Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:35: 7 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 16 3398 3398 496 Max 61 61 17 3403 3403 501 Sum 2169 2169 605 122421 122421 17949 bravais-lattice index = 14 lattice parameter (alat) = 6.7652 a.u. unit-cell volume = 1265.5806 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 88.00 number of Kohn-Sham states= 106 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)= 6.765219 celldm(2)= 1.864525 celldm(3)= 2.192179 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.864525 0.000000 ) a(3) = ( 0.000000 0.000000 2.192179 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.536330 -0.000000 ) b(3) = ( 0.000000 0.000000 0.456167 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) Zr 4.00 91.22400 Zr( 1.00) Si 4.00 28.08550 Si( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.9322626 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0960894 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.9322626 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0960894 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.9322626 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0960894 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.9322626 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0960894 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.1520557), wk = 0.0238095 k( 3) = ( 0.0000000 0.1340824 -0.0000000), wk = 0.0238095 k( 4) = ( 0.0000000 0.1340824 0.1520557), wk = 0.0476190 k( 5) = ( 0.0000000 -0.2681648 0.0000000), wk = 0.0119048 k( 6) = ( 0.0000000 -0.2681648 0.1520557), wk = 0.0238095 k( 7) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0238095 k( 8) = ( 0.1428571 -0.0000000 0.1520557), wk = 0.0476190 k( 9) = ( 0.1428571 0.1340824 -0.0000000), wk = 0.0476190 k( 10) = ( 0.1428571 0.1340824 0.1520557), wk = 0.0952381 k( 11) = ( 0.1428571 -0.2681648 0.0000000), wk = 0.0238095 k( 12) = ( 0.1428571 -0.2681648 0.1520557), wk = 0.0476190 k( 13) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0238095 k( 14) = ( 0.2857143 -0.0000000 0.1520557), wk = 0.0476190 k( 15) = ( 0.2857143 0.1340824 -0.0000000), wk = 0.0476190 k( 16) = ( 0.2857143 0.1340824 0.1520557), wk = 0.0952381 k( 17) = ( 0.2857143 -0.2681648 -0.0000000), wk = 0.0238095 k( 18) = ( 0.2857143 -0.2681648 0.1520557), wk = 0.0476190 k( 19) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0238095 k( 20) = ( 0.4285714 -0.0000000 0.1520557), wk = 0.0476190 k( 21) = ( 0.4285714 0.1340824 -0.0000000), wk = 0.0476190 k( 22) = ( 0.4285714 0.1340824 0.1520557), wk = 0.0952381 k( 23) = ( 0.4285714 -0.2681648 -0.0000000), wk = 0.0238095 k( 24) = ( 0.4285714 -0.2681648 0.1520557), wk = 0.0476190 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0238095 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0238095 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0476190 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0119048 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0238095 k( 7) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0238095 k( 8) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0476190 k( 9) = ( 0.1428571 0.2500000 -0.0000000), wk = 0.0476190 k( 10) = ( 0.1428571 0.2500000 0.3333333), wk = 0.0952381 k( 11) = ( 0.1428571 -0.5000000 0.0000000), wk = 0.0238095 k( 12) = ( 0.1428571 -0.5000000 0.3333333), wk = 0.0476190 k( 13) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0238095 k( 14) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0476190 k( 15) = ( 0.2857143 0.2500000 0.0000000), wk = 0.0476190 k( 16) = ( 0.2857143 0.2500000 0.3333333), wk = 0.0952381 k( 17) = ( 0.2857143 -0.5000000 0.0000000), wk = 0.0238095 k( 18) = ( 0.2857143 -0.5000000 0.3333333), wk = 0.0476190 k( 19) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0238095 k( 20) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0476190 k( 21) = ( 0.4285714 0.2500000 0.0000000), wk = 0.0476190 k( 22) = ( 0.4285714 0.2500000 0.3333333), wk = 0.0952381 k( 23) = ( 0.4285714 -0.5000000 0.0000000), wk = 0.0238095 k( 24) = ( 0.4285714 -0.5000000 0.3333333), wk = 0.0476190 Dense grid: 122421 G-vectors FFT dimensions: ( 40, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.38 Mb ( 854, 106) NL pseudopotentials 2.19 Mb ( 427, 336) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.03 Mb ( 3400) G-vector shells 0.01 Mb ( 1730) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.53 Mb ( 854, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 1.09 Mb ( 336, 2, 106) Arrays for rho mixing 1.05 Mb ( 8640, 8) Initial potential from superposition of free atoms starting charge 87.98347, renormalised to 88.