Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:58:51 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 69 40 12 3190 1401 223 Max 70 41 13 3195 1417 230 Sum 2519 1449 433 114973 50713 8175 bravais-lattice index = 14 lattice parameter (alat) = 9.9389 a.u. unit-cell volume = 1166.6745 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.938897 celldm(2)= 1.000000 celldm(3)= 1.339687 celldm(4)= 0.282000 celldm(5)= 0.282000 celldm(6)= -0.166398 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.166398 0.986059 0.000000 ) a(3) = ( 0.377791 0.446885 1.205126 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.168751 -0.376063 ) b(2) = ( 0.000000 1.014138 -0.376063 ) b(3) = ( 0.000000 0.000000 0.829789 ) 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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) Sb 5.00 121.76000 Sb( 1.00) P 5.00 30.97380 P( 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= 51 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2074472), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4148945), wk = 0.0100000 k( 4) = ( 0.0000000 0.2028277 -0.0752127), wk = 0.0200000 k( 5) = ( 0.0000000 0.2028277 0.1322346), wk = 0.0200000 k( 6) = ( 0.0000000 0.2028277 -0.4901072), wk = 0.0200000 k( 7) = ( 0.0000000 0.2028277 -0.2826599), wk = 0.0200000 k( 8) = ( 0.0000000 0.4056554 -0.1504253), wk = 0.0200000 k( 9) = ( 0.0000000 0.4056554 0.0570219), wk = 0.0200000 k( 10) = ( 0.0000000 0.4056554 -0.5653198), wk = 0.0200000 k( 11) = ( 0.0000000 0.4056554 -0.3578726), wk = 0.0200000 k( 12) = ( 0.2000000 0.0337501 -0.0752127), wk = 0.0200000 k( 13) = ( 0.2000000 0.0337501 0.1322346), wk = 0.0200000 k( 14) = ( 0.2000000 0.0337501 -0.4901072), wk = 0.0200000 k( 15) = ( 0.2000000 0.0337501 -0.2826599), wk = 0.0200000 k( 16) = ( 0.2000000 0.2365778 -0.1504253), wk = 0.0200000 k( 17) = ( 0.2000000 0.2365778 0.0570219), wk = 0.0200000 k( 18) = ( 0.2000000 0.2365778 -0.5653198), wk = 0.0200000 k( 19) = ( 0.2000000 0.2365778 -0.3578726), wk = 0.0200000 k( 20) = ( 0.2000000 0.4394055 -0.2256380), wk = 0.0200000 k( 21) = ( 0.2000000 0.4394055 -0.0181907), wk = 0.0200000 k( 22) = ( 0.2000000 0.4394055 -0.6405325), wk = 0.0200000 k( 23) = ( 0.2000000 0.4394055 -0.4330852), wk = 0.0200000 k( 24) = ( 0.2000000 -0.3719052 0.0752127), wk = 0.0200000 k( 25) = ( 0.2000000 -0.3719052 0.2826599), wk = 0.0200000 k( 26) = ( 0.2000000 -0.3719052 -0.3396818), wk = 0.0200000 k( 27) = ( 0.2000000 -0.3719052 -0.1322346), wk = 0.0200000 k( 28) = ( 0.2000000 -0.1690776 -0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.1690776 0.2074472), wk = 0.0200000 k( 30) = ( 0.2000000 -0.1690776 -0.4148945), wk = 0.0200000 k( 31) = ( 0.2000000 -0.1690776 -0.2074472), wk = 0.0200000 k( 32) = ( 0.4000000 0.0675003 -0.1504253), wk = 0.0200000 k( 33) = ( 0.4000000 0.0675003 0.0570219), wk = 0.0200000 k( 34) = ( 0.4000000 0.0675003 -0.5653198), wk = 0.0200000 k( 35) = ( 0.4000000 0.0675003 -0.3578726), wk = 0.0200000 k( 36) = ( 0.4000000 0.2703280 -0.2256380), wk = 0.0200000 k( 37) = ( 0.4000000 0.2703280 -0.0181907), wk = 0.0200000 k( 38) = ( 0.4000000 0.2703280 -0.6405325), wk = 0.0200000 k( 39) = ( 0.4000000 0.2703280 -0.4330852), wk = 0.0200000 k( 40) = ( 0.4000000 0.4731556 -0.3008507), wk = 0.0200000 k( 41) = ( 0.4000000 0.4731556 -0.0934034), wk = 0.0200000 k( 42) = ( 0.4000000 0.4731556 -0.7157452), wk = 0.0200000 k( 43) = ( 0.4000000 0.4731556 -0.5082979), wk = 0.0200000 k( 44) = ( 0.4000000 -0.3381551 0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.3381551 0.2074472), wk = 0.0200000 k( 46) = ( 0.4000000 -0.3381551 -0.4148945), wk = 0.0200000 k( 47) = ( 0.4000000 -0.3381551 -0.2074472), wk = 0.0200000 k( 48) = ( 0.4000000 -0.1353274 -0.0752127), wk = 0.0200000 k( 49) = ( 0.4000000 -0.1353274 0.1322346), wk = 0.0200000 k( 50) = ( 0.4000000 -0.1353274 -0.4901072), wk = 0.0200000 k( 51) = ( 0.4000000 -0.1353274 -0.2826599), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0200000 k( 12) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0200000 k( 14) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0200000 k( 15) = ( 0.2000000 0.0000000 -0.2500000), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0200000 k( 18) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 19) = ( 0.2000000 0.2000000 -0.2500000), wk = 0.0200000 k( 20) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0200000 k( 22) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0200000 k( 23) = ( 0.2000000 0.4000000 -0.2500000), wk = 0.0200000 k( 24) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0200000 k( 25) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0200000 k( 26) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 27) = ( 0.2000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 28) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0200000 k( 30) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 31) = ( 0.2000000 -0.2000000 -0.2500000), wk = 0.0200000 k( 32) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0200000 k( 33) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0200000 k( 34) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0200000 k( 35) = ( 0.4000000 0.0000000 -0.2500000), wk = 0.0200000 k( 36) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0200000 k( 37) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0200000 k( 38) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0200000 k( 39) = ( 0.4000000 0.2000000 -0.2500000), wk = 0.0200000 k( 40) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0200000 k( 41) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0200000 k( 42) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 k( 43) = ( 0.4000000 0.4000000 -0.2500000), wk = 0.0200000 k( 44) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0200000 k( 46) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 47) = ( 0.4000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 48) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0200000 k( 49) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0200000 k( 50) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 51) = ( 0.4000000 -0.2000000 -0.2500000), wk = 0.0200000 Dense grid: 114973 G-vectors FFT dimensions: ( 60, 60, 80) Smooth grid: 50713 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 362, 96) NL pseudopotentials 0.76 Mb ( 181, 276) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 3195) G-vector shells 0.02 Mb ( 3161) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.12 Mb ( 362, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.81 Mb ( 276, 2, 96) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 79.99850, renormalised to 80.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 7.4 secs per-process dynamical memory: 66.