Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:26: 1 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 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 29 17 4 2035 875 127 Max 30 18 5 2045 898 142 Sum 2131 1225 347 146881 64079 9749 bravais-lattice index = 14 lattice parameter (alat) = 7.6194 a.u. unit-cell volume = 1471.2775 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 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)= 7.619375 celldm(2)= 1.417907 celldm(3)= 2.387401 celldm(4)= 0.069060 celldm(5)= 0.163326 celldm(6)= 0.068189 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.096686 1.414606 0.000000 ) a(3) = ( 0.389925 0.138608 2.351261 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.068349 -0.161807 ) b(2) = ( 0.000000 0.706910 -0.041673 ) b(3) = ( 0.000000 0.000000 0.425304 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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. # 4 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) O 6.00 15.99940 O( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 53 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0095238 k( 2) = ( 0.0000000 0.0000000 0.1417679), wk = 0.0190476 k( 3) = ( 0.0000000 0.1413821 -0.0083345), wk = 0.0190476 k( 4) = ( 0.0000000 0.1413821 0.1334334), wk = 0.0190476 k( 5) = ( 0.0000000 0.1413821 -0.1501024), wk = 0.0190476 k( 6) = ( 0.0000000 0.2827642 -0.0166691), wk = 0.0190476 k( 7) = ( 0.0000000 0.2827642 0.1250988), wk = 0.0190476 k( 8) = ( 0.0000000 0.2827642 -0.1584370), wk = 0.0190476 k( 9) = ( 0.1428571 -0.0097641 -0.0231153), wk = 0.0190476 k( 10) = ( 0.1428571 -0.0097641 0.1186526), wk = 0.0190476 k( 11) = ( 0.1428571 -0.0097641 -0.1648832), wk = 0.0190476 k( 12) = ( 0.1428571 0.1316180 -0.0314498), wk = 0.0190476 k( 13) = ( 0.1428571 0.1316180 0.1103180), wk = 0.0190476 k( 14) = ( 0.1428571 0.1316180 -0.1732177), wk = 0.0190476 k( 15) = ( 0.1428571 0.2730001 -0.0397844), wk = 0.0190476 k( 16) = ( 0.1428571 0.2730001 0.1019835), wk = 0.0190476 k( 17) = ( 0.1428571 0.2730001 -0.1815523), wk = 0.0190476 k( 18) = ( 0.1428571 -0.2925282 -0.0064462), wk = 0.0190476 k( 19) = ( 0.1428571 -0.2925282 0.1353216), wk = 0.0190476 k( 20) = ( 0.1428571 -0.2925282 -0.1482141), wk = 0.0190476 k( 21) = ( 0.1428571 -0.1511462 -0.0147808), wk = 0.0190476 k( 22) = ( 0.1428571 -0.1511462 0.1269871), wk = 0.0190476 k( 23) = ( 0.1428571 -0.1511462 -0.1565487), wk = 0.0190476 k( 24) = ( 0.2857143 -0.0195281 -0.0462306), wk = 0.0190476 k( 25) = ( 0.2857143 -0.0195281 0.0955373), wk = 0.0190476 k( 26) = ( 0.2857143 -0.0195281 -0.1879985), wk = 0.0190476 k( 27) = ( 0.2857143 0.1218539 -0.0545652), wk = 0.0190476 k( 28) = ( 0.2857143 0.1218539 0.0872027), wk = 0.0190476 k( 29) = ( 0.2857143 0.1218539 -0.1963330), wk = 0.0190476 k( 30) = ( 0.2857143 0.2632360 -0.0628997), wk = 0.0190476 k( 31) = ( 0.2857143 0.2632360 0.0788682), wk = 0.0190476 k( 32) = ( 0.2857143 0.2632360 -0.2046676), wk = 0.0190476 k( 33) = ( 0.2857143 -0.3022923 -0.0295615), wk = 0.0190476 k( 34) = ( 0.2857143 -0.3022923 0.1122063), wk = 0.0190476 k( 35) = ( 0.2857143 -0.3022923 -0.1713294), wk = 0.0190476 k( 36) = ( 0.2857143 -0.1609102 -0.0378961), wk = 0.0190476 k( 37) = ( 0.2857143 -0.1609102 0.1038718), wk = 0.0190476 k( 38) = ( 0.2857143 -0.1609102 -0.1796640), wk = 0.0190476 k( 39) = ( 0.4285714 -0.0292922 -0.0693459), wk = 0.0190476 k( 40) = ( 0.4285714 -0.0292922 0.0724220), wk = 0.0190476 k( 41) = ( 0.4285714 -0.0292922 -0.2111138), wk = 0.0190476 k( 42) = ( 0.4285714 0.1120899 -0.0776805), wk = 0.0190476 k( 43) = ( 0.4285714 0.1120899 0.0640874), wk = 0.0190476 k( 44) = ( 0.4285714 0.1120899 -0.2194483), wk = 0.0190476 k( 45) = ( 0.4285714 0.2534719 -0.0860150), wk = 0.0190476 k( 46) = ( 0.4285714 0.2534719 0.0557529), wk = 0.0190476 k( 47) = ( 0.4285714 0.2534719 -0.2277829), wk = 0.0190476 k( 48) = ( 0.4285714 -0.3120564 -0.0526769), wk = 0.0190476 k( 49) = ( 0.4285714 -0.3120564 0.0890910), wk = 0.0190476 k( 50) = ( 0.4285714 -0.3120564 -0.1944447), wk = 0.0190476 k( 51) = ( 0.4285714 -0.1706743 -0.0610114), wk = 0.0190476 k( 52) = ( 0.4285714 -0.1706743 0.0807565), wk = 0.0190476 k( 53) = ( 0.4285714 -0.1706743 -0.2027793), wk = 0.0190476 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0095238 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0190476 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0190476 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0190476 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0190476 k( 6) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0190476 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0190476 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0190476 k( 9) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0190476 k( 10) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0190476 k( 11) = ( 0.1428571 0.0000000 -0.3333333), wk = 0.0190476 k( 12) = ( 0.1428571 0.2000000 0.0000000), wk = 0.0190476 k( 13) = ( 0.1428571 0.2000000 0.3333333), wk = 0.0190476 k( 14) = ( 0.1428571 0.2000000 -0.3333333), wk = 0.0190476 k( 15) = ( 0.1428571 0.4000000 0.0000000), wk = 0.0190476 k( 16) = ( 0.1428571 0.4000000 0.3333333), wk = 0.0190476 k( 17) = ( 0.1428571 0.4000000 -0.3333333), wk = 0.0190476 k( 18) = ( 0.1428571 -0.4000000 0.0000000), wk = 0.0190476 k( 19) = ( 0.1428571 -0.4000000 0.3333333), wk = 0.0190476 k( 20) = ( 0.1428571 -0.4000000 -0.3333333), wk = 0.0190476 k( 21) = ( 0.1428571 -0.2000000 0.0000000), wk = 0.0190476 k( 22) = ( 0.1428571 -0.2000000 0.3333333), wk = 0.0190476 k( 23) = ( 0.1428571 -0.2000000 -0.3333333), wk = 0.0190476 k( 24) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0190476 k( 25) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0190476 k( 26) = ( 0.2857143 0.0000000 -0.3333333), wk = 0.0190476 k( 27) = ( 0.2857143 0.2000000 0.0000000), wk = 0.0190476 k( 28) = ( 0.2857143 0.2000000 0.3333333), wk = 0.0190476 k( 29) = ( 0.2857143 0.2000000 -0.3333333), wk = 0.0190476 k( 30) = ( 0.2857143 0.4000000 0.0000000), wk = 0.0190476 k( 31) = ( 0.2857143 0.4000000 0.3333333), wk = 0.0190476 k( 32) = ( 0.2857143 0.4000000 -0.3333333), wk = 0.0190476 k( 33) = ( 0.2857143 -0.4000000 0.0000000), wk = 0.0190476 k( 34) = ( 0.2857143 -0.4000000 0.3333333), wk = 0.0190476 k( 35) = ( 0.2857143 -0.4000000 -0.3333333), wk = 0.0190476 k( 36) = ( 0.2857143 -0.2000000 0.0000000), wk = 0.0190476 k( 37) = ( 0.2857143 -0.2000000 0.3333333), wk = 0.0190476 k( 38) = ( 0.2857143 -0.2000000 -0.3333333), wk = 0.0190476 k( 39) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0190476 k( 40) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0190476 k( 41) = ( 0.4285714 0.0000000 -0.3333333), wk = 0.0190476 