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 8.6 secs per-process dynamical memory: 71.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 25.0 secs total energy = -759.35032172 Ry Harris-Foulkes estimate = -772.58664059 Ry estimated scf accuracy < 15.55625519 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.8 total cpu time spent up to now is 50.6 secs total energy = -760.00928983 Ry Harris-Foulkes estimate = -810.23054824 Ry estimated scf accuracy < 183.67904383 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 70.0 secs total energy = -770.24794646 Ry Harris-Foulkes estimate = -770.81584101 Ry estimated scf accuracy < 6.52289596 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.41E-03, avg # of iterations = 1.5 total cpu time spent up to now is 81.0 secs total energy = -770.11796177 Ry Harris-Foulkes estimate = -770.42730846 Ry estimated scf accuracy < 2.74330179 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-03, avg # of iterations = 3.9 total cpu time spent up to now is 93.9 secs total energy = -770.27651192 Ry Harris-Foulkes estimate = -770.36263843 Ry estimated scf accuracy < 0.40572262 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-04, avg # of iterations = 5.8 total cpu time spent up to now is 116.9 secs total energy = -770.42365908 Ry Harris-Foulkes estimate = -770.54070140 Ry estimated scf accuracy < 0.61842182 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-04, avg # of iterations = 2.4 total cpu time spent up to now is 128.9 secs total energy = -770.45574060 Ry Harris-Foulkes estimate = -770.47029937 Ry estimated scf accuracy < 0.02988805 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-05, avg # of iterations = 6.7 total cpu time spent up to now is 154.0 secs total energy = -770.42710329 Ry Harris-Foulkes estimate = -770.55280692 Ry estimated scf accuracy < 0.90259324 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-05, avg # of iterations = 5.3 total cpu time spent up to now is 176.3 secs total energy = -770.48092132 Ry Harris-Foulkes estimate = -770.48112589 Ry estimated scf accuracy < 0.00471747 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-06, avg # of iterations = 1.4 total cpu time spent up to now is 187.2 secs total energy = -770.48016477 Ry Harris-Foulkes estimate = -770.48101228 Ry estimated scf accuracy < 0.00464551 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-06, avg # of iterations = 1.6 total cpu time spent up to now is 198.3 secs total energy = -770.48045866 Ry Harris-Foulkes estimate = -770.48047963 Ry estimated scf accuracy < 0.00038658 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-07, avg # of iterations = 6.0 total cpu time spent up to now is 218.4 secs total energy = -770.48062263 Ry Harris-Foulkes estimate = -770.48063584 Ry estimated scf accuracy < 0.00007966 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-08, avg # of iterations = 1.3 total cpu time spent up to now is 229.2 secs total energy = -770.48062481 Ry Harris-Foulkes estimate = -770.48062658 Ry estimated scf accuracy < 0.00001601 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-08, avg # of iterations = 4.2 total cpu time spent up to now is 244.2 secs total energy = -770.48062794 Ry Harris-Foulkes estimate = -770.48062811 Ry estimated scf accuracy < 0.00000073 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.26E-10, avg # of iterations = 4.5 total cpu time spent up to now is 261.7 secs total energy = -770.48062824 Ry Harris-Foulkes estimate = -770.48062825 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-11, avg # of iterations = 6.0 total cpu time spent up to now is 283.8 secs total energy = -770.48062824 Ry Harris-Foulkes estimate = -770.48062828 Ry estimated scf accuracy < 0.00000019 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-11, avg # of iterations = 5.0 total cpu time spent up to now is 302.