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 27.4 secs total energy = -390.54488369 Ry Harris-Foulkes estimate = -393.34701749 Ry estimated scf accuracy < 3.85079851 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-03, avg # of iterations = 3.1 total cpu time spent up to now is 46.9 secs total energy = -391.57035752 Ry Harris-Foulkes estimate = -393.25152659 Ry estimated scf accuracy < 3.37225131 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-03, avg # of iterations = 1.1 negative rho (up, down): 2.090E-04 0.000E+00 total cpu time spent up to now is 57.9 secs total energy = -391.75263211 Ry Harris-Foulkes estimate = -391.91306203 Ry estimated scf accuracy < 0.39584370 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-04, avg # of iterations = 4.4 negative rho (up, down): 7.001E-03 0.000E+00 total cpu time spent up to now is 82.2 secs total energy = -392.28541988 Ry Harris-Foulkes estimate = -392.36412577 Ry estimated scf accuracy < 0.28880992 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 1.0 negative rho (up, down): 5.368E-02 0.000E+00 total cpu time spent up to now is 93.1 secs total energy = -392.26046619 Ry Harris-Foulkes estimate = -392.29409243 Ry estimated scf accuracy < 0.13078940 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 3.0 negative rho (up, down): 6.064E-03 0.000E+00 total cpu time spent up to now is 109.9 secs total energy = -392.25531621 Ry Harris-Foulkes estimate = -392.31070445 Ry estimated scf accuracy < 0.03062105 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-05, avg # of iterations = 5.2 negative rho (up, down): 6.938E-04 0.000E+00 total cpu time spent up to now is 134.7 secs total energy = -392.27254068 Ry Harris-Foulkes estimate = -392.28703666 Ry estimated scf accuracy < 0.02843097 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-05, avg # of iterations = 2.5 negative rho (up, down): 1.986E-03 0.000E+00 total cpu time spent up to now is 149.1 secs total energy = -392.27838960 Ry Harris-Foulkes estimate = -392.27743977 Ry estimated scf accuracy < 0.00408847 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-06, avg # of iterations = 5.5 negative rho (up, down): 1.534E-04 0.000E+00 total cpu time spent up to now is 172.7 secs total energy = -392.27538984 Ry Harris-Foulkes estimate = -392.28108151 Ry estimated scf accuracy < 0.00329422 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-06, avg # of iterations = 2.6 total cpu time spent up to now is 188.4 secs total energy = -392.27483225 Ry Harris-Foulkes estimate = -392.27757380 Ry estimated scf accuracy < 0.00222118 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-06, avg # of iterations = 3.0 total cpu time spent up to now is 205.2 secs total energy = -392.27638022 Ry Harris-Foulkes estimate = -392.27627782 Ry estimated scf accuracy < 0.00021721 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-07, avg # of iterations = 3.0 total cpu time spent up to now is 220.9 secs total energy = -392.27647264 Ry Harris-Foulkes estimate = -392.27644116 Ry estimated scf accuracy < 0.00016946 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-07, avg # of iterations = 2.0 total cpu time spent up to now is 233.6 secs total energy = -392.27601475 Ry Harris-Foulkes estimate = -392.27649280 Ry estimated scf accuracy < 0.00019831 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-07, avg # of iterations = 3.0 total cpu time spent up to now is 250.3 secs total energy = -392.27599350 Ry Harris-Foulkes estimate = -392.27621427 Ry estimated scf accuracy < 0.00009341 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-07, avg # of iterations = 2.0 total cpu time spent up to now is 265.3 secs total energy = -392.27606840 Ry Harris-Foulkes estimate = -392.27609207 Ry estimated scf accuracy < 0.00002642 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-08, avg # of iterations = 3.0 total cpu time spent up to now is 284.0 secs total energy = -392.27612599 Ry Harris-Foulkes estimate = -392.27614707 Ry estimated scf accuracy < 0.00004339 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-08, avg # of iterations = 2.3 total cpu time spent up to now is 299.3 secs total energy = -392.27601188 Ry Harris-Foulkes estimate = -392.27614996 Ry estimated scf accuracy < 0.00004871 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-08, avg # of iterations = 3.0 total cpu time spent up to now is 316.0 secs total energy = -392.27607979 Ry Harris-Foulkes estimate = -392.27607907 Ry estimated scf accuracy < 0.00002112 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-08, avg # of iterations = 2.3 total cpu time spent up to now is 330.6 secs total energy = -392.27608050 Ry Harris-Foulkes estimate = -392.27609062 Ry estimated scf accuracy < 0.00001910 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-08, avg # of iterations = 2.0 total cpu time spent up to now is 344.6 secs total energy = -392.27610176 Ry Harris-Foulkes estimate = -392.27608749 Ry estimated scf accuracy < 0.00001754 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-08, avg # of iterations = 2.0 total cpu time spent up to now is 358.3 secs total energy = -392.27607302 Ry Harris-Foulkes estimate = -392.27610537 Ry estimated scf accuracy < 0.00002582 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-08, avg # of iterations = 2.0 total cpu time spent up to now is 372.5 secs total energy = -392.27602572 Ry Harris-Foulkes estimate = -392.27608036 Ry estimated scf accuracy < 0.00001548 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-08, avg # of iterations = 2.4 total cpu time spent up to now is 388.0 secs total energy = -392.27605779 Ry Harris-Foulkes estimate = -392.27605562 Ry estimated scf accuracy < 0.00000107 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-09, avg # of iterations = 2.2 total cpu time spent up to now is 403.4 secs total energy = -392.27605759 Ry Harris-Foulkes estimate = -392.27605899 Ry estimated scf accuracy < 0.00000098 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-09, avg # of iterations = 2.0 total cpu time spent up to now is 418.4 secs total energy = -392.27605898 Ry Harris-Foulkes estimate = -392.27605883 Ry estimated scf accuracy < 0.00000087 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 2.0 total cpu time spent up to now is 430.7 secs total energy = -392.27605691 Ry Harris-Foulkes estimate = -392.27605904 Ry estimated scf accuracy < 0.00000089 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 2.0 total cpu time spent up to now is 446.1 secs total energy = -392.27605757 Ry Harris-Foulkes estimate = -392.27605773 Ry estimated scf accuracy < 0.00000025 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-10, avg # of iterations = 2.8 total cpu time spent up to now is 462.3 secs total energy = -392.27605760 Ry Harris-Foulkes estimate = -392.27605822 Ry estimated scf accuracy < 0.00000040 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-10, avg # of iterations = 2.0 total cpu time spent up to now is 477.2 secs total energy = -392.27605779 Ry Harris-Foulkes estimate = -392.27605783 Ry estimated scf accuracy < 0.00000025 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-10, avg # of iterations = 2.0 total cpu time spent up to now is 491.9 secs total energy = -392.27605787 Ry Harris-Foulkes estimate = -392.27605803 Ry estimated scf accuracy < 0.00000032 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-10, avg # of iterations = 2.0 total cpu time spent up to now is 505.4 secs total energy = -392.27605694 Ry Harris-Foulkes estimate = -392.27605792 Ry estimated scf accuracy < 0.00000029 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-10, avg # of iterations = 2.1 total cpu time spent up to now is 520.7 secs total energy = -392.27605755 Ry Harris-Foulkes estimate = -392.27605744 Ry estimated scf accuracy < 0.00000006 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.55E-11, avg # of iterations = 2.0 total cpu time spent up to now is 535.5 secs total energy = -392.27605730 Ry Harris-Foulkes estimate = -392.27605760 Ry estimated scf accuracy < 0.00000011 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.55E-11, avg # of iterations = 2.6 total cpu time spent up to now is 551.5 secs total energy = -392.27605742 Ry Harris-Foulkes estimate = -392.27605745 Ry estimated scf accuracy < 0.00000005 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-11, avg # of iterations = 2.0 total cpu time spent up to now is 565.8 secs total energy = -392.27605744 Ry Harris-Foulkes estimate = -392.27605745 Ry estimated scf accuracy < 0.00000004 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 2.0 total cpu time spent up to now is 577.7 secs total energy = -392.27605742 Ry Harris-Foulkes estimate = -392.27605745 Ry estimated scf accuracy < 0.00000004 Ry iteration # 37 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-11, avg # of iterations = 2.0 total cpu time spent up to now is 592.6 secs total energy = -392.27605744 Ry Harris-Foulkes estimate = -392.27605746 Ry estimated scf accuracy < 0.00000004 Ry iteration # 38 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-11, avg # of iterations = 2.0 total cpu time spent up to now is 605.3 secs total energy = -392.27605734 Ry Harris-Foulkes estimate = -392.27605744 Ry estimated scf accuracy < 0.00000003 Ry iteration # 39 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-11, avg # of iterations = 2.5 total cpu time spent up to now is 621.1 secs total energy = -392.27605741 Ry Harris-Foulkes estimate = -392.27605740 Ry estimated scf accuracy < 0.00000001 Ry iteration # 40 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-11, avg # of iterations = 2.0 total cpu time spent up to now is 635.0 secs total energy = -392.27605737 Ry Harris-Foulkes estimate = -392.27605741 Ry estimated scf accuracy < 0.00000001 Ry iteration # 41 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-11, avg # of iterations = 2.1 total cpu time spent up to now is 650.