Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:43:46 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Ca.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 113 83 24 2780 1725 284 Max 114 84 25 2782 1749 286 Sum 4085 2997 893 100107 62489 10263 bravais-lattice index = 14 lattice parameter (alat) = 14.7301 a.u. unit-cell volume = 1307.3401 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 274.0000 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)= 14.730053 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.830382 celldm(5)= -0.671617 celldm(6)= 0.501999 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.501999 0.864868 0.000000 ) a(3) = ( -0.671617 -0.570297 0.472962 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.580435 0.720137 ) b(2) = ( 0.000000 1.156246 1.394200 ) b(3) = ( 0.000000 0.000000 2.114337 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Ca 10.00 40.07800 Ca( 1.00) Si 4.00 28.08550 Si( 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= 62 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.3523895), wk = 0.0166667 k( 3) = ( 0.0000000 0.0000000 0.7047789), wk = 0.0166667 k( 4) = ( 0.0000000 0.0000000 -1.0571684), wk = 0.0083333 k( 5) = ( 0.0000000 0.2312492 0.2788400), wk = 0.0166667 k( 6) = ( 0.0000000 0.2312492 0.6312295), wk = 0.0166667 k( 7) = ( 0.0000000 0.2312492 0.9836189), wk = 0.0166667 k( 8) = ( 0.0000000 0.2312492 -0.7783284), wk = 0.0166667 k( 9) = ( 0.0000000 0.2312492 -0.4259389), wk = 0.0166667 k( 10) = ( 0.0000000 0.2312492 -0.0735495), wk = 0.0166667 k( 11) = ( 0.0000000 0.4624983 0.5576800), wk = 0.0166667 k( 12) = ( 0.0000000 0.4624983 0.9100695), wk = 0.0166667 k( 13) = ( 0.0000000 0.4624983 1.2624589), wk = 0.0166667 k( 14) = ( 0.0000000 0.4624983 -0.4994884), wk = 0.0166667 k( 15) = ( 0.0000000 0.4624983 -0.1470989), wk = 0.0166667 k( 16) = ( 0.0000000 0.4624983 0.2052905), wk = 0.0166667 k( 17) = ( 0.2500000 -0.1451087 0.1800342), wk = 0.0166667 k( 18) = ( 0.2500000 -0.1451087 0.5324237), wk = 0.0166667 k( 19) = ( 0.2500000 -0.1451087 0.8848132), wk = 0.0166667 k( 20) = ( 0.2500000 -0.1451087 -0.8771342), wk = 0.0166667 k( 21) = ( 0.2500000 -0.1451087 -0.5247447), wk = 0.0166667 k( 22) = ( 0.2500000 -0.1451087 -0.1723553), wk = 0.0166667 k( 23) = ( 0.2500000 0.0861405 0.4588742), wk = 0.0166667 k( 24) = ( 0.2500000 0.0861405 0.8112637), wk = 0.0166667 k( 25) = ( 0.2500000 0.0861405 1.1636531), wk = 0.0166667 k( 26) = ( 0.2500000 0.0861405 -0.5982942), wk = 0.0166667 k( 27) = ( 0.2500000 0.0861405 -0.2459047), wk = 0.0166667 k( 28) = ( 0.2500000 0.0861405 0.1064847), wk = 0.0166667 k( 29) = ( 0.2500000 0.3173897 0.7377142), wk = 0.0166667 k( 30) = ( 0.2500000 0.3173897 1.0901037), wk = 0.0166667 k( 31) = ( 0.2500000 0.3173897 1.4424931), wk = 0.0166667 k( 32) = ( 0.2500000 0.3173897 -0.3194542), wk = 0.0166667 k( 33) = ( 0.2500000 0.3173897 0.0329353), wk = 0.0166667 k( 34) = ( 0.2500000 0.3173897 0.3853247), wk = 0.0166667 k( 35) = ( 0.2500000 -0.6076070 -0.3776458), wk = 0.0166667 k( 36) = ( 0.2500000 -0.6076070 -0.0252563), wk = 0.0166667 k( 37) = ( 0.2500000 -0.6076070 0.3271332), wk = 0.0166667 k( 38) = ( 0.2500000 -0.6076070 -1.4348142), wk = 0.0166667 k( 39) = ( 0.2500000 -0.6076070 -1.0824247), wk = 0.0166667 k( 40) = ( 0.2500000 -0.6076070 -0.7300353), wk = 0.0166667 k( 41) = ( 0.2500000 -0.3763578 -0.0988058), wk = 0.0166667 k( 42) = ( 0.2500000 -0.3763578 0.2535837), wk = 0.0166667 k( 43) = ( 0.2500000 -0.3763578 0.6059732), wk = 0.0166667 k( 44) = ( 0.2500000 -0.3763578 -1.1559742), wk = 0.0166667 k( 45) = ( 0.2500000 -0.3763578 -0.8035847), wk = 0.0166667 k( 46) = ( 0.2500000 -0.3763578 -0.4511953), wk = 0.0166667 k( 47) = ( -0.5000000 0.2902173 -0.3600684), wk = 0.0083333 k( 48) = ( -0.5000000 0.2902173 -0.0076789), wk = 0.0166667 k( 49) = ( -0.5000000 0.2902173 0.3447105), wk = 0.0166667 k( 50) = ( -0.5000000 0.2902173 -1.4172368), wk = 0.0083333 k( 51) = ( -0.5000000 0.5214665 -0.0812284), wk = 0.0166667 k( 52) = ( -0.5000000 0.5214665 0.2711611), wk = 0.0166667 k( 53) = ( -0.5000000 0.5214665 0.6235505), wk = 0.0166667 k( 54) = ( -0.5000000 0.5214665 -1.1383968), wk = 0.0166667 k( 55) = ( -0.5000000 0.5214665 -0.7860074), wk = 0.0166667 k( 56) = ( -0.5000000 0.5214665 -0.4336179), wk = 0.0166667 k( 57) = ( -0.5000000 0.7527157 0.1976116), wk = 0.0166667 k( 58) = ( -0.5000000 0.7527157 0.5500010), wk = 0.0166667 k( 59) = ( -0.5000000 0.7527157 0.9023905), wk = 0.0166667 k( 60) = ( -0.5000000 0.7527157 -0.8595568), wk = 0.0166667 k( 61) = ( -0.5000000 0.7527157 -0.5071674), wk = 0.0166667 k( 62) = ( -0.5000000 0.7527157 -0.1547779), wk = 0.0166667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0166667 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0166667 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0083333 k( 5) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 0.2000000 0.1666667), wk = 0.0166667 k( 7) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0166667 k( 8) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0166667 k( 9) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0166667 k( 10) = ( 0.0000000 0.2000000 -0.1666667), wk = 0.0166667 k( 11) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0166667 k( 12) = ( 0.0000000 0.4000000 0.1666667), wk = 0.0166667 k( 13) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0166667 k( 14) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0166667 k( 15) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0166667 k( 16) = ( 0.0000000 0.4000000 -0.1666667), wk = 0.0166667 k( 17) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0166667 k( 18) = ( 0.2500000 0.0000000 0.1666667), wk = 0.0166667 k( 19) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0166667 k( 20) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0166667 k( 21) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0166667 k( 22) = ( 0.2500000 0.0000000 -0.1666667), wk = 0.0166667 k( 23) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0166667 k( 24) = ( 0.2500000 0.2000000 0.1666667), wk = 0.0166667 k( 25) = ( 0.2500000 0.2000000 0.3333333), wk = 