Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:30:31 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 55 37 10 1931 1090 162 Max 56 38 11 1936 1108 169 Sum 3997 2731 767 139237 79049 11905 bravais-lattice index = 14 lattice parameter (alat) = 13.7389 a.u. unit-cell volume = 1817.6182 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 47.0000 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)= 13.738934 celldm(2)= 1.000000 celldm(3)= 0.722814 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.244481 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.244481 0.969654 0.000000 ) a(3) = ( 0.000000 0.000000 0.722814 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.252133 -0.000000 ) b(2) = ( 0.000000 1.031296 -0.000000 ) b(3) = ( 0.000000 0.000000 1.383481 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 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 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Pb 14.00 207.20000 Pb( 1.00) Ca 10.00 40.07800 Ca( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3614072 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3614072 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2766962), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5533924), wk = 0.0250000 k( 4) = ( 0.0000000 0.2578239 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2578239 0.2766962), wk = 0.0500000 k( 6) = ( 0.0000000 0.2578239 0.5533924), wk = 0.0500000 k( 7) = ( 0.0000000 -0.5156479 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 -0.5156479 0.2766962), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5156479 0.5533924), wk = 0.0250000 k( 10) = ( 0.2500000 0.0630332 -0.0000000), wk = 0.0250000 k( 11) = ( 0.2500000 0.0630332 0.2766962), wk = 0.0500000 k( 12) = ( 0.2500000 0.0630332 0.5533924), wk = 0.0500000 k( 13) = ( 0.2500000 0.3208571 -0.0000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.3208571 0.2766962), wk = 0.0500000 k( 15) = ( 0.2500000 0.3208571 0.5533924), wk = 0.0500000 k( 16) = ( 0.2500000 -0.4526147 0.0000000), wk = 0.0250000 k( 17) = ( 0.2500000 -0.4526147 0.2766962), wk = 0.0500000 k( 18) = ( 0.2500000 -0.4526147 0.5533924), wk = 0.0500000 k( 19) = ( 0.2500000 -0.1947908 -0.0000000), wk = 0.0250000 k( 20) = ( 0.2500000 -0.1947908 0.2766962), wk = 0.0500000 k( 21) = ( 0.2500000 -0.1947908 0.5533924), wk = 0.0500000 k( 22) = ( -0.5000000 -0.1260664 0.0000000), wk = 0.0125000 k( 23) = ( -0.5000000 -0.1260664 0.2766962), wk = 0.0250000 k( 24) = ( -0.5000000 -0.1260664 0.5533924), wk = 0.0250000 k( 25) = ( -0.5000000 0.1317576 0.0000000), wk = 0.0250000 k( 26) = ( -0.5000000 0.1317576 0.2766962), wk = 0.0500000 k( 27) = ( -0.5000000 0.1317576 0.5533924), wk = 0.0500000 k( 28) = ( -0.5000000 -0.6417142 0.0000000), wk = 0.0125000 k( 29) = ( -0.5000000 -0.6417142 0.2766962), wk = 0.0250000 k( 30) = ( -0.5000000 -0.6417142 0.5533924), 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 = 0.0500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0500000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 10) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0250000 k( 11) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0500000 k( 12) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0500000 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0500000 k( 15) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0500000 k( 16) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0250000 k( 17) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0500000 k( 18) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0500000 k( 19) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0250000 k( 20) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0500000 k( 21) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0500000 k( 22) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0125000 k( 23) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 24) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 25) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0250000 k( 26) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0500000 k( 27) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0500000 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 29) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 30) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 139237 G-vectors FFT dimensions: ( 75, 75, 54) Smooth grid: 79049 G-vectors FFT dimensions: ( 60, 60, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 284, 110) NL pseudopotentials 0.61 Mb ( 142, 280) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.01 Mb ( 1933) G-vector shells 0.01 Mb ( 954) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.91 Mb ( 284, 440) Each subspace H/S matrix 0.08 Mb ( 73, 73) Each matrix 0.94 Mb ( 280, 2, 110) Arrays for rho mixing 0.69 Mb ( 5625, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 91.96878, renormalised to 92.00000 Starting wfc are 140 randomized atomic wfcs total cpu time spent up to now is 10.7 secs per-process dynamical memory: 60.