Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 17:15:52 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 31 8 2763 1589 230 Max 46 32 9 2770 1613 241 Sum 3277 2253 633 199063 115085 16873 bravais-lattice index = 14 lattice parameter (alat) = 10.2952 a.u. unit-cell volume = 1555.2078 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 386.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.295227 celldm(2)= 1.003616 celldm(3)= 1.420081 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 1.003616 0.000000 ) a(3) = ( 0.000000 0.000000 1.420081 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.996397 -0.000000 ) b(3) = ( 0.000000 0.000000 0.704185 ) PseudoPot. # 1 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 PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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. # 3 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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 F 7.00 18.99840 F( 1.00) Na 9.00 22.98980 Na( 1.00) Mg 10.00 24.30500 Mg( 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 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7100404 ) 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 ) ( -0.5018080 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7100404 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5018080 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7100404 ) 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 ) ( 0.5018080 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7100404 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5018080 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2347284), wk = 0.0416667 k( 3) = ( 0.0000000 0.2490993 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2490993 0.2347284), wk = 0.0833333 k( 5) = ( 0.0000000 -0.4981985 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.4981985 0.2347284), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.2347284), wk = 0.0833333 k( 9) = ( 0.2500000 0.2490993 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2490993 0.2347284), wk = 0.1666667 k( 11) = ( 0.2500000 -0.4981985 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4981985 0.2347284), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.2347284), wk = 0.0416667 k( 15) = ( -0.5000000 0.2490993 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2490993 0.2347284), wk = 0.0833333 k( 17) = ( -0.5000000 -0.4981985 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.4981985 0.2347284), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 17) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 199063 G-vectors FFT dimensions: ( 72, 72, 96) Smooth grid: 115085 G-vectors FFT dimensions: ( 54, 54, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.24 Mb ( 424, 192) NL pseudopotentials 0.91 Mb ( 212, 280) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2766) G-vector shells 0.01 Mb ( 1406) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.97 Mb ( 424, 768) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 1.64 Mb ( 280, 2, 192) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000012 0.000000 Initial potential from superposition of free atoms starting charge 159.97114, renormalised to 160.00000 Starting wfc are 176 randomized atomic wfcs + 16 random wfc total cpu time spent up to now is 8.6 secs per-process dynamical memory: 50.5 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 total cpu time spent up to now is 28.3 secs total energy = -1482.62613525 Ry Harris-Foulkes estimate = -1484.10477173 Ry estimated scf accuracy < 2.05850534 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-03, avg # of iterations = 2.9 total cpu time spent up to now is 50.2 secs total energy = -1483.13051166 Ry Harris-Foulkes estimate = -1483.95967851 Ry estimated scf accuracy < 1.66067286 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 2.0 total cpu time spent up to now is 66.8 secs total energy = -1483.48052374 Ry Harris-Foulkes estimate = -1483.48215423 Ry estimated scf accuracy < 0.01298689 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-06, avg # of iterations = 6.1 total cpu time spent up to now is 95.3 secs total energy = -1483.48391744 Ry Harris-Foulkes estimate = -1483.48406397 Ry estimated scf accuracy < 0.00032459 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-07, avg # of iterations = 2.7 total cpu time spent up