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6341 PWs) bands (ev): -17.0822 -17.0822 -16.5605 -16.5605 -14.6862 -14.6862 -14.3031 -14.3031 -14.2768 -14.2768 -14.1414 -14.1414 -13.8570 -13.8570 -13.8426 -13.8426 -13.1788 -13.1788 -13.1597 -13.1597 -6.1540 -6.1540 -5.8737 -5.8737 -5.0622 -5.0622 -3.1375 -3.1375 -2.3396 -2.3396 -2.3118 -2.3118 -1.5111 -1.5111 -1.4902 -1.4902 -1.2462 -1.2462 -0.3209 -0.3209 0.2057 0.2057 0.4977 0.4977 0.8439 0.8439 1.1569 1.1569 1.3365 1.3365 1.6702 1.6702 1.6775 1.6775 1.7173 1.7173 2.0052 2.0052 2.2935 2.2935 2.6557 2.6557 2.7671 2.7671 2.9449 2.9449 3.1914 3.1914 3.2253 3.2253 3.3237 3.3237 3.5949 3.5949 3.6020 3.6020 3.6366 3.6366 3.9131 3.9131 7.0071 7.0071 9.6660 9.6660 11.0128 11.0128 11.9692 11.9692 12.1730 12.1730 12.6770 12.6770 13.0086 13.0086 13.4944 13.4944 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 0.0000 0.0000 k = 0.0000 0.0000 0.2074 ( 6336 PWs) bands (ev): -17.0115 -17.0115 -16.6412 -16.6412 -14.6849 -14.6849 -14.3674 -14.3674 -14.2825 -14.2825 -14.2207 -14.2207 -13.8490 -13.8490 -13.8449 -13.8449 -13.0671 -13.0671 -13.0433 -13.0433 -6.4229 -6.4229 -6.1708 -6.1708 -4.5628 -4.5628 -3.2212 -3.2212 -2.3763 -2.3763 -2.3578 -2.3578 -1.3947 -1.3947 -1.2144 -1.2144 -1.1199 -1.1199 -0.3920 -0.3920 0.2061 0.2061 0.3743 0.3743 0.9536 0.9536 1.2061 1.2061 1.2328 1.2328 1.4632 1.4632 1.5451 1.5451 1.8888 1.8888 2.0649 2.0649 2.0759 2.0759 2.6798 2.6798 2.7640 2.7640 3.0246 3.0246 3.1874 3.1874 3.2106 3.2106 3.3105 3.3105 3.4886 3.4886 3.6511 3.6511 3.6766 3.6766 3.8221 3.8221 7.3768 7.3768 9.1240 9.1240 11.2706 11.2706 11.6222 11.6222 12.5497 12.5497 12.8352 12.8352 13.0409 13.0409 13.6944 13.6944 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 0.0000 0.0000 k = 0.0000 0.0000-0.4149 ( 6320 PWs) bands (ev): -16.8318 -16.8318 -16.8318 -16.8318 -14.5817 -14.5817 -14.5817 -14.5817 -14.2561 -14.2561 -14.2560 -14.2560 -13.8464 -13.8464 -13.8463 -13.8463 -12.9511 -12.9511 -12.9511 -12.9511 -6.5183 -6.5183 -6.5182 -6.5182 -3.7729 -3.7729 -3.7729 -3.7729 -2.4077 -2.4077 -2.4076 -2.4076 -1.1272 -1.1272 -1.1272 -1.1272 -0.6251 -0.6251 -0.6250 -0.6250 0.2100 0.2100 0.2100 0.2100 1.0955 1.0955 1.0956 1.0956 1.2925 1.2925 1.2925 1.2925 1.5410 1.5410 1.5410 1.5410 2.0817 2.0817 2.0818 2.0818 2.7576 2.7576 2.7576 2.7576 3.1090 3.1090 3.1090 3.1090 3.2740 3.2740 3.2740 3.2740 3.5815 3.5815 3.5816 3.5816 3.7072 3.7072 3.7072 3.7072 8.1833 8.1833 8.1833 8.1833 11.5314 11.5314 11.5314 11.5314 12.6209 12.6209 12.6209 12.6209 13.6455 13.6455 13.6455 13.6455 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 0.0000 0.0000 k = 0.0000 0.2028-0.0752 ( 6350 PWs) bands (ev): -16.9998 -16.9998 -16.5714 -16.5714 -14.6703 -14.6703 -14.5375 -14.5375 -14.2945 -14.2945 -14.1559 -14.1559 -13.8952 -13.8952 -13.8460 -13.8460 -13.1814 -13.1814 -12.9624 -12.9624 -6.4218 -6.4218 -5.6705 -5.6705 -4.5910 -4.5910 -3.1721 -3.1721 -2.5283 -2.5283 -2.3586 -2.3586 -1.5126 -1.5126 -1.4699 -1.4699 -1.1702 -1.1702 -0.2430 -0.2430 0.2074 0.2074 0.2595 0.2595 0.7527 0.7527 1.1605 1.1605 1.3064 1.3064 1.5039 1.5039 1.6367 1.6367 1.9189 1.9189 2.0462 2.0462 2.2753 2.2753 2.6216 2.6216 2.6815 2.6815 2.9820 2.9820 3.1259 3.1259 3.2042 3.2042 3.3496 3.3496 3.3846 3.3846 3.5962 3.5962 3.6618 3.6618 3.8477 3.8477 7.3260 7.3260 9.6655 9.6655 11.3391 11.3391 11.9586 11.9586 12.3846 12.3846 12.8999 12.8999 13.0699 13.0699 13.3385 13.3385 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 0.0000 0.0000 k = 0.0000 0.2028 0.1322 ( 6344 PWs) bands (ev): -17.0087 -17.0087 -16.5460 -16.5460 -14.7980 -14.7980 -14.4468 -14.4468 -14.2818 -14.2818 -14.1820 -14.1820 -13.8990 -13.8990 -13.8472 -13.8472 -13.0996 -13.0996 -12.9916 -12.9916 -6.1744 -6.1744 -5.8618 -5.8618 -4.8843 -4.8843 -3.0367 -3.0367 -2.5912 -2.5912 -2.3315 -2.3315 -1.5068 -1.5068 -1.3470 -1.3470 -1.0700 -1.0700 -0.2889 -0.2889 0.0806 0.0806 0.4703 0.4703 0.7306 0.7306 1.2346 1.2346 1.3746 1.3746 1.4214 1.4214 1.6872 1.6872 1.8431 1.8431 1.9772 1.9772 2.1256 2.1256 2.4955 2.4955 2.7847 2.7847 2.9937 2.9937 3.1020 3.1020 3.1979 3.1979 3.3553 3.3553 3.4669 3.4669 3.6299 3.6299 3.6831 3.6831 3.8369 3.8369 7.4683 7.4683 9.1887 9.1887 11.3392 11.3392 12.0712 12.0712 12.3640 12.3640 12.8963 12.8963 13.1141 13.1141 13.7058 13.7058 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 0.0000 0.0000 k = 0.0000 0.2028-0.4901 ( 6330 PWs) bands (ev): -16.8947 -16.8947 -16.6715 -16.6715 -14.8704 -14.8704 -14.3998 -14.3998 -14.2916 -14.2916 -14.2231 -14.2231 -13.9496 -13.9496 -13.8464 -13.8464 -12.9978 -12.9978 -12.8680 -12.8680 -6.6515 -6.6515 -5.9389 -5.9389 -4.3362 -4.3362 -3.2158 -3.2158 -2.5822 -2.5822 -2.3703 -2.3703 -1.4390 -1.4390 -1.1749 -1.1749 -0.6199 -0.6199 -0.4772 -0.4772 0.1039 0.1039 0.3381 0.3381 0.8933 0.8933 1.0493 1.0493 1.2762 1.2762 1.4478 1.4478 1.4968 1.4968 1.7113 1.7113 1.9805 1.9805 2.0696 2.0696 2.5045 2.5045 2.9119 2.9119 2.9793 2.9793 3.1193 3.1193 3.2483 3.2483 3.3747 3.3747 3.4158 3.4158 3.5925 3.5925 3.7186 3.7186 3.7626 3.7626 8.1126 8.1126 8.4453 8.4453 11.4932 11.4932 12.0105 12.0105 12.4518 12.4518 12.6821 12.6821 13.5627 13.5627 14.0139 14.0139 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 0.0000 0.0000 k = 0.0000 0.2028-0.2827 ( 6346 PWs) bands (ev): -16.8656 -16.8656 -16.7167 -16.7167 -14.7763 -14.7763 -14.4869 -14.4869 -14.2929 -14.2929 -14.1793 -14.1793 -13.9473 -13.9473 -13.8469 -13.8469 -13.0701 -13.0701 -12.8452 -12.8452 -6.7777 -6.7777 -5.8212 -5.8212 -3.9953 -3.9953 -3.4359 -3.4359 -2.5664 -2.5664 -2.3650 -2.3650 -1.4192 -1.4192 -1.2361 -1.2361 -0.9326 -0.9326 -0.2942 -0.2942 0.0284 0.0284 0.3260 0.3260 0.8541 0.8541 1.1192 1.1192 1.1930 1.1930 1.4333 1.4333 1.4614 1.4614 1.8617 1.8617 2.0351 2.0351 2.1331 2.1331 2.6178 2.6178 2.8675 2.8675 3.0390 3.0390 3.1177 3.1177 3.1934 3.1934 3.3375 3.3375 3.3581 3.3581 3.5891 3.5891 3.6644 3.6644 3.7870 3.7870 7.7063 7.7063 9.1240 9.1240 11.5049 11.5049 11.8783 11.8783 12.6059 12.6059 12.9085 12.9085 13.1243 13.1243 13.5786 13.5786 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 0.0000 0.0000 k = 0.0000 0.4057-0.1504 ( 6355 PWs) bands (ev): -16.8050 -16.8050 -16.6330 -16.6330 -15.0101 -15.0101 -14.3789 -14.3789 -14.2978 -14.2978 -14.1686 -14.1686 -14.1031 -14.1031 -13.8466 -13.8466 -13.1818 -13.1818 -12.7325 -12.7325 -6.6838 -6.6838 -5.1721 -5.1721 -4.2919 -4.2919 -2.8896 -2.8896 -2.7439 -2.7439 -2.3782 -2.3782 -1.9181 -1.9181 -1.4036 -1.4036 -1.0671 -1.0671 -0.1340 -0.1340 -0.1208 -0.1208 0.2515 0.2515 0.7764 0.7764 1.0588 1.0588 1.2834 1.2834 1.3872 1.3872 1.5297 1.5297 1.7980 1.7980 2.1492 2.1492 2.2628 2.2628 2.5746 2.5746 2.7721 2.7721 2.8791 2.8791 3.0571 3.0571 3.2212 3.2212 3.2354 3.2354 3.3507 3.3507 3.4281 3.4281 3.7086 3.7086 3.8702 3.8702 7.8114 7.8114 9.7550 9.7550 11.4253 11.4253 12.0664 12.0664 12.5895 12.5895 12.8927 12.8927 13.4163 13.4163 13.6828 13.6828 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 