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15319 PWs) bands (ev): -59.1531 -59.1531 -59.1494 -59.1494 -59.0725 -59.0725 -59.0707 -59.0707 -31.2666 -31.2666 -31.2661 -31.2661 -31.1175 -31.1175 -31.1173 -31.1173 -30.3602 -30.3602 -30.3598 -30.3598 -30.1959 -30.1959 -30.1954 -30.1954 -30.1684 -30.1684 -30.1681 -30.1681 -30.0968 -30.0968 -30.0966 -30.0966 1.9219 1.9219 3.3603 3.3603 3.7993 3.7993 4.0356 4.0356 6.8782 6.8782 7.0994 7.0994 7.6144 7.6144 8.0074 8.0074 8.3433 8.3433 8.9944 8.9944 9.0315 9.0315 9.3842 9.3842 9.4719 9.4719 9.5021 9.5021 9.5078 9.5078 10.0717 10.0717 10.1313 10.1313 10.2587 10.2587 10.4794 10.4794 10.9073 10.9073 10.9194 10.9194 10.9690 10.9690 10.9850 10.9850 11.0923 11.0923 11.1556 11.1556 11.4937 11.4937 12.0890 12.0890 12.2454 12.2454 12.2942 12.2942 12.3877 12.3877 12.6371 12.6371 12.7111 12.7111 12.7956 12.7956 12.9445 12.9445 13.2306 13.2306 13.4316 13.4316 13.6102 13.6102 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 0.0455 0.0455 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1521 ( 15314 PWs) bands (ev): -59.1524 -59.1524 -59.1498 -59.1498 -59.0716 -59.0716 -59.0715 -59.0715 -31.2664 -31.2664 -31.2663 -31.2663 -31.1174 -31.1174 -31.1173 -31.1173 -30.3600 -30.3600 -30.3599 -30.3599 -30.1957 -30.1957 -30.1956 -30.1956 -30.1683 -30.1683 -30.1682 -30.1682 -30.0968 -30.0968 -30.0966 -30.0966 2.1707 2.1707 2.8101 2.8101 4.0060 4.0060 4.0508 4.0508 7.0674 7.0674 7.6019 7.6019 7.6656 7.6656 7.7881 7.7881 8.0312 8.0312 8.6752 8.6752 9.1649 9.1649 9.3257 9.3257 9.3971 9.3971 9.5479 9.5479 9.6649 9.6649 9.8127 9.8127 9.9478 9.9478 10.1159 10.1159 10.6674 10.6674 10.7374 10.7374 10.9377 10.9377 10.9809 10.9809 11.1030 11.1030 11.2860 11.2860 11.3010 11.3010 11.6303 11.6303 11.8275 11.8275 12.3753 12.3753 12.3887 12.3887 12.4916 12.4916 12.6294 12.6294 12.6940 12.6940 12.7803 12.7803 13.0334 13.0334 13.1508 13.1508 13.3770 13.3770 13.4405 13.4405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1341-0.0000 ( 15318 PWs) bands (ev): -59.1520 -59.1520 -59.1508 -59.1508 -59.0720 -59.0720 -59.0707 -59.0707 -31.2665 -31.2665 -31.2661 -31.2661 -31.1176 -31.1176 -31.1172 -31.1172 -30.3602 -30.3602 -30.3599 -30.3599 -30.1957 -30.1957 -30.1954 -30.1954 -30.1684 -30.1684 -30.1681 -30.1681 -30.0968 -30.0968 -30.0967 -30.0967 2.1355 2.1355 3.4583 3.4583 3.4815 3.4815 3.8643 3.8643 6.8889 6.8889 7.0216 7.0216 7.3266 7.3266 8.4312 8.4312 8.5828 8.5828 8.8442 8.8442 9.0503 9.0503 9.3936 9.3936 9.4302 9.4302 9.4893 9.4893 9.8328 9.8328 10.2066 10.2066 10.2556 10.2556 10.2707 10.2707 10.5282 10.5282 10.6269 10.6269 10.7682 10.7682 11.0014 11.0014 11.0131 11.0131 11.3792 11.3792 11.4120 11.4120 11.6322 11.6322 11.9560 11.9560 12.0213 12.0213 12.1597 12.1597 12.2068 12.2068 12.2280 12.2280 12.7215 12.7215 12.7958 12.7958 12.8836 12.8836 13.0762 13.0762 13.4447 13.4447 13.5087 13.5087 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 0.9988 0.9988 0.8731 0.8731 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 = 0.0000 0.1341 0.1521 ( 15318 PWs) bands (ev): -59.1527 -59.1527 -59.1508 -59.1508 -59.0717 -59.0717 -59.0708 -59.0708 -31.2664 -31.2664 -31.2662 -31.2662 -31.1175 -31.1175 -31.1174 -31.1174 -30.3601 -30.3601 -30.3599 -30.3599 -30.1956 -30.1956 -30.1954 -30.1954 -30.1684 -30.1684 -30.1683 -30.1683 -30.0968 -30.0968 -30.0967 -30.0967 2.3703 2.3703 2.9582 2.9582 3.6563 3.6563 3.8483 3.8483 7.1035 7.1035 7.2761 7.2761 7.3550 7.3550 7.9714 7.9714 8.5094 8.5094 8.8570 8.8570 9.2826 9.2826 9.3659 9.3659 9.4549 9.4549 9.6615 9.6615 9.7902 9.7902 9.8922 9.8922 10.0339 10.0339 10.1061 10.1061 10.5074 10.5074 10.7844 10.7844 10.8146 10.8146 11.0026 11.0026 11.1684 11.1684 11.1825 11.1825 11.3289 11.3289 11.6406 11.6406 11.8427 11.8427 12.3403 12.3403 12.4377 12.4377 12.4554 12.4554 12.4837 12.4837 12.5534 12.5534 12.7969 12.7969 12.9305 12.9305 13.0805 13.0805 13.2278 13.2278 13.2565 13.2565 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2682 0.0000 ( 15284 PWs) bands (ev): -59.1507 -59.1507 -59.1507 -59.1507 -59.0705 -59.0705 -59.0705 -59.0705 -31.2662 -31.2662 -31.2662 -31.2662 -31.1173 -31.1173 -31.1173 -31.1173 -30.3598 -30.3598 -30.3598 -30.3598 -30.1954 -30.1954 -30.1954 -30.1954 -30.1682 -30.1682 -30.1682 -30.1682 -30.0966 -30.0966 -30.0966 -30.0966 2.7236 2.7236 2.7236 2.7236 3.6795 3.6795 3.6795 3.6795 6.7284 6.7284 6.7284 6.7284 8.0396 8.0396 8.0396 8.0396 8.7756 8.7756 8.7756 8.7756 9.3387 9.3387 9.3387 9.3387 9.4412 9.4412 9.4412 9.4412 10.2014 10.2014 10.2014 10.2014 10.3663 10.3663 10.3663 10.3663 10.5997 10.5997 10.5997 10.5997 10.7629 10.7629 10.7629 10.7629 11.1359 11.1359 11.1359 11.1359 11.6837 11.6837 11.6837 11.6837 11.8247 11.8247 11.8247 11.8247 12.1499 12.1499 12.1499 12.1499 12.6183 12.6183 12.6183 12.6183 12.7182 12.7182 12.7182 12.7182 12.8677 12.8677 12.8677 12.8677 13.6072 13.6072 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 0.0005 0.0005 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 k = 0.0000-0.2682 0.1521 ( 15288 PWs) bands (ev): -59.1512 -59.1512 -59.1512 -59.1512 -59.0703 -59.0703 -59.0703 -59.0703 -31.2661 -31.2661 -31.2661 -31.2661 -31.1174 -31.1174 -31.1174 -31.1174 -30.3598 -30.3598 -30.3598 -30.3598 -30.1954 -30.1954 -30.1954 -30.1954 -30.1683 -30.1683 -30.1683 -30.1683 -30.0967 -30.0967 -30.0967 -30.0967 2.8989 2.8989 2.8989 2.8989 3.4260 3.4260 3.4260 3.4260 6.9929 6.9929 6.9929 6.9929 7.7335 7.7335 7.7335 7.7335 8.9092 8.9092 8.9092 8.9092 9.4567 9.4567 9.4567 9.4567 9.4768 9.4768 9.4768 9.4768 10.0426 10.0426 10.0426 10.0426 10.1592 10.1592 10.1592 10.1592 10.7168 10.7168 10.7168 10.7168 10.9111 10.9111 10.9111 10.9111 10.9357 10.9357 10.9357 10.9357 11.5085 11.5085 11.5085 11.5085 11.9512 11.9512 11.9512 11.9512 12.3934 12.3934 12.3934 12.3934 12.5227 12.5227 12.5227 12.5227 12.8042 12.8042 12.8042 12.8042 13.0987 13.0987 13.0987 13.0987 13.3453 13.3453 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 0.9992 0.9992 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.0000-0.0000 ( 15293 PWs) bands (ev): -59.1479 -59.1479 -59.1456 -59.1456 -59.0751 -59.0751 -59.0740 -59.0740 -31.2620 -31.2620 -31.2617 -31.2617 -31.1282 -31.1282 -31.1280 -31.1280 -30.3547 -30.3547 -30.3545 -30.3545 -30.2092 -30.2092 -30.2090 -30.2090 -30.1597 -30.1597 -30.1595 -30.1595 -30.0948 -30.0948 -30.0948 -30.0948 2.1730 2.1730 3.5509 3.5509 3.8701 3.8701 4.0555 4.0555 7.0418 7.0418 7.3137 7.3137 7.7133 7.7133 8.2188 8.2188 8.5522 8.5522 8.8547 8.8547 9.0378 9.0378 9.1298 9.1298 9.2882 9.2882 9.3390 9.3390 9.4154 9.4154 10.1162 10.1162 10.1893 10.1893 10.2566 10.2566 10.3557 10.3557 10.4630 10.4630 10.6465 10.6465 10.9895 10.9895 11.0106 11.0106 11.0226 11.0226 11.2967 11.2967 11.3836 11.3836 11.9195 11.9195 11.9591 11.9591 12.2739 12.2739 12.4580 12.4580 12.5431 12.5431 12.7377 12.7377 12.8513 12.8513 13.0253 13.0253 13.1906 13.1906 13.2115 13.2115 13.6329 13.6329 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 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.0000 0.1521 ( 15301 PWs) bands (ev): -59.1474 -59.1474 -59.1466 -59.1466 -59.0757 -59.0757 -59.0740 -59.0740 -31.2621 -31.2621 -31.2617 -31.2617 -31.1282 -31.1282 -31.1280 -31.1280 -30.3549 -30.3549 -30.3545 -30.3545 -30.2092 -30.2092 -30.2090 -30.2090 -30.1599 -30.1599 -30.1596 -30.1596 -30.0950 -30.0950 -30.0947 -30.0947 2.4099 2.4099 3.0166 3.0166 4.0634 4.0634 4.0807 4.0807 7.2874 7.2874 7.8005 7.8005 7.8227 7.8227 7.9034 7.9034 8.2221 8.2221 8.6410 8.6410 8.9336 8.9336 9.1460 9.1460 9.2902 9.2902 9.3338 9.3338 9.6402 9.6402 9.8484 9.8484 10.0575 10.0575 10.1663 10.1663 10.2431 10.2431 10.4662 10.4662 10.7313 10.7313 10.9523 10.9523 11.0734 11.0734 11.2237 11.2237 11.4011 11.4011 11.5491 11.5491 11.7723 11.7723 11.9965 11.9965 12.2083 12.2083 12.5360 12.5360 12.5674 12.5674 12.7317 12.7317 12.9248 12.9248 12.9322 12.9322 13.0041 13.0041 13.0735 13.0735 13.8211 13.8211 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 0.9772 0.9772 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.1341-0.0000 ( 15305 PWs) bands (ev): -59.1477 -59.1477 -59.1467 -59.1467 -59.0749 -59.0749 -59.0745 -59.0745 -31.2620 -31.2620 -31.2618 -31.2618 -31.1283 -31.1283 -31.1281 -31.1281 -30.3549 -30.3549 -30.3546 -30.3546 -30.2092 -30.2092 -30.2089 -30.2089 -30.1599 -30.1599 -30.1596 -30.1596 -30.0949 -30.0949 -30.0947 -30.0947 2.3724 2.3724 3.5874 3.5874 3.6306 3.6306 3.9340 3.9340 7.1099 7.1099 7.1654 7.1654 7.4646 7.4646 8.5207 8.5207 8.7284 8.7284 8.8018 8.8018 9.0746 9.0746 9.1854 9.1854 9.3544 9.3544 9.3700 9.3700 