Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:56:56 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 67 67 18 2791 2791 408 Max 68 68 19 2796 2796 413 Sum 2421 2421 671 100543 100543 14775 bravais-lattice index = 14 lattice parameter (alat) = 9.3730 a.u. unit-cell volume = 1040.3751 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 9.373041 celldm(2)= 1.080444 celldm(3)= 1.169355 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.080444 0.000000 ) a(3) = ( 0.000000 0.000000 1.169355 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.925546 -0.000000 ) b(3) = ( 0.000000 0.000000 0.855172 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) F 7.00 18.99840 F( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5402218 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5402218 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5846774 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5846774 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5402218 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5402218 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5846774 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5846774 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2137931), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.4275862), wk = 0.0125000 k( 4) = ( 0.0000000 0.2313865 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2313865 0.2137931), wk = 0.0500000 k( 6) = ( 0.0000000 0.2313865 -0.4275862), wk = 0.0250000 k( 7) = ( 0.0000000 -0.4627729 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 -0.4627729 0.2137931), wk = 0.0250000 k( 9) = ( 0.0000000 -0.4627729 -0.4275862), wk = 0.0125000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 11) = ( 0.2000000 -0.0000000 0.2137931), wk = 0.0500000 k( 12) = ( 0.2000000 -0.0000000 -0.4275862), wk = 0.0250000 k( 13) = ( 0.2000000 0.2313865 -0.0000000), wk = 0.0500000 k( 14) = ( 0.2000000 0.2313865 0.2137931), wk = 0.1000000 k( 15) = ( 0.2000000 0.2313865 -0.4275862), wk = 0.0500000 k( 16) = ( 0.2000000 -0.4627729 0.0000000), wk = 0.0250000 k( 17) = ( 0.2000000 -0.4627729 0.2137931), wk = 0.0500000 k( 18) = ( 0.2000000 -0.4627729 -0.4275862), wk = 0.0250000 k( 19) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 20) = ( 0.4000000 -0.0000000 0.2137931), wk = 0.0500000 k( 21) = ( 0.4000000 -0.0000000 -0.4275862), wk = 0.0250000 k( 22) = ( 0.4000000 0.2313865 -0.0000000), wk = 0.0500000 k( 23) = ( 0.4000000 0.2313865 0.2137931), wk = 0.1000000 k( 24) = ( 0.4000000 0.2313865 -0.4275862), wk = 0.0500000 k( 25) = ( 0.4000000 -0.4627729 0.0000000), wk = 0.0250000 k( 26) = ( 0.4000000 -0.4627729 0.2137931), wk = 0.0500000 k( 27) = ( 0.4000000 -0.4627729 -0.4275862), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0125000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0500000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0250000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0125000 k( 10) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0250000 k( 11) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0500000 k( 12) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0250000 k( 13) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2000000 0.2500000 0.2500000), wk = 0.1000000 k( 15) = ( 0.2000000 0.2500000 -0.5000000), wk = 0.0500000 k( 16) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0250000 k( 17) = ( 0.2000000 -0.5000000 0.2500000), wk = 0.0500000 k( 18) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0250000 k( 19) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0250000 k( 20) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0500000 k( 21) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0250000 k( 22) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0500000 k( 23) = ( 0.4000000 0.2500000 0.2500000), wk = 0.1000000 k( 24) = ( 0.4000000 0.2500000 -0.5000000), wk = 0.0500000 k( 25) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0250000 k( 26) = ( 0.4000000 -0.5000000 0.2500000), wk = 0.0500000 k( 27) = ( 0.4000000 -0.5000000 -0.5000000), wk = 0.0250000 Dense grid: 100543 G-vectors FFT dimensions: ( 54, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.53 Mb ( 716, 140) NL pseudopotentials 1.35 Mb ( 358, 248) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2793) G-vector shells 0.01 Mb ( 1406) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.12 Mb ( 716, 560) Each subspace H/S matrix 0.30 Mb ( 140, 140) Each matrix 1.06 Mb ( 248, 2, 140) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 115.99792, renormalised to 116.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 70.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 22.5 secs total energy = -1207.90369482 Ry Harris-Foulkes estimate = -1209.32103337 Ry estimated scf accuracy < 2.10081197 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-03, avg # of iterations = 2.6 total cpu time spent up to now is 42.5 secs total energy = -1204.79837869 Ry Harris-Foulkes estimate = -1210.90041433 Ry estimated scf accuracy < 23.34118895 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-03, avg # of iterations = 2.0 total cpu time spent up to now is 60.9 secs total energy = -1208.89291637 Ry Harris-Foulkes estimate = -1209.01192314 Ry estimated scf accuracy < 0.50195904 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-04, avg # of iterations = 2.0 total cpu time spent up to now is 74.9 secs total energy = -1208.89033421 Ry Harris-Foulkes estimate = -1208.96422351 Ry estimated scf accuracy < 0.34193580 