3458 -2.3458 -2.3023 -2.3023 -2.1761 -2.1761 -2.1288 -2.1288 -2.0386 -2.0386 2.2116 2.2116 2.5035 2.5035 3.1826 3.1826 3.3207 3.3207 3.5040 3.5040 3.5566 3.5566 3.6246 3.6246 3.6781 3.6781 3.7290 3.7290 3.8812 3.8812 3.9624 3.9624 4.3280 4.3280 5.7232 5.7232 5.8787 5.8787 6.0399 6.0399 6.3539 6.3539 6.4155 6.4155 6.6054 6.6054 6.7136 6.7136 6.8952 6.8952 6.9353 6.9353 7.0270 7.0270 8.3153 8.3153 8.5587 8.5587 8.8882 8.8882 9.0874 9.0876 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 0.9993 0.9993 0.9398 0.9398 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6991 ( 29598 PWs) bands (ev): -72.0686 -72.0686 -72.0682 -72.0682 -41.8534 -41.8534 -41.8519 -41.8519 -40.6756 -40.6756 -40.6721 -40.6721 -40.6249 -40.6249 -40.6244 -40.6244 -14.9700 -14.9700 -14.9536 -14.9536 -14.9332 -14.9332 -14.9319 -14.9319 -6.4666 -6.4666 -6.3732 -6.3732 -6.2301 -6.2301 -6.2221 -6.2221 -3.7932 -3.7932 -3.7690 -3.7690 -3.7222 -3.7222 -3.6612 -3.6612 -2.5341 -2.5341 -2.4417 -2.4417 -2.3885 -2.3885 -2.3665 -2.3665 -2.2506 -2.2506 -2.1632 -2.1632 -2.1119 -2.1119 -2.0978 -2.0978 2.2857 2.2857 2.3537 2.3537 3.1582 3.1582 3.2211 3.2211 3.3523 3.3523 3.4238 3.4238 3.5773 3.5773 3.6091 3.6091 3.7272 3.7272 3.8087 3.8087 3.9782 3.9782 4.0926 4.0926 5.7554 5.7554 5.8340 5.8340 6.2915 6.2915 6.3952 6.3952 6.4127 6.4127 6.4890 6.4890 6.7727 6.7727 6.8379 6.8379 6.8504 6.8504 6.9340 6.9340 8.5613 8.5613 8.8948 8.8948 8.9689 8.9690 9.2683 9.2683 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 0.9858 0.9858 0.9503 0.9503 0.0655 0.0655 0.0000 0.0000 0.0000 0.0000 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 0.2653 0.2461 ( 29657 PWs) bands (ev): -72.0694 -72.0694 -72.0693 -72.0693 -41.8544 -41.8544 -41.8509 -41.8509 -40.6778 -40.6778 -40.6699 -40.6699 -40.6253 -40.6253 -40.6242 -40.6242 -15.0038 -15.0038 -14.9568 -14.9568 -14.9166 -14.9166 -14.9127 -14.9127 -6.4555 -6.4555 -6.2848 -6.2848 -6.2227 -6.2227 -6.1839 -6.1839 -3.8492 -3.8492 -3.8376 -3.8376 -3.8031 -3.8031 -3.6116 -3.6116 -2.6499 -2.6499 -2.5481 -2.5481 -2.4310 -2.4310 -2.3455 -2.3455 -2.3067 -2.3067 -2.1846 -2.1846 -2.1378 -2.1378 -2.0387 -2.0387 2.3353 2.3353 2.5471 2.5471 3.2192 3.2192 3.3230 3.3230 3.4978 3.4978 3.5257 3.5257 3.5716 3.5716 3.6556 3.6556 3.8171 3.8171 3.8704 3.8704 4.0676 4.0676 4.2606 4.2606 5.7480 5.7480 5.8463 5.8463 6.0920 6.0920 6.3351 6.3351 6.4425 6.4425 6.5834 6.5834 6.7522 6.7522 6.9060 6.9060 6.9301 6.9301 7.0117 7.0117 8.2961 8.2961 8.4564 8.4564 8.7588 8.7588 9.0088 9.0088 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 0.9998 0.9998 0.6826 0.6826 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 k = 0.0000 0.2653 0.5956 ( 29638 PWs) bands (ev): -72.0691 -72.0691 -72.0689 -72.0689 -41.8531 -41.8531 -41.8523 -41.8523 -40.6747 -40.6747 -40.6730 -40.6730 -40.6248 -40.6248 -40.6246 -40.6246 -14.9673 -14.9673 -14.9443 -14.9443 -14.9421 -14.9421 -14.9353 -14.9353 -6.4144 -6.4144 -6.3958 -6.3958 -6.2295 -6.2295 -6.2164 -6.2164 -3.8117 -3.8117 -3.7806 -3.7806 -3.7341 -3.7341 -3.6827 -3.6827 -2.5808 -2.5808 -2.4772 -2.4772 -2.4060 -2.4060 -2.3485 -2.3485 -2.2231 -2.2231 -2.1790 -2.1790 -2.1132 -2.1132 -2.1057 -2.1057 2.4271 2.4271 2.4571 2.4571 3.1823 3.1823 3.2258 3.2258 3.3613 3.3613 3.4248 3.4248 3.5848 3.5848 3.6413 3.6413 3.8451 3.8451 3.8911 3.8911 3.9860 3.9860 4.0208 4.0208 5.7745 5.7745 5.7929 5.7929 6.3276 6.3276 6.3736 6.3736 6.4460 6.4460 6.4567 6.4567 6.8154 6.8154 6.8531 6.8531 6.9040 6.9040 6.9198 6.9198 8.4435 8.4435 8.8360 8.8361 8.9295 8.9295 9.0677 9.0677 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 0.9999 0.9999 0.9971 0.9971 0.6232 0.6232 0.4302 0.4302 0.0000 0.0000 0.0000 0.0000 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 0.2653 0.9452 ( 29624 PWs) bands (ev): -72.0691 -72.0691 -72.0685 -72.0685 -41.8538 -41.8538 -41.8515 -41.8515 -40.6764 -40.6764 -40.6713 -40.6713 -40.6250 -40.6250 -40.6243 -40.6243 -14.9720 -14.9720 -14.9649 -14.9649 -14.9288 -14.9288 -14.9232 -14.9232 -6.5014 -6.5014 -6.3285 -6.3285 -6.2336 -6.2336 -6.2086 -6.2086 -3.8190 -3.8190 -3.7875 -3.7875 -3.6962 -3.6962 -3.6527 -3.6527 -2.5185 -2.5185 -2.4870 -2.4870 -2.4152 -2.4152 -2.3287 -2.3287 -2.2590 -2.2590 -2.1868 -2.1868 -2.1100 -2.1100 -2.0867 -2.0867 2.2594 2.2594 2.3596 2.3596 3.1723 3.1723 3.2325 3.2325 3.3666 3.3666 3.4652 3.4652 3.5571 3.5571 3.5972 3.5972 3.6678 3.6678 3.8095 3.8095 3.9893 3.9893 4.1733 4.1733 5.7261 5.7261 5.8582 5.8582 6.2388 6.2388 6.3739 6.3739 6.4329 6.4329 6.5067 6.5067 6.7566 6.7566 6.8078 6.8078 6.8773 6.8773 6.9325 6.9325 8.6192 8.6192 8.8462 8.8462 8.9935 8.9935 9.1549 9.1549 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 0.9970 0.9970 0.8130 0.8130 0.0188 0.0188 0.0000 0.0000 0.0000 0.0000 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 0.2653-0.4530 ( 29604 PWs) bands (ev): -72.0689 -72.0689 -72.0682 -72.0682 -41.8549 -41.8549 -41.8504 -41.8504 -40.6788 -40.6788 -40.6689 -40.6689 -40.6254 -40.6254 -40.6240 -40.6240 -15.0005 -15.0005 -14.9782 -14.9782 -14.9072 -14.9072 -14.9041 -14.9041 -6.5395 -6.5395 -6.2368 -6.2368 -6.2087 -6.2087 -6.1791 -6.1791 -3.8793 -3.8793 -3.8628 -3.8628 -3.6961 -3.6961 -3.6027 -3.6027 -2.6046 -2.6046 -2.5791 -2.5791 -2.4091 -2.4091 -2.3349 -2.3349 -2.2743 -2.2743 -2.1778 -2.1778 -2.1209 -2.1209 -2.0563 -2.0563 2.0810 2.0810 2.4880 2.4880 3.1122 3.1122 3.2457 3.2457 3.4858 3.4858 3.5337 3.5337 3.5976 3.5976 3.6270 3.6270 3.7209 3.7209 3.7853 3.7853 3.9536 3.9536 4.4208 4.4208 5.6803 5.6803 