Program PWSCF v.5.4.0 starts on 12Feb2017 at 3:35:45 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 92 92 26 4570 4570 679 Max 93 93 27 4575 4575 682 Sum 3333 3333 937 164589 164589 24463 bravais-lattice index = 14 lattice parameter (alat) = 10.6488 a.u. unit-cell volume = 1165.9183 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 10.648795 celldm(2)= 0.894767 celldm(3)= 1.392741 celldm(4)= 0.632213 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 0.894767 0.000000 ) a(3) = ( 0.000000 0.880509 1.079088 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.117610 -0.911942 ) b(3) = ( 0.000000 0.000000 0.926708 ) 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Fe 8.00 55.84500 Fe( 1.00) Li 3.00 6.94100 Li( 1.00) Si 4.00 28.08550 Si( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.4402544 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5395440 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E s 2 inv. 180 deg rotation - cart. axis [1,0,0] -s -2 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2316771), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 -0.4633542), wk = 0.0104167 k( 4) = ( 0.0000000 0.1862683 -0.1519903), wk = 0.0208333 k( 5) = ( 0.0000000 0.1862683 0.0796868), wk = 0.0208333 k( 6) = ( 0.0000000 0.1862683 -0.6153445), wk = 0.0208333 k( 7) = ( 0.0000000 0.1862683 -0.3836674), wk = 0.0208333 k( 8) = ( 0.0000000 0.3725366 -0.3039805), wk = 0.0208333 k( 9) = ( 0.0000000 0.3725366 -0.0723034), wk = 0.0208333 k( 10) = ( 0.0000000 0.3725366 -0.7673347), wk = 0.0208333 k( 11) = ( 0.0000000 0.3725366 -0.5356576), wk = 0.0208333 k( 12) = ( 0.0000000 -0.5588049 0.4559708), wk = 0.0104167 k( 13) = ( 0.0000000 -0.5588049 0.6876479), wk = 0.0208333 k( 14) = ( 0.0000000 -0.5588049 -0.0073834), wk = 0.0104167 k( 15) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0208333 k( 16) = ( 0.2500000 -0.0000000 0.2316771), wk = 0.0416667 k( 17) = ( 0.2500000 -0.0000000 -0.4633542), wk = 0.0208333 k( 18) = ( 0.2500000 0.1862683 -0.1519903), wk = 0.0416667 k( 19) = ( 0.2500000 0.1862683 0.0796868), wk = 0.0416667 k( 20) = ( 0.2500000 0.1862683 -0.6153445), wk = 0.0416667 k( 21) = ( 0.2500000 0.1862683 -0.3836674), wk = 0.0416667 k( 22) = ( 0.2500000 0.3725366 -0.3039805), wk = 0.0416667 k( 23) = ( 0.2500000 0.3725366 -0.0723034), wk = 0.0416667 k( 24) = ( 0.2500000 0.3725366 -0.7673347), wk = 0.0416667 k( 25) = ( 0.2500000 0.3725366 -0.5356576), wk = 0.0416667 k( 26) = ( 0.2500000 -0.5588049 0.4559708), wk = 0.0208333 k( 27) = ( 0.2500000 -0.5588049 0.6876479), wk = 0.0416667 k( 28) = ( 0.2500000 -0.5588049 -0.0073834), wk = 0.0208333 k( 29) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0104167 k( 30) = ( -0.5000000 0.0000000 0.2316771), wk = 0.0208333 k( 31) = ( -0.5000000 0.0000000 -0.4633542), wk = 0.0104167 k( 32) = ( -0.5000000 0.1862683 -0.1519903), wk = 0.0208333 k( 33) = ( -0.5000000 0.1862683 0.0796868), wk = 0.0208333 k( 34) = ( -0.5000000 0.1862683 -0.6153445), wk = 0.0208333 k( 35) = ( -0.5000000 0.1862683 -0.3836674), wk = 0.0208333 k( 36) = ( -0.5000000 0.3725366 -0.3039805), wk = 0.0208333 k( 37) = ( -0.5000000 0.3725366 -0.0723034), wk = 0.0208333 k( 38) = ( -0.5000000 0.3725366 -0.7673347), wk = 0.0208333 k( 39) = ( -0.5000000 0.3725366 -0.5356576), wk = 0.0208333 k( 40) = ( -0.5000000 -0.5588049 0.4559708), wk = 0.0104167 k( 41) = ( -0.5000000 -0.5588049 0.6876479), wk = 0.0208333 k( 42) = ( -0.5000000 -0.5588049 -0.0073834), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0208333 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0208333 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0208333 k( 7) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0208333 k( 8) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0208333 k( 9) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0208333 k( 10) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0208333 k( 11) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0208333 k( 12) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 13) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0208333 k( 14) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 15) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0208333 k( 16) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0416667 k( 17) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0208333 k( 18) = ( 0.2500000 0.1666667 0.0000000), wk = 0.0416667 k( 19) = ( 0.2500000 0.1666667 0.2500000), wk = 0.0416667 k( 20) = ( 0.2500000 0.1666667 -0.5000000), wk = 0.0416667 k( 21) = ( 0.2500000 0.1666667 -0.2500000), wk = 0.0416667 k( 22) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0416667 k( 23) = ( 0.2500000 0.3333333 0.2500000), wk = 0.0416667 k( 24) = ( 0.2500000 0.3333333 -0.5000000), wk = 0.0416667 k( 25) = ( 0.2500000 0.3333333 -0.2500000), wk = 0.0416667 k( 26) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0208333 k( 27) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0416667 k( 28) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0208333 k( 29) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0104167 k( 30) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0208333 k( 31) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0104167 k( 32) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0208333 k( 33) = ( -0.5000000 0.1666667 0.2500000), wk = 0.0208333 k( 34) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0208333 k( 35) = ( -0.5000000 0.1666667 -0.2500000), wk = 0.0208333 k( 36) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0208333 k( 37) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0208333 k( 38) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0208333 k( 39) = ( -0.5000000 0.3333333 -0.2500000), wk = 0.0208333 k( 40) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 41) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0208333 k( 42) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 Dense grid: 164589 G-vectors FFT dimensions: ( 72, 64, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.67 Mb ( 1166, 94) NL pseudopotentials 2.46 Mb ( 583, 276) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.03 Mb ( 4575) G-vector shells 0.03 Mb ( 4359) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.69 Mb ( 1166, 376) Each subspace H/S matrix 0.13 Mb ( 94, 94) Each matrix 0.79 Mb ( 276, 2, 94) Arrays for rho mixing 1.69 Mb ( 13824, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 77.98860, renormalised to 78.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 16.7 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 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 42.0 secs total energy = -432.06889352 Ry Harris-Foulkes estimate = -435.78875275 Ry estimated scf accuracy < 4.93432745 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-03, avg # of iterations = 3.4 total cpu time spent up to now is 77.6 secs total energy = -429.35902788 Ry Harris-Foulkes estimate = -442.16040141 Ry estimated scf accuracy < 45.66492746 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-03, avg # of iterations = 3.6 total cpu time spent up to now is 105.1 secs total energy = -434.24714043 Ry Harris-Foulkes estimate = -435.31387709 Ry estimated scf accuracy < 3.49589516 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-03, avg # of iterations = 3.0 total cpu time spent up to now is 134.0 secs total energy = -434.91280478 Ry Harris-Foulkes estimate = -434.98717147 Ry estimated scf accuracy < 0.28933207 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-04, avg # of iterations = 3.0 total cpu time spent up to now is 161.0 secs total energy = -434.96589192 Ry Harris-Foulkes estimate = -434.97848550 Ry estimated scf accuracy < 0.03417961 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-05, avg # of iterations = 5.6 total cpu time spent up to now is 192.1 secs total energy = -434.97128637 Ry Harris-Foulkes estimate = -434.97632273 Ry estimated scf accuracy < 0.01282962 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-05, avg # of iterations = 4.0 total cpu time spent up to now is 220.5 secs total energy = -434.97430178 Ry Harris-Foulkes estimate = -434.97555582 Ry estimated scf accuracy < 0.00660214 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.46E-06, avg # of iterations = 1.2 total cpu time spent up to now is 242.3 secs total energy = -434.97448429 Ry Harris-Foulkes estimate = -434.97492698 Ry estimated scf accuracy < 0.00204141 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.62E-06, avg # of iterations = 4.0 total cpu time spent up to now is 267.9 secs total energy = -434.97473902 Ry Harris-Foulkes estimate = -434.97476206 Ry estimated scf accuracy < 0.00012482 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-07, avg # of iterations = 4.5 total cpu time spent up to now is 307.2 secs total energy = -434.97483527 Ry Harris-Foulkes estimate = -434.97485336 Ry estimated scf accuracy < 0.00005664 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-08, avg # of iterations = 1.0 total cpu time spent up to now is 329.2 secs total energy = -434.97483083 Ry Harris-Foulkes estimate = -434.97483949 Ry estimated scf accuracy < 0.00002659 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-08, avg # of iterations = 3.0 total cpu time spent up to now is 358.7 secs total energy = -434.97483797 Ry Harris-Foulkes estimate = -434.97483836 Ry estimated scf accuracy < 0.00000116 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-09, avg # of iterations = 3.0 total cpu time spent up to now is 384.5 secs total energy = -434.97483820 Ry Harris-Foulkes estimate = -434.97483827 Ry estimated scf accuracy < 0.00000016 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-10, avg # of iterations = 3.1 total cpu time spent up to now is 418.0 secs total energy = -434.97483827 Ry Harris-Foulkes estimate = -434.97483834 Ry estimated scf accuracy < 0.00000018 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-10, avg # of iterations = 1.0 total cpu time spent up to now is 440.5 secs total energy = -434.97483829 Ry Harris-Foulkes estimate = -434.97483830 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-11, avg # of iterations = 3.8 total cpu time spent up to now is 476.0 secs total energy = -434.97483831 Ry Harris-Foulkes estimate = -434.97483831 Ry estimated scf accuracy < 0.00000003 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-11, avg # of iterations = 1.0 total cpu time spent up to now is 497.