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-04, avg # of iterations = 1.0 total cpu time spent up to now is 87.3 secs total energy = -1208.90782051 Ry Harris-Foulkes estimate = -1208.92337502 Ry estimated scf accuracy < 0.08256585 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-05, avg # of iterations = 1.0 total cpu time spent up to now is 99.7 secs total energy = -1208.90728499 Ry Harris-Foulkes estimate = -1208.91433961 Ry estimated scf accuracy < 0.03020645 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 1.1 total cpu time spent up to now is 112.2 secs total energy = -1208.90776338 Ry Harris-Foulkes estimate = -1208.90975110 Ry estimated scf accuracy < 0.00532763 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-06, avg # of iterations = 2.7 total cpu time spent up to now is 127.2 secs total energy = -1208.90870632 Ry Harris-Foulkes estimate = -1208.90882088 Ry estimated scf accuracy < 0.00040287 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-07, avg # of iterations = 1.9 total cpu time spent up to now is 140.5 secs total energy = -1208.90876294 Ry Harris-Foulkes estimate = -1208.90880272 Ry estimated scf accuracy < 0.00025451 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-07, avg # of iterations = 1.0 total cpu time spent up to now is 152.9 secs total energy = -1208.90877825 Ry Harris-Foulkes estimate = -1208.90878149 Ry estimated scf accuracy < 0.00001614 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-08, avg # of iterations = 1.4 total cpu time spent up to now is 165.7 secs total energy = -1208.90877908 Ry Harris-Foulkes estimate = -1208.90877959 Ry estimated scf accuracy < 0.00000128 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-09, avg # of iterations = 3.0 total cpu time spent up to now is 181.9 secs total energy = -1208.90877942 Ry Harris-Foulkes estimate = -1208.90877943 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-11, avg # of iterations = 2.5 total cpu time spent up to now is 197.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12573 PWs) bands (ev): -71.2158 -71.2158 -71.2142 -71.2142 -71.2133 -71.2133 -71.2116 -71.2116 -41.0152 -41.0152 -41.0130 -41.0130 -41.0095 -41.0095 -41.0037 -41.0037 -39.8587 -39.8587 -39.8573 -39.8573 -39.8532 -39.8532 -39.8492 -39.8492 -39.7661 -39.7661 -39.7634 -39.7634 -39.7493 -39.7493 -39.7452 -39.7452 -17.4779 -17.4779 -17.1247 -17.1247 -17.0115 -17.0115 -17.0003 -17.0003 -16.9847 -16.9847 -16.9460 -16.9460 -16.9373 -16.9373 -16.8340 -16.8340 -0.5142 -0.5142 -0.2473 -0.2473 -0.0376 -0.0376 0.3103 0.3103 0.3791 0.3791 0.5107 0.5107 0.5748 0.5748 0.6022 0.6022 0.6570 0.6570 0.7277 0.7277 0.8012 0.8012 0.8950 0.8950 1.4129 1.4129 1.4487 1.4487 1.5100 1.5100 1.5788 1.5788 1.7201 1.7201 1.9247 1.9247 2.1435 2.1435 2.2122 2.2122 2.2566 2.2566 2.3239 2.3239 2.4186 2.4186 2.6438 2.6438 6.9943 6.9943 7.0344 7.0344 7.0783 7.0783 7.1650 7.1650 7.1903 7.1903 7.2183 7.2183 7.2497 7.2497 7.3241 7.3241 7.4222 7.4222 7.4388 7.4388 7.5160 7.5160 7.5314 7.5314 7.8089 7.8089 8.0743 8.0743 8.1308 8.1308 8.2163 8.2163 8.2536 8.2536 8.2821 8.2821 9.0261 9.0261 9.0780 9.0780 9.1673 9.1673 14.1260 14.1260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9584 0.9584 0.8717 0.8717 0.0228 0.0228 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2138 ( 12599 PWs) bands (ev): -71.2163 -71.2163 -71.2159 -71.2159 -71.2142 -71.2142 -71.2125 -71.2125 -41.0149 -41.0149 -41.0134 -41.0134 -41.0086 -41.0086 -41.0045 -41.0045 -39.8580 -39.8580 -39.8561 -39.8561 -39.8540 -39.8540 -39.8503 -39.8503 -39.7658 -39.7658 -39.7638 -39.7638 -39.7487 -39.7487 -39.7458 -39.7458 -17.4305 -17.4305 -17.1823 -17.1823 -17.0021 -17.0021 -16.9913 -16.9913 -16.9603 -16.9603 -16.9557 -16.9557 -16.9467 -16.9467 -16.8523 -16.8523 -0.3741 -0.3741 -0.0140 -0.0140 0.0545 0.0545 0.3112 0.3112 0.3428 0.3428 0.3654 0.3654 0.5317 0.5317 0.6097 0.6097 0.6304 0.6304 0.7455 0.7455 0.9509 0.9509 1.0026 1.0026 1.2187 1.2187 1.4201 1.4201 1.4941 1.4941 1.5499 1.5499 1.8328 1.8328 1.9599 1.9599 1.9931 1.9931 2.0201 2.0201 2.1164 2.1164 2.2195 2.2195 2.4105 2.4105 2.5853 2.5853 7.0271 7.0271 7.1025 7.1025 7.1375 7.1375 7.1656 7.1656 7.1900 7.1900 7.2764 7.2764 7.2926 7.2926 7.3353 7.3353 7.4172 7.4172 7.4291 7.4291 7.4808 7.4808 7.5092 7.5092 7.8749 7.8749 8.1513 8.1513 8.1787 8.1787 8.1990 8.1990 8.2302 8.2302 8.2518 8.2518 8.8077 8.8077 8.8905 8.8905 9.6762 9.6762 12.5888 12.5888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9708 0.9708 0.9326 0.9326 0.2368 0.2368 0.0370 0.0370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.4276 ( 12608 PWs) bands (ev): -71.2171 -71.2171 -71.2171 -71.2171 -71.2132 -71.2132 -71.2132 -71.2132 -41.0142 -41.0142 -41.0142 -41.0142 -41.0065 -41.0065 -41.0065 -41.0065 -39.8561 -39.8561 -39.8561 -39.8561 -39.8531 -39.8531 -39.8531 -39.8531 -39.7648 -39.7648 -39.7648 -39.7648 -39.7473 -39.7473 -39.7473 -39.7473 -17.3112 -17.3112 -17.3112 -17.3112 -16.9791 -16.9791 -16.9791 -16.9791 -16.9691 -16.9691 -16.9691 -16.9691 -16.9035 -16.9035 -16.9035 -16.9035 -0.0326 -0.0326 -0.0326 -0.0326 0.3076 0.3076 0.3076 0.3076 0.3244 0.3244 0.3244 0.3244 0.5432 0.5432 0.5432 0.5432 0.6353 0.6353 0.6353 0.6353 1.0825 1.0825 1.0825 1.0825 1.1441 1.1441 1.1441 1.1441 1.5779 1.5779 1.5779 1.5779 1.8252 1.8252 1.8252 1.8252 1.9300 1.9300 1.9300 1.9300 2.0513 2.0513 2.0513 2.0513 2.4676 2.4676 2.4676 2.4676 7.1045 7.1045 7.1045 7.1045 7.1774 7.1774 7.1774 7.1774 7.3148 7.3148 7.3148 7.3148 7.3515 7.3515 7.3515 7.3515 7.4086 7.4086 7.4086 7.4086 7.4390 7.4390 7.4390 7.4390 8.0424 8.0424 8.0424 8.0424 8.2111 8.2111 