to now is 110.6 secs total energy = -1483.48393137 Ry Harris-Foulkes estimate = -1483.48393493 Ry estimated scf accuracy < 0.00003665 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-08, avg # of iterations = 2.4 total cpu time spent up to now is 127.3 secs total energy = -1483.48393536 Ry Harris-Foulkes estimate = -1483.48393588 Ry estimated scf accuracy < 0.00000159 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.94E-10, avg # of iterations = 2.8 total cpu time spent up to now is 146.9 secs total energy = -1483.48393577 Ry Harris-Foulkes estimate = -1483.48393597 Ry estimated scf accuracy < 0.00000041 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-10, avg # of iterations = 2.0 total cpu time spent up to now is 163.8 secs total energy = -1483.48393587 Ry Harris-Foulkes estimate = -1483.48393587 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-12, avg # of iterations = 3.7 total cpu time spent up to now is 187.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14391 PWs) bands (ev): -68.6440 -68.6440 -68.6439 -68.6439 -68.6438 -68.6438 -68.6437 -68.6437 -46.1307 -46.1307 -46.1303 -46.1303 -46.1297 -46.1297 -46.1293 -46.1293 -35.6157 -35.6157 -35.6127 -35.6127 -35.6096 -35.6096 -35.6068 -35.6068 -35.3328 -35.3328 -35.3313 -35.3313 -35.3305 -35.3305 -35.3253 -35.3253 -35.3231 -35.3231 -35.3182 -35.3182 -35.3172 -35.3172 -35.3152 -35.3152 -18.5911 -18.5911 -18.5126 -18.5126 -18.3130 -18.3130 -18.2385 -18.2385 -18.2360 -18.2360 -18.1844 -18.1844 -18.1367 -18.1367 -18.1121 -18.1121 -18.0663 -18.0663 -18.0521 -18.0521 -18.0471 -18.0471 -18.0397 -18.0397 -17.9939 -17.9939 -17.9796 -17.9796 -17.9402 -17.9402 -17.8913 -17.8913 -17.8850 -17.8850 -17.8382 -17.8382 -17.7969 -17.7969 -17.7164 -17.7164 -17.7156 -17.7156 -17.6953 -17.6953 -17.6768 -17.6768 -17.6760 -17.6760 -2.1879 -2.1879 -1.3678 -1.3678 -0.9459 -0.9459 -0.8953 -0.8953 -0.8504 -0.8504 -0.6931 -0.6931 -0.5644 -0.5644 -0.5642 -0.5642 -0.5636 -0.5636 -0.4856 -0.4856 -0.4631 -0.4631 -0.4404 -0.4404 -0.1662 -0.1662 0.0016 0.0016 0.4442 0.4442 0.4756 0.4756 0.5656 0.5656 0.5703 0.5703 0.6410 0.6410 0.7499 0.7499 0.7629 0.7629 0.8033 0.8033 0.8721 0.8721 0.8909 0.8909 1.0609 1.0609 1.1111 1.1111 1.1858 1.1858 1.2792 1.2792 1.3510 1.3510 1.3594 1.3594 1.4108 1.4108 1.4285 1.4285 1.6130 1.6130 1.6811 1.6811 1.7353 1.7353 1.7594 1.7594 8.1937 8.1937 11.2361 11.2361 11.6119 11.6119 12.7489 12.7489 13.0097 13.0097 13.5154 13.5154 13.5392 13.5392 14.9135 14.9135 14.9379 14.9379 15.0154 15.0154 15.3083 15.3083 15.4530 15.4530 15.4811 15.4811 15.4911 15.4911 15.9982 15.9982 16.1020 16.1021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2347 ( 14414 PWs) bands (ev): -68.6440 -68.6440 -68.6439 -68.6439 -68.6438 -68.6438 -68.6437 -68.6437 -46.1306 -46.1306 -46.1303 -46.1303 -46.1297 -46.1297 -46.1295 -46.1295 -35.6151 -35.6151 -35.6135 -35.6135 -35.6089 -35.6089 -35.6073 -35.6073 -35.3322 -35.3322 -35.3313 -35.3313 -35.3295 -35.3295 -35.3267 -35.3267 -35.3219 -35.3219 -35.3192 -35.3192 -35.3169 -35.3169 -35.3159 -35.3159 -18.5668 -18.5668 -18.5270 -18.5270 -18.2942 -18.2942 -18.2562 -18.2562 -18.2123 -18.2123 -18.1804 -18.1804 -18.1504 -18.1504 -18.1428 -18.1428 -18.0753 -18.0753 -18.0563 -18.0563 -18.0502 -18.0502 -18.0473 -18.0473 -18.0060 -18.0060 -17.9947 -17.9947 -17.9339 -17.9339 -17.9053 -17.9053 -17.8301 -17.8301 -17.8068 -17.8068 -17.7836 -17.7836 -17.7530 -17.7530 -17.7027 -17.7027 -17.6957 -17.6957 -17.6884 -17.6884 -17.6764 -17.6764 -2.0270 -2.0270 -1.6369 -1.6369 -0.8932 -0.8932 -0.8677 -0.8677 -0.8158 -0.8158 -0.7081 -0.7081 -0.6862 -0.6862 -0.6311 -0.6311 -0.5696 -0.5696 -0.5317 -0.5317 -0.3744 -0.3744 -0.3322 -0.3322 0.0342 0.0342 0.0600 0.0600 0.1002 0.1002 0.4489 0.4489 0.4616 0.4616 0.5309 0.5309 0.6288 0.6288 0.8584 0.8584 0.8667 0.8667 0.9333 0.9333 1.0352 1.0352 1.0471 1.0471 1.0802 1.0802 1.0923 1.0923 1.2277 1.2277 1.2442 1.2442 1.2845 1.2845 1.3557 1.3557 1.3626 1.3626 1.3939 1.3939 1.5564 1.5564 1.6140 1.6140 1.6833 1.6833 1.6965 1.6965 8.6707 8.6707 9.8634 9.8634 12.8407 12.8407 12.9710 12.9710 13.0274 13.0274 13.7014 13.7014 13.8334 13.8334 14.1343 14.1343 14.2085 14.2085 15.0122 15.0122 15.3375 15.3375 15.3602 15.3602 15.7692 15.7692 15.9065 15.9065 16.3547 16.3548 16.3591 16.3591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2491-0.0000 ( 14409 PWs) bands (ev): -68.6440 -68.6440 -68.6439 -68.6439 -68.6438 -68.6438 -68.6437 -68.6437 -46.1306 -46.1306 -46.1301 -46.1301 -46.1299 -46.1299 -46.1295 -46.1295 -35.6151 -35.6151 -35.6118 -35.6118 -35.6106 -35.6106 -35.6073 -35.6073 -35.3321 -35.3321 -35.3311 -35.3311 -35.3297 -35.3297 -35.3257 -35.3257 -35.3227 -35.3227 -35.3186 -35.3186 -35.3176 -35.3176 -35.3160 -35.3160 -18.5668 -18.5668 -18.4598 -18.4598 -18.3812 -18.3812 -18.2548 -18.2548 -18.2302 -18.2302 -18.1862 -18.1862 -18.1729 -18.1729 -18.1480 -18.1480 -18.0772 -18.0772 -18.0599 -18.0599 -18.0519 -18.0519 -18.0474 -18.0474 -17.9933 -17.9933 -17.9170 -17.9170 -17.8944 -17.8944 -17.8708 -17.8708 -17.8509 -17.8509 -17.8383 -17.8383 -17.7847 -17.7847 -17.7684 -17.7684 -17.7138 -17.7138 -17.6981 -17.6981 -17.6908 -17.6908 -17.6819 -17.6819 -2.0134 -2.0134 -1.2520 -1.2520 -1.0520 -1.0520 -0.9244 -0.9244 -0.7867 -0.7867 -0.7732 -0.7732 -0.5553 -0.5553 -0.4573 -0.4573 -0.4484 -0.4484 -0.3851 -0.3851 -0.2950 -0.2950 -0.2270 -0.2270 -0.1671 -0.1671 -0.1054 -0.1054 0.1473 0.1473 0.3123 0.3123 0.5142 0.5142 0.5478 0.5478 0.5719 0.5719 0.8135 0.8135 0.8602 0.8602 0.9128 0.9128 0.9675 0.9675 1.0297 1.0297 1.0583 1.0583 1.0650 1.0650 1.0796 1.0796 1.1157 1.1157 1.1761 1.1761 1.3067 1.3067 1.3154 1.3154 1.3982 1.3982 1.5318 1.5318 1.5630 1.5630 1.6453 1.6453 1.7017 1.7017 8.7258 8.7258 11.4873 11.4873 11.6577 11.6577 11.9604 11.9604 12.7953 12.7953 13.7739 13.7739 13.9317 13.9317 14.0540 14.0540 14.4355 14.4355 15.3081 15.3081 15.3942 15.3942 15.4388 15.4388 15.6747 15.6748 16.2840 16.2841 16.3484 16.3486 16.3926 16.3929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2491 0.2347 ( 14428 PWs) bands (ev): -68.6440 -68.6440 -68.6439 -68.6439 -68.6438 -68.6438 -68.6438 -68.6438 -46.1304 -46.1304 -46.1302 -46.1302 -46.1298 -46.1298 -46.1296 -46.1296 -35.6142 -35.6142 -35.6126 -35.6126 -35.6098 -35.6098 -35.6083 -35.6083 -35.3313 -35.3313 -35.3304 -35.3304 -35.3294 -35.3294 -35.3268 -35.3268 -35.3217 -35.3217 -35.3193 -35.3193 -35.3181 -35.3181 -35.3169 -35.3169 -18.5370 -18.5370 -18.4824 -18.4824 -18.3517 -18.3517 -18.2887 -18.2887 -18.2171 -18.2171 -18.1942 -18.1942 -18.1729 -18.1729 -18.1555 -18.1555 -18.0858 -18.0858 -18.0725 -18.0725 -18.0673 -18.0673 -18.0518 -18.0518 -17.9773 -17.9773 -17.9422 -17.9422 -17.8865 -17.8865 -17.8631 -17.8631 -17.8314 -17.8314 -17.8054 -17.8054 -17.7846 -17.7846 -17.7691 -17.7691 -17.7150 -17.7150 -17.7017 -17.7017 -17.6973 -17.6973 -17.6891 -17.6891 -1.8690 -1.8690 -1.5113 -1.5113 -1.0867 -1.0867 -1.0385 -1.0385 -0.7112 -0.7112 -0.6234 -0.6234 -0.5469 -0.5469 -0.4659 -0.4659 -0.3810 -0.3810 -0.3592 -0.3592 -0.2554 -0.2554 -0.2297 -0.2297 -0.0592 -0.0592 0.0532 0.0532 0.1494 0.1494 0.2021 0.2021 0.4089 0.4089 0.4858 0.4858 0.5077 0.5077 0.5588 0.5588 0.7463 0.7463 0.8234 0.8234 0.9457 0.9457 0.9995 0.9995 1.1648 1.1648 1.1847 1.1847 1.1961 1.1961 1.2586 1.2586 1.2976 1.2976 1.3242 1.3242 1.3405 1.3405 1.3948 1.3948 1.4987 1.4987 1.5589 1.5589 1.5768 1.5768 1.6318 1.6318 9.1477 9.1477 10.2384 10.2384 11.8535 11.8535 12.3684 12.3684 13.2802 13.2802 14.0521 14.0521 14.0996 14.0996 14.1354 14.1354 14.4088 14.4088 14.8635 14.8635 15.2574 15.2574 15.5956 15.5956 15.8205 15.8205 16.0253 16.0253 16.1415 16.1415 16.1720 16.1720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4982 0.0000 ( 14386 PWs) bands (ev): -68.6439 -68.6439 -68.6439 -68.6439 -68.6438 -68.6438 -68.6438 -68.6438 -46.1302 -46.1302 -46.1302 -46.1302 -46.1298 -46.1298 -46.1298 -46.1298 -35.6128 -35.6128 -35.6128 -35.6128 -35.6095 -35.6095 -35.6095 -35.6095 -35.3311 -35.3311 -35.3311 -35.3311 -35.3273 -35.3273 -35.3273 -35.3273 -35.3211 -35.3211 -35.3211 -35.3211 -35.3173 -35.3173 -35.3173 -35.3173 -18.4938 -18.4938 -18.4938 -18.4938 -18.3365 -18.3365 -18.3365 -18.3365 -18.2137 -18.2137 -18.2137 -18.2137 -18.1849 -18.1849 -18.1849 -18.1849 -18.0765 -18.0765 -18.0765 -18.0765 -18.0550 -18.0550 -18.0550 -18.0550 -17.9280 -17.9280 -17.9280 -17.9280 -17.8665 -17.8665 -17.8665 -17.8665 -17.8306 -17.8306 -17.8306 -17.8306 -17.7551 -17.7551 -17.7551 -17.7551 -17.7350 -17.7350 -17.7350 -17.7350 -17.6954 -17.6954 -17.6954 -17.6954 -1.5768 -1.5768 -1.5768 -1.5768 -1.0738 -1.0738 -1.0738 -1.0738 -0.5920 -0.5920 -0.5920 -0.5920 -0.3987 -0.3987 -0.3987 -0.3987 -0.3516 -0.3516 -0.3516 -0.3516 -0.1021 -0.1021 -0.1021 -0.1021 -0.0316 -0.0316 -0.0316 -0.0316 0.1828 0.1828 0.1828 0.1828 0.1868 0.1868 0.1868 0.1868 0.5831 0.5831 0.5831 0.5831 0.7934 0.7934 