0.0166667 k( 26) = ( 0.2500000 0.2000000 -0.5000000), wk = 0.0166667 k( 27) = ( 0.2500000 0.2000000 -0.3333333), wk = 0.0166667 k( 28) = ( 0.2500000 0.2000000 -0.1666667), wk = 0.0166667 k( 29) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0166667 k( 30) = ( 0.2500000 0.4000000 0.1666667), wk = 0.0166667 k( 31) = ( 0.2500000 0.4000000 0.3333333), wk = 0.0166667 k( 32) = ( 0.2500000 0.4000000 -0.5000000), wk = 0.0166667 k( 33) = ( 0.2500000 0.4000000 -0.3333333), wk = 0.0166667 k( 34) = ( 0.2500000 0.4000000 -0.1666667), wk = 0.0166667 k( 35) = ( 0.2500000 -0.4000000 -0.0000000), wk = 0.0166667 k( 36) = ( 0.2500000 -0.4000000 0.1666667), wk = 0.0166667 k( 37) = ( 0.2500000 -0.4000000 0.3333333), wk = 0.0166667 k( 38) = ( 0.2500000 -0.4000000 -0.5000000), wk = 0.0166667 k( 39) = ( 0.2500000 -0.4000000 -0.3333333), wk = 0.0166667 k( 40) = ( 0.2500000 -0.4000000 -0.1666667), wk = 0.0166667 k( 41) = ( 0.2500000 -0.2000000 0.0000000), wk = 0.0166667 k( 42) = ( 0.2500000 -0.2000000 0.1666667), wk = 0.0166667 k( 43) = ( 0.2500000 -0.2000000 0.3333333), wk = 0.0166667 k( 44) = ( 0.2500000 -0.2000000 -0.5000000), wk = 0.0166667 k( 45) = ( 0.2500000 -0.2000000 -0.3333333), wk = 0.0166667 k( 46) = ( 0.2500000 -0.2000000 -0.1666667), wk = 0.0166667 k( 47) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0083333 k( 48) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0166667 k( 49) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0166667 k( 50) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0083333 k( 51) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0166667 k( 52) = ( -0.5000000 0.2000000 0.1666667), wk = 0.0166667 k( 53) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0166667 k( 54) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0166667 k( 55) = ( -0.5000000 0.2000000 -0.3333333), wk = 0.0166667 k( 56) = ( -0.5000000 0.2000000 -0.1666667), wk = 0.0166667 k( 57) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0166667 k( 58) = ( -0.5000000 0.4000000 0.1666667), wk = 0.0166667 k( 59) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0166667 k( 60) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0166667 k( 61) = ( -0.5000000 0.4000000 -0.3333333), wk = 0.0166667 k( 62) = ( -0.5000000 0.4000000 -0.1666667), wk = 0.0166667 Dense grid: 100107 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 62489 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 450, 58) NL pseudopotentials 0.56 Mb ( 225, 164) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.02 Mb ( 2781) G-vector shells 0.02 Mb ( 2584) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.59 Mb ( 450, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.29 Mb ( 164, 2, 58) Arrays for rho mixing 2.34 Mb ( 19200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 47.98484, renormalised to 48.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 9.1 secs per-process dynamical memory: 69.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.9 total cpu time spent up to now is 32.9 secs total energy = -296.39762888 Ry Harris-Foulkes estimate = -296.86630209 Ry estimated scf accuracy < 0.65131694 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-03, avg # of iterations = 7.5 total cpu time spent up to now is 58.5 secs total energy = -296.40633373 Ry Harris-Foulkes estimate = -297.19137012 Ry estimated scf accuracy < 2.00208793 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-03, avg # of iterations = 6.0 total cpu time spent up to now is 77.4 secs total energy = -296.79815934 Ry Harris-Foulkes estimate = -296.81016812 Ry estimated scf accuracy < 0.04340155 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 9.04E-05, avg # of iterations = 10.0 total cpu time spent up to now is 104.0 secs total energy = -296.80470929 Ry Harris-Foulkes estimate = -296.80921663 Ry estimated scf accuracy < 0.01493680 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.11E-05, avg # of iterations = 3.7 total cpu time spent up to now is 120.4 secs total energy = -296.80585565 Ry Harris-Foulkes estimate = -296.80644508 Ry estimated scf accuracy < 0.00169422 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 3.53E-06, avg # of iterations = 9.1 total cpu time spent up to now is 149.6 secs total energy = -296.80671171 Ry Harris-Foulkes estimate = -296.80686845 Ry estimated scf accuracy < 0.00045557 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 9.49E-07, avg # of iterations = 4.4 total cpu time spent up to now is 165.9 secs total energy = -296.80671895 Ry Harris-Foulkes estimate = -296.80675576 Ry estimated scf accuracy < 0.00007683 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-07, avg # of iterations = 6.1 total cpu time spent up to now is 189.3 secs total energy = -296.80675708 Ry Harris-Foulkes estimate = -296.80676523 Ry estimated scf accuracy < 0.00002709 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-08, avg # of iterations = 1.1 total cpu time spent up to now is 202.7 secs total energy = -296.80675092 Ry Harris-Foulkes estimate = -296.80675807 Ry estimated scf accuracy < 0.00001123 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-08, avg # of iterations = 4.5 total cpu time spent up to now is 222.7 secs total energy = -296.80675834 Ry Harris-Foulkes estimate = -296.80675996 Ry estimated scf accuracy < 0.00000828 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-08, avg # of iterations = 1.0 total cpu time spent up to now is 235.8 secs total energy = -296.80675611 Ry Harris-Foulkes estimate = -296.80675847 Ry estimated scf accuracy < 0.00000523 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 3.7 total cpu time spent up to now is 253.5 secs total energy = -296.80675749 Ry Harris-Foulkes estimate = -296.80675753 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-10, avg # of iterations = 5.2 total cpu time spent up to now is 275.