9.5196 9.5196 10.0609 10.0609 10.2832 10.2832 10.3355 10.3355 10.4139 10.4139 10.4297 10.4297 10.5937 10.5937 10.7692 10.7692 10.9823 10.9823 11.2559 11.2559 11.3875 11.3875 11.4928 11.4928 11.6896 11.6896 11.7834 11.7834 12.1408 12.1408 12.2894 12.2894 12.6804 12.6804 12.7554 12.7554 12.8087 12.8087 12.9009 12.9009 13.1326 13.1326 13.2221 13.2221 13.5882 13.5882 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.1341 0.1521 ( 15303 PWs) bands (ev): -59.1474 -59.1474 -59.1470 -59.1470 -59.0750 -59.0750 -59.0744 -59.0744 -31.2619 -31.2619 -31.2618 -31.2618 -31.1283 -31.1283 -31.1281 -31.1281 -30.3548 -30.3548 -30.3545 -30.3545 -30.2092 -30.2092 -30.2090 -30.2090 -30.1599 -30.1599 -30.1596 -30.1596 -30.0949 -30.0949 -30.0948 -30.0948 2.5945 2.5945 3.1465 3.1465 3.7570 3.7570 3.9291 3.9291 7.3091 7.3091 7.4505 7.4505 7.5370 7.5370 8.0942 8.0942 8.5576 8.5576 8.8105 8.8105 9.1840 9.1840 9.2133 9.2133 9.2994 9.2994 9.3809 9.3809 9.6256 9.6256 9.8796 9.8796 10.0827 10.0827 10.1598 10.1598 10.3096 10.3096 10.5593 10.5593 10.7220 10.7220 10.8083 10.8083 10.9688 10.9688 11.2116 11.2116 11.2888 11.2888 11.4947 11.4947 11.9651 11.9651 12.1397 12.1397 12.2013 12.2013 12.2378 12.2378 12.4842 12.4842 12.7948 12.7948 12.8580 12.8580 12.9554 12.9554 13.0404 13.0404 13.1017 13.1017 13.4786 13.4786 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 0.9977 0.9977 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.2682 0.0000 ( 15302 PWs) bands (ev): -59.1472 -59.1472 -59.1472 -59.1472 -59.0745 -59.0745 -59.0745 -59.0745 -31.2619 -31.2619 -31.2618 -31.2618 -31.1282 -31.1282 -31.1282 -31.1282 -30.3548 -30.3548 -30.3545 -30.3545 -30.2092 -30.2092 -30.2089 -30.2089 -30.1600 -30.1600 -30.1595 -30.1595 -30.0949 -30.0949 -30.0949 -30.0949 2.9135 2.9135 2.9149 2.9149 3.7947 3.7947 3.8024 3.8024 6.9455 6.9455 6.9589 6.9589 8.0369 8.0369 8.0390 8.0390 8.8517 8.8517 8.8596 8.8596 9.2503 9.2503 9.2629 9.2629 9.4188 9.4188 9.4304 9.4304 9.8390 9.8390 9.8438 9.8438 10.2982 10.2982 10.3005 10.3005 10.4470 10.4470 10.4486 10.4486 10.7054 10.7054 10.7056 10.7056 11.0133 11.0133 11.0144 11.0144 11.5240 11.5240 11.5288 11.5288 11.6283 11.6283 11.6445 11.6445 12.3571 12.3571 12.3815 12.3815 12.5123 12.5123 12.5440 12.5440 12.7950 12.7950 12.7995 12.7995 13.0308 13.0308 13.0382 13.0382 13.6394 13.6409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.2682 0.1521 ( 15302 PWs) bands (ev): -59.1473 -59.1473 -59.1472 -59.1472 -59.0747 -59.0747 -59.0747 -59.0747 -31.2619 -31.2619 -31.2618 -31.2618 -31.1282 -31.1282 -31.1282 -31.1282 -30.3547 -30.3547 -30.3546 -30.3546 -30.2093 -30.2093 -30.2090 -30.2090 -30.1599 -30.1599 -30.1596 -30.1596 -30.0949 -30.0949 -30.0948 -30.0948 3.0735 3.0735 3.0753 3.0753 3.5703 3.5703 3.5750 3.5750 7.2053 7.2053 7.2132 7.2132 7.8243 7.8243 7.8262 7.8262 8.9025 8.9025 8.9057 8.9057 9.2313 9.2313 9.2332 9.2332 9.4715 9.4715 9.4751 9.4751 9.6766 9.6766 9.6826 9.6826 10.2270 10.2270 10.2310 10.2310 10.5152 10.5152 10.5220 10.5220 10.7386 10.7386 10.7386 10.7386 11.0796 11.0796 11.0827 11.0827 11.2240 11.2240 11.2258 11.2258 11.8982 11.8982 11.9348 11.9348 12.2909 12.2909 12.3300 12.3300 12.6801 12.6801 12.6804 12.6804 12.7791 12.7791 12.7813 12.7813 13.1407 13.1407 13.1539 13.1539 13.5474 13.5486 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.0000-0.0000 ( 15257 PWs) bands (ev): -59.1352 -59.1352 -59.1341 -59.1341 -59.0859 -59.0859 -59.0828 -59.0828 -31.2482 -31.2482 -31.2478 -31.2478 -31.1561 -31.1561 -31.1560 -31.1560 -30.3384 -30.3384 -30.3381 -30.3381 -30.2401 -30.2401 -30.2398 -30.2398 -30.1406 -30.1406 -30.1403 -30.1403 -30.0946 -30.0946 -30.0946 -30.0946 2.8727 2.8727 4.0111 4.0111 4.0326 4.0326 4.0951 4.0951 7.1867 7.1867 7.8516 7.8516 8.1086 8.1086 8.2360 8.2360 8.2885 8.2885 8.3051 8.3051 9.0727 9.0727 9.1023 9.1023 9.1963 9.1963 9.3376 9.3376 9.3937 9.3937 9.5662 9.5662 10.2385 10.2385 10.3284 10.3284 10.3783 10.3783 10.4693 10.4693 10.5026 10.5026 10.8357 10.8357 10.9576 10.9576 10.9901 10.9901 11.0157 11.0157 11.3043 11.3043 11.4202 11.4202 11.7882 11.7882 12.1012 12.1012 12.2818 12.2818 12.4229 12.4229 12.6060 12.6060 12.6523 12.6523 12.7153 12.7153 13.0064 13.0064 13.3798 13.3798 13.8575 13.8575 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 0.0190 