Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33:29 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 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 27 16 4 1993 874 130 Max 28 17 5 2002 898 145 Sum 1979 1163 329 143863 63713 9905 bravais-lattice index = 14 lattice parameter (alat) = 6.6103 a.u. unit-cell volume = 1461.6465 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.610262 celldm(2)= 1.759577 celldm(3)= 2.875929 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.759577 0.000000 ) a(3) = ( 0.000000 0.000000 2.875929 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.568318 -0.000000 ) b(3) = ( 0.000000 0.000000 0.347714 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 O 6.00 15.99940 O( 1.00) Pb 14.00 207.20000 Pb( 1.00) Sr 10.00 87.62000 Sr( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8797885 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4379646 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8797885 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4379646 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8797885 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4379646 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8797885 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4379646 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1159046), wk = 0.0370370 k( 3) = ( 0.0000000 0.1894395 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1894395 0.1159046), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1159046), wk = 0.0740741 k( 7) = ( 0.1666667 0.1894395 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1894395 0.1159046), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1159046), wk = 0.0740741 k( 11) = ( 0.3333333 0.1894395 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1894395 0.1159046), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1159046), wk = 0.0370370 k( 15) = ( -0.5000000 0.1894395 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1894395 0.1159046), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 143863 G-vectors FFT dimensions: ( 40, 72, 120) Smooth grid: 63713 G-vectors FFT dimensions: ( 30, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.49 Mb ( 230, 140) NL pseudopotentials 0.55 Mb ( 115, 316) Each V/rho on FFT grid 0.09 Mb ( 5760) Each G-vector array 0.02 Mb ( 2002) G-vector shells 0.01 Mb ( 1015) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.97 Mb ( 230, 560) Each subspace H/S matrix 0.13 Mb ( 93, 93) Each matrix 1.35 Mb ( 316, 2, 140) Arrays for rho mixing 0.70 Mb ( 5760, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 115.96753, renormalised to 116.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 51.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.1 total cpu time spent up to now is 19.0 secs total energy = -808.20285622 Ry Harris-Foulkes estimate = -811.99724015 Ry estimated scf accuracy < 4.92209731 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-03, avg # of iterations = 4.5 total cpu time spent up to now is 30.7 secs total energy = -808.92404344 Ry Harris-Foulkes estimate = -813.56354464 Ry estimated scf accuracy < 11.05051514 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-03, avg # of iterations = 3.9 total cpu time spent up to now is 40.7 secs total energy = -810.92725052 Ry Harris-Foulkes estimate = -811.03301699 