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7849 PWs) bands (ev): -36.3444 -36.3444 -36.1125 -36.1125 -36.1108 -36.1108 -17.6112 -17.6112 -17.3761 -17.3761 -17.3646 -17.3646 -17.2884 -17.2884 -17.0804 -17.0804 -17.0243 -17.0243 -17.0073 -17.0073 -16.9293 -16.9293 -16.9189 -16.9189 -11.1308 -11.1308 -11.0018 -11.0018 -0.3143 -0.3143 0.0654 0.0654 0.3814 0.3814 0.5972 0.5972 0.7866 0.7866 0.9999 0.9999 1.1642 1.1642 5.0859 5.0859 5.3908 5.3908 6.0912 6.0912 6.3770 6.3770 7.5054 7.5054 7.6277 7.6279 7.7001 7.7001 7.8300 7.8300 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 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3524 ( 7823 PWs) bands (ev): -36.3443 -36.3443 -36.1122 -36.1122 -36.1108 -36.1108 -17.6124 -17.6124 -17.3764 -17.3764 -17.3670 -17.3670 -17.2901 -17.2901 -17.0800 -17.0800 -17.0235 -17.0235 -17.0099 -17.0099 -16.9312 -16.9312 -16.9222 -16.9222 -11.0979 -11.0979 -11.0017 -11.0017 -0.2832 -0.2832 0.0691 0.0691 0.3380 0.3380 0.5724 0.5724 0.7002 0.7002 0.9847 0.9847 1.0071 1.0071 5.0874 5.0874 5.1531 5.1531 5.6029 5.6029 6.9182 6.9182 7.6512 7.6512 7.7334 7.7334 7.9315 7.9315 7.9548 7.9555 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 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 0.7048 ( 7798 PWs) bands (ev): -36.3440 -36.3440 -36.1117 -36.1117 -36.1107 -36.1107 -17.6150 -17.6150 -17.3765 -17.3765 -17.3720 -17.3720 -17.2934 -17.2934 -17.0796 -17.0796 -17.0224 -17.0224 -17.0147 -17.0147 -16.9349 -16.9349 -16.9283 -16.9283 -11.0316 -11.0316 -11.0016 -11.0016 -0.2345 -0.2345 0.0416 0.0416 0.3215 0.3215 0.4415 0.4415 0.6042 0.6042 0.7337 0.7337 0.9325 0.9325 4.8561 4.8561 5.0288 5.0288 5.2527 5.2527 7.3539 7.3539 7.5224 7.5224 7.8888 7.8888 8.2420 8.2420 8.4316 8.4316 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-1.0572 ( 7794 PWs) bands (ev): -36.3438 -36.3438 -36.1115 -36.1115 -36.1107 -36.1107 -17.6164 -17.6164 -17.3763 -17.3763 -17.3748 -17.3748 -17.2950 -17.2950 -17.0796 -17.0796 -17.0221 -17.0221 -17.0168 -17.0168 -16.9367 -16.9367 -16.9311 -16.9311 -11.0016 -11.0016 -10.9982 -10.9982 -0.1781 -0.1781 -0.0395 -0.0395 0.1869 0.1869 0.5213 0.5213 0.5284 0.5284 0.7792 0.7792 0.7993 0.7993 4.5542 4.5542 5.0488 5.0488 5.2368 5.2368 7.6023 7.6023 7.9911 7.9911 8.0343 8.0343 8.0785 8.0785 8.1625 8.1625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2312 0.2788 ( 7821 PWs) bands (ev): -36.3442 -36.3442 -36.1122 -36.1122 -36.1107 -36.1107 -17.6128 -17.6128 -17.3758 -17.3758 -17.3665 -17.3665 -17.2909 -17.2909 -17.0799 -17.0799 -17.0228 -17.0228 -17.0094 -17.0094 -16.9322 -16.9322 -16.9233 -16.9233 -11.0999 -11.0999 -11.0061 -11.0061 -0.2920 -0.2920 0.1169 0.1169 0.4215 0.4215 0.5623 0.5623 0.6628 0.6628 0.9679 0.9679 1.0174 1.0174 5.0871 5.0871 5.3442 5.3442 5.4622 5.4622 6.9531 6.9531 7.4310 7.4310 7.5871 7.5871 7.8251 7.8251 8.0035 8.0035 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2312 0.6312 ( 7796 PWs) bands (ev): -36.3439 -36.3439 -36.1117 -36.1117 -36.1107 -36.1107 -17.6153 -17.6153 -17.3757 -17.3757 -17.3703 -17.3703 -17.2943 -17.2943 -17.0793 -17.0793 -17.0214 -17.0214 -17.0134 -17.0134 -16.9359 -16.9359 -16.9292 -16.9292 -11.0446 -11.0446 -11.0096 -11.0096 -0.2575 -0.2575 0.0849 0.0849 0.3306 0.3306 0.5142 0.5142 0.6682 0.6682 0.7797 0.7797 0.9497 0.9497 4.7234 4.7234 5.2597 5.2597 5.3965 5.3965 6.9370 6.9370 7.3364 7.3364 7.7119 7.7119 8.1561 8.1562 8.3328 8.3329 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2312 0.9836 ( 7806 PWs) bands (ev): -36.3438 -36.3438 -36.1115 -36.1115 -36.1107 -36.1107 -17.6163 -17.6163 -17.3757 -17.3757 -17.3739 -17.3739 -17.2951 -17.2951 -17.0795 -17.0795 -17.0212 -17.0212 -17.0164 -17.0164 -16.9365 -16.9365 -16.9313 -16.9313 -11.0109 -11.0109 -11.0036 -11.0036 -0.1847 -0.1847 -0.0090 -0.0090 0.1701 0.1701 0.4944 0.4944 0.6379 0.6379 0.7534 0.7534 0.8749 0.8749 4.5732 4.5732 5.1488 5.1488 5.2948 5.2948 7.2864 7.2864 7.5010 7.5010 7.8201 7.8202 8.1955 8.1955 8.5421 8.5424 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2312-0.7783 ( 7798 PWs) bands (ev): -36.3440 -36.3440 -36.1117 -36.1117 -36.1109 -36.1109 -17.6145 -17.6145 -17.3762 -17.3762 -17.3733 -17.3733 -17.2925 -17.2925 -17.0797 -17.0797 -17.0218 -17.0218 -17.0163 -17.0163 -16.9332 -16.9332 -16.9280 -16.9280 -11.0190 -11.0190 -11.0078 -11.0078 -0.2553 -0.2553 0.0225 0.0225 0.2117 0.2117 0.4580 0.4580 0.6664 0.6664 0.7656 0.7656 0.9173 0.9173 4.8667 4.8667 4.9867 4.9867 5.1559 5.1559 7.5431 7.5431 7.7383 7.7383 7.9313 7.9313 8.2539 8.2540 8.3537 8.3540 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2312-0.4259 ( 7807 PWs) bands (ev): -36.3443 -36.3443 -36.1121 -36.1121 -36.1110 -36.1110 -17.6120 -17.6120 -17.3765 -17.3765 -17.3695 -17.3695 -17.2890 -17.2890 -17.0799 -17.0799 -17.0229 -17.0229 -17.0132 -17.0132 -16.9291 -16.9291 -16.9222 -16.9222 -11.0741 -11.0741 -11.0044 -11.0044 -0.3801 -0.3801 0.0076 0.0076 0.2920 0.2920 0.6143 0.6143 0.7468 0.7468 0.9354 0.9354 1.0324 1.0324 4.7122 4.7122 5.0956 5.0956 5.7682 5.7682 7.1259 7.1259 7.4448 7.4448 7.5108 7.5108 7.9910 7.9911 8.2084 8.2096 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2312-0.0735 ( 7836 PWs) bands (ev): -36.3444 -36.3444 -36.1124 -36.1124 -36.1109 -36.1109 -17.6113 -17.6113 -17.3762 -17.3762 -17.3661 -17.3661 -17.2882 -17.2882 -17.0802 -17.0802 -17.0237 -17.0237 -17.0093 -17.0093 -16.9287 -16.9287 -16.9197 -16.9197 -11.1145 -11.1145 -11.0035 -11.0035 -0.3519 -0.3519 0.0387 0.0387 0.2987 0.2987 0.6665 0.6665 0.7849 0.7849 1.0189 1.0189 1.1354 1.1354 4.8875 4.8875 5.1592 5.1592 6.2309 6.2309 6.5788 6.5788 7.4207 7.4207 7.6313 7.6313 7.8054 7.8054 7.8742 7.8743 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 0.9928 0.9928 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4625 0.5577 ( 7781 PWs) bands (ev): -36.3439 -36.3439 -36.1116 -36.1116 -36.1107 -36.1107 -17.6156 -17.6156 -17.3747 -17.3747 -17.3701 -17.3701 -17.2949 -17.2949 -17.0790 -17.0790 -17.0201 -17.0201 -17.0137 -17.0137 -16.9362 -16.9362 -16.9305 -16.9305 -11.0452 -11.0452 -11.0171 -11.0171 -0.2914 -0.2914 0.0861 0.0861 0.3422 0.3422 0.5961 0.5961 0.6665 0.6665 0.8406 0.8406 0.9448 0.9448 4.6667 4.6667 5.4138 5.4138 5.5235 5.5235 6.5251 6.5251 7.2628 7.2628 7.6946 7.6946 8.0459 8.0460 8.0581 8.0581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4625 0.9101 ( 7805 PWs) bands (ev): -36.3439 -36.3439 -36.1115 -36.1115 -36.1107 -36.1107 -17.6160 -17.6160 -17.3747 -17.3747 -17.3719 -17.3719 -17.2951 -17.2951 -17.0791 -17.0791 -17.0199 -17.0199 -17.0153 -17.0153 -16.9362 -16.9362 -16.9314 -16.9314 -11.0306 -11.0306 -11.0139 -11.0139 -0.2593 -0.2593 0.0527 0.0527 0.2731 0.2731 0.5345 0.5345 0.6972 0.6972 0.7949 0.7949 0.9286 0.9286 4.6336 4.6336 5.3546 5.3546 5.4660 5.4660 6.6470 6.6470 7.2182 7.2182 7.7841 7.7841 8.0532 8.0532 8.2526 8.2526 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4625 1.2625 ( 7797 PWs) bands (ev): -36.3441 -36.3441 -36.1117 -36.1117 -36.1110 -36.1110 -17.6139 -17.6139 -17.3757 -17.3757 -17.3720 -17.3720 -17.2919 -17.2919 -17.0796 -17.0796 -17.0211 -17.0211 -17.0156 -17.0156 -16.9321 -16.9321 -16.9272 -16.9272 -11.0390 -11.0390 -11.0095 -11.0095 -0.2936 -0.2936 0.0561 0.0561 0.2173 0.2173 0.5244 0.5244 0.7126 0.7126 0.8159 0.8159 0.9475 0.9475 4.9479 4.9479 5.0860 5.0860 5.2019 5.2019 7.2989 7.2989 7.5913 7.5913 7.7213 7.7213 7.8504 7.8504 8.3314 8.3316 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4625-0.4995 ( 7797 PWs) bands (ev): -36.3444 -36.3444 -36.1120 -36.1120 -36.1112 -36.1112 -17.6117 -17.6117 -17.3757 -17.3757 -17.3716 -17.3716 -17.2883 -17.2883 -17.0797 -17.0797 -17.0215 -17.0215 -17.0159 -17.0159 -16.9271 -16.9271 -16.9227 -16.9227 -11.0523 -11.0523 -11.0178 -11.0178 -0.4900 -0.4900 -0.0416 -0.0416 0.4564 0.4564 0.5501 0.5501 0.8409 0.8409 0.8681 0.8681 1.0380 1.0380 4.5473 4.5473 5.0537 5.0537 5.8700 5.8700 7.0860 7.0860 7.2019 7.2019 7.5438 7.5438 7.8474 7.8474 8.4431 8.4433 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4625-0.1471 ( 7809 PWs) bands (ev): -36.3444 -36.3444 -36.1121 -36.1121 -36.1111 -36.1111 -17.6115 -17.6115 -17.3760 -17.3760 -17.3696 -17.3696 -17.2881 -17.2881 -17.0799 -17.0799 -17.0223 -17.0223 -17.0137 -17.0137 -16.9273 -16.9273 -16.9215 -16.9215 -11.0768 -11.0768 -11.0111 -11.0111 -0.4615 -0.4615 -0.0123 -0.0123 0.3489 0.3489 0.6553 0.6553 0.8073 0.8073 0.9689 0.9689 1.0710 1.0710 4.6085 4.6085 5.0664 5.0664 6.0309 6.0309 6.9245 6.9245 7.2322 7.2322 7.6550 7.6550 7.7016 7.7016 8.2000 8.2000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4625 0.2053 ( 7812 PWs) bands (ev): -36.3442 -36.3442 -36.1119 -36.1119 -36.1108 -36.1108 -17.6133 -17.6133 -17.3756 -17.3756 -17.3687 -17.3687 -17.2915 -17.2915 -17.0797 -17.0797 -17.0218 -17.0218 -17.0120 -17.0120 -16.9322 -16.9322 -16.9253 -16.9253 -11.0756 -11.0756 -11.0085 -11.0085 -0.3068 -0.3068 0.1014 0.1014 0.3337 0.3337 0.5634 0.5634 0.6861 0.6861 0.9092 0.9092 0.9996 0.9996 5.0160 5.0160 5.2360 5.2360 5.3987 5.3987 7.1488 7.1488 7.2790 7.2790 7.4733 7.4733 7.8128 7.8128 8.2320 8.2320 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1451 0.1800 ( 7822 PWs) bands (ev): -36.3444 -36.3444 -36.1123 -36.1123 -36.1110 -36.1110 -17.6112 -17.6112 -17.3763 -17.3763 -17.3675 -17.3675 -17.2879 -17.2879 -17.0801 -17.0801 -17.0233 -17.0233 -17.0111 -17.0111 -16.9279 -16.9279 -16.9201 -16.9201 -11.1002 -11.1002 -11.0049 -11.0049 -0.3953 -0.3953 0.0057 0.0057 0.2789 0.2789 0.6852 0.6852 0.7976 0.7976 1.0149 1.0149 1.1208 1.1208 4.7207 4.7207 5.0931 5.0931 6.2121 6.2121 6.7506 6.7506 7.3461 7.3461 7.5575 7.5575 7.7709 7.7709 8.0786 8.0790 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 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1451 0.5324 ( 7801 PWs) bands (ev): -36.3443 -36.3443 -36.1120 -36.1120 -36.1110 -36.1110 -17.6125 -17.6125 -17.3763 -17.3763 -17.3712 -17.3712 -17.2895 -17.2895 -17.0797 -17.0797 -17.0222 -17.0222 -17.0150 -17.0150 -16.9293 -16.9293 -16.9237 -16.9237 -11.0534 -11.0534 -11.0085 -11.0085 -0.4009 -0.4009 0.0068 0.0068 0.3373 0.3373 0.5481 0.5481 0.7463 0.7463 0.8594 0.8594 1.0066 1.0066 4.6761 4.6761 5.0925 5.0925 5.5897 5.5897 7.3350 7.3350 7.4248 7.4248 7.5055 7.5055 8.0748 8.0748 8.3676 8.3678 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1451 0.8848 ( 7793 PWs) bands (ev): -36.3440 -36.3440 -36.1116 -36.1116 -36.1109 -36.1109 -17.6150 -17.6150 -17.3759 -17.3759 -17.3737 -17.3737 -17.2932 -17.2932 -17.0796 -17.0796 -17.0213 -17.0213 -17.0166 -17.0166 -16.9339 -16.9339 -16.9291 -16.9291 -11.0157 -11.0157 -11.0073 -11.0073 -0.1939 -0.1939 -0.0075 -0.0075 0.1398 0.1398 0.4853 0.4853 0.6731 0.6731 0.7774 0.7774 0.8943 0.8943 4.8529 4.8529 4.9643 4.9643 5.1744 5.1744 7.5683 7.5683 7.6704 7.6704 7.9309 7.9309 8.0158 8.0158 8.4204 8.4205 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1451-0.8771 ( 7809 PWs) bands (ev): -36.3438 -36.3438 -36.1115 -36.1115 -36.1107 -36.1107 -17.6163 -17.6163 -17.3753 -17.3753 -17.3729 -17.3729 -17.2953 -17.2953 -17.0793 -17.0793 -17.0208 -17.0208 -17.0157 -17.0157 -16.9367 -16.9367 -16.9315 -16.9315 -11.0153 -11.0153 -11.0121 -11.0121 -0.2339 -0.2339 0.0243 0.0243 0.2547 0.2547 0.4947 0.4947 0.6722 0.6722 0.7430 0.7430 0.9102 0.9102 4.5623 4.5623 5.2547 5.2547 5.3856 5.3856 6.9629 6.9629 7.3203 7.3203 7.8062 7.8062 8.1613 8.1613 8.4829 8.4829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1451-0.5247 ( 7796 PWs) bands (ev): -36.3440 -36.3440 -36.1118 -36.1118 -36.1107 -36.1107 -17.6148 -17.6148 -17.3755 -17.3755 -17.3690 -17.3690 -17.2938 -17.2938 -17.0793 -17.0793 -17.0214 -17.0214 -17.0123 -17.0123 -16.9354 -16.9354 -16.9283 -16.9283 -11.0600 -11.0600 -11.0108 -11.0108 -0.2694 -0.2694 0.1092 0.1092 0.3459 0.3459 0.5545 0.5545 0.6583 0.6583 0.8442 0.8442 0.9694 0.9694 4.8081 4.8081 5.3140 5.3140 5.3935 5.3935 6.9057 6.9057 7.3372 7.3372 7.6212 7.6212 8.0584 8.0584 8.2079 8.2081 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1451-0.1724 ( 7829 PWs) bands (ev): -36.3443 -36.3443 -36.1122 -36.1122 -36.1108 -36.1108 -17.6123 -17.6123 -17.3758 -17.3758 -17.3664 -17.3664 -17.2902 -17.2902 -17.0800 -17.0800 -17.0229 -17.0229 -17.0095 -17.0095 -16.9312 -16.9312 -16.9224 -16.9224 -11.1036 -11.1036 -11.0060 -11.0060 -0.3152 -0.3152 0.1028 0.1028 0.3900 0.3900 0.5900 0.5900 0.6974 0.6974 0.9967 0.9967 1.0303 1.0303 5.0177 5.0177 5.3061 5.3061 5.6525 5.6525 6.8483 6.8483 7.4682 7.4682 7.6565 7.6565 7.7155 7.7155 7.9982 7.9984 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0861 0.4589 ( 7821 PWs) bands (ev): -36.3442 -36.3442 -36.1119 -36.1119 -36.1109 -36.1109 -17.6129 -17.6129 -17.3758 -17.3758 -17.3696 -17.3696 -17.2905 -17.2905 -17.0798 -17.0798 -17.0218 -17.0218 -17.0132 -17.0132 -16.9307 -16.9307 -16.9245 -16.9245 -11.0694 -11.0694 -11.0089 -11.0089 -0.3511 -0.3511 0.0820 0.0820 0.3044 0.3044 0.5824 0.5824 0.7148 0.7148 0.9039 0.9039 1.0016 1.0016 4.9184 4.9184 5.1360 5.1360 5.4966 5.4966 7.2176 7.2176 7.3434 7.3434 7.6142 7.6142 7.7664 7.7664 8.1421 8.1422 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0861 0.8113 ( 7810 PWs) bands (ev): -36.3439 -36.3439 -36.1116 -36.1116 -36.1108 -36.1108 -17.6155 -17.6155 -17.3764 -17.3764 -17.3736 -17.3736 -17.2939 -17.2939 -17.0796 -17.0796 -17.0219 -17.0219 -17.0163 -17.0163 -16.9351 -16.9351 -16.9296 -16.9296 -11.0136 -11.0136 -11.0029 -11.0029 -0.1719 -0.1719 -0.0398 -0.0398 0.2052 0.2052 0.4393 0.4393 0.6495 0.6495 0.7451 0.7451 0.8885 0.8885 4.7609 4.7609 4.9844 4.9844 5.2005 5.2005 7.5207 7.5207 7.7665 7.7665 7.9556 7.9556 8.2522 8.2522 8.4009 8.4016 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0861 1.1637 ( 7798 PWs) bands (ev): -36.3438 -36.3438 -36.1115 -36.1115 -36.1107 -36.1107 -17.6163 -17.6163 -17.3763 -17.3763 -17.3743 -17.3743 -17.2950 -17.2950 -17.0796 -17.0796 -17.0219 -17.0219 -17.0166 -17.0166 -16.9365 -16.9365 -16.9311 -16.9311 -11.0040 -11.0040 -11.0005 -11.0005 -0.1644 -0.1644 -0.0535 -0.0535 0.1994 0.1994 0.4572 0.4572 0.6244 0.6244 0.7242 0.7242 0.8514 0.8514 4.5816 4.5816 5.0516 5.0516 5.2393 5.2393 7.5627 7.5627 7.7724 7.7724 7.8684 7.8684 8.3299 8.3300 8.3616 8.3617 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0861-0.5983 ( 7798 PWs) bands (ev): -36.3440 -36.3440 -36.1117 -36.1117 -36.1108 -36.1108 -17.6144 -17.6144 -17.3758 -17.3758 -17.3709 -17.3709 -17.2928 -17.2928 -17.0795 -17.0795 -17.0214 -17.0214 -17.0142 -17.0142 -16.9337 -16.9337 -16.9278 -16.9278 -11.0477 -11.0477 -11.0067 -11.0067 -0.2480 -0.2480 0.0560 0.0560 0.2488 0.2488 0.5271 0.5271 0.6834 0.6834 0.8130 0.8130 0.9550 0.9550 4.9587 4.9587 5.1399 5.1399 5.2554 5.2554 7.0944 7.0944 7.4250 7.4250 7.7518 7.7518 8.0204 8.0204 8.2958 8.2959 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0861-0.2459 ( 7815 PWs) bands (ev): -36.3443 -36.3443 -36.1121 -36.1121 -36.1110 -36.1110 -17.6119 -17.6119 -17.3752 -17.3752 -17.3668 -17.3668 -17.2895 -17.2895 -17.0800 -17.0800 -17.0219 -17.0219 -17.0104 -17.0104 -16.9296 -16.9296 -16.9222 -16.9222 -11.1030 -11.1030 -11.0129 -11.0129 -0.4002 -0.4002 0.1237 0.1237 0.3904 0.3904 0.6433 0.6433 0.7422 0.7422 1.0261 1.0261 1.0665 1.0665 4.8404 4.8404 5.3446 5.3446 5.8845 5.8845 6.7653 6.7653 7.3951 7.3951 7.3990 7.3990 7.6418 7.6418 8.0021 8.0022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0861 0.1065 ( 7840 PWs) bands (ev): -36.3444 -36.3444 -36.1123 -36.1123 -36.1110 -36.1110 -17.6112 -17.6112 -17.3753 -17.3753 -17.3662 -17.3662 -17.2883 -17.2883 -17.0802 -17.0802 -17.0222 -17.0222 -17.0098 -17.0098 -16.9281 -16.9281 -16.9204 -16.9204 -11.1139 -11.1139 -11.0140 -11.0140 -0.4456 -0.4456 0.1120 0.1120 0.3822 0.3822 0.6835 0.6835 0.8055 0.8055 1.0502 1.0502 1.1387 1.1387 4.7270 4.7270 5.3369 5.3369 6.2486 6.2486 6.5422 6.5422 7.1829 7.1829 7.6621 7.6621 7.8082 7.8083 7.8499 7.8499 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 0.9739 0.9739 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3174 0.7377 ( 7810 PWs) bands (ev): -36.3439 -36.3439 -36.1115 -36.1115 -36.1108 -36.1108 -17.6157 -17.6157 -17.3752 -17.3752 -17.3726 -17.3726 -17.2946 -17.2946 -17.0793 -17.0793 -17.0204 -17.0204 -17.0158 -17.0158 -16.9356 -16.9356 -16.9308 -16.9308 -11.0271 -11.0271 -11.0077 -11.0077 -0.2027 -0.2027 0.0172 0.0172 0.1858 0.1858 0.5188 0.5188 0.6952 0.6952 0.7818 0.7818 0.9150 0.9150 4.6899 4.6899 5.2310 5.2310 5.3403 5.3403 6.9422 6.9422 7.3313 7.3313 7.8493 7.8493 8.0690 8.0690 8.3823 8.3824 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3174 1.0901 ( 7798 PWs) bands (ev): -36.3439 -36.3439 -36.1115 -36.1115 -36.1107 -36.1107 -17.6161 -17.6161 -17.3763 -17.3763 -17.3741 -17.3741 -17.2947 -17.2947 -17.0796 -17.0796 -17.0220 -17.0220 -17.0164 -17.0164 -16.9363 -16.9363 -16.9307 -16.9307 -11.0057 -11.0057 -11.0013 -11.0013 -0.1707 -0.1707 -0.0464 -0.0464 0.2131 0.2131 0.4555 0.4555 0.6139 0.6139 0.7269 0.7269 0.8604 0.8604 4.6157 4.6157 5.0412 5.0412 5.2360 5.2360 7.5372 7.5372 7.7479 7.7479 7.9193 7.9193 8.3333 8.3336 8.3653 8.3654 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3174 1.4425 ( 7807 PWs) bands (ev): -36.3441 -36.3441 -36.1117 -36.1117 -36.1110 -36.1110 -17.6140 -17.6140 -17.3759 -17.3759 -17.3729 -17.3729 -17.2918 -17.2918 -17.0797 -17.0797 -17.0213 -17.0213 -17.0163 -17.0163 -16.9319 -16.9319 -16.9272 -16.9272 -11.0273 -11.0273 -11.0110 -11.0110 -0.3005 -0.3005 0.0435 0.0435 0.2188 0.2188 0.4857 0.4857 0.7127 0.7127 0.7942 0.7942 0.9355 0.9355 4.8531 4.8531 5.0990 5.0990 5.1532 5.1532 7.4921 7.4921 7.6201 7.6201 7.8344 7.8344 8.0087 8.0088 8.3398 8.3401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3174-0.3195 ( 7808 PWs) bands (ev): -36.3444 -36.3444 -36.1120 -36.1120 -36.1112 -36.1112 -17.6116 -17.6116 -17.3748 -17.3748 -17.3696 -17.3696 -17.2886 -17.2886 -17.0798 -17.0798 -17.0206 -17.0206 -17.0140 -17.0140 -16.9272 -16.9272 -16.9228 -16.9228 -11.0760 -11.0760 -11.0215 -11.0215 -0.5144 -0.5144 0.1360 0.1360 0.3681 0.3681 0.6510 0.6510 0.8042 0.8042 0.9682 0.9682 1.0517 1.0517 4.7489 4.7489 5.1048 5.1048 5.9336 5.9336 6.7925 6.7925 7.1961 7.1961 7.4344 7.4344 7.9004 7.9004 8.1136 8.1137 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3174 0.0329 ( 7813 PWs) bands (ev): -36.3444 -36.3444 -36.1120 -36.1120 -36.1112 -36.1112 -17.6113 -17.6113 -17.3743 -17.3743 -17.3673 -17.3673 -17.2885 -17.2885 -17.0800 -17.0800 -17.0202 -17.0202 -17.0119 -17.0119 -16.9272 -16.9272 -16.9220 -16.9220 -11.1004 -11.1004 -11.0249 -11.0249 -0.5160 -0.5160 0.1484 0.1484 0.4443 0.4443 0.6878 0.6878 0.8193 0.8193 1.0454 1.0454 1.1120 1.1120 4.6647 4.6647 5.3515 5.3515 6.1226 6.1226 6.5811 6.5811 7.1993 7.1993 7.5746 7.5746 7.6079 7.6080 7.9290 7.9292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3174 