Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:13:38 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 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 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per 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 83 54 15 3303 1775 273 Max 84 55 16 3307 1787 278 Sum 2991 1979 573 118977 64091 9955 bravais-lattice index = 14 lattice parameter (alat) = 11.7821 a.u. unit-cell volume = 1519.3510 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 278.0000 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)= 11.782127 celldm(2)= 1.000000 celldm(3)= 0.956561 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.238579 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.238579 0.971123 0.000000 ) a(3) = ( 0.000000 0.000000 0.956561 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.245674 -0.000000 ) b(2) = ( 0.000000 1.029736 -0.000000 ) b(3) = ( 0.000000 0.000000 1.045411 ) PseudoPot. # 1 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 Ag 11.00 107.86820 Ag( 1.00) K 9.00 39.09830 K( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4782806 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4782806 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2613529), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5227057), wk = 0.0156250 k( 4) = ( 0.0000000 0.2574339 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2574339 0.2613529), wk = 0.0625000 k( 6) = ( 0.0000000 0.2574339 -0.5227057), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5148678 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5148678 0.2613529), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5148678 -0.5227057), wk = 0.0156250 k( 10) = ( 0.2500000 0.0614184 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0614184 0.2613529), wk = 0.0625000 k( 12) = ( 0.2500000 0.0614184 -0.5227057), wk = 0.0312500 k( 13) = ( 0.2500000 0.3188524 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.3188524 0.2613529), wk = 0.0625000 k( 15) = ( 0.2500000 0.3188524 -0.5227057), wk = 0.0312500 k( 16) = ( 0.2500000 -0.4534494 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4534494 0.2613529), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4534494 -0.5227057), wk = 0.0312500 k( 19) = ( 0.2500000 -0.1960155 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.1960155 0.2613529), wk = 0.0625000 k( 21) = ( 0.2500000 -0.1960155 -0.5227057), wk = 0.0312500 k( 22) = ( -0.5000000 -0.1228369 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.1228369 0.2613529), wk = 0.0312500 k( 24) = ( -0.5000000 -0.1228369 -0.5227057), wk = 0.0156250 k( 25) = ( -0.5000000 0.1345971 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.1345971 0.2613529), wk = 0.0625000 k( 27) = ( -0.5000000 0.1345971 -0.5227057), wk = 0.0312500 k( 28) = ( -0.5000000 -0.6377047 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.6377047 0.2613529), wk = 0.0312500 k( 30) = ( -0.5000000 -0.6377047 -0.5227057), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 10) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 12) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 15) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 21) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 22) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 25) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0625000 k( 27) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 28) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 118977 G-vectors FFT dimensions: ( 64, 64, 60) Smooth grid: 64091 G-vectors FFT dimensions: ( 54, 54, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.60 Mb ( 476, 82) NL pseudopotentials 0.99 Mb ( 238, 272) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.03 Mb ( 3305) G-vector shells 0.01 Mb ( 1629) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.38 Mb ( 476, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.68 Mb ( 272, 2, 82) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 67.92356, renormalised to 68.