0.7934 0.7934 0.9378 0.9378 0.9378 0.9378 1.0614 1.0614 1.0614 1.0614 1.1524 1.1524 1.1524 1.1524 1.2799 1.2799 1.2799 1.2799 1.3887 1.3887 1.3887 1.3887 1.4131 1.4131 1.4131 1.4131 1.5632 1.5632 1.5632 1.5632 10.0318 10.0318 10.0318 10.0318 12.1395 12.1395 12.1395 12.1395 12.8237 12.8237 12.8237 12.8237 14.3990 14.3990 14.3990 14.3990 14.7397 14.7397 14.7397 14.7397 15.1549 15.1549 15.1549 15.1549 16.1761 16.1761 16.1761 16.1761 16.2025 16.2025 16.2025 16.2025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4982 0.2347 ( 14390 PWs) bands (ev): -68.6439 -68.6439 -68.6439 -68.6439 -68.6438 -68.6438 -68.6438 -68.6438 -46.1301 -46.1301 -46.1301 -46.1301 -46.1299 -46.1299 -46.1299 -46.1299 -35.6120 -35.6120 -35.6120 -35.6120 -35.6103 -35.6103 -35.6103 -35.6103 -35.3299 -35.3299 -35.3299 -35.3299 -35.3280 -35.3280 -35.3280 -35.3280 -35.3204 -35.3204 -35.3204 -35.3204 -35.3185 -35.3185 -35.3185 -35.3185 -18.4595 -18.4595 -18.4569 -18.4569 -18.3821 -18.3821 -18.3793 -18.3793 -18.2029 -18.2029 -18.1951 -18.1951 -18.1926 -18.1926 -18.1716 -18.1716 -18.0907 -18.0907 -18.0864 -18.0864 -18.0839 -18.0839 -18.0619 -18.0619 -17.9142 -17.9142 -17.9064 -17.9064 -17.8802 -17.8802 -17.8749 -17.8749 -17.8103 -17.8103 -17.7991 -17.7991 -17.7716 -17.7716 -17.7563 -17.7563 -17.7339 -17.7339 -17.7171 -17.7171 -17.7127 -17.7127 -17.7027 -17.7027 -1.4988 -1.4988 -1.4982 -1.4982 -1.2725 -1.2725 -1.2714 -1.2714 -0.4432 -0.4432 -0.4340 -0.4340 -0.3503 -0.3503 -0.3429 -0.3429 -0.2075 -0.2075 -0.2045 -0.2045 -0.1093 -0.1093 -0.1092 -0.1092 -0.0324 -0.0324 -0.0099 -0.0099 0.1493 0.1493 0.1494 0.1494 0.2444 0.2444 0.2521 0.2521 0.4573 0.4573 0.4597 0.4597 0.5294 0.5294 0.5304 0.5304 0.6337 0.6337 0.6342 0.6342 1.2788 1.2788 1.2902 1.2902 1.2998 1.2998 1.3046 1.3046 1.3555 1.3555 1.3659 1.3659 1.3803 1.3803 1.3901 1.3901 1.4238 1.4238 1.4344 1.4344 1.5228 1.5228 1.5278 1.5278 10.3441 10.3441 10.3443 10.3443 11.1953 11.1953 11.1956 11.1956 13.9140 13.9140 13.9142 13.9142 14.6439 14.6439 14.6454 14.6454 14.8132 14.8132 14.8144 14.8144 15.0456 15.0456 15.0458 15.0458 15.3650 15.3650 15.3667 15.3667 15.7509 15.7509 15.7522 15.7522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 14393 PWs) bands (ev): -68.6440 -68.6440 -68.6439 -68.6439 -68.6438 -68.6438 -68.6437 -68.6437 -46.1305 -46.1305 -46.1301 -46.1301 -46.1299 -46.1299 -46.1295 -46.1295 -35.6150 -35.6150 -35.6118 -35.6118 -35.6106 -35.6106 -35.6074 -35.6074 -35.3321 -35.3321 -35.3310 -35.3310 -35.3297 -35.3297 -35.3257 -35.3257 -35.3227 -35.3227 -35.3187 -35.3187 -35.3175 -35.3175 -35.3161 -35.3161 -18.5707 -18.5707 -18.4630 -18.4630 -18.3862 -18.3862 -18.2676 -18.2676 -18.2416 -18.2416 -18.2021 -18.2021 -18.1636 -18.1636 -18.1121 -18.1121 -18.0790 -18.0790 -18.0705 -18.0705 -18.0468 -18.0468 -18.0192 -18.0192 -17.9930 -17.9930 -17.9076 -17.9076 -17.9042 -17.9042 -17.8798 -17.8798 -17.8514 -17.8514 -17.8472 -17.8472 -17.7817 -17.7817 -17.7492 -17.7492 -17.7136 -17.7136 -17.7056 -17.7056 -17.6943 -17.6943 -17.6864 -17.6864 -2.0306 -2.0306 -1.2738 -1.2738 -1.0923 -1.0923 -1.0040 -1.0040 -0.8333 -0.8333 -0.7409 -0.7409 -0.5449 -0.5449 -0.5120 -0.5120 -0.3589 -0.3589 -0.3342 -0.3342 -0.3295 -0.3295 -0.2160 -0.2160 -0.1719 -0.1719 -0.1418 -0.1418 0.0586 0.0586 0.3639 0.3639 0.4987 0.4987 0.5562 0.5562 0.6294 0.6294 0.8268 0.8268 0.8686 0.8686 0.8924 0.8924 0.9116 0.9116 0.9940 0.9940 1.0247 1.0247 1.0745 1.0745 1.1099 1.1099 1.1949 1.1949 1.2498 1.2498 1.3110 1.3110 1.3791 1.3791 1.3946 1.3946 1.5607 1.5607 1.5988 1.5988 1.6738 1.6738 1.6916 1.6916 8.7287 8.7287 11.2881 11.2881 11.9593 11.9593 11.9667 11.9667 12.7240 12.7240 13.7132 13.7132 13.9945 13.9945 13.9981 13.9981 14.4896 14.4896 14.8806 14.8806 15.3642 15.3642 15.5949 15.5949 15.6441 15.6441 16.1087 16.1087 16.2268 16.2268 16.2875 16.2875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2347 ( 14426 PWs) bands (ev): -68.6440 -68.6440 -68.6439 -68.6439 -68.6438 -68.6438 -68.6438 -68.6438 -46.1304 -46.1304 -46.1302 -46.1302 -46.1298 -46.1298 -46.1296 -46.1296 -35.6142 -35.6142 -35.6126 -35.6126 -35.6098 -35.6098 -35.6082 -35.6082 -35.3314 -35.3314 -35.3303 -35.3303 -35.3294 -35.3294 -35.3269 -35.3269 -35.3217 -35.3217 -35.3193 -35.3193 -35.3180 -35.3180 -35.3169 -35.3169 -18.5409 -18.5409 -18.4863 -18.4863 -18.3580 -18.3580 -18.2830 -18.2830 -18.2418 -18.2418 -18.2047 -18.2047 -18.1836 -18.1836 -18.1255 -18.1255 -18.0825 -18.0825 -18.0770 -18.0770 -18.0608 -18.0608 -18.0196 -18.0196 -17.9783 -17.9783 -17.9374 -17.9374 -17.8965 -17.8965 -17.8648 -17.8648 -17.8311 -17.8311 -17.8127 -17.8127 -17.7755 -17.7755 -17.7525 -17.7525 -17.7292 -17.7292 -17.7116 -17.7116 -17.6947 -17.6947 -17.6894 -17.6894 -1.8887 -1.8887 -1.5347 -1.5347 -1.1341 -1.1341 -1.1036 -1.1036 -0.6847 -0.6847 -0.6729 -0.6729 -0.4643 -0.4643 -0.4515 -0.4515 -0.4177 -0.4177 -0.3488 -0.3488 -0.2549 -0.2549 -0.2245 -0.2245 -0.1031 -0.1031 0.0474 0.0474 0.1352 0.1352 0.2877 0.2877 0.3260 0.3260 0.4100 0.4100 0.4679 0.4679 0.6989 0.6989 0.7409 0.7409 0.8515 0.8515 0.8920 0.8920 0.9384 0.9384 1.1985 1.1985 1.2229 1.2229 1.2400 1.2400 1.2772 1.2772 1.3107 1.3107 1.3626 1.3626 1.3831 1.3831 1.3982 1.3982 1.5383 1.5383 1.5687 1.5687 1.6181 1.6181 1.6281 1.6281 9.1473 9.1473 10.2243 10.2243 11.8941 11.8941 12.3795 12.3795 13.4288 13.4288 13.7818 13.7818 14.0296 14.0296 14.1062 14.1062 14.4523 14.4523 14.9701 14.9701 15.2219 15.2219 15.4233 15.4233 15.8104 15.8104 16.0473 16.0473 16.1422 16.1422 16.2502 16.2502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2491-0.0000 ( 14421 PWs) bands (ev): -68.6440 -68.6440 -68.6439 -68.6439 -68.6439 -68.6439 -68.6438 -68.6438 -46.1305 -46.1305 -46.1300 -46.1300 -46.1300 -46.1300 -46.1296 -46.1296 -35.6144 -35.6144 -35.6115 -35.6115 -35.6110 -35.6110 -35.6080 -35.6080 -35.3321 -35.3321 -35.3317 -35.3317 -35.3282 -35.3282 -35.3258 -35.3258 -35.3228 -35.3228 -35.3202 -35.3202 -35.3168 -35.3168 -35.3161 -35.3161 -18.5598 -18.5598 -18.4398 -18.4398 -18.4163 -18.4163 -18.2782 -18.2782 -18.2355 -18.2355 -18.2076 -18.2076 -18.1644 -18.1644 -18.1436 -18.1436 -18.0670 -18.0670 -18.0563 -18.0563 -18.0448 -18.0448 -18.0312 -18.0312 -17.9963 -17.9963 -17.9016 -17.9016 -17.8778 -17.8778 -17.8722 -17.8722 -17.8495 -17.8495 -17.8243 -17.8243 -17.7874 -17.7874 -17.7592 -17.7592 -17.7234 -17.7234 -17.7082 -17.7082 -17.6993 -17.6993 -17.6963 -17.6963 -1.8764 -1.8764 -1.1798 -1.1798 -1.1234 -1.1234 -0.8500 -0.8500 -0.7630 -0.7630 -0.7483 -0.7483 -0.6277 -0.6277 -0.4676 -0.4676 -0.4060 -0.4060 -0.3561 -0.3561 -0.2638 -0.2638 -0.1672 -0.1672 -0.1446 -0.1446 0.0419 0.0419 0.1143 0.1143 0.3332 0.3332 0.4214 0.4214 0.5968 0.5968 0.6140 0.6140 0.7429 0.7429 0.7655 0.7655 0.7929 0.7929 0.9400 0.9400 0.9679 0.9679 1.0330 1.0330 1.0536 1.0536 1.0638 1.0638 1.0804 1.0804 1.1421 1.1421 1.2979 1.2979 1.3357 1.3357 1.4140 1.4140 1.4397 1.4397 1.4621 1.4621 1.5194 1.5194 1.7365 1.7365 9.2048 9.2048 11.5326 11.5326 11.8961 11.8961 12.2843 12.2843 12.4264 12.4264 12.9681 12.9681 13.7711 13.7711 13.8533 13.8533 14.3143 14.3143 15.0463 15.0463 15.1277 15.1277 15.1942 15.1942 16.2077 16.2077 16.4006 16.4006 16.5404 16.5404 16.5770 16.5770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2491 0.2347 ( 14412 PWs) bands (ev): -68.6439 -68.6439 -68.6439 -68.6439 -68.6438 -68.6438 -68.6438 -68.6438 -46.1303 -46.1303 -46.1301 -46.1301 -46.1299 -46.1299 -46.1297 -46.1297 -35.6136 -35.6136 -35.6119 -35.6119 -35.6105 -35.6105 -35.6088 -35.6088 -35.3313 -35.3313 -35.3310 -35.3310 -35.3281 -35.3281 -35.3266 -35.3266 -35.3219 -35.3219 -35.3205 -35.3205 -35.3174 -35.3174 -35.3169 -35.3169 -18.5236 -18.5236 -18.4519 -18.4519 -18.3992 -18.3992 -18.3150 -18.3150 -18.2359 -18.2359 -18.2180 -18.2180 -18.1807 -18.1807 -18.1526 -18.1526 -18.0776 -18.0776 -18.0680 -18.0680 -18.0532 -18.0532 -18.0338 -18.0338 -17.9596 -17.9596 -17.9057 -17.9057 -17.8688 -17.8688 -17.8462 -17.8462 -17.8275 -17.8275 -17.8131 -17.8131 -17.7799 -17.7799 -17.7657 -17.7657 -17.7358 -17.7358 -17.7187 -17.7187 -17.7086 -17.7086 -17.7015 -17.7015 -1.7406 -1.7406 -1.3970 -1.3970 -1.1714 -1.1714 -1.0535 -1.0535 -0.6848 -0.6848 -0.5602 -0.5602 -0.5025 -0.5025 -0.4344 -0.4344 -0.3447 -0.3447 -0.2307 -0.2307 -0.1975 -0.1975 -0.1074 -0.1074 -0.0668 -0.0668 -0.0408 -0.0408 0.0845 0.0845 0.1317 0.1317 0.2285 0.2285 0.4030 0.4030 0.5641 0.5641 0.6576 0.6576 0.7306 0.7306 0.8667 0.8667 0.8865 0.8865 0.9947 0.9947 1.0419 1.0419 1.1037 1.1037 1.1423 1.1423 1.2162 1.2162 1.2596 1.2596 1.3245 1.3245 1.3518 1.3518 1.3986 1.3986 1.4500 1.4500 1.4816 1.4816 1.5040 1.5040 1.6322 1.6322 9.5862 9.5862 10.5815 10.5815 11.9593 11.9593 12.3580 12.3580 12.6423 12.6423 13.2425 13.2425 13.7150 13.7150 14.2654 14.2654 14.5702 14.5702 14.9025 14.9025 15.2213 15.2213 15.4040 15.4040 15.8370 15.8370 16.0166 16.0166 16.1565 16.1565 16.7169 