8.2111 8.2111 8.4141 8.4141 8.4141 8.4141 8.4853 8.4853 8.4853 8.4853 10.9480 10.9480 10.9480 10.9480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.9998 0.9842 0.9842 0.9842 0.9842 0.8700 0.8700 0.8700 0.8700 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2314-0.0000 ( 12577 PWs) bands (ev): -71.2159 -71.2159 -71.2143 -71.2143 -71.2130 -71.2130 -71.2127 -71.2127 -41.0143 -41.0143 -41.0117 -41.0117 -41.0103 -41.0103 -41.0051 -41.0051 -39.8587 -39.8587 -39.8576 -39.8576 -39.8527 -39.8527 -39.8499 -39.8499 -39.7631 -39.7631 -39.7610 -39.7610 -39.7513 -39.7513 -39.7482 -39.7482 -17.4221 -17.4221 -17.1177 -17.1177 -17.0989 -17.0989 -16.9876 -16.9876 -16.9725 -16.9725 -16.9512 -16.9512 -16.9223 -16.9223 -16.8492 -16.8492 -0.4523 -0.4523 -0.3360 -0.3360 0.2248 0.2248 0.3375 0.3375 0.4049 0.4049 0.4475 0.4475 0.4573 0.4573 0.7122 0.7122 0.7302 0.7302 0.7790 0.7790 0.8938 0.8938 0.9641 0.9641 1.3604 1.3604 1.3816 1.3816 1.3951 1.3951 1.5859 1.5859 1.8344 1.8344 1.8408 1.8408 1.8610 1.8610 2.1197 2.1197 2.2305 2.2305 2.3504 2.3504 2.3689 2.3689 2.5874 2.5874 6.9353 6.9353 6.9792 6.9792 6.9957 6.9957 7.0873 7.0873 7.2465 7.2465 7.2609 7.2609 7.3521 7.3521 7.3878 7.3878 7.4197 7.4197 7.4284 7.4284 7.5540 7.5540 7.5629 7.5629 7.8772 7.8772 7.9596 7.9596 8.0283 8.0283 8.2132 8.2132 8.3722 8.3722 8.3807 8.3807 9.0305 9.0305 9.0650 9.0650 9.6244 9.6244 12.7476 12.7476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9966 0.9966 0.9650 0.9650 0.9360 0.9360 0.0014 0.0014 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2314 0.2138 ( 12592 PWs) bands (ev): -71.2160 -71.2160 -71.2157 -71.2157 -71.2134 -71.2134 -71.2126 -71.2126 -41.0140 -41.0140 -41.0121 -41.0121 -41.0095 -41.0095 -41.0058 -41.0058 -39.8579 -39.8579 -39.8565 -39.8565 -39.8536 -39.8536 -39.8510 -39.8510 -39.7628 -39.7628 -39.7613 -39.7613 -39.7508 -39.7508 -39.7486 -39.7486 -17.3779 -17.3779 -17.1502 -17.1502 -17.0935 -17.0935 -16.9905 -16.9905 -16.9782 -16.9782 -16.9380 -16.9380 -16.9325 -16.9325 -16.8652 -16.8652 -0.3078 -0.3078 -0.1269 -0.1269 0.2882 0.2882 0.3290 0.3290 0.3595 0.3595 0.4393 0.4393 0.4630 0.4630 0.6467 0.6467 0.7647 0.7647 0.8403 0.8403 0.9662 0.9662 0.9898 0.9898 1.1789 1.1789 1.3644 1.3644 1.4080 1.4080 1.5793 1.5793 1.7563 1.7563 1.8304 1.8304 1.9272 1.9272 1.9635 1.9635 2.0220 2.0220 2.2393 2.2393 2.3638 2.3638 2.5295 2.5295 6.9761 6.9761 7.0194 7.0194 7.0966 7.0966 7.1411 7.1411 7.2365 7.2365 7.3375 7.3375 7.3578 7.3578 7.3913 7.3913 7.4212 7.4212 7.4603 7.4603 7.5040 7.5040 7.5361 7.5361 7.9280 7.9280 7.9919 7.9919 8.0763 8.0763 8.1995 8.1995 8.3460 8.3460 8.3735 8.3735 8.8052 8.8052 8.8579 8.8579 10.1278 10.1278 12.8156 12.8157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9996 0.9996 0.9955 0.9955 0.9610 0.9610 0.5823 0.5823 0.0532 0.0532 0.0053 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2314-0.4276 ( 12540 PWs) bands (ev): -71.2141 -71.2141 -71.2141 -71.2141 -71.2107 -71.2107 -71.2107 -71.2107 -41.0132 -41.0132 -41.0129 -41.0129 -41.0078 -41.0078 -41.0074 -41.0074 -39.8558 -39.8558 -39.8557 -39.8557 -39.8538 -39.8538 -39.8534 -39.8534 -39.7622 -39.7622 -39.7619 -39.7619 -39.7498 -39.7498 -39.7495 -39.7495 -17.2676 -17.2676 -17.2675 -17.2675 -17.0387 -17.0387 -17.0387 -17.0387 -16.9560 -16.9560 -16.9555 -16.9555 -16.9037 -16.9037 -16.9031 -16.9031 0.0367 0.0367 0.0371 0.0371 0.2368 0.2368 0.2405 0.2405 0.4375 0.4375 0.4376 0.4376 0.6086 0.6086 0.6121 0.6121 0.6981 0.6981 0.7022 0.7022 1.0681 1.0681 1.0783 1.0783 1.1522 1.1522 1.1524 1.1524 1.5022 1.5022 1.5113 1.5113 1.6620 1.6620 1.6624 1.6624 1.9485 1.9485 1.9486 1.9486 2.0015 2.0015 2.0025 2.0025 2.4134 2.4134 2.4164 2.4164 7.0328 7.0328 7.0496 7.0496 7.2326 7.2326 7.2487 7.2487 7.3215 7.3215 7.3284 7.3284 7.3623 7.3623 7.3836 7.3836 7.4161 7.4161 7.4257 7.4257 7.5005 7.5005 7.5165 7.5165 8.0479 8.0479 8.0567 8.0567 8.1555 8.1555 8.1645 8.1645 8.4353 8.4353 8.4375 8.4375 8.5262 8.5262 8.5319 8.5319 11.3063 11.3063 11.3079 11.3079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9975 0.9975 0.9729 0.9729 0.9465 0.9465 0.0677 0.0677 0.0220 0.0220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4628 0.0000 ( 12580 PWs) bands (ev): -71.2153 -71.2153 -71.2153 -71.2153 -71.2131 -71.2131 -71.2131 -71.2131 -41.0123 -41.0123 -41.0123 -41.0123 -41.0084 -41.0084 -41.0084 -41.0084 -39.8583 -39.8583 -39.8583 -39.8583 -39.8515 -39.8515 -39.8515 -39.8515 -39.7566 -39.7566 -39.7566 -39.7566 -39.7549 -39.7549 -39.7549 -39.7549 -17.2805 -17.2805 -17.2805 -17.2805 -17.0361 -17.0361 -17.0361 -17.0361 -16.9608 -16.9608 -16.9608 -16.9608 -16.8858 -16.8858 -16.8858 -16.8858 -0.3851 -0.3851 -0.3851 -0.3851 0.3347 0.3347 0.3347 0.3347 0.3803 0.3803 0.3803 0.3803 0.8141 0.8141 0.8141 0.8141 0.8747 0.8747 0.8747 0.8747 1.0236 1.0236 1.0236 1.0236 1.2204 1.2204 1.2204 1.2204 1.2705 1.2705 1.2705 1.2705 1.6330 1.6330 1.6330 1.6330 2.1456 2.1456 2.1456 2.1456 2.1693 2.1693 2.1693 2.1693 2.4783 2.4783 2.4783 2.4783 6.9324 6.9324 6.9324 6.9324 6.9721 6.9721 6.9721 6.9721 7.2977 7.2977 7.2977 7.2977 7.3884 7.3884 7.3884 7.3884 7.4425 7.4425 7.4425 7.4425 7.5967 7.5967 7.5967 7.5967 7.9280 7.9280 7.9280 7.9280 8.0449 8.0449 8.0449 8.0449 8.4382 8.4382 8.4382 8.4382 9.0460 9.0460 9.0460 9.0460 10.9672 10.9672 10.9672 10.9672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9964 0.9964 0.9964 0.9964 0.8376 0.8376 0.8376 0.8376 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4628 0.2138 ( 12560 PWs) bands (ev): -71.2137 -71.2137 -71.2137 -71.2137 -71.2130 -71.2130 -71.2130 -71.2130 -41.0117 -41.0117 -41.0117 -41.0117 -41.0089 -41.0089 -41.0089 -41.0089 -39.8573 -39.8573 -39.8573 -39.8573 -39.8524 -39.8524 -39.8524 -39.8524 -39.7563 -39.7563 -39.7563 -39.7563 -39.7551 -39.7551 -39.7551 -39.7551 -17.2449 -17.2449 -17.2449 -17.2449 -17.0715 -17.0715 -17.0715 -17.0715 -16.9507 -16.9507 -16.9507 -16.9507 -16.8984 -16.8984 -16.8984 -16.8984 -0.2040 -0.2040 -0.2040 -0.2040 0.3494 0.3494 0.3494 0.3494 0.3805 0.3805 0.3805 0.3805 0.7781 0.7781 0.7781 0.7781 0.8909 0.8909 0.8909 0.8909 1.0110 1.0110 1.0110 1.0110 1.2259 1.2259 1.2259 1.2259 1.2938 1.2938 1.2938 1.2938 1.6102 1.6102 1.6102 1.6102 1.9241 1.9241 1.9241 1.9241 2.1720 2.1720 2.1720 2.1720 2.3989 2.3989 2.3989 2.3989 6.9971 6.9971 6.9971 6.9971 7.0534 7.0534 7.0534 7.0534 7.3131 7.3131 7.3131 7.3131 7.4292 7.4292 7.4292 7.4292 7.4693 7.4693 7.4693 7.4693 7.5527 7.5527 7.5527 7.5527 7.9660 7.9660 7.9660 7.9660 8.0710 8.0710 8.0710 8.0710 8.4256 8.4256 8.4256 8.4256 8.8191 8.8191 8.8191 8.8191 11.3815 11.3815 11.3815 11.3815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9323 0.9323 0.9323 0.9323 0.4196 0.4196 0.4196 0.4196 0.0016 0.0016 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4628-0.4276 ( 12496 PWs) bands (ev): -71.2107 -71.2107 -71.2107 -71.2107 -71.2107 -71.2107 -71.2107 -71.2107 -41.0106 -41.0106 -41.0106 -41.0106 -41.0100 -41.0100 -41.0100 -41.0100 -39.8549 -39.8549 -39.8549 -39.8549 -39.8547 -39.8547 -39.8547 -39.8547 -39.7559 -39.7559 -39.7559 -39.7559 -39.7555 -39.7555 -39.7555 -39.7555 -17.1583 -17.1583 -17.1583 -17.1583 -17.1583 -17.1583 -17.1583 -17.1583 -16.9260 -16.9260 -16.9260 -16.9260 -16.9252 -16.9252 -16.9252 -16.9252 0.1746 0.1746 0.1746 0.1746 0.1755 0.1755 0.1755 0.1755 0.5151 0.5151 0.5151 0.5151 0.5159 0.5159 0.5159 0.5159 1.0153 1.0153 1.0153 1.0153 1.0198 1.0198 1.0198 1.0198 1.2623 1.2623 1.2623 1.2623 1.2696 1.2696 1.2696 1.2696 1.6313 1.6313 1.6313 1.6313 1.6365 1.6365 1.6365 1.6365 2.2449 2.2449 2.2449 2.2449 2.2487 2.2487 2.2487 2.2487 7.0970 7.0970 7.0970 7.0970 7.1051 7.1051 7.1051 7.1051 7.3965 7.3965 7.3965 7.3965 7.4014 7.4014 7.4014 7.4014 7.5004 7.5004 7.5004 7.5004 7.5130 7.5130 7.5130 7.5130 8.0915 8.0915 8.0915 8.0915 8.0928 8.0928 8.0928 8.0928 8.4879 8.4879 8.4879 8.4879 8.4941 8.4941 8.4941 8.4941 12.3511 12.3519 12.3523 12.3531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9934 0.9934 0.9934 0.9934 0.9907 0.9907 0.9907 0.9907 0.0682 0.0682 0.0682 0.0682 0.0283 0.0283 0.0283 0.0283 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 12589 PWs) bands (ev): -71.2167 -71.2167 -71.2166 -71.2166 -71.2138 -71.2138 -71.2104 -71.2104 -41.0149 -41.0149 -41.0132 -41.0132 -41.0090 -41.0090 -41.0042 -41.0042 -39.8582 -39.8582 -39.8566 -39.8566 -39.8537 -39.8537 -39.8500 -39.8500 -39.7658 -39.7658 -39.7636 -39.7636 -39.7489 -39.7489 -39.7457 -39.7457 -17.4346 -17.4346 -17.1105 -17.1105 -17.0446 -17.0446 -17.0087 -17.0087 -16.9869 -16.9869 -16.9551 -16.9551 -16.9353 -16.9353 -16.8448 -16.8448 -0.3634 -0.3634 -0.2541 -0.2541 -0.1321 -0.1321 0.3733 0.3733 0.3951 0.3951 0.4155 0.4155 0.4950 0.4950 0.5960 0.5960 0.7429 0.7429 0.8036 0.8036 0.8465 0.8465 0.8537 0.8537 1.3404 1.3404 1.4818 1.4818 1.5418 1.5418 1.5853 1.5853 1.7502 1.7502 1.8352 1.8352 2.1185 2.1185 2.1660 2.1660 2.2084 2.2084 2.3269 2.3269 2.4137 2.4137 2.5901 2.5901 7.0510 7.0510 7.0559 7.0559 7.1050 7.1050 7.1925 7.1925 7.1991 7.1991 7.2775 7.2775 7.2877 7.2877 7.3436 7.3436 7.3796 7.3796 7.4351 7.4351 7.4921 7.4921 7.5266 7.5266 7.8280 7.8280 8.1003 8.1003 8.2002 8.2002 8.2234 8.2234 8.2402 8.2402 8.2734 8.2734 8.9217 8.9217 8.9788 8.9788 9.5521 9.5521 13.5048 13.5048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9981 0.9981 0.8991 0.8991 0.1190 0.1190 0.0106 0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.2138 ( 12571 PWs) bands (ev): -71.2161 -71.2161 -71.2161 -71.2161 -71.2122 -71.2122 -71.2105 -71.2105 -41.0148 -41.0148 -41.0134 -41.0134 -41.0083 -41.0083 -41.0049 -41.0049 -39.8576 -39.8576 -39.8557 -39.8557 -39.8543 -39.8543 -39.8508 -39.8508 -39.7655 -39.7655 -39.7639 -39.7639 -39.7484 -39.7484 -39.7461 -39.7461 -17.3914 -17.3914 -17.1643 -17.1643 -17.0341 -17.0341 -16.9962 -16.9962 -16.9836 -16.9836 -16.9501 -16.9501 -16.9445 -16.9445 -16.8605 -16.8605 -0.2738 -0.2738 -0.0659 -0.0659 -0.0520 -0.0520 0.2860 0.2860 0.3331 0.3331 0.3988 0.3988 0.5242 0.5242 0.6907 0.6907 0.7278 0.7278 0.7512 0.7512 0.8988 0.8988 1.0005 1.0005 1.2336 1.2336 1.3975 1.3975 1.5246 1.5246 1.5691 1.5691 1.7939 1.7939 1.8261 1.8261 2.0735 2.0735 2.0986 2.0986 2.1338 2.1338 2.2565 2.2565 2.2865 2.2865 2.5146 2.5146 7.0538 7.0538 7.0929 7.0929 7.1332 7.1332 7.1798 7.1798 7.2160 7.2160 7.3112 7.3112 7.3294 7.3294 7.3546 7.3546 7.3789 7.3789 7.4181 7.4181 7.4747 7.4747 7.5209 7.5209 7.8727 7.8727 8.1387 8.1387 8.1590 8.1590 8.2196 8.2196 8.2632 8.2632 8.3271 8.3271 8.7345 8.7345 8.8527 8.8527 10.0766 10.0766 12.8187 12.8187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9982 0.9982 0.9689 0.9689 0.3264 0.3264 0.0160 0.0160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.4276 ( 12576 PWs) bands (ev): -71.2153 -71.2153 -71.2153 -71.2153 -71.2125 -71.2125 -71.2125 -71.2125 -41.0147 -41.0147 -41.0136 -41.0136 -41.0067 -41.0067 -41.0063 -41.0063 -39.8564 -39.8564 -39.8557 -39.8557 -39.8537 -39.8537 -39.8525 -39.8525 -39.7650 -39.7650 -39.7645 -39.7645 -39.7477 -39.7477 -39.7468 -39.7468 -17.2825 -17.2825 -17.2825 -17.2825 -17.0070 -17.0070 -17.0070 -17.0070 -16.9705 -16.9705 -16.9701 -16.9701 -16.9050 -16.9050 -16.9041 -16.9041 -0.0808 -0.0808 -0.0803 -0.0803 0.2396 0.2396 0.2446 0.2446 0.3925 