0.3853 ( 7808 PWs) bands (ev): -36.3442 -36.3442 -36.1118 -36.1118 -36.1110 -36.1110 -17.6132 -17.6132 -17.3743 -17.3743 -17.3690 -17.3690 -17.2915 -17.2915 -17.0796 -17.0796 -17.0198 -17.0198 -17.0131 -17.0131 -16.9313 -16.9313 -16.9264 -16.9264 -11.0761 -11.0761 -11.0179 -11.0179 -0.3697 -0.3697 0.1471 0.1471 0.3699 0.3699 0.5678 0.5678 0.7211 0.7211 0.9399 0.9399 1.0324 1.0324 4.9896 4.9896 5.4219 5.4219 5.4631 5.4631 7.0058 7.0058 7.0643 7.0643 7.1893 7.1893 7.5097 7.5097 8.1195 8.1196 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6076-0.3776 ( 7799 PWs) bands (ev): -36.3439 -36.3439 -36.1116 -36.1116 -36.1107 -36.1107 -17.6157 -17.6157 -17.3759 -17.3759 -17.3718 -17.3718 -17.2946 -17.2946 -17.0794 -17.0794 -17.0216 -17.0216 -17.0146 -17.0146 -16.9363 -16.9363 -16.9300 -16.9300 -11.0277 -11.0277 -11.0072 -11.0072 -0.2409 -0.2409 0.0482 0.0482 0.3157 0.3157 0.4825 0.4825 0.6524 0.6524 0.7143 0.7143 0.9280 0.9280 4.6559 4.6559 5.1983 5.1983 5.3596 5.3596 7.0955 7.0955 7.3677 7.3677 7.6923 7.6923 8.4092 8.4092 8.4455 8.4456 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6076-0.0253 ( 7804 PWs) bands (ev): -36.3442 -36.3442 -36.1119 -36.1119 -36.1109 -36.1109 -17.6135 -17.6135 -17.3765 -17.3765 -17.3718 -17.3718 -17.2910 -17.2910 -17.0797 -17.0797 -17.0223 -17.0223 -17.0151 -17.0151 -16.9315 -16.9315 -16.9256 -16.9256 -11.0415 -11.0415 -11.0051 -11.0051 -0.3258 -0.3258 0.0344 0.0344 0.3102 0.3102 0.4764 0.4764 0.6793 0.6793 0.8021 0.8021 0.9702 0.9702 4.7925 4.7925 5.1359 5.1359 5.2750 5.2750 7.3891 7.3891 7.6369 7.6369 7.7074 7.7074 8.2743 8.2743 8.3444 8.3444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6076 0.3271 ( 7801 PWs) bands (ev): -36.3444 -36.3444 -36.1119 -36.1119 -36.1113 -36.1113 -17.6115 -17.6115 -17.3746 -17.3746 -17.3722 -17.3722 -17.2879 -17.2879 -17.0797 -17.0797 -17.0205 -17.0205 -17.0166 -17.0166 -16.9259 -16.9259 -16.9228 -16.9228 -11.0485 -11.0485 -11.0292 -11.0292 -0.5723 -0.5723 0.0860 0.0860 0.4522 0.4522 0.5491 0.5491 0.8332 0.8332 0.9074 0.9074 1.0461 1.0461 4.6332 4.6332 5.0071 5.0071 5.9858 5.9858 6.8185 6.8185 7.1043 7.1043 7.3141 7.3141 8.1102 8.1102 8.4192 8.4194 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6076-1.4348 ( 7798 PWs) bands (ev): -36.3444 -36.3444 -36.1118 -36.1118 -36.1114 -36.1114 -17.6116 -17.6116 -17.3738 -17.3738 -17.3707 -17.3707 -17.2885 -17.2885 -17.0798 -17.0798 -17.0189 -17.0189 -17.0158 -17.0158 -16.9261 -16.9261 -16.9239 -16.9239 -11.0655 -11.0655 -11.0320 -11.0320 -0.5632 -0.5632 0.1943 0.1943 0.4097 0.4097 0.6280 0.6280 0.8216 0.8216 0.9393 0.9393 1.0443 1.0443 4.8252 4.8252 5.0584 5.0584 5.9134 5.9134 6.7032 6.7032 7.1230 7.1230 7.3099 7.3099 7.9842 7.9842 8.1126 8.1126 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6076-1.0824 ( 7803 PWs) bands (ev): -36.3441 -36.3441 -36.1115 -36.1115 -36.1111 -36.1111 -17.6138 -17.6138 -17.3734 -17.3734 -17.3704 -17.3704 -17.2922 -17.2922 -17.0795 -17.0795 -17.0179 -17.0179 -17.0152 -17.0152 -16.9313 -16.9313 -16.9285 -16.9285 -11.0652 -11.0652 -11.0206 -11.0206 -0.3624 -0.3624 0.1505 0.1505 0.3412 0.3412 0.5453 0.5453 0.7287 0.7287 0.9199 0.9199 1.0246 1.0246 5.1046 5.1046 5.3045 5.3045 5.5108 5.5108 6.7987 6.7987 6.8588 6.8588 7.3271 7.3271 7.5047 7.5047 8.0457 8.0457 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6076-0.7300 ( 7811 PWs) bands (ev): -36.3439 -36.3439 -36.1114 -36.1114 -36.1108 -36.1108 -17.6159 -17.6159 -17.3738 -17.3738 -17.3719 -17.3719 -17.2952 -17.2952 -17.0790 -17.0790 -17.0188 -17.0188 -17.0155 -17.0155 -16.9358 -16.9358 -16.9319 -16.9319 -11.0368 -11.0368 -11.0176 -11.0176 -0.2966 -0.2966 0.0868 0.0868 0.3059 0.3059 0.5702 0.5702 0.6673 0.6673 0.8470 0.8470 0.9422 0.9422 4.6691 4.6691 5.4983 5.4983 5.5525 5.5525 6.5229 6.5229 6.8160 6.8160 7.6336 7.6336 8.0509 8.0509 8.3897 8.3898 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3764-0.0988 ( 7819 PWs) bands (ev): -36.3442 -36.3442 -36.1121 -36.1121 -36.1108 -36.1108 -17.6129 -17.6129 -17.3766 -17.3766 -17.3687 -17.3687 -17.2906 -17.2906 -17.0798 -17.0798 -17.0231 -17.0231 -17.0118 -17.0118 -16.9316 -16.9316 -16.9236 -16.9236 -11.0772 -11.0772 -11.0013 -11.0013 -0.2855 -0.2855 0.0581 0.0581 0.3114 0.3114 0.5410 0.5410 0.6798 0.6798 0.9073 0.9073 0.9961 0.9961 4.9566 4.9566 5.1657 5.1657 5.4465 5.4465 7.1097 7.1097 7.6253 7.6253 7.7132 7.7132 8.0939 8.0939 8.1363 8.1364 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3764 0.2536 ( 7817 PWs) bands (ev): -36.3444 -36.3444 -36.1121 -36.1121 -36.1111 -36.1111 -17.6114 -17.6114 -17.3763 -17.3763 -17.3702 -17.3702 -17.2877 -17.2877 -17.0798 -17.0798 -17.0225 -17.0225 -17.0144 -17.0144 -16.9269 -16.9269 -16.9211 -16.9211 -11.0708 -11.0708 -11.0095 -11.0095 -0.4896 -0.4896 0.0082 0.0082 0.2964 0.2964 0.6456 0.6456 0.8125 0.8125 0.9635 0.9635 1.0810 1.0810 4.5448 4.5448 5.0560 5.0560 6.0907 6.0907 6.9493 6.9493 7.2410 7.2411 7.2476 7.2476 7.9325 7.9325 8.2440 8.2440 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3764 0.6060 ( 7799 PWs) bands (ev): -36.3443 -36.3443 -36.1118 -36.1118 -36.1112 -36.1112 -17.6120 -17.6120 -17.3746 -17.3746 -17.3726 -17.3726 -17.2888 -17.2888 -17.0797 -17.0797 -17.0204 -17.0204 -17.0167 -17.0167 -16.9273 -16.9273 -16.9240 -16.9240 -11.0397 -11.0397 -11.0286 -11.0286 -0.5225 -0.5225 0.1079 0.1079 0.4015 0.4015 0.5269 0.5269 0.8107 0.8107 0.8512 0.8512 1.0124 1.0124 4.7100 4.7100 5.0279 5.0279 5.7305 5.7305 6.9943 6.9943 7.2225 7.2225 7.3824 7.3824 8.2134 8.2134 8.4625 8.4626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3764-1.1560 ( 7794 PWs) bands (ev): -36.3440 -36.3440 -36.1115 -36.1115 -36.1111 -36.1111 -17.6144 -17.6144 -17.3741 -17.3741 -17.3727 -17.3727 -17.2927 -17.2927 -17.0795 -17.0795 -17.0188 -17.0188 -17.0167 -17.0167 -16.9323 -16.9323 -16.9292 -16.9292 -11.0402 -11.0402 -11.0139 -11.0139 -0.2703 -0.2703 0.0437 0.0437 0.2049 0.2049 0.5565 0.5565 0.7280 0.7280 0.8492 0.8492 0.9418 0.9418 5.0315 5.0315 5.1876 5.1876 5.2038 5.2038 7.0984 7.0984 7.1634 7.1634 7.5678 7.5678 7.7562 7.7562 8.2295 8.2295 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3764-0.8036 ( 7798 PWs) bands (ev): -36.3438 -36.3438 -36.1114 -36.1114 -36.1107 -36.1107 -17.6161 -17.6161 -17.3740 -17.3740 -17.3718 -17.3718 -17.2954 -17.2954 -17.0789 -17.0789 -17.0192 -17.0192 -17.0153 -17.0153 -16.9363 -16.9363 -16.9320 -16.9320 -11.0318 -11.0318 -11.0201 -11.0201 -0.3012 -0.3012 0.0810 0.0810 0.3253 0.3253 0.5648 0.5648 0.6753 0.6753 0.8265 0.8265 0.9384 0.9384 4.6080 4.6080 5.4683 5.4683 5.5771 5.5771 6.6134 6.6134 6.7665 6.7665 7.7284 7.7284 8.0524 8.0524 8.4816 8.4818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3764-0.4512 ( 7792 PWs) bands (ev): -36.3439 -36.3439 -36.1117 -36.1117 -36.1106 -36.1106 -17.6152 -17.6152 -17.3755 -17.3755 -17.3694 -17.3694 -17.2944 -17.2944 -17.0792 -17.0792 -17.0213 -17.0213 -17.0126 -17.0126 -16.9362 -16.9362 -16.9291 -16.9291 -11.0518 -11.0518 -11.0125 -11.0125 -0.2749 -0.2749 0.1090 0.1090 0.3489 0.3489 0.5558 0.5558 0.6643 0.6643 0.8126 0.8126 0.9583 0.9583 4.6938 4.6938 5.2981 5.2981 5.4413 5.4413 6.9465 6.9465 7.2458 7.2458 7.6842 7.6842 8.2098 8.2099 8.3018 8.3019 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2902-0.3601 ( 7804 PWs) bands (ev): -36.3444 -36.3444 -36.1120 -36.1120 -36.1112 -36.1112 -17.6113 -17.6113 -17.3755 -17.3755 -17.3714 -17.3714 -17.2875 -17.2875 -17.0797 -17.0797 -17.0214 -17.0214 -17.0159 -17.0159 -16.9259 -16.9259 -16.9218 -16.9218 -11.0579 -11.0579 -11.0195 -11.0195 -0.5226 -0.5226 -0.0762 -0.0762 0.5026 0.5026 0.5651 0.5651 0.8751 0.8751 0.9016 0.9016 1.0724 1.0724 4.4777 4.4777 5.0409 5.0409 6.0936 6.0936 6.9326 6.9326 7.0601 7.0601 7.5190 7.5190 7.7662 7.7662 8.4337 8.4338 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2902-0.0077 ( 7807 PWs) bands (ev): -36.3443 -36.3443 -36.1119 -36.1119 -36.1111 -36.1111 -17.6124 -17.6124 -17.3758 -17.3758 -17.3707 -17.3707 -17.2896 -17.2896 -17.0798 -17.0798 -17.0216 -17.0216 -17.0146 -17.0146 -16.9292 -16.9292 -16.9239 -16.9239 -11.0601 -11.0601 -11.0118 -11.0118 -0.4122 -0.4122 0.0473 0.0473 0.3257 0.3257 0.5860 0.5860 0.7550 0.7550 0.8901 0.8901 1.0063 1.0063 4.7593 4.7593 5.0854 5.0854 5.6124 5.6124 7.2066 7.2066 7.3364 7.3364 7.7173 7.7173 7.8331 7.8331 8.1401 8.1401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2902 0.3447 ( 7800 PWs) bands (ev): -36.3440 -36.3440 -36.1117 -36.1117 -36.1108 -36.1108 -17.6148 -17.6148 -17.3752 -17.3752 -17.3705 -17.3705 -17.2936 -17.2936 -17.0794 -17.0794 -17.0206 -17.0206 -17.0139 -17.0139 -16.9345 -16.9345 -16.9290 -16.9290 -11.0502 -11.0502 -11.0104 -11.0104 -0.2561 -0.2561 0.0764 0.0764 0.2697 0.2697 0.5464 0.5464 0.6899 0.6899 0.8337 0.8337 0.9584 0.9584 4.8616 4.8616 5.2973 5.2973 5.3537 5.3537 6.8229 6.8229 7.2510 7.2510 7.6746 7.6746 8.0148 8.0148 8.2346 8.2346 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2902-1.4172 ( 7818 PWs) bands (ev): -36.3438 -36.3438 -36.1115 -36.1115 -36.1107 -36.1107 -17.6161 -17.6161 -17.3743 -17.3743 -17.3711 -17.3711 -17.2956 -17.2956 -17.0789 -17.0789 -17.0194 -17.0194 -17.0148 -17.0148 -16.9367 -16.9367 -16.9319 -16.9319 -11.0290 -11.0290 -11.0258 -11.0258 -0.3063 -0.3063 0.0641 0.0641 0.3597 0.3597 0.6074 0.6074 0.6673 0.6673 0.8430 0.8430 0.9098 0.9098 4.5812 4.5812 5.4673 5.4673 5.6181 5.6181 6.3337 6.3337 7.2334 7.2334 7.6540 7.6540 8.0051 8.0052 8.0887 8.0887 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 0.0672 0.0672 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5215-0.0812 ( 7803 PWs) bands (ev): -36.3442 -36.3442 -36.1118 -36.1118 -36.1110 -36.1110 -17.6130 -17.6130 -17.3760 -17.3760 -17.3724 -17.3724 -17.2902 -17.2902 -17.0797 -17.0797 -17.0216 -17.0216 -17.0161 -17.0161 -16.9299 -16.9299 -16.9251 -16.9251 -11.0374 -11.0374 -11.0133 -11.0133 -0.3933 -0.3933 0.0240 0.0240 0.3407 0.3407 0.4917 0.4917 0.7533 0.7533 0.8090 0.8090 0.9779 0.9779 4.7061 4.7061 5.0928 5.0928 5.4221 5.4221 7.4408 7.4408 7.4789 7.4789 7.5892 7.5892 8.1133 8.1133 8.4757 8.4765 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5215 0.2712 ( 7799 PWs) bands (ev): -36.3439 -36.3439 -36.1116 -36.1116 -36.1107 -36.1107 -17.6154 -17.6154 -17.3763 -17.3763 -17.3726 -17.3726 -17.2940 -17.2940 -17.0795 -17.0795 -17.0219 -17.0219 -17.0153 -17.0153 -16.9354 -16.9354 -16.9294 -16.9294 -11.0237 -11.0237 -11.0029 -11.0029 -0.2075 -0.2075 0.0093 0.0093 0.2567 0.2567 0.4620 0.4620 0.6419 0.6419 0.7279 0.7279 0.9131 0.9131 4.7550 4.7550 5.0696 5.0696 5.2598 5.2598 7.2856 7.2856 7.5480 7.5480 7.9468 7.9468 8.2689 8.2689 8.3936 8.3937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5215 0.6236 ( 7804 PWs) bands (ev): -36.3438 -36.3438 -36.1115 -36.1115 -36.1107 -36.1107 -17.6161 -17.6161 -17.3746 -17.3746 -17.3721 -17.3721 -17.2953 -17.2953 -17.0791 -17.0791 -17.0199 -17.0199 -17.0154 -17.0154 -16.9364 -16.9364 -16.9317 -16.9317 -11.0260 -11.0260 -11.0159 -11.0159 -0.2667 -0.2667 0.0519 0.0519 0.2859 0.2859 0.5279 0.5279 0.6965 0.6965 0.7845 0.7845 0.9280 0.9280 4.5927 4.5927 5.3695 5.3695 5.4795 5.4795 6.6593 6.6593 7.1571 7.1571 7.8053 7.8053 8.0389 8.0389 8.3221 8.3222 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5215-1.1384 ( 7808 PWs) bands (ev): -36.3440 -36.3440 -36.1116 -36.1116 -36.1110 -36.1110 -17.6143 -17.6143 -17.3739 -17.3739 -17.3700 -17.3700 -17.2931 -17.2931 -17.0794 -17.0794 -17.0190 -17.0190 -17.0140 -17.0140 -16.9330 -16.9330 -16.9289 -16.9289 -11.0643 -11.0643 -11.0173 -11.0173 -0.3263 -0.3263 0.1429 0.1429 0.3362 0.3362 0.5412 0.5412 0.6996 0.6996 0.9088 0.9088 1.0122 1.0122 5.0232 5.0232 5.3486 5.3486 5.5317 5.5317 6.6830 6.6830 6.8837 6.8837 7.3754 7.3754 7.6614 7.6614 8.1407 8.1408 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5215-0.7860 ( 7804 PWs) bands (ev): -36.3443 -36.3443 -36.1119 -36.1119 -36.1112 -36.1112 -17.6119 -17.6119 -17.3743 -17.3743 -17.3689 -17.3689 -17.2893 -17.2893 -17.0798 -17.0798 -17.0198 -17.0198 -17.0135 -17.0135 -16.9280 -16.9280 -16.9237 -16.9237 -11.0821 -11.0821 -11.0237 -11.0237 -0.4908 -0.4908 0.1604 0.1604 0.4026 0.4026 0.6411 0.6411 0.7859 0.7859 0.9812 0.9812 1.0558 1.0558 4.8019 4.8019 5.2484 5.2484 5.8362 5.8362 6.8092 6.8092 7.2174 7.2174 7.3656 7.3656 7.6041 7.6041 8.0037 