Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:52:25 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 B.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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 41 41 11 1883 1831 267 Max 42 42 12 1892 1851 274 Sum 3007 2963 815 135925 132613 19421 bravais-lattice index = 14 lattice parameter (alat) = 10.5842 a.u. unit-cell volume = 1372.2662 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 325.0000 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)= 10.584166 celldm(2)= 1.034959 celldm(3)= 1.118267 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 1.034959 0.000000 ) a(3) = ( 0.000000 0.000000 1.118267 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.966222 -0.000000 ) b(3) = ( 0.000000 0.000000 0.894241 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Na 9.00 22.98980 Na( 1.00) B 3.00 10.81100 B( 1.00) Cs 9.00 132.90550 Cs( 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 ) ( 0.5591334 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5174793 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5174793 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5591334 ) 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 ) ( 0.5591334 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5174793 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5174793 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5591334 ) 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 = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2235603), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.4471205), wk = 0.0156250 k( 4) = ( 0.0000000 0.2415555 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2415555 0.2235603), wk = 0.0625000 k( 6) = ( 0.0000000 0.2415555 -0.4471205), wk = 0.0312500 k( 7) = ( 0.0000000 -0.4831111 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.4831111 0.2235603), wk = 0.0312500 k( 9) = ( 0.0000000 -0.4831111 -0.4471205), wk = 0.0156250 k( 10) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 -0.0000000 0.2235603), wk = 0.0625000 k( 12) = ( 0.2500000 -0.0000000 -0.4471205), wk = 0.0312500 k( 13) = ( 0.2500000 0.2415555 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2415555 0.2235603), wk = 0.1250000 k( 15) = ( 0.2500000 0.2415555 -0.4471205), wk = 0.0625000 k( 16) = ( 0.2500000 -0.4831111 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4831111 0.2235603), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4831111 -0.4471205), wk = 0.0312500 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 20) = ( -0.5000000 0.0000000 0.2235603), wk = 0.0312500 k( 21) = ( -0.5000000 0.0000000 -0.4471205), wk = 0.0156250 k( 22) = ( -0.5000000 0.2415555 0.0000000), wk = 0.0312500 k( 23) = ( -0.5000000 0.2415555 0.2235603), wk = 0.0625000 k( 24) = ( -0.5000000 0.2415555 -0.4471205), wk = 0.0312500 k( 25) = ( -0.5000000 -0.4831111 0.0000000), wk = 0.0156250 k( 26) = ( -0.5000000 -0.4831111 0.2235603), wk = 0.0312500 k( 27) = ( -0.5000000 -0.4831111 -0.4471205), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 10) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 12) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 15) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 k( 16) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 19) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0156250 k( 20) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0312500 k( 21) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0156250 k( 22) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 23) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0625000 k( 24) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 25) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 26) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 135925 G-vectors FFT dimensions: ( 64, 64, 72) Smooth grid: 132613 G-vectors FFT dimensions: ( 64, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.84 Mb ( 476, 116) NL pseudopotentials 1.06 Mb ( 238, 292) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1885) G-vector shells 0.01 Mb ( 963) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.37 Mb ( 476, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.03 Mb ( 292, 2, 116) Arrays for rho mixing 0.50 Mb ( 4096, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 95.89788, renormalised to 96.