5.9054 5.9054 5.9947 5.9947 6.3503 6.3503 6.3996 6.3996 6.6046 6.6046 6.6787 6.6787 6.7886 6.7886 6.9442 6.9442 7.0974 7.0974 8.7018 8.7018 8.9248 8.9248 8.9480 8.9480 9.1273 9.1273 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 0.9995 0.9995 0.9804 0.9804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2653-0.1035 ( 29628 PWs) bands (ev): -72.0694 -72.0694 -72.0684 -72.0684 -41.8552 -41.8552 -41.8502 -41.8502 -40.6794 -40.6794 -40.6683 -40.6683 -40.6255 -40.6255 -40.6239 -40.6239 -15.0169 -15.0169 -14.9705 -14.9705 -14.9056 -14.9056 -14.8976 -14.8976 -6.5061 -6.5061 -6.2195 -6.2195 -6.1938 -6.1938 -6.1708 -6.1708 -3.9030 -3.9030 -3.8813 -3.8813 -3.7589 -3.7589 -3.5766 -3.5766 -2.6434 -2.6434 -2.6173 -2.6173 -2.4666 -2.4666 -2.3192 -2.3192 -2.2749 -2.2749 -2.2171 -2.2171 -2.1360 -2.1360 -2.0460 -2.0460 2.1279 2.1279 2.5789 2.5789 3.1249 3.1249 3.3584 3.3584 3.5163 3.5163 3.5959 3.5959 3.6464 3.6464 3.6949 3.6949 3.7689 3.7689 3.8313 3.8313 3.9684 3.9684 4.4945 4.4945 5.7124 5.7124 5.9087 5.9087 5.9127 5.9127 6.3559 6.3559 6.3981 6.3981 6.6334 6.6334 6.6564 6.6564 6.8205 6.8205 6.9523 6.9523 7.1641 7.1641 8.1004 8.1004 8.7449 8.7450 8.8406 8.8406 9.0846 9.0846 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 0.9992 0.9992 0.9824 0.9824 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5306-0.4921 ( 29624 PWs) bands (ev): -72.0688 -72.0688 -72.0688 -72.0688 -41.8527 -41.8527 -41.8527 -41.8527 -40.6739 -40.6739 -40.6739 -40.6739 -40.6247 -40.6247 -40.6247 -40.6247 -14.9576 -14.9576 -14.9576 -14.9576 -14.9370 -14.9370 -14.9370 -14.9370 -6.3964 -6.3964 -6.3963 -6.3963 -6.2184 -6.2184 -6.2184 -6.2184 -3.8145 -3.8145 -3.8145 -3.8145 -3.7114 -3.7114 -3.7114 -3.7114 -2.5584 -2.5584 -2.5584 -2.5584 -2.3792 -2.3792 -2.3792 -2.3792 -2.1913 -2.1913 -2.1913 -2.1913 -2.1142 -2.1142 -2.1142 -2.1142 2.5199 2.5199 2.5199 2.5199 3.2064 3.2064 3.2065 3.2065 3.4016 3.4016 3.4016 3.4016 3.6124 3.6124 3.6125 3.6125 3.9432 3.9432 3.9432 3.9432 3.9915 3.9915 3.9916 3.9916 5.7781 5.7781 5.7783 5.7783 6.3734 6.3734 6.3735 6.3735 6.4310 6.4310 6.4311 6.4311 6.8490 6.8490 6.8492 6.8492 6.9331 6.9331 6.9333 6.9333 8.7015 8.7015 8.7015 8.7015 8.8096 8.8096 8.8096 8.8096 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 0.9971 0.9971 0.9971 0.9971 0.8326 0.8326 0.8318 0.8318 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5306-0.1426 ( 29627 PWs) bands (ev): -72.0691 -72.0691 -72.0687 -72.0687 -41.8541 -41.8541 -41.8512 -41.8512 -40.6771 -40.6771 -40.6706 -40.6706 -40.6252 -40.6252 -40.6242 -40.6242 -14.9898 -14.9898 -14.9596 -14.9596 -14.9223 -14.9223 -14.9178 -14.9178 -6.4863 -6.4863 -6.2991 -6.2991 -6.2145 -6.2145 -6.2013 -6.2013 -3.8457 -3.8457 -3.8152 -3.8152 -3.7514 -3.7514 -3.6262 -3.6262 -2.5931 -2.5931 -2.5166 -2.5166 -2.4243 -2.4243 -2.3368 -2.3368 -2.3000 -2.3000 -2.1775 -2.1775 -2.1280 -2.1280 -2.0620 -2.0620 2.3128 2.3128 2.4911 2.4911 3.1991 3.1991 3.2713 3.2713 3.4227 3.4227 3.5240 3.5240 3.5799 3.5799 3.6232 3.6232 3.7302 3.7302 3.8819 3.8819 3.9613 3.9613 4.2482 4.2482 5.7337 5.7337 5.8484 5.8484 6.1678 6.1678 6.3700 6.3700 6.4170 6.4170 6.5363 6.5363 6.7598 6.7598 6.8528 6.8528 6.9287 6.9287 6.9615 6.9615 8.6055 8.6055 8.6459 8.6459 8.8402 8.8402 8.9448 8.9448 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 0.9977 0.9977 0.9334 0.9334 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5306 0.2070 ( 29601 PWs) bands (ev): -72.0687 -72.0687 -72.0682 -72.0682 -41.8551 -41.8551 -41.8503 -41.8503 -40.6791 -40.6791 -40.6685 -40.6685 -40.6254 -40.6254 -40.6239 -40.6239 -15.0010 -15.0010 -14.9833 -14.9833 -14.9043 -14.9043 -14.9016 -14.9016 -6.5516 -6.5516 -6.2198 -6.2198 -6.2027 -6.2027 -6.1692 -6.1692 -3.8920 -3.8920 -3.8770 -3.8770 -3.6808 -3.6808 -3.6021 -3.6021 -2.6152 -2.6152 -2.5953 -2.5953 -2.3976 -2.3976 -2.3395 -2.3395 -2.2731 -2.2731 -2.1751 -2.1751 -2.1331 -2.1331 -2.0670 -2.0670 2.0634 2.0634 2.5481 2.5481 3.0653 3.0653 3.2669 3.2669 3.4614 3.4614 3.5202 3.5202 3.5867 3.5867 3.6416 3.6416 3.7228 3.7228 3.7940 3.7940 3.9619 3.9619 4.4861 4.4861 5.6711 5.6711 5.9069 5.9069 5.9477 5.9477 6.3315 6.3315 6.3995 6.3995 6.6088 6.6088 6.6631 6.6631 6.7582 6.7582 6.9502 6.9502 7.1439 7.1439 8.6816 8.6816 8.8501 8.8502 8.9969 8.9969 9.1729 9.1729 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 0.9999 0.9999 0.9806 0.9806 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0888 0.1909 ( 29599 PWs) bands (ev): -72.0691 -72.0691 -72.0678 -72.0678 -41.8552 -41.8552 -41.8501 -41.8501 -40.6794 -40.6794 -40.6682 -40.6682 -40.6255 -40.6255 -40.6239 -40.6239 -15.0153 -15.0153 -14.9735 -14.9735 -14.9045 -14.9045 -14.8973 -14.8973 -6.5185 -6.5185 -6.2176 -6.2176 -6.1887 -6.1887 -6.1720 -6.1720 -3.9027 -3.9027 -3.8855 -3.8855 -3.7427 -3.7427 -3.5780 -3.5780 -2.6376 -2.6376 -2.6156 -2.6156 -2.4655 -2.4655 -2.3158 -2.3158 -2.2652 -2.2652 -2.2138 -2.2138 -2.1370 -2.1370 -2.0466 -2.0466 2.0943 2.0943 2.5876 2.5876 3.0920 3.0920 3.3404 3.3404 3.5152 3.5152 3.5744 3.5744 3.6307 3.6307 3.6945 3.6945 3.7820 3.7820 3.8237 3.8237 3.9346 3.9346 4.5080 4.5080 5.7021 5.7021 5.9002 5.9002 5.9162 5.9162 6.3518 6.3518 6.3997 6.3997 6.6342 6.6342 6.6526 6.6526 6.8080 6.8080 6.9446 6.9446 7.1854 7.1854 8.2311 8.2311 8.7815 8.7815 8.8813 8.8813 9.1943 9.1943 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 0.9994 0.9994 0.9804 0.9804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0888 0.5404 ( 29624 PWs) bands (ev): -72.0694 -72.0694 -72.0683 -72.0683 -41.8547 -41.8547 -41.8506 -41.8506 -40.6784 -40.6784 -40.6693 -40.6693 -40.6253 -40.6253 -40.6241 -40.6241 -14.9932 -14.9932 -14.9777 -14.9777 -14.9106 -14.9106 -14.9082 -14.9082 -6.5381 -6.5381 -6.2524 -6.2524 -6.2205 -6.2205 -6.1845 -6.1845 -3.8663 -3.8663 -3.8453 -3.8453 -3.6858 -3.6858 -3.6153 -3.6153 -2.5863 -2.5863 -2.5572 -2.5572 -2.3863 -2.3863 -2.3424 -2.3424 -2.2800 -2.2800 -2.1813 -2.1813 -2.1057 -2.1057 -2.0645 -2.0645 2.1080 2.1080 2.4308 2.4308 3.1403 3.1403 3.2228 3.2228 3.4690 3.4690 3.5319 3.5319 3.5822 3.5822 3.6070 3.6070 3.6859 3.6859 3.7815 3.7815 3.9688 3.9688 4.3628 4.3628 5.6835 5.6835 5.9004 5.9004 6.0497 6.0497 6.3532 6.3532 6.4056 6.4056 6.5860 6.5860 6.6928 6.6928 6.7843 6.7843 6.9476 6.9476 7.0396 7.0396 8.6945 8.6945 8.8891 8.8891 9.0511 9.0511 9.1249 9.1249 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 0.9993 0.9993 0.9699 0.9699 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 k = 0.2500-0.0888 0.8900 ( 29615 PWs) bands (ev): -72.0692 -72.0692 -72.0682 -72.0682 -41.8534 -41.8534 -41.8519 -41.8519 -40.6756 -40.6756 -40.6721 -40.6721 -40.6249 -40.6249 -40.6245 -40.6245 -14.9660 -14.9660 -14.9571 -14.9571 -14.9373 -14.9373 -14.9283 -14.9283 -6.4792 -6.4792 -6.3548 -6.3548 -6.2331 -6.2331 -6.2156 -6.2156 -3.8100 -3.8100 -3.7667 -3.7667 -3.7127 -3.7127 -3.6656 -3.6656 -2.5138 -2.5138 -2.4644 -2.4644 -2.4334 -2.4334 -2.3347 -2.3347 -2.2349 -2.2349 -2.1761 -2.1761 -2.1256 -2.1256 -2.0973 -2.0973 2.3173 2.3173 2.3752 2.3752 3.1805 3.1805 3.2316 3.2316 3.3407 3.3407 3.4193 3.4193 3.5710 3.5710 3.6034 3.6034 3.7085 3.7085 3.8221 3.8221 3.9900 3.9900 4.1167 4.1167 5.7460 5.7460 5.8357 5.8357 6.2975 6.2975 6.3874 6.3874 6.4336 6.4336 6.4734 6.4734 6.7823 6.7823 6.8268 6.8268 6.8541 6.8541 6.9127 6.9127 8.5527 8.5527 8.9157 8.9157 9.0063 9.0063 9.1497 9.1498 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 0.9919 0.9919 0.8043 0.8043 0.1810 0.1810 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0888-0.5082 ( 29648 PWs) bands (ev): -72.0693 -72.0693 -72.0692 -72.0692 -41.8534 -41.8534 -41.8519 -41.8519 -40.6756 -40.6756 -40.6721 -40.6721 -40.6250 -40.6250 -40.6245 -40.6245 -14.9775 -14.9775 -14.9461 -14.9461 -14.9363 -14.9363 -14.9293 -14.9293 -6.4268 -6.4268 -6.3667 -6.3667 -6.2289 -6.2289 -6.2096 -6.2096 -3.8187 -3.8187 -3.7945 -3.7945 -3.7582 -3.7582 -3.6644 -3.6644 -2.6066 -2.6066 -2.4773 -2.4773 -2.4275 -2.4275 -2.3377 -2.3377 -2.2508 -2.2508 -2.1842 -2.1842 -2.1106 -2.1106 -2.0835 -2.0835 2.4295 2.4295 2.4848 2.4848 3.1969 3.1969 3.2361 3.2361 3.3897 3.3897 3.4458 3.4458 3.5787 3.5787 3.6501 3.6501 3.8527 3.8527 3.9346 3.9346 3.9693 3.9693 4.0571 4.0571 5.7632 5.7632 5.8044 5.8044 6.2736 6.2736 6.3554 6.3554 6.4539 6.4539 6.4934 6.4934 6.8123 6.8123 6.8688 6.8688 6.9179 6.9179 6.9438 6.9438 8.4026 8.4026 8.7810 8.7810 8.8767 8.8767 8.9073 8.9073 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 0.9992 0.9992 0.4817 0.4817 0.0483 0.0483 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0888-0.1587 ( 29644 PWs) bands (ev): -72.0693 -72.0693 -72.0690 -72.0690 -41.8547 -41.8547 -41.8506 -41.8506 -40.6784 -40.6784 -40.6693 -40.6693 -40.6253 -40.6253 -40.6241 -40.6241 -15.0099 -15.0099 -14.9603 -14.9603 -14.9129 -14.9129 -14.9071 -14.9071 -6.4666 -6.4666 -6.2614 -6.2614 -6.2170 -6.2170 -6.1777 -6.1777 -3.8665 -3.8665 -3.8533 -3.8533 -3.7971 -3.7971 -3.5975 -3.5975 -2.6531 -2.6531 -2.5765 -2.5765 -2.4301 -2.4301 -2.3565 -2.3565 -2.3011 -2.3011 -2.1881 -2.1881 -2.1434 -2.1434 -2.0373 -2.0373 2.2817 2.2817 2.5543 2.5543 3.2091 3.2091 3.3473 3.3473 3.5163 3.5163 3.5601 3.5601 3.6044 3.6044 3.6615 3.6615 3.7828 3.7828 3.8557 3.8557 4.0681 4.0681 4.3361 4.3361 5.7433 5.7433 5.8681 5.8681 6.0334 6.0334 6.3450 6.3450 6.4252 6.4252 6.6039 6.6039 6.7234 6.7234 6.8901 6.8901 6.9497 6.9497 7.0312 7.0312 8.1624 8.1624 8.5425 8.5425 8.7683 8.7683 9.0068 9.0068 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 0.9996 0.9996 0.8843 0.8843 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1765 0.4369 ( 29621 PWs) bands (ev): -72.0690 -72.0690 -72.0685 -72.0685 -41.8544 -41.8544 -41.8509 -41.8509 -40.6778 -40.6778 -40.6699 -40.6699 -40.6252 -40.6252 -40.6241 -40.6241 -14.9949 -14.9949 -14.9658 -14.9658 -14.9161 -14.9161 -14.9129 -14.9129 -6.5071 -6.5071 -6.2739 -6.2739 -6.2116 -6.2116 -6.1942 -6.1942 -3.8569 -3.8569 -3.8353 -3.8353 -3.7329 -3.7329 -3.6131 -3.6131 -2.5954 -2.5954 -2.5440 -2.5440 -2.3945 -2.3945 -2.3425 -2.3425 -2.3165 -2.3165 -2.1774 -2.1774 -2.1275 -2.1275 -2.0590 -2.0590 2.2386 2.2386 2.4797 2.4797 3.1810 3.1810 3.2809 3.2809 3.4424 3.4424 3.5636 3.5636 3.5828 3.5828 3.6271 3.6271 3.6892 3.6892 3.8495 3.8495 3.9565 3.9565 4.3165 4.3165 5.7174 5.7174 5.8709 5.8709 6.1044 6.1044 6.3691 6.3691 6.4005 6.4005 6.5603 6.5603 6.7273 6.7273 6.8288 6.8288 6.9498 6.9498 6.9862 6.9862 8.6281 8.6281 8.7095 8.7095 8.8614 8.8614 8.9011 8.9012 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 0.9979 0.9979 0.9792 0.9792 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 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 0.1765 0.7865 ( 29617 PWs) bands (ev): -72.0690 -72.0690 -72.0684 -72.0684 -41.8531 -41.8531 -41.8523 -41.8523 -40.6747 -40.6747 -40.6730 -40.6730 -40.6248 -40.6248 -40.6246 -40.6246 -14.9585 -14.9585 -14.9505 -14.9505 -14.9428 -14.9428 -14.9367 -14.9367 -6.4520 -6.4520 -6.3959 -6.3959 -6.2365 -6.2365 -6.2275 -6.2275 -3.7719 -3.7719 -3.7399 -3.7399 -3.7254 -3.7254 -3.6858 -3.6858 -2.4671 -2.4671 -2.4446 -2.4446 -2.4079 -2.4079 -2.3775 -2.3775 -2.2007 -2.2007 -2.1676 -2.1676 -2.1396 -2.1396 -2.1243 -2.1243 2.3217 2.3217 2.3462 2.3462 3.1776 3.1776 3.2075 3.2075 3.3282 3.3282 3.3693 3.3693 3.5846 3.5846 3.5948 3.5948 3.7936 3.7936 3.8653 3.8653 3.8882 3.8882 3.9686 3.9686 5.7726 5.7726 5.8173 5.8173 6.3477 6.3477 6.4007 6.4007 6.4217 6.4217 6.4428 6.4428 6.7853 6.7853 6.8168 6.8168 6.8399 6.8399 6.8992 6.8992 8.7671 8.7671 8.8495 8.8495 9.1543 9.1543 9.1998 9.1998 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 0.9996 0.9996 0.9788 0.9788 0.9084 0.9084 0.6764 0.6764 0.0000 0.0000 0.0000 0.0000 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 0.1765 1.1361 ( 29629 PWs) bands (ev): -72.0690 -72.0690 -72.0688 -72.0688 -41.8538 -41.8538 -41.8515 -41.8515 -40.6764 -40.6764 -40.6713 -40.6713 -40.6251 -40.6251 -40.6243 -40.6243 -14.9769 -14.9769 -14.9601 -14.9601 -14.9286 -14.9286 -14.9234 -14.9234 -6.4896 -6.4896 -6.3316 -6.3316 -6.2311 -6.2311 -6.2112 -6.2112 -3.8182 -3.8182 -3.7806 -3.7806 -3.7244 -3.7244 -3.6462 -3.6462 -2.5368 -2.5368 -2.4836 -2.4836 -2.4024 -2.4024 -2.3390 -2.3390 -2.2707 -2.2707 -2.1840 -2.1840 -2.1133 -2.1133 -2.0838 -2.0838 2.2826 2.2826 2.3880 2.3880 3.1761 3.1761 3.2347 3.2347 3.3870 3.3870 3.4761 3.4761 3.5770 3.5770 3.6064 3.6064 3.7086 3.7086 3.8457 3.8457 3.9198 3.9198 4.1349 4.1349 5.7319 5.7319 5.8510 5.8510 6.2340 6.2340 6.3873 6.3873 6.4166 6.4166 6.5124 6.5124 6.7554 6.7554 6.8167 6.8167 6.8897 6.8897 6.9453 6.9453 8.6944 8.6944 8.7711 8.7711 8.9882 8.9882 9.0662 9.0662 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 0.9920 0.9920 0.9351 0.9351 0.0124 0.0124 0.0000 0.0000 0.0000 0.0000 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 0.1765-0.2622 ( 29619 PWs) bands (ev): -72.0691 -72.0691 -72.0683 -72.0683 -41.8549 -41.8549 -41.8504 -41.8504 -40.6788 -40.6788 -40.6689 -40.6689 -40.6254 -40.6254 -40.6240 -40.6240 -15.0092 -15.0092 -14.9687 -14.9687 -14.9091 -14.9091 -14.9035 -14.9035 -6.5106 -6.5106 -6.2309 -6.2309 -6.1953 -6.1953 -6.1748 -6.1748 -3.8927 -3.8927 -3.8721 -3.8721 -3.7475 -3.7475 -3.5883 -3.5883 -2.6385 -2.6385 -2.5962 -2.5962 -2.4034 -2.4034 -2.3588 -2.3588 -2.3147 -2.3147 -2.1968 -2.1968 -2.1427 -2.1427 -2.0537 -2.0537 2.2025 2.2025 2.5791 2.5791 3.1674 3.1674 3.3295 3.3295 3.4736 3.4736 3.5790 3.5790 3.6082 3.6082 3.6710 3.6710 3.7159 3.7159 3.8754 3.8754 4.0127 4.0127 4.4794 4.4794 5.7212 5.7212 5.8883 5.8883 5.9768 5.9768 6.3533 6.3533 6.3907 6.3907 6.5883 6.5883 6.6911 6.6911 6.8371 6.8371 6.9440 6.9440 7.0725 7.0725 8.4390 8.4390 8.5482 8.5482 8.6513 8.6513 8.9548 8.9548 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 0.9993 0.9993 0.9898 0.9898 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1765 0.0874 ( 29615 PWs) bands (ev): -72.0692 -72.0692 -72.0681 -72.0681 -41.8552 -41.8552 -41.8502 -41.8502 -40.6794 -40.6794 -40.6683 -40.6683 -40.6255 -40.6255 -40.6239 -40.6239 -15.0170 -15.0170 -14.9698 -14.9698 -14.9064 -14.9064 -14.8977 -14.8977 -6.5093 -6.5093 -6.2062 -6.2062 -6.1894 -6.1894 -6.1610 -6.1610 -3.9226 -3.9226 -3.8821 -3.8821 -3.7576 -3.7576 -3.5740 -3.5740 -2.6646 -2.6646 -2.6217 -2.6217 -2.4266 -2.4266 -2.3370 -2.3370 -2.3078 -2.3078 -2.2420 -2.2420 -2.1389 -2.1389 -2.0584 -2.0584 2.1816 2.1816 2.6206 2.6206 3.1781 3.1781 3.3291 3.3291 3.5093 3.5093 3.5851 3.5851 3.6267 3.6267 3.6765 3.6765 3.7666 3.7666 3.8912 3.8912 4.0681 4.0681 4.5814 4.5814 5.7330 5.7330 5.8895 5.8895 5.9058 5.9058 6.3476 6.3476 6.3841 6.3841 6.6007 6.6007 6.6584 6.6584 6.8490 6.8490 6.9235 6.9235 7.1422 7.1422 8.1430 8.1430 8.4074 8.4074 8.5907 8.5907 9.1479 9.1480 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 0.9996 0.9996 0.9936 0.9936 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.6194-0.3013 ( 29629 PWs) bands (ev): -72.0690 -72.0690 -72.0688 -72.0688 -41.8527 -41.8527 -41.8527 -41.8527 -40.6739 -40.6739 -40.6739 -40.6739 -40.6247 -40.6247 -40.6247 -40.6247 -14.9569 -14.9569 -14.9521 -14.9521 -14.9420 -14.9420 -14.9378 -14.9378 -6.4251 -6.4251 -6.3983 -6.3983 -6.2304 -6.2304 -6.2201 -6.2201 -3.8072 -3.8072 -3.7641 -3.7641 -3.7202 -3.7202 -3.6928 -3.6928 -2.5517 -2.5517 -2.4764 -2.4764 -2.4003 -2.4003 -2.3519 -2.3519 -2.2063 -2.2063 -2.1726 -2.1726 -2.1302 -2.1302 -2.1116 -2.1116 2.4060 2.4060 2.4291 2.4291 3.1785 3.1785 3.2220 3.2220 3.3426 3.3426 3.4044 3.4044 3.5868 3.5868 3.6283 3.6283 3.8120 3.8120 3.8533 3.8533 3.9960 3.9960 4.0268 4.0268 5.7778 5.7778 5.7919 5.7919 6.3749 6.3749 6.3857 6.3857 6.4154 6.4154 6.4434 6.4434 6.8167 6.8167 6.8355 6.8355 6.8877 6.8877 6.8989 6.8989 8.4761 8.4761 8.9163 8.9163 9.0311 9.0311 9.0671 9.0671 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 0.9968 0.9968 0.9929 0.9929 0.9402 0.9402 0.6673 0.6673 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.6194 0.0483 ( 29611 PWs) bands (ev): -72.0688 -72.0688 -72.0685 -72.0685 -41.8541 -41.8541 -41.8512 -41.8512 -40.6771 -40.6771 -40.6706 -40.6706 -40.6251 -40.6251 -40.6242 -40.6242 -14.9818 -14.9818 -14.9681 -14.9681 -14.9211 -14.9211 -14.9182 -14.9182 -6.5124 -6.5124 -6.3066 -6.3066 -6.2310 -6.2310 -6.2028 -6.2028 -3.8302 -3.8302 -3.8042 -3.8042 -3.6989 -3.6989 -3.6356 -3.6356 -2.5475 -2.5475 -2.5061 -2.5061 -2.3751 -2.3751 -2.3358 -2.3358 -2.2945 -2.2945 -2.1833 -2.1833 -2.0978 -2.0978 -2.0755 -2.0755 2.1976 2.1976 2.3635 2.3635 3.1607 3.1607 3.2213 3.2213 3.4211 3.4211 3.5229 3.5229 3.5610 3.5610 3.6091 3.6091 3.6484 3.6484 3.8071 3.8071 3.9547 3.9547 4.2130 