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.87E-04, avg # of iterations = 7.4 total cpu time spent up to now is 52.1 secs total energy = -725.47506187 Ry Harris-Foulkes estimate = -725.82534125 Ry estimated scf accuracy < 0.56295114 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-04, avg # of iterations = 8.2 total cpu time spent up to now is 73.3 secs total energy = -725.56429051 Ry Harris-Foulkes estimate = -725.78525185 Ry estimated scf accuracy < 0.40426667 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-04, avg # of iterations = 6.2 total cpu time spent up to now is 91.2 secs total energy = -725.65933846 Ry Harris-Foulkes estimate = -725.68387723 Ry estimated scf accuracy < 0.05157844 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-05, avg # of iterations = 8.1 total cpu time spent up to now is 111.7 secs total energy = -725.67460203 Ry Harris-Foulkes estimate = -725.67702532 Ry estimated scf accuracy < 0.00613265 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 6.67E-06, avg # of iterations = 9.5 total cpu time spent up to now is 133.9 secs total energy = -725.67624458 Ry Harris-Foulkes estimate = -725.67629152 Ry estimated scf accuracy < 0.00027825 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 5.8 total cpu time spent up to now is 155.6 secs total energy = -725.67639903 Ry Harris-Foulkes estimate = -725.67641353 Ry estimated scf accuracy < 0.00003958 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-08, avg # of iterations = 3.3 total cpu time spent up to now is 169.0 secs total energy = -725.67640599 Ry Harris-Foulkes estimate = -725.67640821 Ry estimated scf accuracy < 0.00000446 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-09, avg # of iterations = 4.0 total cpu time spent up to now is 187.8 secs total energy = -725.67640832 Ry Harris-Foulkes estimate = -725.67640979 Ry estimated scf accuracy < 0.00000377 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-09, avg # of iterations = 3.2 total cpu time spent up to now is 200.0 secs total energy = -725.67640893 Ry Harris-Foulkes estimate = -725.67640912 Ry estimated scf accuracy < 0.00000044 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-10, avg # of iterations = 5.0 total cpu time spent up to now is 216.1 secs total energy = -725.67640908 Ry Harris-Foulkes estimate = -725.67640910 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-11, avg # of iterations = 4.7 total cpu time spent up to now is 232.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9881 PWs) bands (ev): -34.0219 -34.0219 -34.0123 -34.0123 -34.0074 -34.0074 -34.0028 -34.0028 -33.8612 -33.8612 -33.8493 -33.8493 -15.3164 -15.3164 -15.3132 -15.3132 -15.2935 -15.2935 -15.2729 -15.2729 -15.1886 -15.1886 -15.1267 -15.1267 -14.9625 -14.9625 -14.9387 -14.9387 -14.9311 -14.9311 -14.9310 -14.9310 -14.9086 -14.9086 -14.8990 -14.8990 -14.8724 -14.8724 -14.8716 -14.8716 -14.7723 -14.7723 -14.7693 -14.7693 -14.7351 -14.7351 -14.6951 -14.6951 -9.8884 -9.8884 -9.8883 -9.8883 -9.8792 -9.8792 -9.8784 -9.8784 -7.3392 -7.3392 -7.3386 -7.3386 -7.3300 -7.3300 -7.3286 -7.3286 -7.3193 -7.3193 -7.3166 -7.3166 -0.8518 -0.8518 -0.2394 -0.2394 2.0644 2.0644 2.7496 2.7496 3.8145 3.8145 4.2583 4.2583 5.0493 5.0493 5.7661 5.7661 5.7968 5.7968 6.5921 6.5921 6.7374 6.7374 7.2670 7.2670 7.3275 7.3275 7.9583 7.9583 8.7763 8.7763 8.9333 8.9334 9.0016 9.0016 9.0685 9.0685 9.1659 9.1659 9.3063 9.3063 9.8494 9.8494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9024 0.9024 0.0978 0.0978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2767 ( 9876 PWs) bands (ev): -34.0204 -34.0204 -34.0114 -34.0114 -34.0087 -34.0087 -34.0037 -34.0037 -33.8601 -33.8601 -33.8505 -33.8505 -15.3170 -15.3170 -15.3083 -15.3083 -15.2977 -15.2977 -15.2751 -15.2751 -15.1868 -15.1868 -15.1377 -15.1377 -14.9632 -14.9632 -14.9379 -14.9379 -14.9319 -14.9319 -14.9256 -14.9256 -14.9081 -14.9081 -14.8931 -14.8931 -14.8783 -14.8783 -14.8696 -14.8696 -14.7705 -14.7705 -14.7688 -14.7688 -14.7328 -14.7328 -14.6998 -14.6998 -9.8889 -9.8889 -9.8885 -9.8885 -9.8793 -9.8793 -9.8781 -9.8781 -7.3399 -7.3399 -7.3385 -7.3385 -7.3298 -7.3298 -7.3285 -7.3285 -7.3187 -7.3187 -7.3165 -7.3165 -0.7220 -0.7220 -0.2257 -0.2257 2.1004 2.1004 2.8693 2.8693 