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 69.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.76E-04, avg # of iterations = 2.7 total cpu time spent up to now is 26.8 secs total energy = -431.77328425 Ry Harris-Foulkes estimate = -432.13226485 Ry estimated scf accuracy < 0.50028042 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-04, avg # of iterations = 6.0 total cpu time spent up to now is 39.2 secs total energy = -431.87293757 Ry Harris-Foulkes estimate = -432.12651092 Ry estimated scf accuracy < 0.52636983 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-04, avg # of iterations = 2.5 total cpu time spent up to now is 48.0 secs total energy = -431.98098069 Ry Harris-Foulkes estimate = -431.99098810 Ry estimated scf accuracy < 0.02053921 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-05, avg # of iterations = 6.5 total cpu time spent up to now is 61.2 secs total energy = -431.98737365 Ry Harris-Foulkes estimate = -431.98959342 Ry estimated scf accuracy < 0.00577185 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.49E-06, avg # of iterations = 3.0 total cpu time spent up to now is 70.7 secs total energy = -431.98841138 Ry Harris-Foulkes estimate = -431.98849772 Ry estimated scf accuracy < 0.00017733 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-07, avg # of iterations = 5.1 total cpu time spent up to now is 82.1 secs total energy = -431.98846758 Ry Harris-Foulkes estimate = -431.98847299 Ry estimated scf accuracy < 0.00001283 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-08, avg # of iterations = 3.0 total cpu time spent up to now is 91.7 secs total energy = -431.98847100 Ry Harris-Foulkes estimate = -431.98847061 Ry estimated scf accuracy < 0.00000061 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.94E-10, avg # of iterations = 3.0 total cpu time spent up to now is 102.0 secs total energy = -431.98847122 Ry Harris-Foulkes estimate = -431.98847120 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.03E-11, avg # of iterations = 2.1 total cpu time spent up to now is 111.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8047 PWs) bands (ev): -25.0268 -25.0268 -24.9741 -24.9741 -24.9574 -24.9574 -24.9496 -24.9496 -8.8055 -8.8055 -8.7773 -8.7773 -8.7616 -8.7616 -8.5791 -8.5791 -8.5280 -8.5280 -8.4997 -8.4997 -8.4926 -8.4926 -8.4490 -8.4490 -8.3982 -8.3982 -8.2985 -8.2985 -8.2619 -8.2619 -8.2414 -8.2414 -3.7567 -3.7567 -2.8007 -2.8007 0.5907 0.5907 0.9789 0.9789 1.0286 1.0286 1.2492 1.2492 1.4156 1.4156 1.8253 1.8253 1.8987 1.8987 2.1253 2.1253 2.3281 2.3281 2.3999 2.3999 3.3991 3.3991 4.6669 4.6669 4.7354 4.7354 4.7534 4.7534 5.1798 5.1798 5.5180 5.5180 6.7969 6.7969 7.0872 7.0872 7.4220 7.4220 8.6022 8.6022 9.0083 9.0083 9.9688 9.9688 10.4170 10.7884 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 0.0000 0.0000 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 0.2614 ( 7992 PWs) bands (ev): -25.0191 -25.0191 -24.9818 -24.9818 -24.9562 -24.9562 -24.9507 -24.9507 -8.7926 -8.7926 -8.7844 -8.7844 -8.7524 -8.7524 -8.6008 -8.6008 -8.5673 -8.5673 -8.5368 -8.5368 -8.4912 -8.4912 -8.3815 -8.3815 -8.3591 -8.3591 -8.3365 -8.3365 -8.2579 -8.2579 -8.2412 -8.2412 -3.6181 -3.6181 -2.9456 -2.9456 0.7940 0.7940 1.1076 1.1076 1.1451 1.1451 1.3740 1.3740 1.4351 1.4351 1.8061 1.8061 1.9005 1.9005 1.9774 1.9774 2.1475 2.1475 2.2541 2.2541 3.2304 3.2304 4.0079 4.0079 4.6786 4.6786 4.9404 4.9404 4.9523 4.9523 5.4997 5.4997 7.6335 7.6335 7.6883 7.6883 7.7625 7.7625 8.7228 8.7228 9.2433 9.2433 9.8577 9.8577 10.0589 10.0589 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 0.0000 0.0000 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 0.0000-0.5227 ( 8020 PWs) bands (ev): -25.0005 -25.0005 -25.0005 -25.0005 -24.9534 -24.9534 -24.9534 -24.9534 -8.7951 -8.7951 -8.7951 -8.7951 -8.6790 -8.6790 -8.6790 -8.6790 -8.5732 -8.5732 -8.5732 -8.5732 -8.4225 -8.4225 -8.4225 -8.4225 -8.3444 -8.3444 -8.3444 -8.3444 -8.2414 -8.2414 -8.2414 -8.2414 -3.2847 -3.2847 -3.2847 -3.2847 1.1785 1.1785 1.1785 1.1785 1.3907 1.3907 1.3907 1.3907 1.6294 1.6294 1.6294 1.6294 1.8052 1.8052 1.8052 1.8052 2.0445 2.0445 2.0445 2.0445 3.2169 3.2169 3.2169 3.2169 4.7868 4.7868 4.7868 4.7868 5.3225 5.3225 5.3225 5.3225 8.2188 8.2188 8.2188 8.2188 8.4700 8.4700 8.4700 8.4700 9.5391 9.5391 9.5391 9.5391 10.0256 10.0256 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 0.0000 0.0000 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 0.2574-0.0000 ( 8009 PWs) bands (ev): -25.0215 -25.0215 -24.9795 -24.9795 -24.9632 -24.9632 -24.9435 -24.9435 -8.7952 -8.7952 -8.7774 -8.7774 -8.7551 -8.7551 -8.6045 -8.6045 -8.5428 -8.5428 -8.5092 -8.5092 -8.4725 -8.4725 -8.4581 -8.4581 -8.3752 -8.3752 -8.3046 -8.3046 -8.2609 -8.2609 -8.2481 -8.2481 -3.6982 -3.6982 -2.8341 -2.8341 0.6138 0.6138 0.9803 0.9803 1.0478 1.0478 1.2837 1.2837 1.4209 1.4209 1.8368 1.8368 1.8961 1.8961 2.1277 2.1277 2.3224 2.3224 2.4022 2.4022 3.3977 3.3977 4.2810 4.2810 4.6374 4.6374 4.6724 4.6724 5.2262 5.2262 5.3989 5.3989 7.0573 7.0573 7.4376 7.4376 7.9715 7.9715 8.8766 8.8766 8.9493 8.9493 9.7808 9.7808 10.1428 10.1428 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 0.0000 0.0000 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 0.2574 0.2614 ( 8007 PWs) bands (ev): -25.0147 -25.0147 -24.9840 -24.9840 -24.9618 -24.9618 -24.9471 -24.9471 -8.7915 -8.7915 -8.7827 -8.7827 -8.7474 -8.7474 -8.6407 -8.6407 -8.5555 -8.5555 -8.5181 -8.5181 -8.4827 -8.4827 -8.4091 -8.4091 -8.3580 -8.3580 -8.3241 -8.3241 -8.2617 -8.2617 -8.2399 -8.2399 -3.5710 -3.5710 -2.9593 -2.9593 0.8098 0.8098 1.0986 1.0986 1.1562 1.1562 1.3895 1.3895 1.4395 1.4395 1.8110 1.8110 1.8956 1.8956 1.9778 1.9778 2.1478 2.1478 2.2520 2.2520 3.1817 3.1817 3.8390 3.8390 4.7045 4.7045 4.8799 4.8799 5.0953 5.0953 5.4375 5.4375 7.5539 7.5539 7.8787 7.8787 8.0237 8.0237 8.5306 8.5306 9.2897 9.2897 9.7941 9.7942 10.0064 10.0064 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 0.0000 0.0000 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 0.2574-0.5227 ( 8002 PWs) bands (ev): -24.9987 -24.9987 -24.9987 -24.9987 -24.9551 -24.9551 -24.9551 -24.9551 -8.7893 -8.7893 -8.7880 -8.7880 -8.7064 -8.7064 -8.7044 -8.7044 -8.5623 -8.5623 -8.5490 -8.5490 -8.4222 -8.4222 -8.4191 -8.4191 -8.3522 -8.3522 -8.3339 -8.3339 -8.2517 -8.2517 -8.2405 -8.2405 -3.2646 -3.2646 -3.2642 -3.2642 1.1777 1.1777 1.1804 1.1804 1.3874 1.3874 1.3877 1.3877 1.6183 1.6183 1.6319 1.6319 1.7956 1.7956 1.8070 1.8070 2.0389 2.0389 2.0400 2.0400 3.1598 3.1598 3.1620 3.1620 4.9529 4.9529 4.9584 4.9584 5.2939 5.2939 5.2957 5.2957 7.8346 7.8346 7.8482 7.8482 8.4257 8.4257 8.4273 8.4273 9.5665 9.5665 9.5767 9.5767 10.1628 10.1630 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 0.0000 0.0000 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 = 0.0000-0.5149 0.0000 ( 8014 PWs) bands (ev): -25.0139 -25.0139 -24.9886 -24.9886 -24.9647 -24.9647 -24.9405 -24.9405 -8.7829 -8.7829 -8.7801 -8.7801 -8.7423 -8.7423 -8.6347 -8.6347 -8.5388 -8.5388 -8.5357 -8.5357 -8.4725 -8.4725 -8.4396 -8.4396 -8.3662 -8.3662 -8.3069 -8.3069 -8.2593 -8.2593 -8.2556 -8.2556 -3.6355 -3.6355 -2.8717 -2.8717 0.6328 0.6328 0.9810 0.9810 1.0607 1.0607 1.3155 1.3155 1.4393 1.4393 1.8562 1.8562 1.8997 1.8997 2.1300 2.1300 2.3171 2.3171 2.4059 2.4059 3.4007 3.4007 3.9424 3.9424 4.5540 4.5540 4.6115 4.6115 5.2532 5.2532 5.3365 5.3365 7.2660 7.2660 7.5570 7.5570 8.8035 8.8035 8.9929 8.9929 9.6212 9.6212 9.6789 9.6789 9.7513 9.7513 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 0.0000 0.0000 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 = 0.0000-0.5149 0.2614 ( 8014 PWs) bands (ev): -25.0087 -25.0087 -24.9887 -24.9887 -24.9647 -24.9647 -24.9456 -24.9456 -8.7900 -8.7900 -8.7762 -8.7762 -8.7448 -8.7448 -8.6725 -8.6725 -8.5452 -8.5452 -8.5088 -8.5088 -8.4674 -8.4674 -8.4380 -8.4380 -8.3570 -8.3570 -8.3173 -8.3173 -8.2652 -8.2652 -8.2384 -8.2384 -3.5209 -3.5209 -2.9759 -2.9759 0.8246 0.8246 1.0940 1.0940 1.1613 1.1613 1.3968 1.3968 1.4543 1.4543 1.8186 1.8186 1.8916 1.8916 1.9781 1.9781 2.1486 2.1486 2.2495 2.2495 3.1425 3.1425 3.6778 3.6778 4.7531 4.7531 4.8922 4.8922 5.1455 5.1455 5.3636 5.3636 7.4950 7.4950 7.9982 7.9982 8.1058 8.1058 8.5784 8.5784 9.3100 9.3100 9.7285 9.7285 9.9873 9.9873 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 0.0000 0.0000 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 = 0.0000-0.5149-0.5227 ( 8000 PWs) bands (ev): -24.9968 -24.9968 -24.9968 -24.9968 -24.9570 -24.9570 -24.9570 -24.9570 -8.7767 -8.7767 -8.7767 -8.7767 -8.7333 -8.7333 -8.7333 -8.7333 -8.5435 -8.5435 -8.5435 -8.5435 -8.4161 -8.4161 -8.4161 -8.4161 -8.3442 -8.3442 -8.3442 -8.3442 -8.2497 -8.2497 -8.2497 -8.2497 -3.2440 -3.2440 -3.2440 -3.2440 1.1798 1.1798 1.1798 1.1798 1.3836 1.3836 1.3836 1.3836 1.6207 1.6207 1.6207 1.6207 1.7974 1.7974 1.7974 1.7974 2.0348 2.0348 2.0348 2.0348 3.1131 3.1131 3.1131 3.1131 5.1675 5.1675 5.1675 5.1675 5.2425 5.2425 5.2425 5.2425 7.5338 7.5338 7.5338 7.5338 8.1776 8.1776 8.1776 8.1776 9.8604 9.8604 9.8604 9.8604 10.4843 10.4843 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 0.0000 0.0000 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 0.0614-0.0000 ( 8009 PWs) bands (ev): -25.0215 -25.0215 -24.9794 -24.9794 -24.9632 -24.9632 -24.9435 -24.9435 -8.7952 -8.7952 -8.7774 -8.7774 -8.7551 -8.7551 -8.6045 -8.6045 -8.5428 -8.5428 -8.5092 -8.5092 -8.4725 -8.4725 -8.4581 -8.4581 -8.3752 -8.3752 -8.3046 -8.3046 -8.2609 -8.2609 -8.2481 -8.2481 -3.6982 -3.6982 -2.8341 -2.8341 0.6138 0.6138 0.9803 0.9803 1.0478 1.0478 1.2837 1.2837 1.4209 1.4209 1.8368 1.8368 1.8961 1.8961 2.1277 2.1277 2.3224 2.3224 2.4022 2.4022 3.3977 3.3977 4.2810 4.2810 4.6374 4.6374 4.6724 4.6724 5.2262 5.2262 5.3989 5.3989 7.0573 7.0573 7.4376 7.4376 7.9715 7.9715 8.8766 8.8766 8.9493 8.9493 9.7808 9.7808 10.1428 10.1428 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 0.0000 0.0000 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 0.0614 0.2614 ( 8007 PWs) bands (ev): -25.0147 -25.0147 -24.9840 -24.9840 -24.9618 -24.9618 -24.9471 -24.9471 -8.7915 -8.7915 -8.7827 -8.7827 -8.7474 -8.7474 -8.6407 -8.6407 -8.5555 -8.5555 -8.5181 -8.5181 -8.4827 -8.4827 -8.4091 -8.4091 -8.3580 -8.3580 -8.3241 -8.3241 -8.2617 -8.2617 -8.2399 -8.2399 -3.5710 -3.5710 -2.9593 -2.9593 0.8098 0.8098 1.0986 1.0986 1.1562 1.1562 1.3895 1.3895 1.4395 1.4395 1.8110 1.8110 1.8956 1.8956 1.9778 1.9778 2.1478 2.1478 2.2520 2.2520 3.1817 3.1817 3.8390 3.8390 4.7045 4.7045 4.8799 4.8799 5.0953 5.0953 5.4375 5.4375 7.5539 7.5539 7.8787 7.8787 8.0237 8.0237 8.5306 8.5306 9.2897 9.2897 9.7941 9.7942 10.0064 10.0065 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 0.0000 0.0000 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 0.0614-0.5227 ( 8002 PWs) bands (ev): -24.9987 -24.9987 -24.9987 -24.9987 -24.9551 -24.9551 -24.9551 -24.9551 -8.7893 -8.7893 -8.7880 -8.7880 -8.7064 -8.7064 -8.7044 -8.7044 -8.5623 -8.5623 -8.5490 -8.5490 -8.4222 -8.4222 -8.4191 -8.4191 -8.3522 -8.3522 -8.3339 -8.3339 -8.2517 -8.2517 -8.2405 -8.2405 -3.2646 -3.2646 -3.2642 -3.2642 1.1777 1.1777 1.1804 1.1804 1.3874 1.3874 1.3877 1.3877 1.6183 1.6183 1.6319 1.6319 1.7956 1.7956 1.8070 1.8070 2.0389 2.0389 2.0400 2.0400 3.1598 3.1598 3.1620 3.1620 4.9529 4.9529 4.9584 4.9584 5.2939 5.2939 5.2957 5.2957 7.8346 7.8346 7.8482 7.8482 8.4257 8.4257 8.4273 8.4273 9.5665 9.5665 9.5767 9.5767 10.1644 10.1748 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 0.0000 0.0000 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 0.3189-0.0000 ( 7994 PWs) bands (ev): -25.0157 -25.0157 -24.9779 -24.9779 -24.9755 -24.9755 -24.9386 -24.9386 -8.7884 -8.7884 -8.7700 -8.7700 -8.7637 -8.7637 -8.6110 -8.6110 -8.5513 -8.5513 -8.5381 -8.5381 -8.4694 -8.4694 -8.4400 -8.4400 -8.3609 -8.3609 -8.3145 -8.3145 -8.2688 -8.2688 -8.2361 -8.2361 -3.6419 -3.6419 -2.8726 -2.8726 0.6329 0.6329 0.9827 0.9827 1.0646 1.0646 1.3151 1.3151 1.4392 1.4392 1.8573 1.8573 1.8927 1.8927 2.1300 2.1300 2.3166 2.3166 2.4055 2.4055 3.4039 3.4039 4.1376 4.1376 4.3538 4.3538 4.5540 4.5540 5.2548 5.2548 5.4058 5.4058 7.2275 7.2275 7.7700 7.7700 8.7094 8.7094 8.8449 8.8449 9.6259 9.6259 9.6907 9.6907 9.8603 9.8603 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 0.0000 0.0000 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 0.3189 0.2614 ( 7995 PWs) bands (ev): -25.0102 -25.0102 -24.9834 -24.9834 -24.9701 -24.9701 -24.9440 -24.9440 -8.8021 -8.8021 -8.7830 -8.7830 -8.7369 -8.7369 -8.6602 -8.6602 -8.5542 -8.5542 -8.4980 -8.4980 -8.4893 -8.4893 -8.4133 -8.4133 -8.3672 -8.3672 -8.3218 -8.3218 -8.2617 -8.2617 -8.2310 -8.2310 -3.5265 -3.5265 -2.9778 -2.9778 0.8245 0.8245 1.0948 1.0948 1.1646 1.1646 1.3953 1.3953 1.4561 1.4561 1.8187 1.8187 1.8892 1.8892 1.9785 1.9785 2.1488 2.1488 2.2497 2.2497 3.1464 3.1464 3.7460 3.7460 4.6188 4.6188 4.8891 4.8891 5.1471 5.1471 5.4003 5.4003 7.8010 7.8010 8.0741 8.0741 8.2594 8.2594 8.4883 8.4883 8.6890 8.6890 9.6988 9.6988 10.0707 10.0707 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 0.0000 0.0000 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 0.3189-0.5227 ( 8016 PWs) bands (ev): -24.9968 -24.9968 -24.9968 -24.9968 -24.9570 -24.9570 -24.9570 -24.9570 -8.7913 -8.7913 -8.7913 -8.7913 -8.7195 -8.7195 -8.7195 -8.7195 -8.5430 -8.5430 -8.5430 -8.5430 -8.4184 -8.4184 -8.4184 -8.4184 -8.3452 -8.3452 -8.3452 -8.3452 -8.2450 -8.2450 -8.2450 -8.2450 -3.2479 -3.2479 -3.2479 -3.2479 1.1806 1.1806 1.1806 1.1806 1.3844 1.3844 1.3844 1.3844 1.6215 1.6215 1.6215 1.6215 1.7982 1.7982 1.7982 1.7982 2.0332 2.0332 2.0332 2.0332 3.1273 3.1273 3.1273 3.1273 5.1327 5.1327 5.1327 5.1327 5.2312 5.2312 5.2312 5.2312 7.8547 7.8547 7.8547 7.8547 8.0657 8.0657 8.0657 8.0657 9.5429 9.5429 9.5429 9.5429 10.4299 10.4299 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 0.0000 0.0000 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 = 0.2500-0.4534 0.0000 ( 8002 PWs) bands (ev): -25.0083 -25.0083 -24.9883 -24.9883 -24.9739 -24.9739 -24.9372 -24.9372 -8.7962 -8.7962 -8.7709 -8.7709 -8.7369 -8.7369 -8.6486 -8.6486 -8.5678 -8.5678 -8.5221 -8.5221 -8.4531 -8.4531 -8.4189 -8.4189 -8.4071 -8.4071 -8.2950 -8.2950 -8.2704 -8.2704 -8.2339 -8.2339 -3.6274 -3.6274 -2.8406 -2.8406 0.6201 0.6201 0.9791 0.9791 1.0586 1.0586 1.2948 1.2948 1.4415 1.4415 1.8602 1.8602 1.9002 1.9002 2.1320 2.1320 2.3097 2.3097 2.4063 2.4063 3.3561 3.3561 3.9653 3.9653 4.4900 4.4900 4.6446 4.6446 5.1831 5.1831 5.4949 5.4949 7.3081 7.3081 7.9942 7.9942 8.6786 8.6786 8.7923 8.7923 8.8384 8.8384 9.3791 9.3791 9.7481 9.7481 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 0.0000 0.0000 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 = 0.2500-0.4534 0.2614 ( 8008 PWs) bands (ev): -25.0041 -25.0041 -24.9886 -24.9886 -24.9713 -24.9713 -24.9437 -24.9437 -8.7928 -8.7928 -8.7768 -8.7768 -8.7467 -8.7467 -8.6969 -8.6969 -8.5577 -8.5577 -8.4852 -8.4852 -8.4565 -8.4565 -8.4242 -8.4242 -8.3768 -8.3768 -8.3135 -8.3135 -8.2626 -8.2626 -8.2366 -8.2366 -3.5129 -3.5129 -2.9548 -2.9548 0.8157 0.8157 1.1004 1.1004 1.1619 1.1619 1.3896 1.3896 1.4538 1.4538 1.8232 1.8232 1.8919 1.8919 1.9762 1.9762 2.1440 2.1440 2.2475 2.2475 3.2425 3.2425 3.8586 3.8586 4.3784 4.3784 4.7088 4.7088 5.0860 5.0860 5.4412 5.4412 7.9290 7.9290 8.0610 8.0610 8.2647 8.2647 8.4841 8.4841 9.1294 9.1294 9.8734 9.8734 9.9453 9.9453 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 0.0000 0.0000 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 = 0.2500-0.4534-0.5227 ( 8018 PWs) bands (ev): -24.9951 -24.9951 -24.9951 -24.9951 -24.9588 -24.9588 -24.9588 -24.9588 -8.7959 -8.7959 -8.7857 -8.7857 -8.7418 -8.7418 -8.7303 -8.7303 -8.5361 -8.5361 -8.5233 -8.5233 -8.4195 -8.4195 -8.3993 -8.3993 -8.3531 -8.3531 -8.3517 -8.3517 -8.2511 -8.2511 -8.2439 -8.2439 -3.2342 -3.2342 -3.2337 -3.2337 1.1851 1.1851 1.1854 1.1854 