16.7169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4982 0.0000 ( 14370 PWs) bands (ev): -68.6439 -68.6439 -68.6439 -68.6439 -68.6438 -68.6438 -68.6438 -68.6438 -46.1302 -46.1302 -46.1302 -46.1302 -46.1298 -46.1298 -46.1298 -46.1298 -35.6128 -35.6128 -35.6128 -35.6128 -35.6095 -35.6095 -35.6095 -35.6095 -35.3320 -35.3320 -35.3320 -35.3320 -35.3264 -35.3264 -35.3264 -35.3264 -35.3219 -35.3219 -35.3219 -35.3219 -35.3162 -35.3162 -35.3162 -35.3162 -18.5171 -18.5171 -18.5171 -18.5171 -18.3218 -18.3218 -18.3218 -18.3218 -18.2380 -18.2380 -18.2380 -18.2380 -18.1559 -18.1559 -18.1559 -18.1559 -18.0610 -18.0610 -18.0610 -18.0610 -18.0424 -18.0424 -18.0424 -18.0424 -17.9353 -17.9353 -17.9353 -17.9353 -17.8884 -17.8884 -17.8884 -17.8884 -17.8170 -17.8170 -17.8170 -17.8170 -17.7640 -17.7640 -17.7640 -17.7640 -17.7216 -17.7216 -17.7216 -17.7216 -17.7090 -17.7090 -17.7090 -17.7090 -1.5135 -1.5135 -1.5135 -1.5135 -0.9051 -0.9051 -0.9051 -0.9051 -0.6069 -0.6069 -0.6069 -0.6069 -0.6027 -0.6027 -0.6027 -0.6027 -0.3754 -0.3754 -0.3754 -0.3754 -0.0116 -0.0116 -0.0116 -0.0116 0.1192 0.1192 0.1192 0.1192 0.2011 0.2011 0.2011 0.2011 0.2528 0.2528 0.2528 0.2528 0.6157 0.6157 0.6157 0.6157 0.6968 0.6968 0.6968 0.6968 0.8340 0.8340 0.8340 0.8340 0.9903 0.9903 0.9903 0.9903 1.1751 1.1751 1.1751 1.1751 1.2086 1.2086 1.2086 1.2086 1.2552 1.2552 1.2552 1.2552 1.2990 1.2990 1.2990 1.2990 1.6680 1.6680 1.6680 1.6680 10.4070 10.4070 10.4070 10.4070 12.2406 12.2406 12.2406 12.2406 13.0608 13.0608 13.0608 13.0608 13.1649 13.1649 13.1649 13.1649 14.2745 14.2745 14.2745 14.2745 15.6119 15.6119 15.6119 15.6119 16.1007 16.1007 16.1007 16.1007 16.8466 16.8466 16.8467 16.8467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4982 0.2347 ( 14392 PWs) bands (ev): -68.6439 -68.6439 -68.6439 -68.6439 -68.6438 -68.6438 -68.6438 -68.6438 -46.1301 -46.1301 -46.1301 -46.1301 -46.1299 -46.1299 -46.1299 -46.1299 -35.6120 -35.6120 -35.6120 -35.6120 -35.6103 -35.6103 -35.6103 -35.6103 -35.3312 -35.3312 -35.3312 -35.3312 -35.3268 -35.3268 -35.3268 -35.3268 -35.3217 -35.3217 -35.3217 -35.3217 -35.3170 -35.3170 -35.3170 -35.3170 -18.4755 -18.4755 -18.4738 -18.4738 -18.3793 -18.3793 -18.3765 -18.3765 -18.2260 -18.2260 -18.2182 -18.2182 -18.1873 -18.1873 -18.1706 -18.1706 -18.0723 -18.0723 -18.0637 -18.0637 -18.0602 -18.0602 -18.0469 -18.0469 -17.9019 -17.9019 -17.8990 -17.8990 -17.8643 -17.8643 -17.8572 -17.8572 -17.8163 -17.8163 -17.8093 -17.8093 -17.7666 -17.7666 -17.7575 -17.7575 -17.7427 -17.7427 -17.7345 -17.7345 -17.7249 -17.7249 -17.7190 -17.7190 -1.4180 -1.4180 -1.4174 -1.4174 -1.1547 -1.1547 -1.1534 -1.1534 -0.5022 -0.5022 -0.4995 -0.4995 -0.3931 -0.3931 -0.3817 -0.3817 -0.3238 -0.3238 -0.3181 -0.3181 -0.0945 -0.0945 -0.0922 -0.0922 0.0211 0.0211 0.0221 0.0221 0.0994 0.0994 0.1056 0.1056 0.3456 0.3456 0.3480 0.3480 0.4609 0.4609 0.4654 0.4654 0.6160 0.6160 0.6184 0.6184 0.8596 0.8596 0.8614 0.8614 1.0934 1.0934 1.0990 1.0990 1.1390 1.1390 1.1411 1.1411 1.2203 1.2203 1.2344 1.2344 1.3241 1.3241 1.3243 1.3243 1.3784 1.3784 1.3902 1.3902 1.5859 1.5859 1.5887 1.5887 10.7030 10.7030 10.7031 10.7031 11.4919 11.4919 11.4922 11.4922 13.1417 13.1417 13.1422 13.1422 13.7361 13.7361 13.7363 13.7363 14.3246 14.3246 14.3247 14.3247 15.7023 15.7023 15.7026 15.7026 16.2278 16.2278 16.2294 16.2294 16.3381 16.3381 16.3424 16.3424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 14398 PWs) bands (ev): -68.6439 -68.6439 -68.6439 -68.6439 -68.6438 -68.6438 -68.6438 -68.6438 -46.1302 -46.1302 -46.1302 -46.1302 -46.1298 -46.1298 -46.1298 -46.1298 -35.6128 -35.6128 -35.6128 -35.6128 -35.6095 -35.6095 -35.6095 -35.6095 -35.3311 -35.3311 -35.3311 -35.3311 -35.3273 -35.3273 -35.3273 -35.3273 -35.3211 -35.3211 -35.3211 -35.3211 -35.3173 -35.3173 -35.3173 -35.3173 -18.5023 -18.5023 -18.5023 -18.5023 -18.3464 -18.3464 -18.3464 -18.3464 -18.2424 -18.2424 -18.2424 -18.2424 -18.1578 -18.1578 -18.1578 -18.1578 -18.0684 -18.0684 -18.0684 -18.0684 -18.0363 -18.0363 -18.0363 -18.0363 -17.9221 -17.9221 -17.9221 -17.9221 -17.8711 -17.8711 -17.8711 -17.8711 -17.8276 -17.8276 -17.8276 -17.8276 -17.7600 -17.7600 -17.7600 -17.7600 -17.7354 -17.7354 -17.7354 -17.7354 -17.6992 -17.6992 -17.6992 -17.6992 -1.6223 -1.6223 -1.6223 -1.6223 -1.1291 -1.1291 -1.1291 -1.1291 -0.6259 -0.6259 -0.6259 -0.6259 -0.4779 -0.4779 -0.4779 -0.4779 -0.3551 -0.3551 -0.3551 -0.3551 -0.0620 -0.0620 -0.0620 -0.0620 -0.0252 -0.0252 -0.0252 -0.0252 0.1486 0.1486 0.1486 0.1486 0.1731 0.1731 0.1731 0.1731 0.6257 0.6257 0.6257 0.6257 0.8318 0.8318 0.8318 0.8318 0.9879 0.9879 0.9879 0.9879 1.0524 1.0524 1.0524 1.0524 1.1457 1.1457 1.1457 1.1457 1.3877 1.3877 1.3877 1.3877 1.4507 1.4507 1.4507 1.4507 1.4633 1.4633 1.4633 1.4633 1.5325 1.5325 1.5325 1.5325 10.0242 10.0242 10.0242 10.0242 12.2045 12.2045 12.2045 12.2045 12.8510 12.8510 12.8510 12.8510 14.2400 14.2400 14.2400 14.2400 14.4590 14.4590 14.4590 14.4590 15.2303 15.2303 15.2303 15.2303 16.4265 16.4265 16.4265 16.4268 16.4755 16.4756 16.4756 16.5985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2347 ( 14420 PWs) bands (ev): -68.6439 -68.6439 -68.6439 -68.6439 -68.6438 -68.6438 -68.6438 -68.6438 -46.1301 -46.1301 -46.1301 -46.1301 -46.1299 -46.1299 -46.1299 -46.1299 -35.6120 -35.6120 -35.6120 -35.6120 -35.6104 -35.6104 -35.6104 -35.6104 -35.3299 -35.3299 -35.3299 -35.3299 -35.3281 -35.3281 -35.3280 -35.3280 -35.3204 -35.3204 -35.3204 -35.3204 -35.3185 -35.3185 -35.3185 -35.3185 -18.4708 -18.4708 -18.4687 -18.4687 -18.3840 -18.3840 -18.3824 -18.3824 -18.2391 -18.2391 -18.2329 -18.2329 -18.1611 -18.1611 -18.1597 -18.1597 -18.0842 -18.0842 -18.0814 -18.0814 -18.0512 -18.0512 -18.0378 -18.0378 -17.9089 -17.9089 -17.9071 -17.9071 -17.8721 -17.8721 -17.8632 -17.8632 -17.8098 -17.8098 -17.8042 -17.8042 -17.7630 -17.7630 -17.7593 -17.7593 -17.7516 -17.7516 -17.7417 -17.7417 -17.7027 -17.7027 -17.7018 -17.7018 -1.5561 -1.5561 -1.5556 -1.5556 -1.3197 -1.3197 -1.3188 -1.3188 -0.4932 -0.4932 -0.4863 -0.4863 -0.3332 -0.3332 -0.3185 -0.3185 -0.2216 -0.2216 -0.2162 -0.2162 -0.1231 -0.1231 -0.1149 -0.1149 -0.0605 -0.0605 -0.0433 -0.0433 0.1151 0.1151 0.1167 0.1167 0.2058 0.2058 0.2111 0.2111 0.4987 0.4987 0.5021 0.5021 0.5724 0.5724 0.5764 0.5764 0.6844 0.6844 0.6849 0.6849 1.3040 1.3040 1.3106 1.3106 1.3410 1.3410 1.3564 1.3564 1.3986 1.3986 1.3992 1.3992 1.4427 1.4427 1.4538 1.4538 1.4780 1.4780 1.4809 1.4809 1.5148 1.5148 1.5154 1.5154 10.3123 10.3123 10.3124 10.3124 11.2646 11.2646 11.2646 11.2646 13.9636 13.9636 13.9640 13.9640 14.4272 14.4272 14.4291 14.4291 14.5728 14.5728 14.5739 14.5739 15.0901 15.0901 15.0927 15.0927 15.6495 15.6495 15.6510 15.6510 15.7342 15.7342 15.7346 15.7346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2491 0.0000 ( 14394 PWs) bands (ev): -68.6439 -68.6439 -68.6439 -68.6439 -68.6438 -68.6438 -68.6438 -68.6438 -46.1302 -46.1302 -46.1302 -46.1302 -46.1298 -46.1298 -46.1298 -46.1298 -35.6129 -35.6129 -35.6129 -35.6129 -35.6095 -35.6095 -35.6095 -35.6095 -35.3320 -35.3320 -35.3320 -35.3320 -35.3265 -35.3265 -35.3265 -35.3265 -35.3220 -35.3220 -35.3220 -35.3220 -35.3163 -35.3163 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10.3964 10.3964 12.4075 12.4075 12.4075 12.4075 12.9157 12.9157 12.9157 12.9157 13.0832 13.0832 13.0832 13.0832 14.3187 14.3187 14.3187 14.3187 15.5964 15.5964 15.5964 15.5964 15.9267 15.9267 15.9267 15.9267 17.0090 17.0090 17.0091 17.0091 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 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10.6676 10.6676 11.5911 11.5911 11.5912 11.5912 12.9904 12.9904 12.9909 12.9909 13.8263 13.8263 13.8268 13.8268 14.3115 14.3115 14.3117 14.3117 15.7260 15.7260 15.7284 15.7284 15.9861 15.9861 15.9890 15.9890 16.2965 16.2965 16.2973 16.2973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4982 0.0000 ( 14344 PWs) bands (ev): -68.6439 -68.6439 -68.6439 -68.6439 -68.6438 -68.6438 -68.6438 -68.6438 -46.1302 -46.1302 -46.1302 -46.1302 -46.1298 -46.1298 -46.1298 -46.1298 -35.6129 -35.6129 -35.6129 -35.6129 -35.6094 -35.6094 -35.6094 -35.6094 -35.3326 -35.3326 -35.3326 -35.3326 -35.3259 -35.3259 -35.3259 -35.3259 -35.3224 -35.3224 -35.3224 -35.3224 -35.3154 -35.3154 -35.3154 -35.3154 -18.5371 -18.5371 -18.5371 -18.5371 -18.3205 -18.3205 -18.3205 -18.3205 -18.2325 -18.2325 -18.2325 -18.2325 -18.1429 -18.1429 -18.1429 -18.1429 -18.0391 -18.0391 -18.0391 -18.0391 -18.0379 -18.0379 -18.0379 -18.0379 -17.9246 -17.9246 -17.9246 -17.9246 -17.9218 -17.9218 -17.9218 -17.9218 -17.8204 -17.8204 -17.8204 -17.8204 -17.7638 -17.7638 -17.7638 -17.7638 -17.7224 -17.7224 -17.7224 -17.7224 -17.7086 -17.7086 -17.7086 -17.7086 -1.4438 -1.4438 -1.4438 -1.4438 -0.7200 -0.7200 -0.7200 -0.7200 -0.6283 -0.6283 -0.6283 -0.6283 -0.5619 -0.5619 -0.5619 -0.5619 -0.5341 -0.5341 -0.5341 -0.5341 -0.0247 -0.0247 -0.0247 -0.0247 -0.0044 -0.0044 -0.0044 -0.0044 0.4578 0.4578 0.4578 0.4578 0.5433 0.5433 0.5433 0.5433 0.5794 0.5794 0.5794 0.5794 0.6707 0.6707 0.6707 0.6707 0.7019 0.7019 0.7019 0.7019 0.9190 0.9190 0.9190 0.9190 0.9479 0.9479 0.9479 0.9479 0.9491 0.9491 0.9491 0.9491 1.2811 1.2811 1.2811 1.2811 1.3219 1.3219 1.3219 1.3219 1.7320 1.7320 1.7320 1.7320 11.2493 11.2493 11.2493 11.2493 11.5380 11.5380 11.5380 11.5380 13.1447 13.1447 13.1447 13.1447 13.3645 13.3645 13.3645 13.3645 13.4859 13.4859 13.4859 13.4859 15.1388 15.1388 15.1388 15.1388 16.7981 16.7981 16.7981 16.7981 17.1052 17.1052 17.1052 17.1052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4982 0.2347 ( 14380 PWs) bands (ev): -68.6439 -68.6439 -68.6439 -68.6439 -68.6438 -68.6438 -68.6438 -68.6438 -46.1301 -46.1301 -46.1301 -46.1301 -46.1299 -46.1299 -46.1299 -46.1299 -35.6121 -35.6121 -35.6121 -35.6121 -35.6103 -35.6103 -35.6103 -35.6103 -35.3320 -35.3320 -35.3320 -35.3320 -35.3262 -35.3262 -35.3262 -35.3262 -35.3223 -35.3223 -35.3223 -35.3223 -35.3161 -35.3161 -35.3161 -35.3161 -18.4899 -18.4899 -18.4899 -18.4899 -18.3796 -18.3796 -18.3796 -18.3796 -18.2293 -18.2293 -18.2293 -18.2293 -18.1761 -18.1761 -18.1761 -18.1761 -18.0508 -18.0508 -18.0508 -18.0508 -18.0426 -18.0426 -18.0426 -18.0426 -17.8795 -17.8795 -17.8795 -17.8795 -17.8561 -17.8561 -17.8561 -17.8561 -17.8177 -17.8177 -17.8177 -17.8177 -17.7672 -17.7672 -17.7672 -17.7672 -17.7537 -17.7537 -17.7537 -17.7537 -17.7295 -17.7295 -17.7295 -17.7295 -1.3237 -1.3237 -1.3237 -1.3237 -1.0069 -1.0069 -1.0069 -1.0069 -0.5498 -0.5498 -0.5498 -0.5498 -0.4911 -0.4911 -0.4911 -0.4911 -0.3578 -0.3578 -0.3578 -0.3578 -0.2069 -0.2069 -0.2069 -0.2069 0.0031 0.0031 0.0031 0.0031 0.2484 0.2484 0.2484 0.2484 0.5282 0.5282 0.5282 0.5282 0.5499 0.5499 0.5499 0.5499 0.7678 0.7678 0.7678 0.7678 0.8126 0.8126 0.8126 0.8126 0.8990 0.8990 0.8990 0.8990 0.9817 0.9817 0.9817 0.9817 1.1710 1.1710 1.1710 1.1710 1.1995 1.1995 1.1995 1.1995 1.3309 1.3309 1.3309 1.3309 1.6247 1.6247 1.6247 1.6247 11.4555 11.4555 11.4555 11.4555 11.7394 11.7394 11.7394 11.7394 12.3816 12.3816 12.3816 12.3816 12.8399 12.8399 12.8399 12.8399 14.5165 14.5165 14.5165 14.5165 15.7256 15.7256 15.7256 15.7256 16.1599 16.1599 16.1599 16.1599 16.7953 16.7953 16.7953 16.7953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.4070 ev ! total energy = -1483.48393587 Ry Harris-Foulkes estimate = -1483.48393587 Ry estimated scf accuracy < 9.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -940.03231858 Ry hartree contribution = 531.86432737 Ry xc contribution = -246.60140954 Ry ewald contribution = -828.71453512 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file NaMgF3.save init_run : 5.16s CPU 7.34s WALL ( 1 calls) electrons : 175.37s CPU 178.88s WALL ( 1 calls) Called by init_run: wfcinit : 4.93s CPU 5.01s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 155.67s CPU 158.75s WALL ( 9 calls) sum_band : 19.27s CPU 19.55s WALL ( 9 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.08s CPU 0.08s WALL ( 10 calls) newd : 0.22s CPU 0.23s WALL ( 10 calls) mix_rho : 0.06s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.21s WALL ( 342 calls) cegterg : 153.72s CPU 156.69s WALL ( 162 calls) Called by sum_band: sum_band:bec : 0.46s CPU 0.47s WALL ( 162 calls) addusdens : 0.18s CPU 0.18s WALL ( 9 calls) Called by *egterg: h_psi : 95.34s CPU 96.58s WALL ( 702 calls) s_psi : 5.08s CPU 5.09s WALL ( 702 calls) g_psi : 0.18s CPU 0.13s WALL ( 522 calls) cdiaghg : 39.94s CPU 40.07s WALL ( 684 calls) cegterg:over : 7.14s CPU 7.13s WALL ( 522 calls) cegterg:upda : 4.82s CPU 4.94s WALL ( 522 calls) cegterg:last : 2.14s CPU 2.15s WALL ( 162 calls) cdiaghg:chol : 1.86s CPU 1.91s WALL ( 684 calls) cdiaghg:inve : 1.54s CPU 1.51s WALL ( 684 calls) cdiaghg:para : 3.27s CPU 3.24s WALL ( 1368 calls) Called by h_psi: h_psi:vloc : 84.14s CPU 85.28s WALL ( 702 calls) h_psi:vnl : 10.97s CPU 11.06s WALL ( 702 calls) add_vuspsi : 4.66s CPU 4.77s WALL ( 702 calls) General routines calbec : 8.50s CPU 8.50s WALL ( 864 calls) fft : 0.22s CPU 0.20s WALL ( 294 calls) ffts : 0.03s CPU 0.04s WALL ( 76 calls) fftw : 95.78s CPU 97.03s WALL ( 388676 calls) interpolate : 0.10s CPU 0.09s WALL ( 76 calls) Parallel routines fft_scatter : 56.32s CPU 57.09s WALL ( 389046 calls) PWSCF : 3m11.37s CPU 3m19.50s WALL This run was terminated on: 17:19:11 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=