3.5092 3.5092 4.0531 4.0531 5.1735 5.1735 5.7982 5.7982 5.8440 5.8440 6.0981 6.0981 6.5295 6.5295 7.1109 7.1109 8.0636 8.0636 8.1011 8.1011 8.4226 8.4226 8.9058 8.9058 9.0960 9.0960 9.2489 9.2489 9.3608 9.3608 9.4407 9.4408 9.8680 9.8680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5534 ( 9882 PWs) bands (ev): -34.0166 -34.0166 -34.0121 -34.0121 -34.0090 -34.0090 -34.0060 -34.0060 -33.8573 -33.8573 -33.8536 -33.8536 -15.3151 -15.3151 -15.3084 -15.3084 -15.2949 -15.2949 -15.2828 -15.2828 -15.1787 -15.1787 -15.1605 -15.1605 -14.9569 -14.9569 -14.9445 -14.9445 -14.9275 -14.9275 -14.9262 -14.9262 -14.8989 -14.8989 -14.8882 -14.8882 -14.8823 -14.8823 -14.8732 -14.8732 -14.7692 -14.7692 -14.7669 -14.7669 -14.7242 -14.7242 -14.7112 -14.7112 -9.8894 -9.8894 -9.8892 -9.8892 -9.8789 -9.8789 -9.8782 -9.8782 -7.3402 -7.3402 -7.3393 -7.3393 -7.3292 -7.3292 -7.3285 -7.3285 -7.3175 -7.3175 -7.3166 -7.3166 -0.4406 -0.4406 -0.2509 -0.2509 2.2930 2.2930 2.8158 2.8158 3.1924 3.1924 3.6292 3.6292 5.2779 5.2779 5.5136 5.5136 5.9996 5.9996 6.3343 6.3343 6.4739 6.4739 6.7776 6.7776 7.9183 7.9183 8.1312 8.1312 8.9196 8.9196 9.0813 9.0813 9.2513 9.2513 9.3347 9.3347 9.5235 9.5235 9.5307 9.5307 9.8510 9.8512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2578-0.0000 ( 9896 PWs) bands (ev): -34.0210 -34.0210 -34.0131 -34.0131 -34.0079 -34.0079 -34.0023 -34.0023 -33.8614 -33.8614 -33.8492 -33.8492 -15.3192 -15.3192 -15.3088 -15.3088 -15.2952 -15.2952 -15.2668 -15.2668 -15.1834 -15.1834 -15.1277 -15.1277 -14.9595 -14.9595 -14.9467 -14.9467 -14.9364 -14.9364 -14.9294 -14.9294 -14.9043 -14.9043 -14.8904 -14.8904 -14.8749 -14.8749 -14.8682 -14.8682 -14.7774 -14.7774 -14.7707 -14.7707 -14.7440 -14.7440 -14.6969 -14.6969 -9.8884 -9.8884 -9.8882 -9.8882 -9.8792 -9.8792 -9.8782 -9.8782 -7.3390 -7.3390 -7.3385 -7.3385 -7.3299 -7.3299 -7.3283 -7.3283 -7.3190 -7.3190 -7.3166 -7.3166 -0.7512 -0.7512 -0.2987 -0.2987 1.8987 1.8987 2.8062 2.8062 3.8187 3.8187 4.2591 4.2591 5.1023 5.1023 5.6229 5.6229 6.0578 6.0578 6.5367 6.5367 6.7216 6.7216 7.0400 7.0400 7.5271 7.5271 8.3509 8.3509 8.7433 8.7433 8.8258 8.8258 8.8686 8.8686 8.9283 8.9283 9.1162 9.1162 9.3480 9.3480 9.8848 9.8849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2578 0.2767 ( 9882 PWs) bands (ev): -34.0196 -34.0196 -34.0120 -34.0120 -34.0090 -34.0090 -34.0033 -34.0033 -33.8603 -33.8603 -33.8505 -33.8505 -15.3172 -15.3172 -15.3061 -15.3061 -15.2974 -15.2974 -15.2714 -15.2714 -15.1820 -15.1820 -15.1377 -15.1377 -14.9617 -14.9617 -14.9455 -14.9455 -14.9378 -14.9378 -14.9182 -14.9182 -14.9064 -14.9064 -14.8903 -14.8903 -14.8781 -14.8781 -14.8667 -14.8667 -14.7768 -14.7768 -14.7710 -14.7710 -14.7389 -14.7389 -14.7010 -14.7010 -9.8889 -9.8889 -9.8885 -9.8885 -9.8792 -9.8792 -9.8779 -9.8779 -7.3397 -7.3397 -7.3384 -7.3384 -7.3297 -7.3297 -7.3282 -7.3282 -7.3185 -7.3185 -7.3165 -7.3165 -0.6365 -0.6365 -0.2698 -0.2698 1.9903 1.9903 2.8847 2.8847 3.5217 3.5217 4.0528 4.0528 5.1764 5.1764 5.6352 5.6352 5.9336 5.9336 6.2007 6.2007 6.6341 6.6341 6.9291 6.9291 8.1560 8.1560 8.2887 8.2887 8.3765 8.3765 8.9409 8.9409 9.0763 9.0763 9.1950 9.1950 9.3562 9.3562 9.6020 9.6020 9.7706 9.7707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2578 0.5534 ( 9874 PWs) bands (ev): -34.0162 -34.0162 -34.0122 -34.0122 -34.0092 -34.0092 -34.0059 -34.0059 -33.8574 -33.8574 -33.8536 -33.8536 -15.3125 -15.3125 -15.3057 -15.3057 -15.2948 -15.2948 -15.2823 -15.2823 -15.1749 -15.1749 -15.1584 -15.1584 -14.9586 -14.9586 -14.9497 -14.9497 -14.9333 -14.9333 -14.9159 -14.9159 -14.8985 -14.8985 -14.8897 -14.8897 -14.8834 -14.8834 -14.8684 -14.8684 -14.7770 -14.7770 -14.7695 -14.7695 -14.7266 -14.7266 -14.7119 -14.7119 -9.8893 -9.8893 -9.8891 -9.8891 -9.8788 -9.8788 -9.8781 -9.8781 -7.3401 -7.3401 -7.3392 -7.3392 -7.3290 -7.3290 -7.3283 -7.3283 -7.3174 -7.3174 -7.3165 -7.3165 -0.3962 -0.3962 -0.2562 -0.2562 2.2828 2.2828 2.8420 2.8420 3.1538 3.1538 3.5883 3.5883 5.1788 5.1788 5.3769 5.3769 6.0382 6.0382 6.3272 6.3272 6.5865 6.5865 6.8865 6.8865 8.0259 8.0259 8.1496 8.1496 8.8380 8.8380 8.9732 8.9732 9.1596 9.1596 9.3555 9.3555 9.5500 9.5500 9.6813 9.6814 9.9008 9.9009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5156 0.0000 ( 9862 PWs) bands (ev): -34.0198 -34.0198 -34.0141 -34.0141 -34.0082 -34.0082 -34.0019 -34.0019 -33.8617 -33.8617 -33.8492 -33.8492 -15.3205 -15.3205 -15.3058 -15.3058 -15.2962 -15.2962 -15.2616 -15.2616 -15.1771 -15.1771 -15.1294 -15.1294 -14.9537 -14.9537 -14.9521 -14.9521 -14.9392 -14.9392 -14.9367 -14.9367 -14.8907 -14.8907 -14.8904 -14.8904 -14.8730 -14.8730 -14.8673 -14.8673 -14.7825 -14.7825 -14.7717 -14.7717 -14.7549 -14.7549 -14.6981 -14.6981 -9.8884 -9.8884 -9.8881 -9.8881 -9.8791 -9.8791 -9.8780 -9.8780 -7.3387 -7.3387 -7.3385 -7.3385 -7.3298 -7.3298 -7.3281 -7.3281 -7.3187 -7.3187 -7.3167 -7.3167 -0.5767 -0.5767 -0.4318 -0.4318 1.7555 1.7555 2.8429 2.8429 3.8230 3.8230 4.2600 4.2600 5.2238 5.2238 5.6039 5.6039 5.9372 5.9372 6.5894 6.5894 6.6547 6.6547 7.0750 7.0750 7.9699 7.9699 8.3542 8.3542 8.3949 8.3949 8.7064 8.7064 8.8503 8.8503 8.9862 8.9862 9.1932 9.1932 9.6094 9.6094 9.8780 9.8780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5156 0.2767 ( 9876 PWs) bands (ev): -34.0187 -34.0187 -34.0129 -34.0129 -34.0092 -34.0092 -34.0030 -34.0030 -33.8605 -33.8605 -33.8505 -33.8505 -15.3173 -15.3173 -15.3040 -15.3040 -15.2972 -15.2972 -15.2678 -15.2678 -15.1763 -15.1763 -15.1381 -15.1381 -14.9610 -14.9610 -14.9496 -14.9496 -14.9409 -14.9409 -14.9207 -14.9207 -14.9012 -14.9012 -14.8851 -14.8851 -14.8765 -14.8765 -14.8659 -14.8659 -14.7819 -14.7819 -14.7756 -14.7756 -14.7450 -14.7450 -14.7018 -14.7018 -9.8888 -9.8888 -9.8884 -9.8884 -9.8791 -9.8791 -9.8778 -9.8778 -7.3394 -7.3394 -7.3384 -7.3384 -7.3296 -7.3296 -7.3280 -7.3280 -7.3182 -7.3182 -7.3166 -7.3166 -0.4934 -0.4934 -0.3706 -0.3706 1.8853 1.8853 2.8942 2.8942 3.5361 3.5361 4.0533 4.0533 5.2685 5.2685 5.5390 5.5390 5.8483 5.8483 6.2344 6.2344 6.5939 6.5939 7.0269 7.0269 8.3400 8.3400 8.4054 8.4054 8.4224 8.4224 8.8340 8.8340 9.0836 9.0836 9.1450 9.1450 9.2590 9.2590 9.6058 9.6058 9.8167 9.8167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5156 0.5534 ( 9876 PWs) bands (ev): -34.0158 -34.0158 -34.0123 -34.0123 -34.0095 -34.0095 -34.0058 -34.0058 -33.8576 -33.8576 -33.8537 -33.8537 -15.3099 -15.3099 -15.3031 -15.3031 -15.2947 -15.2947 -15.2818 -15.2818 -15.1707 -15.1707 -15.1564 -15.1564 -14.9614 -14.9614 -14.9552 -14.9552 -14.9298 -14.9298 -14.9170 -14.9170 -14.8977 -14.8977 -14.8872 -14.8872 -14.8781 -14.8781 -14.8712 -14.8712 -14.7800 -14.7800 -14.7780 -14.7780 -14.7282 -14.7282 -14.7125 -14.7125 -9.8892 -9.8892 -9.8890 -9.8890 -9.8786 -9.8786 -9.8780 -9.8780 -7.3399 -7.3399 -7.3392 -7.3392 -7.3287 -7.3287 -7.3280 -7.3280 -7.3172 -7.3172 -7.3165 -7.3165 -0.3317 -0.3317 -0.2807 -0.2807 2.2701 2.2701 2.8593 2.8593 3.1306 3.1306 3.5414 3.5414 5.1501 5.1501 5.2329 5.2329 6.0340 6.0340 6.3285 6.3285 6.7278 6.7278 6.8596 6.8596 8.2160 8.2160 8.2645 8.2645 8.9028 8.9028 8.9172 8.9172 9.0390 9.0390 9.2888 9.2888 9.4270 9.4270 9.4482 9.4482 9.9000 9.9001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0630-0.0000 ( 9896 PWs) bands (ev): -34.0210 -34.0210 -34.0131 -34.0131 -34.0079 -34.0079 -34.0023 -34.0023 -33.8614 -33.8614 -33.8492 -33.8492 -15.3192 -15.3192 -15.3088 -15.3088 -15.2953 -15.2953 -15.2668 -15.2668 -15.1834 -15.1834 -15.1277 -15.1277 -14.9595 -14.9595 -14.9467 -14.9467 -14.9364 -14.9364 -14.9294 -14.9294 -14.9043 -14.9043 -14.8904 -14.8904 -14.8748 -14.8748 -14.8682 -14.8682 -14.7774 -14.7774 -14.7707 -14.7707 -14.7440 -14.7440 -14.6969 -14.6969 -9.8884 -9.8884 -9.8882 -9.8882 -9.8792 -9.8792 -9.8782 -9.8782 -7.3390 -7.3390 -7.3385 -7.3385 -7.3299 -7.3299 -7.3283 -7.3283 -7.3190 -7.3190 -7.3166 -7.3166 -0.7512 -0.7512 -0.2987 -0.2987 1.8987 1.8987 2.8062 2.8062 3.8187 3.8187 4.2591 4.2591 5.1023 5.1023 5.6229 5.6229 6.0578 6.0578 6.5367 6.5367 6.7216 6.7216 7.0400 7.0400 7.5271 7.5271 8.3509 8.3509 8.7433 8.7433 8.8258 8.8258 8.8686 8.8686 8.9283 8.9283 9.1162 9.1162 9.3480 9.3480 9.8849 9.8849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0630 0.2767 ( 9882 PWs) bands (ev): -34.0196 -34.0196 -34.0120 -34.0120 -34.0090 -34.0090 -34.0033 -34.0033 -33.8603 -33.8603 -33.8505 -33.8505 -15.3172 -15.3172 -15.3061 -15.3061 -15.2974 -15.2974 -15.2714 -15.2714 -15.1820 -15.1820 -15.1377 -15.1377 -14.9617 -14.9617 -14.9455 -14.9455 -14.9378 -14.9378 -14.9182 -14.9182 -14.9064 -14.9064 -14.8903 -14.8903 -14.8781 -14.8781 -14.8667 -14.8667 -14.7768 -14.7768 -14.7710 -14.7710 -14.7389 -14.7389 -14.7010 -14.7010 -9.8889 -9.8889 -9.8885 -9.8885 -9.8792 -9.8792 -9.8779 -9.8779 -7.3397 -7.3397 -7.3384 -7.3384 -7.3297 -7.3297 -7.3282 -7.3282 -7.3185 -7.3185 -7.3165 -7.3165 -0.6365 -0.6365 -0.2698 -0.2698 1.9903 1.9903 2.8847 2.8847 3.5217 3.5217 4.0528 4.0528 5.1764 5.1764 5.6352 5.6352 5.9336 5.9336 6.2007 6.2007 6.6341 6.6341 6.9291 6.9291 8.1560 8.1560 8.2887 8.2887 8.3765 8.3765 8.9409 8.9409 9.0763 9.0763 9.1950 9.1950 9.3562 9.3562 9.6019 9.6020 9.7706 9.7706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0630 0.5534 ( 9874 PWs) bands (ev): -34.0162 -34.0162 -34.0122 -34.0122 -34.0092 -34.0092 -34.0059 -34.0059 -33.8574 -33.8574 -33.8536 -33.8536 -15.3125 -15.3125 -15.3057 -15.3057 -15.2947 -15.2947 -15.2823 -15.2823 -15.1749 -15.1749 -15.1584 -15.1584 -14.9586 -14.9586 -14.9497 -14.9497 -14.9333 -14.9333 -14.9159 -14.9159 -14.8985 -14.8985 -14.8897 -14.8897 -14.8834 -14.8834 -14.8684 -14.8684 -14.7770 -14.7770 -14.7695 -14.7695 -14.7266 -14.7266 -14.7119 -14.7119 -9.8893 -9.8893 -9.8891 -9.8891 -9.8788 -9.8788 -9.8781 -9.8781 -7.3401 -7.3401 -7.3392 -7.3392 -7.3290 -7.3290 -7.3283 -7.3283 -7.3174 -7.3174 -7.3165 -7.3165 -0.3962 -0.3962 -0.2562 -0.2562 2.2828 2.2828 2.8420 2.8420 3.1538 3.1538 3.5883 3.5883 5.1788 5.1788 5.3769 5.3769 6.0382 6.0382 6.3272 6.3272 6.5865 6.5865 6.8865 6.8865 8.0259 8.0259 8.1496 8.1496 8.8380 8.8380 8.9732 8.9732 9.1596 9.1596 9.3555 9.3555 9.5500 9.5500 9.6813 9.6814 9.9008 9.9008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3209-0.0000 ( 9880 PWs) bands (ev): -34.0200 -34.0200 -34.0137 -34.0137 -34.0085 -34.0085 -34.0019 -34.0019 -33.8617 -33.8617 -33.8492 -33.8492 -15.3212 -15.3212 -15.3055 -15.3055 -15.2959 -15.2959 -15.2613 -15.2613 -15.1779 -15.1779 -15.1288 -15.1288 -14.9556 -14.9556 -14.9527 -14.9527 -14.9402 -14.9402 -14.9332 -14.9332 -14.8939 -14.8939 -14.8848 -14.8848 -14.8789 -14.8789 -14.8636 -14.8636 -14.7844 -14.7844 -14.7728 -14.7728 -14.7521 -14.7521 -14.6987 -14.6987 -9.8884 -9.8884 -9.8881 -9.8881 -9.8792 -9.8792 -9.8780 -9.8780 -7.3387 -7.3387 -7.3384 -7.3384 -7.3298 -7.3298 -7.3281 -7.3281 -7.3189 -7.3189 -7.3166 -7.3166 -0.6245 -0.6245 -0.3717 -0.3717 1.7211 1.7211 2.8556 2.8556 3.8229 3.8229 4.2602 4.2602 5.2982 5.2982 5.7004 5.7004 5.8649 5.8649 6.5041 6.5041 6.6749 6.6749 6.9355 6.9355 7.8690 7.8690 8.3979 8.3979 8.4994 8.4994 8.7457 8.7457 8.8327 8.8327 9.2441 9.2441 9.3084 9.3084 9.4888 9.4888 9.7847 9.7847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3209 0.2767 ( 9891 PWs) bands (ev): -34.0188 -34.0188 -34.0125 -34.0125 -34.0095 -34.0095 -34.0029 -34.0029 -33.8606 -33.8606 -33.8505 -33.8505 -15.3174 -15.3174 -15.3040 -15.3040 -15.2969 -15.2969 -15.2678 -15.2678 -15.1769 -15.1769 -15.1376 -15.1376 -14.9599 -14.9599 -14.9532 -14.9532 -14.9407 -14.9407 -14.9185 -14.9185 -14.8979 -14.8979 -14.8878 -14.8878 -14.8786 -14.8786 -14.8643 -14.8643 -14.7830 -14.7830 -14.7749 -14.7749 -14.7443 -14.7443 -14.7024 -14.7024 -9.8888 -9.8888 -9.8884 -9.8884 -9.8791 -9.8791 -9.8778 -9.8778 -7.3394 -7.3394 -7.3384 -7.3384 -7.3295 -7.3295 -7.3280 -7.3280 -7.3184 -7.3184 -7.3164 -7.3164 -0.5296 -0.5296 -0.3276 -0.3276 1.8691 1.8691 2.9001 2.9001 3.5341 3.5341 4.0500 4.0500 5.2188 5.2188 5.5820 5.5820 5.9749 5.9749 6.3703 6.3703 6.4903 6.4903 6.7732 6.7732 8.1201 8.1201 8.5225 8.5225 8.6877 8.6877 8.8177 8.8177 9.1202 9.1202 9.2019 9.2019 9.3786 9.3786 9.6733 9.6733 9.7485 9.7485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3209 0.5534 ( 9896 PWs) bands (ev): -34.0158 -34.0158 -34.0123 -34.0123 -34.0095 -34.0095 -34.0058 -34.0058 -33.8576 -33.8576 -33.8537 -33.8537 -15.3093 -15.3093 -15.3029 -15.3029 -15.2951 -15.2951 -15.2823 -15.2823 -15.1711 -15.1711 -15.1559 -15.1559 -14.9609 -14.9609 -14.9559 -14.9559 -14.9333 -14.9333 -14.9092 -14.9092 -14.8987 -14.8987 -14.8916 -14.8916 -14.8821 -14.8821 -14.8661 -14.8661 -14.7831 -14.7831 -14.7740 -14.7740 -14.7290 -14.7290 -14.7128 -14.7128 -9.8892 -9.8892 -9.8890 -9.8890 -9.8788 -9.8788 -9.8778 -9.8778 -7.3399 -7.3399 -7.3392 -7.3392 -7.3287 -7.3287 -7.3281 -7.3281 -7.3175 -7.3175 -7.3163 -7.3163 -0.3438 -0.3438 -0.2689 -0.2689 2.2799 2.2799 2.8921 2.8921 3.0931 3.0931 3.5315 3.5315 5.0596 5.0596 5.2331 5.2331 6.1825 6.1825 6.3833 6.3833 6.7271 6.7271 6.8188 6.8188 8.1174 8.1174 8.3083 8.3083 8.8112 8.8112 8.8614 8.8614 9.1727 9.1727 9.1864 9.1864 9.4958 9.4958 9.6898 9.6899 9.7744 9.7745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4526 0.0000 ( 9866 PWs) bands (ev): -34.0195 -34.0195 -34.0140 -34.0140 -34.0088 -34.0088 -34.0015 -34.0015 -33.8619 -33.8619 -33.8491 -33.8491 -15.3211 -15.3211 -15.3017 -15.3017 -15.2914 -15.2914 -15.2642 -15.2642 -15.1726 -15.1726 -15.1311 -15.1311 -14.9542 -14.9542 -14.9474 -14.9474 -14.9401 -14.9401 -14.9339 -14.9339 -14.8932 -14.8932 -14.8880 -14.8880 -14.8812 -14.8812 -14.8603 -14.8603 -14.7912 -14.7912 -14.7740 -14.7740 -14.7564 -14.7564 -14.7008 -14.7008 -9.8883 -9.8883 -9.8880 -9.8880 -9.8790 -9.8790 -9.8778 -9.8778 -7.3389 -7.3389 -7.3380 -7.3380 -7.3297 -7.3297 -7.3278 -7.3278 -7.3185 -7.3185 -7.3168 -7.3168 -0.5437 -0.5437 -0.4008 -0.4008 1.6864 1.6864 2.7227 2.7227 3.8186 3.8186 4.2724 4.2724 5.2775 5.2775 5.5452 5.5452 6.1749 6.1749 6.5450 6.5450 6.7600 6.7600 7.0181 7.0181 8.1482 8.1482 8.2801 8.2801 8.4378 8.4378 8.7957 8.7957 8.8773 8.8773 8.9556 8.9556 9.0507 9.0507 