Ry estimated scf accuracy < 0.26692188 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-04, avg # of iterations = 5.0 total cpu time spent up to now is 51.8 secs total energy = -811.00920552 Ry Harris-Foulkes estimate = -811.03474963 Ry estimated scf accuracy < 0.08535216 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-05, avg # of iterations = 3.8 total cpu time spent up to now is 60.2 secs total energy = -811.01925727 Ry Harris-Foulkes estimate = -811.02084526 Ry estimated scf accuracy < 0.00498891 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-06, avg # of iterations = 7.4 total cpu time spent up to now is 76.0 secs total energy = -811.02283619 Ry Harris-Foulkes estimate = -811.02313453 Ry estimated scf accuracy < 0.00083468 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-07, avg # of iterations = 1.1 total cpu time spent up to now is 82.6 secs total energy = -811.02285627 Ry Harris-Foulkes estimate = -811.02289652 Ry estimated scf accuracy < 0.00011083 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.55E-08, avg # of iterations = 4.0 total cpu time spent up to now is 93.0 secs total energy = -811.02292481 Ry Harris-Foulkes estimate = -811.02295496 Ry estimated scf accuracy < 0.00010491 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.04E-08, avg # of iterations = 1.0 total cpu time spent up to now is 99.3 secs total energy = -811.02292361 Ry Harris-Foulkes estimate = -811.02293115 Ry estimated scf accuracy < 0.00001762 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-08, avg # of iterations = 4.0 total cpu time spent up to now is 109.3 secs total energy = -811.02293368 Ry Harris-Foulkes estimate = -811.02293770 Ry estimated scf accuracy < 0.00001572 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-08, avg # of iterations = 1.0 total cpu time spent up to now is 115.6 secs total energy = -811.02293351 Ry Harris-Foulkes estimate = -811.02293444 Ry estimated scf accuracy < 0.00000356 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-09, avg # of iterations = 3.4 total cpu time spent up to now is 124.8 secs total energy = -811.02293475 Ry Harris-Foulkes estimate = -811.02293473 Ry estimated scf accuracy < 0.00000014 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 3.4 total cpu time spent up to now is 132.8 secs total energy = -811.02293469 Ry Harris-Foulkes estimate = -811.02293477 Ry estimated scf accuracy < 0.00000027 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 3.0 total cpu time spent up to now is 140.5 secs total energy = -811.02293470 Ry Harris-Foulkes estimate = -811.02293471 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-11, avg # of iterations = 4.1 total cpu time spent up to now is 149.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7975 PWs) bands (ev): -23.8110 -23.8110 -23.7943 -23.7943 -23.7070 -23.7070 -23.6916 -23.6916 -9.3152 -9.3152 -9.0763 -9.0763 -8.7040 -8.7040 -8.6378 -8.6378 -8.4576 -8.4576 -7.8900 -7.8900 -7.8852 -7.8852 -7.8532 -7.8532 -7.5734 -7.5734 -7.4366 -7.4366 -7.3438 -7.3438 -7.0881 -7.0881 -6.3167 -6.3167 -6.3148 -6.3148 -6.2510 -6.2510 -6.0532 -6.0532 -5.7990 -5.7990 -5.4515 -5.4515 -5.4275 -5.4275 -5.4105 -5.4105 -5.3645 -5.3645 -5.3189 -5.3189 -5.2769 -5.2769 -5.1752 -5.1752 -5.1201 -5.1201 -5.0333 -5.0333 -5.0231 -5.0231 -4.6580 -4.6580 -4.1629 -4.1629 -3.8135 -3.8135 2.5526 2.5526 