Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:57:54 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 62 62 17 2230 2230 324 Max 63 63 18 2235 2235 327 Sum 4497 4497 1241 160675 160675 23419 bravais-lattice index = 14 lattice parameter (alat) = 13.3037 a.u. unit-cell volume = 1662.4567 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 62.00 number of Kohn-Sham states= 74 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)= 13.303715 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.508490 celldm(5)= -0.494305 celldm(6)= 0.002795 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.002795 0.999996 0.000000 ) a(3) = ( -0.494305 -0.507110 0.706046 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.002795 0.698096 ) b(2) = ( 0.000000 1.000004 0.718242 ) b(3) = ( 0.000000 0.000000 1.416337 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Mn 15.00 54.93800 Mn( 1.00) K 9.00 39.09830 K( 1.00) Cl 7.00 35.45300 Cl( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2832675), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5665349), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500010 0.1795604), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500010 0.4628279), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500010 0.7460954), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500010 -0.3869745), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500010 -0.1037070), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000020 -0.3591208), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000020 -0.0758534), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000020 0.2074141), wk = 0.0250000 k( 12) = ( 0.2500000 -0.0006987 0.1745239), wk = 0.0250000 k( 13) = ( 0.2500000 -0.0006987 0.4577914), wk = 0.0250000 k( 14) = ( 0.2500000 -0.0006987 0.7410589), wk = 0.0250000 k( 15) = ( 0.2500000 -0.0006987 -0.3920110), wk = 0.0250000 k( 16) = ( 0.2500000 -0.0006987 -0.1087436), wk = 0.0250000 k( 17) = ( 0.2500000 0.2493022 0.3540843), wk = 0.0250000 k( 18) = ( 0.2500000 0.2493022 0.6373518), wk = 0.0250000 k( 19) = ( 0.2500000 0.2493022 0.9206193), wk = 0.0250000 k( 20) = ( 0.2500000 0.2493022 -0.2124506), wk = 0.0250000 k( 21) = ( 0.2500000 0.2493022 0.0708169), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5007007 -0.1845969), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5007007 0.0986705), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5007007 0.3819380), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5007007 -0.7511319), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5007007 -0.4678644), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2506997 -0.0050365), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2506997 0.2782310), wk = 0.0250000 k( 29) = ( 0.2500000 -0.2506997 0.5614984), wk = 0.0250000 k( 30) = ( 0.2500000 -0.2506997 -0.5715714), wk = 0.0250000 k( 31) = ( 0.2500000 -0.2506997 -0.2883040), wk = 0.0250000 k( 32) = ( -0.5000000 0.0013975 -0.3490478), wk = 0.0125000 k( 33) = ( -0.5000000 0.0013975 -0.0657804), wk = 0.0250000 k( 34) = ( -0.5000000 0.0013975 0.2174871), wk = 0.0250000 k( 35) = ( -0.5000000 0.2513985 -0.1694874), wk = 0.0250000 k( 36) = ( -0.5000000 0.2513985 0.1137801), wk = 0.0250000 k( 37) = ( -0.5000000 0.2513985 0.3970475), wk = 0.0250000 k( 38) = ( -0.5000000 0.2513985 -0.7360224), wk = 0.0250000 k( 39) = ( -0.5000000 0.2513985 -0.4527549), wk = 0.0250000 k( 40) = ( -0.5000000 -0.4986045 -0.7081687), wk = 0.0125000 k( 41) = ( -0.5000000 -0.4986045 -0.4249012), wk = 0.0250000 k( 42) = ( -0.5000000 -0.4986045 -0.1416337), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 12) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0250000 k( 15) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0250000 k( 16) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0250000 k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0250000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0250000 k( 30) = ( 0.2500000 -0.2500000 -0.4000000), wk = 0.0250000 k( 31) = ( 0.2500000 -0.2500000 -0.2000000), wk = 0.0250000 k( 32) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0125000 k( 33) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 34) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 35) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0250000 k( 38) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0250000 k( 39) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 42) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 160675 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 566, 74) NL pseudopotentials 0.88 Mb ( 283, 204) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2231) G-vector shells 0.02 Mb ( 2172) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.56 Mb ( 566, 296) Each subspace H/S matrix 0.04 Mb ( 49, 49) Each matrix 0.46 Mb ( 204, 2, 74) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 61.96128, renormalised to 62.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 10.4 secs per-process dynamical memory: 74.