0.0190 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.0000 0.1521 ( 15270 PWs) bands (ev): -59.1354 -59.1354 -59.1344 -59.1344 -59.0850 -59.0850 -59.0845 -59.0845 -31.2481 -31.2481 -31.2480 -31.2480 -31.1563 -31.1563 -31.1559 -31.1559 -30.3384 -30.3384 -30.3382 -30.3382 -30.2402 -30.2402 -30.2399 -30.2399 -30.1406 -30.1406 -30.1403 -30.1403 -30.0947 -30.0947 -30.0946 -30.0946 3.0690 3.0690 3.5547 3.5547 4.1377 4.1377 4.1857 4.1857 7.4471 7.4471 7.9750 7.9750 8.0845 8.0845 8.1784 8.1784 8.3639 8.3639 8.4894 8.4894 8.6062 8.6062 8.7888 8.7888 9.2610 9.2610 9.3405 9.3405 9.3693 9.3693 9.7107 9.7107 10.1252 10.1252 10.1835 10.1835 10.3134 10.3134 10.3697 10.3697 10.5279 10.5279 10.8035 10.8035 10.9459 10.9459 10.9869 10.9869 11.3394 11.3394 11.4053 11.4053 11.5025 11.5025 12.0108 12.0108 12.0391 12.0391 12.3082 12.3082 12.3395 12.3395 12.4085 12.4085 12.6420 12.6420 12.8417 12.8417 12.9131 12.9131 13.2954 13.2954 13.8427 13.8428 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 0.9373 0.9373 0.6512 0.6512 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.1341-0.0000 ( 15269 PWs) bands (ev): -59.1353 -59.1353 -59.1348 -59.1348 -59.0852 -59.0852 -59.0837 -59.0837 -31.2481 -31.2481 -31.2479 -31.2479 -31.1562 -31.1562 -31.1561 -31.1561 -30.3384 -30.3384 -30.3382 -30.3382 -30.2402 -30.2402 -30.2398 -30.2398 -30.1406 -30.1406 -30.1404 -30.1404 -30.0947 -30.0947 -30.0946 -30.0946 3.0244 3.0244 3.8398 3.8398 4.0452 4.0452 4.0806 4.0806 7.3697 7.3697 7.5578 7.5578 7.6881 7.6881 8.1873 8.1873 8.3504 8.3504 8.9711 8.9711 9.1389 9.1389 9.1454 9.1454 9.1990 9.1990 9.2852 9.2852 9.4314 9.4314 9.5649 9.5649 10.1819 10.1819 10.3346 10.3346 10.3620 10.3620 10.4504 10.4504 10.5335 10.5335 10.5966 10.5966 10.8735 10.8735 11.0424 11.0424 11.1596 11.1596 11.2441 11.2441 11.4239 11.4239 11.4776 11.4776 11.9089 11.9089 12.3881 12.3881 12.5671 12.5671 12.7163 12.7163 12.7814 12.7814 12.7996 12.7996 12.9832 12.9832 13.3560 13.3560 13.6902 13.6902 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.1341 0.1521 ( 15297 PWs) bands (ev): -59.1357 -59.1357 -59.1354 -59.1354 -59.0860 -59.0860 -59.0849 -59.0849 -31.2482 -31.2482 -31.2480 -31.2480 -31.1563 -31.1563 -31.1561 -31.1561 -30.3386 -30.3386 -30.3383 -30.3383 -30.2403 -30.2403 -30.2400 -30.2400 -30.1407 -30.1407 -30.1405 -30.1405 -30.0948 -30.0948 -30.0947 -30.0947 3.2039 3.2039 3.6266 3.6266 3.9886 3.9886 4.1113 4.1113 7.5455 7.5455 7.7265 7.7265 7.7381 7.7381 8.1020 8.1020 8.4939 8.4939 8.6717 8.6717 8.7976 8.7976 8.9520 8.9520 9.2176 9.2176 9.2985 9.2985 9.5187 9.5187 9.6872 9.6872 10.1345 10.1345 10.1706 10.1706 10.3667 10.3667 10.3929 10.3929 10.6204 10.6204 10.7502 10.7502 10.8408 10.8408 10.9502 10.9502 11.1739 11.1739 11.2510 11.2510 11.5181 11.5181 11.8150 11.8150 12.0921 12.0921 12.3328 12.3328 12.4259 12.4259 12.5968 12.5968 12.6969 12.6969 12.8230 12.8230 13.0568 13.0568 13.3248 13.3248 13.7312 13.7312 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 0.0365 0.0365 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.2682-0.0000 ( 15282 PWs) bands (ev): -59.1355 -59.1355 -59.1355 -59.1355 -59.0846 -59.0846 -59.0846 -59.0846 -31.2481 -31.2481 -31.2479 -31.2479 -31.1562 -31.1562 -31.1562 -31.1562 -30.3386 -30.3386 -30.3381 -30.3381 -30.2401 -30.2401 -30.2399 -30.2399 -30.1408 -30.1408 -30.1403 -30.1403 -30.0947 -30.0947 -30.0947 -30.0947 3.4123 3.4123 3.4139 3.4139 4.0663 4.0663 4.0783 4.0783 7.3751 7.3751 7.3933 7.3933 7.8927 7.8927 7.9042 7.9042 8.5973 8.5973 8.5983 8.5983 9.2492 9.2492 9.2501 9.2501 9.4070 9.4070 9.4102 9.4102 9.5557 9.5557 9.5600 9.5600 10.2721 10.2721 10.2756 10.2756 10.3438 10.3438 10.3462 10.3462 10.5897 10.5897 10.5938 10.5938 10.8131 10.8131 10.8220 10.8220 11.0588 11.0588 11.0709 11.0709 11.3856 11.3856 11.4036 11.4036 12.3766 12.3766 12.3949 12.3949 12.6333 12.6333 12.6389 12.6389 12.7648 12.7648 12.7714 12.7714 12.9809 12.9809 12.9937 12.9937 13.7253 13.7253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.2682 0.1521 ( 15316 PWs) bands (ev): -59.1360 -59.1360 -59.1360 -59.1360 -59.0858 -59.0858 -59.0858 -59.0858 -31.2482 -31.2482 -31.2481 -31.2481 -31.1563 -31.1563 -31.1563 -31.1563 -30.3387 -30.3387 -30.3384 -30.3384 -30.2402 -30.2402 -30.2402 -30.2402 -30.1408 -30.1408 -30.1405 -30.1405 -30.0948 -30.0948 -30.0948 -30.0948 3.5280 3.5280 3.5303 3.5303 3.9241 3.9241 3.9313 3.9313 7.5156 7.5156 7.5222 7.5222 7.9052 7.9052 7.9156 7.9156 8.5172 8.5172 8.5204 8.5204 8.9830 8.9830 8.9926 8.9926 9.4493 9.4493 9.4521 9.4521 9.5686 9.5686 9.5727 9.5727 10.1688 10.1688 10.1723 10.1723 10.4314 10.4314 10.4338 10.4338 10.6785 10.6785 10.6835 10.6835 10.8483 10.8483 10.8581 10.8581 11.0317 11.0317 11.0346 11.0346 11.5021 11.5021 11.5116 11.5116 12.3730 12.3730 12.3814 12.3814 12.6436 12.6436 12.6457 12.6457 12.7911 12.7911 12.7930 12.7930 13.0775 13.0775 13.0782 13.0782 13.8170 13.8173 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.0000-0.0000 ( 15258 PWs) bands (ev): -59.1196 -59.1196 -59.1178 -59.1178 -59.1012 -59.1012 -59.0985 -59.0985 -31.2242 -31.2242 -31.2238 -31.2238 -31.1917 -31.1917 -31.1913 -31.1913 -30.3116 -30.3116 -30.3112 -30.3112 -30.2771 -30.2771 -30.2766 -30.2766 -30.1192 -30.1192 -30.1190 -30.1190 -30.1026 -30.1026 -30.1025 -30.1025 3.8120 3.8120 4.1101 4.1101 4.1228 4.1228 4.3612 4.3612 7.2304 7.2304 7.3684 7.3684 7.4253 7.4253 7.7964 7.7964 8.4906 8.4906 8.9201 8.9201 8.9558 8.9558 9.0336 9.0336 9.1790 9.1790 9.5210 9.5210 9.5977 9.5977 9.8821 9.8821 10.3046 10.3046 10.3199 10.3199 10.3453 10.3453 10.4442 10.4442 10.7327 10.7327 10.7517 10.7517 10.7778 10.7778 11.0645 11.0645 11.1483 11.1483 11.1570 11.1570 11.2262 11.2262 11.4951 11.4951 11.9135 11.9135 12.2791 12.2791 12.2932 12.2932 12.3359 12.3359 12.5580 12.5580 12.6419 12.6419 12.6757 12.6757 12.9962 12.9962 13.5575 13.5575 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.0000 0.1521 ( 15261 PWs) bands (ev): -59.1187 -59.1187 -59.1180 -59.1180 -59.1011 -59.1011 -59.0992 -59.0992 -31.2241 -31.2241 -31.2239 -31.2239 -31.1915 -31.1915 -31.1913 -31.1913 -30.3116 -30.3116 -30.3112 -30.3112 -30.2770 -30.2770 -30.2766 -30.2766 -30.1192 -30.1192 -30.1190 -30.1190 -30.1026 -30.1026 -30.1025 -30.1025 3.9019 3.9019 4.0532 4.0532 4.1797 4.1797 4.3016 4.3016 6.9128 6.9128 7.0631 7.0631 7.9331 7.9331 8.1949 8.1949 8.5114 8.5114 8.5420 8.5420 9.0301 9.0301 9.1348 9.1348 9.2336 9.2336 9.3897 9.3897 9.4659 9.4659 9.6901 9.6901 10.2409 10.2409 10.3204 10.3204 10.3963 10.3963 10.4551 10.4551 10.7314 10.7314 10.7794 10.7794 10.8661 10.8661 10.9781 10.9781 11.1304 11.1304 11.1969 11.1969 11.4719 11.4719 11.8199 11.8199 11.9019 11.9019 12.0173 12.0173 12.3025 12.3025 12.3222 12.3222 12.4389 12.4389 12.5692 12.5692 12.6898 12.6898 12.9313 12.9313 13.9263 13.9263 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 0.9025 0.9025 0.0000 0.0000 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 = 0.4286 0.1341-0.0000 ( 15283 PWs) bands (ev): -59.1199 -59.1199 -59.1184 -59.1184 -59.1009 -59.1009 -59.0999 -59.0999 -31.2242 -31.2242 -31.2239 -31.2239 -31.1917 -31.1917 -31.1914 -31.1914 -30.3116 -30.3116 -30.3114 -30.3114 -30.2771 -30.2771 -30.2767 -30.2767 -30.1193 -30.1193 -30.1191 -30.1191 -30.1027 -30.1027 -30.1025 -30.1025 3.8681 3.8681 4.0731 4.0731 4.1590 4.1590 4.3248 4.3248 7.3008 7.3008 7.3725 7.3725 7.4768 7.4768 7.6334 7.6334 8.7620 8.7620 8.8900 8.8900 8.9919 8.9919 9.0807 9.0807 9.1476 9.1476 9.4335 9.4335 9.6612 9.6612 9.7800 9.7800 10.2192 10.2192 10.3196 10.3196 10.3609 10.3609 10.4348 10.4348 10.6915 10.6915 10.7578 10.7578 10.8581 10.8581 10.9038 10.9038 10.9372 10.9372 10.9962 10.9962 11.0782 11.0782 11.1782 11.1782 12.1350 12.1350 12.1872 12.1872 12.3525 12.3525 12.5089 12.5089 12.6183 12.6183 12.6712 12.6712 12.6908 12.6908 12.9345 12.9345 13.7058 13.7058 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 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 = 0.4286 0.1341 0.1521 ( 15280 PWs) bands (ev): -59.1193 -59.1193 -59.1184 -59.1184 -59.1007 -59.1007 -59.1003 -59.1003 -31.2241 -31.2241 -31.2240 -31.2240 -31.1916 -31.1916 -31.1914 -31.1914 -30.3116 -30.3116 -30.3114 -30.3114 -30.2771 -30.2771 -30.2768 -30.2768 -30.1193 -30.1193 -30.1191 -30.1191 -30.1027 -30.1027 -30.1026 -30.1026 3.9465 3.9465 4.0685 4.0685 4.1696 4.1696 4.2726 4.2726 7.0624 7.0624 7.1232 7.1232 7.7487 7.7487 7.9559 7.9559 8.5085 8.5085 8.7418 8.7418 9.1168 9.1168 9.1503 9.1503 9.2751 9.2751 9.3314 9.3314 9.5203 9.5203 9.6734 9.6734 10.2420 10.2420 10.2853 10.2853 10.3636 10.3636 10.4576 10.4576 10.7290 10.7290 