2.6034 2.6034 5.1582 5.1582 5.4876 5.4876 6.0926 6.0926 6.2095 6.2095 6.2670 6.2670 6.3893 6.3893 7.0227 7.0227 7.0403 7.0403 7.1915 7.1915 7.2031 7.2031 7.4014 7.4014 7.4491 7.4491 7.6158 7.6158 7.6220 7.6220 7.8169 7.8169 7.8624 7.8624 7.9691 7.9691 7.9912 7.9912 8.0733 8.0733 8.1143 8.1143 8.1280 8.1280 8.1747 8.1747 9.9902 9.9902 11.2495 11.2495 13.3201 13.3201 13.4200 13.4200 13.7334 13.7334 14.0742 14.0742 14.4960 14.4960 15.2598 15.2598 15.8138 15.8138 15.9240 15.9240 16.2447 16.2448 16.2591 16.2592 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1159 ( 7960 PWs) bands (ev): -23.8072 -23.8072 -23.7990 -23.7990 -23.7026 -23.7026 -23.6950 -23.6950 -9.2764 -9.2764 -9.1681 -9.1681 -8.6619 -8.6619 -8.5889 -8.5889 -8.3756 -8.3756 -8.0703 -8.0703 -7.8761 -7.8761 -7.8614 -7.8614 -7.5931 -7.5931 -7.4912 -7.4912 -7.2139 -7.2139 -7.0925 -7.0925 -6.3301 -6.3301 -6.3091 -6.3091 -6.2097 -6.2097 -6.1084 -6.1084 -5.6621 -5.6621 -5.4828 -5.4828 -5.4352 -5.4352 -5.4088 -5.4088 -5.3803 -5.3803 -5.3472 -5.3472 -5.2374 -5.2374 -5.1819 -5.1819 -5.1226 -5.1226 -5.0951 -5.0951 -4.9537 -4.9537 -4.8021 -4.8021 -4.0270 -4.0270 -3.8689 -3.8689 2.5634 2.5634 2.5887 2.5887 5.2274 5.2274 5.3890 5.3890 6.1114 6.1114 6.1714 6.1714 6.2952 6.2952 6.3579 6.3579 7.0693 7.0693 7.1575 7.1575 7.2240 7.2240 7.2672 7.2672 7.3589 7.3589 7.5116 7.5116 7.5432 7.5432 7.7366 7.7366 7.7816 7.7816 7.8302 7.8302 7.8510 7.8510 7.9911 7.9911 8.0018 8.0018 8.0099 8.0099 8.1316 8.1316 8.1604 8.1604 10.3230 10.3230 10.9225 10.9225 13.3851 13.3851 13.5324 13.5324 13.7595 13.7595 13.8986 13.8986 14.8430 14.8430 15.2428 15.2428 15.6074 15.6074 15.6787 15.6787 16.3523 16.3523 16.4099 16.4099 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1894-0.0000 ( 7938 PWs) bands (ev): -23.7852 -23.7852 -23.7690 -23.7690 -23.7332 -23.7332 -23.7176 -23.7176 -9.2445 -9.2445 -9.1132 -9.1132 -8.8074 -8.8074 -8.6215 -8.6215 -8.2995 -8.2995 -8.0948 -8.0948 -7.8894 -7.8894 -7.8842 -7.8842 -7.6597 -7.6597 -7.5579 -7.5579 -7.0866 -7.0866 -6.9968 -6.9968 -6.3666 -6.3666 -6.2603 -6.2603 -6.1814 -6.1814 -6.0699 -6.0699 -5.5614 -5.5614 -5.4723 -5.4723 -5.4501 -5.4501 -5.4035 -5.4035 -5.3436 -5.3436 -5.2899 -5.2899 -5.2454 -5.2454 -5.1748 -5.1748 -5.1346 -5.1346 -5.0765 -5.0765 -4.9580 -4.9580 -4.7961 -4.7961 -4.2541 -4.2541 -4.0257 -4.0257 2.6647 2.6647 2.6986 2.6986 5.1897 5.1897 5.3728 5.3728 6.1990 6.1990 6.2809 6.2809 6.3629 6.3629 6.4634 6.4634 6.7893 6.7893 7.0586 7.0586 7.2191 7.2191 7.3133 7.3133 7.3345 7.3345 7.4744 7.4744 7.5197 7.5197 7.5609 7.5609 7.6155 7.6155 7.7460 7.7460 7.7884 7.7884 7.9009 7.9009 8.0780 8.0780 8.0982 8.0982 8.1205 8.1205 8.1337 8.1337 10.7042 10.7042 11.3367 11.3367 13.0419 13.0419 13.1770 13.1770 13.8743 13.8743 14.2154 14.2154 14.5955 14.5955 15.1340 15.1340 15.3747 15.3747 15.5641 15.5641 16.0652 16.0652 16.3405 16.3405 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1894 0.1159 ( 7960 PWs) bands (ev): -23.7819 -23.7819 -23.7740 -23.7740 -23.7282 -23.7282 -23.7207 -23.7207 -9.2258 -9.2258 -9.1667 -9.1667 -8.7238 -8.7238 -8.6332 -8.6332 -8.2690 -8.2690 -8.1631 -8.1631 -7.8900 -7.8900 -7.8854 -7.8854 -7.6563 -7.6563 -7.6067 -7.6067 -7.0523 -7.0523 -7.0099 -7.0099 -6.3237 -6.3237 -6.2618 -6.2618 -6.1664 -6.1664 -6.1020 -6.1020 -5.4956 -5.4956 -5.4656 -5.4656 -5.4474 -5.4474 -5.4164 -5.4164 -5.3302 -5.3302 -5.2888 -5.2888 -5.2299 -5.2299 -5.1875 -5.1875 -5.1228 -5.1228 -5.0688 -5.0688 -4.9963 -4.9963 -4.9034 -4.9034 -4.1689 -4.1689 -4.0626 -4.0626 2.6732 2.6732 2.6901 2.6901 5.2208 5.2208 5.3100 5.3100 6.2186 6.2186 6.2630 6.2630 6.3972 6.3972 6.4499 6.4499 6.8943 6.8943 7.0473 7.0473 7.2301 7.2301 7.2738 7.2738 7.2869 7.2869 7.3962 7.3962 7.5306 7.5306 7.6481 7.6481 7.6851 7.6851 7.7472 7.7472 7.7965 7.7965 7.9357 7.9357 8.0177 8.0177 8.0264 8.0264 8.1009 8.1009 8.1064 8.1064 10.8787 10.8787 11.1960 11.1960 13.0546 13.0546 13.1360 13.1360 13.9362 13.9362 14.1216 14.1216 14.7383 14.7383 15.0248 15.0248 15.4120 15.4120 15.5520 15.5520 16.1633 16.1633 16.3379 16.3381 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 7957 PWs) bands (ev): -23.7920 -23.7920 -23.7756 -23.7756 -23.6911 -23.6911 -23.6758 -23.6758 -9.2323 -9.2323 -9.1270 -9.1270 -8.5817 -8.5817 -8.5181 -8.5181 -8.3766 -8.3766 -8.1793 -8.1793 -8.0966 -8.0966 -8.0727 -8.0727 -7.4464 -7.4464 -7.3431 -7.3431 -7.1841 -7.1841 -7.1166 -7.1166 -6.4048 -6.4048 -6.3170 -6.3170 -6.2662 -6.2662 -6.0948 -6.0948 -5.7666 -5.7666 -5.5019 -5.5019 -5.4620 -5.4620 -5.4125 -5.4125 -5.3453 -5.3453 -5.3160 -5.3160 -5.2603 -5.2603 -5.1794 -5.1794 -5.0648 -5.0648 -4.9886 -4.9886 -4.8708 -4.8708 -4.7681 -4.7681 -4.1182 -4.1182 -4.0052 -4.0052 2.3129 2.3129 2.3941 2.3941 5.1972 5.1972 5.5528 5.5528 5.8915 5.8915 5.9990 5.9990 6.2356 6.2356 6.5634 6.5634 6.6226 6.6226 6.7944 6.7944 7.1300 7.1300 7.1498 7.1498 7.3379 7.3379 7.4336 7.4336 7.4714 7.4714 7.5050 7.5050 7.8369 7.8369 7.8535 7.8535 7.8974 7.8974 7.9288 7.9288 7.9820 7.9820 8.0546 8.0546 8.1041 8.1041 8.1551 8.1551 10.8172 10.8172 11.5438 11.5438 13.5513 13.5513 13.9779 13.9779 14.1694 14.1694 14.5310 14.5310 14.6918 14.6918 15.0804 15.0804 15.9036 15.9036 16.0082 16.0082 16.2525 16.2525 16.3105 16.3105 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1159 ( 7956 PWs) bands (ev): -23.7884 -23.7884 -23.7802 -23.7802 -23.6868 -23.6868 -23.6792 -23.6792 -9.2148 -9.2148 -9.1646 -9.1646 -8.5212 -8.5212 -8.4529 -8.4529 -8.3960 -8.3960 -8.2257 -8.2257 -8.1381 -8.1381 -8.0918 -8.0918 -7.4689 -7.4689 -7.3642 -7.3642 -7.1873 -7.1873 -7.0535 -7.0535 -6.3818 -6.3818 -6.3262 -6.3262 -6.2667 -6.2667 -6.1226 -6.1226 -5.6710 -5.6710 -5.5388 -5.5388 -5.4686 -5.4686 -5.4014 -5.4014 -5.3739 -5.3739 -5.3000 -5.3000 -5.2188 -5.2188 -5.1821 -5.1821 -5.0821 -5.0821 -5.0343 -5.0343 -4.8791 -4.8791 -4.7960 -4.7960 -4.0742 -4.0742 -4.0203 -4.0203 2.3300 2.3300 2.3705 2.3705 5.2819 5.2819 5.4662 5.4662 5.9235 5.9235 5.9747 5.9747 6.2701 6.2701 6.3928 6.3928 6.8228 6.8228 6.9454 6.9454 7.0682 7.0682 7.1752 7.1752 7.2153 7.2153 7.2427 7.2427 7.5385 7.5385 7.5579 7.5579 7.8267 7.8267 7.8481 7.8481 7.9017 7.9017 7.9073 7.9073 7.9655 7.9655 7.9859 7.9859 8.1579 8.1579 8.2110 8.2110 10.9914 10.9914 11.3487 11.3487 13.6016 13.6016 13.7733 13.7733 14.4052 14.4052 14.6001 14.6001 14.8053 14.8053 15.0750 15.0750 15.7868 15.7868 15.9966 15.9966 16.2771 16.2771 16.4814 16.4814 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1894-0.0000 ( 7948 PWs) bands (ev): -23.7670 -23.7670 -23.7510 -23.7510 -23.7165 -23.7165 -23.7011 -23.7011 -9.1965 -9.1965 -9.1411 -9.1411 -8.6548 -8.6548 -8.4851 -8.4851 -8.2992 -8.2992 -8.2508 -8.2508 -8.1339 -8.1339 -8.1141 -8.1141 -7.4406 -7.4406 -7.3535 -7.3535 -7.1004 -7.1004 -7.0507 -7.0507 -6.4181 -6.4181 -6.3433 -6.3433 -6.2415 -6.2415 -6.1168 -6.1168 -5.6456 -5.6456 -5.5398 -5.5398 -5.4766 -5.4766 -5.4223 -5.4223 -5.3313 -5.3313 -5.2923 -5.2923 -5.2449 -5.2449 -5.1421 -5.1421 -5.0340 -5.0340 -4.9752 -4.9752 -4.8908 -4.8908 -4.7857 -4.7857 -4.2274 -4.2274 -4.1191 -4.1191 2.4158 2.4158 2.4553 2.4553 5.1995 5.1995 5.4250 5.4250 5.7878 5.7878 6.0310 6.0310 6.3160 6.3160 6.5208 6.5208 6.6070 6.6070 6.7370 6.7370 7.2224 7.2224 7.2639 7.2639 7.3601 7.3601 7.4094 7.4094 7.4862 7.4862 7.6418 7.6418 7.6840 7.6840 7.7656 7.7656 7.8438 7.8438 7.8797 7.8797 7.9021 7.9021 7.9341 7.9341 8.1064 8.1064 8.1443 8.1443 11.2501 11.2501 11.6306 11.6306 13.4557 13.4557 13.5023 13.5023 14.4907 14.4907 14.7189 14.7189 14.9665 14.9665 15.2945 15.2945 15.4689 15.4689 15.6361 15.6361 15.8926 15.8926 16.3726 16.3726 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1894 0.1159 ( 7945 PWs) bands (ev): -23.7638 -23.7638 -23.7560 -23.7560 -23.7116 -23.7116 -23.7042 -23.7042 -9.1898 -9.1898 -9.1636 -9.1636 -8.5834 -8.5834 -8.4897 -8.4897 -8.2893 -8.2893 -8.2605 -8.2605 -8.1634 -8.1634 -8.1494 -8.1494 -7.4329 -7.4329 -7.3850 -7.3850 -7.0874 -7.0874 -7.0463 -7.0463 -6.3918 -6.3918 -6.3437 -6.3437 -6.2290 -6.2290 -6.1431 -6.1431 -5.5955 -5.5955 -5.5408 -5.5408 -5.4896 -5.4896 -5.4197 -5.4197 -5.3347 -5.3347 -5.2980 -5.2980 -5.1976 -5.1976 -5.1410 -5.1410 -5.0215 -5.0215 -4.9907 -4.9907 -4.9180 -4.9180 -4.8526 -4.8526 -4.1859 -4.1859 -4.1341 -4.1341 2.4249 2.4249 2.4447 2.4447 5.2654 5.2654 5.3903 5.3903 5.7956 5.7956 5.9264 5.9264 6.3491 6.3491 6.4375 6.4375 6.7593 6.7593 6.8056 6.8056 7.1155 7.1155 7.2048 7.2048 7.3418 7.3418 7.3961 7.3961 7.5898 7.5898 7.6554 7.6554 7.6957 7.6957 7.7573 7.7573 7.8191 7.8191 7.8408 7.8408 7.9197 7.9197 7.9633 7.9633 8.0894 8.0894 8.1549 8.1549 11.3397 11.3397 11.5302 11.5302 13.4587 13.4587 13.4860 13.4860 14.5095 14.5095 14.6564 14.6564 15.0482 15.0482 15.2918 15.2918 15.5278 15.5278 15.6389 15.6389 15.9328 15.9328 16.2401 16.2401 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 7944 PWs) bands (ev): -23.7538 -23.7538 -23.7379 -23.7379 -23.6590 -23.6590 -23.6441 -23.6441 -9.2761 -9.2761 -9.0546 -9.0546 -8.6792 -8.6792 -8.6402 -8.6402 -8.4690 -8.4690 -8.1301 -8.1301 -7.9746 -7.9746 -7.9221 -7.9221 -7.4627 -7.4627 -7.2785 -7.2785 -7.1149 -7.1149 -7.0410 -7.0410 -6.6302 -6.6302 -6.5038 -6.5038 -6.2318 -6.2318 -6.0166 -6.0166 -5.7790 -5.7790 -5.6906 -5.6906 -5.5939 -5.5939 -5.5704 -5.5704 -5.4904 -5.4904 -5.3066 -5.3066 -5.2811 -5.2811 -5.1419 -5.1419 -5.0943 -5.0943 -4.8373 -4.8373 -4.4912 -4.4912 -4.4564 -4.4564 -4.4094 -4.4094 -4.0937 -4.0937 1.7187 1.7187 2.0227 2.0227 5.0444 5.0444 5.4065 5.4065 5.4602 5.4602 5.6352 5.6352 5.9276 5.9276 6.2072 6.2072 6.4262 6.4262 6.8582 6.8582 7.0750 7.0750 7.1083 7.1083 7.2888 7.2888 7.3720 7.3720 7.4885 7.4885 7.5557 7.5557 7.5605 7.5605 7.7067 7.7067 7.7499 7.7499 7.9617 7.9617 8.0297 8.0297 8.1089 8.1089 8.1762 8.1762 8.3159 8.3159 11.5859 11.5859 11.9158 11.9158 13.5552 13.5552 13.8699 13.8699 15.1813 15.1813 15.3321 15.3321 15.5751 15.5751 15.6174 15.6174 15.7167 15.7167 16.0822 16.0822 16.1381 16.1381 16.4095 16.4095 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1159 ( 7945 PWs) bands (ev): -23.7503 -23.7503 -23.7424 -23.7424 -23.6548 -23.6548 -23.6474 -23.6474 -9.2355 -9.2355 -9.1303 -9.1303 -8.6688 -8.6688 -8.6460 -8.6460 -8.3483 -8.3483 -8.1246 -8.1246 -8.0608 -8.0608 -7.9522 -7.9522 -7.4647 -7.4647 -7.3182 -7.3182 -7.1166 -7.1166 -6.9866 -6.9866 -6.6091 -6.6091 -6.5290 -6.5290 -6.1866 -6.1866 -6.0594 -6.0594 -5.7529 -5.7529 -5.6967 -5.6967 -5.6112 -5.6112 -5.5574 -5.5574 -5.3791 -5.3791 -5.3109 -5.3109 -5.2773 -5.2773 -5.1502 -5.1502 -5.1059 -5.1059 -5.0335 -5.0335 -4.4612 -4.4612 -4.4263 -4.4263 -4.3130 -4.3130 -4.1499 -4.1499 1.7851 1.7851 1.9359 1.9359 5.1717 5.1717 5.3754 5.3754 5.6017 5.6017 5.6745 5.6745 5.8246 5.8246 6.0387 6.0387 6.4269 6.4269 6.6668 6.6668 7.1510 7.1510 7.1745 7.1745 7.3504 7.3504 7.3747 7.3747 7.4942 7.4942 7.5119 7.5119 7.5855 7.5855 7.6359 7.6359 7.8430 7.8430 7.9408 7.9408 8.0390 8.0390 8.0610 8.0610 8.2223 8.2223 8.3037 8.3037 11.6854 11.6854 11.8497 11.8497 13.6142 13.6142 13.7720 13.7720 15.3123 15.3123 15.4274 15.4274 15.6269 15.6269 15.6735 15.6735 15.8356 15.8356 15.9841 15.9841 16.2563 16.2563 16.3523 16.3523 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1894-0.0000 ( 7948 PWs) bands (ev): -23.7303 -23.7303 -23.7147 -23.7147 -23.6829 -23.6829 -23.6678 -23.6678 -9.2183 -9.2183 -9.1050 -9.1050 -8.6540 -8.6540 -8.6487 -8.6487 -8.3601 -8.3601 -8.2582 -8.2582 -8.0197 -8.0197 -7.9664 -7.9664 -7.3734 -7.3734 -7.3140 -7.3140 -7.1457 -7.1457 -7.0844 -7.0844 -6.5323 -6.5323 -6.4145 -6.4145 -6.2758 -6.2758 -6.1307 -6.1307 -5.7465 -5.7465 -5.7036 -5.7036 -5.5447 -5.5447 -5.4958 -5.4958 -5.3594 -5.3594 -5.3149 -5.3149 -5.2598 -5.2598 -5.1592 -5.1592 -5.0901 -5.0901 -4.9643 -4.9643 -4.5089 -4.5089 -4.4436 -4.4436 -4.3495 -4.3495 -4.2392 -4.2392 1.8451 1.8451 2.0008 2.0008 5.0569 5.0569 5.2634 5.2634 5.5099 5.5099 5.6427 5.6427 5.8199 5.8199 6.1120 6.1120 6.5329 6.5329 6.7955 6.7955 7.0842 7.0842 7.1765 7.1765 7.3226 7.3226 7.4412 7.4412 7.4842 7.4842 7.5078 7.5078 7.6479 7.6479 7.6798 7.6798 7.8324 7.8324 7.8521 7.8521 7.9785 7.9785 8.0284 8.0284 8.1133 8.1133 8.2149 8.2149 11.8966 11.8966 12.0652 12.0652 13.6318 13.6318 13.8383 13.8383 14.9971 14.9971 15.0645 15.0645 15.4916 15.4916 15.6728 15.6728 15.8267 15.8267 16.0914 16.0914 16.2476 16.2476 16.3664 16.3664 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1894 0.1159 ( 7951 PWs) bands (ev): -23.7272 -23.7272 -23.7197 -23.7197 -23.6780 -23.6780 -23.6708 -23.6708 -9.1952 -9.1952 -9.1394 -9.1394 -8.6503 -8.6503 -8.6474 -8.6474 -8.3031 -8.3031 -8.2392 -8.2392 -8.0620 -8.0620 -8.0126 -8.0126 -7.3627 -7.3627 -7.3326 -7.3326 -7.1301 -7.1301 -7.0839 -7.0839 -6.5085 -6.5085 -6.4443 -6.4443 -6.2414 -6.2414 -6.1599 -6.1599 -5.7263 -5.7263 -5.6897 -5.6897 -5.5375 -5.5375 -5.5075 -5.5075 -5.3327 -5.3327 -5.3095 -5.3095 -5.2493 -5.2493 -5.1749 -5.1749 -5.0974 -5.0974 -5.0171 -5.0171 -4.4979 -4.4979 -4.4507 -4.4507 -4.3211 -4.3211 -4.2574 -4.2574 1.8825 1.8825 1.9603 1.9603 5.1090 5.1090 5.2340 5.2340 5.4897 5.4897 5.6163 5.6163 5.8611 5.8611 6.0377 6.0377 6.6372 6.6372 6.8759 6.8759 6.9556 6.9556 7.1469 7.1469 7.3321 7.3321 7.4271 7.4271 7.5447 7.5447 7.5771 7.5771 7.6343 7.6343 7.6700 7.6700 7.8314 7.8314 7.8529 7.8529 7.9515 7.9515 8.0152 8.0152 8.1005 8.1005 8.1924 8.1924 11.9408 11.9408 12.0258 12.0258 13.6832 13.6832 13.7882 13.7882 15.1388 15.1388 15.2080 15.2080 15.5328 15.5328 15.7133 15.7133 15.7663 15.7663 15.8492 15.8492 16.0138 16.0138 16.1819 16.1819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 7974 PWs) bands (ev): -23.7345 -23.7345 -23.7188 -23.7188 -23.6428 -23.6428 -23.6281 -23.6281 -9.3646 -9.3646 -8.9602 -8.9602 -8.7947 -8.7947 -8.7770 -8.7770 -8.6391 -8.6391 -7.9134 -7.9134 -7.6485 -7.6485 -7.6352 -7.6352 -7.5901 -7.5901 -7.2892 -7.2892 -7.1217 -7.1217 -6.9878 -6.9878 -6.8318 -6.8318 -6.6258 -6.6258 -6.1815 -6.1815 -5.9843 -5.9843 -5.8853 -5.8853 -5.8601 -5.8601 -5.6422 -5.6422 -5.6250 -5.6250 -5.5372 -5.5372 -5.2977 -5.2977 -5.2628 -5.2628 -5.1223 -5.1223 -5.0513 -5.0513 -4.7990 -4.7990 -4.7594 -4.7594 -4.2178 -4.2178 -4.1819 -4.1819 -4.1348 -4.1348 1.4244 1.4244 1.8212 1.8212 4.7465 4.7465 5.0629 5.0629 5.4073 5.4073 5.4831 5.4831 5.9113 5.9113 6.0816 6.0816 6.4802 6.4802 6.6754 6.6754 6.9150 6.9150 7.2154 7.2154 7.3487 7.3487 7.3630 7.3630 7.5143 7.5143 7.5187 7.5187 7.6866 7.6866 7.7302 7.7302 7.7405 7.7405 7.8979 7.8979 7.9521 7.9521 8.2255 8.2255 8.2641 8.2641 8.3631 8.3631 11.3196 11.3196 12.0062 12.0062 13.9568 13.9568 14.2173 14.2173 14.9426 14.9426 15.2520 15.2520 15.3488 15.3488 15.5063 15.5063 15.9973 15.9973 16.3537 16.3537 16.5219 16.5219 16.6528 16.6529 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1159 ( 7956 PWs) bands (ev): -23.7310 -23.7310 -23.7233 -23.7233 -23.6386 -23.6386 -23.6313 -23.6313 -9.3029 -9.3029 -9.1303 -9.1303 -8.7920 -8.7920 -8.7839 -8.7839 -8.3909 -8.3909 -8.0048 -8.0048 -7.8397 -7.8397 -7.6854 -7.6854 -7.3953 -7.3953 -7.2986 -7.2986 -7.1088 -7.1088 -7.0475 -7.0475 -6.7574 -6.7574 -6.6597 -6.6597 -6.1198 -6.1198 -6.0152 -6.0152 -5.8819 -5.8819 -5.8766 -5.8766 -5.6130 -5.6130 -5.5620 -5.5620 -5.4929 -5.4929 -5.2913 -5.2913 -5.2734 -5.2734 -5.1807 -5.1807 -5.0956 -5.0956 -5.0683 -5.0683 -4.4458 -4.4458 -4.2379 -4.2379 -4.1934 -4.1934 -4.1776 -4.1776 1.5104 1.5104 1.7067 1.7067 4.8803 4.8803 5.0813 5.0813 5.4577 5.4577 5.5117 5.5117 5.8426 5.8426 6.1721 6.1721 6.1937 6.1937 6.4521 6.4521 7.0862 7.0862 7.2656 7.2656 7.3408 7.3408 7.3818 7.3818 7.5102 7.5102 7.6030 7.6030 7.6348 7.6348 7.7115 7.7115 7.7943 7.7943 7.9143 7.9143 8.0087 8.0087 8.2325 8.2325 8.2448 8.2448 8.2589 8.2589 11.5093 11.5093 11.8510 11.8510 14.0038 14.0038 14.1288 14.1288 15.1762 15.1762 15.3742 15.3742 15.5126 15.5126 15.6888 15.6888 15.8460 15.8460 16.1843 16.1843 16.2914 16.2914 16.3212 16.3212 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1894 0.0000 ( 7966 PWs) bands (ev): -23.7118 -23.7118 -23.6963 -23.6963 -23.6660 -23.6660 -23.6510 -23.6510 -9.2664 -9.2664 -9.0632 -9.0632 -8.7897 -8.7897 -8.7854 -8.7854 -8.4679 -8.4679 -8.0292 -8.0292 -7.8665 -7.8665 -7.6807 -7.6807 -7.5629 -7.5629 -7.4162 -7.4162 -7.0957 -7.0957 -7.0693 -7.0693 -6.5662 -6.5662 -6.3907 -6.3907 -6.2583 -6.2583 -6.1142 -6.1142 -5.8238 -5.8238 -5.7352 -5.7352 -5.5634 -5.5634 -5.5192 -5.5192 -5.4596 -5.4596 -5.3031 -5.3031 -5.2634 -5.2634 -5.2044 -5.2044 -5.1280 -5.1280 -5.0199 -5.0199 -4.6378 -4.6378 -4.3352 -4.3352 -4.1898 -4.1898 -4.1370 -4.1370 1.5636 1.5636 1.7664 1.7664 4.8450 4.8450 5.0524 5.0524 5.2836 5.2836 5.3898 5.3898 5.8131 5.8131 6.2199 6.2199 6.4183 6.4183 6.9339 6.9339 7.1118 7.1118 7.1268 7.1268 7.2680 7.2680 7.3636 7.3636 7.3730 7.3730 7.5357 7.5357 7.5789 7.5789 7.6328 7.6328 7.7991 7.7991 7.9050 7.9050 7.9968 7.9968 8.1106 8.1106 8.1375 8.1375 8.2269 8.2269 11.8348 11.8348 12.2606 12.2606 13.7539 13.7539 13.9381 13.9381 14.8288 14.8288 15.0702 15.0702 15.4496 15.4496 15.4743 15.4743 16.0583 