0.3925 0.3925 0.3925 0.4683 0.4683 0.4794 0.4794 0.7553 0.7553 0.7570 0.7570 1.0542 1.0542 1.0655 1.0655 1.2388 1.2388 1.2546 1.2546 1.5244 1.5244 1.5337 1.5337 1.7533 1.7533 1.7637 1.7637 2.0208 2.0208 2.0211 2.0211 2.0985 2.0985 2.1042 2.1042 2.3624 2.3624 2.3668 2.3668 7.0900 7.0900 7.0918 7.0918 7.1366 7.1366 7.1480 7.1480 7.3086 7.3086 7.3174 7.3174 7.3373 7.3373 7.3746 7.3746 7.4146 7.4146 7.4309 7.4309 7.4424 7.4424 7.4700 7.4700 7.9834 7.9834 7.9889 7.9889 8.2056 8.2056 8.2222 8.2222 8.3969 8.3969 8.4092 8.4092 8.5692 8.5692 8.5800 8.5800 11.2953 11.2953 11.2960 11.2960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9987 0.9987 0.9758 0.9758 0.9239 0.9239 0.8389 0.8389 0.4060 0.4060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2314-0.0000 ( 12586 PWs) bands (ev): -71.2152 -71.2152 -71.2152 -71.2152 -71.2135 -71.2135 -71.2132 -71.2132 -41.0141 -41.0141 -41.0120 -41.0120 -41.0098 -41.0098 -41.0056 -41.0056 -39.8581 -39.8581 -39.8570 -39.8570 -39.8533 -39.8533 -39.8507 -39.8507 -39.7629 -39.7629 -39.7612 -39.7612 -39.7510 -39.7510 -39.7484 -39.7484 -17.3825 -17.3825 -17.1019 -17.1019 -17.0849 -17.0849 -17.0282 -17.0282 -16.9675 -16.9675 -16.9604 -16.9604 -16.9389 -16.9389 -16.8609 -16.8609 -0.3369 -0.3369 -0.3269 -0.3269 0.0828 0.0828 0.3352 0.3352 0.3388 0.3388 0.4861 0.4861 0.5029 0.5029 0.6327 0.6327 0.7916 0.7916 0.9087 0.9087 0.9348 0.9348 0.9424 0.9424 1.2507 1.2507 1.4210 1.4210 1.4282 1.4282 1.4783 1.4783 1.7820 1.7820 1.8188 1.8188 1.9078 1.9078 2.1436 2.1436 2.2035 2.2035 2.2888 2.2888 2.4425 2.4425 2.5643 2.5643 6.9667 6.9667 7.0040 7.0040 7.0401 7.0401 7.1344 7.1344 7.2653 7.2653 7.2832 7.2832 7.3570 7.3570 7.3935 7.3935 7.4113 7.4113 7.4365 7.4365 7.5123 7.5123 7.5477 7.5477 7.8773 7.8773 8.0201 8.0201 8.0763 8.0763 8.2001 8.2001 8.3328 8.3328 8.3436 8.3436 8.9247 8.9247 8.9692 8.9692 10.0421 10.0421 12.9575 12.9575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9948 0.9948 0.9808 0.9808 0.8894 0.8894 0.0298 0.0298 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2314 0.2138 ( 12577 PWs) bands (ev): -71.2155 -71.2155 -71.2155 -71.2155 -71.2128 -71.2128 -71.2119 -71.2119 -41.0139 -41.0139 -41.0122 -41.0122 -41.0092 -41.0092 -41.0062 -41.0062 -39.8575 -39.8575 -39.8561 -39.8561 -39.8539 -39.8539 -39.8515 -39.8515 -39.7626 -39.7626 -39.7614 -39.7614 -39.7506 -39.7506 -39.7488 -39.7488 -17.3423 -17.3423 -17.1338 -17.1338 -17.0802 -17.0802 -17.0209 -17.0209 -16.9744 -16.9744 -16.9571 -16.9571 -16.9449 -16.9449 -16.8758 -16.8758 -0.2398 -0.2398 -0.1618 -0.1618 0.1024 0.1024 0.2690 0.2690 0.3795 0.3795 0.4932 0.4932 0.5727 0.5727 0.6806 0.6806 0.7912 0.7912 0.8664 0.8664 0.8860 0.8860 1.0568 1.0568 1.1819 1.1819 1.3708 1.3708 1.4166 1.4166 1.4940 1.4940 1.7372 1.7372 1.8649 1.8649 1.8974 1.8974 2.0247 2.0247 2.1009 2.1009 2.1945 2.1945 2.3415 2.3415 2.5020 2.5020 6.9765 6.9765 7.0384 7.0384 7.1086 7.1086 7.1845 7.1845 7.2393 7.2393 7.2958 7.2958 7.3557 7.3557 7.3851 7.3851 7.4209 7.4209 7.4438 7.4438 7.4980 7.4980 7.5299 7.5299 7.8918 7.8918 8.0693 8.0693 8.1046 8.1046 8.1857 8.1857 8.3167 8.3167 8.3861 8.3861 8.7552 8.7552 8.8404 8.8404 10.5108 10.5108 13.0054 13.0054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9972 0.9972 0.9621 0.9621 0.8240 0.8240 0.0806 0.0806 0.0083 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2314-0.4276 ( 12570 PWs) bands (ev): -71.2160 -71.2160 -71.2160 -71.2160 -71.2113 -71.2113 -71.2113 -71.2113 -41.0135 -41.0135 -41.0125 -41.0125 -41.0079 -41.0079 -41.0074 -41.0074 -39.8562 -39.8562 -39.8553 -39.8553 -39.8543 -39.8543 -39.8531 -39.8531 -39.7622 -39.7622 -39.7618 -39.7618 -39.7501 -39.7501 -39.7493 -39.7493 -17.2428 -17.2428 -17.2404 -17.2404 -17.0371 -17.0371 -17.0314 -17.0314 -16.9793 -16.9793 -16.9775 -16.9775 -16.9148 -16.9148 -16.9101 -16.9101 -0.0570 -0.0570 -0.0122 -0.0122 0.1347 0.1347 0.1658 0.1658 0.4592 0.4592 0.5728 0.5728 0.5994 0.5994 0.6933 0.6933 0.7439 0.7439 0.7464 0.7464 0.9862 0.9862 1.0638 1.0638 1.2203 1.2203 1.2713 1.2713 1.3698 1.3698 1.5411 1.5411 1.6666 1.6666 1.7955 1.7955 1.8806 1.8806 1.9574 1.9574 1.9845 1.9845 2.2012 2.2012 2.2155 2.2155 2.4296 2.4296 6.9947 6.9947 7.0536 7.0536 7.1626 7.1626 7.2127 7.2127 7.3104 7.3104 7.3309 7.3309 7.3509 7.3509 7.3717 7.3717 7.3911 7.3911 7.4488 7.4488 7.4921 7.4921 7.4990 7.4990 7.9283 7.9283 8.0500 8.0500 8.1332 8.1332 8.1846 8.1846 8.3423 8.3423 8.5344 8.5344 8.5460 8.5460 8.6318 8.6318 11.5790 11.5790 11.6766 11.6766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.9989 0.9989 0.9956 0.9956 0.7647 0.7647 0.1192 0.1192 0.0753 0.0753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4628 0.0000 ( 12608 PWs) bands (ev): -71.2158 -71.2158 -71.2158 -71.2158 -71.2148 -71.2148 -71.2148 -71.2148 -41.0120 -41.0120 -41.0119 -41.0119 -41.0088 -41.0088 -41.0088 -41.0088 -39.8577 -39.8577 -39.8577 -39.8577 -39.8521 -39.8521 -39.8521 -39.8521 -39.7565 -39.7565 -39.7564 -39.7564 -39.7551 -39.7551 -39.7550 -39.7550 -17.2511 -17.2511 -17.2507 -17.2507 -17.0232 -17.0232 -17.0228 -17.0228 -16.9915 -16.9915 -16.9908 -16.9908 -16.9000 -16.9000 -16.8997 -16.8997 -0.3404 -0.3404 -0.3395 -0.3395 0.2579 0.2579 0.2623 0.2623 0.4113 0.4113 0.4280 0.4280 0.7548 0.7548 0.7692 0.7692 0.8306 0.8306 0.8326 0.8326 1.0507 1.0507 1.0527 1.0527 1.2003 1.2003 1.2051 1.2051 1.3462 1.3462 1.3476 1.3476 1.6452 1.6452 1.6489 1.6489 2.0514 2.0514 2.0581 2.0581 2.2020 2.2020 2.2055 2.2055 2.5136 2.5136 2.5216 2.5216 6.9541 6.9541 6.9626 6.9626 7.0212 7.0212 7.0267 7.0267 7.2937 7.2937 7.3029 7.3029 7.3759 7.3759 7.4045 7.4045 7.4382 7.4382 