4.2130 5.7122 5.7122 5.8767 5.8767 6.1751 6.1751 6.3695 6.3695 6.4189 6.4189 6.5440 6.5440 6.7354 6.7354 6.7957 6.7957 6.9187 6.9187 6.9631 6.9631 8.7275 8.7275 8.7889 8.7889 8.9846 8.9846 9.2097 9.2099 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 0.9978 0.9978 0.9241 0.9241 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.6194 0.3979 ( 29604 PWs) bands (ev): -72.0688 -72.0688 -72.0682 -72.0682 -41.8551 -41.8551 -41.8503 -41.8503 -40.6791 -40.6791 -40.6685 -40.6685 -40.6254 -40.6254 -40.6239 -40.6239 -14.9993 -14.9993 -14.9846 -14.9846 -14.9045 -14.9045 -14.9019 -14.9019 -6.5578 -6.5578 -6.2112 -6.2112 -6.1980 -6.1980 -6.1670 -6.1670 -3.9027 -3.9027 -3.8804 -3.8804 -3.6688 -3.6688 -3.6051 -3.6051 -2.6316 -2.6316 -2.5925 -2.5925 -2.3829 -2.3829 -2.3504 -2.3504 -2.2831 -2.2831 -2.1642 -2.1642 -2.1332 -2.1332 -2.0837 -2.0837 2.0787 2.0787 2.5665 2.5665 3.0467 3.0467 3.3071 3.3071 3.3985 3.3985 3.5008 3.5008 3.5830 3.5830 3.6392 3.6392 3.7262 3.7262 3.7861 3.7861 4.0626 4.0626 4.5442 4.5442 5.6737 5.6737 5.9019 5.9019 5.9390 5.9390 6.3312 6.3312 6.3872 6.3872 6.5965 6.5965 6.6626 6.6626 6.7915 6.7915 6.9091 6.9091 7.1359 7.1359 8.4734 8.4734 8.6156 8.6156 9.0817 9.0817 9.2407 9.2408 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 0.9999 0.9999 0.9921 0.9921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.6194-1.0004 ( 29605 PWs) bands (ev): -72.0686 -72.0686 -72.0684 -72.0684 -41.8550 -41.8550 -41.8503 -41.8503 -40.6791 -40.6791 -40.6685 -40.6685 -40.6254 -40.6254 -40.6239 -40.6239 -15.0080 -15.0080 -14.9752 -14.9752 -14.9064 -14.9064 -14.9010 -14.9010 -6.5389 -6.5389 -6.2057 -6.2057 -6.1776 -6.1776 -6.1679 -6.1679 -3.9199 -3.9199 -3.8865 -3.8865 -3.7124 -3.7124 -3.5846 -3.5846 -2.6563 -2.6563 -2.6055 -2.6055 -2.3860 -2.3860 -2.3472 -2.3472 -2.3268 -2.3268 -2.2053 -2.2053 -2.1450 -2.1450 -2.0735 -2.0735 2.1570 2.1570 2.6331 2.6331 3.1199 3.1199 3.3209 3.3209 3.4384 3.4384 3.5132 3.5132 3.5930 3.5930 3.6515 3.6515 3.7597 3.7597 3.8667 3.8667 4.1229 4.1229 4.6220 4.6220 5.7115 5.7115 5.8944 5.8944 5.9218 5.9218 6.3335 6.3335 6.3750 6.3750 6.5725 6.5725 6.6717 6.6717 6.8328 6.8328 6.9144 6.9144 7.1107 7.1107 8.2932 8.2932 8.4199 8.4199 8.7291 8.7291 9.1081 9.1082 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 0.9998 0.9998 0.9967 0.9967 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 k = 0.2500-0.6194-0.6508 ( 29620 PWs) bands (ev): -72.0689 -72.0689 -72.0686 -72.0686 -41.8541 -41.8541 -41.8512 -41.8512 -40.6771 -40.6771 -40.6706 -40.6706 -40.6252 -40.6252 -40.6242 -40.6242 -14.9888 -14.9888 -14.9602 -14.9602 -14.9237 -14.9237 -14.9172 -14.9172 -6.4938 -6.4938 -6.2821 -6.2821 -6.2017 -6.2017 -6.1956 -6.1956 -3.8674 -3.8674 -3.8318 -3.8318 -3.7456 -3.7456 -3.6258 -3.6258 -2.6053 -2.6053 -2.5186 -2.5186 -2.4680 -2.4680 -2.3505 -2.3505 -2.2729 -2.2729 -2.1735 -2.1735 -2.1482 -2.1482 -2.0630 -2.0630 2.3382 2.3382 2.5886 2.5886 3.1916 3.1916 3.2560 3.2560 3.4198 3.4198 3.5133 3.5133 3.5732 3.5732 3.6426 3.6426 3.6802 3.6802 3.9139 3.9139 4.0823 4.0823 4.3634 4.3634 5.7422 5.7422 5.8305 5.8305 6.1741 6.1741 6.3698 6.3698 6.4239 6.4239 6.5057 6.5057 6.7871 6.7871 6.8857 6.8857 6.9069 6.9069 6.9600 6.9600 8.4490 8.4490 8.6208 8.6208 8.6610 8.6610 9.0320 9.0327 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 0.9978 0.9978 0.8936 0.8936 0.0202 0.0202 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3541-0.0552 ( 29658 PWs) bands (ev): -72.0696 -72.0696 -72.0692 -72.0692 -41.8544 -41.8544 -41.8509 -41.8509 -40.6778 -40.6778 -40.6699 -40.6699 -40.6253 -40.6253 -40.6242 -40.6242 -14.9994 -14.9994 -14.9618 -14.9618 -14.9158 -14.9158 -14.9126 -14.9126 -6.4846 -6.4846 -6.2894 -6.2894 -6.2106 -6.2106 -6.2021 -6.2021 -3.8501 -3.8501 -3.8284 -3.8284 -3.7591 -3.7591 -3.6113 -3.6113 -2.6210 -2.6210 -2.5356 -2.5356 -2.3910 -2.3910 -2.3462 -2.3462 -2.3169 -2.3169 -2.1712 -2.1712 -2.1156 -2.1156 -2.0462 -2.0462 2.2262 2.2262 2.4602 2.4602 3.1872 3.1872 3.2743 3.2743 3.4742 3.4742 3.5531 3.5531 3.5933 3.5933 3.6601 3.6601 3.7231 3.7231 3.8832 3.8832 3.9298 3.9298 4.2664 4.2664 5.7223 5.7223 5.8671 5.8671 6.1007 6.1007 6.3550 6.3550 6.4152 6.4152 6.5832 6.5832 6.7350 6.7350 6.8901 6.8901 6.9226 6.9226 6.9907 6.9907 8.5082 8.5082 8.6001 8.6001 8.8702 8.8702 9.1157 9.1157 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 0.9992 0.9992 0.9411 0.9411 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 k = 0.2500-0.3541 0.2944 ( 29588 PWs) bands (ev): -72.0690 -72.0690 -72.0677 -72.0677 -41.8551 -41.8551 -41.8502 -41.8502 -40.6794 -40.6794 -40.6683 -40.6683 -40.6254 -40.6254 -40.6239 -40.6239 -15.0032 -15.0032 -14.9848 -14.9848 -14.9023 -14.9023 -14.9000 -14.9000 -6.5552 -6.5552 -6.2173 -6.2173 -6.1929 -6.1929 -6.1690 -6.1690 -3.8974 -3.8974 -3.8859 -3.8859 -3.6775 -3.6775 -3.6009 -3.6009 -2.6228 -2.6228 -2.6017 -2.6017 -2.4294 -2.4294 -2.3305 -2.3305 -2.2460 -2.2460 -2.1721 -2.1721 -2.1292 -2.1292 -2.0612 -2.0612 2.0194 2.0194 2.5807 2.5807 3.0087 3.0087 3.2663 3.2663 3.4401 3.4401 3.5212 3.5212 3.5899 3.5899 3.6375 3.6375 3.7154 3.7154 3.8119 3.8119 4.0124 4.0124 4.5241 4.5241 5.6689 5.6689 5.9110 5.9110 5.9226 5.9226 6.3469 6.3469 6.3856 6.3856 6.6186 6.6186 6.6561 6.6561 6.8199 6.8199 6.8846 6.8846 7.1831 7.1831 8.6515 8.6516 8.8642 8.8642 9.0222 9.0222 9.2115 9.2115 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 0.9996 0.9996 0.9929 0.9929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3541 0.6439 ( 29598 PWs) bands (ev): -72.0687 -72.0687 -72.0681 -72.0681 -41.8549 -41.8549 -41.8504 -41.8504 -40.6788 -40.6788 -40.6689 -40.6689 -40.6254 -40.6254 -40.6240 -40.6240 -14.9934 -14.9934 -14.9847 -14.9847 -14.9064 -14.9064 -14.9055 -14.9055 -6.5569 -6.5569 -6.2191 -6.2191 -6.2064 -6.2064 -6.1716 -6.1716 -3.8925 -3.8925 -3.8736 -3.8736 -3.6591 -3.6591 -3.6161 -3.6161 -2.6205 -2.6205 -2.5782 -2.5782 -2.3872 -2.3872 -2.3536 -2.3536 -2.2741 -2.2741 -2.1662 -2.1662 -2.1187 -2.1187 -2.0891 -2.0891 2.1011 2.1011 2.5129 2.5129 3.0828 3.0828 3.2956 3.2956 3.3908 3.3908 3.4775 3.4775 3.5967 3.5967 3.6094 3.6094 3.7266 3.7266 3.7580 3.7580 4.1080 4.1080 4.5160 4.5160 5.6774 5.6774 5.9004 5.9004 5.9871 5.9871 6.3387 6.3387 6.3871 6.3871 6.5831 6.5831 6.6770 6.6770 6.8331 6.8331 6.8731 6.8731 7.0883 7.0883 8.4591 8.4591 8.5680 8.5680 9.0844 9.0844 9.1277 9.1278 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 0.9998 0.9998 0.9921 0.9921 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 k = 0.2500-0.3541-0.7543 ( 29623 PWs) bands (ev): -72.0690 -72.0690 -72.0686 -72.0686 -41.8538 -41.8538 -41.8515 -41.8515 -40.6764 -40.6764 -40.6713 -40.6713 -40.6251 -40.6251 -40.6243 -40.6243 -14.9777 -14.9777 -14.9587 -14.9587 -14.9318 -14.9318 -14.9212 -14.9212 -6.4921 -6.4921 -6.3047 -6.3047 -6.2135 -6.2135 -6.2013 -6.2013 -3.8600 -3.8600 -3.8044 -3.8044 -3.7295 -3.7295 -3.6433 -3.6433 -2.5870 -2.5870 -2.4938 -2.4938 -2.4596 -2.4596 -2.3491 -2.3491 -2.2409 -2.2409 -2.1804 -2.1804 -2.1322 -2.1322 -2.0770 -2.0770 2.3464 2.3464 2.5253 2.5253 3.1860 3.1860 3.2573 3.2573 3.3652 3.3652 3.4770 3.4770 3.5839 3.5839 3.6188 3.6188 3.6883 3.6883 3.8649 3.8649 4.0961 4.0961 4.3037 4.3037 5.7381 5.7381 5.8260 5.8260 6.2447 6.2447 6.3962 6.3962 6.4142 6.4142 6.4770 6.4770 6.8066 6.8066 6.8782 6.8782 6.8984 6.8984 6.9101 6.9101 8.3912 8.3912 8.7330 8.7330 8.7454 8.7454 9.0782 9.0783 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 0.9847 0.9847 0.9450 0.9450 0.1453 0.1453 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3541-0.4047 ( 29649 PWs) bands (ev): -72.0696 -72.0696 -72.0689 -72.0689 -41.8531 -41.8531 -41.8523 -41.8523 -40.6747 -40.6747 -40.6730 -40.6730 -40.6248 -40.6248 -40.6246 -40.6246 -14.9705 -14.9705 -14.9440 -14.9440 -14.9391 -14.9391 -14.9356 -14.9356 -6.3983 -6.3983 -6.3890 -6.3890 -6.2335 -6.2335 -6.2063 -6.2063 -3.8396 -3.8396 -3.7892 -3.7892 -3.7375 -3.7375 -3.6882 -3.6882 -2.6282 -2.6282 -2.4827 -2.4827 -2.4172 -2.4172 -2.3407 -2.3407 -2.2273 -2.2273 -2.1865 -2.1865 -2.1022 -2.1022 -2.0988 -2.0988 2.4717 2.4717 2.5270 2.5270 3.1866 3.1866 3.2290 3.2290 3.3461 3.3461 3.4502 3.4502 3.5780 3.5780 3.6772 3.6772 3.8738 3.8738 3.9128 3.9128 4.0444 4.0444 4.0721 4.0721 5.7741 5.7741 5.7825 5.7825 6.3139 6.3139 6.3525 6.3525 6.4584 6.4584 6.4671 6.4671 6.8460 6.8460 6.8824 6.8824 6.9212 6.9212 6.9421 6.9421 8.3478 8.3478 8.7401 8.7401 8.7753 8.7753 8.9009 8.9009 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 0.9994 0.9994 0.3999 0.3999 0.2603 0.2603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1776-0.3818 ( 29616 PWs) bands (ev): -72.0690 -72.0690 -72.0685 -72.0685 -41.8552 -41.8552 -41.8502 -41.8502 -40.6794 -40.6794 -40.6683 -40.6683 -40.6255 -40.6255 -40.6239 -40.6239 -15.0001 -15.0001 -14.9890 -14.9890 -14.9013 -14.9013 -14.9000 -14.9000 -6.5607 -6.5607 -6.2150 -6.2150 -6.1936 -6.1936 -6.1628 -6.1628 -3.8961 -3.8961 -3.8905 -3.8905 -3.6650 -3.6650 -3.6063 -3.6063 -2.6162 -2.6162 -2.6119 -2.6119 -2.3975 -2.3975 -2.3428 -2.3428 -2.2587 -2.2587 -2.1612 -2.1612 -2.1435 -2.1435 -2.0719 -2.0719 2.0254 2.0254 2.6092 2.6092 2.9981 2.9981 3.2647 3.2647 3.4504 3.4504 3.5024 3.5024 3.5794 3.5794 3.6544 3.6544 3.7006 3.7006 3.8192 3.8192 3.9653 3.9653 4.5273 4.5273 5.6645 5.6645 5.9065 5.9065 5.9069 5.9069 6.3215 6.3215 6.3983 6.3983 6.6217 6.6217 6.6463 6.6464 6.7387 6.7387 6.9471 6.9471 7.1928 7.1928 8.7372 8.7372 8.9058 8.9058 9.0825 9.0825 9.1727 9.1727 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 0.9999 0.9999 0.9822 0.9822 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1776-0.0322 ( 29621 PWs) bands (ev): -72.0691 -72.0691 -72.0685 -72.0685 -41.8547 -41.8547 -41.8506 -41.8506 -40.6784 -40.6784 -40.6693 -40.6693 -40.6253 -40.6253 -40.6241 -40.6241 -14.9985 -14.9985 -14.9721 -14.9721 -14.9112 -14.9112 -14.9081 -14.9081 -6.5254 -6.5254 -6.2506 -6.2506 -6.2096 -6.2096 -6.1853 -6.1853 -3.8704 -3.8704 -3.8518 -3.8518 -3.7141 -3.7141 -3.6048 -3.6048 -2.6000 -2.6000 -2.5671 -2.5671 -2.3827 -2.3827 -2.3463 -2.3463 -2.3115 -2.3115 -2.1783 -2.1783 -2.1275 -2.1275 -2.0599 -2.0599 2.1687 2.1687 2.4842 2.4842 3.1530 3.1530 3.2787 3.2787 3.4586 3.4586 3.5564 3.5564 3.5981 3.5981 3.6366 3.6366 3.6861 3.6861 3.8141 3.8141 3.9562 3.9562 4.3815 4.3815 5.6990 5.6990 5.8898 5.8898 6.0437 6.0437 6.3571 6.3571 6.3974 6.3974 6.5790 6.5790 6.6997 6.6997 6.8012 6.8012 6.9552 6.9552 7.0342 7.0342 8.6355 8.6355 8.7783 8.7783 8.8649 8.8649 8.9822 8.9822 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 0.9991 0.9991 0.9833 0.9833 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 k =-0.5000 0.1776 0.3174 ( 29640 PWs) bands (ev): -72.0691 -72.0691 -72.0691 -72.0691 -41.8534 -41.8534 -41.8519 -41.8519 -40.6756 -40.6756 -40.6721 -40.6721 -40.6249 -40.6249 -40.6245 -40.6245 -14.9756 -14.9756 -14.9477 -14.9477 -14.9388 -14.9388 -14.9272 -14.9272 -6.4414 -6.4414 -6.3495 -6.3495 -6.2206 -6.2206 -6.2108 -6.2108 -3.8297 -3.8297 -3.7928 -3.7928 -3.7596 -3.7596 -3.6641 -3.6641 -2.5845 -2.5845 -2.5130 -2.5130 -2.4291 -2.4291 -2.3479 -2.3479 -2.2387 -2.2387 -2.1795 -2.1795 -2.1259 -2.1259 -2.0836 -2.0836 2.4458 2.4458 2.5256 2.5256 3.2061 3.2061 3.2315 3.2315 3.3928 3.3928 3.4429 3.4429 3.6001 3.6001 3.6189 3.6189 3.8390 3.8390 3.9308 3.9308 3.9732 3.9732 4.1107 4.1107 5.7591 5.7591 5.8042 5.8042 6.2840 6.2840 6.3740 6.3740 6.4415 6.4415 6.4774 6.4774 6.8182 6.8182 6.8627 6.8627 6.9117 6.9117 6.9477 6.9477 8.5642 8.5642 8.6567 8.6567 8.8266 8.8266 9.0619 9.0619 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 0.9970 0.9970 0.6982 0.6982 0.1411 0.1411 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4429-0.1357 ( 29617 PWs) bands (ev): -72.0690 -72.0690 -72.0684 -72.0684 -41.8544 -41.8544 -41.8509 -41.8509 -40.6778 -40.6778 -40.6699 -40.6699 -40.6252 -40.6252 -40.6241 -40.6241 -14.9854 -14.9854 -14.9757 -14.9757 -14.9154 -14.9154 -14.9128 -14.9128 -6.5313 -6.5313 -6.2747 -6.2747 -6.2282 -6.2282 -6.1918 -6.1918 -3.8502 -3.8502 -3.8268 -3.8268 -3.6812 -3.6812 -3.6285 -3.6285 -2.5630 -2.5630 -2.5346 -2.5346 -2.3790 -2.3790 -2.3390 -2.3390 -2.2839 -2.2839 -2.1869 -2.1869 -2.0967 -2.0967 -2.0729 -2.0729 2.1491 2.1491 2.3860 2.3860 3.1562 3.1562 3.2182 3.2182 3.4433 3.4433 3.5301 3.5301 3.5595 3.5595 3.6113 3.6113 3.6436 3.6436 3.7877 3.7877 3.9799 3.9799 4.2993 4.2993 5.6933 5.6933 5.8917 5.8917 6.1123 6.1123 6.3572 6.3572 6.4154 6.4154 6.5641 6.5641 6.7119 6.7119 6.7861 6.7861 6.9441 6.9441 6.9855 6.9855 8.6992 8.6992 8.8273 8.8273 9.0199 9.0199 9.1516 9.1516 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 0.9991 0.9991 0.9400 0.9400 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 k =-0.5000 0.4429 0.2139 ( 29627 PWs) bands (ev): -72.0691 -72.0691 -72.0687 -72.0687 -41.8530 -41.8530 -41.8523 -41.8523 -40.6747 -40.6747 -40.6730 -40.6730 -40.6248 -40.6248 -40.6246 -40.6246 -14.9645 -14.9645 -14.9449 -14.9449 -14.9428 -14.9428 -14.9365 -14.9365 -6.4303 -6.4303 -6.3995 -6.3995 -6.2301 -6.2301 -6.2235 -6.2235 -3.7937 -3.7937 -3.7620 -3.7620 -3.7324 -3.7324 -3.6794 -3.6794 -2.5455 -2.5455 -2.4517 -2.4517 -2.4024 -2.4024 -2.3579 -2.3579 -2.2205 -2.2205 -2.1708 -2.1708 -2.1201 -2.1201 -2.1123 -2.1123 2.3674 2.3674 2.4017 2.4017 3.1728 3.1728 3.2218 3.2218 3.3454 3.3454 3.4071 3.4071 3.5870 3.5870 3.6207 3.6207 3.8091 3.8091 3.8448 3.8448 3.9629 3.9629 4.0162 4.0162 5.7759 5.7759 5.8025 5.8025 6.3364 6.3364 6.3873 6.3873 6.4328 6.4328 6.4510 6.4510 6.7957 6.7957 6.8372 6.8372 6.8792 6.8792 6.9089 6.9089 8.5045 8.5045 8.8807 8.8807 9.0411 9.0411 9.1813 9.1815 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 0.9998 0.9998 0.9920 0.9920 0.8141 0.8141 0.5351 0.5351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4429 0.5634 ( 29631 PWs) bands (ev): -72.0690 -72.0690 -72.0689 -72.0689 -41.8538 -41.8538 -41.8515 -41.8515 -40.6764 -40.6764 -40.6713 -40.6713 -40.6251 -40.6251 -40.6243 -40.6243 -14.9805 -14.9805 -14.9560 -14.9560 -14.9317 -14.9317 -14.9214 -14.9214 -6.4804 -6.4804 -6.3082 -6.3082 -6.2097 -6.2097 -6.2044 -6.2044 -3.8574 -3.8574 -3.8032 -3.8032 -3.7481 -3.7481 -3.6429 -3.6429 -2.5904 -2.5904 -2.5037 -2.5037 -2.4590 -2.4590 -2.3510 -2.3510 -2.2502 -2.2502 -2.1759 -2.1759 -2.1373 -2.1373 -2.0728 -2.0728 2.3756 2.3756 2.5541 2.5541 3.1899 3.1899 3.2525 3.2525 3.3834 3.3834 3.4814 3.4814 3.5800 3.5800 3.6412 3.6412 3.7100 3.7100 3.9003 3.9003 4.0570 4.0570 4.2776 4.2776 5.7454 5.7454 5.8196 5.8196 6.2388 6.2388 6.3847 6.3847 6.4247 6.4247 6.4841 6.4841 6.8071 6.8071 6.8789 6.8789 6.8961 6.8961 6.9405 6.9405 8.4621 8.4621 8.6576 8.6576 8.7853 8.7853 9.0120 9.0120 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 0.9934 0.9934 0.8879 0.8879 0.0917 0.0917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4429-0.8348 ( 29617 PWs) bands (ev): -72.0690 -72.0690 -72.0684 -72.0684 -41.8549 -41.8549 -41.8504 -41.8504 -40.6788 -40.6788 -40.6689 -40.6689 -40.6254 -40.6254 -40.6240 -40.6240 -15.0058 -15.0058 -14.9717 -14.9717 -14.9086 -14.9086 -14.9045 -14.9045 -6.5288 -6.5288 -6.2184 -6.2184 -6.1824 -6.1824 -6.1718 -6.1718 -3.9060 -3.9060 -3.8828 -3.8828 -3.7237 -3.7237 -3.5894 -3.5894 -2.6451 -2.6451 -2.5965 -2.5965 -2.4023 -2.4023 -2.3488 -2.3488 -2.3258 -2.3258 -2.1971 -2.1971 -2.1515 -2.1515 -2.0660 -2.0660 2.1990 2.1990 2.6257 2.6257 3.1651 3.1651 3.2897 3.2897 3.4585 3.4585 3.5214 3.5214 3.5945 3.5945 3.6501 3.6501 3.7140 3.7140 3.8970 3.8970 4.1239 4.1239 4.5783 4.5783 5.7233 5.7233 5.8811 5.8811 5.9703 5.9703 6.3474 6.3474 6.3780 6.3780 6.5598 6.5598 6.6940 6.6940 6.8543 6.8543 6.9204 6.9204 7.0612 7.0612 8.3320 8.3320 8.4236 8.4236 8.7433 8.7433 8.9364 8.9364 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 0.9996 0.9996 0.9959 0.9959 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4429-0.4852 ( 29580 PWs) bands (ev): -72.0685 -72.0685 -72.0677 -72.0677 -41.8551 -41.8551 -41.8502 -41.8502 -40.6793 -40.6793 -40.6683 -40.6683 -40.6254 -40.6254 -40.6239 -40.6239 -15.0039 -15.0039 -14.9834 -14.9834 -14.9037 -14.9037 -14.8996 -14.8996 -6.5577 -6.5577 -6.2040 -6.2040 -6.1847 -6.1847 -6.1639 -6.1639 -3.9166 -3.9166 -3.8872 -3.8872 -3.6772 -3.6772 -3.5955 -3.5955 -2.6487 -2.6487 -2.6022 -2.6022 -2.3834 -2.3834 -2.3484 -2.3484 -2.2921 -2.2921 -2.1718 -2.1718 -2.1412 -2.1412 -2.0856 -2.0856 2.0819 2.0819 2.6226 2.6226 3.0208 3.0208 3.3394 3.3394 3.3883 3.3883 3.5021 3.5021 3.5795 3.5795 3.6610 3.6610 3.7394 3.7394 3.8035 3.8035 4.0852 4.0852 4.6013 4.6013 5.6805 5.6805 5.8955 5.8955 5.9098 5.9098 6.3267 6.3267 6.3829 6.3829 