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20581 PWs) bands (ev): -39.5515 -39.5515 -39.5513 -39.5513 -15.5299 -15.5299 -15.1345 -15.1345 -14.1058 -14.1058 -14.0576 -14.0576 -14.0295 -14.0295 -14.0264 -14.0264 -13.9527 -13.9527 -13.7872 -13.7872 -3.1443 -3.1443 -3.0961 -3.0961 -1.9797 -1.9797 -1.6161 -1.6161 -1.3957 -1.3957 -1.3655 -1.3655 -1.2186 -1.2186 -0.7645 -0.7645 -0.3013 -0.3013 -0.2983 -0.2983 0.0515 0.0515 0.1444 0.1444 0.2901 0.2901 0.4968 0.4968 0.7735 0.7735 0.9553 0.9553 1.0561 1.0561 1.1833 1.1833 1.4006 1.4006 1.6723 1.6723 1.7248 1.7248 2.1482 2.1482 2.1733 2.1733 2.2362 2.2362 4.2251 4.2251 4.2529 4.2529 4.3331 4.3331 4.6631 4.6631 4.8077 4.8077 4.8749 4.8749 5.0008 5.0008 5.0628 5.0628 5.1676 5.1676 5.2259 5.2259 7.7455 7.7455 11.3921 11.3921 11.8111 11.8111 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 0.3468 0.3468 0.0038 0.0038 0.0000 0.0000 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 0.2317 ( 20584 PWs) bands (ev): -39.5514 -39.5514 -39.5513 -39.5513 -15.4652 -15.4651 -15.1778 -15.1770 -14.1825 -14.1813 -14.0747 -14.0740 -14.0134 -14.0127 -13.9596 -13.9585 -13.9551 -13.9542 -13.8150 -13.8149 -3.1160 -3.1159 -3.0850 -3.0838 -1.8361 -1.8353 -1.5623 -1.5602 -1.3944 -1.3934 -1.3408 -1.3394 -1.1758 -1.1747 -0.8489 -0.8474 -0.2536 -0.2531 -0.2221 -0.2198 0.0582 0.0583 0.1328 0.1360 0.1893 0.1900 0.5432 0.5445 0.6865 0.6892 0.8581 0.8636 1.1500 1.1510 1.1873 1.1884 1.3369 1.3381 1.6618 1.6633 1.6726 1.6747 1.8711 1.8719 2.2284 2.2316 2.2551 2.2588 4.2319 4.2397 4.2513 4.2523 4.3286 4.3382 4.5220 4.5245 4.6981 4.7216 4.8251 4.8310 4.8939 4.9246 5.0172 5.0334 5.2492 5.2575 5.2694 5.2767 8.2634 8.2638 10.7017 10.7037 11.9997 12.0047 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 0.9994 0.9966 0.1292 0.0873 0.0009 0.0001 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 0.0000-0.4634 ( 20570 PWs) bands (ev): -39.5514 -39.5514 -39.5514 -39.5514 -15.3122 -15.3122 -15.3116 -15.3116 -14.1665 -14.1665 -14.1652 -14.1652 -13.9736 -13.9736 -13.9726 -13.9726 -13.8783 -13.8783 -13.8775 -13.8775 -3.0809 -3.0809 -3.0801 -3.0801 -1.5819 -1.5819 -1.5801 -1.5801 -1.3778 -1.3778 -1.3764 -1.3764 -1.0076 -1.0076 -1.0070 -1.0070 -0.1556 -0.1556 -0.1537 -0.1537 -0.0551 -0.0551 -0.0525 -0.0525 0.4810 0.4810 0.4813 0.4813 0.6870 0.6870 0.6941 0.6941 1.2021 1.2021 1.2054 1.2054 1.3639 1.3639 1.3664 1.3664 1.7089 1.7089 1.7094 1.7094 2.2592 2.2592 2.2630 2.2630 4.2504 4.2504 4.2527 4.2527 4.3718 4.3718 4.3775 4.3775 4.6147 4.6147 4.6296 4.6296 4.9878 4.9878 5.0100 5.0100 5.2975 5.2975 5.3067 5.3067 9.4107 9.4107 9.4116 9.4116 12.4969 12.4987 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 0.0000 0.0000 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 0.1863-0.1520 ( 20586 PWs) bands (ev): -39.5514 -39.5514 -39.5513 -39.5513 -15.4633 -15.4632 -15.1594 -15.1588 -14.1587 -14.1574 -14.0564 -14.0563 -14.0255 -14.0251 -13.9887 -13.9871 -13.9641 -13.9639 -13.8295 -13.8291 -3.1640 -3.1638 -3.0978 -3.0964 -1.8509 -1.8498 -1.6218 -1.6203 -1.3158 -1.3145 -1.2724 -1.2719 -1.2384 -1.2376 -0.8810 -0.8800 -0.3041 -0.2995 -0.2764 -0.2764 0.0923 0.0972 0.1072 0.1076 0.3292 0.3299 0.5109 0.5135 0.6834 0.6871 0.8576 0.8614 1.0404 1.0430 1.0586 1.0595 1.5004 1.5013 1.6648 1.6660 1.7061 1.7069 2.0195 2.0219 2.2185 2.2213 2.2799 2.2829 4.2201 4.2220 4.2374 4.2381 4.3362 4.3417 4.5360 4.5400 4.7977 4.8107 4.9045 4.9161 4.9955 4.9996 5.0283 5.0304 5.2168 5.2178 5.2461 5.2526 8.2534 8.2544 11.1145 11.1155 11.3567 11.3590 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 0.5264 0.2997 0.0004 0.0002 0.0000 0.0000 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 0.1863 0.0797 ( 20565 PWs) bands (ev): -39.5514 -39.5514 -39.5513 -39.5513 -15.4865 -15.4865 -15.1447 -15.1444 -14.1254 -14.1242 -14.0524 -14.0519 -14.0385 -14.0385 -14.0093 -14.0086 -13.9668 -13.9664 -13.8150 -13.8148 -3.1673 -3.1672 -3.1059 -3.1056 -1.9164 -1.9164 -1.6607 -1.6597 -1.3493 -1.3477 -1.2807 -1.2804 -1.2191 -1.2181 -0.7965 -0.7954 -0.2830 -0.2798 -0.2725 -0.2716 0.0021 0.0043 0.0900 0.0912 0.3342 0.3350 0.5263 0.5273 0.7423 0.7424 0.9612 0.9614 0.9782 0.9783 0.9951 0.9988 1.4776 1.4792 1.6811 1.6818 1.8232 1.8252 2.0635 2.0661 2.1656 2.1667 2.2934 2.2958 4.2073 4.2114 4.2452 4.2524 4.3281 4.3388 4.6197 4.6214 4.8409 4.8673 4.9145 4.9159 5.0203 5.0270 5.0288 5.0572 5.1738 5.1814 5.2195 5.2221 8.1015 8.1019 11.1155 11.1182 11.5568 11.5572 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 0.0444 0.0066 0.0002 0.0002 0.0000 0.0000 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 0.1863-0.6153 ( 20565 PWs) bands (ev): -39.5514 -39.5514 -39.5513 -39.5513 -15.3918 -15.3917 -15.2003 -15.1996 -14.2005 -14.1995 -14.1183 -14.1171 -14.0110 -14.0106 -13.9702 -13.9690 -13.9282 -13.9269 -13.8431 -13.8430 -3.1167 -3.1163 -3.0993 -3.0983 -1.7176 -1.7166 -1.5772 -1.5751 -1.3243 -1.3218 -1.3013 -1.3005 -1.1250 -1.1238 -0.8660 -0.8648 -0.2067 -0.2049 -0.1236 -0.1228 -0.0420 -0.0417 -0.0357 -0.0357 0.2193 0.2221 0.5945 0.5965 0.6654 0.6665 0.8014 0.8022 1.0182 1.0209 1.0553 1.0562 1.4060 1.4099 1.6449 1.6472 1.7319 1.7331 1.7835 1.7843 2.2692 2.2724 2.2900 2.2922 4.2084 4.2167 4.2548 4.2627 4.3014 4.3198 4.4692 4.4754 4.6661 4.6919 4.7395 4.7399 5.0138 5.0295 5.0680 5.0863 5.2506 5.2612 5.2758 5.2787 8.8359 8.8370 10.3814 10.3825 11.7626 11.7669 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 0.9999 0.9996 0.9876 0.9873 0.0000 0.0000 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 0.1863-0.3837 ( 20590 PWs) bands (ev): -39.5514 -39.5514 -39.5514 -39.5514 -15.3366 -15.3363 -15.2482 -15.2476 -14.1955 -14.1942 -14.1506 -14.1497 -13.9892 -13.9884 -13.9757 -13.9750 -13.9028 -13.9016 -13.8713 -13.8707 -3.1191 -3.1187 -3.0857 -3.0842 -1.5842 -1.5815 -1.5416 -1.5390 -1.3821 -1.3819 -1.3065 -1.3058 -1.0279 -1.0276 -0.9964 -0.9949 -0.2595 -0.2576 -0.2358 -0.2354 -0.0020 -0.0013 0.0522 0.0542 0.4194 0.4226 0.4994 0.5029 0.6764 0.6818 0.7190 0.7268 0.9365 0.9378 1.1092 1.1134 1.4769 1.4796 1.5681 1.5706 1.6550 1.6555 1.7458 1.7468 2.2433 2.2465 2.3507 2.3536 4.2065 4.2071 4.2638 4.2697 4.3389 4.3519 4.3662 4.3677 4.6241 4.6363 4.7003 4.7100 5.0429 5.0656 5.0700 5.0792 5.2633 5.2686 5.2897 5.3003 9.1790 9.1794 9.9708 9.9711 12.0507 12.0554 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 0.9993 0.9986 0.0000 0.0000 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 0.3725-0.3040 ( 20567 PWs) bands (ev): -39.5514 -39.5514 -39.5513 -39.5513 -15.3059 -15.3059 -15.2059 -15.2054 -14.2089 -14.2081 -14.1559 -14.1554 -14.0067 -14.0066 -13.9969 -13.9968 -13.9212 -13.9198 -13.8837 -13.8833 -3.1712 -3.1712 -3.1103 -3.1087 -1.6613 -1.6597 -1.6107 -1.6091 -1.2483 -1.2477 -1.1185 -1.1178 -1.0161 -1.0155 -0.9846 -0.9831 -0.3635 -0.3600 -0.3171 -0.3166 0.0459 0.0461 0.0761 0.0786 0.3289 0.3334 0.4100 0.4146 0.7043 0.7129 0.7782 0.7823 0.8800 0.8833 0.9503 0.9524 1.5076 1.5097 1.5163 1.5166 1.8134 1.8135 1.8518 1.8548 2.2782 2.2804 2.4430 2.4453 4.1713 4.1753 4.2191 4.2194 4.2990 4.3101 4.3413 4.3486 4.7072 4.7161 4.7999 4.8056 5.1499 5.1603 5.1936 5.1990 5.2466 5.2508 5.2758 5.2792 9.3941 9.3968 10.6791 10.6819 11.0911 11.0960 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 0.9988 0.9978 0.4855 0.3838 0.0000 0.0000 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 0.3725-0.0723 ( 20593 PWs) bands (ev): -39.5514 -39.5514 -39.5513 -39.5513 -15.3879 -15.3879 -15.1863 -15.1861 -14.1154 -14.1143 -14.0544 -14.0539 -14.0441 -14.0436 -13.9982 -13.9973 -13.9904 -13.9896 -13.8847 -13.8841 -3.2078 -3.2078 -3.1362 -3.1352 -1.8337 -1.8332 -1.7345 -1.7344 -1.2438 -1.2436 -1.1891 -1.1888 -1.0850 -1.0845 -0.9589 -0.9582 -0.2995 -0.2942 -0.2899 -0.2894 -0.0284 -0.0251 0.0582 0.0603 0.4498 0.4526 0.5007 0.5008 0.7234 0.7278 0.8567 0.8619 0.8906 0.8915 0.8998 0.9018 1.5256 1.5271 1.6337 1.6338 1.9037 1.9049 2.1315 2.1361 2.2462 2.2483 2.2746 2.2755 4.1730 4.1801 4.1822 4.1925 4.3621 4.3674 4.5036 4.5103 4.9169 4.9253 4.9572 4.9690 5.0357 5.0500 5.1452 5.1697 5.2175 5.2184 5.2278 5.2407 8.8049 8.8063 10.4905 10.4916 11.5150 11.5162 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 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 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 0.3725-0.7673 ( 20587 PWs) bands (ev): -39.5514 -39.5514 -39.5513 -39.5513 -15.3753 -15.3752 -15.1798 -15.1794 -14.1558 -14.1551 -14.0816 -14.0810 -14.0454 -14.0451 -13.9960 -13.9952 -13.9613 -13.9605 -13.8725 -13.8719 -3.1831 -3.1828 -3.1415 -3.1410 -1.7998 -1.7995 -1.7280 -1.7267 -1.2682 -1.2669 -1.1383 -1.1373 -1.0934 -1.0928 -0.8914 -0.8903 -0.2484 -0.2461 -0.2202 -0.2193 -0.0582 -0.0549 -0.0500 -0.0486 0.3080 0.3124 0.5874 0.5880 0.6679 0.6679 0.7597 0.7638 0.9428 0.9430 0.9940 0.9957 1.4628 1.4643 1.6283 1.6289 1.9604 1.9619 2.0020 2.0033 2.2143 2.2153 2.3480 2.3491 4.1516 4.1628 4.2048 4.2151 4.3201 4.3375 4.5038 4.5107 4.8301 4.8582 4.9434 4.9528 5.0688 5.0708 5.1266 5.1354 5.2297 5.2431 5.2519 5.2582 8.9609 8.9629 10.5703 10.5742 11.3587 11.3595 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 0.0933 0.0129 0.0000 0.0000 0.0000 0.0000 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 0.3725-0.5357 ( 20584 PWs) bands (ev): -39.5514 -39.5514 -39.5514 -39.5514 -15.2839 -15.2838 -15.2077 -15.2073 -14.2252 -14.2246 -14.1874 -14.1864 -14.0134 -14.0132 -13.9880 -13.9871 -13.9059 -13.9051 -13.8802 -13.8801 -3.1386 -3.1378 -3.1239 -3.1234 -1.6187 -1.6168 -1.6127 -1.6116 -1.2016 -1.2004 -1.1390 -1.1383 -1.0531 -1.0520 -0.8740 -0.8739 -0.3017 -0.3010 -0.2759 -0.2745 -0.0455 -0.0433 -0.0001 -0.0001 0.2368 0.2416 0.5150 0.5172 0.6416 0.6458 0.7470 0.7514 0.9090 0.9112 1.0061 1.0078 1.3445 1.3480 1.5305 1.5309 1.8191 1.8193 1.8587 1.8605 2.2922 2.2936 2.4367 2.4368 4.1587 4.1699 4.2234 4.2272 4.2678 4.2799 4.3577 4.3669 4.6856 4.6871 4.7155 4.7264 5.1880 5.1946 5.2112 5.2141 5.2471 5.2523 5.2687 5.2774 9.7365 9.7397 10.3489 10.3501 11.2555 11.2605 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 0.9998 0.9997 0.9979 0.9953 0.0000 0.0000 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 = 0.0000-0.5588 0.4560 ( 20572 PWs) bands (ev): -39.5514 -39.5514 -39.5514 -39.5514 -15.2278 -15.2278 -15.2073 -15.2073 -14.2396 -14.2396 -14.2284 -14.2284 -14.0134 -14.0134 -13.9951 -13.9951 -13.8977 -13.8977 -13.8942 -13.8942 -3.1600 -3.1600 -3.1209 -3.1209 -1.6412 -1.6412 -1.6043 -1.6043 -1.1175 -1.1175 -1.0670 -1.0670 -0.9430 -0.9430 -0.8603 -0.8603 -0.4260 -0.4260 -0.3843 -0.3843 -0.0071 -0.0071 0.0229 0.0229 0.3116 0.3116 0.4123 0.4123 0.5191 0.5191 0.7816 0.7816 0.9404 0.9404 1.0121 1.0121 1.3049 1.3049 1.4452 1.4452 1.8433 1.8433 1.9158 1.9158 2.2990 2.2990 2.5245 2.5245 4.1476 4.1476 4.1949 4.1949 4.2577 4.2577 4.2926 4.2926 4.6719 4.6719 4.7419 4.7419 5.2018 5.2018 5.2352 5.2352 5.3099 5.3099 5.3299 5.3299 10.5746 10.5746 10.6488 10.6488 10.8268 10.8275 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 0.9999 0.9999 0.9853 0.9853 0.0000 