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.72E-04, avg # of iterations = 3.1 total cpu time spent up to now is 52.6 secs total energy = -596.03018372 Ry Harris-Foulkes estimate = -596.18379201 Ry estimated scf accuracy < 0.26324161 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-04, avg # of iterations = 4.3 total cpu time spent up to now is 76.0 secs total energy = -595.91343710 Ry Harris-Foulkes estimate = -596.13207666 Ry estimated scf accuracy < 0.57184258 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-04, avg # of iterations = 3.4 total cpu time spent up to now is 98.5 secs total energy = -595.78133711 Ry Harris-Foulkes estimate = -596.41404306 Ry estimated scf accuracy < 12.26262269 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-04, avg # of iterations = 2.2 total cpu time spent up to now is 117.7 secs total energy = -595.95843819 Ry Harris-Foulkes estimate = -596.46510165 Ry estimated scf accuracy < 12.87959084 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-04, avg # of iterations = 2.5 total cpu time spent up to now is 137.1 secs total energy = -596.07734477 Ry Harris-Foulkes estimate = -596.08827780 Ry estimated scf accuracy < 0.05993615 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-05, avg # of iterations = 1.1 total cpu time spent up to now is 154.0 secs total energy = -596.08212590 Ry Harris-Foulkes estimate = -596.08575198 Ry estimated scf accuracy < 0.03672925 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-05, avg # of iterations = 1.0 total cpu time spent up to now is 171.5 secs total energy = -596.08319721 Ry Harris-Foulkes estimate = -596.08520819 Ry estimated scf accuracy < 0.05785323 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-05, avg # of iterations = 1.0 total cpu time spent up to now is 188.3 secs total energy = -596.08399224 Ry Harris-Foulkes estimate = -596.08457384 Ry estimated scf accuracy < 0.01651328 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-05, avg # of iterations = 1.1 total cpu time spent up to now is 205.3 secs total energy = -596.08422549 Ry Harris-Foulkes estimate = -596.08447923 Ry estimated scf accuracy < 0.01155513 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-05, avg # of iterations = 1.0 total cpu time spent up to now is 222.2 secs total energy = -596.08428679 Ry Harris-Foulkes estimate = -596.08461458 Ry estimated scf accuracy < 0.02479563 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-05, avg # of iterations = 1.0 total cpu time spent up to now is 239.0 secs total energy = -596.08443712 Ry Harris-Foulkes estimate = -596.08446338 Ry estimated scf accuracy < 0.00060324 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.73E-07, avg # of iterations = 3.0 total cpu time spent up to now is 257.7 secs total energy = -596.08444740 Ry Harris-Foulkes estimate = -596.08447748 Ry estimated scf accuracy < 0.00038333 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-07, avg # of iterations = 1.7 total cpu time spent up to now is 275.0 secs total energy = -596.08442639 Ry Harris-Foulkes estimate = -596.08450272 Ry estimated scf accuracy < 0.00945705 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-07, avg # of iterations = 1.0 total cpu time spent up to now is 291.9 secs total energy = -596.08446275 Ry Harris-Foulkes estimate = -596.08446988 Ry estimated scf accuracy < 0.00025851 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-07, avg # of iterations = 1.0 total cpu time spent up to now is 308.7 secs total energy = -596.08446667 Ry Harris-Foulkes estimate = -596.08446716 Ry estimated scf accuracy < 0.00000508 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.19E-09, avg # of iterations = 4.0 total cpu time spent up to now is 330.7 secs total energy = -596.08446751 Ry Harris-Foulkes estimate = -596.08446788 Ry estimated scf accuracy < 0.00000235 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-09, avg # of iterations = 1.0 total cpu time spent up to now is 347.5 secs total energy = -596.08446759 Ry Harris-Foulkes estimate = -596.08446777 Ry estimated scf accuracy < 0.00000153 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-09, avg # of iterations = 1.0 total cpu time spent up to now is 364.4 secs total energy = -596.08446765 Ry Harris-Foulkes estimate = -596.08446771 Ry estimated scf accuracy < 0.00000104 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-09, avg # of iterations = 1.0 total cpu time spent up to now is 381.2 secs total energy = -596.08446767 Ry Harris-Foulkes estimate = -596.08446770 Ry estimated scf accuracy < 0.00000024 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-10, avg # of iterations = 1.6 total cpu time spent up to now is 398.5 secs total energy = -596.08446768 Ry Harris-Foulkes estimate = -596.08446769 Ry estimated scf accuracy < 0.00000017 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-10, avg # of iterations = 1.0 total cpu time spent up to now is 415.4 secs total energy = -596.08446767 Ry Harris-Foulkes estimate = -596.08446771 Ry estimated scf accuracy < 0.00000104 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-10, avg # of iterations = 1.0 total cpu time spent up to now is 432.2 secs total energy = -596.08446768 Ry Harris-Foulkes estimate = -596.08446769 Ry estimated scf accuracy < 0.00000003 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-11, avg # of iterations = 1.0 total cpu time spent up to now is 449.1 secs total energy = -596.08446769 Ry Harris-Foulkes estimate = -596.08446769 Ry estimated scf accuracy < 0.00000013 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-11, avg # of iterations = 1.0 total cpu time spent up to now is 466.1 secs total energy = -596.08446769 Ry Harris-Foulkes estimate = -596.08446769 Ry estimated scf accuracy < 0.00000013 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-11, avg # of iterations = 1.0 total cpu time spent up to now is 483.