k( 42) = ( 0.4285714 0.2000000 -0.0000000), wk = 0.0190476 k( 43) = ( 0.4285714 0.2000000 0.3333333), wk = 0.0190476 k( 44) = ( 0.4285714 0.2000000 -0.3333333), wk = 0.0190476 k( 45) = ( 0.4285714 0.4000000 0.0000000), wk = 0.0190476 k( 46) = ( 0.4285714 0.4000000 0.3333333), wk = 0.0190476 k( 47) = ( 0.4285714 0.4000000 -0.3333333), wk = 0.0190476 k( 48) = ( 0.4285714 -0.4000000 0.0000000), wk = 0.0190476 k( 49) = ( 0.4285714 -0.4000000 0.3333333), wk = 0.0190476 k( 50) = ( 0.4285714 -0.4000000 -0.3333333), wk = 0.0190476 k( 51) = ( 0.4285714 -0.2000000 0.0000000), wk = 0.0190476 k( 52) = ( 0.4285714 -0.2000000 0.3333333), wk = 0.0190476 k( 53) = ( 0.4285714 -0.2000000 -0.3333333), wk = 0.0190476 Dense grid: 146881 G-vectors FFT dimensions: ( 45, 64, 108) Smooth grid: 64079 G-vectors FFT dimensions: ( 36, 48, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 242, 76) NL pseudopotentials 0.41 Mb ( 121, 224) Each V/rho on FFT grid 0.09 Mb ( 5760) Each G-vector array 0.02 Mb ( 2037) G-vector shells 0.02 Mb ( 2037) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.12 Mb ( 242, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.52 Mb ( 224, 2, 76) Arrays for rho mixing 0.70 Mb ( 5760, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 63.99953, renormalised to 64.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 9.9 secs per-process dynamical memory: 55.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 25.7 secs total energy = -213.53617977 Ry Harris-Foulkes estimate = -216.23928107 Ry estimated scf accuracy < 3.84761216 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-03, avg # of iterations = 4.3 total cpu time spent up to now is 44.3 secs total energy = -212.57650738 Ry Harris-Foulkes estimate = -216.77766360 Ry estimated scf accuracy < 10.40637042 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-03, avg # of iterations = 5.0 total cpu time spent up to now is 62.4 secs total energy = -214.80924407 Ry Harris-Foulkes estimate = -215.43602554 Ry estimated scf accuracy < 1.75195713 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-03, avg # of iterations = 2.8 total cpu time spent up to now is 74.3 secs total energy = -215.08306577 Ry Harris-Foulkes estimate = -215.13573072 Ry estimated scf accuracy < 0.12761142 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-04, avg # of iterations = 4.5 total cpu time spent up to now is 90.7 secs total energy = -215.10506849 Ry Harris-Foulkes estimate = -215.12044595 Ry estimated scf accuracy < 0.03327014 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-05, avg # of iterations = 3.4 total cpu time spent up to now is 105.4 secs total energy = -215.10977634 Ry Harris-Foulkes estimate = -215.11663830 Ry estimated scf accuracy < 0.01781746 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-05, avg # of iterations = 3.1 total cpu time spent up to now is 117.6 secs total energy = -215.11248563 Ry Harris-Foulkes estimate = -215.11314795 Ry estimated scf accuracy < 0.00155578 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-06, avg # of iterations = 4.2 total cpu time spent up to now is 134.7 secs total energy = -215.11302070 Ry Harris-Foulkes estimate = -215.11308607 Ry estimated scf accuracy < 0.00018956 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-07, avg # of iterations = 2.0 total cpu time spent up to now is 146.4 secs total energy = -215.11303791 Ry Harris-Foulkes estimate = -215.11304831 Ry estimated scf accuracy < 0.00003010 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-08, avg # of iterations = 3.0 total cpu time spent up to now is 159.7 secs total energy = -215.11304324 Ry Harris-Foulkes estimate = -215.11304416 Ry estimated scf accuracy < 0.00000191 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-09, avg # of iterations = 3.0 total cpu time spent up to now is 174.4 secs total energy = -215.11304385 Ry Harris-Foulkes estimate = -215.11304396 Ry estimated scf accuracy < 0.00000029 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-10, avg # of iterations = 2.8 total cpu time spent up to now is 188.2 secs total energy = -215.11304391 Ry Harris-Foulkes estimate = -215.11304392 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-11, avg # of iterations = 2.5 total cpu time spent up to now is 201.5 secs total energy = -215.11304391 Ry Harris-Foulkes estimate = -215.11304392 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-11, avg # of iterations = 2.0 total cpu time spent up to now is 212.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8013 PWs) bands (ev): -19.4859 -19.4859 -19.4027 -19.4027 -14.8757 -14.8757 -14.3345 -14.3345 -13.4005 -13.4005 -12.1993 -12.1993 -10.9493 -10.9493 -10.7465 -10.7465 -8.9042 -8.9042 -8.7468 -8.7468 -7.2605 -7.2605 -5.9329 -5.9329 -5.2569 -5.2569 -4.9162 -4.9162 -4.7131 -4.7131 -4.4288 -4.4288 -4.1536 -4.1536 -4.1252 -4.1252 -3.6747 -3.6747 -3.6657 -3.6657 -3.5418 -3.5418 -3.2001 -3.2001 -3.0602 -3.0602 -2.6879 -2.6879 -1.5927 -1.5927 -1.5348 -1.5348 -1.0780 -1.0780 -0.9741 -0.9741 0.6147 0.6147 0.7013 0.7013 0.9087 0.9087 1.3756 1.3756 2.7993 2.7993 5.4862 5.4862 6.0759 6.0759 6.5037 6.5037 7.1928 7.1928 7.7883 7.7883 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 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 0.1418 ( 8001 PWs) bands (ev): -19.4858 -19.4858 -19.4028 -19.4028 -14.8515 -14.8515 -14.4055 -14.4055 -13.2900 -13.2900 -12.2832 -12.2832 -10.9681 -10.9681 -10.7049 -10.7049 -8.9696 -8.9696 -8.7269 -8.7269 -7.1403 -7.1403 -5.9816 -5.9816 -5.1955 -5.1955 -5.0129 -5.0129 -4.7837 -4.7837 -4.2926 -4.2926 -4.1426 -4.1426 -4.1208 -4.1208 -3.8130 -3.8130 -3.5781 -3.5781 -3.5357 -3.5357 -3.3429 -3.3429 -3.0584 -3.0584 -2.5708 -2.5708 -1.6596 -1.6596 -1.5445 -1.5445 -1.0485 -1.0485 -0.9753 -0.9753 0.6073 0.6073 0.7685 0.7685 0.9698 0.9698 1.3381 1.3381 2.7676 2.7676 5.5153 5.5153 6.1067 6.1067 6.5374 6.5374 7.2962 7.2962 7.6150 7.6150 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 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 0.1414-0.0083 ( 8014 PWs) bands (ev): -19.4798 -19.4798 -19.4065 -19.4065 -14.8855 -14.8855 -14.3441 -14.3441 -13.3733 -13.3733 -12.2312 -12.2312 -10.9370 -10.9370 -10.7203 -10.7203 -8.9734 -8.9734 -8.6870 -8.6870 -7.2171 -7.2171 -5.9430 -5.9430 -5.4671 -5.4671 -4.9913 -4.9913 -4.6340 -4.6340 -4.3714 -4.3714 -4.1804 -4.1804 -4.1457 -4.1457 -3.7360 -3.7360 -3.5375 -3.5375 -3.4716 -3.4716 -3.2521 -3.2521 -3.0283 -3.0283 -2.6798 -2.6798 -1.5712 -1.5712 -1.4866 -1.4866 -1.0610 -1.0610 -0.9412 -0.9412 0.6028 0.6028 0.8069 0.8069 0.9262 0.9262 1.3816 1.3816 2.8202 2.8202 5.4326 5.4326 6.0656 6.0656 6.4820 6.4820 6.9087 6.9087 7.6151 7.6151 