0.0000 0.0000 k = 0.0000 0.4057 0.0570 ( 6346 PWs) bands (ev): -16.8922 -16.8922 -16.5200 -16.5200 -14.9724 -14.9724 -14.5648 -14.5648 -14.2802 -14.2802 -14.1901 -14.1901 -13.9912 -13.9912 -13.8466 -13.8466 -13.1075 -13.1075 -12.8047 -12.8047 -6.4108 -6.4108 -5.2774 -5.2774 -4.6042 -4.6042 -3.1185 -3.1185 -2.6994 -2.6994 -2.3839 -2.3839 -1.7385 -1.7385 -1.2105 -1.2105 -1.0790 -1.0790 -0.0964 -0.0964 -0.0201 -0.0201 0.1579 0.1579 0.7020 0.7020 1.0868 1.0868 1.3694 1.3694 1.4159 1.4159 1.6077 1.6077 1.8755 1.8755 2.0421 2.0421 2.1763 2.1763 2.4633 2.4633 2.7351 2.7351 2.8145 2.8145 3.0761 3.0761 3.1704 3.1704 3.2697 3.2697 3.4231 3.4231 3.6142 3.6142 3.7169 3.7169 3.8101 3.8101 7.8373 7.8373 9.2940 9.2940 11.5060 11.5060 11.9567 11.9567 12.9066 12.9066 13.1734 13.1734 13.4068 13.4068 13.7465 13.7465 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 0.0000 0.0000 k = 0.0000 0.4057-0.5653 ( 6320 PWs) bands (ev): -16.8789 -16.8789 -16.5192 -16.5192 -15.0341 -15.0341 -14.5616 -14.5616 -14.2678 -14.2678 -14.2102 -14.2102 -13.9954 -13.9954 -13.8476 -13.8476 -13.0166 -13.0166 -12.8064 -12.8064 -6.4553 -6.4553 -5.3310 -5.3310 -4.6453 -4.6453 -3.1383 -3.1383 -2.7063 -2.7063 -2.3584 -2.3584 -1.7891 -1.7891 -1.2259 -1.2259 -0.6776 -0.6776 -0.2333 -0.2333 0.1102 0.1102 0.2690 0.2690 0.5593 0.5593 0.9945 0.9945 1.4031 1.4031 1.4256 1.4256 1.6661 1.6661 1.7637 1.7637 1.9076 1.9076 2.1503 2.1503 2.3555 2.3555 2.7500 2.7500 2.9587 2.9587 3.0540 3.0540 3.1591 3.1591 3.2631 3.2631 3.5461 3.5461 3.5901 3.5901 3.7278 3.7278 3.7710 3.7710 8.0801 8.0801 8.8304 8.8304 11.5048 11.5048 11.9237 11.9237 12.9327 12.9327 13.2520 13.2520 13.5918 13.5918 13.9485 13.9485 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 0.0000 0.0000 k = 0.0000 0.4057-0.3579 ( 6368 PWs) bands (ev): -16.7803 -16.7803 -16.6445 -16.6445 -15.0663 -15.0663 -14.3525 -14.3525 -14.2743 -14.2743 -14.2396 -14.2396 -14.1048 -14.1048 -13.8469 -13.8469 -13.0887 -13.0887 -12.7278 -12.7278 -6.7342 -6.7342 -5.1239 -5.1239 -4.5045 -4.5045 -2.8600 -2.8600 -2.6419 -2.6419 -2.4258 -2.4258 -2.0101 -2.0101 -1.1582 -1.1582 -0.9439 -0.9439 -0.2853 -0.2853 0.1305 0.1305 0.2228 0.2228 0.8064 0.8064 0.8532 0.8532 1.3109 1.3109 1.3991 1.3991 1.5332 1.5332 1.8054 1.8054 2.0005 2.0005 2.1921 2.1921 2.5082 2.5082 2.7240 2.7240 3.0171 3.0171 3.1343 3.1343 3.1595 3.1595 3.2095 3.2095 3.3248 3.3248 3.5631 3.5631 3.7378 3.7378 3.8260 3.8260 7.9752 7.9752 9.2792 9.2792 11.4507 11.4507 12.0442 12.0442 12.8154 12.8154 13.1047 13.1047 13.3758 13.3758 13.8191 13.8191 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 0.0000 0.0000 k = 0.2000 0.0338-0.0752 ( 6350 PWs) bands (ev): -16.9998 -16.9998 -16.5714 -16.5714 -14.6703 -14.6703 -14.5375 -14.5375 -14.2945 -14.2945 -14.1559 -14.1559 -13.8952 -13.8952 -13.8460 -13.8460 -13.1814 -13.1814 -12.9624 -12.9624 -6.4218 -6.4218 -5.6705 -5.6705 -4.5910 -4.5910 -3.1721 -3.1721 -2.5283 -2.5283 -2.3586 -2.3586 -1.5126 -1.5126 -1.4699 -1.4699 -1.1702 -1.1702 -0.2430 -0.2430 0.2074 0.2074 0.2595 0.2595 0.7527 0.7527 1.1605 1.1605 1.3064 1.3064 1.5039 1.5039 1.6367 1.6367 1.9188 1.9188 2.0462 2.0462 2.2753 2.2753 2.6216 2.6216 2.6815 2.6815 2.9820 2.9820 3.1259 3.1259 3.2042 3.2042 3.3496 3.3496 3.3846 3.3846 3.5962 3.5962 3.6618 3.6618 3.8478 3.8478 7.3260 7.3260 9.6655 9.6655 11.3390 11.3390 11.9586 11.9586 12.3846 12.3846 12.9000 12.9000 13.0699 13.0699 13.3385 13.3385 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 0.0000 0.0000 k = 0.2000 0.0338 0.1322 ( 6344 PWs) bands (ev): -17.0087 -17.0087 -16.5460 -16.5460 -14.7979 -14.7979 -14.4468 -14.4468 -14.2818 -14.2818 -14.1820 -14.1820 -13.8990 -13.8990 -13.8472 -13.8472 -13.0996 -13.0996 -12.9916 -12.9916 -6.1745 -6.1745 -5.8618 -5.8618 -4.8844 -4.8844 -3.0367 -3.0367 -2.5911 -2.5911 -2.3316 -2.3316 -1.5068 -1.5068 -1.3470 -1.3470 -1.0700 -1.0700 -0.2889 -0.2889 0.0806 0.0806 0.4703 0.4703 0.7306 0.7306 1.2346 1.2346 1.3746 1.3746 1.4214 1.4214 1.6872 1.6872 1.8431 1.8431 1.9772 1.9772 2.1256 2.1256 2.4955 2.4955 2.7847 2.7847 2.9937 2.9937 3.1020 3.1020 3.1979 3.1979 3.3553 3.3553 3.4669 3.4669 3.6299 3.6299 3.6831 3.6831 3.8369 3.8369 7.4683 7.4683 9.1887 9.1887 11.3392 11.3392 12.0712 12.0712 12.3640 12.3640 12.8963 12.8963 13.1141 13.1141 13.7058 13.7058 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 0.0000 0.0000 k = 0.2000 0.0338-0.4901 ( 6330 PWs) bands (ev): -16.8947 -16.8947 -16.6715 -16.6715 -14.8704 -14.8704 -14.3997 -14.3997 -14.2916 -14.2916 -14.2231 -14.2231 -13.9496 -13.9496 -13.8464 -13.8464 -12.9978 -12.9978 -12.8680 -12.8680 -6.6515 -6.6515 -5.9389 -5.9389 -4.3362 -4.3362 -3.2158 -3.2158 -2.5822 -2.5822 -2.3704 -2.3704 -1.4390 -1.4390 -1.1749 -1.1749 -0.6199 -0.6199 -0.4772 -0.4772 0.1039 0.1039 0.3381 0.3381 0.8933 0.8933 1.0493 1.0493 1.2762 1.2762 1.4478 1.4478 1.4968 1.4968 1.7113 1.7113 1.9805 1.9805 2.0696 2.0696 2.5045 2.5045 2.9119 2.9119 2.9793 2.9793 3.1193 3.1193 3.2482 3.2482 3.3747 3.3747 3.4157 3.4157 3.5925 3.5925 3.7186 3.7186 3.7626 3.7626 8.1126 8.1126 8.4453 8.4453 11.4932 11.4932 12.0105 12.0105 12.4518 12.4518 12.6821 12.6821 13.5627 13.5627 14.0139 14.0139 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 0.0000 0.0000 k = 0.2000 0.0338-0.2827 ( 6346 PWs) bands (ev): -16.8656 -16.8656 -16.7167 -16.7167 -14.7763 -14.7763 -14.4869 -14.4869 -14.2929 -14.2929 -14.1793 -14.1793 -13.9473 -13.9473 -13.8470 -13.8470 -13.0701 -13.0701 -12.8452 -12.8452 -6.7777 -6.7777 -5.8212 -5.8212 -3.9953 -3.9953 -3.4359 -3.4359 -2.5664 -2.5664 -2.3650 -2.3650 -1.4192 -1.4192 -1.2362 -1.2362 -0.9326 -0.9326 -0.2942 -0.2942 0.0283 0.0283 0.3260 0.3260 0.8541 0.8541 1.1192 1.1192 1.1930 1.1930 1.4333 1.4333 1.4613 1.4613 1.8617 1.8617 2.0351 2.0351 2.1331 2.1331 2.6178 2.6178 2.8675 2.8675 3.0390 3.0390 3.1177 3.1177 3.1934 3.1934 3.3375 3.3375 3.3581 3.3581 3.5890 3.5890 3.6644 3.6644 3.7870 3.7870 7.7062 7.7062 9.1240 9.1240 11.5049 11.5049 11.8784 11.8784 12.6059 12.6059 12.9085 12.9085 13.1243 13.1243 13.5786 13.5786 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 0.0000 0.0000 k = 0.2000 0.2366-0.1504 ( 6347 PWs) bands (ev): -16.8662 -16.8662 -16.6278 -16.6278 -14.8526 -14.8526 -14.5322 -14.5322 -14.3164 -14.3164 -14.1565 -14.1565 -13.9289 -13.9289 -13.8899 -13.8899 -13.1783 -13.1783 -12.7750 -12.7750 -6.7079 -6.7079 -5.3928 -5.3928 -3.9830 -3.9830 -3.4333 -3.4333 -2.6638 -2.6638 -2.3449 -2.3449 -1.4384 -1.4384 -1.3560 -1.3560 -1.3334 -1.3334 -0.1615 -0.1615 0.1050 0.1050 0.1120 0.1120 0.5590 0.5590 1.2461 1.2461 1.2661 1.2661 1.5457 1.5457 1.7037 1.7037 1.7552 1.7552 2.0934 2.0934 2.1272 2.1272 2.6770 2.6770 2.7079 2.7079 2.9787 2.9787 3.0904 3.0904 3.1356 3.1356 3.2899 3.2899 3.4085 3.4085 3.4875 3.4875 3.6154 3.6154 3.8701 3.8701 7.7036 7.7036 9.6437 9.6437 11.7893 11.7893 11.9620 11.9620 12.3725 12.3725 12.5950 12.5950 13.2949 13.2949 13.5152 13.5152 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 0.0000 0.0000 k = 0.2000 0.2366 0.0570 ( 6355 PWs) bands (ev): -16.9470 -16.9470 -16.5244 -16.5244 -14.7522 -14.7522 -14.6665 -14.6665 -14.3228 -14.3228 -14.1914 -14.1914 -13.9494 -13.9494 -13.8138 -13.8138 -13.0901 -13.0901 -12.8972 -12.8972 -6.0327 -6.0327 -5.8640 -5.8640 -4.5446 -4.5446 -3.3155 -3.3155 -2.5765 -2.5765 -2.3005 -2.3005 -1.5045 -1.5045 -1.3556 -1.3556 -1.2160 -1.2160 -0.2292 -0.2292 0.0450 0.0450 0.4053 0.4053 0.4608 0.4608 1.3251 1.3251 1.4571 1.4571 1.4722 1.4722 1.7050 1.7050 1.7794 1.7794 2.0682 2.0682 2.1379 2.1379 2.4281 2.4281 2.8295 2.8295 2.9166 2.9166 3.0506 3.0506 3.1302 3.1302 3.3172 3.3172 3.4936 3.4936 3.5423 3.5423 3.6554 3.6554 3.8180 3.8180 7.7604 7.7604 9.0921 9.0921 11.7891 11.7891 12.0842 12.0842 12.4580 12.4580 12.9609 12.9609 13.3016 13.3016 13.4197 13.4197 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 0.0000 0.0000 k = 0.2000 0.2366-0.5653 ( 6351 PWs) bands (ev): -16.9092 -16.9092 -16.5444 -16.5444 -14.9743 -14.9743 -14.5455 -14.5455 -14.2603 -14.2603 -14.2128 -14.2128 -13.9749 -13.9749 -13.8400 -13.8400 -12.9712 -12.9712 -12.8580 -12.8580 -6.5850 -6.5850 -5.4017 -5.4017 -4.6727 -4.6727 -2.9924 -2.9924 -2.8508 -2.8508 -2.4587 -2.4587 -1.4007 -1.4007 -1.2986 -1.2986 -0.5447 -0.5447 -0.3890 -0.3890 -0.0205 -0.0205 0.4379 0.4379 0.4699 0.4699 1.0604 1.0604 1.4409 1.4409 1.4584 1.4584 1.6758 1.6758 1.8043 1.8043 1.8541 1.8541 2.1282 2.1282 2.2979 2.2979 2.8857 2.8857 2.9531 2.9531 3.0930 3.0930 3.1126 3.1126 3.4034 3.4034 3.4673 3.4673 3.5798 3.5798 3.7058 3.7058 3.7586 3.7586 8.3130 8.3130 8.4215 8.4215 11.8522 11.8522 12.2090 12.2090 12.3302 12.3302 12.6271 12.6271 13.6913 13.6913 13.8541 13.8541 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 0.0000 0.0000 k = 0.2000 0.2366-0.3579 ( 6343 PWs) bands (ev): -16.7814 -16.7814 -16.6963 -16.6963 -14.9978 -14.9978 -14.4930 -14.4930 -14.2567 -14.2567 -14.1678 -14.1678 -13.9729 -13.9729 -13.9034 -13.9034 -13.0634 -13.0634 -12.7259 -12.7259 -6.9419 -6.9419 -5.3542 -5.3542 -3.9561 -3.9561 -3.3866 -3.3866 -2.6533 -2.6533 -2.5482 -2.5482 -1.2968 -1.2968 -1.2627 -1.2627 -0.9272 -0.9272 -0.1185 -0.1185 0.0008 0.0008 0.1026 0.1026 0.8058 0.8058 0.8606 0.8606 1.2809 1.2809 1.3640 1.3640 1.6183 1.6183 1.7829 1.7829 1.9987 1.9987 2.0904 2.0904 2.4914 2.4914 2.9251 2.9251 2.9605 2.9605 3.0987 3.0987 3.2262 3.2262 3.2449 3.2449 3.4001 3.4001 3.4507 3.4507 3.7544 3.7544 3.8294 3.8294 7.9594 7.9594 9.1790 9.1790 11.8209 11.8209 12.0739 12.0739 12.3362 12.3362 12.6705 12.6705 13.4109 13.4109 13.9384 13.9384 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 0.0000 0.0000 k = 0.2000 0.4394-0.2256 ( 6365 PWs) bands (ev): -16.6956 -16.6956 -16.6460 -16.6460 -15.1108 -15.1108 -14.5145 -14.5145 -14.2513 -14.2513 -14.1655 -14.1655 -14.0749 -14.0749 -13.9047 -13.9047 -13.1841 -13.1841 -12.6615 -12.6615 -6.6810 -6.6810 -4.7941 -4.7941 -4.1449 -4.1449 -3.1710 -3.1710 -2.8021 -2.8021 -2.5651 -2.5651 -1.7046 -1.7046 -1.3440 -1.3440 -1.1558 -1.1558 -0.1985 -0.1985 -0.0523 -0.0523 0.1912 0.1912 0.7463 0.7463 0.9521 0.9521 1.3426 1.3426 1.4307 1.4307 1.5366 1.5366 1.7857 1.7857 2.0462 2.0462 2.1524 2.1524 2.6441 2.6441 2.7496 2.7496 2.8304 2.8304 2.9942 2.9942 3.1521 3.1521 3.2295 3.2295 3.3383 3.3383 3.4028 3.4028 3.7245 3.7245 3.8480 3.8480 8.0079 8.0079 9.8458 9.8458 11.8184 11.8184 12.0845 12.0845 12.5741 12.5741 12.9355 12.9355 13.2733 13.2733 13.9374 13.9374 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 0.0000 0.0000 k = 0.2000 0.4394-0.0182 ( 6355 PWs) bands (ev): -16.7799 -16.7799 -16.5611 -16.5611 -15.0092 -15.0092 -14.6099 -14.6099 -14.3126 -14.3126 -14.2103 -14.2103 -14.0294 -14.0294 -13.8712 -13.8712 -13.1086 -13.1086 -12.7387 -12.7387 -6.2842 -6.2842 -5.1580 -5.1580 -4.4043 -4.4043 -3.3244 -3.3244 -2.6569 -2.6569 -2.3973 -2.3973 -1.7931 -1.7931 -1.2904 -1.2904 -1.0743 -1.0743 -0.2502 -0.2502 0.0098 0.0098 0.2350 0.2350 0.5616 0.5616 1.0992 1.0992 1.3789 1.3789 1.4573 1.4573 1.6417 1.6417 1.8217 1.8217 2.0417 2.0417 2.2185 2.2185 2.4546 2.4546 2.6711 2.6711 2.9320 2.9320 2.9654 2.9654 3.1989 3.1989 3.2284 3.2284 3.3762 3.3762 3.4754 3.4754 3.6300 3.6300 3.8264 3.8264 8.1534 8.1534 9.2215 9.2215 11.7301 11.7301 12.2639 12.2639 12.9441 12.9441 13.1157 13.1157 13.4708 13.4708 13.7599 13.7599 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 0.0000 0.0000 k = 0.2000 0.4394-0.6405 ( 6358 PWs) bands (ev): -16.8337 -16.8337 -16.4770 -16.4770 -15.0037 -15.0037 -14.7160 -14.7160 -14.3174 -14.3174 -14.2179 -14.2179 -14.0542 -14.0542 -13.8124 -13.8124 -12.9511 -12.9511 -12.8319 -12.8319 -6.1813 -6.1813 -5.2961 -5.2961 -4.4048 -4.4048 -3.5850 -3.5850 -2.6284 -2.6284 -2.3295 -2.3295 -1.8843 -1.8843 -1.2234 -1.2234 -0.5926 -0.5926 -0.1420 -0.1420 -0.0460 -0.0460 0.1752 0.1752 0.4541 0.4541 1.0202 1.0202 1.2973 1.2973 1.5232 1.5232 1.7031 1.7031 1.8226 1.8226 1.9828 1.9828 2.1847 2.1847 2.2909 2.2909 2.8044 2.8044 2.8860 2.8860 3.0078 3.0078 3.0917 3.0917 3.2657 3.2657 3.4684 3.4684 3.5381 3.5381 3.6221 3.6221 3.7788 3.7788 8.2970 8.2970 8.8166 8.8166 11.7525 11.7525 12.2453 12.2453 12.9614 12.9614 13.3337 13.3337 13.6421 13.6421 13.9780 13.9780 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 0.0000 0.0000 k = 0.2000 0.4394-0.4331 ( 6341 PWs) bands (ev): -16.7983 -16.7983 -16.5123 -16.5123 -15.1268 -15.1268 -14.5924 -14.5924 -14.2676 -14.2676 -14.1846 -14.1846 -14.0898 -14.0898 -13.8460 -13.8460 -13.0719 -13.0719 -12.7033 -12.7033 -6.6443 -6.6443 -4.6585 -4.6585 -4.4348 -4.4348 -3.4523 -3.4523 -2.6807 -2.6807 -2.5297 -2.5297 -1.7696 -1.7696 -1.1553 -1.1553 -0.8485 -0.8485 -0.1205 -0.1205 0.0352 0.0352 0.1523 0.1523 0.5107 0.5107 0.9466 0.9466 1.2354 1.2354 1.5093 1.5093 1.5746 1.5746 1.7660 1.7660 2.0219 2.0219 2.1522 2.1522 2.4440 2.4440 2.6879 2.6879 2.9980 2.9980 3.0388 3.0388 3.1178 3.1178 3.2128 3.2128 3.3438 3.3438 3.4904 3.4904 3.7426 3.7426 3.8124 3.8124 8.0498 8.0498 9.4543 9.4543 11.9092 11.9092 12.0939 12.0939 12.6109 12.6109 13.2032 13.2032 13.4632 13.4632 14.1180 14.1180 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 0.0000 0.0000 k = 0.2000-0.3719 0.0752 ( 6339 PWs) bands (ev): -16.8318 -16.8318 -16.5102 -16.5102 -15.0021 -15.0021 -14.5924 -14.5924 -14.2971 -14.2971 -14.1623 -14.1623 -14.0716 -14.0716 -13.8553 -13.8553 -13.1890 -13.1890 -12.7385 -12.7385 -6.3746 -6.3746 -5.0514 -5.0514 -4.2611 -4.2611 -3.1741 -3.1741 -2.8506 -2.8506 -2.4715 -2.4715 -1.7991 -1.7991 -1.4426 -1.4426 -0.9534 -0.9534 -0.0846 -0.0846 -0.0224 -0.0224 0.1174 0.1174 0.7228 0.7228 1.0743 1.0743 1.3023 1.3023 1.3787 1.3787 1.5927 1.5927 1.7593 1.7593 2.0419 2.0419 2.2528 2.2528 2.5483 2.5483 2.7663 2.7663 2.8989 2.8989 3.0150 3.0150 3.0649 3.0649 3.1861 3.1861 3.3390 3.3390 3.5291 3.5291 3.6614 3.6614 3.7910 3.7910 7.8264 7.8264 9.9779 9.9779 11.8963 11.8963 12.0468 12.0468 12.6625 12.6625 12.9164 12.9164 13.5406 13.5406 13.6866 13.6866 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 0.0000 0.0000 k = 0.2000-0.3719 0.2827 ( 6356 PWs) bands (ev): -16.7159 -16.7159 -16.6387 -16.6387 -15.0142 -15.0142 -14.5962 -14.5962 -14.2496 -14.2496 -14.1994 -14.1994 -14.0545 -14.0545 -13.9195 -13.9195 -13.0930 -13.0930 -12.7428 -12.7428 -6.3674 -6.3674 -5.1982 -5.1982 -4.2903 -4.2903 -3.1792 -3.1792 -2.7164 -2.7164 -2.5310 -2.5310 -1.8158 -1.8158 -1.3514 -1.3514 -0.8220 -0.8220 -0.3203 -0.3203 0.0589 0.0589 0.1906 0.1906 0.8613 0.8613 1.1060 1.1060 1.2467 1.2467 1.3267 1.3267 1.5305 1.5305 1.7930 1.7930 1.9471 1.9471 2.2097 2.2097 2.4747 2.4747 2.8149 2.8149 2.9103 2.9103 3.0213 3.0213 3.1681 3.1681 3.2289 3.2289 3.3803 3.3803 3.4942 3.4942 3.6312 3.6312 3.7434 3.7434 8.0775 8.0775 9.3275 9.3275 11.8887 11.8887 12.3837 12.3837 12.8173 12.8173 13.1148 13.1148 13.4552 13.4552 13.6641 13.6641 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 0.0000 0.0000 k = 0.2000-0.3719-0.3397 ( 6348 PWs) bands (ev): -16.7789 -16.7789 -16.5602 -16.5602 -14.9984 -14.9984 -14.6462 -14.6462 -14.2988 -14.2988 -14.2052 -14.2052 -14.0749 -14.0749 -13.8670 -13.8670 -12.9544 -12.9544 -12.8325 -12.8325 -6.1307 -6.1307 -5.4428 -5.4428 -4.4611 -4.4611 -3.2203 -3.2203 -2.7088 -2.7088 -2.4640 -2.4640 -1.8583 -1.8583 -1.3039 -1.3039 -0.5484 -0.5484 -0.3102 -0.3102 0.0705 0.0705 0.2632 0.2632 0.7251 0.7251 0.9764 0.9764 1.1752 1.1752 1.4342 1.4342 1.6447 1.6447 1.7260 1.7260 2.0699 2.0699 2.1067 2.1067 2.4501 2.4501 2.7247 2.7247 2.8281 2.8281 3.0571 3.0571 3.1825 3.1825 3.3070 3.3070 3.4199 3.4199 3.5724 3.5724 3.5790 3.5790 3.7227 3.7227 8.2868 8.2868 8.8325 8.8325 11.7327 11.7327 12.4032 12.4032 13.0878 13.0878 13.2606 13.2606 13.6886 13.6886 13.8613 13.8613 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 0.0000 0.0000 k = 0.2000-0.3719-0.1322 ( 6354 PWs) bands (ev): -16.8546 -16.8546 -16.4717 -16.4717 -14.9713 -14.9713 -14.6736 -14.6736 -14.3234 -14.3234 -14.1733 -14.1733 -14.0809 -14.0809 -13.8182 -13.8182 -13.0859 -13.0859 -12.7904 -12.7904 -6.1609 -6.1609 -5.3041 -5.3041 -4.3587 -4.3587 -3.3362 -3.3362 -2.7971 -2.7971 -2.4142 -2.4142 -1.8556 -1.8556 -1.2387 -1.2387 -0.7809 -0.7809 -0.2297 -0.2297 0.1973 0.1973 0.2354 0.2354 0.4759 0.4759 1.0167 1.0167 1.1802 1.1802 1.4608 1.4608 1.6014 1.6014 1.8125 1.8125 2.1039 2.1039 2.2090 2.2090 2.5390 2.5390 2.7606 2.7606 2.8423 2.8423 2.9043 2.9043 3.0389 3.0389 3.3438 3.3438 3.4396 3.4396 3.4911 3.4911 3.6297 3.6297 3.7907 3.7907 7.8902 7.8902 9.5475 9.5475 11.7154 11.7154 12.2254 12.2254 12.8547 12.8547 13.1570 13.1570 13.5435 13.5435 14.0145 14.0145 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 0.0000 0.0000 k = 0.2000-0.1691-0.0000 ( 6343 PWs) bands (ev): -16.9763 -16.9763 -16.5093 -16.5093 -14.6772 -14.6772 -14.6535 -14.6535 -14.3045 -14.3045 -14.1592 -14.1592 -13.9790 -13.9790 -13.8217 -13.8217 -13.1911 -13.1911 -12.9204 -12.9204 -6.1024 -6.1024 -5.6203 -5.6203 -4.6762 -4.6762 -3.0653 -3.0653 -2.7014 -2.7014 -2.4534 -2.4534 -1.5699 -1.5699 -1.5396 -1.5396 -0.9861 -0.9861 -0.1484 -0.1484 0.1165 0.1165 0.3421 0.3421 0.8794 0.8794 0.8999 0.8999 1.2450 1.2450 1.4448 1.4448 1.6268 1.6268 1.8567 1.8567 2.0549 2.0549 2.3824 2.3824 2.6601 2.6601 2.7009 2.7009 2.8402 2.8402 3.0356 3.0356 3.1395 3.1395 3.3234 3.3234 3.4149 3.4149 3.5087 3.5087 3.6432 3.6432 3.8523 3.8523 7.4291 7.4291 9.8681 9.8681 11.5384 11.5384 12.0213 12.0213 12.4939 12.4939 12.8933 12.8933 13.1842 13.1842 13.5670 13.5670 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 0.0000 0.0000 k = 0.2000-0.1691 0.2074 ( 6330 PWs) bands (ev): -16.9125 -16.9125 -16.5815 -16.5815 -14.7264 -14.7264 -14.6606 -14.6606 -14.2799 -14.2799 -14.1747 -14.1747 -13.9723 -13.9723 -13.8673 -13.8673 -13.0765 -13.0765 -12.8909 -12.8909 -6.2144 -6.2144 -5.8679 -5.8679 -4.3535 -4.3535 -3.1857 -3.1857 -2.6913 -2.6913 -2.4615 -2.4615 -1.5233 -1.5233 -1.4252 -1.4252 -0.7515 -0.7515 -0.3413 -0.3413 0.1474 0.1474 0.2964 0.2964 0.9253 0.9253 1.0051 1.0051 1.1807 1.1807 1.4305 1.4305 1.6700 1.6700 1.7538 1.7538 1.9493 1.9493 2.2302 2.2302 2.6663 2.6663 2.7420 2.7420 2.9010 2.9010 3.0941 3.0941 3.1566 3.1566 3.2811 3.2811 3.4436 3.4436 3.5650 3.5650 3.6246 3.6246 3.7649 3.7649 7.6869 7.6869 9.2945 9.2945 11.7435 11.7435 12.0586 12.0586 12.6703 12.6703 12.9219 12.9219 13.2012 13.2012 13.7341 13.7341 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 0.0000 0.0000 k = 0.2000-0.1691-0.4149 ( 6322 PWs) bands (ev): -16.7524 -16.7524 -16.7505 -16.7505 -14.7221 -14.7221 -14.7210 -14.7210 -14.2221 -14.2221 -14.2162 -14.2162 -13.9394 -13.9394 -13.9372 -13.9372 -12.9176 -12.9176 -12.9138 -12.9138 -6.1976 -6.1976 -6.1946 -6.1946 -3.7590 -3.7590 -3.7213 -3.7213 -2.5238 -2.5238 -2.4968 -2.4968 -1.4084 -1.4084 -1.4058 -1.4058 -0.5077 -0.5077 -0.5068 -0.5068 0.1900 0.1900 0.2234 0.2234 1.1189 1.1189 1.1209 1.1209 1.2421 1.2421 1.2453 1.2453 1.5239 1.5239 1.5243 1.5243 2.0534 2.0534 2.0628 2.0628 2.6979 2.6979 2.7036 2.7036 3.0068 3.0068 3.0129 3.0129 3.3237 3.3237 3.3259 3.3259 3.4747 3.4747 3.4809 3.4809 3.6573 3.6573 3.6600 3.6600 8.3636 8.3636 8.3729 8.3729 11.9526 11.9526 12.0427 12.0427 12.7590 12.7590 12.9092 12.9092 13.6201 13.6201 13.6547 13.6547 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 0.0000 0.0000 k = 0.2000-0.1691-0.2074 ( 6330 PWs) bands (ev): -16.9125 -16.9125 -16.5815 -16.5815 -14.7264 -14.7264 -14.6606 -14.6606 -14.2799 -14.2799 -14.1747 -14.1747 -13.9723 -13.9723 -13.8673 -13.8673 -13.0765 -13.0765 -12.8909 -12.8909 -6.2144 -6.2144 -5.8679 -5.8679 -4.3535 -4.3535 -3.1857 -3.1857 -2.6913 -2.6913 -2.4615 -2.4615 -1.5233 -1.5233 -1.4252 -1.4252 -0.7516 -0.7516 -0.3413 -0.3413 0.1474 0.1474 0.2964 0.2964 0.9253 0.9253 1.0051 1.0051 1.1807 1.1807 1.4305 1.4305 1.6700 1.6700 1.7538 1.7538 1.9493 1.9493 2.2302 2.2302 2.6663 2.6663 2.7420 2.7420 2.9010 2.9010 3.0941 3.0941 3.1566 3.1566 3.2811 3.2811 3.4435 3.4435 3.5650 3.5650 3.6246 3.6246 3.7649 3.7649 7.6869 7.6869 9.2945 9.2945 11.7435 11.7435 12.0586 12.0586 12.6703 12.6703 12.9219 12.9219 13.2012 13.2012 13.7341 13.7341 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 0.0000 0.0000 k = 0.4000 0.0675-0.1504 ( 6355 PWs) bands (ev): -16.8050 -16.8050 -16.6330 -16.6330 -15.0101 -15.0101 -14.3789 -14.3789 -14.2978 -14.2978 -14.1686 -14.1686 -14.1031 -14.1031 -13.8467 -13.8467 -13.1818 -13.1818 -12.7325 -12.7325 -6.6838 -6.6838 -5.1721 -5.1721 -4.2919 -4.2919 -2.8895 -2.8895 -2.7439 -2.7439 -2.3783 -2.3783 -1.9181 -1.9181 -1.4036 -1.4036 -1.0671 -1.0671 -0.1341 -0.1341 -0.1208 -0.1208 0.2515 0.2515 0.7764 0.7764 1.0588 1.0588 1.2835 1.2835 1.3872 1.3872 1.5297 1.5297 1.7980 1.7980 2.1491 2.1491 2.2628 2.2628 2.5746 2.5746 2.7721 2.7721 2.8791 2.8791 3.0571 3.0571 3.2212 3.2212 3.2354 3.2354 3.3507 3.3507 3.4281 3.4281 3.7086 3.7086 3.8702 3.8702 7.8114 7.8114 9.7550 9.7550 11.4253 11.4253 12.0664 12.0664 12.5895 12.5895 12.8927 12.8927 13.4163 13.4163 13.6828 13.6828 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 0.0000 0.0000 k = 0.4000 0.0675 0.0570 ( 6346 PWs) bands (ev): -16.8922 -16.8922 -16.5200 -16.5200 -14.9723 -14.9723 -14.5648 -14.5648 -14.2802 -14.2802 -14.1901 -14.1901 -13.9912 -13.9912 -13.8467 -13.8467 -13.1075 -13.1075 -12.8047 -12.8047 -6.4108 -6.4108 -5.2774 -5.2774 -4.6042 -4.6042 -3.1185 -3.1185 -2.6993 -2.6993 -2.3839 -2.3839 -1.7385 -1.7385 -1.2105 -1.2105 -1.0790 -1.0790 -0.0964 -0.0964 -0.0201 -0.0201 0.1579 0.1579 0.7020 0.7020 1.0868 1.0868 1.3694 1.3694 1.4159 1.4159 1.6077 1.6077 1.8755 1.8755 2.0421 2.0421 2.1763 2.1763 2.4633 2.4633 2.7351 2.7351 2.8145 2.8145 3.0761 3.0761 3.1705 3.1705 3.2697 3.2697 3.4231 3.4231 3.6142 3.6142 3.7169 3.7169 3.8101 3.8101 7.8373 7.8373 9.2940 9.2940 11.5060 11.5060 11.9567 11.9567 12.9066 12.9066 13.1734 13.1734 13.4068 13.4068 13.7465 13.7465 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 0.0000 0.0000 k = 0.4000 0.0675-0.5653 ( 6320 PWs) bands (ev): -16.8789 -16.8789 -16.5192 -16.5192 -15.0341 -15.0341 -14.5616 -14.5616 -14.2678 -14.2678 -14.2102 -14.2102 -13.9954 -13.9954 -13.8476 -13.8476 -13.0166 -13.0166 -12.8064 -12.8064 -6.4553 -6.4553 -5.3309 -5.3309 -4.6453 -4.6453 -3.1383 -3.1383 -2.7063 -2.7063 -2.3585 -2.3585 -1.7891 -1.7891 -1.2259 -1.2259 -0.6776 -0.6776 -0.2333 -0.2333 0.1102 0.1102 0.2690 0.2690 0.5593 0.5593 0.9946 0.9946 1.4031 1.4031 1.4256 1.4256 1.6661 1.6661 1.7636 1.7636 1.9076 1.9076 2.1503 2.1503 2.3555 2.3555 2.7500 2.7500 2.9587 2.9587 3.0540 3.0540 3.1591 3.1591 3.2630 3.2630 3.5460 3.5460 3.5901 3.5901 3.7277 3.7277 3.7710 3.7710 8.0801 8.0801 8.8304 8.8304 11.5047 11.5047 11.9237 11.9237 12.9327 12.9327 13.2520 13.2520 13.5918 13.5918 13.9485 13.9485 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 0.0000 0.0000 k = 0.4000 0.0675-0.3579 ( 6368 PWs) bands (ev): -16.7803 -16.7803 -16.6445 -16.6445 -15.0662 -15.0662 -14.3525 -14.3525 -14.2743 -14.2743 -14.2397 -14.2397 -14.1048 -14.1048 -13.8469 -13.8469 -13.0886 -13.0886 -12.7278 -12.7278 -6.7342 -6.7342 -5.1239 -5.1239 -4.5045 -4.5045 -2.8600 -2.8600 -2.6419 -2.6419 -2.4258 -2.4258 -2.0101 -2.0101 -1.1582 -1.1582 -0.9439 -0.9439 -0.2853 -0.2853 0.1305 0.1305 0.2228 0.2228 0.8064 0.8064 0.8532 0.8532 1.3109 1.3109 1.3991 1.3991 1.5332 1.5332 1.8054 1.8054 2.0005 2.0005 2.1921 2.1921 2.5082 2.5082 2.7240 2.7240 3.0171 3.0171 3.1343 3.1343 3.1594 3.1594 3.2095 3.2095 3.3248 3.3248 3.5631 3.5631 3.7378 3.7378 3.8260 3.8260 7.9752 7.9752 9.2792 9.2792 11.4507 11.4507 12.0442 12.0442 12.8154 12.8154 13.1047 13.1047 13.3758 13.3758 13.8191 13.8191 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 0.0000 0.0000 k = 0.4000 0.2703-0.2256 ( 6365 PWs) bands (ev): -16.6956 -16.6956 -16.6460 -16.6460 -15.1108 -15.1108 -14.5145 -14.5145 -14.2513 -14.2513 -14.1655 -14.1655 -14.0749 -14.0749 -13.9047 -13.9047 -13.1841 -13.1841 -12.6615 -12.6615 -6.6810 -6.6810 -4.7941 -4.7941 -4.1449 -4.1449 -3.1710 -3.1710 -2.8021 -2.8021 -2.5651 -2.5651 -1.7046 -1.7046 -1.3440 -1.3440 -1.1558 -1.1558 -0.1985 -0.1985 -0.0523 -0.0523 0.1912 0.1912 0.7463 0.7463 0.9521 0.9521 1.3426 1.3426 1.4307 1.4307 1.5366 1.5366 1.7857 1.7857 2.0462 2.0462 2.1524 2.1524 2.6442 2.6442 2.7496 2.7496 2.8304 2.8304 2.9942 2.9942 3.1521 3.1521 3.2295 3.2295 3.3383 3.3383 3.4028 3.4028 3.7245 3.7245 3.8480 3.8480 8.0079 8.0079 9.8458 9.8458 11.8184 11.8184 12.0845 12.0845 12.5741 12.5741 12.9355 12.9355 13.2733 13.2733 13.9374 13.9374 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 0.0000 0.0000 k = 0.4000 0.2703-0.0182 ( 6355 PWs) bands (ev): -16.7799 -16.7799 -16.5611 -16.5611 -15.0092 -15.0092 -14.6099 -14.6099 -14.3126 -14.3126 -14.2102 -14.2102 -14.0294 -14.0294 -13.8712 -13.8712 -13.1086 -13.1086 -12.7387 -12.7387 -6.2843 -6.2843 -5.1580 -5.1580 -4.4043 -4.4043 -3.3244 -3.3244 -2.6569 -2.6569 -2.3973 -2.3973 -1.7931 -1.7931 -1.2904 -1.2904 -1.0743 -1.0743 -0.2502 -0.2502 0.0098 0.0098 0.2350 0.2350 0.5616 0.5616 1.0992 1.0992 1.3789 1.3789 1.4573 1.4573 1.6417 1.6417 1.8217 1.8217 2.0417 2.0417 2.2185 2.2185 2.4545 2.4545 2.6712 2.6712 2.9320 2.9320 2.9654 2.9654 3.1989 3.1989 3.2284 3.2284 3.3762 3.3762 3.4754 3.4754 3.6300 3.6300 3.8264 3.8264 8.1534 8.1534 9.2215 9.2215 11.7301 11.7301 12.2639 12.2639 12.9441 12.9441 13.1157 13.1157 13.4708 13.4708 13.7599 13.7599 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 0.0000 0.0000 k = 0.4000 0.2703-0.6405 ( 6358 PWs) bands (ev): -16.8337 -16.8337 -16.4771 -16.4771 -15.0037 -15.0037 -14.7160 -14.7160 -14.3174 -14.3174 -14.2178 -14.2178 -14.0542 -14.0542 -13.8124 -13.8124 -12.9511 -12.9511 -12.8319 -12.8319 -6.1813 -6.1813 -5.2961 -5.2961 -4.4048 -4.4048 -3.5850 -3.5850 -2.6284 -2.6284 -2.3295 -2.3295 -1.8843 -1.8843 -1.2234 -1.2234 -0.5926 -0.5926 -0.1420 -0.1420 -0.0460 -0.0460 0.1752 0.1752 0.4541 0.4541 1.0202 1.0202 1.2973 1.2973 1.5232 1.5232 1.7031 1.7031 1.8226 1.8226 1.9828 1.9828 2.1847 2.1847 2.2909 2.2909 2.8044 2.8044 2.8860 2.8860 3.0078 3.0078 3.0917 3.0917 3.2657 3.2657 3.4684 3.4684 3.5381 3.5381 3.6221 3.6221 3.7788 3.7788 8.2970 8.2970 8.8166 8.8166 11.7525 11.7525 12.2453 12.2453 12.9614 12.9614 13.3337 13.3337 13.6421 13.6421 13.9780 13.9780 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 0.0000 0.0000 k = 0.4000 0.2703-0.4331 ( 6341 PWs) bands (ev): -16.7983 -16.7983 -16.5123 -16.5123 -15.1268 -15.1268 -14.5924 -14.5924 -14.2676 -14.2676 -14.1846 -14.1846 -14.0898 -14.0898 -13.8460 -13.8460 -13.0719 -13.0719 -12.7033 -12.7033 -6.6443 -6.6443 -4.6585 -4.6585 -4.4348 -4.4348 -3.4523 -3.4523 -2.6806 -2.6806 -2.5297 -2.5297 -1.7696 -1.7696 -1.1553 -1.1553 -0.8486 -0.8486 -0.1205 -0.1205 0.0352 0.0352 0.1523 0.1523 0.5107 0.5107 0.9466 0.9466 1.2354 1.2354 1.5093 1.5093 1.5746 1.5746 1.7660 1.7660 2.0219 2.0219 2.1522 2.1522 2.4440 2.4440 2.6879 2.6879 2.9980 2.9980 3.0388 3.0388 3.1178 3.1178 3.2128 3.2128 3.3438 3.3438 3.4904 3.4904 3.7426 3.7426 3.8124 3.8124 8.0498 8.0498 9.4543 9.4543 11.9092 11.9092 12.0939 12.0939 12.6109 12.6109 13.2032 13.2032 13.4632 13.4632 14.1180 14.1181 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 0.0000 0.0000 k = 0.4000 0.4732-0.3009 ( 6353 PWs) bands (ev): -16.7010 -16.7010 -16.4693 -16.4693 -15.2149 -15.2149 -14.6336 -14.6336 -14.2575 -14.2575 -14.2382 -14.2382 -14.1440 -14.1440 -13.8529 -13.8529 -13.1912 -13.1912 -12.6298 -12.6298 -6.3489 -6.3489 -4.2825 -4.2825 -3.9860 -3.9860 -3.7985 -3.7985 -2.8699 -2.8699 -2.5380 -2.5380 -1.9267 -1.9267 -1.1818 -1.1818 -1.1530 -1.1530 -0.2604 -0.2604 0.0771 0.0771 0.1342 0.1342 0.4611 0.4611 1.0800 1.0800 1.0959 1.0959 1.6443 1.6443 1.6526 1.6526 1.8701 1.8701 1.9088 1.9088 2.1402 2.1402 2.5207 2.5207 2.7069 2.7069 2.8306 2.8306 2.9153 2.9153 2.9954 2.9954 3.1754 3.1754 3.3227 3.3227 3.4443 3.4443 3.7266 3.7266 3.7371 3.7371 8.1044 8.1044 10.1994 10.1994 12.0517 12.0517 12.3171 12.3171 12.8616 12.8616 12.9897 12.9897 13.3906 13.3906 14.2047 14.2047 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 0.0000 0.0000 k = 0.4000 0.4732-0.0934 ( 6364 PWs) bands (ev): -16.6016 -16.6016 -16.5892 -16.5892 -15.1279 -15.1279 -14.7382 -14.7382 -14.2587 -14.2587 -14.2368 -14.2368 -14.0180 -14.0180 -13.9733 -13.9733 -13.1069 -13.1069 -12.6911 -12.6911 -6.0565 -6.0565 -4.5247 -4.5247 -4.1715 -4.1715 -4.0391 -4.0391 -2.7305 -2.7305 -2.5634 -2.5634 -1.5672 -1.5672 -1.4632 -1.4632 -0.9422 -0.9422 -0.3133 -0.3133 0.0464 0.0464 0.0557 0.0557 0.8848 0.8848 0.8932 0.8932 1.2520 1.2520 1.4243 1.4243 1.6071 1.6071 1.8315 1.8315 2.0094 2.0094 2.1441 2.1441 2.5318 2.5318 2.5688 2.5688 2.8048 2.8048 2.9391 2.9391 3.1826 3.1826 3.1950 3.1950 3.3395 3.3395 3.4846 3.4846 3.6371 3.6371 3.7106 3.7106 8.3554 8.3554 9.4442 9.4442 12.0602 12.0602 12.7171 12.7171 12.9876 12.9876 13.1644 13.1644 13.4339 13.4339 14.0316 14.0316 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 0.0000 0.0000 k = 0.4000 0.4732-0.7157 ( 6374 PWs) bands (ev): -16.6962 -16.6962 -16.4845 -16.4845 -14.9509 -14.9509 -14.9361 -14.9361 -14.3217 -14.3217 -14.2530 -14.2530 -14.0851 -14.0851 -13.8665 -13.8665 -12.8877 -12.8877 -12.8583 -12.8583 -5.4534 -5.4534 -5.3412 -5.3412 -4.3969 -4.3969 -3.8482 -3.8482 -2.5786 -2.5786 -2.5007 -2.5007 -1.9405 -1.9405 -1.2664 -1.2664 -0.4841 -0.4841 -0.2944 -0.2944 -0.0886 -0.0886 0.1000 0.1000 0.6502 0.6502 1.0050 1.0050 1.0913 1.0913 1.5641 1.5641 1.6923 1.6923 1.8069 1.8069 2.0137 2.0137 2.1374 2.1374 2.3429 2.3429 2.6893 2.6893 2.7928 2.7928 3.0338 3.0338 3.2097 3.2097 3.2999 3.2999 3.3141 3.3141 3.3738 3.3738 3.5538 3.5538 3.7348 3.7348 8.5710 8.5710 8.9337 8.9337 11.8353 11.8353 12.9581 12.9581 13.2614 13.2614 13.5140 13.5140 13.7985 13.7985 13.8884 13.8884 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 0.0000 0.0000 k = 0.4000 0.4732-0.5083 ( 6354 PWs) bands (ev): -16.7377 -16.7377 -16.4224 -16.4224 -15.1434 -15.1434 -14.7304 -14.7304 -14.3439 -14.3439 -14.2468 -14.2468 -14.1329 -14.1329 -13.8058 -13.8058 -13.0680 -13.0680 -12.6993 -12.6993 -6.1310 -6.1310 -4.4469 -4.4469 -4.4023 -4.4023 -3.8055 -3.8055 -2.5441 -2.5441 -2.4438 -2.4438 -2.2841 -2.2841 -1.1001 -1.1001 -0.7115 -0.7115 -0.2102 -0.2102 0.0350 0.0350 0.1153 0.1153 0.3146 0.3146 1.0124 1.0124 1.1009 1.1009 1.6847 1.6847 1.7615 1.7615 1.7683 1.7683 1.8776 1.8776 2.1888 2.1888 2.4024 2.4024 2.7961 2.7961 2.8514 2.8514 2.9193 2.9193 3.0538 3.0538 3.2331 3.2331 3.3224 3.3224 3.3796 3.3796 3.6685 3.6685 3.7271 3.7271 8.1454 8.1454 9.7766 9.7766 11.8169 11.8169 12.5342 12.5342 13.2831 13.2831 13.4141 13.4141 13.5842 13.5842 13.9520 13.9520 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 0.0000 0.0000 k = 0.4000-0.3382 0.0000 ( 6340 PWs) bands (ev): -16.7576 -16.7576 -16.4188 -16.4188 -15.1265 -15.1265 -14.6666 -14.6666 -14.3560 -14.3560 -14.2065 -14.2065 -14.1519 -14.1519 -13.8082 -13.8082 -13.1941 -13.1941 -12.6710 -12.6710 -6.0345 -6.0345 -4.9772 -4.9772 -3.8924 -3.8924 -3.3656 -3.3656 -3.0025 -3.0025 -2.4014 -2.4014 -2.1848 -2.1848 -1.3263 -1.3263 -0.8863 -0.8863 -0.1396 -0.1396 -0.0253 -0.0253 0.2624 0.2624 0.2820 0.2820 0.9848 0.9848 1.2999 1.2999 1.5549 1.5549 1.6809 1.6809 1.8206 1.8206 1.9574 1.9574 2.2150 2.2150 2.5291 2.5291 2.7643 2.7643 2.8357 2.8357 2.9156 2.9156 3.0187 3.0187 3.0598 3.0598 3.2883 3.2883 3.5813 3.5813 3.5970 3.5970 3.7195 3.7195 7.9980 7.9980 10.3429 10.3429 11.8293 11.8293 12.4125 12.4125 12.7853 12.7853 13.2089 13.2089 13.7602 13.7602 14.0010 14.0010 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 0.0000 0.0000 k = 0.4000-0.3382 0.2074 ( 6359 PWs) bands (ev): -16.7126 -16.7126 -16.4738 -16.4738 -15.0800 -15.0800 -14.7604 -14.7604 -14.3126 -14.3126 -14.2199 -14.2199 -14.1195 -14.1195 -13.8635 -13.8635 -13.0842 -13.0842 -12.7227 -12.7227 -5.8744 -5.8744 -5.0503 -5.0503 -4.0493 -4.0493 -3.7210 -3.7210 -2.8332 -2.8332 -2.4770 -2.4770 -1.9513 -1.9513 -1.2767 -1.2767 -0.7139 -0.7139 -0.2540 -0.2540 