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20035 PWs) bands (ev): -74.8549 -74.8549 -74.8548 -74.8548 -44.6767 -44.6767 -44.6766 -44.6766 -43.5202 -43.5202 -43.5201 -43.5201 -43.4297 -43.4297 -43.4297 -43.4297 -28.2946 -28.2946 -28.2923 -28.2923 -13.7472 -13.7472 -13.6517 -13.6517 -11.9547 -11.9547 -11.9364 -11.9364 -11.7008 -11.7008 -11.6813 -11.6813 -11.6798 -11.6798 -11.6601 -11.6601 -3.1927 -3.1927 -2.4359 -2.4359 -1.9406 -1.9406 -1.8729 -1.8729 -1.6735 -1.6735 -1.5775 -1.5775 1.5714 1.5714 2.8349 2.8349 2.8619 2.8619 2.9332 2.9332 2.9876 2.9876 3.0999 3.0999 3.1593 3.1593 3.2370 3.2370 3.2513 3.2513 3.3277 3.3277 3.4596 3.4596 4.4598 4.4598 4.5902 4.5902 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 0.8934 0.8934 0.0963 0.0963 0.0004 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2833 ( 20056 PWs) bands (ev): -74.8554 -74.8554 -74.8550 -74.8550 -44.6767 -44.6767 -44.6766 -44.6766 -43.5203 -43.5203 -43.5201 -43.5201 -43.4297 -43.4297 -43.4297 -43.4297 -28.2944 -28.2944 -28.2925 -28.2925 -13.7505 -13.7505 -13.6639 -13.6639 -11.9481 -11.9481 -11.9342 -11.9342 -11.6969 -11.6969 -11.6837 -11.6837 -11.6659 -11.6659 -11.6544 -11.6544 -3.2102 -3.2102 -2.4281 -2.4281 -1.9639 -1.9639 -1.8774 -1.8774 -1.7441 -1.7441 -1.6244 -1.6244 1.8558 1.8558 2.8104 2.8104 2.8630 2.8630 2.9558 2.9558 2.9732 2.9732 3.0233 3.0233 3.1165 3.1165 3.1413 3.1413 3.2393 3.2393 3.3153 3.3153 3.4713 3.4713 4.3690 4.3690 5.1042 5.1042 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 0.9996 0.9996 0.7120 0.7120 0.2854 0.2854 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5665 ( 20085 PWs) bands (ev): -74.8562 -74.8562 -74.8555 -74.8555 -44.6767 -44.6767 -44.6766 -44.6766 -43.5203 -43.5203 -43.5201 -43.5201 -43.4297 -43.4297 -43.4297 -43.4297 -28.2938 -28.2938 -28.2930 -28.2930 -13.7553 -13.7553 -13.6840 -13.6840 -11.9375 -11.9375 -11.9312 -11.9312 -11.6914 -11.6914 -11.6825 -11.6825 -11.6478 -11.6478 -11.6450 -11.6450 -3.2380 -3.2380 -2.4161 -2.4161 -2.0249 -2.0249 -1.9617 -1.9617 -1.7710 -1.7710 -1.6641 -1.6641 2.4209 2.4209 2.6519 2.6519 2.7969 2.7969 2.8764 2.8764 3.0623 3.0623 3.0776 3.0776 3.1163 3.1163 3.1961 3.1961 3.2416 3.2416 3.3232 3.3232 3.5424 3.5424 4.1447 4.1447 4.3947 4.3947 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 0.9925 0.9925 0.9774 0.9774 0.7152 0.7152 0.0071 0.0071 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.1796 ( 20053 PWs) bands (ev): -74.8553 -74.8553 -74.8549 -74.8549 -44.6767 -44.6767 -44.6766 -44.6766 -43.5202 -43.5202 -43.5201 -43.5201 -43.4297 -43.4297 -43.4297 -43.4297 -28.2944 -28.2944 -28.2925 -28.2925 -13.7404 -13.7404 -13.6714 -13.6714 -11.9491 -11.9491 -11.9354 -11.9354 -11.6985 -11.6985 -11.6837 -11.6837 -11.6684 -11.6684 -11.6541 -11.6541 -3.1049 -3.1049 -2.5774 -2.5774 -1.9339 -1.9339 -1.8669 -1.8669 -1.7579 -1.7579 -1.6238 -1.6238 1.8838 1.8838 2.8824 2.8824 2.9108 2.9108 2.9517 2.9517 2.9835 2.9835 3.0396 3.0396 3.1396 3.1396 3.1555 3.1555 3.1818 3.1818 3.2435 3.2435 3.5440 3.5440 4.7220 4.7220 4.8413 4.8413 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 0.9986 0.9986 0.3114 0.3114 0.1233 0.1233 0.0200 0.0200 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.4628 ( 20071 PWs) bands (ev): -74.8562 -74.8562 -74.8547 -74.8547 -44.6767 -44.6767 -44.6766 -44.6766 -43.5202 -43.5202 -43.5201 -43.5201 -43.4297 -43.4297 -43.4297 -43.4297 -28.2941 -28.2941 -28.2928 -28.2928 -13.7426 -13.7426 -13.6879 -13.6879 -11.9410 -11.9410 -11.9334 -11.9334 -11.6938 -11.6938 -11.6848 -11.6848 -11.6535 -11.6535 -11.6468 -11.6468 -3.1325 -3.1325 -2.5613 -2.5613 -1.9743 -1.9743 -1.9124 -1.9124 -1.7869 -1.7869 -1.6718 -1.6718 2.3558 2.3558 2.6469 2.6469 2.8514 2.8514 2.9208 2.9208 3.0434 3.0434 3.0543 3.0543 3.1201 3.1201 3.1432 3.1432 3.1938 3.1938 3.2508 3.2508 3.6158 3.6158 4.4820 4.4820 5.0179 5.0179 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 0.9981 0.9981 0.9958 0.9958 0.6558 0.6558 0.2577 0.2577 0.0084 0.0084 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.7461 ( 20092 PWs) bands (ev): -74.8564 -74.8564 -74.8557 -74.8557 -44.6767 -44.6767 -44.6766 -44.6766 -43.5203 -43.5203 -43.5202 -43.5202 -43.4297 -43.4297 -43.4297 -43.4297 -28.2936 -28.2936 -28.2932 -28.2932 -13.7411 -13.7411 -13.6958 -13.6958 -11.9363 -11.9363 -11.9339 -11.9339 -11.6898 -11.6898 -11.6846 -11.6846 -11.6502 -11.6502 -11.6461 -11.6461 -3.1442 -3.1442 -2.5540 -2.5540 -1.9946 -1.9946 -1.9661 -1.9661 -1.7437 -1.7437 -1.6967 -1.6967 2.5267 2.5267 2.6148 2.6148 2.8353 2.8353 2.9249 2.9249 3.0471 3.0471 3.0695 3.0695 3.1411 3.1411 3.1663 3.1663 3.2223 3.2223 3.2646 3.2646 3.8526 3.8526 4.1643 4.1643 4.3886 4.3886 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 0.9975 0.9975 0.9874 0.9874 0.2886 0.2886 0.0599 0.0599 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.3870 ( 20103 PWs) bands (ev): -74.8568 -74.8568 -74.8558 -74.8558 -44.6767 -44.6767 -44.6766 -44.6766 -43.5203 -43.5203 -43.5202 -43.5202 -43.4298 -43.4298 -43.4297 -43.4297 -28.2939 -28.2939 -28.2930 -28.2930 -13.7390 -13.7390 -13.6832 -13.6832 -11.9427 -11.9427 -11.9354 -11.9354 -11.6924 -11.6924 -11.6859 -11.6859 -11.6582 -11.6582 -11.6545 -11.6545 -3.1244 -3.1244 -2.5652 -2.5652 -1.9570 -1.9570 -1.8971 -1.8971 -1.7529 -1.7529 -1.6779 -1.6779 2.2211 2.2211 2.7057 2.7057 2.8683 2.8683 2.9150 2.9150 3.0209 3.0209 3.0374 3.0374 3.1110 3.1110 3.1405 3.1405 3.1836 3.1836 3.2449 3.2449 3.5834 3.5834 4.5310 4.5310 5.2822 5.2822 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 0.9996 0.9996 0.9988 0.9988 0.7875 0.7875 0.2975 0.2975 0.0175 0.0175 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.1037 ( 20076 PWs) bands (ev): -74.8560 -74.8560 -74.8555 -74.8555 -44.6767 -44.6767 -44.6766 -44.6766 -43.5202 -43.5202 -43.5201 -43.5201 -43.4297 -43.4297 -43.4297 -43.4297 -28.2944 -28.2944 -28.2925 -28.2925 -13.7382 -13.7382 -13.6684 -13.6684 -11.9504 -11.9504 -11.9365 -11.9365 -11.6965 -11.6965 -11.6863 -11.6863 -11.6707 -11.6707 -11.6586 -11.6586 -3.0999 -3.0999 -2.5800 -2.5800 -1.9390 -1.9390 -1.8647 -1.8647 -1.7061 -1.7061 -1.6318 -1.6318 1.8168 1.8168 2.8809 2.8809 2.9052 2.9052 2.9620 2.9620 2.9946 2.9946 3.0459 3.0459 3.1429 3.1429 3.1568 3.1568 3.2072 3.2072 3.2446 3.2446 3.5296 3.5296 4.6188 4.6188 4.8713 4.8713 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 0.9999 0.9999 0.9978 0.9978 0.2626 0.2626 0.1136 0.1136 0.0031 0.0031 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.3591 ( 20096 PWs) bands (ev): -74.8560 -74.8560 -74.8560 -74.8560 -44.6767 -44.6767 -44.6766 -44.6766 -43.5202 -43.5202 -43.5202 -43.5202 -43.4297 -43.4297 -43.4297 -43.4297 -28.2942 -28.2942 -28.2927 -28.2927 -13.7231 -13.7231 -13.7013 -13.7013 -11.9429 -11.9429 -11.9354 -11.9354 -11.6953 -11.6953 -11.6870 -11.6870 -11.6564 -11.6564 -11.6485 -11.6485 -2.8898 -2.8898 -2.8432 -2.8432 -1.9127 -1.9127 -1.8704 -1.8704 -1.8375 -1.8375 -1.6757 -1.6757 2.4708 2.4708 2.4902 2.4902 2.9642 2.9642 2.9979 2.9979 3.0339 3.0339 3.0398 3.0398 3.0890 3.0890 3.1014 3.1014 3.1287 3.1287 3.1299 3.1299 4.0402 4.0402 4.3281 4.3281 5.5413 5.5413 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 0.9999 0.9999 0.9991 0.9991 0.9986 0.9986 0.9491 0.9491 0.8821 0.8821 0.5018 0.5018 0.4804 0.4804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.0759 ( 20090 PWs) bands (ev): -74.8560 -74.8560 -74.8559 -74.8559 -44.6767 -44.6767 -44.6766 -44.6766 -43.5202 -43.5202 -43.5202 -43.5202 -43.4297 -43.4297 -43.4297 -43.4297 -28.2941 -28.2941 -28.2928 -28.2928 -13.7208 -13.7208 -13.7019 -13.7019 -11.9429 -11.9429 -11.9356 -11.9356 -11.6931 -11.6931 -11.6864 -11.6864 -11.6602 -11.6602 -11.6508 -11.6508 -2.8900 -2.8900 -2.8419 -2.8419 -1.9496 -1.9496 -1.8840 -1.8840 -1.7735 -1.7735 -1.6739 -1.6739 2.2150 2.2150 2.8001 2.8001 2.9537 2.9537 2.9841 2.9841 3.0154 3.0154 3.0529 3.0529 3.0803 3.0803 3.1033 3.1033 3.1468 3.1468 3.2135 3.2135 4.0312 4.0312 4.4389 4.4389 4.7432 4.7432 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 0.9998 0.9998 0.9963 0.9963 0.9726 0.9726 0.8672 0.8672 0.2106 0.2106 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2074 ( 20091 PWs) bands (ev): -74.8564 -74.8564 -74.8556 -74.8556 -44.6767 -44.6767 -44.6766 -44.6766 -43.5202 -43.5202 -43.5202 -43.5202 -43.4297 -43.4297 -43.4297 -43.4297 -28.2937 -28.2937 -28.2932 -28.2932 -13.7138 -13.7138 -13.7059 -13.7059 -11.9416 -11.9416 -11.9382 -11.9382 -11.6903 -11.6903 -11.6887 -11.6887 -11.6603 -11.6603 -11.6556 -11.6556 -2.8771 -2.8771 -2.8536 -2.8536 -1.9316 -1.9316 -1.8904 -1.8904 -1.7369 -1.7369 -1.7070 -1.7070 2.3075 2.3075 2.6635 2.6635 2.9842 2.9842 2.9891 2.9891 3.0272 3.0272 3.0439 3.0439 3.0793 3.0793 3.0976 3.0976 3.1268 3.1268 3.1564 3.1564 4.1074 4.1074 4.2520 4.2520 5.1427 5.1427 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 0.9994 0.9994 0.9981 0.9981 0.9744 0.9744 0.9084 0.9084 0.5375 0.5375 0.1160 0.1160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0007 0.1745 ( 20087 PWs) bands (ev): -74.8563 -74.8563 -74.8557 -74.8557 -44.6767 -44.6767 -44.6766 -44.6766 -43.5203 -43.5203 -43.5201 -43.5201 -43.4297 -43.4297 -43.4297 -43.4297 -28.2943 -28.2943 -28.2926 -28.2926 -13.7382 -13.7382 -13.6709 -13.6709 -11.9491 -11.9491 -11.9364 -11.9364 -11.6953 -11.6953 -11.6870 -11.6870 -11.6683 -11.6683 -11.6582 -11.6582 -3.1041 -3.1041 -2.5774 -2.5774 -1.9403 -1.9403 -1.8666 -1.8666 -1.7117 -1.7117 -1.6476 -1.6476 1.8820 1.8820 2.8743 2.8743 2.9009 2.9009 2.9605 2.9605 2.9928 2.9928 3.0105 3.0105 3.1369 3.1369 3.1495 3.1495 3.1931 3.1931 3.2390 3.2390 3.5373 3.5373 4.6672 4.6672 4.9072 4.9072 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 0.9998 0.9998 0.3556 0.3556 0.1794 0.1794 0.0088 0.0088 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0007 0.4578 ( 20116 PWs) bands (ev): -74.8570 -74.8570 -74.8562 -74.8562 -44.6767 -44.6767 -44.6766 -44.6766 -43.5203 -43.5203 -43.5202 -43.5202 -43.4298 -43.4298 -43.4297 -43.4297 -28.2937 -28.2937 -28.2932 -28.2932 -13.7395 -13.7395 -13.6876 -13.6876 -11.9404 -11.9404 -11.9350 -11.9350 -11.6915 -11.6915 -11.6852 -11.6852 -11.6547 -11.6547 -11.6528 -11.6528 -3.1315 -3.1315 -2.5612 -2.5612 -1.9664 -1.9664 -1.9209 -1.9209 -1.7533 -1.7533 -1.6848 -1.6848 2.3539 2.3539 2.6364 2.6364 2.8574 2.8574 2.9162 2.9162 3.0366 3.0366 3.0502 3.0502 3.1115 3.1115 3.1399 3.1399 3.1868 3.1868 3.2466 3.2466 3.6130 3.6130 4.4684 4.4684 5.0023 5.0023 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 0.9989 0.9989 0.9969 0.9969 0.7807 0.7807 0.3076 0.3076 0.0139 0.0139 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0007 0.7411 ( 20105 PWs) bands (ev): -74.8566 -74.8566 -74.8561 -74.8561 -44.6767 -44.6767 -44.6766 -44.6766 -43.5203 -43.5203 -43.5202 -43.5202 -43.4297 -43.4297 -43.4297 -43.4297 -28.2938 -28.2938 -28.2931 -28.2931 -13.7417 -13.7417 -13.6958 -13.6958 -11.9366 -11.9366 -11.9334 -11.9334 -11.6901 -11.6901 -11.6847 -11.6847 -11.6499 -11.6499 -11.6450 -11.6450 -3.1445 -3.1445 -2.5540 -2.5540 -1.9982 -1.9982 -1.9633 -1.9633 -1.7489 -1.7489 -1.6942 -1.6942 2.5270 2.5270 2.6158 2.6158 2.8322 2.8322 2.9253 2.9253 3.0481 3.0481 3.0677 3.0677 3.1408 3.1408 3.1653 3.1653 3.2212 3.2212 3.2632 3.2632 3.8489 3.8489 4.1793 4.1793 4.3805 4.3805 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 0.9973 0.9973 0.9889 0.9889 0.2937 0.2937 0.0643 0.0643 0.0011 0.0011 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0007-0.3920 ( 20062 PWs) bands (ev): -74.8558 -74.8558 -74.8547 -74.8547 -44.6767 -44.6767 -44.6766 -44.6766 -43.5202 -43.5202 -43.5201 -43.5201 -43.4297 -43.4297 -43.4297 -43.4297 -28.2942 -28.2942 -28.2927 -28.2927 -13.7423 -13.7423 -13.6836 -13.6836 -11.9431 -11.9431 -11.9338 -11.9338 -11.6954 -11.6954 -11.6847 -11.6847 -11.6566 -11.6566 -11.6483 -11.6483 -3.1257 -3.1257 -2.5653 -2.5653 -1.9607 -1.9607 -1.8874 -1.8874 -1.7983 -1.7983 -1.6608 -1.6608 2.2229 2.2229 2.7184 2.7184 2.8594 2.8594 2.9192 2.9192 3.0281 3.0281 3.0449 3.0449 3.1203 3.1203 3.1424 3.1424 3.1897 3.1897 3.2472 3.2472 3.5879 3.5879 4.5450 4.5450 5.2787 5.2787 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 0.9994 0.9994 0.9979 0.9979 0.6518 0.6518 0.2695 0.2695 0.0113 0.0113 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0007-0.1087 ( 20045 PWs) bands (ev): -74.8553 -74.8553 -74.8545 -74.8545 -44.6767 -44.6767 -44.6766 -44.6766 -43.5202 -43.5202 -43.5201 -43.5201 -43.4297 -43.4297 -43.4297 -43.4297 -28.2945 -28.2945 -28.2924 -28.2924 -13.7396 -13.7396 -13.6687 -13.6687 -11.9504 -11.9504 -11.9359 -11.9359 -11.6987 -11.6987 -11.6835 -11.6835 -11.6714 -11.6714 -11.6560 -11.6560 -3.1003 -3.1003 -2.5800 -2.5800 -1.9340 -1.9340 -1.8665 -1.8665 -1.7361 -1.7361 -1.6154 -1.6154 1.8182 1.8182 2.8844 2.8844 2.9108 2.9108 2.9655 2.9655 2.9873 2.9873 3.0641 3.0641 3.1460 3.1460 3.1644 3.1644 3.1951 3.1951 3.2464 3.2464 3.5357 3.5357 4.6481 4.6481 4.8345 4.8345 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 0.9915 0.9915 0.2200 0.2200 0.0680 0.0680 0.0076 0.0076 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2493 0.3541 ( 20094 PWs) bands (ev): -74.8562 -74.8562 -74.8558 -74.8558 -44.6767 -44.6767 -44.6766 -44.6766 -43.5202 -43.5202 -43.5202 -43.5202 -43.4297 -43.4297 -43.4297 -43.4297 -28.2940 -28.2940 -28.2929 -28.2929 -13.7194 -13.7194 -13.7025 -13.7025 -11.9428 -11.9428 -11.9359 -11.9359 -11.6921 -11.6921 -11.6867 -11.6867 -11.6611 -11.6611 -11.6519 -11.6519 -2.8885 -2.8885 -2.8431 -2.8431 -1.9528 -1.9528 -1.8849 -1.8849 -1.7610 -1.7610 -1.6771 -1.6771 2.2027 2.2027 2.8144 2.8144 2.9544 2.9544 2.9821 2.9821 3.0153 3.0153 3.0509 3.0509 3.0789 3.0789 3.1021 3.1021 3.1472 3.1472 3.2262 3.2262 4.0415 4.0415 4.4558 4.4558 4.6584 4.6584 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 0.9998 0.9998 0.9968 0.9968 0.9752 0.9752 0.8772 0.8772 0.2061 0.2061 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2493 0.6374 ( 20109 PWs) bands (ev): -74.8565 -74.8565 -74.8563 -74.8563 -44.6767 -44.6767 -44.6766 -44.6766 -43.5202 -43.5202 -43.5202 -43.5202 -43.4298 -43.4298 -43.4297 -43.4297 -28.2935 -28.2935 -28.2933 -28.2933 -13.7232 -13.7232 -13.7199 -13.7199 -11.9340 -11.9340 -11.9329 -11.9329 -11.6870 -11.6870 -11.6860 -11.6860 -11.6455 -11.6455 -11.6440 -11.6440 -2.8725 -2.8725 -2.8650 -2.8650 -2.0092 -2.0092 -1.9972 -1.9972 -1.7231 -1.7231 -1.7100 -1.7100 2.5614 2.5614 2.5905 2.5905 2.9798 2.9798 2.9851 2.9851 3.0581 3.0581 3.0694 3.0694 3.1074 3.1074 3.1197 3.1197 3.2081 3.2081 3.2243 3.2243 4.0339 4.0339 4.1326 4.1326 4.5910 4.5910 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 0.9945 0.9945 0.9875 0.9875 0.8283 0.8283 0.6615 0.6615 0.0029 0.0029 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2493 0.9206 ( 20103 PWs) bands (ev): -74.8564 -74.8564 -74.8561 -74.8561 -44.6767 -44.6767 -44.6766 -44.6766 -43.5202 -43.5202 -43.5202 -43.5202 -43.4297 -43.4297 -43.4297 -43.4297 -28.2938 -28.2938 -28.2931 -28.2931 -13.7226 -13.7226 -13.7124 -13.7124 -11.9375 -11.9375 -11.9339 -11.9339 -11.6891 -11.6891 -11.6861 -11.6861 -11.6517 -11.6517 -11.6468 -11.6468 -2.8800 -2.8800 -2.8552 -2.8552 -1.9888 -1.9888 -1.9505 -1.9505 -1.7426 -1.7426 -1.6968 -1.6968 2.4163 2.4163 2.6742 2.6742 2.9712 2.9712 2.9884 2.9884 3.0392 3.0392 3.0620 3.0620 3.0941 3.0941 3.1161 3.1161 3.1481 3.1481 3.2248 3.2248 4.0324 4.0324 4.2789 4.2789 4.6104 4.6104 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 0.9986 0.9986 0.9927 0.9927 0.9275 0.9275 0.7174 0.7174 0.1948 0.1948 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2493-0.2125 ( 20083 PWs) bands (ev): -74.8563 -74.8563 -74.8553 -74.8553 -44.6767 -44.6767 -44.6766 -44.6766 -43.5202 -43.5202 -43.5202 -43.5202 -43.4297 -43.4297 -43.4297 -43.4297 -28.2943 -28.2943 -28.2927 -28.2927 -13.7157 -13.7157 -13.6930 -13.6930 -11.9482 -11.9482 -11.9381 -11.9381 -11.6953 -11.6953 -11.6868 -11.6868 -11.6704 -11.6704 -11.6572 -11.6572 -2.8963 -2.8963 -2.8315 -2.8315 -1.9212 -1.9212 -1.8465 -1.8465 -1.7483 -1.7483 -1.6510 -1.6510 2.0125 2.0125 2.9202 2.9202 2.9416 2.9416 2.9680 2.9680 3.0165 3.0165 3.0520 3.0520 3.0941 3.0941 3.0992 3.0992 3.1642 3.1642 3.2302 3.2302 4.0304 4.0304 4.6789 4.6789 4.7398 4.7398 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 0.9997 0.9997 0.9965 0.9965 0.9277 0.9277 0.8985 0.8985 0.0692 0.0692 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2493 0.0708 ( 20088 PWs) bands (ev): -74.8566 -74.8566 -74.8552 -74.8552 -44.6767 -44.6767 -44.6766 -44.6766 -43.5202 -43.5202 -43.5202 -43.5202 -43.4297 -43.4297 -43.4297 -43.4297 -28.2944 -28.2944 -28.2925 -28.2925 -13.7132 -13.7132 -13.6872 -13.6872 -11.9517 -11.9517 -11.9394 -11.9394 -11.6974 -11.6974 -11.6863 -11.6863 -11.6766 -11.6766 -11.6605 -11.6605 -2.9011 -2.9011 -2.8244 -2.8244 -1.9095 -1.9095 -1.8363 -1.8363 -1.7246 -1.7246 -1.6262 -1.6262 1.9026 1.9026 2.9100 2.9100 2.9412 2.9412 2.9688 2.9688 3.0221 3.0221 3.0538 3.0538 3.0953 3.0953 3.1751 3.1751 3.1788 3.1788 3.2354 3.2354 4.0148 4.0148 4.8385 4.8385 4.8976 4.8976 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 0.9996 0.9996 0.9960 0.9960 0.9216 0.9216 0.0322 0.0322 0.0248 0.0248 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5007-0.1846 ( 20082 PWs) bands (ev): -74.8560 -74.8560 -74.8555 -74.8555 -44.6767 -44.6767 -44.6766 -44.6766 -43.5202 -43.5202 -43.5201 -43.5201 -43.4297 -43.4297 -43.4297 -43.4297 -28.2940 -28.2940 -28.2929 -28.2929 -13.7425 -13.7425 -13.6915 -13.6915 -11.9391 -11.9391 -11.9331 -11.9331 -11.6923 -11.6923 -11.6848 -11.6848 -11.6514 -11.6514 -11.6456 -11.6456 -3.1383 -3.1383 -2.5578 -2.5578 -1.9870 -1.9870 -1.9352 -1.9352 -1.7722 -1.7722 -1.6815 -1.6815 2.4750 2.4750 2.5911 2.5911 2.8450 2.8450 2.9225 2.9225 3.0538 3.0538 3.0593 3.0593 3.1339 3.1339 3.1455 3.1455 3.1984 3.1984 3.2520 3.2520 3.6635 3.6635 4.4300 4.4300 4.6952 4.6952 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 0.9960 0.9960 0.9940 0.9940 0.4084 0.4084 0.2270 0.2270 0.0060 0.0060 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5007 0.0987 ( 20084 PWs) bands (ev): -74.8563 -74.8563 -74.8554 -74.8554 -44.6767 -44.6767 -44.6766 -44.6766 -43.5202 -43.5202 -43.5202 -43.5202 -43.4297 -43.4297 -43.4297 -43.4297 -28.2937 -28.2937 -28.2932 -28.2932 -13.7429 -13.7429 -13.6919 -13.6919 -11.9380 -11.9380 -11.9331 -11.9331 -11.6905 -11.6905 -11.6841 -11.6841 -11.6503 -11.6503 -11.6486 -11.6486 -3.1338 -3.1338 -2.5612 -2.5612 -1.9963 -1.9963 -1.9511 -1.9511 -1.7540 -1.7540 -1.6814 -1.6814 2.4238 2.4238 2.6393 2.6393 2.8522 2.8522 2.9270 2.9270 3.0559 3.0559 3.0695 3.0695 3.1330 3.1330 3.1599 3.1599 3.2108 3.2108 3.2516 3.2516 