1.3812 1.3812 1.3814 1.3814 1.6264 1.6264 1.6392 1.6392 1.7859 1.7859 1.8006 1.8006 2.0282 2.0282 2.0292 2.0292 3.2671 3.2671 3.2715 3.2715 4.8364 4.8364 4.8454 4.8454 5.0777 5.0777 5.0801 5.0801 7.9488 7.9488 7.9550 7.9550 8.4452 8.4452 8.4492 8.4492 9.7470 9.7470 9.7526 9.7526 10.4597 10.4601 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 0.0000 0.0000 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 = 0.2500-0.1960 0.0000 ( 7990 PWs) bands (ev): -25.0169 -25.0169 -24.9827 -24.9827 -24.9672 -24.9672 -24.9409 -24.9409 -8.8022 -8.8022 -8.7709 -8.7709 -8.7414 -8.7414 -8.6340 -8.6340 -8.5654 -8.5654 -8.4849 -8.4849 -8.4528 -8.4528 -8.4362 -8.4362 -8.4265 -8.4265 -8.2903 -8.2903 -8.2636 -8.2636 -8.2438 -8.2438 -3.6834 -3.6834 -2.8022 -2.8022 0.5990 0.5990 0.9774 0.9774 1.0421 1.0421 1.2634 1.2634 1.4253 1.4253 1.8408 1.8408 1.8973 1.8973 2.1297 2.1297 2.3152 2.3152 2.4029 2.4029 3.3686 3.3686 4.1664 4.1664 4.6876 4.6876 4.7609 4.7609 5.1274 5.1274 5.4846 5.4846 7.1934 7.1934 7.6197 7.6197 8.1098 8.1098 8.5225 8.5225 8.8856 8.8856 9.3639 9.3639 9.7518 9.7519 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 0.0000 0.0000 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 = 0.2500-0.1960 0.2614 ( 8010 PWs) bands (ev): -25.0107 -25.0107 -24.9863 -24.9863 -24.9645 -24.9645 -24.9461 -24.9461 -8.7830 -8.7830 -8.7765 -8.7765 -8.7592 -8.7592 -8.6761 -8.6761 -8.5642 -8.5642 -8.4915 -8.4915 -8.4629 -8.4629 -8.4047 -8.4047 -8.3818 -8.3818 -8.3098 -8.3098 -8.2611 -8.2611 -8.2484 -8.2484 -3.5572 -3.5572 -2.9364 -2.9364 0.8010 0.8010 1.1052 1.1052 1.1534 1.1534 1.3806 1.3806 1.4393 1.4393 1.8145 1.8145 1.8966 1.8966 1.9757 1.9757 2.1436 2.1436 2.2503 2.2503 3.2855 3.2855 4.0598 4.0598 4.3156 4.3156 4.8129 4.8129 4.8694 4.8694 5.5020 5.5020 7.9134 7.9134 7.9561 7.9561 8.3956 8.3956 8.5628 8.5628 8.7665 8.7665 9.3711 9.3711 10.3623 10.4548 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 0.0000 0.0000 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 = 0.2500-0.1960-0.5227 ( 7994 PWs) bands (ev): -24.9971 -24.9971 -24.9971 -24.9971 -24.9567 -24.9567 -24.9567 -24.9567 -8.7957 -8.7957 -8.7859 -8.7859 -8.7248 -8.7248 -8.7161 -8.7161 -8.5528 -8.5528 -8.5271 -8.5271 -8.4267 -8.4267 -8.4049 -8.4049 -8.3576 -8.3576 -8.3350 -8.3350 -8.2591 -8.2591 -8.2399 -8.2399 -3.2510 -3.2510 -3.2501 -3.2501 1.1820 1.1820 1.1846 1.1846 1.3841 1.3841 1.3860 1.3860 1.6232 1.6232 1.6483 1.6483 1.7831 1.7831 1.8091 1.8091 2.0334 2.0334 2.0356 2.0356 3.3313 3.3313 3.3385 3.3385 4.5824 4.5824 4.5924 4.5924 5.2037 5.2037 5.2064 5.2064 8.1221 8.1221 8.1222 8.1222 8.6423 8.6423 8.6786 8.6786 9.6283 9.6283 9.6405 9.6405 10.2823 10.2824 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 0.0000 0.0000 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 =-0.5000-0.1228 0.0000 ( 8014 PWs) bands (ev): -25.0139 -25.0139 -24.9886 -24.9886 -24.9647 -24.9647 -24.9405 -24.9405 -8.7829 -8.7829 -8.7801 -8.7801 -8.7423 -8.7423 -8.6347 -8.6347 -8.5388 -8.5388 -8.5357 -8.5357 -8.4725 -8.4725 -8.4396 -8.4396 -8.3662 -8.3662 -8.3069 -8.3069 -8.2593 -8.2593 -8.2556 -8.2556 -3.6355 -3.6355 -2.8717 -2.8717 0.6328 0.6328 0.9810 0.9810 1.0607 1.0607 1.3155 1.3155 1.4393 1.4393 1.8562 1.8562 1.8997 1.8997 2.1300 2.1300 2.3171 2.3171 2.4059 2.4059 3.4007 3.4007 3.9424 3.9424 4.5540 4.5540 4.6115 4.6115 5.2532 5.2532 5.3365 5.3365 7.2660 7.2660 7.5570 7.5570 8.8035 8.8035 8.9929 8.9929 9.6212 9.6212 9.6789 9.6789 9.7513 9.7513 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 0.0000 0.0000 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 =-0.5000-0.1228 0.2614 ( 8014 PWs) bands (ev): -25.0087 -25.0087 -24.9887 -24.9887 -24.9647 -24.9647 -24.9456 -24.9456 -8.7900 -8.7900 -8.7762 -8.7762 -8.7448 -8.7448 -8.6725 -8.6725 -8.5452 -8.5452 -8.5088 -8.5088 -8.4674 -8.4674 -8.4380 -8.4380 -8.3570 -8.3570 -8.3173 -8.3173 -8.2652 -8.2652 -8.2384 -8.2384 -3.5209 -3.5209 -2.9759 -2.9759 0.8246 0.8246 1.0940 1.0940 1.1613 1.1613 