0.0060 0.0060 0.0678 0.0678 0.6731 0.6731 0.9701 0.9701 1.1683 1.1683 1.4914 1.4914 1.6626 1.6626 1.8385 1.8385 1.9464 1.9464 2.1586 2.1586 2.5255 2.5255 2.7146 2.7146 2.7952 2.7952 2.9023 2.9023 3.0823 3.0823 3.2205 3.2205 3.3517 3.3517 3.5373 3.5373 3.6133 3.6133 3.6436 3.6436 8.1643 8.1643 9.6776 9.6776 12.0583 12.0583 12.5890 12.5890 13.0351 13.0351 13.3179 13.3179 13.6209 13.6209 13.9361 13.9361 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 0.0000 0.0000 k = 0.4000-0.3382-0.4149 ( 6358 PWs) bands (ev): -16.5989 -16.5989 -16.5974 -16.5974 -14.9429 -14.9429 -14.9416 -14.9416 -14.2540 -14.2540 -14.2535 -14.2535 -14.0011 -14.0011 -13.9986 -13.9986 -12.8774 -12.8774 -12.8755 -12.8755 -5.4473 -5.4473 -5.4400 -5.4400 -4.0692 -4.0692 -4.0414 -4.0414 -2.6254 -2.6254 -2.6176 -2.6176 -1.5726 -1.5726 -1.5597 -1.5597 -0.4124 -0.4124 -0.4109 -0.4109 0.0340 0.0340 0.0456 0.0456 0.9908 0.9908 0.9931 0.9931 1.1963 1.1963 1.1999 1.1999 1.6758 1.6758 1.6801 1.6801 2.0707 2.0707 2.0714 2.0714 2.5518 2.5518 2.5546 2.5546 2.8481 2.8481 2.8511 2.8511 3.3063 3.3063 3.3068 3.3068 3.4285 3.4285 3.4311 3.4311 3.5840 3.5840 3.5847 3.5847 8.7269 8.7269 8.7339 8.7339 12.4118 12.4118 12.4662 12.4662 13.2563 13.2563 13.3599 13.3599 13.8999 13.8999 13.9140 13.9140 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 0.0000 0.0000 k = 0.4000-0.3382-0.2074 ( 6359 PWs) bands (ev): -16.7126 -16.7126 -16.4738 -16.4738 -15.0800 -15.0800 -14.7604 -14.7604 -14.3126 -14.3126 -14.2200 -14.2200 -14.1195 -14.1195 -13.8635 -13.8635 -13.0842 -13.0842 -12.7227 -12.7227 -5.8744 -5.8744 -5.0503 -5.0503 -4.0493 -4.0493 -3.7209 -3.7209 -2.8332 -2.8332 -2.4770 -2.4770 -1.9513 -1.9513 -1.2767 -1.2767 -0.7139 -0.7139 -0.2540 -0.2540 0.0060 0.0060 0.0678 0.0678 0.6731 0.6731 0.9701 0.9701 1.1683 1.1683 1.4914 1.4914 1.6626 1.6626 1.8385 1.8385 1.9464 1.9464 2.1585 2.1585 2.5255 2.5255 2.7146 2.7146 2.7952 2.7952 2.9023 2.9023 3.0823 3.0823 3.2205 3.2205 3.3517 3.3517 3.5373 3.5373 3.6133 3.6133 3.6436 3.6436 8.1643 8.1643 9.6776 9.6776 12.0583 12.0583 12.5890 12.5890 13.0351 13.0351 13.3179 13.3179 13.6209 13.6209 13.9361 13.9361 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 0.0000 0.0000 k = 0.4000-0.1353-0.0752 ( 6339 PWs) bands (ev): -16.8318 -16.8318 -16.5102 -16.5102 -15.0021 -15.0021 -14.5924 -14.5924 -14.2971 -14.2971 -14.1623 -14.1623 -14.0715 -14.0715 -13.8553 -13.8553 -13.1890 -13.1890 -12.7385 -12.7385 -6.3746 -6.3746 -5.0514 -5.0514 -4.2611 -4.2611 -3.1741 -3.1741 -2.8506 -2.8506 -2.4715 -2.4715 -1.7991 -1.7991 -1.4426 -1.4426 -0.9535 -0.9535 -0.0846 -0.0846 -0.0224 -0.0224 0.1174 0.1174 0.7228 0.7228 1.0743 1.0743 1.3023 1.3023 1.3787 1.3787 1.5927 1.5927 1.7593 1.7593 2.0419 2.0419 2.2528 2.2528 2.5483 2.5483 2.7663 2.7663 2.8989 2.8989 3.0150 3.0150 3.0650 3.0650 3.1861 3.1861 3.3390 3.3390 3.5291 3.5291 3.6614 3.6614 3.7910 3.7910 7.8264 7.8264 9.9779 9.9779 11.8963 11.8963 12.0468 12.0468 12.6625 12.6625 12.9164 12.9164 13.5406 13.5406 13.6866 13.6866 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 0.0000 0.0000 k = 0.4000-0.1353 0.1322 ( 6354 PWs) bands (ev): -16.8546 -16.8546 -16.4717 -16.4717 -14.9713 -14.9713 -14.6736 -14.6736 -14.3234 -14.3234 -14.1733 -14.1733 -14.0809 -14.0809 -13.8182 -13.8182 -13.0859 -13.0859 -12.7904 -12.7904 -6.1609 -6.1609 -5.3041 -5.3041 -4.3587 -4.3587 -3.3362 -3.3362 -2.7971 -2.7971 -2.4142 -2.4142 -1.8556 -1.8556 -1.2387 -1.2387 -0.7809 -0.7809 -0.2297 -0.2297 0.1973 0.1973 0.2354 0.2354 0.4759 0.4759 1.0167 1.0167 1.1802 1.1802 1.4608 1.4608 1.6014 1.6014 1.8125 1.8125 2.1039 2.1039 2.2090 2.2090 2.5390 2.5390 2.7607 2.7607 2.8423 2.8423 2.9043 2.9043 3.0389 3.0389 3.3438 3.3438 3.4396 3.4396 3.4911 3.4911 3.6297 3.6297 3.7907 3.7907 7.8902 7.8902 9.5475 9.5475 11.7154 11.7154 12.2254 12.2254 12.8547 12.8547 13.1570 13.1570 13.5435 13.5435 14.0145 14.0145 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 0.0000 0.0000 k = 0.4000-0.1353-0.4901 ( 6348 PWs) bands (ev): -16.7789 -16.7789 -16.5602 -16.5602 -14.9984 -14.9984 -14.6463 -14.6463 -14.2988 -14.2988 -14.2052 -14.2052 -14.0749 -14.0749 -13.8670 -13.8670 -12.9544 -12.9544 -12.8325 -12.8325 -6.1307 -6.1307 -5.4427 -5.4427 -4.4611 -4.4611 -3.2203 -3.2203 -2.7088 -2.7088 -2.4640 -2.4640 -1.8583 -1.8583 -1.3039 -1.3039 -0.5484 -0.5484 -0.3102 -0.3102 0.0705 0.0705 0.2632 0.2632 0.7251 0.7251 0.9765 0.9765 1.1752 1.1752 1.4342 1.4342 1.6447 1.6447 1.7260 1.7260 2.0699 2.0699 2.1067 2.1067 2.4501 2.4501 2.7247 2.7247 2.8281 2.8281 3.0572 3.0572 3.1825 3.1825 3.3070 3.3070 3.4199 3.4199 3.5724 3.5724 3.5790 3.5790 3.7227 3.7227 8.2868 8.2868 8.8325 8.8325 11.7327 11.7327 12.4032 12.4032 13.0878 13.0878 13.2606 13.2606 13.6886 13.6886 13.8613 13.8613 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 0.0000 0.0000 k = 0.4000-0.1353-0.2827 ( 6356 PWs) bands (ev): -16.7159 -16.7159 -16.6387 -16.6387 -15.0142 -15.0142 -14.5962 -14.5962 -14.2496 -14.2496 -14.1994 -14.1994 -14.0545 -14.0545 -13.9195 -13.9195 -13.0930 -13.0930 -12.7428 -12.7428 -6.3674 -6.3674 -5.1982 -5.1982 -4.2903 -4.2903 -3.1792 -3.1792 -2.7164 -2.7164 -2.5310 -2.5310 -1.8157 -1.8157 -1.3514 -1.3514 -0.8220 -0.8220 -0.3203 -0.3203 0.0589 0.0589 0.1906 0.1906 0.8613 0.8613 1.1060 1.1060 1.2467 1.2467 1.3267 1.3267 1.5305 1.5305 1.7930 1.7930 1.9471 1.9471 2.2097 2.2097 2.4747 2.4747 2.8149 2.8149 2.9103 2.9103 3.0213 3.0213 3.1681 3.1681 3.2289 3.2289 3.3803 3.3803 3.4942 3.4942 3.6312 3.6312 3.7434 3.7434 8.0775 8.0775 9.3275 9.3275 11.8887 11.8887 12.3837 12.3837 12.8173 12.8173 13.1148 13.1148 13.4552 13.4552 13.6641 13.6641 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 0.0000 0.0000 the Fermi energy is 6.3966 ev ! total energy = -392.27605740 Ry Harris-Foulkes estimate = -392.27605739 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -152.70450278 Ry hartree contribution = 123.09290581 Ry xc contribution = -109.56302695 Ry ewald contribution = -253.10143348 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 41 iterations Writing output data file SbPO5.save init_run : 4.95s CPU 5.07s WALL ( 1 calls) electrons : 635.57s CPU 642.73s WALL ( 1 calls) Called by init_run: wfcinit : 4.44s CPU 4.48s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 547.26s CPU 553.56s WALL ( 41 calls) sum_band : 82.18s CPU 82.98s WALL ( 41 calls) v_of_rho : 0.30s CPU 0.29s WALL ( 42 calls) v_h : 0.01s CPU 0.02s WALL ( 42 calls) v_xc : 0.29s CPU 0.27s WALL ( 42 calls) newd : 5.54s CPU 5.59s WALL ( 42 calls) mix_rho : 0.24s CPU 0.24s WALL ( 41 calls) Called by c_bands: init_us_2 : 1.99s CPU 2.01s WALL ( 4233 calls) cegterg : 524.76s CPU 530.30s WALL ( 2091 calls) Called by sum_band: sum_band:bec : 12.01s CPU 11.95s WALL ( 2091 calls) addusdens : 4.85s CPU 4.87s WALL ( 41 calls) Called by *egterg: h_psi : 326.82s CPU 330.78s WALL ( 7396 calls) s_psi : 30.38s CPU 30.31s WALL ( 7396 calls) g_psi : 0.76s CPU 0.79s WALL ( 5254 calls) cdiaghg : 106.82s CPU 108.05s WALL ( 7345 calls) cegterg:over : 23.60s CPU 23.86s WALL ( 5254 calls) cegterg:upda : 16.19s CPU 16.28s WALL ( 5254 calls) cegterg:last : 6.68s CPU 6.71s WALL ( 2091 calls) cdiaghg:chol : 6.44s CPU 6.45s WALL ( 7345 calls) cdiaghg:inve : 4.76s CPU 4.78s WALL ( 7345 calls) cdiaghg:para : 8.14s CPU 8.22s WALL ( 14690 calls) Called by h_psi: h_psi:vloc : 258.33s CPU 262.19s WALL ( 7396 calls) h_psi:vnl : 67.04s CPU 67.23s WALL ( 7396 calls) add_vuspsi : 34.38s CPU 34.39s WALL ( 7396 calls) General routines calbec : 44.64s CPU 44.89s WALL ( 9487 calls) fft : 0.61s CPU 0.56s WALL ( 1286 calls) ffts : 0.07s CPU 0.07s WALL ( 332 calls) fftw : 282.15s CPU 286.25s WALL ( 2609824 calls) interpolate : 0.25s CPU 0.23s WALL ( 332 calls) Parallel routines fft_scatter : 99.29s CPU 101.76s WALL ( 2611442 calls) PWSCF : 10m47.95s CPU 10m58.04s WALL This run was terminated on: 21: 9:49 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=