16.0583 16.2357 16.2357 16.4884 16.4884 16.7275 16.7275 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1894 0.1159 ( 7960 PWs) bands (ev): -23.7087 -23.7087 -23.7013 -23.7013 -23.6611 -23.6611 -23.6539 -23.6539 -9.2271 -9.2271 -9.1296 -9.1296 -8.7887 -8.7887 -8.7865 -8.7865 -8.3555 -8.3555 -8.1437 -8.1437 -7.8281 -7.8281 -7.7269 -7.7269 -7.5168 -7.5168 -7.4438 -7.4438 -7.0863 -7.0863 -7.0720 -7.0720 -6.5289 -6.5289 -6.4427 -6.4427 -6.2133 -6.2133 -6.1416 -6.1416 -5.7859 -5.7859 -5.7350 -5.7350 -5.5686 -5.5686 -5.5403 -5.5403 -5.3860 -5.3860 -5.2954 -5.2954 -5.2757 -5.2757 -5.2167 -5.2167 -5.1496 -5.1496 -5.1153 -5.1153 -4.5262 -4.5262 -4.3888 -4.3888 -4.1771 -4.1771 -4.1511 -4.1511 1.6127 1.6127 1.7141 1.7141 4.8664 4.8664 4.9842 4.9842 5.2957 5.2957 5.3681 5.3681 5.9223 5.9223 6.1672 6.1672 6.5257 6.5257 6.7914 6.7914 7.1648 7.1648 7.1832 7.1832 7.2425 7.2425 7.3419 7.3419 7.4463 7.4463 7.5241 7.5241 7.5933 7.5933 7.6509 7.6509 7.8289 7.8289 7.8942 7.8942 7.9840 7.9840 8.0868 8.0868 8.1037 8.1037 8.1207 8.1207 11.9645 11.9645 12.1772 12.1772 13.7963 13.7963 13.8893 13.8893 15.0420 15.0420 15.2451 15.2451 15.5614 15.5614 15.5944 15.5944 15.8086 15.8086 16.0012 16.0012 16.1117 16.1117 16.2924 16.2924 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.1435 ev ! total energy = -811.02293471 Ry Harris-Foulkes estimate = -811.02293471 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -195.39932829 Ry hartree contribution = 172.96689934 Ry xc contribution = -198.92126251 Ry ewald contribution = -589.66924324 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file Sr2PbO4.save init_run : 2.99s CPU 3.14s WALL ( 1 calls) electrons : 141.51s CPU 143.11s WALL ( 1 calls) Called by init_run: wfcinit : 2.66s CPU 2.72s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 123.04s CPU 124.37s WALL ( 15 calls) sum_band : 16.71s CPU 16.94s WALL ( 15 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.07s CPU 0.08s WALL ( 16 calls) newd : 1.63s CPU 1.66s WALL ( 16 calls) mix_rho : 0.06s CPU 0.06s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.16s WALL ( 496 calls) cegterg : 120.88s CPU 122.09s WALL ( 240 calls) Called by sum_band: sum_band:bec : 2.00s CPU 1.98s WALL ( 240 calls) addusdens : 0.90s CPU 0.91s WALL ( 15 calls) Called by *egterg: h_psi : 68.55s CPU 69.63s WALL ( 1181 calls) s_psi : 5.88s CPU 5.98s WALL ( 1181 calls) g_psi : 0.08s CPU 0.07s WALL ( 925 calls) cdiaghg : 37.38s CPU 37.57s WALL ( 1165 calls) cegterg:over : 4.66s CPU 4.68s WALL ( 925 calls) cegterg:upda : 2.90s CPU 2.90s WALL ( 925 calls) cegterg:last : 1.15s CPU 1.15s WALL ( 240 calls) cdiaghg:chol : 1.82s CPU 1.81s WALL ( 1165 calls) cdiaghg:inve : 1.37s CPU 1.41s WALL ( 1165 calls) cdiaghg:para : 2.78s CPU 2.77s WALL ( 2330 calls) Called by h_psi: h_psi:vloc : 57.29s CPU 58.30s WALL ( 1181 calls) h_psi:vnl : 11.15s CPU 11.19s WALL ( 1181 calls) add_vuspsi : 5.63s CPU 5.70s WALL ( 1181 calls) General routines calbec : 7.64s CPU 7.61s WALL ( 1421 calls) fft : 0.20s CPU 0.20s WALL ( 480 calls) ffts : 0.03s CPU 0.04s WALL ( 124 calls) fftw : 66.00s CPU 67.17s WALL ( 417608 calls) interpolate : 0.10s CPU 0.09s WALL ( 124 calls) Parallel routines fft_scatter : 43.88s CPU 44.83s WALL ( 418212 calls) PWSCF : 2m30.82s CPU 2m35.36s WALL This run was terminated on: 8:36: 4 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=