7.4455 7.4455 7.5449 7.5449 7.5519 7.5519 7.9776 7.9776 7.9897 7.9897 8.0285 8.0285 8.0344 8.0344 8.3806 8.3806 8.3880 8.3880 8.9341 8.9341 8.9393 8.9393 11.3068 11.3068 11.3075 11.3075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.9883 0.9883 0.8765 0.8765 0.8054 0.8054 0.0028 0.0028 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4628 0.2138 ( 12564 PWs) bands (ev): -71.2136 -71.2136 -71.2136 -71.2136 -71.2134 -71.2134 -71.2134 -71.2134 -41.0115 -41.0115 -41.0115 -41.0115 -41.0092 -41.0092 -41.0092 -41.0092 -39.8569 -39.8569 -39.8569 -39.8569 -39.8529 -39.8529 -39.8528 -39.8528 -39.7563 -39.7563 -39.7562 -39.7562 -39.7553 -39.7553 -39.7552 -39.7552 -17.2190 -17.2190 -17.2186 -17.2186 -17.0601 -17.0601 -17.0598 -17.0598 -16.9749 -16.9749 -16.9748 -16.9748 -16.9136 -16.9136 -16.9133 -16.9133 -0.2069 -0.2069 -0.2058 -0.2058 0.2332 0.2332 0.2346 0.2346 0.4793 0.4793 0.4918 0.4918 0.7201 0.7201 0.7274 0.7274 0.8293 0.8293 0.8337 0.8337 1.0602 1.0602 1.0640 1.0640 1.2305 1.2305 1.2329 1.2329 1.4019 1.4019 1.4048 1.4048 1.5769 1.5769 1.5791 1.5791 2.0223 2.0223 2.0248 2.0248 2.0463 2.0463 2.0478 2.0478 2.4430 2.4430 2.4500 2.4500 6.9866 6.9866 6.9938 6.9938 7.0968 7.0968 7.0980 7.0980 7.2618 7.2618 7.2857 7.2857 7.3986 7.3986 7.4040 7.4040 7.4683 7.4683 7.4707 7.4707 7.5312 7.5312 7.5354 7.5354 7.9623 7.9623 7.9717 7.9717 8.1101 8.1101 8.1137 8.1137 8.3803 8.3803 8.3826 8.3826 8.7996 8.7996 8.8023 8.8023 11.6824 11.6824 11.6829 11.6829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9924 0.9924 0.9887 0.9887 0.4362 0.4362 0.3943 0.3943 0.0075 0.0075 0.0055 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4628-0.4276 ( 12548 PWs) bands (ev): -71.2128 -71.2128 -71.2128 -71.2128 -71.2128 -71.2128 -71.2128 -71.2128 -41.0108 -41.0108 -41.0108 -41.0108 -41.0099 -41.0099 -41.0099 -41.0099 -39.8554 -39.8554 -39.8554 -39.8554 -39.8543 -39.8543 -39.8543 -39.8543 -39.7559 -39.7559 -39.7559 -39.7559 -39.7555 -39.7555 -39.7555 -39.7555 -17.1406 -17.1406 -17.1406 -17.1406 -17.1399 -17.1399 -17.1399 -17.1399 -16.9449 -16.9449 -16.9449 -16.9449 -16.9436 -16.9436 -16.9436 -16.9436 0.0147 0.0147 0.0147 0.0147 0.1190 0.1190 0.1190 0.1190 0.6227 0.6227 0.6227 0.6227 0.6318 0.6318 0.6318 0.6318 0.9022 0.9022 0.9022 0.9022 0.9954 0.9954 0.9954 0.9954 1.2724 1.2724 1.2724 1.2724 1.4662 1.4662 1.4662 1.4662 1.4954 1.4954 1.4954 1.4954 1.8543 1.8543 1.8543 1.8543 2.0202 2.0202 2.0202 2.0202 2.3712 2.3712 2.3712 2.3712 7.0442 7.0442 7.0442 7.0442 7.1031 7.1031 7.1031 7.1031 7.3481 7.3481 7.3481 7.3481 7.3997 7.3997 7.3997 7.3997 7.4685 7.4685 7.4685 7.4685 7.4862 7.4862 7.4862 7.4862 7.9914 7.9914 7.9914 7.9914 8.1102 8.1102 8.1102 8.1102 8.4285 8.4285 8.4285 8.4285 8.6442 8.6442 8.6442 8.6442 12.4987 12.4988 12.4988 12.4990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.9998 0.9917 0.9917 0.9917 0.9917 0.4329 0.4329 0.4329 0.4329 0.1719 0.1719 0.1719 0.1719 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 12564 PWs) bands (ev): -71.2152 -71.2152 -71.2140 -71.2140 -71.2129 -71.2129 -71.2117 -71.2117 -41.0144 -41.0144 -41.0138 -41.0138 -41.0075 -41.0075 -41.0057 -41.0057 -39.8568 -39.8568 -39.8552 -39.8552 -39.8544 -39.8544 -39.8519 -39.8519 -39.7652 -39.7652 -39.7643 -39.7643 -39.7479 -39.7479 -39.7466 -39.7466 -17.3197 -17.3197 -17.1754 -17.1754 -17.0561 -17.0561 -17.0024 -17.0024 -17.0004 -17.0004 -16.9932 -16.9932 -16.9074 -16.9074 -16.8728 -16.8728 -0.2561 -0.2561 -0.2332 -0.2332 -0.0236 -0.0236 0.2421 0.2421 0.2946 0.2946 0.3298 0.3298 0.6328 0.6328 0.7476 0.7476 0.7682 0.7682 0.8569 0.8569 0.9217 0.9217 0.9362 0.9362 1.1871 1.1871 1.3208 1.3208 1.5289 1.5289 1.5905 1.5905 1.6605 1.6605 1.7942 1.7942 1.9315 1.9315 1.9743 1.9743 2.3085 2.3085 2.4577 2.4577 2.4750 2.4750 2.5183 2.5183 7.1391 7.1391 7.1531 7.1531 7.1663 7.1663 7.2302 7.2302 7.2563 7.2563 7.2910 7.2910 7.3393 7.3393 7.3511 7.3511 7.3904 7.3904 7.3972 7.3972 7.4475 7.4475 7.4901 7.4901 7.9410 7.9410 8.1072 8.1072 8.1748 8.1748 8.1961 8.1961 8.4141 8.4141 8.4347 8.4347 8.6785 8.6785 8.7324 8.7324 10.5957 10.5957 11.9915 11.9915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.9958 0.9958 0.9931 0.9931 0.7817 0.7817 0.1353 0.1353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.2138 ( 12561 PWs) bands (ev): -71.2162 -71.2162 -71.2156 -71.2156 -71.2112 -71.2112 -71.2106 -71.2106 -41.0147 -41.0147 -41.0134 -41.0134 -41.0073 -41.0073 -41.0059 -41.0059 -39.8567 -39.8567 -39.8552 -39.8552 -39.8544 -39.8544 -39.8521 -39.8521 -39.7651 -39.7651 -39.7643 -39.7643 -39.7479 -39.7479 -39.7466 -39.7466 -17.2878 -17.2878 -17.1639 -17.1639 -17.0943 -17.0943 -17.0376 -17.0376 -16.9810 -16.9810 -16.9627 -16.9627 -16.9179 -16.9179 -16.8852 -16.8852 -0.1926 -0.1926 -0.1788 -0.1788 0.0435 0.0435 0.1808 0.1808 0.3398 0.3398 0.3997 0.3997 0.5087 0.5087 0.6392 0.6392 0.7926 0.7926 0.8648 0.8648 0.9927 0.9927 1.1371 1.1371 1.1917 1.1917 1.4346 1.4346 1.5136 1.5136 1.5442 1.5442 1.6184 1.6184 1.7289 1.7289 1.9794 1.9794 2.0154 2.0154 2.1863 2.1863 2.3493 2.3493 2.3608 2.3608 2.4079 2.4079 7.0742 7.0742 7.1125 7.1125 7.1485 7.1485 7.1683 7.1683 7.2613 7.2613 7.2954 7.2954 7.3338 7.3338 7.3681 7.3681 7.4022 7.4022 7.4229 7.4229 7.4458 7.4458 7.5166 7.5166 7.9126 7.9126 8.0103 8.0103 8.2102 8.2102 8.2309 8.2309 8.3288 8.3288 8.5181 8.5181 8.5706 8.5706 8.7674 8.7674 11.0763 11.0763 12.3925 12.3925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9992 0.9992 0.9901 0.9901 0.9562 0.9562 0.8017 0.8017 0.0218 0.0218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.4276 ( 12578 PWs) bands (ev): -71.2169 -71.2169 -71.2169 -71.2169 -71.2111 -71.2111 -71.2111 -71.2111 -41.0150 -41.0150 -41.0131 -41.0131 -41.0070 -41.0070 -41.0063 -41.0063 -39.8566 -39.8566 -39.8553 -39.8553 -39.8544 -39.8544 -39.8523 -39.8523 -39.7650 -39.7650 -39.7643 -39.7643 -39.7480 -39.7480 -39.7466 -39.7466 -17.2100 -17.2100 -17.2099 -17.2099 -17.0891 -17.0891 -17.0891 -17.0891 -16.9489 -16.9489 -16.9488 -16.9488 -16.9199 -16.9199 -16.9177 -16.9177 -0.1348 -0.1348 -0.1306 -0.1306 0.2101 0.2101 0.2180 0.2180 0.3337 0.3337 0.3446 0.3446 0.4216 0.4216 0.4391 0.4391 0.8945 0.8945 0.9126 0.9126 1.2416 1.2416 1.2471 1.2471 1.3510 1.3510 1.3708 1.3708 1.4801 1.4801 1.4851 1.4851 1.5602 1.5602 1.5647 1.5647 2.0376 2.0376 2.0416 2.0416 2.1686 2.1686 2.1714 2.1714 2.2613 2.2613 2.2651 2.2651 7.0422 7.0422 7.0725 7.0725 7.1086 7.1086 7.1125 7.1125 7.2533 7.2533 7.2553 7.2553 7.3451 7.3451 7.3660 7.3660 7.4313 7.4313 7.4341 7.4341 7.4731 7.4731 7.5067 7.5067 7.9255 7.9255 7.9309 7.9309 8.2325 8.2325 8.2561 8.2561 8.3233 8.3233 8.3478 8.3478 8.7098 8.7098 8.7271 8.7271 12.1511 12.1511 12.1522 12.1522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9993 0.9993 0.9219 0.9219 0.9054 0.9054 0.3532 0.3532 0.0441 0.0441 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2314-0.0000 ( 12577 PWs) bands (ev): -71.2160 -71.2160 -71.2151 -71.2151 -71.2127 -71.2127 -71.2125 -71.2125 -41.0134 -41.0134 -41.0126 -41.0126 -41.0085 -41.0085 -41.0069 -41.0069 -39.8566 -39.8566 -39.8551 -39.8551 -39.8546 -39.8546 -39.8526 -39.8526 -39.7624 -39.7624 -39.7617 -39.7617 -39.7502 -39.7502 -39.7492 -39.7492 -17.2775 -17.2775 -17.1457 -17.1457 -17.0604 -17.0604 -17.0349 -17.0349 -17.0090 -17.0090 -16.9824 -16.9824 -16.9298 -16.9298 -16.8917 -16.8917 -0.2626 -0.2626 -0.1140 -0.1140 -0.0671 -0.0671 0.1810 0.1810 0.3233 0.3233 0.3867 0.3867 0.6515 0.6515 0.7466 0.7466 0.8555 0.8555 0.8765 0.8765 0.9350 0.9350 1.0554 1.0554 1.0867 1.0867 1.2104 1.2104 1.5399 1.5399 1.5568 1.5568 1.6956 1.6956 1.8113 1.8113 1.8749 1.8749 1.9232 1.9232 2.2846 2.2846 2.4259 2.4259 2.4513 2.4513 2.5093 2.5093 7.0597 7.0597 7.0933 7.0933 7.1210 7.1210 7.1924 7.1924 7.2869 7.2869 7.3137 7.3137 7.3407 7.3407 7.3650 7.3650 7.4115 7.4115 7.4386 7.4386 7.4717 7.4717 7.4864 7.4864 7.9572 7.9572 8.0771 8.0771 8.1131 8.1131 8.1556 8.1556 8.3987 8.3987 8.4317 8.4317 8.6698 8.6698 8.7202 8.7202 11.0698 11.0698 12.4302 12.4302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9993 0.9993 0.9806 0.9806 0.8735 0.8735 0.3762 0.3762 0.1706 0.1706 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2314 0.2138 ( 12561 PWs) bands (ev): -71.2154 -71.2154 -71.2147 -71.2147 -71.2126 -71.2126 -71.2111 -71.2111 -41.0136 -41.0136 -41.0123 -41.0123 -41.0084 -41.0084 -41.0071 -41.0071 -39.8565 -39.8565 -39.8551 -39.8551 -39.8547 -39.8547 -39.8527 -39.8527 -39.7623 -39.7623 -39.7617 -39.7617 -39.7502 -39.7502 -39.7492 -39.7492 -17.2480 -17.2480 -17.1343 -17.1343 -17.0763 -17.0763 -17.0533 -17.0533 -16.9948 -16.9948 -16.9787 -16.9787 -16.9436 -16.9436 -16.9055 -16.9055 -0.1980 -0.1980 -0.1091 -0.1091 -0.0226 -0.0226 0.1521 0.1521 0.3757 0.3757 0.4408 0.4408 0.6547 0.6547 0.7622 0.7622 0.8385 0.8385 0.8716 0.8716 0.9374 0.9374 1.0842 1.0842 1.1762 1.1762 1.2790 1.2790 1.5213 1.5213 1.5505 1.5505 1.6527 1.6527 1.8347 1.8347 1.8690 1.8690 1.9130 1.9130 2.1639 2.1639 2.3088 2.3088 2.3655 2.3655 2.4152 2.4152 7.0199 7.0199 7.0727 7.0727 7.1170 7.1170 7.1530 7.1530 7.2555 7.2555 7.3166 7.3166 7.3534 7.3534 7.3839 7.3839 7.4103 7.4103 7.4363 7.4363 7.4656 7.4656 7.4978 7.4978 7.9156 7.9156 7.9915 7.9915 8.1459 8.1459 8.1723 8.1723 8.3627 8.3627 8.5484 8.5484 8.5918 8.5918 8.7598 8.7598 11.4807 11.4807 12.7656 12.7656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9974 0.9974 0.9821 0.9821 0.8904 0.8904 0.4870 0.4870 0.0813 0.0813 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2314-0.4276 ( 12552 PWs) bands (ev): -71.2150 -71.2150 -71.2150 -71.2150 -71.2111 -71.2111 -71.2111 -71.2111 -41.0138 -41.0138 -41.0121 -41.0121 -41.0081 -41.0081 -41.0073 -41.0073 -39.8564 -39.8564 -39.8550 -39.8550 -39.8547 -39.8547 -39.8528 -39.8528 -39.7622 -39.7622 -39.7617 -39.7617 -39.7502 -39.7502 -39.7491 -39.7491 -17.1781 -17.1781 -17.1742 -17.1742 -17.0782 -17.0782 -17.0723 -17.0723 -16.9786 -16.9786 -16.9747 -16.9747 -16.9437 -16.9437 -16.9379 -16.9379 -0.1235 -0.1235 -0.1106 -0.1106 0.0411 0.0411 0.0911 0.0911 0.5090 0.5090 0.5231 0.5231 0.5781 0.5781 0.6476 0.6476 0.8555 0.8555 0.9436 0.9436 1.0245 1.0245 1.1346 1.1346 1.2895 1.2895 1.3332 1.3332 1.4613 1.4613 1.5383 1.5383 1.5851 1.5851 1.7887 1.7887 1.8549 1.8549 1.9036 1.9036 2.0782 2.0782 2.2129 2.2129 2.2706 2.2706 2.3104 2.3104 6.9940 6.9940 7.0427 7.0427 7.0697 7.0697 7.1019 7.1019 7.2773 7.2773 7.2882 7.2882 7.3562 7.3562 7.3995 7.3995 7.4331 7.4331 7.4398 7.4398 7.4682 7.4682 7.4874 7.4874 7.8989 7.8989 7.9426 7.9426 8.1341 8.1341 8.1782 8.1782 8.3874 8.3874 8.4945 8.4945 8.6924 8.6924 8.7448 8.7448 12.3888 12.3888 12.4984 12.4984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9918 0.9918 0.9119 0.9119 0.8628 0.8628 0.4396 0.4396 0.1598 0.1598 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.4628 0.0000 ( 12556 PWs) bands (ev): -71.2149 -71.2149 -71.2149 -71.2149 -71.2120 -71.2120 -71.2120 -71.2120 -41.0110 -41.0110 -41.0109 -41.0109 -41.0098 -41.0098 -41.0097 -41.0097 -39.8560 -39.8560 -39.8559 -39.8559 -39.8538 -39.8538 -39.8537 -39.8537 -39.7561 -39.7561 -39.7559 -39.7559 -39.7555 -39.7555 -39.7553 -39.7553 -17.1731 -17.1731 -17.1725 -17.1725 -17.0753 -17.0753 -17.0745 -17.0745 -16.9836 -16.9836 -16.9825 -16.9825 -16.9375 -16.9375 -16.9367 -16.9367 -0.1874 -0.1874 -0.1865 -0.1865 0.0566 0.0566 0.0569 0.0569 0.4768 0.4768 0.4848 0.4848 0.6255 0.6255 0.6282 0.6282 0.8326 0.8326 0.8421 0.8421 0.9853 0.9853 0.9889 0.9889 1.3804 1.3804 1.3805 1.3805 1.4542 1.4542 1.4567 1.4567 1.6422 1.6422 1.6451 1.6451 1.8361 1.8361 1.8441 1.8441 2.3455 2.3455 2.3505 2.3505 2.4839 2.4839 2.4915 2.4915 7.0598 7.0598 7.0744 7.0744 7.1138 7.1138 7.1178 7.1178 7.2752 7.2752 7.2990 7.2990 7.3353 7.3353 7.3619 7.3619 7.4597 7.4597 7.4613 7.4613 7.5029 7.5029 7.5054 7.5054 8.0187 8.0187 8.0227 8.0227 8.0695 8.0695 8.0804 8.0804 8.4239 8.4239 8.4257 8.4257 8.6835 8.6835 8.6921 8.6921 12.1956 12.1956 12.1976 12.1976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9995 0.9995 0.5942 0.5942 0.5639 0.5639 0.0577 0.0577 0.0484 0.0484 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.4628 0.2138 ( 12562 PWs) bands (ev): -71.2137 -71.2137 -71.2137 -71.2137 -71.2134 -71.2134 -71.2134 -71.2134 -41.0110 -41.0110 -41.0109 -41.0109 -41.0098 -41.0098 -41.0097 -41.0097 -39.8559 -39.8559 -39.8559 -39.8559 -39.8539 -39.8539 -39.8539 -39.8539 -39.7560 -39.7560 -39.7559 -39.7559 -39.7555 -39.7555 -39.7554 -39.7554 -17.1507 -17.1507 -17.1501 -17.1501 -17.0717 -17.0717 -17.0712 -17.0712 -16.9950 -16.9950 -16.9943 -16.9943 -16.9531 -16.9531 -16.9524 -16.9524 -0.1429 -0.1429 -0.1422 -0.1422 0.0334 0.0334 0.0335 0.0335 0.5535 0.5535 0.5584 0.5584 0.6623 0.6623 0.6652 0.6652 0.8526 0.8526 0.8580 0.8580 1.0261 1.0261 1.0296 1.0296 1.3545 1.3545 1.3561 1.3561 1.4675 1.4675 1.4678 1.4678 1.6110 1.6110 1.6170 1.6170 1.8286 1.8286 1.8346 1.8346 2.2376 2.2376 2.2408 2.2408 2.4037 2.4037 2.4105 2.4105 7.0231 7.0231 7.0294 7.0294 7.0995 7.0995 7.1015 7.1015 7.2739 7.2739 7.2906 7.2906 7.3547 7.3547 7.3549 7.3549 7.4523 7.4523 7.4615 7.4615 7.4793 7.4793 7.4874 7.4874 7.9717 7.9717 7.9805 7.9805 8.0548 8.0548 8.0591 8.0591 8.4943 8.4943 8.4977 8.4977 8.6876 8.6876 8.6915 8.6915 12.5072 12.5072 12.5088 12.5088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9997 0.9997 0.7157 0.7157 0.5614 0.5614 0.2565 0.2565 0.1604 0.1604 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.4628-0.4276 ( 12580 PWs) bands (ev): -71.2142 -71.2142 -71.2142 -71.2142 -71.2142 -71.2142 -71.2142 -71.2142 -41.0110 -41.0110 -41.0110 -41.0110 -41.0098 -41.0098 -41.0098 -41.0098 -39.8558 -39.8558 -39.8558 -39.8558 -39.8540 -39.8540 -39.8540 -39.8540 -39.7559 -39.7559 -39.7559 -39.7559 -39.7555 -39.7555 -39.7555 -39.7555 -17.1000 -17.1000 -17.1000 -17.1000 -17.0993 -17.0993 -17.0993 -17.0993 -16.9867 -16.9867 -16.9867 -16.9867 -16.9848 -16.9848 -16.9848 -16.9848 -0.0788 -0.0788 -0.0788 -0.0788 -0.0196 -0.0196 -0.0196 -0.0196 0.6703 0.6703 0.6703 0.6703 0.7624 0.7624 0.7624 0.7624 0.8358 0.8358 0.8358 0.8358 1.0091 1.0091 1.0091 1.0091 1.3506 1.3506 1.3506 1.3506 1.4933 1.4933 1.4933 1.4933 1.5897 1.5897 1.5897 1.5897 1.7828 1.7828 1.7828 1.7828 2.1364 2.1364 2.1364 2.1364 2.3294 2.3294 2.3294 2.3294 7.0039 7.0039 7.0039 7.0039 7.0393 7.0393 7.0393 7.0393 7.3060 7.3060 7.3060 7.3060 7.3453 7.3453 7.3453 7.3453 7.4541 7.4541 7.4541 7.4541 7.4689 7.4689 7.4689 7.4689 7.9620 7.9620 7.9620 7.9620 8.0077 8.0077 8.0077 8.0077 8.5763 8.5763 8.5763 8.5763 8.6748 8.6748 8.6748 8.6748 13.1605 13.1605 13.1606 13.1606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.9998 0.6880 0.6880 0.6880 0.6880 0.4257 0.4257 0.4257 0.4257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.4648 ev ! total energy = -1208.90877943 Ry Harris-Foulkes estimate = -1208.90877943 Ry estimated scf accuracy < 7.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -703.26334450 Ry hartree contribution = 400.24292787 Ry xc contribution = -167.11640693 Ry ewald contribution = -738.76935943 Ry smearing contrib. (-TS) = -0.00259644 Ry convergence has been achieved in 13 iterations Writing output data file MnF2.save init_run : 4.73s CPU 4.86s WALL ( 1 calls) electrons : 185.97s CPU 192.64s WALL ( 1 calls) Called by init_run: wfcinit : 4.55s CPU 4.65s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 161.51s CPU 167.85s WALL ( 13 calls) sum_band : 23.71s CPU 23.95s WALL ( 13 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.06s CPU 0.06s WALL ( 14 calls) newd : 0.62s CPU 0.62s WALL ( 14 calls) mix_rho : 0.07s CPU 0.07s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.58s CPU 0.67s WALL ( 729 calls) cegterg : 154.08s CPU 159.81s WALL ( 351 calls) Called by sum_band: sum_band:bec : 0.49s CPU 0.46s WALL ( 351 calls) addusdens : 0.09s CPU 0.10s WALL ( 13 calls) Called by *egterg: h_psi : 102.47s CPU 103.40s WALL ( 1046 calls) s_psi : 6.83s CPU 6.75s WALL ( 1046 calls) g_psi : 0.26s CPU 0.29s WALL ( 668 calls) cdiaghg : 22.82s CPU 23.12s WALL ( 1019 calls) cegterg:over : 8.76s CPU 8.71s WALL ( 668 calls) cegterg:upda : 6.78s CPU 6.74s WALL ( 668 calls) cegterg:last : 3.36s CPU 3.44s WALL ( 351 calls) cdiaghg:chol : 1.31s CPU 1.43s WALL ( 1019 calls) cdiaghg:inve : 1.06s CPU 1.05s WALL ( 1019 calls) cdiaghg:para : 1.88s CPU 1.90s WALL ( 2038 calls) Called by h_psi: h_psi:vloc : 83.03s CPU 83.93s WALL ( 1046 calls) h_psi:vnl : 18.51s CPU 18.54s WALL ( 1046 calls) add_vuspsi : 9.05s CPU 9.17s WALL ( 1046 calls) General routines calbec : 13.26s CPU 13.23s WALL ( 1397 calls) fft : 0.08s CPU 0.08s WALL ( 262 calls) fftw : 95.68s CPU 96.67s WALL ( 562356 calls) Parallel routines fft_scatter : 32.25s CPU 32.86s WALL ( 562618 calls) PWSCF : 3m17.94s CPU 3m28.59s WALL This run was terminated on: 18: 0:25 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=