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 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 0.1414 0.1334 ( 8011 PWs) bands (ev): -19.4797 -19.4797 -19.4065 -19.4065 -14.8612 -14.8612 -14.4132 -14.4132 -13.2651 -13.2651 -12.3103 -12.3103 -10.9568 -10.9568 -10.6815 -10.6815 -9.0381 -9.0381 -8.6677 -8.6677 -7.1059 -7.1059 -5.9830 -5.9830 -5.3324 -5.3324 -5.0482 -5.0482 -4.8655 -4.8655 -4.2813 -4.2813 -4.1517 -4.1517 -4.1128 -4.1128 -3.7447 -3.7447 -3.5366 -3.5366 -3.4778 -3.4778 -3.3524 -3.3524 -3.0319 -3.0319 -2.6042 -2.6042 -1.6011 -1.6011 -1.4925 -1.4925 -1.0467 -1.0467 -0.9506 -0.9506 0.6049 0.6049 0.8646 0.8646 1.0042 1.0042 1.3450 1.3450 2.7768 2.7768 5.4694 5.4694 6.0845 6.0845 6.4167 6.4167 6.9899 6.9899 7.6158 7.6158 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 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 0.1414-0.1501 ( 8010 PWs) bands (ev): -19.4797 -19.4797 -19.4065 -19.4065 -14.8670 -14.8670 -14.3972 -14.3972 -13.3023 -13.3023 -12.2579 -12.2579 -10.9235 -10.9235 -10.7722 -10.7722 -8.9654 -8.9654 -8.6964 -8.6964 -7.1156 -7.1156 -5.9497 -5.9497 -5.4284 -5.4284 -4.9944 -4.9944 -4.8521 -4.8521 -4.2861 -4.2861 -4.2009 -4.2009 -4.1321 -4.1321 -3.7816 -3.7816 -3.5378 -3.5378 -3.4452 -3.4452 -3.1941 -3.1941 -3.0318 -3.0318 -2.6680 -2.6680 -1.6504 -1.6504 -1.4774 -1.4774 -1.0483 -1.0483 -0.9352 -0.9352 0.5961 0.5961 0.8802 0.8802 0.9823 0.9823 1.3452 1.3452 2.7884 2.7884 5.4599 5.4599 6.1008 6.1008 6.5201 6.5201 6.8929 6.8929 7.4935 7.4935 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 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 0.2828-0.0167 ( 8020 PWs) bands (ev): -19.4682 -19.4682 -19.4144 -19.4144 -14.9012 -14.9012 -14.3591 -14.3591 -13.3271 -13.3271 -12.2855 -12.2855 -10.9173 -10.9173 -10.6744 -10.6744 -9.0822 -9.0822 -8.5853 -8.5853 -7.1526 -7.1526 -5.9590 -5.9590 -5.6689 -5.6689 -5.2217 -5.2217 -4.5201 -4.5201 -4.3240 -4.3240 -4.2210 -4.2210 -4.1383 -4.1383 -3.6929 -3.6929 -3.5270 -3.5270 -3.3715 -3.3715 -3.2516 -3.2516 -2.9990 -2.9990 -2.6757 -2.6757 -1.5343 -1.5343 -1.4185 -1.4185 -1.0200 -1.0200 -0.8975 -0.8975 0.6210 0.6210 0.9421 0.9421 0.9574 0.9574 1.3952 1.3952 2.8542 2.8542 5.3501 5.3501 6.0662 6.0662 6.4182 6.4182 6.5707 6.5707 7.4350 7.4350 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 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 0.2828 0.1251 ( 8024 PWs) bands (ev): -19.4681 -19.4681 -19.4145 -19.4145 -14.8823 -14.8823 -14.4102 -14.4102 -13.2621 -13.2621 -12.3013 -12.3013 -10.9123 -10.9123 -10.7288 -10.7288 -9.0707 -9.0707 -8.5979 -8.5979 -7.0594 -7.0594 -5.9605 -5.9605 -5.5545 -5.5545 -5.2254 -5.2254 -4.8507 -4.8507 -4.2814 -4.2814 -4.2109 -4.2109 -4.1262 -4.1262 -3.6869 -3.6869 -3.5341 -3.5341 -3.2732 -3.2732 -3.2555 -3.2555 -2.9915 -2.9915 -2.6983 -2.6983 -1.5579 -1.5579 -1.4057 -1.4057 -1.0286 -1.0286 -0.9077 -0.9077 0.6186 0.6186 0.9909 0.9909 1.0610 1.0610 1.3600 1.3600 2.8051 2.8051 5.3866 5.3866 6.0817 6.0817 6.2943 6.2943 6.5562 6.5562 7.6175 7.6175 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 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 0.2828-0.1584 ( 8042 PWs) bands (ev): -19.4681 -19.4681 -19.4145 -19.4145 -14.8857 -14.8857 -14.4007 -14.4007 -13.2855 -13.2855 -12.2677 -12.2677 -10.8676 -10.8676 -10.8108 -10.8108 -9.0228 -9.0228 -8.6193 -8.6193 -7.0626 -7.0626 -5.9456 -5.9456 -5.5887 -5.5887 -5.2038 -5.2038 -4.8543 -4.8543 -4.2707 -4.2707 -4.2598 -4.2598 -4.1386 -4.1386 -3.6689 -3.6689 -3.5332 -3.5332 -3.2912 -3.2912 -3.1467 -3.1467 -2.9961 -2.9961 -2.7396 -2.7396 -1.5907 -1.5907 -1.3945 -1.3945 -1.0270 -1.0270 -0.8998 -0.8998 0.6141 0.6141 0.9971 0.9971 1.0494 1.0494 1.3599 1.3599 2.8121 2.8121 5.3816 5.3816 6.0872 6.0872 6.3800 6.3800 6.4994 6.4994 7.4785 7.4785 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 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 = 0.1429-0.0098-0.0231 ( 8021 PWs) bands (ev): -19.4783 -19.4783 -19.4009 -19.4009 -14.8625 -14.8625 -14.3237 -14.3237 -13.3647 -13.3647 -12.1989 -12.1989 -10.9483 -10.9483 -10.7288 -10.7288 -8.9234 -8.9234 -8.7273 -8.7273 -7.2416 -7.2416 -5.9426 -5.9426 -5.3517 -5.3517 -4.9348 -4.9348 -4.7438 -4.7438 -4.3778 -4.3778 -4.2930 -4.2930 -4.2643 -4.2643 -3.7582 -3.7582 -3.6819 -3.6819 -3.5464 -3.5464 -3.2148 -3.2148 -3.0816 -3.0816 -2.6855 -2.6855 -1.6060 -1.6060 -1.5143 -1.5143 -1.1508 -1.1508 -0.9344 -0.9344 0.6045 0.6045 0.7588 0.7588 0.8325 0.8325 1.3927 1.3927 2.8423 2.8423 5.5103 5.5103 6.1204 6.1204 6.5887 6.5887 7.2127 7.2127 7.8044 7.8044 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 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 = 0.1429-0.0098 0.1187 ( 8010 PWs) bands (ev): -19.4782 -19.4782 -19.4009 -19.4009 -14.8471 -14.8471 -14.3694 -14.3694 -13.2991 -13.2991 -12.2365 -12.2365 -10.9529 -10.9529 -10.7279 -10.7279 -8.9639 -8.9639 -8.7199 -8.7199 -7.1387 -7.1387 -5.9652 -5.9652 -5.3254 -5.3254 -4.9443 -4.9443 -4.8307 -4.8307 -4.3970 -4.3970 -4.2937 -4.2937 -4.1838 -4.1838 -3.8024 -3.8024 -3.7465 -3.7465 -3.4791 -3.4791 -3.2639 -3.2639 -3.0798 -3.0798 -2.6262 -2.6262 -1.6724 -1.6724 -1.5082 -1.5082 -1.1373 -1.1373 -0.9342 -0.9342 0.6025 0.6025 0.8361 0.8361 0.8978 0.8978 1.3380 1.3380 2.7885 2.7885 5.6038 5.6038 6.1360 6.1360 6.6128 6.6128 7.1795 7.1795 7.6637 7.6638 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 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 = 0.1429-0.0098-0.1649 ( 8001 PWs) bands (ev): -19.4782 -19.4782 -19.4010 -19.4010 -14.8369 -14.8369 -14.3970 -14.3970 -13.2470 -13.2470 -12.2907 -12.2907 -10.9680 -10.9680 -10.6824 -10.6824 -8.9940 -8.9940 -8.7055 -8.7055 -7.1203 -7.1203 -5.9922 -5.9922 -5.2357 -5.2357 -5.0438 -5.0438 -4.8664 -4.8664 -4.3397 -4.3397 -4.2834 -4.2834 -4.1555 -4.1555 -3.8017 -3.8017 -3.7007 -3.7007 -3.5212 -3.5212 -3.3570 -3.3570 -3.0781 -3.0781 -2.5813 -2.5813 -1.6357 -1.6357 -1.5580 -1.5580 -1.1149 -1.1149 -0.9300 -0.9300 0.6055 0.6055 0.7843 0.7843 0.9114 0.9114 1.3511 1.3511 2.8363 2.8363 5.5362 5.5362 6.1420 6.1420 6.5624 6.5624 7.3345 7.3345 7.7552 7.7552 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 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 = 0.1429 0.1316-0.0314 ( 7995 PWs) bands (ev): -19.4765 -19.4765 -19.4013 -19.4013 -14.8648 -14.8648 -14.3209 -14.3209 -13.3592 -13.3592 -12.1994 -12.1994 -10.9544 -10.9544 -10.7523 -10.7523 -8.9278 -8.9278 -8.7361 -8.7361 -7.2391 -7.2391 -5.9327 -5.9327 -5.3339 -5.3339 -4.9146 -4.9146 -4.7202 -4.7202 -4.3812 -4.3812 -4.3735 -4.3735 -4.2450 -4.2450 -3.7632 -3.7632 -3.6756 -3.6756 -3.5433 -3.5433 -3.1963 -3.1963 -3.0548 -3.0548 -2.6902 -2.6902 -1.5547 -1.5547 -1.4859 -1.4859 -1.1283 -1.1283 -0.9115 -0.9115 0.6075 0.6075 0.6981 0.6981 0.8430 0.8430 1.3810 1.3810 