9.3358 9.3358 9.8998 9.8999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4526 0.2767 ( 9888 PWs) bands (ev): -34.0184 -34.0184 -34.0128 -34.0128 -34.0098 -34.0098 -34.0026 -34.0026 -33.8608 -33.8608 -33.8504 -33.8504 -15.3181 -15.3181 -15.2996 -15.2996 -15.2934 -15.2934 -15.2696 -15.2696 -15.1724 -15.1724 -15.1392 -15.1392 -14.9582 -14.9582 -14.9485 -14.9485 -14.9390 -14.9390 -14.9211 -14.9211 -14.9024 -14.9024 -14.8852 -14.8852 -14.8788 -14.8788 -14.8616 -14.8616 -14.7895 -14.7895 -14.7797 -14.7797 -14.7468 -14.7468 -14.7045 -14.7045 -9.8887 -9.8887 -9.8883 -9.8883 -9.8790 -9.8790 -9.8777 -9.8777 -7.3394 -7.3394 -7.3382 -7.3382 -7.3294 -7.3294 -7.3278 -7.3278 -7.3180 -7.3180 -7.3166 -7.3166 -0.4651 -0.4651 -0.3464 -0.3464 1.8396 1.8396 2.8151 2.8151 3.5374 3.5374 4.0672 4.0672 5.2522 5.2522 5.5054 5.5054 5.8484 5.8484 6.2472 6.2472 6.7051 6.7051 6.9905 6.9905 8.3397 8.3397 8.5045 8.5045 8.5792 8.5792 8.8569 8.8569 9.0382 9.0382 9.2430 9.2430 9.3753 9.3753 9.4367 9.4367 9.6711 9.6711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4526 0.5534 ( 9912 PWs) bands (ev): -34.0156 -34.0156 -34.0124 -34.0124 -34.0095 -34.0095 -34.0057 -34.0057 -33.8577 -33.8577 -33.8538 -33.8538 -15.3103 -15.3103 -15.3008 -15.3008 -15.2920 -15.2920 -15.2813 -15.2813 -15.1685 -15.1685 -15.1557 -15.1557 -14.9577 -14.9577 -14.9523 -14.9523 -14.9302 -14.9302 -14.9170 -14.9170 -14.9034 -14.9034 -14.8906 -14.8906 -14.8734 -14.8734 -14.8653 -14.8653 -14.7866 -14.7866 -14.7841 -14.7841 -14.7308 -14.7308 -14.7152 -14.7152 -9.8892 -9.8892 -9.8889 -9.8889 -9.8785 -9.8785 -9.8778 -9.8778 -7.3398 -7.3398 -7.3390 -7.3390 -7.3285 -7.3285 -7.3278 -7.3278 -7.3172 -7.3172 -7.3164 -7.3164 -0.3141 -0.3141 -0.2665 -0.2665 2.2719 2.2719 2.8951 2.8951 3.1071 3.1071 3.5691 3.5691 4.9905 4.9905 5.0995 5.0995 6.0156 6.0156 6.3303 6.3303 6.6294 6.6294 6.8881 6.8881 8.4265 8.4265 8.6347 8.6347 8.8150 8.8150 9.0071 9.0071 9.0684 9.0684 9.2142 9.2142 9.4112 9.4112 9.5346 9.5346 9.8698 9.8699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1948-0.0000 ( 9930 PWs) bands (ev): -34.0206 -34.0206 -34.0132 -34.0132 -34.0083 -34.0083 -34.0019 -34.0019 -33.8617 -33.8617 -33.8492 -33.8492 -15.3194 -15.3194 -15.3057 -15.3057 -15.2878 -15.2878 -15.2716 -15.2716 -15.1792 -15.1792 -15.1293 -15.1293 -14.9573 -14.9573 -14.9421 -14.9421 -14.9388 -14.9388 -14.9272 -14.9272 -14.9025 -14.9025 -14.8948 -14.8948 -14.8811 -14.8811 -14.8627 -14.8627 -14.7836 -14.7836 -14.7725 -14.7725 -14.7468 -14.7468 -14.6997 -14.6997 -9.8884 -9.8884 -9.8881 -9.8881 -9.8791 -9.8791 -9.8780 -9.8780 -7.3391 -7.3391 -7.3381 -7.3381 -7.3298 -7.3298 -7.3280 -7.3280 -7.3187 -7.3187 -7.3167 -7.3167 -0.7063 -0.7063 -0.2926 -0.2926 1.8704 1.8704 2.6663 2.6663 3.8145 3.8145 4.2713 4.2713 5.1136 5.1136 5.4632 5.4632 6.3315 6.3315 6.5433 6.5433 6.9662 6.9662 7.1669 7.1669 7.7279 7.7279 8.0088 8.0088 8.3364 8.3364 8.8461 8.8461 8.9624 8.9624 9.0589 9.0589 9.0689 9.0689 9.4765 9.4765 9.5971 9.5971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1948 0.2767 ( 9892 PWs) bands (ev): -34.0193 -34.0193 -34.0121 -34.0121 -34.0094 -34.0094 -34.0029 -34.0029 -33.8606 -33.8606 -33.8505 -33.8505 -15.3181 -15.3181 -15.3020 -15.3020 -15.2925 -15.2925 -15.2740 -15.2740 -15.1782 -15.1782 -15.1387 -15.1387 -14.9591 -14.9591 -14.9419 -14.9419 -14.9355 -14.9355 -14.9218 -14.9218 -14.9070 -14.9070 -14.8910 -14.8910 -14.8803 -14.8803 -14.8629 -14.8629 -14.7822 -14.7822 -14.7757 -14.7757 -14.7410 -14.7410 -14.7038 -14.7038 -9.8888 -9.8888 -9.8884 -9.8884 -9.8791 -9.8791 -9.8778 -9.8778 -7.3396 -7.3396 -7.3382 -7.3382 -7.3296 -7.3296 -7.3279 -7.3279 -7.3182 -7.3182 -7.3165 -7.3165 -0.5987 -0.5987 -0.2628 -0.2628 1.9656 1.9656 2.7968 2.7968 3.5237 3.5237 4.0691 4.0691 5.1493 5.1493 5.5484 5.5484 5.9081 5.9081 6.1909 6.1909 6.8321 6.8321 7.0604 7.0604 8.1860 8.1860 8.2807 8.2807 8.3948 8.3948 8.9511 8.9511 9.0617 9.0617 9.1153 9.1153 9.4135 9.4135 9.5329 9.5329 9.7944 9.7945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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2.2786 2.2786 2.8595 2.8595 3.1491 3.1491 3.6224 3.6224 5.0596 5.0596 5.2713 5.2713 5.9527 5.9527 6.2439 6.2439 6.5651 6.5651 6.8279 6.8279 8.3111 8.3111 8.4276 8.4276 8.9970 8.9970 9.0964 9.0964 9.1497 9.1497 9.2899 9.2899 9.4157 9.4157 9.6478 9.6478 9.7474 9.7474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1261 0.0000 ( 9862 PWs) bands (ev): -34.0198 -34.0198 -34.0142 -34.0142 -34.0081 -34.0081 -34.0019 -34.0019 -33.8617 -33.8617 -33.8492 -33.8492 -15.3205 -15.3205 -15.3058 -15.3058 -15.2962 -15.2962 -15.2616 -15.2616 -15.1771 -15.1771 -15.1294 -15.1294 -14.9537 -14.9537 -14.9521 -14.9521 -14.9392 -14.9392 -14.9367 -14.9367 -14.8907 -14.8907 -14.8904 -14.8904 -14.8730 -14.8730 -14.8673 -14.8673 -14.7825 -14.7825 -14.7717 -14.7717 -14.7549 -14.7549 -14.6981 -14.6981 -9.8884 -9.8884 -9.8881 -9.8881 -9.8791 -9.8791 -9.8780 -9.8780 -7.3387 -7.3387 -7.3385 -7.3385 -7.3298 -7.3298 -7.3281 -7.3281 -7.3187 -7.3187 -7.3167 -7.3167 -0.5767 -0.5767 -0.4318 -0.4318 1.7555 1.7555 2.8429 2.8429 3.8230 3.8230 4.2600 4.2600 5.2238 5.2238 5.6039 5.6039 5.9372 5.9372 6.5894 6.5894 6.6547 6.6547 7.0750 7.0750 7.9699 7.9699 8.3542 8.3542 8.3949 8.3949 8.7064 8.7064 8.8503 8.8503 8.9862 8.9862 9.1932 9.1932 9.6094 9.6094 9.8779 9.8780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1261 0.2767 ( 9876 PWs) bands (ev): -34.0187 -34.0187 -34.0129 -34.0129 -34.0092 -34.0092 -34.0030 -34.0030 -33.8605 -33.8605 -33.8505 -33.8505 -15.3173 -15.3173 -15.3040 -15.3040 -15.2972 -15.2972 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1261 0.5534 ( 9876 PWs) bands (ev): -34.0158 -34.0158 -34.0123 -34.0123 -34.0094 -34.0094 -34.0058 -34.0058 -33.8576 -33.8576 -33.8537 -33.8537 -15.3099 -15.3099 -15.3031 -15.3031 -15.2947 -15.2947 -15.2818 -15.2818 -15.1707 -15.1707 -15.1564 -15.1564 -14.9614 -14.9614 -14.9552 -14.9552 -14.9298 -14.9298 -14.9170 -14.9170 -14.8977 -14.8977 -14.8872 -14.8872 -14.8781 -14.8781 -14.8712 -14.8712 -14.7800 -14.7800 -14.7780 -14.7780 -14.7282 -14.7282 -14.7125 -14.7125 -9.8892 -9.8892 -9.8890 -9.8890 -9.8786 -9.8786 -9.8780 -9.8780 -7.3399 -7.3399 -7.3392 -7.3392 -7.3287 -7.3287 -7.3280 -7.3280 -7.3172 -7.3172 -7.3165 -7.3165 -0.3317 -0.3317 -0.2807 -0.2807 2.2701 2.2701 2.8593 2.8593 3.1306 3.1306 3.5414 3.5414 5.1501 5.1501 5.2329 5.2329 6.0340 6.0340 6.3285 6.3285 6.7278 6.7278 6.8596 6.8596 8.2160 8.2160 8.2645 8.2646 8.9028 8.9028 8.9172 8.9172 9.0390 9.0390 9.2888 9.2888 9.4270 9.4270 9.4482 9.4482 9.9000 9.9000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1318 0.0000 ( 9866 PWs) bands (ev): -34.0195 -34.0195 -34.0140 -34.0140 -34.0088 -34.0088 -34.0015 -34.0015 -33.8619 -33.8619 -33.8491 -33.8491 -15.3211 -15.3211 -15.3017 -15.3017 -15.2914 -15.2914 -15.2642 -15.2642 -15.1726 -15.1726 -15.1311 -15.1311 -14.9542 -14.9542 -14.9474 -14.9474 -14.9401 -14.9401 -14.9339 -14.9339 -14.8932 -14.8932 -14.8880 -14.8880 -14.8812 -14.8812 -14.8603 -14.8603 -14.7912 -14.7912 -14.7740 -14.7740 -14.7564 -14.7564 -14.7008 -14.7008 -9.8883 -9.8883 -9.8880 -9.8880 -9.8790 -9.8790 -9.8778 -9.8778 -7.3389 -7.3389 -7.3380 -7.3380 -7.3297 -7.3297 -7.3278 -7.3278 -7.3185 -7.3185 -7.3168 -7.3168 -0.5437 -0.5437 -0.4008 -0.4008 1.6864 1.6864 2.7227 2.7227 3.8186 3.8186 4.2724 4.2724 5.2775 5.2775 5.5452 5.5452 6.1749 6.1749 6.5450 6.5450 6.7600 6.7600 7.0181 7.0181 8.1482 8.1482 8.2801 8.2801 8.4378 8.4378 8.7957 8.7957 8.8773 8.8773 8.9556 8.9556 9.0507 9.0507 9.3358 9.3359 9.8998 9.8999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1318 0.2767 ( 9888 PWs) bands (ev): -34.0184 -34.0184 -34.0128 -34.0128 -34.0098 -34.0098 -34.0026 -34.0026 -33.8608 -33.8608 -33.8504 -33.8504 -15.3181 -15.3181 -15.2996 -15.2996 -15.2934 -15.2934 -15.2696 -15.2696 -15.1724 -15.1724 -15.1392 -15.1392 -14.9582 -14.9582 -14.9485 -14.9485 -14.9390 -14.9390 -14.9211 -14.9211 -14.9024 -14.9024 -14.8852 -14.8852 -14.8788 -14.8788 -14.8616 -14.8616 -14.7895 -14.7895 -14.7797 -14.7797 -14.7468 -14.7468 -14.7045 -14.7045 -9.8887 -9.8887 -9.8883 -9.8883 -9.8790 -9.8790 -9.8777 -9.8777 -7.3394 -7.3394 -7.3382 -7.3382 -7.3294 -7.3294 -7.3278 -7.3278 -7.3180 -7.3180 -7.3166 -7.3166 -0.4651 -0.4651 -0.3464 -0.3464 1.8396 1.8396 2.8151 2.8151 3.5374 3.5374 4.0672 4.0672 5.2522 5.2522 5.5054 5.5054 5.8484 5.8484 6.2472 6.2472 6.7051 6.7051 6.9905 6.9905 8.3397 8.3397 8.5045 8.5045 8.5792 8.5792 8.8569 8.8569 9.0382 9.0382 9.2429 9.2430 9.3753 9.3753 9.4367 9.4367 9.6711 9.6712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1318 0.5534 ( 9912 PWs) bands (ev): -34.0156 -34.0156 -34.0124 -34.0124 -34.0095 -34.0095 -34.0057 -34.0057 -33.8577 -33.8577 -33.8538 -33.8538 -15.3103 -15.3103 -15.3008 -15.3008 -15.2920 -15.2920 -15.2813 -15.2813 -15.1685 -15.1685 -15.1557 -15.1557 -14.9577 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6417 0.0000 ( 9878 PWs) bands (ev): -34.0191 -34.0191 -34.0140 -34.0140 -34.0094 -34.0094 -34.0011 -34.0011 -33.8622 -33.8622 -33.8491 -33.8491 -15.3214 -15.3214 -15.2987 -15.2987 -15.2824 -15.2824 -15.2703 -15.2703 -15.1671 -15.1671 -15.1337 -15.1337 -14.9524 -14.9524 -14.9455 -14.9455 -14.9419 -14.9419 -14.9270 -14.9270 -14.8938 -14.8938 -14.8934 -14.8934 -14.8830 -14.8830 -14.8556 -14.8556 -14.8003 -14.8003 -14.7746 -14.7746 -14.7607 -14.7607 -14.7028 -14.7028 -9.8883 -9.8883 -9.8879 -9.8879 -9.8789 -9.8789 -9.8777 -9.8777 -7.3390 -7.3390 -7.3377 -7.3377 -7.3295 -7.3295 -7.3275 -7.3275 -7.3182 -7.3182 -7.3169 -7.3169 -0.4977 -0.4977 -0.3824 -0.3824 1.6301 1.6301 2.5893 2.5893 3.8146 3.8146 4.2844 4.2844 5.3044 5.3044 5.6297 5.6297 6.3116 6.3116 6.5257 6.5257 6.8235 6.8235 7.0158 7.0158 7.9886 7.9886 8.2170 8.2170 8.4942 8.4942 8.7169 8.7169 8.8736 8.8736 9.0922 9.0922 9.1468 9.1468 9.5405 9.5405 9.7548 9.7549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6417 0.2767 ( 9904 PWs) bands (ev): -34.0181 -34.0181 -34.0128 -34.0128 -34.0102 -34.0102 -34.0023 -34.0023 -33.8610 -33.8610 -33.8504 -33.8504 -15.3187 -15.3187 -15.2962 -15.2962 -15.2873 -15.2873 -15.2732 -15.2732 -15.1675 -15.1675 -15.1410 -15.1410 -14.9560 -14.9560 -14.9453 -14.9453 -14.9373 -14.9373 -14.9219 -14.9219 -14.9042 -14.9042 -14.8885 -14.8885 -14.8773 -14.8773 -14.8575 -14.8575 -14.7979 -14.7979 -14.7838 -14.7838 -14.7495 -14.7495 -14.7065 -14.7065 -9.8887 -9.8887 -9.8882 -9.8882 -9.8788 -9.8788 -9.8775 -9.8775 -7.3394 -7.3394 -7.3380 -7.3380 -7.3292 -7.3292 -7.3276 -7.3276 -7.3177 -7.3177 -7.3167 -7.3167 -0.4279 -0.4279 -0.3306 -0.3306 1.7984 1.7984 2.7295 2.7295 3.5397 3.5397 4.0820 4.0820 5.3133 5.3133 5.4191 5.4191 5.7992 5.7992 6.3202 6.3202 6.7354 6.7354 7.0158 7.0158 8.3175 8.3175 8.5087 8.5087 8.6648 8.6648 8.8766 8.8766 9.1175 9.1175 9.3499 9.3499 9.4102 9.4102 9.5045 9.5045 9.5368 9.5368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6417 0.5534 ( 9918 PWs) bands (ev): -34.0155 -34.0155 -34.0125 -34.0125 -34.0095 -34.0095 -34.0055 -34.0055 -33.8579 -33.8579 -33.8538 -33.8538 -15.3107 -15.3107 -15.2988 -15.2988 -15.2891 -15.2891 -15.2804 -15.2804 -15.1654 -15.1654 -15.1556 -15.1556 -14.9533 -14.9533 -14.9472 -14.9472 -14.9309 -14.9309 -14.9205 -14.9205 -14.9081 -14.9081 -14.8929 -14.8929 -14.8679 -14.8679 -14.8596 -14.8596 -14.7942 -14.7942 -14.7916 -14.7916 -14.7331 -14.7331 -14.7174 -14.7174 -9.8891 -9.8891 -9.8889 -9.8889 -9.8783 -9.8783 -9.8777 -9.8777 -7.3397 -7.3397 -7.3389 -7.3389 -7.3283 -7.3283 -7.3277 -7.3277 -7.3169 -7.3169 -7.3165 -7.3165 -0.2941 -0.2941 -0.2542 -0.2542 2.2668 2.2668 2.9193 2.9193 3.1078 3.1078 3.6137 3.6137 4.8870 4.8870 4.8878 4.8878 5.9883 5.9883 6.2927 6.2927 6.6926 6.6926 6.8613 6.8613 8.7116 8.7116 8.7741 8.7741 8.8810 8.8810 8.9999 8.9999 9.1249 9.1249 9.2111 9.2111 9.3721 9.3721 9.6111 9.6111 9.9084 9.9085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.2972 ev ! total energy = -725.67640909 Ry Harris-Foulkes estimate = -725.67640909 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -283.31671021 Ry hartree contribution = 169.77021334 Ry xc contribution = -140.38776984 Ry ewald contribution = -471.74212634 Ry smearing contrib. (-TS) = -0.00001604 Ry convergence has been achieved in 11 iterations Writing output data file Ca3H2Pb.save init_run : 5.40s CPU 5.62s WALL ( 1 calls) electrons : 220.02s CPU 222.24s WALL ( 1 calls) Called by init_run: wfcinit : 4.52s CPU 4.62s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 197.25s CPU 199.17s WALL ( 12 calls) sum_band : 21.36s CPU 21.60s WALL ( 12 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.06s CPU 0.06s WALL ( 12 calls) newd : 1.36s CPU 1.39s WALL ( 12 calls) mix_rho : 0.05s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.28s WALL ( 750 calls) cegterg : 193.16s CPU 194.83s WALL ( 360 calls) Called by sum_band: sum_band:bec : 3.63s CPU 3.46s WALL ( 360 calls) addusdens : 0.65s CPU 0.67s WALL ( 12 calls) Called by *egterg: h_psi : 100.46s CPU 102.03s WALL ( 2664 calls) s_psi : 8.76s CPU 8.72s WALL ( 2664 calls) g_psi : 0.14s CPU 0.14s WALL ( 2274 calls) cdiaghg : 69.42s CPU 69.56s WALL ( 2604 calls) cegterg:over : 7.47s CPU 7.59s WALL ( 2274 calls) cegterg:upda : 5.90s CPU 5.84s WALL ( 2274 calls) cegterg:last : 1.47s CPU 1.48s WALL ( 360 calls) cdiaghg:chol : 3.27s CPU 3.19s WALL ( 2604 calls) cdiaghg:inve : 2.33s CPU 2.41s WALL ( 2604 calls) cdiaghg:para : 4.73s CPU 4.83s WALL ( 5208 calls) Called by h_psi: h_psi:vloc : 84.88s CPU 86.28s WALL ( 2664 calls) h_psi:vnl : 15.38s CPU 15.52s WALL ( 2664 calls) add_vuspsi : 8.40s CPU 8.32s WALL ( 2664 calls) General routines calbec : 9.14s CPU 9.52s WALL ( 3024 calls) fft : 0.19s CPU 0.18s WALL ( 366 calls) ffts : 0.03s CPU 0.03s WALL ( 96 calls) fftw : 95.91s CPU 97.14s WALL ( 559216 calls) interpolate : 0.08s CPU 0.08s WALL ( 96 calls) Parallel routines fft_scatter : 62.62s CPU 63.30s WALL ( 559678 calls) PWSCF : 3m54.17s CPU 4m 3.22s WALL This run was terminated on: 4:34:34 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=