6.5980 6.5980 6.6560 6.6560 6.7939 6.7939 6.9037 6.9037 7.1632 7.1632 8.3865 8.3865 8.5255 8.5255 8.9957 8.9958 9.3489 9.3490 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 0.9999 0.9999 0.9942 0.9942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3530-0.8739 ( 29632 PWs) bands (ev): -72.0689 -72.0689 -72.0689 -72.0689 -41.8527 -41.8527 -41.8527 -41.8527 -40.6739 -40.6739 -40.6739 -40.6739 -40.6247 -40.6247 -40.6247 -40.6247 -14.9503 -14.9503 -14.9503 -14.9503 -14.9439 -14.9439 -14.9439 -14.9439 -6.4278 -6.4278 -6.4278 -6.4278 -6.2310 -6.2310 -6.2309 -6.2309 -3.7623 -3.7623 -3.7623 -3.7623 -3.6973 -3.6973 -3.6972 -3.6972 -2.4620 -2.4620 -2.4620 -2.4620 -2.3875 -2.3875 -2.3875 -2.3875 -2.1762 -2.1762 -2.1761 -2.1761 -2.1303 -2.1303 -2.1303 -2.1303 2.3213 2.3213 2.3213 2.3213 3.1871 3.1871 3.1872 3.1872 3.3336 3.3336 3.3337 3.3337 3.5881 3.5881 3.5882 3.5882 3.7641 3.7641 3.7644 3.7644 4.0214 4.0214 4.0215 4.0215 5.7943 5.7943 5.7945 5.7945 6.3964 6.3964 6.3966 6.3966 6.4092 6.4092 6.4095 6.4095 6.7939 6.7939 6.7940 6.7940 6.8752 6.8752 6.8754 6.8754 8.7069 8.7069 8.7069 8.7069 9.2111 9.2111 9.2111 9.2111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9845 0.9845 0.9842 0.9842 0.9611 0.9611 0.9603 0.9603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3530-0.5243 ( 29632 PWs) bands (ev): -72.0690 -72.0690 -72.0689 -72.0689 -41.8541 -41.8541 -41.8512 -41.8512 -40.6771 -40.6771 -40.6706 -40.6706 -40.6252 -40.6252 -40.6242 -40.6242 -14.9802 -14.9802 -14.9690 -14.9690 -14.9227 -14.9227 -14.9175 -14.9175 -6.5199 -6.5199 -6.2887 -6.2887 -6.2205 -6.2205 -6.1959 -6.1959 -3.8504 -3.8504 -3.8224 -3.8224 -3.6908 -3.6908 -3.6355 -3.6355 -2.5637 -2.5637 -2.5135 -2.5135 -2.4315 -2.4315 -2.3308 -2.3308 -2.2649 -2.2649 -2.1848 -2.1848 -2.1138 -2.1138 -2.0777 -2.0777 2.2458 2.2458 2.4224 2.4224 3.1780 3.1780 3.2716 3.2716 3.3656 3.3656 3.5017 3.5017 3.5384 3.5384 3.6120 3.6120 3.6559 3.6559 3.7965 3.7965 4.0802 4.0802 4.3203 4.3203 5.7113 5.7113 5.8639 5.8639 6.1780 6.1780 6.3689 6.3689 6.4186 6.4186 6.5195 6.5195 6.7521 6.7521 6.8449 6.8449 6.8917 6.8917 6.9279 6.9279 8.4787 8.4787 8.6717 8.6717 8.8969 8.8969 9.1290 9.1290 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 0.9979 0.9979 0.9256 0.9256 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3530-0.1748 ( 29603 PWs) bands (ev): -72.0686 -72.0686 -72.0683 -72.0683 -41.8550 -41.8550 -41.8503 -41.8503 -40.6791 -40.6791 -40.6685 -40.6685 -40.6254 -40.6254 -40.6239 -40.6239 -15.0069 -15.0069 -14.9761 -14.9761 -14.9064 -14.9064 -14.9014 -14.9014 -6.5445 -6.5445 -6.1994 -6.1994 -6.1713 -6.1713 -6.1656 -6.1656 -3.9278 -3.9278 -3.8914 -3.8914 -3.7054 -3.7054 -3.5846 -3.5846 -2.6639 -2.6639 -2.6070 -2.6070 -2.3944 -2.3944 -2.3456 -2.3456 -2.3194 -2.3194 -2.2083 -2.2083 -2.1522 -2.1522 -2.0791 -2.0791 2.1564 2.1564 2.6617 2.6617 3.1385 3.1385 3.2869 3.2869 3.4278 3.4278 3.5074 3.5074 3.5864 3.5864 3.6370 3.6370 3.7605 3.7605 3.8882 3.8882 4.1957 4.1957 4.6754 4.6754 5.7182 5.7182 5.8893 5.8893 5.9142 5.9142 6.3282 6.3282 6.3703 6.3703 6.5639 6.5639 6.6733 6.6733 6.8469 6.8469 6.9073 6.9073 7.0991 7.0991 8.2025 8.2025 8.3405 8.3405 8.8606 8.8606 9.0805 9.0805 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 0.9999 0.9999 0.9977 0.9977 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 the Fermi energy is 6.4529 ev ! total energy = -651.08472932 Ry Harris-Foulkes estimate = -651.08472932 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -476.31233115 Ry hartree contribution = 263.31748978 Ry xc contribution = -96.25347167 Ry ewald contribution = -341.83558584 Ry smearing contrib. (-TS) = -0.00083043 Ry convergence has been achieved in 15 iterations Writing output data file Cs2MnSe2.save init_run : 15.64s CPU 15.90s WALL ( 1 calls) electrons : 766.37s CPU 778.89s WALL ( 1 calls) Called by init_run: wfcinit : 14.86s CPU 15.05s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 655.33s CPU 667.12s WALL ( 15 calls) sum_band : 104.71s CPU 105.37s WALL ( 15 calls) v_of_rho : 0.28s CPU 0.27s WALL ( 16 calls) v_h : 0.03s CPU 0.02s WALL ( 16 calls) v_xc : 0.25s CPU 0.25s WALL ( 16 calls) newd : 6.18s CPU 6.18s WALL ( 16 calls) mix_rho : 0.15s CPU 0.16s WALL ( 15 calls) Called by c_bands: init_us_2 : 2.24s CPU 2.20s WALL ( 1302 calls) cegterg : 613.51s CPU 624.51s WALL ( 630 calls) Called by sum_band: sum_band:bec : 0.58s CPU 0.60s WALL ( 630 calls) addusdens : 0.17s CPU 0.17s WALL ( 15 calls) Called by *egterg: h_psi : 492.50s CPU 496.52s WALL ( 2822 calls) s_psi : 15.22s CPU 15.21s WALL ( 2822 calls) g_psi : 0.61s CPU 0.54s WALL ( 2150 calls) cdiaghg : 66.05s CPU 66.14s WALL ( 2780 calls) cegterg:over : 19.06s CPU 19.11s WALL ( 2150 calls) cegterg:upda : 16.75s CPU 16.80s WALL ( 2150 calls) cegterg:last : 5.90s CPU 5.95s WALL ( 630 calls) cdiaghg:chol : 2.92s CPU 2.83s WALL ( 2780 calls) cdiaghg:inve : 1.89s CPU 2.00s WALL ( 2780 calls) cdiaghg:para : 4.40s CPU 4.32s WALL ( 5560 calls) Called by h_psi: h_psi:vloc : 436.28s CPU 440.38s WALL ( 2822 calls) h_psi:vnl : 55.27s CPU 55.12s WALL ( 2822 calls) add_vuspsi : 29.86s CPU 30.01s WALL ( 2822 calls) General routines calbec : 34.87s CPU 34.51s WALL ( 3452 calls) fft : 0.40s CPU 0.41s WALL ( 300 calls) fftw : 504.33s CPU 508.73s WALL ( 830328 calls) Parallel routines fft_scatter : 230.33s CPU 233.24s WALL ( 830628 calls) PWSCF : 13m24.07s CPU 13m43.71s WALL This run was terminated on: 12:56:22 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=