3.6389 3.6389 4.2904 4.2904 4.6433 4.6433 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 0.9953 0.9953 0.9874 0.9874 0.4241 0.4241 0.0926 0.0926 0.0024 0.0024 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5007 0.3819 ( 20082 PWs) bands (ev): -74.8563 -74.8563 -74.8552 -74.8552 -44.6767 -44.6767 -44.6766 -44.6766 -43.5203 -43.5203 -43.5201 -43.5201 -43.4297 -43.4297 -43.4297 -43.4297 -28.2937 -28.2937 -28.2932 -28.2932 -13.7273 -13.7273 -13.6899 -13.6899 -11.9413 -11.9413 -11.9401 -11.9401 -11.6928 -11.6928 -11.6864 -11.6864 -11.6634 -11.6634 -11.6551 -11.6551 -3.1541 -3.1541 -2.5415 -2.5415 -1.9222 -1.9222 -1.8803 -1.8803 -1.7383 -1.7383 -1.7165 -1.7165 2.3501 2.3501 2.7109 2.7109 2.8529 2.8529 2.8993 2.8993 2.9957 2.9957 3.0178 3.0178 3.1298 3.1298 3.1510 3.1510 3.2004 3.2004 3.2590 3.2590 3.7915 3.7915 4.7140 4.7140 4.9594 4.9594 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 0.9999 0.9999 0.9997 0.9997 0.4829 0.4829 0.1634 0.1634 0.0052 0.0052 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5007-0.7511 ( 20098 PWs) bands (ev): -74.8566 -74.8566 -74.8557 -74.8557 -44.6767 -44.6767 -44.6766 -44.6766 -43.5203 -43.5203 -43.5202 -43.5202 -43.4297 -43.4297 -43.4297 -43.4297 -28.2941 -28.2941 -28.2928 -28.2928 -13.7163 -13.7163 -13.6892 -13.6892 -11.9475 -11.9475 -11.9409 -11.9409 -11.6947 -11.6947 -11.6885 -11.6885 -11.6717 -11.6717 -11.6586 -11.6586 -3.1705 -3.1705 -2.5262 -2.5262 -1.8996 -1.8996 -1.8281 -1.8281 -1.7590 -1.7590 -1.6760 -1.6760 2.1650 2.1650 2.8024 2.8024 2.8521 2.8521 2.9136 2.9136 2.9876 2.9876 3.0225 3.0225 3.1613 3.1613 3.1994 3.1994 3.2294 3.2294 3.2707 3.2707 4.1896 4.1896 4.6791 4.6791 4.8135 4.8135 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 0.9996 0.9996 0.0839 0.0839 0.0056 0.0056 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5007-0.4679 ( 20108 PWs) bands (ev): -74.8567 -74.8567 -74.8559 -74.8559 -44.6767 -44.6767 -44.6766 -44.6766 -43.5203 -43.5203 -43.5202 -43.5202 -43.4297 -43.4297 -43.4297 -43.4297 -28.2941 -28.2941 -28.2928 -28.2928 -13.7270 -13.7270 -13.6890 -13.6890 -11.9447 -11.9447 -11.9382 -11.9382 -11.6949 -11.6949 -11.6881 -11.6881 -11.6632 -11.6632 -11.6525 -11.6525 -3.1609 -3.1609 -2.5361 -2.5361 -1.8984 -1.8984 -1.8511 -1.8511 -1.8158 -1.8158 -1.6775 -1.6775 2.2846 2.2846 2.7756 2.7756 2.8369 2.8369 2.8967 2.8967 2.9937 2.9937 3.0061 3.0061 3.1438 3.1438 3.1668 3.1668 3.2039 3.2039 3.2614 3.2614 3.8674 3.8674 4.7304 4.7304 5.1270 5.1270 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 0.9999 0.9999 0.2501 0.2501 0.0578 0.0578 0.0040 0.0040 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2507-0.0050 ( 20071 PWs) bands (ev): -74.8558 -74.8558 -74.8552 -74.8552 -44.6767 -44.6767 -44.6766 -44.6766 -43.5203 -43.5203 -43.5201 -43.5201 -43.4297 -43.4297 -43.4297 -43.4297 -28.2942 -28.2942 -28.2927 -28.2927 -13.7519 -13.7519 -13.6695 -13.6695 -11.9452 -11.9452 -11.9333 -11.9333 -11.6954 -11.6954 -11.6834 -11.6834 -11.6608 -11.6608 -11.6518 -11.6518 -3.2180 -3.2180 -2.4247 -2.4247 -1.9805 -1.9805 -1.8849 -1.8849 -1.7680 -1.7680 -1.6374 -1.6374 1.9956 1.9956 2.7898 2.7898 2.8575 2.8575 2.8872 2.8872 2.9950 2.9950 3.0338 3.0338 3.1212 3.1212 3.1305 3.1305 3.2367 3.2367 3.3178 3.3178 3.4786 3.4786 4.3047 4.3047 5.3304 5.3304 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 0.9999 0.9999 0.9991 0.9991 0.6358 0.6358 0.4692 0.4692 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2507 0.2782 ( 20114 PWs) bands (ev): -74.8568 -74.8568 -74.8563 -74.8563 -44.6767 -44.6767 -44.6766 -44.6766 -43.5203 -43.5203 -43.5201 -43.5201 -43.4298 -43.4298 -43.4297 -43.4297 -28.2938 -28.2938 -28.2931 -28.2931 -13.7457 -13.7457 -13.6730 -13.6730 -11.9439 -11.9439 -11.9361 -11.9361 -11.6941 -11.6941 -11.6854 -11.6854 -11.6589 -11.6589 -11.6567 -11.6567 -3.2327 -3.2327 -2.4150 -2.4150 -1.9392 -1.9392 -1.8935 -1.8935 -1.7488 -1.7488 -1.6865 -1.6865 2.2402 2.2402 2.6553 2.6553 2.8061 2.8061 2.8503 2.8503 3.0156 3.0156 3.0388 3.0388 3.0827 3.0827 3.1262 3.1262 3.1444 3.1444 3.3171 3.3171 3.4932 3.4932 4.8464 4.8464 5.2936 5.2936 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 0.9998 0.9998 0.9987 0.9987 0.9673 0.9673 0.5479 0.5479 0.2413 0.2413 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2507 0.5615 ( 20111 PWs) bands (ev): -74.8565 -74.8565 -74.8564 -74.8564 -44.6767 -44.6767 -44.6766 -44.6766 -43.5203 -43.5203 -43.5202 -43.5202 -43.4297 -43.4297 -43.4297 -43.4297 -28.2937 -28.2937 -28.2932 -28.2932 -13.7390 -13.7390 -13.6806 -13.6806 -11.9406 -11.9406 -11.9393 -11.9393 -11.6934 -11.6934 -11.6851 -11.6851 -11.6619 -11.6619 -11.6535 -11.6535 -3.2575 -3.2575 -2.3993 -2.3993 -1.9317 -1.9317 -1.8944 -1.8944 -1.7463 -1.7463 -1.7125 -1.7125 2.4162 2.4162 2.7092 2.7092 2.7797 2.7797 2.8352 2.8352 2.9798 2.9798 3.0305 3.0305 3.1242 3.1242 3.1393 3.1393 3.2313 3.2313 3.3269 3.3269 3.6289 3.6289 4.7283 4.7283 4.9387 4.9387 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 0.9993 0.9993 0.5840 0.5840 0.3171 0.3171 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2507-0.5716 ( 20103 PWs) bands (ev): -74.8566 -74.8566 -74.8559 -74.8559 -44.6767 -44.6767 -44.6766 -44.6766 -43.5203 -43.5203 -43.5201 -43.5201 -43.4298 -43.4298 -43.4297 -43.4297 -28.2940 -28.2940 -28.2929 -28.2929 -13.7419 -13.7419 -13.6809 -13.6809 -11.9420 -11.9420 -11.9368 -11.9368 -11.6941 -11.6941 -11.6868 -11.6868 -11.6584 -11.6584 -11.6496 -11.6496 -3.2583 -3.2583 -2.3992 -2.3992 -1.9315 -1.9315 -1.8937 -1.8937 -1.7898 -1.7898 -1.6895 -1.6895 2.4233 2.4233 2.7070 2.7070 2.7811 2.7811 2.8355 2.8355 2.9868 2.9868 3.0298 3.0298 3.1228 3.1228 3.1449 3.1449 3.2328 3.2328 3.3305 3.3305 3.6379 3.6379 4.7468 4.7468 4.9362 4.9362 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 0.9993 0.9993 0.6091 0.6091 0.2351 0.2351 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2507-0.2883 ( 20061 PWs) bands (ev): -74.8557 -74.8557 -74.8548 -74.8548 -44.6767 -44.6767 -44.6766 -44.6766 -43.5202 -43.5202 -43.5201 -43.5201 -43.4297 -43.4297 -43.4297 -43.4297 -28.2942 -28.2942 -28.2926 -28.2926 -13.7498 -13.7498 -13.6739 -13.6739 -11.9441 -11.9441 -11.9343 -11.9343 -11.6972 -11.6972 -11.6848 -11.6848 -11.6567 -11.6567 -11.6484 -11.6484 -3.2340 -3.2340 -2.4147 -2.4147 -1.9480 -1.9480 -1.8674 -1.8674 -1.8246 -1.8246 -1.6597 -1.6597 2.2433 2.2433 2.6739 2.6739 2.8005 2.8005 2.8509 2.8509 3.0261 3.0261 3.0471 3.0471 3.0993 3.0993 3.1307 3.1307 3.1486 3.1486 3.3209 3.3209 3.5015 3.5015 4.8605 4.8605 5.2301 5.2301 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 0.9995 0.9995 0.9975 0.9975 0.8972 0.8972 0.4664 0.4664 0.1900 0.1900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0014-0.3490 ( 20090 PWs) bands (ev): -74.8560 -74.8560 -74.8560 -74.8560 -44.6767 -44.6767 -44.6766 -44.6766 -43.5202 -43.5202 -43.5202 -43.5202 -43.4297 -43.4297 -43.4297 -43.4297 -28.2934 -28.2934 -28.2934 -28.2934 -13.7096 -13.7096 -13.7096 -13.7096 -11.9401 -11.9401 -11.9401 -11.9401 -11.6897 -11.6897 -11.6896 -11.6896 -11.6581 -11.6581 -11.6580 -11.6580 -2.8652 -2.8652 -2.8652 -2.8652 -1.9064 -1.9064 -1.9059 -1.9059 -1.7263 -1.7263 -1.7258 -1.7258 2.4741 2.4741 2.4742 2.4742 2.9936 2.9936 2.9937 2.9937 3.0340 3.0340 3.0342 3.0342 3.0907 3.0907 3.0910 3.0910 3.1228 3.1228 3.1229 3.1229 4.1697 4.1697 4.1698 4.1698 5.5225 5.5226 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 0.9991 0.9991 0.9990 0.9990 0.9429 0.9429 0.9417 0.9417 0.6085 0.6085 0.6069 0.6069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0014-0.0658 ( 20090 PWs) bands (ev): -74.8564 -74.8564 -74.8556 -74.8556 -44.6767 -44.6767 -44.6766 -44.6766 -43.5202 -43.5202 -43.5202 -43.5202 -43.4297 -43.4297 -43.4297 -43.4297 -28.2940 -28.2940 -28.2929 -28.2929 -13.7178 -13.7178 -13.7033 -13.7033 -11.9426 -11.9426 -11.9365 -11.9365 -11.6913 -11.6913 -11.6872 -11.6872 -11.6613 -11.6613 -11.6532 -11.6532 -2.8859 -2.8859 -2.8453 -2.8453 -1.9509 -1.9509 -1.8852 -1.8852 -1.7505 -1.7505 -1.6848 -1.6848 2.2140 2.2140 2.7956 2.7956 2.9628 2.9628 2.9828 2.9828 3.0185 3.0185 3.0494 3.0494 3.0787 3.0787 3.1001 3.1001 3.1438 3.1438 3.2131 3.2131 4.0592 4.0592 4.3831 4.3831 4.7518 4.7518 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 0.9997 0.9997 0.9971 0.9971 0.9755 0.9755 0.8922 0.8922 0.2496 0.2496 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0014 0.2175 ( 20071 PWs) bands (ev): -74.8556 -74.8556 -74.8553 -74.8553 -44.6766 -44.6766 -44.6766 -44.6766 -43.5202 -43.5202 -43.5202 -43.5202 -43.4297 -43.4297 -43.4297 -43.4297 -28.2941 -28.2941 -28.2927 -28.2927 -13.7226 -13.7226 -13.7014 -13.7014 -11.9430 -11.9430 -11.9354 -11.9354 -11.6947 -11.6947 -11.6867 -11.6867 -11.6577 -11.6577 -11.6490 -11.6490 -2.8902 -2.8902 -2.8423 -2.8423 -1.9283 -1.9283 -1.8809 -1.8809 -1.8082 -1.8082 -1.6741 -1.6741 2.3114 2.3114 2.6721 2.6721 2.9629 2.9629 2.9942 2.9942 3.0246 3.0246 3.0499 3.0499 3.0845 3.0845 3.1050 3.1050 3.1371 3.1371 3.1609 3.1609 4.0340 4.0340 4.3562 4.3562 5.1819 5.1819 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 0.9999 0.9999 0.9995 0.9995 0.9970 0.9970 0.9630 0.9630 0.8524 0.8524 0.3517 0.3517 0.0864 0.0864 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2514-0.1695 ( 20096 PWs) bands (ev): -74.8563 -74.8563 -74.8559 -74.8559 -44.6767 -44.6767 -44.6766 -44.6766 -43.5203 -43.5203 -43.5202 -43.5202 -43.4297 -43.4297 -43.4297 -43.4297 -28.2936 -28.2936 -28.2933 -28.2933 -13.7400 -13.7400 -13.6914 -13.6914 -11.9384 -11.9384 -11.9346 -11.9346 -11.6907 -11.6907 -11.6847 -11.6847 -11.6523 -11.6523 -11.6505 -11.6505 -3.1373 -3.1373 -2.5577 -2.5577 -1.9765 -1.9765 -1.9437 -1.9437 -1.7482 -1.7482 -1.6915 -1.6915 2.4745 2.4745 2.5838 2.5838 2.8508 2.8508 2.9197 2.9197 3.0470 3.0470 3.0589 3.0589 3.1303 3.1303 3.1442 3.1442 3.1945 3.1945 3.2511 3.2511 3.6635 3.6635 4.4105 4.4105 4.6962 4.6962 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 0.9976 0.9976 0.9942 0.9942 0.4721 0.4721 0.2444 0.2444 0.0079 0.0079 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2514 0.1138 ( 20091 PWs) bands (ev): -74.8563 -74.8563 -74.8556 -74.8556 -44.6767 -44.6767 -44.6766 -44.6766 -43.5202 -43.5202 -43.5202 -43.5202 -43.4297 -43.4297 -43.4297 -43.4297 -28.2939 -28.2939 -28.2929 -28.2929 -13.7445 -13.7445 -13.6920 -13.6920 -11.9384 -11.9384 -11.9323 -11.9323 -11.6916 -11.6916 -11.6841 -11.6841 -11.6501 -11.6501 -11.6451 -11.6451 -3.1345 -3.1345 -2.5613 -2.5613 -2.0032 -2.0032 -1.9459 -1.9459 -1.7671 -1.7671 -1.6767 -1.6767 2.4242 2.4242 2.6426 2.6426 2.8475 2.8475 2.9276 2.9276 3.0588 3.0588 3.0696 3.0696 3.1357 3.1357 3.1596 3.1596 3.2096 3.2096 3.2508 3.2508 3.6382 3.6382 4.3028 4.3028 4.6418 4.6418 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 0.9942 0.9942 0.9873 0.9873 0.3761 0.3761 0.0942 0.0942 0.0026 0.0026 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2514 0.3970 ( 20105 PWs) bands (ev): -74.8563 -74.8563 -74.8562 -74.8562 -44.6767 -44.6767 -44.6766 -44.6766 -43.5203 -43.5203 -43.5202 -43.5202 -43.4297 -43.4297 -43.4297 -43.4297 -28.2941 -28.2941 -28.2928 -28.2928 -13.7314 -13.7314 -13.6895 -13.6895 -11.9431 -11.9431 -11.9370 -11.9370 -11.6944 -11.6944 -11.6874 -11.6874 -11.6597 -11.6597 -11.6503 -11.6503 -3.1553 -3.1553 -2.5417 -2.5417 -1.9141 -1.9141 -1.8788 -1.8788 -1.8044 -1.8044 -1.6829 -1.6829 2.3558 2.3558 2.7150 2.7150 2.8356 2.8356 2.8974 2.8974 3.0027 3.0027 3.0166 3.0166 3.1331 3.1331 3.1545 3.1545 3.1990 3.1990 3.2569 3.2569 3.7943 3.7943 4.7219 4.7219 4.9981 4.9981 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 0.9999 0.9999 0.9997 0.9997 0.4219 0.4219 0.1319 0.1319 0.0057 0.0057 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2514-0.7360 ( 20102 PWs) bands (ev): -74.8565 -74.8565 -74.8560 -74.8560 -44.6767 -44.6767 -44.6766 -44.6766 -43.5203 -43.5203 -43.5202 -43.5202 -43.4297 -43.4297 -43.4297 -43.4297 -28.2942 -28.2942 -28.2928 -28.2928 -13.7171 -13.7171 -13.6889 -13.6889 -11.9476 -11.9476 -11.9406 -11.9406 -11.6949 -11.6949 -11.6888 -11.6888 -11.6710 -11.6710 -11.6580 -11.6580 -3.1706 -3.1706 -2.5263 -2.5263 -1.8956 -1.8956 -1.8276 -1.8276 -1.7735 -1.7735 -1.6697 -1.6697 2.1658 2.1658 2.8017 2.8017 2.8508 2.8508 2.9122 2.9122 2.9867 2.9867 3.0236 3.0236 3.1633 3.1633 3.1999 3.1999 3.2283 3.2283 3.2708 3.2708 4.1873 4.1873 4.6797 4.6797 4.8283 4.8283 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 0.9996 0.9996 0.0737 0.0737 0.0053 0.0053 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2514-0.4528 ( 20097 PWs) bands (ev): -74.8562 -74.8562 -74.8561 -74.8561 -44.6767 -44.6767 -44.6766 -44.6766 -43.5203 -43.5203 -43.5202 -43.5202 -43.4297 -43.4297 -43.4297 -43.4297 -28.2938 -28.2938 -28.2931 -28.2931 -13.7231 -13.7231 -13.6896 -13.6896 -11.9434 -11.9434 -11.9406 -11.9406 -11.6935 -11.6935 -11.6869 -11.6869 -11.6669 -11.6669 -11.6566 -11.6566 -3.1599 -3.1599 -2.5360 -2.5360 -1.9133 -1.9133 -1.8562 -1.8562 -1.7426 -1.7426 -1.7099 -1.7099 2.2806 2.2806 2.7684 2.7684 2.8524 2.8524 2.9007 2.9007 2.9840 2.9840 3.0069 3.0069 3.1398 3.1398 3.1640 3.1640 3.2046 3.2046 3.2619 3.2619 3.8644 3.8644 4.7287 4.7287 5.0744 5.0744 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 0.9999 0.9999 0.3079 0.3079 0.0703 0.0703 0.0038 0.0038 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4986-0.7082 ( 20096 PWs) bands (ev): -74.8563 -74.8563 -74.8559 -74.8559 -44.6767 -44.6767 -44.6766 -44.6766 -43.5203 -43.5203 -43.5201 -43.5201 -43.4298 -43.4298 -43.4297 -43.4297 -28.2937 -28.2937 -28.2932 -28.2932 -13.7561 -13.7561 -13.6875 -13.6875 -11.9356 -11.9356 -11.9308 -11.9308 -11.6904 -11.6904 -11.6822 -11.6822 -11.6450 -11.6450 -11.6431 -11.6431 -3.2428 -3.2428 -2.4142 -2.4142 -2.0353 -2.0353 -1.9859 -1.9859 -1.7632 -1.7632 -1.6710 -1.6710 2.5287 2.5287 2.6151 2.6151 2.7925 2.7925 2.8780 2.8780 3.0719 3.0719 3.0854 3.0854 3.1188 3.1188 3.2280 3.2280 3.2743 3.2743 3.3295 3.3295 3.6749 3.6749 3.9900 3.9900 4.1059 4.1059 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 0.9850 0.9850 0.9604 0.9604 0.6760 0.6760 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4986-0.4249 ( 20098 PWs) bands (ev): -74.8562 -74.8562 -74.8561 -74.8561 -44.6767 -44.6767 -44.6766 -44.6766 -43.5203 -43.5203 -43.5201 -43.5201 -43.4297 -43.4297 -43.4297 -43.4297 -28.2938 -28.2938 -28.2931 -28.2931 -13.7445 -13.7445 -13.6837 -13.6837 -11.9390 -11.9390 -11.9362 -11.9362 -11.6921 -11.6921 -11.6850 -11.6850 -11.6563 -11.6563 -11.6486 -11.6486 -3.2561 -3.2561 -2.4020 -2.4020 -1.9665 -1.9665 -1.9247 -1.9247 -1.7551 -1.7551 -1.7002 -1.7002 2.4537 2.4537 2.7146 2.7146 2.7815 2.7815 2.8494 2.8494 2.9911 2.9911 3.0483 3.0483 3.1200 3.1200 3.1434 3.1434 3.2713 3.2713 3.3319 3.3319 3.7294 3.7294 4.2694 4.2694 4.6948 4.6948 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 0.9973 0.9973 0.6566 0.6566 0.2552 0.2552 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4986-0.1416 ( 20100 PWs) bands (ev): -74.8564 -74.8564 -74.8561 -74.8561 -44.6767 -44.6767 -44.6766 -44.6766 -43.5203 -43.5203 -43.5201 -43.5201 -43.4297 -43.4297 -43.4297 -43.4297 -28.2941 -28.2941 -28.2928 -28.2928 -13.7243 -13.7243 -13.6787 -13.6787 -11.9478 -11.9478 -11.9422 -11.9422 -11.6951 -11.6951 -11.6896 -11.6896 -11.6723 -11.6723 -11.6594 -11.6594 -3.2772 -3.2772 -2.3826 -2.3826 -1.8850 -1.8850 -1.8175 -1.8175 -1.7745 -1.7745 -1.6779 -1.6779 2.2263 2.2263 2.7430 2.7430 2.7983 2.7983 2.8795 2.8795 2.9858 2.9858 2.9925 2.9925 3.1717 3.1717 3.2099 3.2099 3.2926 3.2926 3.3428 3.3428 4.0351 4.0351 4.7881 4.7881 5.1747 5.1747 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 0.0410 0.0410 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.1288 ev ! total energy = -596.08446768 Ry Harris-Foulkes estimate = -596.08446769 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -471.21536661 Ry hartree contribution = 243.27699043 Ry xc contribution = -89.16337293 Ry ewald contribution = -278.98053173 Ry smearing contrib. (-TS) = -0.00218684 Ry convergence has been achieved in 25 iterations Writing output data file KMnCl.save init_run : 7.93s CPU 8.09s WALL ( 1 calls) electrons : 468.43s CPU 472.89s WALL ( 1 calls) Called by init_run: wfcinit : 7.46s CPU 7.53s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 387.85s CPU 391.45s WALL ( 26 calls) sum_band : 77.16s CPU 77.96s WALL ( 26 calls) v_of_rho : 0.28s CPU 0.28s WALL ( 26 calls) v_h : 0.02s CPU 0.02s WALL ( 26 calls) v_xc : 0.26s CPU 0.26s WALL ( 26 calls) newd : 2.97s CPU 3.01s WALL ( 26 calls) mix_rho : 0.19s CPU 0.19s WALL ( 26 calls) Called by c_bands: init_us_2 : 1.22s CPU 1.29s WALL ( 2226 calls) cegterg : 369.30s CPU 372.35s WALL ( 1092 calls) Called by sum_band: sum_band:bec : 5.03s CPU 4.99s WALL ( 1092 calls) addusdens : 2.01s CPU 2.02s WALL ( 26 calls) Called by *egterg: h_psi : 307.14s CPU 310.03s WALL ( 3054 calls) s_psi : 8.57s CPU 8.51s WALL ( 3054 calls) g_psi : 0.33s CPU 0.33s WALL ( 1920 calls) cdiaghg : 31.18s CPU 31.38s WALL ( 2970 calls) cegterg:over : 8.54s CPU 8.59s WALL ( 1920 calls) cegterg:upda : 5.94s CPU 5.91s WALL ( 1920 calls) cegterg:last : 3.19s CPU 3.20s WALL ( 1092 calls) cdiaghg:chol : 1.52s CPU 1.46s WALL ( 2970 calls) cdiaghg:inve : 0.73s CPU 0.82s WALL ( 2970 calls) cdiaghg:para : 1.58s CPU 1.70s WALL ( 5940 calls) Called by h_psi: h_psi:vloc : 284.84s CPU 287.58s WALL ( 3054 calls) h_psi:vnl : 21.56s CPU 21.73s WALL ( 3054 calls) add_vuspsi : 11.08s CPU 11.23s WALL ( 3054 calls) General routines calbec : 15.04s CPU 15.16s WALL ( 4146 calls) fft : 0.45s CPU 0.46s WALL ( 496 calls) fftw : 334.03s CPU 337.44s WALL ( 862628 calls) Parallel routines fft_scatter : 152.09s CPU 154.98s WALL ( 863124 calls) PWSCF : 8m 8.44s CPU 8m16.37s WALL This run was terminated on: 10: 6:11 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=