1.3968 1.3968 1.4543 1.4543 1.8186 1.8186 1.8916 1.8916 1.9781 1.9781 2.1486 2.1486 2.2495 2.2495 3.1425 3.1425 3.6778 3.6778 4.7531 4.7531 4.8922 4.8922 5.1455 5.1455 5.3636 5.3636 7.4950 7.4950 7.9982 7.9982 8.1058 8.1058 8.5784 8.5784 9.3100 9.3100 9.7285 9.7285 9.9873 9.9873 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 0.0000 0.0000 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 =-0.5000-0.1228-0.5227 ( 8000 PWs) bands (ev): -24.9968 -24.9968 -24.9968 -24.9968 -24.9570 -24.9570 -24.9570 -24.9570 -8.7767 -8.7767 -8.7767 -8.7767 -8.7333 -8.7333 -8.7333 -8.7333 -8.5435 -8.5435 -8.5435 -8.5435 -8.4161 -8.4161 -8.4161 -8.4161 -8.3442 -8.3442 -8.3442 -8.3442 -8.2497 -8.2497 -8.2497 -8.2497 -3.2440 -3.2440 -3.2440 -3.2440 1.1798 1.1798 1.1798 1.1798 1.3836 1.3836 1.3836 1.3836 1.6207 1.6207 1.6207 1.6207 1.7974 1.7974 1.7974 1.7974 2.0348 2.0348 2.0348 2.0348 3.1131 3.1131 3.1131 3.1131 5.1675 5.1675 5.1675 5.1675 5.2425 5.2425 5.2425 5.2425 7.5338 7.5338 7.5338 7.5338 8.1776 8.1776 8.1776 8.1776 9.8604 9.8604 9.8604 9.8604 10.4843 10.4843 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 0.0000 0.0000 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 0.1346 0.0000 ( 8002 PWs) bands (ev): -25.0083 -25.0083 -24.9883 -24.9883 -24.9739 -24.9739 -24.9372 -24.9372 -8.7962 -8.7962 -8.7709 -8.7709 -8.7369 -8.7369 -8.6486 -8.6486 -8.5678 -8.5678 -8.5221 -8.5221 -8.4531 -8.4531 -8.4189 -8.4189 -8.4071 -8.4071 -8.2950 -8.2950 -8.2704 -8.2704 -8.2339 -8.2339 -3.6274 -3.6274 -2.8406 -2.8406 0.6201 0.6201 0.9791 0.9791 1.0586 1.0586 1.2948 1.2948 1.4415 1.4415 1.8602 1.8602 1.9002 1.9002 2.1320 2.1320 2.3097 2.3097 2.4063 2.4063 3.3561 3.3561 3.9653 3.9653 4.4900 4.4900 4.6446 4.6446 5.1831 5.1831 5.4949 5.4949 7.3081 7.3081 7.9942 7.9942 8.6786 8.6786 8.7923 8.7923 8.8384 8.8384 9.3791 9.3791 9.7481 9.7481 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 0.0000 0.0000 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 0.1346 0.2614 ( 8008 PWs) bands (ev): -25.0041 -25.0041 -24.9886 -24.9886 -24.9713 -24.9713 -24.9437 -24.9437 -8.7928 -8.7928 -8.7768 -8.7768 -8.7467 -8.7467 -8.6969 -8.6969 -8.5577 -8.5577 -8.4852 -8.4852 -8.4565 -8.4565 -8.4242 -8.4242 -8.3768 -8.3768 -8.3135 -8.3135 -8.2626 -8.2626 -8.2366 -8.2366 -3.5129 -3.5129 -2.9548 -2.9548 0.8157 0.8157 1.1004 1.1004 1.1619 1.1619 1.3896 1.3896 1.4538 1.4538 1.8232 1.8232 1.8919 1.8919 1.9762 1.9762 2.1440 2.1440 2.2475 2.2475 3.2425 3.2425 3.8586 3.8586 4.3784 4.3784 4.7088 4.7088 5.0860 5.0860 5.4412 5.4412 7.9290 7.9290 8.0610 8.0610 8.2647 8.2647 8.4841 8.4841 9.1294 9.1294 9.8734 9.8734 9.9453 9.9453 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 0.0000 0.0000 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 0.1346-0.5227 ( 8018 PWs) bands (ev): -24.9951 -24.9951 -24.9951 -24.9951 -24.9588 -24.9588 -24.9588 -24.9588 -8.7959 -8.7959 -8.7857 -8.7857 -8.7418 -8.7418 -8.7303 -8.7303 -8.5361 -8.5361 -8.5233 -8.5233 -8.4195 -8.4195 -8.3993 -8.3993 -8.3531 -8.3531 -8.3517 -8.3517 -8.2511 -8.2511 -8.2439 -8.2439 -3.2342 -3.2342 -3.2337 -3.2337 1.1851 1.1851 1.1854 1.1854 1.3812 1.3812 1.3814 1.3814 1.6264 1.6264 1.6392 1.6392 1.7859 1.7859 1.8006 1.8006 2.0282 2.0282 2.0292 2.0292 3.2671 3.2671 3.2715 3.2715 4.8364 4.8364 4.8454 4.8454 5.0777 5.0777 5.0801 5.0801 7.9488 7.9488 7.9550 7.9550 8.4452 8.4452 8.4492 8.4492 9.7470 9.7470 9.7526 9.7526 10.4598 10.4601 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 0.0000 0.0000 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 =-0.5000-0.6377 0.0000 ( 7980 PWs) bands (ev): -24.9977 -24.9977 -24.9887 -24.9887 -24.9863 -24.9863 -24.9348 -24.9348 -8.8011 -8.8011 -8.7735 -8.7735 -8.7158 -8.7158 -8.6789 -8.6789 -8.5771 -8.5771 -8.5093 -8.5093 -8.4509 -8.4509 -8.4373 -8.4373 -8.3964 -8.3964 -8.2942 -8.2942 -8.2696 -8.2696 -8.2227 -8.2227 -3.6180 -3.6180 -2.8108 -2.8108 0.6071 0.6071 0.9764 0.9764 1.0563 1.0563 1.2772 1.2772 1.4469 1.4469 1.8629 1.8629 1.9069 