8.0038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5215-0.4336 ( 7795 PWs) bands (ev): -36.3444 -36.3444 -36.1120 -36.1120 -36.1113 -36.1113 -17.6113 -17.6113 -17.3747 -17.3747 -17.3709 -17.3709 -17.2877 -17.2877 -17.0798 -17.0798 -17.0205 -17.0205 -17.0155 -17.0155 -16.9258 -16.9258 -16.9223 -16.9223 -11.0642 -11.0642 -11.0261 -11.0261 -0.5711 -0.5711 0.0956 0.0956 0.4173 0.4173 0.6312 0.6312 0.8393 0.8393 0.9488 0.9488 1.0631 1.0631 4.6529 4.6529 5.0191 5.0191 6.0908 6.0908 6.7141 6.7141 7.0774 7.0774 7.3703 7.3703 8.0667 8.0667 8.2947 8.2948 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7527 0.1976 ( 7792 PWs) bands (ev): -36.3439 -36.3439 -36.1115 -36.1115 -36.1107 -36.1107 -17.6159 -17.6159 -17.3763 -17.3763 -17.3743 -17.3743 -17.2943 -17.2943 -17.0797 -17.0797 -17.0220 -17.0220 -17.0166 -17.0166 -16.9357 -16.9357 -16.9303 -16.9303 -11.0040 -11.0040 -11.0033 -11.0033 -0.1731 -0.1731 -0.0229 -0.0229 0.1572 0.1572 0.4850 0.4850 0.5947 0.5947 0.7516 0.7516 0.8521 0.8521 4.6668 4.6668 4.9995 4.9995 5.2143 5.2143 7.5883 7.5883 7.9228 7.9228 8.0268 8.0268 8.1762 8.1763 8.2484 8.2484 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7527 0.5500 ( 7810 PWs) bands (ev): -36.3439 -36.3439 -36.1115 -36.1115 -36.1108 -36.1108 -17.6161 -17.6161 -17.3755 -17.3755 -17.3740 -17.3740 -17.2948 -17.2948 -17.0795 -17.0795 -17.0210 -17.0210 -17.0166 -17.0166 -16.9360 -16.9360 -16.9312 -16.9312 -11.0139 -11.0139 -11.0031 -11.0031 -0.1628 -0.1628 -0.0061 -0.0061 0.1158 0.1158 0.5094 0.5094 0.6486 0.6486 0.7741 0.7741 0.8756 0.8756 4.6111 4.6111 5.1452 5.1452 5.2791 5.2791 7.3075 7.3075 7.4719 7.4719 7.8350 7.8350 8.0834 8.0834 8.5730 8.5732 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7527 0.9024 ( 7796 PWs) bands (ev): -36.3441 -36.3441 -36.1115 -36.1115 -36.1112 -36.1112 -17.6138 -17.6138 -17.3736 -17.3736 -17.3713 -17.3713 -17.2921 -17.2921 -17.0795 -17.0795 -17.0180 -17.0180 -17.0160 -17.0160 -16.9311 -16.9311 -16.9286 -16.9286 -11.0566 -11.0566 -11.0191 -11.0191 -0.3470 -0.3470 0.1131 0.1131 0.2980 0.2980 0.5620 0.5620 0.7369 0.7369 0.8943 0.8943 0.9928 0.9928 5.1189 5.1189 5.2422 5.2422 5.3618 5.3618 6.9169 6.9169 6.9851 6.9851 7.3789 7.3789 7.6098 7.6098 8.1098 8.1098 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7527-0.8596 ( 7821 PWs) bands (ev): -36.3444 -36.3444 -36.1117 -36.1117 -36.1115 -36.1115 -17.6115 -17.6115 -17.3733 -17.3733 -17.3683 -17.3683 -17.2889 -17.2889 -17.0799 -17.0799 -17.0172 -17.0172 -17.0146 -17.0146 -16.9262 -16.9262 -16.9242 -16.9242 -11.0889 -11.0889 -11.0359 -11.0359 -0.5496 -0.5496 0.1622 0.1622 0.5449 0.5449 0.6464 0.6464 0.8415 0.8415 1.0022 1.0022 1.1101 1.1101 4.6757 4.6757 5.4264 5.4264 5.9660 5.9660 6.6002 6.6002 7.3507 7.3507 7.3884 7.3884 7.5352 7.5352 7.5580 7.5580 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7527-0.5072 ( 7799 PWs) bands (ev): -36.3444 -36.3444 -36.1117 -36.1117 -36.1115 -36.1115 -17.6113 -17.6113 -17.3734 -17.3734 -17.3694 -17.3694 -17.2883 -17.2883 -17.0799 -17.0799 -17.0178 -17.0178 -17.0154 -17.0154 -16.9254 -16.9254 -16.9237 -16.9237 -11.0787 -11.0787 -11.0364 -11.0364 -0.5850 -0.5850 0.1909 0.1909 0.4907 0.4907 0.6550 0.6550 0.8539 0.8539 0.9748 0.9748 1.0816 1.0816 4.7280 4.7280 5.2118 5.2118 6.0508 6.0508 6.5300 6.5300 7.1669 7.1669 7.2858 7.2858 7.8893 7.8894 7.9810 7.9811 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7527-0.1548 ( 7781 PWs) bands (ev): -36.3441 -36.3441 -36.1116 -36.1116 -36.1111 -36.1111 -17.6134 -17.6134 -17.3745 -17.3745 -17.3728 -17.3728 -17.2910 -17.2910 -17.0796 -17.0796 -17.0197 -17.0197 -17.0168 -17.0168 -16.9302 -16.9302 -16.9270 -16.9270 -11.0361 -11.0361 -11.0203 -11.0203 -0.3810 -0.3810 0.1043 0.1043 0.2489 0.2489 0.5497 0.5497 0.7544 0.7544 0.8288 0.8288 0.9547 0.9547 4.9510 4.9510 5.0864 5.0864 5.2922 5.2922 7.2484 7.2484 7.3103 7.3103 7.5273 7.5273 7.9897 7.9897 8.1865 8.1865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.2979 ev ! total energy = -296.80675753 Ry Harris-Foulkes estimate = -296.80675753 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -114.40291310 Ry hartree contribution = 67.06226450 Ry xc contribution = -59.75181185 Ry ewald contribution = -189.71428674 Ry smearing contrib. (-TS) = -0.00001034 Ry convergence has been achieved in 13 iterations Writing output data file Ca3SiBr2.save init_run : 6.23s CPU 6.77s WALL ( 1 calls) electrons : 258.60s CPU 266.41s WALL ( 1 calls) Called by init_run: wfcinit : 5.60s CPU 5.91s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 222.54s CPU 229.62s WALL ( 13 calls) sum_band : 34.06s CPU 34.29s WALL ( 13 calls) v_of_rho : 0.17s CPU 0.17s WALL ( 14 calls) v_h : 0.02s CPU 0.01s WALL ( 14 calls) v_xc : 0.16s CPU 0.16s WALL ( 14 calls) newd : 1.62s CPU 1.67s WALL ( 14 calls) mix_rho : 0.11s CPU 0.11s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.58s CPU 0.64s WALL ( 1674 calls) cegterg : 214.91s CPU 216.52s WALL ( 806 calls) Called by sum_band: sum_band:bec : 3.64s CPU 3.65s WALL ( 806 calls) addusdens : 1.34s CPU 1.33s WALL ( 13 calls) Called by *egterg: h_psi : 153.36s CPU 154.37s WALL ( 5407 calls) s_psi : 5.42s CPU 5.35s WALL ( 5407 calls) g_psi : 0.23s CPU 0.25s WALL ( 4539 calls) cdiaghg : 41.92s CPU 42.50s WALL ( 5345 calls) cegterg:over : 6.09s CPU 6.06s WALL ( 4539 calls) cegterg:upda : 6.85s CPU 6.89s WALL ( 4539 calls) cegterg:last : 1.59s CPU 1.52s WALL ( 843 calls) cdiaghg:chol : 2.48s CPU 2.51s WALL ( 5345 calls) cdiaghg:inve : 1.70s CPU 1.65s WALL ( 5345 calls) cdiaghg:para : 2.66s CPU 2.70s WALL ( 10690 calls) Called by h_psi: h_psi:vloc : 141.16s CPU 141.87s WALL ( 5407 calls) h_psi:vnl : 11.76s CPU 12.10s WALL ( 5407 calls) add_vuspsi : 6.07s CPU 6.18s WALL ( 5407 calls) General routines calbec : 7.51s CPU 7.78s WALL ( 6213 calls) fft : 0.34s CPU 0.32s WALL ( 418 calls) ffts : 0.03s CPU 0.05s WALL ( 108 calls) fftw : 153.35s CPU 154.26s WALL ( 643636 calls) interpolate : 0.13s CPU 0.14s WALL ( 108 calls) Parallel routines fft_scatter : 47.31s CPU 47.41s WALL ( 644162 calls) PWSCF : 4m31.33s CPU 4m49.81s WALL This run was terminated on: 15:48:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=