0.0000 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 = 0.0000-0.5588 0.6876 ( 20573 PWs) bands (ev): -39.5514 -39.5514 -39.5514 -39.5514 -15.2548 -15.2545 -15.2412 -15.2410 -14.1670 -14.1669 -14.1618 -14.1618 -14.0245 -14.0242 -14.0105 -14.0100 -13.9152 -13.9148 -13.9121 -13.9108 -3.1787 -3.1783 -3.1518 -3.1509 -1.7366 -1.7362 -1.7134 -1.7132 -1.1350 -1.1345 -1.0799 -1.0797 -0.9894 -0.9892 -0.9733 -0.9727 -0.3117 -0.3076 -0.2945 -0.2937 -0.0886 -0.0877 0.0367 0.0422 0.2469 0.2494 0.4720 0.4761 0.6891 0.6936 0.7571 0.7590 0.9483 0.9509 0.9573 0.9586 1.4804 1.4804 1.5037 1.5040 1.9187 1.9189 1.9654 1.9674 2.3347 2.3355 2.3878 2.3904 4.1291 4.1440 4.1770 4.1835 4.3229 4.3340 4.3697 4.3774 4.8095 4.8150 4.8570 4.8603 5.1148 5.1183 5.1894 5.1941 5.3011 5.3027 5.3158 5.3215 9.9502 9.9546 10.0106 10.0145 11.4686 11.4695 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 0.3187 0.2371 0.0140 0.0110 0.0000 0.0000 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 = 0.0000-0.5588-0.0074 ( 20568 PWs) bands (ev): -39.5514 -39.5514 -39.5514 -39.5514 -15.2758 -15.2758 -15.2758 -15.2758 -14.0626 -14.0626 -14.0624 -14.0624 -14.0456 -14.0456 -14.0454 -14.0454 -13.9502 -13.9502 -13.9497 -13.9497 -3.1903 -3.1903 -3.1899 -3.1899 -1.8148 -1.8148 -1.8146 -1.8146 -1.1224 -1.1224 -1.1221 -1.1221 -1.0405 -1.0405 -1.0403 -1.0403 -0.2704 -0.2704 -0.2683 -0.2683 -0.0617 -0.0617 -0.0598 -0.0598 0.4999 0.4999 0.5046 0.5046 0.7679 0.7679 0.7682 0.7682 0.8678 0.8678 0.8696 0.8696 1.5740 1.5740 1.5753 1.5753 2.0718 2.0718 2.0755 2.0755 2.2758 2.2758 2.2767 2.2767 4.1379 4.1379 4.1501 4.1501 4.4308 4.4308 4.4408 4.4408 4.9645 4.9645 4.9830 4.9830 5.0863 5.0863 5.1083 5.1083 5.2832 5.2832 5.2838 5.2838 9.6350 9.6350 9.6354 9.6354 11.6647 11.6648 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 20584 PWs) bands (ev): -39.5515 -39.5515 -39.5513 -39.5513 -15.5088 -15.5088 -15.1522 -15.1522 -14.0992 -14.0981 -14.0776 -14.0769 -14.0414 -14.0403 -14.0214 -14.0190 -13.9431 -13.9415 -13.7880 -13.7879 -3.1876 -3.1875 -3.0691 -3.0684 -1.9082 -1.9075 -1.5854 -1.5843 -1.4519 -1.4496 -1.3479 -1.3451 -1.1716 -1.1693 -0.7533 -0.7523 -0.2818 -0.2793 -0.2461 -0.2450 0.0468 0.0502 0.1204 0.1227 0.2352 0.2369 0.4381 0.4407 0.6784 0.6813 0.8653 0.8688 1.0155 1.0203 1.2795 1.2824 1.4317 1.4324 1.5949 1.5974 1.7949 1.7983 2.1679 2.1704 2.1979 2.2012 2.2208 2.2215 4.2083 4.2125 4.2273 4.2351 4.3354 4.3413 4.6490 4.6515 4.7564 4.7627 4.8664 4.8751 5.0145 5.0175 5.0440 5.0641 5.1385 5.1705 5.2439 5.2600 8.2567 8.2573 10.7580 10.7628 11.5760 11.5778 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 0.9586 0.9358 0.0071 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2317 ( 20593 PWs) bands (ev): -39.5514 -39.5514 -39.5513 -39.5513 -15.4469 -15.4467 -15.1863 -15.1856 -14.1928 -14.1915 -14.1063 -14.1056 -14.0020 -14.0003 -13.9587 -13.9570 -13.9409 -13.9393 -13.8155 -13.8154 -3.1426 -3.1423 -3.0634 -3.0620 -1.7820 -1.7810 -1.5455 -1.5425 -1.4299 -1.4286 -1.2366 -1.2337 -1.2111 -1.2093 -0.8302 -0.8289 -0.2333 -0.2314 -0.1978 -0.1951 0.0480 0.0488 0.1555 0.1564 0.2132 0.2158 0.3502 0.3543 0.6634 0.6645 0.8385 0.8425 1.0326 1.0358 1.2159 1.2213 1.3550 1.3577 1.5852 1.5883 1.7163 1.7172 1.8993 1.9019 2.2636 2.2663 2.3011 2.3056 4.2197 4.2310 4.2393 4.2438 4.3265 4.3368 4.5008 4.5049 4.7049 4.7286 4.8328 4.8409 4.8709 4.9056 5.0247 5.0398 5.2106 5.2162 5.3314 5.3412 8.6991 8.6996 10.8297 10.8333 11.1445 11.1485 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 0.9990 0.9944 0.0777 0.0443 0.0051 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.4634 ( 20582 PWs) bands (ev): -39.5514 -39.5514 -39.5514 -39.5514 -15.3038 -15.3038 -15.3032 -15.3032 -14.1918 -14.1918 -14.1905 -14.1905 -13.9606 -13.9606 -13.9591 -13.9591 -13.8774 -13.8774 -13.8763 -13.8763 -3.0778 -3.0778 -3.0769 -3.0769 -1.5665 -1.5665 -1.5639 -1.5639 -1.3441 -1.3441 -1.3421 -1.3421 -0.9972 -0.9972 -0.9960 -0.9960 -0.1802 -0.1802 -0.1784 -0.1784 -0.0032 -0.0032 -0.0005 -0.0005 0.4756 0.4756 0.4802 0.4802 0.6004 0.6004 0.6085 0.6085 1.1087 1.1087 1.1124 1.1124 1.3416 1.3416 1.3500 1.3500 1.7445 1.7445 1.7458 1.7458 2.3195 2.3195 2.3244 2.3244 4.2438 4.2438 4.2504 4.2504 4.3602 4.3602 4.3683 4.3683 4.6299 4.6299 4.6432 4.6432 4.9782 4.9782 5.0013 5.0013 5.3207 5.3207 5.3308 5.3308 9.7090 9.7090 9.7108 9.7108 11.8379 11.8426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1863-0.1520 ( 20581 PWs) bands (ev): -39.5514 -39.5514 -39.5513 -39.5513 -15.4442 -15.4441 -15.1721 -15.1715 -14.1560 -14.1547 -14.0806 -14.0805 -14.0241 -14.0225 -13.9891 -13.9871 -13.9570 -13.9555 -13.8286 -13.8284 -3.1885 -3.1881 -3.0829 -3.0815 -1.7925 -1.7915 -1.6192 -1.6172 -1.3299 -1.3271 -1.2737 -1.2687 -1.2039 -1.2033 -0.8692 -0.8679 -0.2656 -0.2616 -0.2518 -0.2499 0.0715 0.0749 0.1301 0.1334 0.2934 0.2962 0.3897 0.3919 0.6677 0.6686 0.8432 0.8488 0.9611 0.9679 1.1983 1.1999 1.4799 1.4812 1.6062 1.6086 1.6981 1.7005 2.0225 2.0268 2.2208 2.2234 2.3082 2.3119 4.2007 4.2110 4.2207 4.2270 4.3494 4.3546 4.5241 4.5267 4.7960 4.8087 4.8959 4.9102 4.9747 4.9843 5.0572 5.0608 5.1668 5.1732 5.2917 5.3046 8.6868 8.6878 10.8660 10.8689 11.1660 11.1685 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 0.5564 0.3307 0.0008 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1863 0.0797 ( 20589 PWs) bands (ev): -39.5514 -39.5514 -39.5513 -39.5513 -15.4678 -15.4678 -15.1580 -15.1577 -14.1244 -14.1231 -14.0715 -14.0709 -14.0357 -14.0344 -14.0153 -14.0135 -13.9573 -13.9558 -13.8153 -13.8149 -3.2013 -3.2011 -3.0875 -3.0867 -1.8516 -1.8509 -1.6344 -1.6333 -1.3483 -1.3446 -1.3100 -1.3062 -1.1989 -1.1967 -0.8026 -0.8016 -0.2545 -0.2531 -0.2054 -0.2042 0.0140 0.0163 0.0707 0.0724 0.2880 0.2898 0.4415 0.4420 0.6822 0.6853 0.8231 0.8240 1.0078 1.0112 1.1354 1.1386 1.4923 1.4946 1.6470 1.6486 1.7980 1.8000 2.0985 2.1017 2.1685 2.1694 2.2850 2.2875 4.1901 4.1945 4.2294 4.2348 4.3333 4.3413 4.6125 4.6153 4.8365 4.8575 4.8874 4.8965 5.0199 5.0315 5.0529 5.0737 5.1408 5.1584 5.2411 5.2544 8.5578 8.5588 10.7170 10.7197 11.4396 11.4408 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 0.0603 0.0135 0.0015 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1863-0.6153 ( 20581 PWs) bands (ev): -39.5514 -39.5514 -39.5514 -39.5514 -15.3789 -15.3788 -15.2004 -15.1997 -14.2126 -14.2116 -14.1405 -14.1393 -14.0064 -14.0056 -13.9594 -13.9582 -13.9259 -13.9242 -13.8448 -13.8445 -3.1343 -3.1341 -3.0847 -3.0835 -1.6735 -1.6715 -1.5419 -1.5401 -1.3428 -1.3390 -1.2618 -1.2581 -1.1534 -1.1523 -0.8518 -0.8506 -0.1949 -0.1926 -0.1250 -0.1228 -0.0206 -0.0172 0.0146 0.0186 0.2175 0.2218 0.4207 0.4237 0.6483 0.6518 0.8316 0.8345 0.9383 0.9403 1.1266 1.1289 1.3369 1.3438 1.6067 1.6099 1.7042 1.7057 1.8362 1.8388 2.2676 2.2720 2.3360 2.3374 4.1967 4.2068 4.2456 4.2522 4.3034 4.3179 4.4645 4.4698 4.6686 4.6940 4.7476 4.7510 5.0007 5.0177 5.0763 5.0971 5.2427 5.2492 5.3172 5.3240 9.2045 9.2052 10.5522 10.5549 11.2967 11.2992 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 0.9999 0.9996 0.9779 0.9717 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1863-0.3837 ( 20572 PWs) bands (ev): -39.5514 -39.5514 -39.5514 -39.5514 -15.3232 -15.3229 -15.2476 -15.2470 -14.2069 -14.2058 -14.1715 -14.1709 -13.9874 -13.9865 -13.9649 -13.9641 -13.9023 -13.9009 -13.8711 -13.8703 -3.1198 -3.1193 -3.0822 -3.0807 -1.5616 -1.5596 -1.5304 -1.5274 -1.3465 -1.3439 -1.3093 -1.3086 -1.0178 -1.0172 -0.9756 -0.9746 -0.2692 -0.2675 -0.2237 -0.2219 0.0115 0.0129 0.1046 0.1057 0.3428 0.3456 0.5090 0.5166 0.6057 0.6087 0.6715 0.6765 0.9667 0.9746 1.1011 1.1054 1.3823 1.3863 1.5139 1.5160 1.6683 1.6715 1.7710 1.7773 2.2609 2.2653 2.3946 2.3981 4.1970 4.2046 4.2543 4.2629 4.3409 4.3517 4.3660 4.3696 4.6308 4.6426 4.7049 4.7128 5.0271 5.0503 5.0766 5.0840 5.2685 5.2748 5.3282 5.3394 9.5008 9.5012 10.2035 10.2045 11.5616 11.5644 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 0.9990 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3725-0.3040 ( 20567 PWs) bands (ev): -39.5514 -39.5514 -39.5513 -39.5513 -15.2926 -15.2924 -15.2100 -15.2095 -14.2011 -14.2002 -14.1619 -14.1615 -14.0178 -14.0177 -13.9983 -13.9978 -13.9245 -13.9230 -13.8844 -13.8839 -3.1719 -3.1719 -3.1120 -3.1104 -1.6418 -1.6408 -1.6016 -1.6007 -1.2463 -1.2450 -1.1480 -1.1455 -1.0025 -1.0003 -0.9750 -0.9736 -0.3458 -0.3430 -0.2857 -0.2841 0.0246 0.0258 0.1302 0.1313 0.2819 0.2849 0.4057 0.4106 0.6675 0.6702 0.7794 0.7822 0.9252 0.9303 1.0526 1.0570 1.4462 1.4518 1.5023 1.5111 1.7391 1.7430 1.8392 1.8468 2.2410 2.2442 2.4260 2.4291 4.1585 4.1670 4.2084 4.2125 4.3214 4.3362 4.3465 4.3580 4.7039 4.7130 4.7939 4.8028 5.1647 5.1735 5.1988 5.2097 5.2190 5.2285 5.3065 5.3157 9.6967 9.6992 10.8125 10.8147 11.1060 11.1086 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 0.9991 0.9982 0.5943 0.4328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3725-0.0723 ( 20570 PWs) bands (ev): -39.5514 -39.5514 -39.5513 -39.5513 -15.3731 -15.3731 -15.1935 -15.1932 -14.1063 -14.1052 -14.0641 -14.0631 -14.0446 -14.0442 -14.0077 -14.0049 -13.9970 -13.9943 -13.8816 -13.8811 -3.2233 -3.2232 -3.1335 -3.1325 -1.7886 -1.7882 -1.7179 -1.7169 -1.2793 -1.2789 -1.1710 -1.1689 -1.1069 -1.1059 -0.9807 -0.9798 -0.2540 -0.2525 -0.2271 -0.2230 0.0097 0.0135 0.0573 0.0603 0.3240 0.3267 0.4741 0.4758 0.6854 0.6879 0.8715 0.8772 0.9036 0.9110 1.0405 1.0417 1.5483 1.5525 1.6337 1.6355 1.8181 1.8208 2.1251 2.1283 2.1808 2.1834 2.2690 2.2711 4.1579 4.1645 4.1721 4.1796 4.3827 4.3838 4.5053 4.5064 4.9112 4.9261 4.9587 4.9801 5.0598 5.0704 5.1239 5.1541 5.1880 5.2034 5.2452 5.2463 9.1666 9.1694 10.4953 10.4968 11.3947 11.3967 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 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3725-0.7673 ( 20597 PWs) bands (ev): -39.5514 -39.5514 -39.5513 -39.5513 -15.3638 -15.3637 -15.1823 -15.1820 -14.1528 -14.1520 -14.0932 -14.0924 -14.0501 -14.0496 -13.9935 -13.9924 -13.9622 -13.9611 -13.8748 -13.8741 -3.2023 -3.2019 -3.1342 -3.1335 -1.7614 -1.7609 -1.6968 -1.6957 -1.2602 -1.2584 -1.1717 -1.1703 -1.1204 -1.1195 -0.9123 -0.9109 -0.1944 -0.1910 -0.1667 -0.1652 -0.0588 -0.0572 -0.0071 -0.0032 0.2843 0.2894 0.4204 0.4225 0.7414 0.7460 0.7864 0.7902 0.8956 0.8986 1.0921 1.0953 1.4906 1.4930 1.6209 1.6234 1.8507 1.8515 2.0267 2.0284 2.1982 2.2011 2.3001 2.3015 4.1373 4.1476 4.1982 4.2050 4.3290 4.3389 4.5148 4.5183 4.8187 4.8452 4.9435 4.9551 5.0776 5.0831 5.1518 5.1701 5.2126 5.2176 5.2464 5.2610 9.3136 9.3168 10.5919 10.5942 11.2961 11.2983 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 0.1911 0.0326 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3725-0.5357 ( 20555 PWs) bands (ev): -39.5514 -39.5514 -39.5514 -39.5514 -15.2800 -15.2799 -15.2004 -15.2000 -14.2300 -14.2294 -14.1849 -14.1839 -14.0218 -14.0214 -13.9871 -13.9861 -13.9083 -13.9069 -13.8850 -13.8840 -3.1387 -3.1378 -3.1256 -3.1247 -1.6242 -1.6225 -1.5655 -1.5650 -1.2144 -1.2139 -1.1365 -1.1323 -1.0663 -1.0627 -0.8696 -0.8679 -0.3161 -0.3134 -0.2568 -0.2543 -0.0235 -0.0205 0.0607 0.0626 0.2138 0.2187 0.4948 0.4987 0.6143 0.6175 0.7744 0.7791 0.8887 0.8948 1.1051 1.1103 1.3170 1.3216 1.4949 1.4982 1.7118 1.7137 1.8928 1.8961 2.2449 2.2479 2.4159 2.4173 4.1494 4.1604 4.2088 4.2143 4.2827 4.2915 4.3776 4.3854 4.6833 4.6906 4.7080 4.7174 5.1935 5.1943 5.2173 5.2258 5.2596 5.2713 5.2838 5.2940 10.0130 10.0160 10.5286 10.5301 11.2952 11.2976 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 0.9998 0.9997 0.9988 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5588 0.4560 ( 20538 PWs) bands (ev): -39.5514 -39.5514 -39.5514 -39.5514 -15.2307 -15.2303 -15.1961 -15.1957 -14.2412 -14.2409 -14.2118 -14.2114 -14.0240 -14.0231 -14.0034 -14.0029 -13.9071 -13.9039 -13.8987 -13.8957 -3.1551 -3.1546 -3.1267 -3.1263 -1.6421 -1.6407 -1.5951 -1.5941 -1.1241 -1.1230 -1.0559 -1.0530 -0.9797 -0.9760 -0.8609 -0.8583 -0.4097 -0.4057 -0.3798 -0.3765 0.0045 0.0087 0.0483 0.0522 0.3044 0.3062 0.4444 0.4487 0.5570 0.5608 0.7769 0.7804 0.9772 0.9789 1.1052 1.1097 1.2596 1.2627 1.4005 1.4077 1.7471 1.7497 1.9202 1.9228 2.2287 2.2305 2.4670 2.4688 4.1323 4.1422 4.1805 4.1837 4.2735 4.2742 4.3253 4.3266 4.6707 4.6736 4.7284 4.7321 5.2179 5.2246 5.2410 5.2444 5.3009 5.3178 5.3368 5.3480 10.7209 10.7245 10.8581 10.8623 10.9756 10.9792 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 0.9999 0.9999 0.9945 0.9928 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5588 0.6876 ( 20589 PWs) bands (ev): -39.5514 -39.5514 -39.5514 -39.5514 -15.2548 -15.2544 -15.2320 -15.2317 -14.1678 -14.1673 -14.1503 -14.1497 -14.0355 -14.0347 -14.0177 -14.0168 -13.9226 -13.9200 -13.9138 -13.9114 -3.1783 -3.1777 -3.1590 -3.1580 -1.7184 -1.7173 -1.6926 -1.6922 -1.1520 -1.1503 -1.1182 -1.1171 -1.0408 -1.0391 -0.9439 -0.9421 -0.2938 -0.2919 -0.2427 -0.2400 -0.0498 -0.0471 0.0778 0.0828 0.2137 0.2163 0.4300 0.4338 0.6960 0.6996 0.8191 0.8218 0.9384 0.9398 1.0435 1.0471 1.4773 1.4813 1.4953 1.5020 1.8528 1.8547 1.9386 1.9410 2.2650 2.2661 2.3384 2.3426 4.1201 4.1334 4.1727 4.1764 4.3313 4.3346 4.3984 4.4023 4.8009 4.8089 4.8474 4.8521 5.1410 5.1491 5.1961 5.2136 5.2801 5.2904 5.3159 5.3210 10.1836 10.1887 10.2563 10.2617 11.4210 11.4244 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 0.4678 0.3271 0.0281 0.0200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5588-0.0074 ( 20588 PWs) bands (ev): -39.5514 -39.5514 -39.5514 -39.5514 -15.2709 -15.2709 -15.2709 -15.2709 -14.0656 -14.0656 -14.0648 -14.0648 -14.0480 -14.0480 -14.0468 -14.0468 -13.9528 -13.9528 -13.9521 -13.9521 -3.1968 -3.1968 -3.1964 -3.1964 -1.7854 -1.7854 -1.7849 -1.7849 -1.1591 -1.1591 -1.1586 -1.1586 -1.0608 -1.0608 -1.0602 -1.0602 -0.1956 -0.1956 -0.1937 -0.1937 -0.0339 -0.0339 -0.0306 -0.0306 0.3945 0.3945 0.3991 0.3991 0.8091 0.8091 0.8126 0.8126 0.9373 0.9373 0.9408 0.9408 1.5879 1.5879 1.5900 1.5900 2.0392 2.0392 2.0432 2.0432 2.2065 2.2065 2.2078 2.2078 4.1296 4.1296 4.1396 4.1396 4.4424 4.4424 4.4488 4.4488 4.9757 4.9757 4.9941 4.9941 5.0806 5.0806 5.1054 5.1054 5.2693 5.2693 5.2754 5.2754 9.8864 9.8864 9.8893 9.8893 11.5303 11.5311 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20558 PWs) bands (ev): -39.5514 -39.5514 -39.5513 -39.5513 -15.4849 -15.4849 -15.1729 -15.1729 -14.0966 -14.0966 -14.0856 -14.0856 -14.0535 -14.0535 -14.0141 -14.0141 -13.9365 -13.9365 -13.7887 -13.7887 -3.2237 -3.2237 -3.0468 -3.0468 -1.8278 -1.8278 -1.5484 -1.5484 -1.4965 -1.4965 -1.3405 -1.3405 -1.1318 -1.1318 -0.7498 -0.7498 -0.1949 -0.1949 -0.1594 -0.1594 -0.0266 -0.0266 0.1092 0.1092 0.1260 0.1260 0.4032 0.4032 0.6281 0.6281 0.8463 0.8463 0.9000 0.9000 1.2990 1.2990 1.5158 1.5158 1.5431 1.5431 1.8798 1.8798 2.1462 2.1462 2.1756 2.1756 2.2680 2.2680 4.1937 4.1937 4.2068 4.2068 4.3436 4.3436 4.6389 4.6389 4.7188 4.7188 4.8647 4.8647 5.0259 5.0259 5.1054 5.1054 5.1407 5.1407 5.2374 5.2374 9.3479 9.3479 9.5662 9.5662 11.6390 11.6390 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 0.9973 0.9973 0.0080 0.0080 0.0000 0.0000 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 0.2317 ( 20614 PWs) bands (ev): -39.5514 -39.5514 -39.5514 -39.5514 -15.4263 -15.4262 -15.1971 -15.1964 -14.2001 -14.1987 -14.1345 -14.1337 -13.9932 -13.9931 -13.9516 -13.9491 -13.9349 -13.9339 -13.8161 -13.8158 -3.1648 -3.1645 -3.0457 -3.0443 -1.7203 -1.7197 -1.5179 -1.5158 -1.4528 -1.4526 -1.2618 -1.2614 -1.1337 -1.1324 -0.8078 -0.8067 -0.2112 -0.2095 -0.1302 -0.1271 0.0447 0.0453 0.1096 0.1101 0.1754 0.1777 0.2514 0.2547 0.6339 0.6344 0.8382 0.8413 0.9274 0.9302 1.1870 1.1888 1.3784 1.3842 1.5170 1.5197 1.7907 1.7912 1.9050 1.9070 2.3003 2.3009 2.3370 2.3417 4.2102 4.2219 4.2292 4.2335 4.3255 4.3350 4.4795 4.4846 4.7068 4.7301 4.8328 4.8363 4.8699 4.9035 5.0281 5.0435 5.2170 5.2213 5.3485 5.3628 9.7328 9.7337 9.8779 9.8781 11.2578 11.2648 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 0.9989 0.9938 0.0775 0.0610 0.0055 0.0005 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 0.0000-0.4634 ( 20600 PWs) bands (ev): -39.5514 -39.5514 -39.5514 -39.5514 -15.2952 -15.2952 -15.2946 -15.2946 -14.2148 -14.2148 -14.2136 -14.2136 -13.9491 -13.9491 -13.9481 -13.9481 -13.8765 -13.8765 -13.8757 -13.8757 -3.0749 -3.0749 -3.0740 -3.0740 -1.5440 -1.5440 -1.5427 -1.5427 -1.3282 -1.3282 -1.3271 -1.3271 -0.9597 -0.9597 -0.9596 -0.9596 -0.2084 -0.2084 -0.2072 -0.2072 0.0583 0.0583 0.0608 0.0608 0.3543 0.3543 0.3597 0.3597 0.6548 0.6548 0.6557 0.6557 0.9837 0.9837 0.9851 0.9851 1.3267 1.3267 1.3345 1.3345 1.7808 1.7808 1.7811 1.7811 2.3728 2.3728 2.3763 2.3763 4.2412 4.2412 4.2486 4.2486 4.3491 4.3491 4.3583 4.3583 4.6408 4.6408 4.6512 4.6512 4.9685 4.9685 4.9923 4.9923 5.3456 5.3456 5.3554 5.3554 10.4711 10.4712 10.4728 10.4728 10.7156 10.7157 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 0.0000 0.0000 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 0.1863-0.1520 ( 20582 PWs) bands (ev): -39.5514 -39.5514 -39.5513 -39.5513 -15.4224 -15.4223 -15.1875 -15.1870 -14.1495 -14.1479 -14.1073 -14.1069 -14.0196 -14.0195 -13.9854 -13.9832 -13.9557 -13.9555 -13.8278 -13.8277 -3.2113 -3.2109 -3.0697 -3.0683 -1.7171 -1.7163 -1.6153 -1.6141 -1.3391 -1.3383 -1.3255 -1.3255 -1.1304 -1.1302 -0.8561 -0.8561 -0.2419 -0.2404 -0.1778 -0.1743 0.0275 0.0292 0.1605 0.1621 0.1958 0.2011 0.3499 0.3508 0.6225 0.6228 0.8498 0.8535 0.9342 0.9385 1.1912 1.1957 1.4977 1.5009 1.5549 1.5570 1.7664 1.7666 1.9681 1.9697 2.2415 2.2416 2.3244 2.3292 4.1899 4.1920 4.2092 4.2107 4.3619 4.3677 4.5124 4.5129 4.7911 4.8027 4.8887 4.8994 4.9777 4.9954 5.0739 5.0775 5.1511 5.1550 5.3086 5.3257 9.6839 9.6844 9.7926 9.7934 11.4123 11.4189 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 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-13.9165 -3.1759 -3.1754 -3.1689 -3.1680 -1.6840 -1.6838 -1.6827 -1.6822 -1.1870 -1.1856 -1.1493 -1.1485 -1.0429 -1.0415 -0.9513 -0.9503 -0.2407 -0.2395 -0.2270 -0.2243 0.0194 0.0219 0.1561 0.1568 0.1925 0.1942 0.2848 0.2872 0.7573 0.7595 0.8109 0.8119 1.0223 1.0228 1.0893 1.0922 1.4748 1.4777 1.5307 1.5309 1.7612 1.7629 1.8881 1.8903 2.2080 2.2092 2.2850 2.2896 4.1122 4.1233 4.1659 4.1663 4.3372 4.3403 4.4253 4.4259 4.7935 4.8026 4.8412 4.8431 5.1749 5.1761 5.1969 5.2267 5.2760 5.2782 5.3115 5.3198 10.5194 10.5214 10.5432 10.5444 11.4623 11.4632 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 0.6018 0.4370 0.0435 0.0380 0.0000 0.0000 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 =-0.5000-0.5588-0.0074 ( 20604 PWs) bands (ev): -39.5514 -39.5514 -39.5514 -39.5514 -15.2660 -15.2660 -15.2659 -15.2659 -14.0689 -14.0689 -14.0683 -14.0683 -14.0495 -14.0495 -14.0485 -14.0485 -13.9549 -13.9549 -13.9544 -13.9544 -3.2040 -3.2040 -3.2038 -3.2038 -1.7512 -1.7512 -1.7509 -1.7509 -1.1993 -1.1993 -1.1989 -1.1989 -1.0755 -1.0755 -1.0750 -1.0750 -0.1169 -0.1169 -0.1151 -0.1151 0.0475 0.0475 0.0515 0.0515 0.2324 0.2324 0.2353 0.2353 0.8257 0.8257 0.8274 0.8274 1.0307 1.0307 1.0316 1.0316 1.6452 1.6452 1.6453 1.6453 1.9458 1.9458 1.9490 1.9490 2.1556 2.1556 2.1582 2.1582 4.1207 4.1207 4.1278 4.1278 4.4517 4.4517 4.4586 4.4586 4.9897 4.9897 5.0029 5.0029 5.0781 5.0781 5.1034 5.1034 5.2638 5.2638 5.2639 5.2639 10.1924 10.1924 10.1931 10.1931 11.3865 11.3867 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.7991 ev ! total energy = -434.97483830 Ry Harris-Foulkes estimate = -434.97483831 Ry estimated scf accuracy < 9.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -178.97333979 Ry hartree contribution = 137.09000572 Ry xc contribution = -141.22596553 Ry ewald contribution = -251.86500067 Ry smearing contrib. (-TS) = -0.00053804 Ry convergence has been achieved in 17 iterations Writing output data file LiFeSiO4.save init_run : 26.19s CPU 14.03s WALL ( 1 calls) electrons : 742.59s CPU 481.59s WALL ( 1 calls) Called by init_run: wfcinit : 23.97s CPU 12.57s WALL ( 1 calls) potinit : 0.29s CPU 0.28s WALL ( 1 calls) Called by electrons: c_bands : 607.36s CPU 410.14s WALL ( 17 calls) sum_band : 126.04s CPU 66.05s WALL ( 17 calls) v_of_rho : 0.46s CPU 0.24s WALL ( 18 calls) v_h : 0.03s CPU 0.01s WALL ( 18 calls) v_xc : 0.43s CPU 0.23s WALL ( 18 calls) newd : 8.10s CPU 4.55s WALL ( 18 calls) mix_rho : 0.73s CPU 0.43s WALL ( 17 calls) Called by c_bands: init_us_2 : 4.96s CPU 2.60s WALL ( 1470 calls) cegterg : 557.59s CPU 384.19s WALL ( 714 calls) Called by sum_band: sum_band:bec : 13.52s CPU 6.83s WALL ( 714 calls) addusdens : 4.46s CPU 2.90s WALL ( 17 calls) Called by *egterg: h_psi : 394.62s CPU 251.90s WALL ( 2912 calls) s_psi : 38.58s CPU 25.66s WALL ( 2912 calls) g_psi : 1.12s CPU 0.80s WALL ( 2156 calls) cdiaghg : 49.77s CPU 45.64s WALL ( 2870 calls) cegterg:over : 21.59s CPU 21.58s WALL ( 2156 calls) cegterg:upda : 28.28s CPU 21.15s WALL ( 2156 calls) cegterg:last : 6.73s CPU 6.69s WALL ( 714 calls) cdiaghg:chol : 3.00s CPU 2.73s WALL ( 2870 calls) cdiaghg:inve : 1.95s CPU 1.88s WALL ( 2870 calls) cdiaghg:para : 3.50s CPU 3.36s WALL ( 5740 calls) Called by h_psi: h_psi:vloc : 305.50s CPU 193.41s WALL ( 2912 calls) h_psi:vnl : 86.44s CPU 56.85s WALL ( 2912 calls) add_vuspsi : 43.58s CPU 28.56s WALL ( 2912 calls) General routines calbec : 65.86s CPU 40.00s WALL ( 3626 calls) fft : 0.99s CPU 0.52s WALL ( 338 calls) fftw : 348.08s CPU 212.85s WALL ( 851252 calls) Parallel routines fft_scatter : 174.29s CPU 109.97s WALL ( 851590 calls) PWSCF : 13m 2.30s CPU 8m32.90s WALL This run was terminated on: 3:44:18 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=