2.8704 2.8704 5.4134 5.4134 6.0525 6.0525 6.5692 6.5692 7.3071 7.3071 7.7141 7.7141 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 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 = 0.1429 0.1316 0.1103 ( 8001 PWs) bands (ev): -19.4765 -19.4765 -19.4013 -19.4013 -14.8453 -14.8453 -14.3782 -14.3782 -13.2669 -13.2669 -12.2745 -12.2745 -10.9832 -10.9832 -10.6846 -10.6846 -9.0218 -9.0218 -8.7101 -8.7101 -7.1268 -7.1268 -5.9840 -5.9840 -5.2187 -5.2187 -4.9937 -4.9937 -4.7915 -4.7915 -4.4480 -4.4480 -4.3094 -4.3094 -4.1344 -4.1344 -3.7477 -3.7477 -3.7385 -3.7385 -3.5403 -3.5403 -3.3595 -3.3595 -3.0630 -3.0630 -2.5718 -2.5718 -1.6048 -1.6048 -1.4703 -1.4703 -1.1220 -1.1220 -0.9236 -0.9236 0.6068 0.6068 0.7760 0.7760 0.9327 0.9327 1.3243 1.3243 2.8002 2.8002 5.5008 5.5008 6.0678 6.0678 6.5105 6.5105 7.3601 7.3601 7.6966 7.6966 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 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 = 0.1429 0.1316-0.1732 ( 7998 PWs) bands (ev): -19.4764 -19.4764 -19.4013 -19.4013 -14.8418 -14.8418 -14.3871 -14.3871 -13.2583 -13.2583 -12.2675 -12.2675 -10.9680 -10.9680 -10.7351 -10.7351 -8.9735 -8.9735 -8.7233 -8.7233 -7.1251 -7.1251 -5.9685 -5.9685 -5.2730 -5.2730 -4.9877 -4.9877 -4.8024 -4.8024 -4.4177 -4.4177 -4.3086 -4.3086 -4.1780 -4.1780 -3.7947 -3.7947 -3.7181 -3.7181 -3.5133 -3.5133 -3.2715 -3.2715 -3.0657 -3.0657 -2.6005 -2.6005 -1.6160 -1.6160 -1.4963 -1.4963 -1.1059 -1.1059 -0.9118 -0.9118 0.5987 0.5987 0.7700 0.7700 0.9136 0.9136 1.3393 1.3393 2.8475 2.8475 5.4379 5.4379 6.0642 6.0642 6.5557 6.5557 7.3365 7.3365 7.6957 7.6958 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 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 = 0.1429 0.2730-0.0398 ( 8006 PWs) bands (ev): -19.4664 -19.4664 -19.4079 -19.4079 -14.8794 -14.8794 -14.3345 -14.3345 -13.3164 -13.3164 -12.2491 -12.2491 -10.9375 -10.9375 -10.7141 -10.7141 -9.0286 -9.0286 -8.6475 -8.6475 -7.1779 -7.1779 -5.9482 -5.9482 -5.5686 -5.5686 -5.0890 -5.0890 -4.5928 -4.5928 -4.4359 -4.4359 -4.3323 -4.3323 -4.2357 -4.2357 -3.7166 -3.7166 -3.7079 -3.7079 -3.3908 -3.3908 -3.2438 -3.2438 -3.0154 -3.0154 -2.6728 -2.6728 -1.5072 -1.5072 -1.4167 -1.4167 -1.0859 -1.0859 -0.8691 -0.8691 0.5982 0.5982 0.8403 0.8403 0.8990 0.8990 1.3901 1.3901 2.9080 2.9080 5.3316 5.3316 6.0335 6.0335 6.5200 6.5200 6.7226 6.7226 7.6188 7.6188 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 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 = 0.1429 0.2730 0.1020 ( 8025 PWs) bands (ev): -19.4663 -19.4663 -19.4080 -19.4080 -14.8628 -14.8628 -14.3816 -14.3816 -13.2462 -13.2462 -12.2914 -12.2914 -10.9573 -10.9573 -10.6881 -10.6881 -9.0894 -9.0894 -8.6330 -8.6330 -7.0783 -7.0783 -5.9716 -5.9716 -5.4608 -5.4608 -5.1135 -5.1135 -4.8021 -4.8021 -4.4277 -4.4277 -4.3430 -4.3430 -4.1404 -4.1404 -3.7387 -3.7387 -3.7057 -3.7057 -3.3773 -3.3773 -3.3094 -3.3094 -3.0074 -3.0074 -2.6267 -2.6267 -1.5460 -1.5460 -1.3885 -1.3885 -1.1012 -1.1012 -0.8747 -0.8747 0.6026 0.6026 0.9168 0.9168 0.9864 0.9864 1.3258 1.3258 2.8441 2.8441 5.4188 5.4188 6.0592 6.0592 6.3662 6.3662 6.7842 6.7842 7.6625 7.6625 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 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 = 0.1429 0.2730-0.1816 ( 8018 PWs) bands (ev): -19.4663 -19.4663 -19.4080 -19.4080 -14.8615 -14.8615 -14.3834 -14.3834 -13.2579 -13.2579 -12.2538 -12.2538 -10.9089 -10.9089 -10.8045 -10.8045 -9.0000 -9.0000 -8.6672 -8.6672 -7.0835 -7.0835 -5.9443 -5.9443 -5.4800 -5.4800 -5.0952 -5.0952 -4.8640 -4.8640 -4.4478 -4.4478 -4.2830 -4.2830 -4.2431 -4.2431 -3.7240 -3.7240 -3.7172 -3.7172 -3.3508 -3.3508 -3.1489 -3.1489 -3.0100 -3.0100 -2.7103 -2.7103 -1.5783 -1.5783 -1.3891 -1.3891 -1.0901 -1.0901 -0.8718 -0.8718 0.5956 0.5956 0.9040 0.9040 0.9852 0.9852 1.3534 1.3534 2.8770 2.8770 5.3595 5.3595 6.0362 6.0362 6.4402 6.4402 6.7011 6.7011 7.6265 7.6265 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 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 = 0.1429-0.2925-0.0064 ( 8011 PWs) bands (ev): -19.4610 -19.4610 -19.4125 -19.4125 -14.8861 -14.8861 -14.3453 -14.3453 -13.2949 -13.2949 -12.2799 -12.2799 -10.9200 -10.9200 -10.6651 -10.6651 -9.0876 -9.0876 -8.5798 -8.5798 -7.1443 -7.1443 -5.9658 -5.9658 -5.6786 -5.6786 -5.2523 -5.2523 -4.5557 -4.5557 -4.4217 -4.4217 -4.3274 -4.3274 -4.2029 -4.2029 -3.7080 -3.7080 -3.6687 -3.6687 -3.3697 -3.3697 -3.2357 -3.2357 -3.0019 -3.0019 -2.6887 -2.6887 -1.5298 -1.5298 -1.4150 -1.4150 -1.0833 -1.0833 -0.8628 -0.8628 0.6310 0.6310 0.9010 0.9010 0.9730 0.9730 1.4099 1.4099 2.9013 2.9013 5.3666 5.3666 6.0938 6.0938 6.3969 6.3969 6.5888 6.5888 7.5021 7.5021 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 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 = 0.1429-0.2925 0.1353 ( 8022 PWs) bands (ev): -19.4610 -19.4610 -19.4125 -19.4125 -14.8748 -14.8748 -14.3755 -14.3755 -13.2670 -13.2670 -12.2612 -12.2612 -10.9030 -10.9030 -10.7451 -10.7451 -9.0660 -9.0660 -8.5992 -8.5992 -7.0552 -7.0552 -5.9569 -5.9569 -5.6074 -5.6074 -5.2421 -5.2421 -4.8041 -4.8041 -4.4106 -4.4106 -4.3650 -4.3650 -4.2016 -4.2016 -3.6943 -3.6943 -3.6511 -3.6511 -3.2694 -3.2694 -3.2218 -3.2218 -3.0011 -3.0011 -2.7148 -2.7148 -1.5718 -1.5718 -1.3914 -1.3914 -1.1016 -1.1016 -0.8547 -0.8547 0.6249 0.6249 0.9721 0.9721 1.0509 1.0509 1.3406 1.3406 2.8574 2.8574 5.4574 5.4574 6.1190 6.1190 6.3559 6.3559 6.5369 6.5369 7.4966 7.4966 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 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 = 0.1429-0.2925-0.1482 ( 8010 PWs) bands (ev): -19.4610 -19.4610 -19.4125 -19.4125 -14.8688 -14.8688 -14.3908 -14.3908 -13.2462 -13.2462 -12.2698 -12.2698 -10.8797 -10.8797 -10.7866 -10.7866 -9.0351 -9.0351 -8.6119 -8.6119 -7.0542 -7.0542 -5.9550 -5.9550 -5.5743 -5.5743 -5.2401 -5.2401 -4.8804 -4.8804 -4.4495 -4.4495 -4.2953 -4.2953 -4.2104 -4.2104 -3.7153 -3.7153 -3.6449 -3.6449 -3.2649 -3.2649 -3.1672 -3.1672 -2.9958 -2.9958 -2.7564 -2.7564 -1.5678 -1.5678 -1.3982 -1.3982 -1.0943 -1.0943 -0.8603 -0.8603 0.6244 0.6244 0.9333 0.9333 1.0753 1.0753 1.3729 1.3729 2.8822 2.8822 5.3988 5.3988 6.1075 6.1075 6.3609 6.3609 6.4695 6.4695 7.5565 7.5565 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 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 = 0.1429-0.1511-0.0148 ( 8008 PWs) bands (ev): -19.4697 -19.4697 -19.4068 -19.4068 -14.8757 -14.8757 -14.3389 -14.3389 -13.3262 -13.3262 -12.2472 -12.2472 -10.9263 -10.9263 -10.6763 -10.6763 -9.0240 -9.0240 -8.6319 -8.6319 -7.1807 -7.1807 -5.9621 -5.9621 -5.5879 -5.5879 -5.1497 -5.1497 -4.6044 -4.6044 -4.3897 -4.3897 -4.2826 -4.2826 -4.2491 -4.2491 -3.7377 -3.7377 -3.6594 -3.6594 -3.4201 -3.4201 -3.2628 -3.2628 -3.0337 -3.0337 -2.6929 -2.6929 -1.5881 -1.5881 -1.4706 -1.4706 -1.1309 -1.1309 -0.8993 -0.8993 0.6274 0.6274 0.8490 0.8490 0.9382 0.9382 1.4086 1.4086 2.8606 2.8606 5.4789 5.4789 6.1464 6.1464 6.5101 6.5101 6.7641 6.7641 7.5779 7.5779 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 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 = 0.1429-0.1511 0.1270 ( 8003 PWs) bands (ev): -19.4696 -19.4696 -19.4069 -19.4069 -14.8653 -14.8653 -14.3677 -14.3677 -13.2991 -13.2991 -12.2281 -12.2281 -10.8874 -10.8874 -10.7820 -10.7820 -8.9865 -8.9865 -8.6593 -8.6593 -7.0922 -7.0922 -5.9483 -5.9483 -5.5474 -5.5474 -5.1347 -5.1347 -4.8253 -4.8253 -4.3773 -4.3773 -4.3361 -4.3361 -4.2219 -4.2219 -3.7374 -3.7374 -3.6797 -3.6797 -3.3484 -3.3484 -3.1628 -3.1628 -3.0347 -3.0347 -2.7304 -2.7304 -1.6560 -1.6560 -1.4518 -1.4518 -1.1347 -1.1347 -0.8874 -0.8874 0.6201 0.6201 0.9168 0.9168 1.0019 1.0019 1.3490 1.3490 2.8224 2.8224 5.5758 5.5758 6.1695 6.1695 6.5742 6.5742 6.6512 6.6512 7.4784 7.4784 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 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 = 0.1429-0.1511-0.1565 ( 8014 PWs) bands (ev): -19.4696 -19.4696 -19.4069 -19.4069 -14.8540 -14.8540 -14.3988 -14.3988 -13.2394 -13.2394 -12.2931 -12.2931 -10.9256 -10.9256 -10.6996 -10.6996 -9.0373 -9.0373 -8.6339 -8.6339 -7.0786 -7.0786 -5.9763 -5.9763 -5.4741 -5.4741 -5.1581 -5.1581 -4.9033 -4.9033 -4.3955 -4.3955 -4.2814 -4.2814 -4.1528 -4.1528 -3.7403 -3.7403 -3.6729 -3.6729 -3.3318 -3.3318 -3.3104 -3.3104 -3.0360 -3.0360 -2.6821 -2.6821 -1.5940 -1.5940 -1.5006 -1.5006 -1.1182 -1.1182 -0.8921 -0.8921 0.6232 0.6232 0.8643 0.8643 1.0295 1.0295 1.3697 1.3697 2.8561 2.8561 5.5122 5.5122 6.1685 6.1685 6.4384 6.4384 6.7805 6.7805 7.5510 7.5510 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 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 = 0.2857-0.0195-0.0462 ( 8003 PWs) bands (ev): -19.4603 -19.4603 -19.3977 -19.3977 -14.8326 -14.8326 -14.2986 -14.2986 -13.2802 -13.2802 -12.2010 -12.2010 -10.9464 -10.9464 -10.6878 -10.6878 -8.9699 -8.9699 -8.6821 -8.6821 -7.2011 -7.2011 -5.9659 -5.9659 -5.5297 -5.5297 -5.0818 -5.0818 -4.7484 -4.7484 -4.5534 -4.5534 -4.5180 -4.5180 -4.2649 -4.2649 -4.0540 -4.0540 -3.6533 -3.6533 -3.4612 -3.4612 -3.2475 -3.2475 -3.1849 -3.1849 -2.6919 -2.6919 -1.6307 -1.6307 -1.4811 -1.4811 -1.2982 -1.2982 -0.8988 -0.8988 0.5905 0.5905 0.6409 0.6409 0.8920 0.8920 1.3660 1.3660 2.9698 2.9698 5.4981 5.4981 6.3012 6.3012 6.7299 6.7299 7.1510 7.1510 7.7262 7.7262 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 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 = 0.2857-0.0195 0.0955 ( 7992 PWs) bands (ev): -19.4602 -19.4602 -19.3978 -19.3978 -14.8266 -14.8266 -14.3151 -14.3151 -13.2682 -13.2682 -12.1821 -12.1821 -10.9280 -10.9280 -10.7436 -10.7436 -8.9781 -8.9781 -8.6947 -8.6947 -7.1146 -7.1146 -5.9606 -5.9606 -5.4793 -5.4793 -5.0916 -5.0916 -4.8344 -4.8344 -4.5770 -4.5770 -4.5547 -4.5547 -4.2524 -4.2524 -4.0775 -4.0775 -3.6852 -3.6852 -3.4091 -3.4091 -3.2158 -3.2158 -3.1686 -3.1686 -2.7005 -2.7005 -1.6762 -1.6762 -1.4783 -1.4783 -1.2829 -1.2829 -0.9102 -0.9102 0.6043 0.6043 0.7202 0.7202 0.9529 0.9529 1.2813 1.2813 2.9055 2.9055 5.6728 5.6728 6.2927 6.2927 6.7085 6.7085 7.1192 7.1192 7.6640 7.6640 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 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 = 0.2857-0.0195-0.1880 ( 8011 PWs) bands (ev): -19.4602 -19.4602 -19.3978 -19.3978 -14.8145 -14.8145 -14.3498 -14.3498 -13.2010 -13.2010 -12.2528 -12.2528 -10.9547 -10.9547 -10.6755 -10.6755 -9.0210 -9.0210 -8.6719 -8.6719 -7.0942 -7.0942 -5.9924 -5.9924 -5.4266 -5.4266 -5.1028 -5.1028 -4.9112 -4.9112 -4.6170 -4.6170 -4.5189 -4.5189 -4.1389 -4.1389 -4.0646 -4.0646 -3.7030 -3.7030 -3.3924 -3.3924 -3.3389 -3.3389 -3.1819 -3.1819 -2.6442 -2.6442 -1.6181 -1.6181 -1.5569 -1.5569 -1.2558 -1.2558 -0.8973 -0.8973 0.6051 0.6051 0.6621 0.6621 0.9626 0.9626 1.3136 1.3136 2.9580 2.9580 5.5758 5.5758 6.3047 6.3047 6.6361 6.6361 7.2167 7.2167 7.7184 7.7184 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 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 = 0.2857 0.1219-0.0546 ( 7996 PWs) bands (ev): -19.4626 -19.4626 -19.3948 -19.3948 -14.8284 -14.8284 -14.2863 -14.2863 -13.2931 -13.2931 -12.1750 -12.1750 -10.9675 -10.9675 -10.7510 -10.7510 -8.9210 -8.9210 -8.7457 -8.7457 -7.2334 -7.2334 -5.9393 -5.9393 -5.3331 -5.3331 -4.9590 -4.9590 -4.7993 -4.7993 -4.6899 -4.6899 -4.4597 -4.4597 -4.3348 -4.3348 -4.0401 -4.0401 -3.6746 -3.6746 -3.5393 -3.5393 -3.1937 -3.1937 -3.1457 -3.1457 -2.7036 -2.7036 -1.5633 -1.5633 -1.4517 -1.4517 -1.2776 -1.2776 -0.8821 -0.8821 0.5943 0.5943 0.6532 0.6532 0.7224 0.7224 1.3631 1.3631 2.9945 2.9945 5.4156 5.4156 6.1309 6.1309 6.6711 6.6711 7.5009 7.5009 7.6423 7.6423 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 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 = 0.2857 0.1219 0.0872 ( 8000 PWs) bands (ev): -19.4625 -19.4625 -19.3948 -19.3948 -14.8176 -14.8176 -14.3185 -14.3185 -13.2438 -13.2438 -12.2105 -12.2105 -10.9886 -10.9886 -10.7060 -10.7060 -9.0082 -9.0082 -8.7251 -8.7251 -7.1288 -7.1288 -5.9749 -5.9749 -5.2773 -5.2773 -4.9796 -4.9796 -4.8234 -4.8234 -4.6418 -4.6418 -4.6021 -4.6021 -4.2101 -4.2101 -4.0475 -4.0475 -3.7330 -3.7330 -3.5078 -3.5078 -3.3009 -3.3009 -3.1662 -3.1662 -2.6101 -2.6101 -1.6139 -1.6139 -1.4376 -1.4376 -1.2698 -1.2698 -0.8956 -0.8956 0.5972 0.5972 0.7455 0.7455 0.7995 0.7995 1.2719 1.2719 2.9230 2.9230 5.5800 5.5800 6.1445 6.1445 6.6369 6.6369 7.4583 7.4583 7.6328 7.6328 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 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 = 0.2857 0.1219-0.1963 ( 8002 PWs) bands (ev): -19.4625 -19.4625 -19.3949 -19.3949 -14.8085 -14.8085 -14.3441 -14.3441 -13.1975 -13.1975 -12.2510 -12.2510 -10.9931 -10.9931 -10.6940 -10.6940 -9.0068 -9.0068 -8.7225 -8.7225 -7.1163 -7.1163 -5.9885 -5.9885 -5.2270 -5.2270 -5.0171 -5.0171 -4.8304 -4.8304 -4.7060 -4.7060 -4.6013 -4.6013 -4.1291 -4.1291 -4.0328 -4.0328 -3.7509 -3.7509 -3.5149 -3.5149 -3.3285 -3.3285 -3.1789 -3.1789 -2.5862 -2.5862 -1.5844 -1.5844 -1.4919 -1.4919 -1.2554 -1.2554 -0.8847 -0.8847 0.5988 0.5988 0.7082 0.7082 0.8217 0.8217 1.2947 1.2947 2.9598 2.9598 5.4803 5.4803 6.1346 6.1346 6.6211 6.6211 7.4993 7.4993 7.6682 7.6682 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 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 = 0.2857 0.2632-0.0629 ( 8002 PWs) bands (ev): -19.4571 -19.4571 -19.3976 -19.3976 -14.8358 -14.8358 -14.2890 -14.2890 -13.2705 -13.2705 -12.1955 -12.1955 -10.9658 -10.9658 -10.7572 -10.7572 -8.9654 -8.9654 -8.7194 -8.7194 -7.2081 -7.2081 -5.9372 -5.9372 -5.4125 -5.4125 -4.9761 -4.9761 -4.8056 -4.8056 -4.7121 -4.7121 -4.4954 -4.4954 -4.3161 -4.3161 -4.0127 -4.0127 -3.7184 -3.7184 -3.4825 -3.4825 -3.1844 -3.1844 -3.0932 -3.0932 -2.6951 -2.6951 -1.4832 -1.4832 -1.4025 -1.4025 -1.2245 -1.2245 -0.8538 -0.8538 0.5979 0.5979 0.7077 0.7077 0.7725 0.7725 1.3667 1.3667 3.0289 3.0289 5.3027 5.3027 6.0200 6.0200 6.6015 6.6015 7.0589 7.0589 7.5510 7.5510 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 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 = 0.2857 0.2632 0.0789 ( 8011 PWs) bands (ev): -19.4571 -19.4571 -19.3977 -19.3977 -14.8238 -14.8238 -14.3249 -14.3249 -13.2099 -13.2099 -12.2471 -12.2471 -10.9993 -10.9993 -10.6802 -10.6802 -9.0760 -9.0760 -8.6914 -8.6914 -7.0974 -7.0974 -5.9812 -5.9812 -5.3316 -5.3316 -4.9968 -4.9968 -4.8774 -4.8774 -4.6669 -4.6669 -4.6226 -4.6226 -4.1688 -4.1688 -3.9868 -3.9868 -3.7582 -3.7582 -3.5014 -3.5014 -3.3404 -3.3404 -3.0890 -3.0890 -2.5857 -2.5857 -1.5449 -1.5449 -1.3603 -1.3603 -1.2419 -1.2419 -0.8500 -0.8500 0.5998 0.5998 0.7996 0.7996 0.8431 0.8431 1.2608 1.2608 2.9719 2.9719 5.4637 5.4637 6.0617 6.0617 6.5043 6.5043 7.1205 7.1205 7.5464 7.5464 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 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 = 0.2857 0.2632-0.2047 ( 7991 PWs) bands (ev): -19.4571 -19.4571 -19.3977 -19.3977 -14.8193 -14.8193 -14.3358 -14.3358 -13.2031 -13.2031 -12.2303 -12.2303 -10.9754 -10.9754 -10.7560 -10.7560 -9.0106 -9.0106 -8.7102 -8.7102 -7.1039 -7.1039 -5.9587 -5.9587 -5.3290 -5.3290 -5.0157 -5.0157 -4.8343 -4.8343 -4.7701 -4.7701 -4.5880 -4.5880 -4.2069 -4.2069 -4.0204 -4.0204 -3.7716 -3.7716 -3.4555 -3.4555 -3.2274 -3.2274 -3.0884 -3.0884 -2.6423 -2.6423 -1.5535 -1.5535 -1.3730 -1.3730 -1.2383 -1.2383 -0.8513 -0.8513 0.5973 0.5973 0.7690 0.7690 0.8766 0.8766 1.2956 1.2956 2.9964 2.9964 5.3756 5.3756 6.0249 6.0249 6.5399 6.5399 7.0655 7.0655 7.5356 7.5356 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 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 = 0.2857-0.3023-0.0296 ( 7992 PWs) bands (ev): -19.4504 -19.4504 -19.4033 -19.4033 -14.8446 -14.8446 -14.3028 -14.3028 -13.2425 -13.2425 -12.2359 -12.2359 -10.9449 -10.9449 -10.6953 -10.6953 -9.0402 -9.0402 -8.6370 -8.6370 -7.1636 -7.1636 -5.9622 -5.9622 -5.5956 -5.5956 -5.1618 -5.1618 -4.8034 -4.8034 -4.6039 -4.6039 -4.5373 -4.5373 -4.2393 -4.2393 -4.0118 -4.0118 -3.6925 -3.6925 -3.3716 -3.3716 -3.2446 -3.2446 -3.0763 -3.0763 -2.7010 -2.7010 -1.5075 -1.5075 -1.4060 -1.4060 -1.2105 -1.2105 -0.8471 -0.8471 0.6127 0.6127 0.7711 0.7711 0.9068 0.9068 1.3783 1.3783 3.0199 3.0199 5.3162 5.3162 6.1067 6.1067 6.5742 6.5742 6.7385 6.7385 7.5132 7.5132 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 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 = 0.2857-0.3023 0.1122 ( 8007 PWs) bands (ev): -19.4504 -19.4504 -19.4034 -19.4034 -14.8365 -14.8365 -14.3256 -14.3256 -13.2150 -13.2150 -12.2396 -12.2396 -10.9556 -10.9556 -10.6913 -10.6913 -9.0954 -9.0954 -8.6285 -8.6285 -7.0652 -7.0652 -5.9730 -5.9730 -5.5277 -5.5277 -5.1683 -5.1683 -4.8282 -4.8282 -4.6811 -4.6811 -4.6543 -4.6543 -4.1815 -4.1815 -3.9687 -3.9687 -3.6991 -3.6991 -3.3344 -3.3344 -3.3019 -3.3019 -3.0805 -3.0805 -2.6628 -2.6628 -1.5553 -1.5553 -1.3719 -1.3719 -1.2340 -1.2340 -0.8321 -0.8321 0.6106 0.6106 0.8579 0.8579 0.9719 0.9719 1.2620 1.2620 2.9789 2.9789 5.4866 5.4866 6.1409 6.1409 6.4501 6.4501 6.8028 6.8028 7.5358 7.5358 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 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 = 0.2857-0.3023-0.1713 ( 8005 PWs) bands (ev): -19.4504 -19.4504 -19.4034 -19.4034 -14.8318 -14.8318 -14.3368 -14.3368 -13.2098 -13.2098 -12.2191 -12.2191 -10.9073 -10.9073 -10.7974 -10.7974 -9.0159 -9.0159 -8.6593 -8.6593 -7.0727 -7.0727 -5.9521 -5.9521 -5.5161 -5.5161 -5.1526 -5.1526 -4.8756 -4.8756 -4.7760 -4.7760 -4.5593 -4.5593 -4.2450 -4.2450 -4.0022 -4.0022 -3.6825 -3.6825 -3.3314 -3.3314 -3.1421 -3.1421 -3.0751 -3.0751 -2.7520 -2.7520 -1.5738 -1.5738 -1.3687 -1.3687 -1.2276 -1.2276 -0.8330 -0.8330 0.6101 0.6101 0.7979 0.7979 0.9993 0.9993 1.3156 1.3156 3.0139 3.0139 5.4071 5.4071 6.1191 6.1191 6.5010 6.5010 6.6893 6.6893 7.5483 7.5483 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 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 = 0.2857-0.1609-0.0379 ( 8003 PWs) bands (ev): -19.4526 -19.4526 -19.4032 -19.4032 -14.8426 -14.8426 -14.3086 -14.3086 -13.2491 -13.2491 -12.2385 -12.2385 -10.9316 -10.9316 -10.6525 -10.6525 -9.0448 -9.0448 -8.6129 -8.6129 -7.1586 -7.1586 -5.9788 -5.9788 -5.6501 -5.6501 -5.2348 -5.2348 -4.7380 -4.7380 -4.5774 -4.5774 -4.5255 -4.5255 -4.2219 -4.2219 -4.0149 -4.0149 -3.6335 -3.6335 -3.3902 -3.3902 -3.2618 -3.2618 -3.1320 -3.1320 -2.7148 -2.7148 -1.5936 -1.5936 -1.4569 -1.4569 -1.2633 -1.2633 -0.8708 -0.8708 0.6257 0.6257 0.7011 0.7011 0.9910 0.9910 1.3768 1.3768 2.9826 2.9826 5.4356 5.4356 6.2930 6.2930 6.7246 6.7246 6.7568 6.7568 7.5799 7.5799 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 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 = 0.2857-0.1609 0.1039 ( 7992 PWs) bands (ev): -19.4526 -19.4526 -19.4032 -19.4032 -14.8381 -14.8381 -14.3197 -14.3197 -13.2513 -13.2513 -12.1989 -12.1989 -10.9044 -10.9044 -10.7389 -10.7389 -9.0304 -9.0304 -8.6352 -8.6352 -7.0730 -7.0730 -5.9648 -5.9648 -5.5922 -5.5922 -5.2304 -5.2304 -4.8212 -4.8212 -4.6441 -4.6441 -4.5959 -4.5959 -4.2348 -4.2348 -4.0144 -4.0144 -3.6356 -3.6356 -3.3104 -3.3104 -3.2066 -3.2066 -3.1303 -3.1303 -2.7395 -2.7395 -1.6397 -1.6397 -1.4348 -1.4348 -1.2769 -1.2769 -0.8655 -0.8655 0.6257 0.6257 0.7779 0.7779 1.0508 1.0508 1.2833 1.2833 2.9363 2.9363 5.6151 5.6151 6.2900 6.2900 6.6103 6.6103 6.8052 6.8052 7.5721 7.5722 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 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 = 0.2857-0.1609-0.1797 ( 8003 PWs) bands (ev): -19.4526 -19.4526 -19.4032 -19.4032 -14.8289 -14.8289 -14.3453 -14.3453 -13.2084 -13.2084 -12.2338 -12.2338 -10.9045 -10.9045 -10.7366 -10.7366 -9.0213 -9.0213 -8.6363 -8.6363 -7.0666 -7.0666 -5.9724 -5.9724 -5.5639 -5.5639 -5.2254 -5.2254 -4.8898 -4.8898 -4.7077 -4.7077 -4.5226 -4.5226 -4.2095 -4.2095 -4.0117 -4.0117 -3.6366 -3.6366 -3.2997 -3.2997 -3.2171 -3.2171 -3.1350 -3.1350 -2.7484 -2.7484 -1.6030 -1.6030 -1.4877 -1.4877 -1.2493 -1.2493 -0.8588 -0.8588 0.6281 0.6281 0.7037 0.7037 1.0677 1.0677 1.3278 1.3278 2.9877 2.9877 5.5322 5.5322 6.3017 6.3017 6.5735 6.5735 6.7980 6.7980 7.5982 7.5982 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 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 = 0.4286-0.0293-0.0693 ( 8005 PWs) bands (ev): -19.4442 -19.4442 -19.3968 -19.3968 -14.8084 -14.8084 -14.2777 -14.2777 -13.2077 -13.2077 -12.2064 -12.2064 -10.9454 -10.9454 -10.6531 -10.6531 -9.0111 -9.0111 -8.6444 -8.6444 -7.1714 -7.1714 -5.9865 -5.9865 -5.6582 -5.6582 -5.2301 -5.2301 -4.7932 -4.7932 -4.7094 -4.7094 -4.6334 -4.6334 -4.2624 -4.2624 -4.1793 -4.1793 -3.6201 -3.6201 -3.3965 -3.3965 -3.3298 -3.3298 -3.2400 -3.2400 -2.7073 -2.7073 -1.6501 -1.6501 -1.4624 -1.4624 -1.4186 -1.4186 -0.8922 -0.8922 0.4420 0.4420 0.6459 0.6459 0.9723 0.9723 1.3017 1.3017 3.0913 3.0913 5.4253 5.4253 6.4922 6.4922 6.8059 6.8059 7.0564 7.0564 7.6016 7.6016 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 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 = 0.4286-0.0293 0.0724 ( 8006 PWs) bands (ev): -19.4441 -19.4441 -19.3968 -19.3968 -14.8057 -14.8057 -14.2832 -14.2832 -13.2190 -13.2190 -12.1620 -12.1620 -10.9169 -10.9169 -10.7341 -10.7341 -9.0067 -9.0067 -8.6669 -8.6669 -7.0876 -7.0876 -5.9733 -5.9733 -5.5840 -5.5840 -5.2401 -5.2401 -4.8979 -4.8979 -4.7468 -4.7468 -4.6352 -4.6352 -4.2841 -4.2841 -4.2353 -4.2353 -3.6030 -3.6030 -3.3929 -3.3929 -3.2795 -3.2795 -3.1906 -3.1906 -2.7342 -2.7342 -1.6701 -1.6701 -1.4987 -1.4987 -1.3724 -1.3724 -0.9131 -0.9131 0.5203 0.5203 0.6558 0.6558 1.0225 1.0225 1.2190 1.2190 3.0256 3.0256 5.6309 5.6309 6.4796 6.4796 6.7328 6.7328 7.0786 7.0786 7.5779 7.5779 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 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 = 0.4286-0.0293-0.2111 ( 8015 PWs) bands (ev): -19.4441 -19.4441 -19.3968 -19.3968 -14.8006 -14.8006 -14.2988 -14.2988 -13.1882 -13.1882 -12.1946 -12.1946 -10.9331 -10.9331 -10.6982 -10.6982 -9.0276 -9.0276 -8.6551 -8.6551 -7.0795 -7.0795 -5.9866 -5.9866 -5.5672 -5.5672 -5.2453 -5.2453 -4.8972 -4.8972 -4.7602 -4.7602 -4.6612 -4.6612 -4.2839 -4.2839 -4.1696 -4.1696 -3.6232 -3.6232 -3.3730 -3.3730 -3.2864 -3.2864 -3.2453 -3.2453 -2.7100 -2.7100 -1.6419 -1.6419 -1.5376 -1.5376 -1.3599 -1.3599 -0.9052 -0.9052 0.5037 0.5037 0.6475 0.6475 1.0274 1.0274 1.2353 1.2353 3.0475 3.0475 5.5843 5.5843 6.4860 6.4860 6.6949 6.6949 7.1108 7.1108 7.5930 7.5930 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 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 = 0.4286 0.1121-0.0777 ( 7999 PWs) bands (ev): -19.4474 -19.4474 -19.3929 -19.3929 -14.8039 -14.8039 -14.2660 -14.2660 -13.2211 -13.2211 -12.1798 -12.1798 -10.9667 -10.9667 -10.7154 -10.7154 -8.9617 -8.9617 -8.7078 -8.7078 -7.2044 -7.2044 -5.9601 -5.9601 -5.5098 -5.5098 -5.0459 -5.0459 -4.8992 -4.8992 -4.8164 -4.8164 -4.6017 -4.6017 -4.2984 -4.2984 -4.1847 -4.1847 -3.6771 -3.6771 -3.4378 -3.4378 -3.2719 -3.2719 -3.2117 -3.2117 -2.7096 -2.7096 -1.5793 -1.5793 -1.4194 -1.4194 -1.4032 -1.4032 -0.8791 -0.8791 0.4938 0.4938 0.6190 0.6190 0.8323 0.8323 1.3103 1.3103 3.1032 3.1032 5.3540 5.3540 6.2796 6.2796 6.7338 6.7338 7.2321 7.2321 7.6515 7.6515 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 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 = 0.4286 0.1121 0.0641 ( 7992 PWs) bands (ev): -19.4474 -19.4474 -19.3930 -19.3930 -14.7990 -14.7990 -14.2792 -14.2792 -13.2122 -13.2122 -12.1651 -12.1651 -10.9615 -10.9615 -10.7386 -10.7386 -9.0056 -9.0056 -8.7059 -8.7059 -7.1103 -7.1103 -5.9655 -5.9655 -5.4527 -5.4527 -5.0772 -5.0772 -4.9323 -4.9323 -4.8228 -4.8228 -4.6725 -4.6725 -4.2552 -4.2552 -4.2177 -4.2177 -3.6955 -3.6955 -3.4218 -3.4218 -3.2728 -3.2728 -3.1959 -3.1959 -2.6914 -2.6914 -1.6280 -1.6280 -1.4424 -1.4424 -1.3589 -1.3589 -0.8904 -0.8904 0.5443 0.5443 0.6356 0.6356 0.9056 0.9056 1.2130 1.2130 3.0486 3.0486 5.5688 5.5688 6.2881 6.2881 6.7125 6.7125 7.2267 7.2267 7.5954 7.5954 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 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 = 0.4286 0.1121-0.2194 ( 8001 PWs) bands (ev): -19.4473 -19.4473 -19.3930 -19.3930 -14.7924 -14.7924 -14.2996 -14.2996 -13.1669 -13.1669 -12.2188 -12.2188 -10.9865 -10.9865 -10.6717 -10.6717 -9.0505 -9.0505 -8.6877 -8.6877 -7.0956 -7.0956 -5.9944 -5.9944 -5.4016 -5.4016 -5.0858 -5.0858 -4.9072 -4.9072 -4.8437 -4.8437 -4.7524 -4.7524 -4.2267 -4.2267 -4.1114 -4.1114 -3.7094 -3.7094 -3.4150 -3.4150 -3.3438 -3.3438 -3.2731 -3.2731 -2.6312 -2.6312 -1.5901 -1.5901 -1.4737 -1.4737 -1.3643 -1.3643 -0.8883 -0.8883 0.5499 0.5499 0.6685 0.6685 0.9020 0.9020 1.2081 1.2081 3.0460 3.0460 5.4997 5.4997 6.2876 6.2876 6.6539 6.6539 7.2681 7.2681 7.6577 7.6577 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 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 = 0.4286 0.2535-0.0860 ( 7990 PWs) bands (ev): -19.4475 -19.4475 -19.3912 -19.3912 -14.8031 -14.8031 -14.2568 -14.2568 -13.2224 -13.2224 -12.1656 -12.1656 -10.9822 -10.9822 -10.7721 -10.7721 -8.9408 -8.9408 -8.7491 -8.7491 -7.2219 -7.2219 -5.9357 -5.9357 -5.3368 -5.3368 -5.0573 -5.0573 -4.9598 -4.9598 -4.7882 -4.7882 -4.6547 -4.6547 -4.3232 -4.3232 -4.1981 -4.1981 -3.6964 -3.6964 -3.5620 -3.5620 -3.1674 -3.1674 -3.1417 -3.1417 -2.7190 -2.7190 -1.4816 -1.4816 -1.3775 -1.3775 -1.3444 -1.3444 -0.8678 -0.8678 0.5811 0.5811 0.6770 0.6770 0.6869 0.6869 1.3187 1.3187 3.1246 3.1246 5.2355 5.2355 6.0384 6.0384 6.6441 6.6441 7.3561 7.3561 7.4012 7.4012 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 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 = 0.4286 0.2535 0.0558 ( 8001 PWs) bands (ev): -19.4475 -19.4475 -19.3912 -19.3912 -14.7947 -14.7947 -14.2823 -14.2823 -13.1802 -13.1802 -12.2003 -12.2003 -11.0116 -11.0116 -10.7070 -10.7070 -9.0483 -9.0483 -8.7230 -8.7230 -7.1082 -7.1082 -5.9756 -5.9756 -5.2925 -5.2925 -5.0470 -5.0470 -4.9564 -4.9564 -4.8843 -4.8843 -4.6935 -4.6935 -4.2202 -4.2202 -4.1504 -4.1504 -3.7602 -3.7602 -3.5468 -3.5468 -3.3019 -3.3019 -3.1636 -3.1636 -2.6048 -2.6048 -1.5559 -1.5559 -1.3683 -1.3683 -1.3244 -1.3244 -0.8544 -0.8544 0.5890 0.5890 0.7210 0.7210 0.7745 0.7745 1.1979 1.1979 3.0849 3.0849 5.4450 5.4450 6.0761 6.0761 6.6184 6.6184 7.3324 7.3324 7.4247 7.4247 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 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 = 0.4286 0.2535-0.2278 ( 7984 PWs) bands (ev): -19.4475 -19.4475 -19.3912 -19.3912 -14.7910 -14.7910 -14.2928 -14.2928 -13.1615 -13.1615 -12.2151 -12.2151 -11.0125 -11.0125 -10.7063 -10.7063 -9.0440 -9.0440 -8.7235 -8.7235 -7.1063 -7.1063 -5.9794 -5.9794 -5.2612 -5.2612 -5.0295 -5.0295 -4.9896 -4.9896 -4.8549 -4.8549 -4.7546 -4.7546 -4.1970 -4.1970 -4.1527 -4.1527 -3.7696 -3.7696 -3.5455 -3.5455 -3.3110 -3.3110 -3.1595 -3.1595 -2.5992 -2.5992 -1.5421 -1.5421 -1.3684 -1.3684 -1.3437 -1.3437 -0.8599 -0.8599 0.5903 0.5903 0.7296 0.7296 0.7956 0.7956 1.2023 1.2023 3.0820 3.0820 5.3908 5.3908 6.0599 6.0599 6.6064 6.6064 7.3413 7.3413 7.4194 7.4194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4286-0.3121-0.0527 ( 7999 PWs) bands (ev): -19.4445 -19.4445 -19.3937 -19.3937 -14.8072 -14.8072 -14.2630 -14.2630 -13.2095 -13.2095 -12.1844 -12.1844 -10.9734 -10.9734 -10.7441 -10.7441 -8.9746 -8.9746 -8.7131 -8.7131 -7.2012 -7.2012 -5.9478 -5.9478 -5.4524 -5.4524 -5.0769 -5.0769 -4.9823 -4.9823 -4.7364 -4.7364 -4.6830 -4.6830 -4.2850 -4.2850 -4.2025 -4.2025 -3.7151 -3.7151 -3.4716 -3.4716 -3.1932 -3.1932 -3.1519 -3.1519 -2.7139 -2.7139 -1.4904 -1.4904 -1.3919 -1.3919 -1.3246 -1.3246 -0.8648 -0.8648 0.5782 0.5782 0.6743 0.6743 0.7873 0.7873 1.3212 1.3212 3.1196 3.1196 5.2371 5.2371 6.0750 6.0750 6.6440 6.6440 7.0771 7.0771 7.5023 7.5023 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 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 = 0.4286-0.3121 0.0891 ( 7997 PWs) bands (ev): -19.4445 -19.4445 -19.3937 -19.3937 -14.7989 -14.7989 -14.2881 -14.2881 -13.1670 -13.1670 -12.2192 -12.2192 -11.0022 -11.0022 -10.6779 -10.6779 -9.0840 -9.0840 -8.6870 -8.6870 -7.0879 -7.0879 -5.9853 -5.9853 -5.3748 -5.3748 -5.0492 -5.0492 -5.0183 -5.0183 -4.8655 -4.8655 -4.7386 -4.7386 -4.1800 -4.1800 -4.1227 -4.1227 -3.7538 -3.7538 -3.4798 -3.4798 -3.3365 -3.3365 -3.1561 -3.1561 -2.6120 -2.6120 -1.5475 -1.5475 -1.3748 -1.3748 -1.3268 -1.3268 -0.8509 -0.8509 0.5845 0.5845 0.7650 0.7650 0.8512 0.8512 1.1829 1.1829 3.0758 3.0758 5.4397 5.4397 6.1099 6.1099 6.5747 6.5747 7.1316 7.1316 7.5037 7.5037 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 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 = 0.4286-0.3121-0.1944 ( 8005 PWs) bands (ev): -19.4445 -19.4445 -19.3937 -19.3937 -14.7983 -14.7983 -14.2878 -14.2878 -13.1801 -13.1801 -12.1875 -12.1875 -10.9757 -10.9757 -10.7537 -10.7537 -9.0259 -9.0259 -8.7052 -8.7052 -7.0992 -7.0992 -5.9596 -5.9596 -5.4059 -5.4059 -5.0241 -5.0241 -4.9924 -4.9924 -4.9163 -4.9163 -4.7134 -4.7134 -4.2388 -4.2388 -4.1719 -4.1719 -3.7465 -3.7465 -3.4540 -3.4540 -3.2082 -3.2082 -3.1568 -3.1568 -2.6781 -2.6781 -1.5705 -1.5705 -1.3564 -1.3564 -1.3308 -1.3308 -0.8457 -0.8457 0.5868 0.5868 0.7003 0.7003 0.8721 0.8721 1.2212 1.2212 3.1018 3.1018 5.4116 5.4116 6.0985 6.0985 6.6076 6.6076 7.0720 7.0720 7.4947 7.4947 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 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 = 0.4286-0.1707-0.0610 ( 8013 PWs) bands (ev): -19.4422 -19.4422 -19.3974 -19.3974 -14.8105 -14.8105 -14.2758 -14.2758 -13.2003 -13.2003 -12.2098 -12.2098 -10.9505 -10.9505 -10.6703 -10.6703 -9.0182 -9.0182 -8.6477 -8.6477 -7.1706 -7.1706 -5.9787 -5.9787 -5.6314 -5.6314 -5.1899 -5.1899 -4.9264 -4.9264 -4.7115 -4.7115 -4.6244 -4.6244 -4.2723 -4.2723 -4.1549 -4.1549 -3.6459 -3.6459 -3.3663 -3.3663 -3.2865 -3.2865 -3.2356 -3.2356 -2.7184 -2.7184 -1.5893 -1.5893 -1.4502 -1.4502 -1.3718 -1.3718 -0.8742 -0.8742 0.5092 0.5092 0.6479 0.6479 0.9466 0.9466 1.3122 1.3122 3.0966 3.0966 5.3557 5.3557 6.3553 6.3553 6.7551 6.7551 6.9734 6.9734 7.5832 7.5832 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 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 = 0.4286-0.1707 0.0808 ( 8010 PWs) bands (ev): -19.4422 -19.4422 -19.3974 -19.3974 -14.8057 -14.8057 -14.2886 -14.2886 -13.1920 -13.1920 -12.1945 -12.1945 -10.9497 -10.9497 -10.6883 -10.6883 -9.0629 -9.0629 -8.6469 -8.6469 -7.0755 -7.0755 -5.9838 -5.9838 -5.5442 -5.5442 -5.2119 -5.2119 -4.9217 -4.9217 -4.8382 -4.8382 -4.6937 -4.6937 -4.2178 -4.2178 -4.1702 -4.1702 -3.6496 -3.6496 -3.3270 -3.3270 -3.2952 -3.2952 -3.2462 -3.2462 -2.6980 -2.6980 -1.6177 -1.6177 -1.4380 -1.4380 -1.3800 -1.3800 -0.8811 -0.8811 0.5642 0.5642 0.6936 0.6936 1.0059 1.0059 1.2003 1.2003 3.0368 3.0368 5.5558 5.5558 6.3601 6.3601 6.6415 6.6415 7.0445 7.0445 7.5859 7.5859 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 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 = 0.4286-0.1707-0.2028 ( 8017 PWs) bands (ev): -19.4422 -19.4422 -19.3974 -19.3974 -14.8042 -14.8042 -14.2916 -14.2916 -13.1960 -13.1960 -12.1755 -12.1755 -10.9174 -10.9174 -10.7589 -10.7589 -9.0083 -9.0083 -8.6694 -8.6694 -7.0820 -7.0820 -5.9670 -5.9670 -5.5637 -5.5637 -5.1933 -5.1933 -4.9391 -4.9391 -4.8407 -4.8407 -4.6838 -4.6838 -4.2689 -4.2689 -4.1809 -4.1809 -3.6443 -3.6443 -3.3399 -3.3399 -3.2505 -3.2505 -3.1640 -3.1640 -2.7545 -2.7545 -1.6263 -1.6263 -1.4666 -1.4666 -1.3473 -1.3473 -0.8719 -0.8719 0.5401 0.5401 0.6416 0.6416 1.0180 1.0180 1.2397 1.2397 3.0757 3.0757 5.5354 5.5354 6.3598 6.3598 6.6795 6.6795 6.9819 6.9819 7.5725 7.5725 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 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 1.8500 ev ! total energy = -215.11304392 Ry Harris-Foulkes estimate = -215.11304392 Ry estimated scf accuracy < 2.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -146.13391278 Ry hartree contribution = 96.60609342 Ry xc contribution = -68.54426672 Ry ewald contribution = -97.04095784 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file H4C4SO.save init_run : 6.00s CPU 6.19s WALL ( 1 calls) electrons : 199.66s CPU 202.57s WALL ( 1 calls) Called by init_run: wfcinit : 5.38s CPU 5.47s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 174.26s CPU 176.77s WALL ( 14 calls) sum_band : 24.37s CPU 24.71s WALL ( 14 calls) v_of_rho : 0.09s CPU 0.08s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.08s CPU 0.07s WALL ( 15 calls) newd : 0.87s CPU 0.91s WALL ( 15 calls) mix_rho : 0.06s CPU 0.06s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.43s WALL ( 1537 calls) cegterg : 170.94s CPU 172.88s WALL ( 742 calls) Called by sum_band: sum_band:bec : 2.70s CPU 2.69s WALL ( 742 calls) addusdens : 0.63s CPU 0.62s WALL ( 14 calls) Called by *egterg: h_psi : 111.15s CPU 112.84s WALL ( 3207 calls) s_psi : 6.73s CPU 6.77s WALL ( 3207 calls) g_psi : 0.14s CPU 0.13s WALL ( 2412 calls) cdiaghg : 43.90s CPU 43.78s WALL ( 3154 calls) cegterg:over : 5.57s CPU 5.64s WALL ( 2412 calls) cegterg:upda : 3.43s CPU 3.76s WALL ( 2412 calls) cegterg:last : 1.34s CPU 1.34s WALL ( 742 calls) cdiaghg:chol : 1.94s CPU 1.94s WALL ( 3154 calls) cdiaghg:inve : 1.22s CPU 1.23s WALL ( 3154 calls) cdiaghg:para : 2.52s CPU 2.46s WALL ( 6308 calls) Called by h_psi: h_psi:vloc : 97.78s CPU 99.56s WALL ( 3207 calls) h_psi:vnl : 13.10s CPU 13.04s WALL ( 3207 calls) add_vuspsi : 5.94s CPU 5.91s WALL ( 3207 calls) General routines calbec : 9.58s CPU 9.58s WALL ( 3949 calls) fft : 0.20s CPU 0.19s WALL ( 449 calls) ffts : 0.03s CPU 0.03s WALL ( 116 calls) fftw : 110.68s CPU 112.95s WALL ( 737492 calls) interpolate : 0.09s CPU 0.09s WALL ( 116 calls) Parallel routines fft_scatter : 73.50s CPU 75.16s WALL ( 738057 calls) PWSCF : 3m34.64s CPU 3m42.89s WALL This run was terminated on: 4:29:44 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=