1.9069 2.1341 2.1341 2.3025 2.3025 2.4074 2.4074 3.3425 3.3425 3.7388 3.7388 4.7042 4.7042 4.7724 4.7724 5.0745 5.0745 5.6014 5.6014 7.2913 7.2913 8.1693 8.1693 8.4470 8.4470 8.6381 8.6381 8.8468 8.8468 9.7113 9.7113 9.7762 9.7762 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 0.0000 0.0000 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 =-0.5000-0.6377 0.2614 ( 7992 PWs) bands (ev): -24.9964 -24.9964 -24.9900 -24.9900 -24.9788 -24.9788 -24.9424 -24.9424 -8.7921 -8.7921 -8.7665 -8.7665 -8.7559 -8.7559 -8.7282 -8.7282 -8.5604 -8.5604 -8.4715 -8.4715 -8.4396 -8.4396 -8.4190 -8.4190 -8.3884 -8.3884 -8.3157 -8.3157 -8.2594 -8.2594 -8.2348 -8.2348 -3.5039 -3.5039 -2.9345 -2.9345 0.8082 0.8082 1.1079 1.1079 1.1612 1.1612 1.3831 1.3831 1.4548 1.4548 1.8275 1.8275 1.8950 1.8950 1.9742 1.9742 2.1388 2.1388 2.2445 2.2445 3.3489 3.3489 4.0923 4.0923 4.1158 4.1158 4.5913 4.5913 4.8850 4.8850 5.4255 5.4255 8.2618 8.2618 8.4730 8.4730 8.5154 8.5154 8.5320 8.5320 8.5764 8.5764 9.8802 9.8803 10.0963 10.0963 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 0.0000 0.0000 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 =-0.5000-0.6377-0.5227 ( 8016 PWs) bands (ev): -24.9932 -24.9932 -24.9932 -24.9932 -24.9606 -24.9606 -24.9606 -24.9606 -8.8000 -8.8000 -8.8000 -8.8000 -8.7438 -8.7438 -8.7438 -8.7438 -8.5163 -8.5163 -8.5163 -8.5163 -8.3969 -8.3969 -8.3969 -8.3969 -8.3661 -8.3661 -8.3661 -8.3661 -8.2448 -8.2448 -8.2448 -8.2448 -3.2238 -3.2238 -3.2238 -3.2238 1.1910 1.1910 1.1910 1.1910 1.3786 1.3786 1.3786 1.3786 1.6454 1.6454 1.6454 1.6454 1.7898 1.7898 1.7898 1.7898 2.0229 2.0229 2.0229 2.0229 3.4681 3.4681 3.4681 3.4681 4.6055 4.6055 4.6055 4.6055 4.8313 4.8313 4.8313 4.8313 8.3279 8.3279 8.3279 8.3279 8.8946 8.8946 8.8946 8.8946 9.6474 9.6474 9.6474 9.6474 10.2068 10.2068 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 0.0000 0.0000 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 6.3319 ev ! total energy = -431.98847123 Ry Harris-Foulkes estimate = -431.98847123 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -152.55519269 Ry hartree contribution = 109.64090286 Ry xc contribution = -98.46635137 Ry ewald contribution = -290.60783004 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file K2AgP.save init_run : 4.05s CPU 4.20s WALL ( 1 calls) electrons : 102.26s CPU 103.47s WALL ( 1 calls) Called by init_run: wfcinit : 3.56s CPU 3.62s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 86.30s CPU 87.33s WALL ( 10 calls) sum_band : 14.23s CPU 14.36s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.05s CPU 0.05s WALL ( 10 calls) newd : 1.78s CPU 1.81s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.39s CPU 0.38s WALL ( 630 calls) cegterg : 80.94s CPU 81.82s WALL ( 300 calls) Called by sum_band: sum_band:bec : 2.74s CPU 2.75s WALL ( 300 calls) addusdens : 1.38s CPU 1.40s WALL ( 10 calls) Called by *egterg: h_psi : 52.21s CPU 52.89s WALL ( 1499 calls) s_psi : 6.37s CPU 6.36s WALL ( 1499 calls) g_psi : 0.10s CPU 0.11s WALL ( 1169 calls) cdiaghg : 16.48s CPU 16.67s WALL ( 1439 calls) cegterg:over : 2.82s CPU 3.01s WALL ( 1169 calls) cegterg:upda : 2.69s CPU 2.63s WALL ( 1169 calls) cegterg:last : 0.84s CPU 0.86s WALL ( 300 calls) cdiaghg:chol : 1.01s CPU 0.98s WALL ( 1439 calls) cdiaghg:inve : 0.67s CPU 0.70s WALL ( 1439 calls) cdiaghg:para : 1.23s CPU 1.22s WALL ( 2878 calls) Called by h_psi: h_psi:vloc : 42.40s CPU 42.98s WALL ( 1499 calls) h_psi:vnl : 9.61s CPU 9.69s WALL ( 1499 calls) add_vuspsi : 5.24s CPU 5.33s WALL ( 1499 calls) General routines calbec : 5.87s CPU 5.89s WALL ( 1799 calls) fft : 0.13s CPU 0.12s WALL ( 304 calls) ffts : 0.02s CPU 0.02s WALL ( 80 calls) fftw : 47.62s CPU 47.97s WALL ( 318484 calls) interpolate : 0.05s CPU 0.06s WALL ( 80 calls) Parallel routines fft_scatter : 16.11s CPU 15.95s WALL ( 318868 calls) PWSCF : 1m51.94s CPU 1m56.13s WALL This run was terminated on: 19:15:34 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=