10.7614 10.7614 10.8439 10.8439 10.9118 10.9118 10.9991 10.9991 11.1007 11.1007 11.1838 11.1838 11.3869 11.3869 12.1354 12.1354 12.2363 12.2363 12.3559 12.3559 12.4299 12.4299 12.5386 12.5386 12.6300 12.6300 12.7766 12.7766 12.9541 12.9541 13.8716 13.8716 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.2682-0.0000 ( 15322 PWs) bands (ev): -59.1197 -59.1197 -59.1197 -59.1197 -59.1017 -59.1017 -59.1017 -59.1017 -31.2243 -31.2243 -31.2242 -31.2242 -31.1917 -31.1917 -31.1916 -31.1916 -30.3118 -30.3118 -30.3116 -30.3116 -30.2772 -30.2772 -30.2770 -30.2770 -30.1195 -30.1195 -30.1192 -30.1192 -30.1029 -30.1029 -30.1027 -30.1027 3.9817 3.9817 3.9839 3.9839 4.2346 4.2346 4.2442 4.2442 7.3529 7.3529 7.3623 7.3623 7.5512 7.5512 7.5717 7.5717 8.7323 8.7323 8.7342 8.7342 9.1779 9.1779 9.1845 9.1845 9.4530 9.4530 9.4706 9.4706 9.5555 9.5555 9.5607 9.5607 10.3134 10.3134 10.3147 10.3147 10.4041 10.4041 10.4088 10.4088 10.5505 10.5505 10.5577 10.5577 10.7333 10.7333 10.7350 10.7350 10.8550 10.8550 10.8736 10.8736 11.0394 11.0394 11.0410 11.0410 12.2222 12.2222 12.2246 12.2246 12.4159 12.4159 12.4169 12.4169 12.7538 12.7538 12.7625 12.7625 12.7698 12.7698 12.7730 12.7730 14.0452 14.0452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.2682 0.1521 ( 15288 PWs) bands (ev): -59.1193 -59.1193 -59.1193 -59.1193 -59.1005 -59.1005 -59.1005 -59.1005 -31.2241 -31.2241 -31.2240 -31.2240 -31.1916 -31.1916 -31.1916 -31.1916 -30.3115 -30.3115 -30.3115 -30.3115 -30.2770 -30.2770 -30.2769 -30.2769 -30.1193 -30.1193 -30.1192 -30.1192 -30.1027 -30.1027 -30.1026 -30.1026 4.0335 4.0335 4.0340 4.0340 4.2026 4.2026 4.2080 4.2080 7.3083 7.3083 7.3129 7.3129 7.5323 7.5323 7.5427 7.5427 8.7634 8.7634 8.7645 8.7645 9.0218 9.0218 9.0254 9.0254 9.4857 9.4857 9.4884 9.4884 9.5523 9.5523 9.5559 9.5559 10.2429 10.2429 10.2450 10.2450 10.3645 10.3645 10.3677 10.3677 10.7382 10.7382 10.7425 10.7425 10.8543 10.8543 10.8696 10.8696 10.9106 10.9106 10.9115 10.9115 11.0887 11.0887 11.0900 11.0900 12.2911 12.2911 12.2942 12.2942 12.3991 12.3991 12.3998 12.3998 12.7411 12.7411 12.7425 12.7425 12.8660 12.8660 12.8661 12.8661 14.0123 14.0161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.0476 ev ! total energy = -770.48062826 Ry Harris-Foulkes estimate = -770.48062826 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -485.50729757 Ry hartree contribution = 282.13164222 Ry xc contribution = -130.44361819 Ry ewald contribution = -436.66116172 Ry smearing contrib. (-TS) = -0.00019299 Ry convergence has been achieved in 17 iterations Writing output data file ZrCrSi.save init_run : 6.92s CPU 7.40s WALL ( 1 calls) electrons : 290.79s CPU 293.74s WALL ( 1 calls) Called by init_run: wfcinit : 6.60s CPU 6.83s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 260.11s CPU 262.60s WALL ( 17 calls) sum_band : 28.56s CPU 28.76s WALL ( 17 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.09s CPU 0.10s WALL ( 18 calls) newd : 1.98s CPU 2.01s WALL ( 18 calls) mix_rho : 0.13s CPU 0.13s WALL ( 17 calls) Called by c_bands: init_us_2 : 1.15s CPU 1.22s WALL ( 840 calls) cegterg : 244.24s CPU 245.96s WALL ( 408 calls) Called by sum_band: sum_band:bec : 2.10s CPU 2.03s WALL ( 408 calls) addusdens : 0.83s CPU 0.84s WALL ( 17 calls) Called by *egterg: h_psi : 147.76s CPU 149.14s WALL ( 2104 calls) s_psi : 14.32s CPU 14.40s WALL ( 2104 calls) g_psi : 0.51s CPU 0.47s WALL ( 1672 calls) cdiaghg : 44.34s CPU 45.04s WALL ( 2080 calls) cegterg:over : 14.37s CPU 14.28s WALL ( 1672 calls) cegterg:upda : 13.80s CPU 13.78s WALL ( 1672 calls) cegterg:last : 5.48s CPU 5.45s WALL ( 456 calls) cdiaghg:chol : 2.78s CPU 2.78s WALL ( 2080 calls) cdiaghg:inve : 2.02s CPU 2.08s WALL ( 2080 calls) cdiaghg:para : 3.55s CPU 3.68s WALL ( 4160 calls) Called by h_psi: h_psi:vloc : 114.07s CPU 115.17s WALL ( 2104 calls) h_psi:vnl : 32.83s CPU 33.04s WALL ( 2104 calls) add_vuspsi : 17.21s CPU 17.23s WALL ( 2104 calls) General routines calbec : 20.62s CPU 20.81s WALL ( 2512 calls) fft : 0.14s CPU 0.13s WALL ( 338 calls) fftw : 125.11s CPU 126.36s WALL ( 619360 calls) Parallel routines fft_scatter : 41.24s CPU 42.26s WALL ( 619698 calls) PWSCF : 5m 4.15s CPU 5m10.59s WALL This run was terminated on: 17:40:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=