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 6.5 secs per-process dynamical memory: 121.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.1 total cpu time spent up to now is 26.4 secs total energy = -674.79468485 Ry Harris-Foulkes estimate = -677.43714920 Ry estimated scf accuracy < 3.39276080 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-03, avg # of iterations = 4.6 total cpu time spent up to now is 46.1 secs total energy = -675.15241419 Ry Harris-Foulkes estimate = -677.60754566 Ry estimated scf accuracy < 5.47385228 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-03, avg # of iterations = 3.9 total cpu time spent up to now is 62.1 secs total energy = -676.35445869 Ry Harris-Foulkes estimate = -676.38706396 Ry estimated scf accuracy < 0.08238596 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.58E-05, avg # of iterations = 3.7 negative rho (up, down): 2.099E-05 0.000E+00 total cpu time spent up to now is 78.1 secs total energy = -676.37124270 Ry Harris-Foulkes estimate = -676.37364334 Ry estimated scf accuracy < 0.00480749 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-06, avg # of iterations = 5.5 negative rho (up, down): 4.791E-05 0.000E+00 total cpu time spent up to now is 98.5 secs total energy = -676.37235650 Ry Harris-Foulkes estimate = -676.37346853 Ry estimated scf accuracy < 0.00238072 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-06, avg # of iterations = 4.1 negative rho (up, down): 5.305E-05 0.000E+00 total cpu time spent up to now is 113.6 secs total energy = -676.37293495 Ry Harris-Foulkes estimate = -676.37310809 Ry estimated scf accuracy < 0.00041733 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-07, avg # of iterations = 4.5 negative rho (up, down): 5.395E-05 0.000E+00 total cpu time spent up to now is 129.2 secs total energy = -676.37303268 Ry Harris-Foulkes estimate = -676.37303368 Ry estimated scf accuracy < 0.00000435 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-09, avg # of iterations = 4.1 negative rho (up, down): 5.537E-05 0.000E+00 total cpu time spent up to now is 151.1 secs total energy = -676.37303777 Ry Harris-Foulkes estimate = -676.37303760 Ry estimated scf accuracy < 0.00000070 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-10, avg # of iterations = 3.1 negative rho (up, down): 5.562E-05 0.000E+00 total cpu time spent up to now is 166.4 secs total energy = -676.37303791 Ry Harris-Foulkes estimate = -676.37303791 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-11, avg # of iterations = 3.6 negative rho (up, down): 5.561E-05 0.000E+00 total cpu time spent up to now is 182.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16617 PWs) bands (ev): -44.6229 -44.6229 -44.6193 -44.6193 -44.6130 -44.6130 -44.6096 -44.6096 -16.7208 -16.7208 -16.7146 -16.7146 -16.7047 -16.7047 -16.6809 -16.6809 -16.5630 -16.5630 -16.5562 -16.5562 -16.5386 -16.5386 -16.5196 -16.5196 -16.5143 -16.5143 -16.4819 -16.4819 -16.4437 -16.4437 -16.4415 -16.4415 -13.8597 -13.8597 -13.5858 -13.5858 -12.4542 -12.4542 -12.3428 -12.3428 -11.1164 -11.1164 -11.1008 -11.1008 -11.0243 -11.0243 -11.0152 -11.0152 -2.7906 -2.7906 -2.4925 -2.4925 -1.6438 -1.6438 -1.2636 -1.2636 -1.2302 -1.2302 -1.0097 -1.0097 0.2303 0.2303 0.5163 0.5163 1.2834 1.2834 1.5620 1.5620 1.8010 1.8010 1.8765 1.8765 2.4738 2.4738 2.5650 2.5650 4.0222 4.0222 4.3650 4.3650 4.3740 4.3740 4.4947 4.4947 4.5648 4.5648 4.6139 4.6139 4.9319 4.9319 4.9358 4.9358 5.6491 5.6491 5.7178 5.7178 9.3651 9.3651 10.8141 10.8141 11.5298 11.5298 11.5804 11.5804 11.6647 11.6647 11.6933 11.6933 12.0283 12.0283 12.4718 12.4718 12.8310 12.8310 12.9603 13.1091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2236 ( 16580 PWs) bands (ev): -44.6219 -44.6219 -44.6191 -44.6191 -44.6132 -44.6132 -44.6105 -44.6105 -16.7120 -16.7120 -16.7096 -16.7096 -16.7030 -16.7030 -16.6824 -16.6824 -16.5587 -16.5587 -16.5485 -16.5485 -16.5332 -16.5332 -16.5268 -16.5268 -16.5102 -16.5102 -16.4849 -16.4849 -16.4567 -16.4567 -16.4558 -16.4558 -13.8085 -13.8085 -13.6109 -13.6109 -12.4611 -12.4611 -12.3774 -12.3774 -11.1167 -11.1167 -11.1063 -11.1063 -11.0228 -11.0228 -11.0163 -11.0163 -2.6864 -2.6864 -2.4905 -2.4905 -1.4956 -1.4956 -1.2729 -1.2729 -1.1797 -1.1797 -1.0278 -1.0278 0.3048 0.3048 0.4759 0.4759 1.3210 1.3210 1.5177 1.5177 1.8039 1.8039 1.8583 1.8583 2.1709 2.1709 2.2473 2.2473 4.1444 4.1444 4.3493 4.3493 4.3956 4.3956 4.5100 4.5100 4.5562 4.5562 4.5614 4.5614 4.9281 4.9281 4.9353 4.9353 5.6615 5.6615 5.7101 5.7101 9.9584 9.9584 10.9653 10.9653 10.9983 10.9983 11.1110 11.1110 11.3559 11.3559 12.1203 12.1203 12.3331 12.3331 12.6254 12.6254 12.6645 12.6645 12.9538 12.9538 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.4471 ( 16538 PWs) bands (ev): -44.6200 -44.6200 -44.6200 -44.6200 -44.6124 -44.6124 -44.6124 -44.6124 -16.7057 -16.7057 -16.7057 -16.7057 -16.6906 -16.6906 -16.6906 -16.6906 -16.5439 -16.5439 -16.5439 -16.5439 -16.5321 -16.5321 -16.5321 -16.5321 -16.4972 -16.4972 -16.4972 -16.4972 -16.4724 -16.4724 -16.4724 -16.4724 -13.6968 -13.6968 -13.6968 -13.6968 -12.4398 -12.4398 -12.4398 -12.4398 -11.1143 -11.1143 -11.1143 -11.1143 -11.0194 -11.0194 -11.0194 -11.0194 -2.5409 -2.5409 -2.5409 -2.5409 -1.2587 -1.2587 -1.2587 -1.2587 -1.1169 -1.1169 -1.1169 -1.1169 0.4109 0.4109 0.4109 0.4109 1.4170 1.4170 1.4170 1.4170 1.8224 1.8224 1.8224 1.8224 1.8758 1.8758 1.8758 1.8758 4.3798 4.3798 4.3798 4.3798 4.3960 4.3960 4.3960 4.3960 4.5496 4.5496 4.5496 4.5496 4.9261 4.9261 4.9261 4.9261 5.6887 5.6887 5.6887 5.6887 10.4303 10.4303 10.4303 10.4303 11.5098 11.5098 11.5098 11.5098 11.5852 11.5852 11.5852 11.5852 12.0041 12.0041 12.0041 12.0041 12.5417 12.5417 12.5417 12.5417 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2416-0.0000 ( 16557 PWs) bands (ev): -44.6223 -44.6223 -44.6198 -44.6198 -44.6125 -44.6125 -44.6101 -44.6101 -16.7181 -16.7181 -16.7131 -16.7131 -16.7038 -16.7038 -16.6863 -16.6863 -16.5563 -16.5563 -16.5559 -16.5559 -16.5420 -16.5420 -16.5210 -16.5210 -16.5125 -16.5125 -16.4864 -16.4864 -16.4439 -16.4439 -16.4420 -16.4420 -13.7972 -13.7972 -13.5972 -13.5972 -12.4730 -12.4730 -12.3872 -12.3872 -11.1221 -11.1221 -11.1150 -11.1150 -11.0269 -11.0269 -11.0167 -11.0167 -2.7293 -2.7293 -2.5120 -2.5120 -1.5698 -1.5698 -1.3300 -1.3300 -1.1519 -1.1519 -0.9952 -0.9952 0.4524 0.4524 0.6408 0.6408 1.2551 1.2551 1.5511 1.5511 1.8669 1.8669 1.8943 1.8943 2.4916 2.4916 2.5535 2.5535 4.0669 4.0669 4.3525 4.3525 4.3786 4.3786 4.4092 4.4092 4.4752 4.4752 4.5039 4.5039 4.6051 4.6051 4.6563 4.6563 5.4358 5.4358 5.4911 5.4911 9.8228 9.8228 10.8465 10.8465 11.4208 11.4208 11.5208 11.5208 11.7684 11.7684 11.9988 11.9988 12.0848 12.0848 12.6514 12.6514 12.8370 12.8370 12.8806 12.8806 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2416 0.2236 ( 16566 PWs) bands (ev): -44.6215 -44.6215 -44.6194 -44.6194 -44.6129 -44.6129 -44.6110 -44.6110 -16.7104 -16.7104 -16.7089 -16.7089 -16.7014 -16.7014 -16.6869 -16.6869 -16.5540 -16.5540 -16.5483 -16.5483 -16.5358 -16.5358 -16.5226 -16.5226 -16.5124 -16.5124 -16.4893 -16.4893 -16.4578 -16.4578 -16.4555 -16.4555 -13.7541 -13.7541 -13.6091 -13.6091 -12.4864 -12.4864 -12.4214 -12.4214 -11.1232 -11.1232 -11.1186 -11.1186 -11.0253 -11.0253 -11.0181 -11.0181 -2.6422 -2.6422 -2.4905 -2.4905 -1.4373 -1.4373 -1.2993 -1.2993 -1.1231 -1.1231 -1.0083 -1.0083 0.5124 0.5124 0.6200 0.6200 1.2961 1.2961 1.5045 1.5045 1.8584 1.8584 1.8869 1.8869 2.1763 2.1763 2.2382 2.2382 4.1246 4.1246 4.3006 4.3006 4.4025 4.4025 4.4228 4.4228 4.4566 4.4566 4.5538 4.5538 4.6129 4.6129 4.6600 4.6600 5.4440 5.4440 5.4866 5.4866 10.2921 10.2921 11.0277 11.0277 11.2198 11.2198 11.3843 11.3843 11.6307 11.6307 11.7360 11.7360 12.3771 12.3771 12.5624 12.5624 12.7673 12.7673 12.8800 12.8800 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2416-0.4471 ( 16588 PWs) bands (ev): -44.6198 -44.6198 -44.6198 -44.6198 -44.6126 -44.6126 -44.6126 -44.6126 -16.7062 -16.7062 -16.7029 -16.7029 -16.6937 -16.6937 -16.6910 -16.6910 -16.5455 -16.5455 -16.5408 -16.5408 -16.5293 -16.5293 -16.5269 -16.5269 -16.5063 -16.5063 -16.4956 -16.4956 -16.4758 -16.4758 -16.4715 -16.4715 -13.6658 -13.6658 -13.6658 -13.6658 -12.4781 -12.4781 -12.4778 -12.4778 -11.1232 -11.1232 -11.1231 -11.1231 -11.0216 -11.0216 -11.0215 -11.0215 -2.5535 -2.5535 -2.4822 -2.4822 -1.2880 -1.2880 -1.2314 -1.2314 -1.0958 -1.0958 -1.0180 -1.0180 0.5802 0.5802 0.6153 0.6153 1.3921 1.3921 1.4017 1.4017 1.8178 1.8178 1.8270 1.8270 1.8950 1.8950 1.9050 1.9050 4.2172 4.2172 4.2239 4.2239 4.4297 4.4297 4.4375 4.4375 4.5426 4.5426 4.5469 4.5469 4.6217 4.6217 4.6472 4.6472 5.4555 5.4555 5.4801 5.4801 10.6348 10.6348 10.6424 10.6424 11.5192 11.5192 11.5455 11.5455 12.0031 12.0031 12.0209 12.0209 12.1213 12.1213 12.1254 12.1254 12.3770 12.3770 12.3800 12.3800 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4831 0.0000 ( 16584 PWs) bands (ev): -44.6211 -44.6211 -44.6211 -44.6211 -44.6113 -44.6113 -44.6113 -44.6113 -16.7136 -16.7136 -16.7136 -16.7136 -16.6973 -16.6973 -16.6973 -16.6973 -16.5525 -16.5525 -16.5525 -16.5525 -16.5368 -16.5368 -16.5368 -16.5368 -16.4984 -16.4984 -16.4984 -16.4984 -16.4433 -16.4433 -16.4433 -16.4433 -13.6710 -13.6710 -13.6710 -13.6710 -12.4632 -12.4632 -12.4632 -12.4632 -11.1174 -11.1174 -11.1174 -11.1174 -11.0341 -11.0341 -11.0341 -11.0341 -2.5989 -2.5989 -2.5989 -2.5989 -1.4306 -1.4306 -1.4306 -1.4306 -1.0511 -1.0511 -1.0511 -1.0511 0.7264 0.7264 0.7264 0.7264 1.5551 1.5551 1.5551 1.5551 1.7666 1.7666 1.7666 1.7666 2.5252 2.5252 2.5252 2.5252 4.2428 4.2428 4.2428 4.2428 4.2694 4.2694 4.2694 4.2694 4.3680 4.3680 4.3680 4.3680 4.3788 4.3788 4.3788 4.3788 5.3026 5.3026 5.3026 5.3026 10.7328 10.7328 10.7328 10.7328 11.0551 11.0551 11.0551 11.0551 12.0245 12.0245 12.0245 12.0245 12.7790 12.7790 12.7790 12.7790 12.8250 12.8250 12.8250 12.8250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4831 0.2236 ( 16566 PWs) bands (ev): -44.6204 -44.6204 -44.6204 -44.6204 -44.6120 -44.6120 -44.6120 -44.6120 -16.7083 -16.7083 -16.7083 -16.7083 -16.6960 -16.6960 -16.6958 -16.6958 -16.5482 -16.5482 -16.5478 -16.5478 -16.5324 -16.5324 -16.5322 -16.5322 -16.5022 -16.5022 -16.5003 -16.5003 -16.4576 -16.4576 -16.4562 -16.4562 -13.6522 -13.6522 -13.6522 -13.6522 -12.4907 -12.4907 -12.4907 -12.4907 -11.1196 -11.1196 -11.1194 -11.1194 -11.0337 -11.0337 -11.0337 -11.0337 -2.5462 -2.5462 -2.5424 -2.5424 -1.3385 -1.3385 -1.3188 -1.3188 -1.0673 -1.0673 -1.0582 -1.0582 0.7604 0.7604 0.7607 0.7607 1.5690 1.5690 1.5700 1.5700 1.7293 1.7293 1.7418 1.7418 2.2025 2.2025 2.2059 2.2059 4.1605 4.1605 4.1638 4.1638 4.2600 4.2600 4.2658 4.2658 4.3898 4.3898 4.4044 4.4044 4.4805 4.4805 4.4830 4.4830 5.3025 5.3025 5.3034 5.3034 10.8472 10.8472 10.8588 10.8588 11.3812 11.3812 11.4080 11.4080 11.8324 11.8324 11.8871 11.8871 12.3308 12.3308 12.3890 12.3890 12.7577 12.7577 12.7607 12.7607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4831-0.4471 ( 16500 PWs) bands (ev): -44.6195 -44.6195 -44.6195 -44.6195 -44.6128 -44.6128 -44.6128 -44.6128 -16.7031 -16.7031 -16.7031 -16.7031 -16.6942 -16.6942 -16.6942 -16.6942 -16.5418 -16.5418 -16.5418 -16.5418 -16.5248 -16.5248 -16.5248 -16.5248 -16.5051 -16.5051 -16.5051 -16.5051 -16.4742 -16.4742 -16.4742 -16.4742 -13.6326 -13.6326 -13.6326 -13.6326 -12.5191 -12.5191 -12.5191 -12.5191 -11.1216 -11.1216 -11.1216 -11.1216 -11.0333 -11.0333 -11.0333 -11.0333 -2.4957 -2.4957 -2.4957 -2.4957 -1.2173 -1.2173 -1.2173 -1.2173 -1.0546 -1.0546 -1.0546 -1.0546 0.8202 0.8202 0.8202 0.8202 1.5922 1.5922 1.5922 1.5922 1.6722 1.6722 1.6722 1.6722 1.8548 1.8548 1.8548 1.8548 4.1252 4.1252 4.1252 4.1252 4.2477 4.2477 4.2477 4.2477 4.4405 4.4405 4.4405 4.4405 4.5608 4.5608 4.5608 4.5608 5.3038 5.3038 5.3038 5.3038 11.0070 11.0070 11.0070 11.0070 11.2866 11.2866 11.2866 11.2866 12.0490 12.0490 12.0490 12.0490 12.3389 12.3389 12.3389 12.3389 12.4728 12.4728 12.4728 12.4728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16576 PWs) bands (ev): -44.6229 -44.6229 -44.6193 -44.6193 -44.6130 -44.6130 -44.6096 -44.6096 -16.7192 -16.7192 -16.7149 -16.7149 -16.7050 -16.7050 -16.6851 -16.6851 -16.5635 -16.5635 -16.5553 -16.5553 -16.5389 -16.5389 -16.5195 -16.5195 -16.5170 -16.5170 -16.4820 -16.4820 -16.4437 -16.4437 -16.4416 -16.4416 -13.8201 -13.8201 -13.5855 -13.5855 -12.4855 -12.4855 -12.3378 -12.3378 -11.1601 -11.1601 -11.0804 -11.0804 -11.0218 -11.0218 -11.0148 -11.0148 -2.7898 -2.7898 -2.5073 -2.5073 -1.6518 -1.6518 -1.3499 -1.3499 -1.2554 -1.2554 -1.0622 -1.0622 0.3550 0.3550 0.5735 0.5735 1.4741 1.4741 1.6656 1.6656 1.9002 1.9002 2.0357 2.0357 2.3456 2.3456 2.6977 2.6977 4.0610 4.0610 4.1407 4.1407 4.1955 4.1955 4.2158 4.2158 4.5184 4.5184 4.5742 4.5742 4.9119 4.9119 4.9186 4.9186 5.6409 5.6409 5.7378 5.7378 9.9168 9.9168 10.7210 10.7210 11.1860 11.1860 11.5591 11.5591 11.7779 11.7779 11.8286 11.8286 12.1799 12.1799 12.3477 12.3477 12.7185 12.7185 12.9028 12.9028 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2236 ( 16596 PWs) bands (ev): -44.6219 -44.6219 -44.6191 -44.6191 -44.6132 -44.6132 -44.6105 -44.6105 -16.7121 -16.7121 -16.7091 -16.7091 -16.7032 -16.7032 -16.6857 -16.6857 -16.5589 -16.5589 -16.5483 -16.5483 -16.5337 -16.5337 -16.5273 -16.5273 -16.5122 -16.5122 -16.4852 -16.4852 -16.4566 -16.4566 -16.4554 -16.4554 -13.7754 -13.7754 -13.6061 -13.6061 -12.4857 -12.4857 -12.3776 -12.3776 -11.1508 -11.1508 -11.0944 -11.0944 -11.0206 -11.0206 -11.0157 -11.0157 -2.6958 -2.6958 -2.5063 -2.5063 -1.5030 -1.5030 -1.3362 -1.3362 -1.2291 -1.2291 -1.0776 -1.0776 0.4178 0.4178 0.5500 0.5500 1.5013 1.5013 1.6361 1.6361 1.9154 1.9154 2.0075 2.0075 2.0841 2.0841 2.3437 2.3437 4.1319 4.1319 4.1672 4.1672 4.1907 4.1907 4.2655 4.2655 4.5076 4.5076 4.5322 4.5322 4.9061 4.9061 4.9192 4.9192 5.6579 5.6579 5.7262 5.7262 10.4160 10.4160 10.8357 10.8357 11.0386 11.0386 11.2296 11.2296 11.4033 11.4033 12.1066 12.1066 12.4050 12.4050 12.5042 12.5042 12.5736 12.5736 12.6647 12.6647 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.4471 ( 16602 PWs) bands (ev): -44.6200 -44.6200 -44.6200 -44.6200 -44.6124 -44.6124 -44.6124 -44.6124 -16.7060 -16.7060 -16.7060 -16.7060 -16.6918 -16.6918 -16.6918 -16.6918 -16.5441 -16.5441 -16.5441 -16.5441 -16.5330 -16.5330 -16.5330 -16.5330 -16.4980 -16.4980 -16.4980 -16.4980 -16.4719 -16.4719 -16.4719 -16.4719 -13.6788 -13.6788 -13.6788 -13.6788 -12.4516 -12.4516 -12.4516 -12.4516 -11.1249 -11.1249 -11.1249 -11.1249 -11.0180 -11.0180 -11.0180 -11.0180 -2.5590 -2.5590 -2.5590 -2.5590 -1.2939 -1.2939 -1.2939 -1.2939 -1.1685 -1.1685 -1.1685 -1.1685 0.5134 0.5134 0.5134 0.5134 1.5684 1.5684 1.5684 1.5684 1.8673 1.8673 1.8673 1.8673 1.9650 1.9650 1.9650 1.9650 4.1566 4.1566 4.1566 4.1566 4.3815 4.3815 4.3815 4.3815 4.4246 4.4246 4.4246 4.4246 4.9092 4.9092 4.9092 4.9092 5.6953 5.6953 5.6953 5.6953 10.6332 10.6332 10.6332 10.6332 11.3970 11.3970 11.3970 11.3970 11.6762 11.6762 11.6762 11.6762 12.1470 12.1470 12.1470 12.1470 12.6767 12.6767 12.6767 12.6767 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2416-0.0000 ( 16581 PWs) bands (ev): -44.6223 -44.6223 -44.6198 -44.6198 -44.6125 -44.6125 -44.6101 -44.6101 -16.7169 -16.7169 -16.7135 -16.7135 -16.7049 -16.7049 -16.6902 -16.6902 -16.5567 -16.5567 -16.5553 -16.5553 -16.5423 -16.5423 -16.5231 -16.5231 -16.5124 -16.5124 -16.4865 -16.4865 -16.4440 -16.4440 -16.4420 -16.4420 -13.7653 -13.7653 -13.5948 -13.5948 -12.4844 -12.4844 -12.3775 -12.3775 -11.1719 -11.1719 -11.1028 -11.1028 -11.0319 -11.0319 -11.0208 -11.0208 -2.7199 -2.7199 -2.5141 -2.5141 -1.5627 -1.5627 -1.3292 -1.3292 -1.1813 -1.1813 -1.0147 -1.0147 0.5034 0.5034 0.6497 0.6497 1.4278 1.4278 1.6343 1.6343 1.8632 1.8632 1.9540 1.9540 2.4045 2.4045 2.6528 2.6528 3.9637 3.9637 4.1313 4.1313 4.1569 4.1569 4.2163 4.2163 4.5013 4.5013 4.5962 4.5962 4.6692 4.6692 4.7230 4.7230 5.4635 5.4635 5.5435 5.5435 10.2189 10.2189 10.8326 10.8326 11.2495 11.2495 11.3943 11.3943 11.8119 11.8119 11.9971 11.9971 12.2452 12.2452 12.5843 12.5843 12.7942 12.7942 12.8558 12.8558 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2416 0.2236 ( 16590 PWs) bands (ev): -44.6215 -44.6215 -44.6194 -44.6194 -44.6129 -44.6129 -44.6110 -44.6110 -16.7107 -16.7107 -16.7086 -16.7086 -16.7021 -16.7021 -16.6899 -16.6899 -16.5541 -16.5541 -16.5484 -16.5484 -16.5363 -16.5363 -16.5238 -16.5238 -16.5130 -16.5130 -16.4895 -16.4895 -16.4576 -16.4576 -16.4551 -16.4551 -13.7279 -13.7279 -13.6043 -13.6043 -12.4924 -12.4924 -12.4138 -12.4138 -11.1629 -11.1629 -11.1134 -11.1134 -11.0318 -11.0318 -11.0234 -11.0234 -2.6381 -2.6381 -2.4958 -2.4958 -1.4350 -1.4350 -1.2860 -1.2860 -1.1579 -1.1579 -1.0333 -1.0333 0.5565 0.5565 0.6394 0.6394 1.4565 1.4565 1.6023 1.6023 1.8680 1.8680 1.9304 1.9304 2.1367 2.1367 2.3136 2.3136 4.0159 4.0159 4.0874 4.0874 4.2106 4.2106 4.2813 4.2813 4.5025 4.5025 4.5526 4.5526 4.6660 4.6660 4.7135 4.7135 5.4763 5.4763 5.5342 5.5342 10.5752 10.5752 11.0417 11.0417 11.2453 11.2453 11.4131 11.4131 11.4799 11.4799 11.9092 11.9092 12.2354 12.2354 12.5598 12.5598 12.7233 12.7233 12.7772 12.7772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2416-0.4471 ( 16580 PWs) bands (ev): -44.6198 -44.6198 -44.6198 -44.6198 -44.6126 -44.6126 -44.6126 -44.6126 -16.7067 -16.7067 -16.7034 -16.7034 -16.6947 -16.6947 -16.6922 -16.6922 -16.5461 -16.5461 -16.5414 -16.5414 -16.5300 -16.5300 -16.5272 -16.5272 -16.5070 -16.5070 -16.4957 -16.4957 -16.4753 -16.4753 -16.4707 -16.4707 -13.6519 -13.6519 -13.6519 -13.6519 -12.4757 -12.4757 -12.4753 -12.4753 -11.1390 -11.1390 -11.1388 -11.1388 -11.0287 -11.0287 -11.0287 -11.0287 -2.5461 -2.5461 -2.4988 -2.4988 -1.2796 -1.2796 -1.2391 -1.2391 -1.0999 -1.0999 -1.0664 -1.0664 0.6326 0.6326 0.6361 0.6361 1.5268 1.5268 1.5280 1.5280 1.8325 1.8325 1.8332 1.8332 1.9348 1.9348 1.9431 1.9431 4.0661 4.0661 4.0689 4.0689 4.3733 4.3733 4.3779 4.3779 4.4506 4.4506 4.4509 4.4509 4.6652 4.6652 4.6972 4.6972 5.5008 5.5008 5.5139 5.5139 10.8120 10.8120 10.8142 10.8142 11.3985 11.3985 11.4108 11.4108 11.9244 11.9244 11.9326 11.9326 12.2473 12.2473 12.2522 12.2522 12.4492 12.4492 12.4588 12.4588 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4831 0.0000 ( 16570 PWs) bands (ev): -44.6211 -44.6211 -44.6211 -44.6211 -44.6113 -44.6113 -44.6113 -44.6113 -16.7131 -16.7131 -16.7131 -16.7131 -16.7002 -16.7002 -16.7002 -16.7002 -16.5521 -16.5521 -16.5521 -16.5521 -16.5377 -16.5377 -16.5377 -16.5377 -16.4983 -16.4983 -16.4983 -16.4983 -16.4432 -16.4432 -16.4432 -16.4432 -13.6567 -13.6567 -13.6567 -13.6567 -12.4519 -12.4519 -12.4519 -12.4519 -11.1493 -11.1493 -11.1493 -11.1493 -11.0386 -11.0386 -11.0386 -11.0386 -2.5855 -2.5855 -2.5855 -2.5855 -1.4073 -1.4073 -1.4073 -1.4073 -1.0203 -1.0203 -1.0203 -1.0203 0.7068 0.7068 0.7068 0.7068 1.5977 1.5977 1.5977 1.5977 1.7253 1.7253 1.7253 1.7253 2.5352 2.5352 2.5352 2.5352 3.9853 3.9853 3.9853 3.9853 4.2393 4.2393 4.2393 4.2393 4.3804 4.3804 4.3804 4.3804 4.5618 4.5618 4.5618 4.5618 5.3600 5.3600 5.3600 5.3600 10.8327 10.8327 10.8327 10.8327 11.0772 11.0772 11.0772 11.0772 12.0574 12.0574 12.0574 12.0574 12.7063 12.7063 12.7063 12.7063 12.7562 12.7562 12.7562 12.7562 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4831 0.2236 ( 16578 PWs) bands (ev): -44.6204 -44.6204 -44.6204 -44.6204 -44.6120 -44.6120 -44.6120 -44.6120 -16.7084 -16.7084 -16.7083 -16.7083 -16.6982 -16.6982 -16.6978 -16.6978 -16.5482 -16.5482 -16.5482 -16.5482 -16.5331 -16.5331 -16.5330 -16.5330 -16.5020 -16.5020 -16.5003 -16.5003 -16.4573 -16.4573 -16.4559 -16.4559 -13.6404 -13.6404 -13.6404 -13.6404 -12.4766 -12.4766 -12.4766 -12.4766 -11.1468 -11.1468 -11.1466 -11.1466 -11.0430 -11.0430 -11.0429 -11.0429 -2.5349 -2.5349 -2.5317 -2.5317 -1.3219 -1.3219 -1.2996 -1.2996 -1.0367 -1.0367 -1.0226 -1.0226 0.7348 0.7348 0.7380 0.7380 1.6073 1.6073 1.6127 1.6127 1.6969 1.6969 1.7013 1.7013 2.2259 2.2259 2.2364 2.2364 4.0197 4.0197 4.0255 4.0255 4.2606 4.2606 4.2636 4.2636 4.3540 4.3540 4.3558 4.3558 4.5550 4.5550 4.5590 4.5590 5.3599 5.3599 5.3606 5.3606 10.9666 10.9666 10.9793 10.9793 11.3305 11.3305 11.3568 11.3568 11.8252 11.8252 11.8365 11.8365 12.4134 12.4134 12.4243 12.4243 12.7213 12.7213 12.7429 12.7429 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4831-0.4471 ( 16576 PWs) bands (ev): -44.6195 -44.6195 -44.6195 -44.6195 -44.6128 -44.6128 -44.6128 -44.6128 -16.7040 -16.7040 -16.7040 -16.7040 -16.6952 -16.6952 -16.6952 -16.6952 -16.5428 -16.5428 -16.5428 -16.5428 -16.5254 -16.5254 -16.5254 -16.5254 -16.5048 -16.5048 -16.5048 -16.5048 -16.4736 -16.4736 -16.4736 -16.4736 -13.6234 -13.6234 -13.6234 -13.6234 -12.5020 -12.5020 -12.5020 -12.5020 -11.1438 -11.1438 -11.1438 -11.1438 -11.0476 -11.0476 -11.0476 -11.0476 -2.4869 -2.4869 -2.4869 -2.4869 -1.2085 -1.2085 -1.2085 -1.2085 -1.0171 -1.0171 -1.0171 -1.0171 0.7900 0.7900 0.7900 0.7900 1.6215 1.6215 1.6215 1.6215 1.6576 1.6576 1.6576 1.6576 1.8873 1.8873 1.8873 1.8873 4.0804 4.0804 4.0804 4.0804 4.2809 4.2809 4.2809 4.2809 4.3815 4.3815 4.3815 4.3815 4.5130 4.5130 4.5130 4.5130 5.3604 5.3604 5.3604 5.3604 11.1439 11.1439 11.1439 11.1439 11.2578 11.2578 11.2578 11.2578 12.0011 12.0011 12.0011 12.0011 12.2376 12.2376 12.2376 12.2376 12.4805 12.4805 12.4805 12.4805 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16566 PWs) bands (ev): -44.6229 -44.6229 -44.6193 -44.6193 -44.6130 -44.6130 -44.6096 -44.6096 -16.7174 -16.7174 -16.7156 -16.7156 -16.7051 -16.7051 -16.6896 -16.6896 -16.5639 -16.5639 -16.5545 -16.5545 -16.5393 -16.5393 -16.5198 -16.5198 -16.5194 -16.5194 -16.4822 -16.4822 -16.4438 -16.4438 -16.4418 -16.4418 -13.7767 -13.7767 -13.5876 -13.5876 -12.5165 -12.5165 -12.3348 -12.3348 -11.1864 -11.1864 -11.0771 -11.0771 -11.0186 -11.0186 -11.0151 -11.0151 -2.7926 -2.7926 -2.5202 -2.5202 -1.6554 -1.6554 -1.4358 -1.4358 -1.2783 -1.2783 -1.1128 -1.1128 0.5453 0.5453 0.6171 0.6171 1.6677 1.6677 1.7486 1.7486 2.0098 2.0098 2.1849 2.1849 2.2746 2.2746 2.7774 2.7774 3.8751 3.8751 3.8915 3.8915 4.0306 4.0306 4.1073 4.1073 4.5271 4.5271 4.5461 4.5461 4.8800 4.8800 4.8976 4.8976 5.6393 5.6393 5.7686 5.7686 10.6334 10.6335 10.7932 10.7932 10.9448 10.9448 11.1658 11.1658 11.7780 11.7780 11.8477 11.8477 12.0905 12.0905 12.6040 12.6040 12.6930 12.6930 12.9433 12.9433 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2236 ( 16582 PWs) bands (ev): -44.6219 -44.6219 -44.6191 -44.6191 -44.6132 -44.6132 -44.6105 -44.6105 -16.7121 -16.7121 -16.7085 -16.7085 -16.7033 -16.7033 -16.6891 -16.6891 -16.5590 -16.5590 -16.5480 -16.5480 -16.5343 -16.5343 -16.5279 -16.5279 -16.5139 -16.5139 -16.4855 -16.4855 -16.4565 -16.4565 -16.4551 -16.4551 -13.7396 -13.7396 -13.6027 -13.6027 -12.5106 -12.5106 -12.3791 -12.3791 -11.1723 -11.1723 -11.0948 -11.0948 -11.0179 -11.0179 -11.0155 -11.0155 -2.7083 -2.7083 -2.5207 -2.5207 -1.5063 -1.5063 -1.4129 -1.4129 -1.2589 -1.2589 -1.1293 -1.1293 0.5764 0.5764 0.6374 0.6374 1.6797 1.6797 1.7369 1.7369 1.9992 1.9992 2.0604 2.0604 2.1548 2.1548 2.4046 2.4046 3.8670 3.8670 3.8815 3.8815 4.1082 4.1082 4.1915 4.1915 4.5033 4.5033 4.5203 4.5203 4.8778 4.8778 4.8951 4.8951 5.6610 5.6610 5.7526 5.7526 10.6318 10.6318 10.6847 10.6847 11.2538 11.2538 11.4525 11.4525 11.6185 11.6185 12.1937 12.1937 12.2300 12.2300 12.3501 12.3501 12.5085 12.5085 12.7151 12.7151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.4471 ( 16608 PWs) bands (ev): -44.6200 -44.6200 -44.6200 -44.6200 -44.6124 -44.6124 -44.6124 -44.6124 -16.7062 -16.7062 -16.7062 -16.7062 -16.6929 -16.6929 -16.6929 -16.6929 -16.5442 -16.5442 -16.5442 -16.5442 -16.5338 -16.5338 -16.5338 -16.5338 -16.4987 -16.4987 -16.4987 -16.4987 -16.4713 -16.4713 -16.4713 -16.4713 -13.6603 -13.6603 -13.6603 -13.6603 -12.4640 -12.4640 -12.4640 -12.4640 -11.1353 -11.1353 -11.1353 -11.1353 -11.0165 -11.0165 -11.0165 -11.0165 -2.5778 -2.5778 -2.5778 -2.5778 -1.3380 -1.3380 -1.3380 -1.3380 -1.2070 -1.2070 -1.2070 -1.2070 0.6493 0.6493 0.6493 0.6493 1.7093 1.7093 1.7093 1.7093 1.8598 1.8598 1.8598 1.8598 2.1026 2.1026 2.1026 2.1026 3.8537 3.8537 3.8537 3.8537 4.3673 4.3673 4.3673 4.3673 4.3759 4.3759 4.3759 4.3759 4.8866 4.8866 4.8866 4.8866 5.7101 5.7101 5.7101 5.7101 10.7293 10.7293 10.7293 10.7293 11.2186 11.2186 11.2186 11.2186 11.8932 11.8932 11.8932 11.8932 12.3742 12.3742 12.3742 12.3742 12.9054 12.9054 12.9054 12.9054 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2416 0.0000 ( 16600 PWs) bands (ev): -44.6223 -44.6223 -44.6198 -44.6198 -44.6125 -44.6125 -44.6101 -44.6101 -16.7157 -16.7157 -16.7140 -16.7140 -16.7058 -16.7058 -16.6941 -16.6941 -16.5569 -16.5569 -16.5547 -16.5547 -16.5426 -16.5426 -16.5252 -16.5252 -16.5122 -16.5122 -16.4866 -16.4866 -16.4441 -16.4441 -16.4419 -16.4419 -13.7310 -13.7310 -13.5940 -13.5940 -12.4968 -12.4968 -12.3675 -12.3675 -11.2027 -11.2027 -11.1104 -11.1104 -11.0355 -11.0355 -11.0258 -11.0258 -2.7120 -2.7120 -2.5142 -2.5142 -1.5494 -1.5494 -1.3293 -1.3293 -1.2315 -1.2315 -1.0232 -1.0232 0.5946 0.5946 0.6632 0.6632 1.6352 1.6352 1.6914 1.6914 1.8583 1.8583 1.9702 1.9702 2.3530 2.3530 2.7172 2.7172 3.9030 3.9030 3.9470 3.9470 3.9753 3.9753 4.0480 4.0480 4.5929 4.5929 4.6063 4.6063 4.6732 4.6732 4.7380 4.7380 5.4908 5.4908 5.5857 5.5857 10.8660 10.8660 10.8840 10.8840 11.0292 11.0292 11.0661 11.0661 11.7834 11.7834 12.0174 12.0174 12.3195 12.3195 12.7243 12.7243 12.8093 12.8093 13.0293 13.0293 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2416 0.2236 ( 16576 PWs) bands (ev): -44.6215 -44.6215 -44.6194 -44.6194 -44.6129 -44.6129 -44.6110 -44.6110 -16.7111 -16.7111 -16.7083 -16.7083 -16.7027 -16.7027 -16.6930 -16.6930 -16.5541 -16.5541 -16.5485 -16.5485 -16.5368 -16.5368 -16.5251 -16.5251 -16.5133 -16.5133 -16.4896 -16.4896 -16.4575 -16.4575 -16.4547 -16.4547 -13.7000 -13.7000 -13.6005 -13.6005 -12.4995 -12.4995 -12.4057 -12.4057 -11.1887 -11.1887 -11.1215 -11.1215 -11.0381 -11.0381 -11.0295 -11.0295 -2.6360 -2.6360 -2.4986 -2.4986 -1.4247 -1.4247 -1.2794 -1.2794 -1.2059 -1.2059 -1.0519 -1.0519 0.6249 0.6249 0.6828 0.6828 1.6418 1.6418 1.6831 1.6831 1.8594 1.8594 1.9475 1.9475 2.1123 2.1123 2.3714 2.3714 3.8776 3.8776 3.9498 3.9498 4.0663 4.0663 4.1471 4.1471 4.5496 4.5496 4.5591 4.5591 4.6668 4.6668 4.7252 4.7252 5.5060 5.5060 5.5739 5.5739 10.8059 10.8059 10.9140 10.9140 11.3292 11.3292 11.4398 11.4398 11.5188 11.5188 12.2637 12.2637 12.3237 12.3237 12.5190 12.5190 12.6580 12.6580 12.7521 12.7521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2416-0.4471 ( 16596 PWs) bands (ev): -44.6198 -44.6198 -44.6198 -44.6198 -44.6126 -44.6126 -44.6126 -44.6126 -16.7072 -16.7072 -16.7040 -16.7040 -16.6958 -16.6958 -16.6933 -16.6933 -16.5467 -16.5467 -16.5420 -16.5420 -16.5307 -16.5307 -16.5275 -16.5275 -16.5076 -16.5076 -16.4958 -16.4958 -16.4749 -16.4749 -16.4701 -16.4701 -13.6378 -13.6378 -13.6377 -13.6377 -12.4735 -12.4735 -12.4730 -12.4730 -11.1542 -11.1542 -11.1539 -11.1539 -11.0365 -11.0365 -11.0364 -11.0364 -2.5386 -2.5386 -2.5151 -2.5151 -1.2649 -1.2649 -1.2491 -1.2491 -1.1157 -1.1157 -1.1133 -1.1133 0.6860 0.6860 0.7100 0.7100 1.6519 1.6519 1.6624 1.6624 1.8330 1.8330 1.8403 1.8403 1.9631 1.9631 1.9641 1.9641 3.9037 3.9037 3.9056 3.9056 4.3322 4.3322 4.3358 4.3358 4.3964 4.3964 4.3999 4.3999 4.6658 4.6658 4.7102 4.7102 5.5398 5.5398 5.5434 5.5434 10.8904 10.8904 10.8970 10.8970 11.3609 11.3609 11.3609 11.3609 11.9129 11.9129 11.9168 11.9168 12.3111 12.3111 12.3719 12.3719 12.6391 12.6391 12.6845 12.6845 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4831 0.0000 ( 16600 PWs) bands (ev): -44.6211 -44.6211 -44.6211 -44.6211 -44.6113 -44.6113 -44.6113 -44.6113 -16.7127 -16.7127 -16.7127 -16.7127 -16.7031 -16.7031 -16.7031 -16.7031 -16.5518 -16.5518 -16.5518 -16.5518 -16.5387 -16.5387 -16.5387 -16.5387 -16.4981 -16.4981 -16.4981 -16.4981 -16.4432 -16.4432 -16.4432 -16.4432 -13.6424 -13.6424 -13.6424 -13.6424 -12.4399 -12.4399 -12.4399 -12.4399 -11.1803 -11.1803 -11.1803 -11.1803 -11.0446 -11.0446 -11.0446 -11.0446 -2.5718 -2.5718 -2.5718 -2.5718 -1.3821 -1.3821 -1.3821 -1.3821 -0.9897 -0.9897 -0.9897 -0.9897 0.6779 0.6779 0.6779 0.6779 1.5924 1.5924 1.5924 1.5924 1.7463 1.7463 1.7463 1.7463 2.5469 2.5469 2.5469 2.5469 3.8323 3.8323 3.8323 3.8323 4.1913 4.1913 4.1913 4.1913 4.4247 4.4247 4.4247 4.4247 4.6430 4.6430 4.6430 4.6430 5.3820 5.3820 5.3820 5.3820 10.9503 10.9503 10.9503 10.9503 11.1089 11.1089 11.1089 11.1089 12.1459 12.1459 12.1459 12.1459 12.6044 12.6044 12.6044 12.6044 12.7650 12.7650 12.7650 12.7650 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4831 0.2236 ( 16628 PWs) bands (ev): -44.6204 -44.6204 -44.6204 -44.6204 -44.6120 -44.6120 -44.6120 -44.6120 -16.7086 -16.7086 -16.7084 -16.7084 -16.7003 -16.7003 -16.6997 -16.6997 -16.5487 -16.5487 -16.5481 -16.5481 -16.5340 -16.5340 -16.5337 -16.5337 -16.5018 -16.5018 -16.5002 -16.5002 -16.4570 -16.4570 -16.4556 -16.4556 -13.6286 -13.6286 -13.6285 -13.6285 -12.4618 -12.4618 -12.4618 -12.4618 -11.1741 -11.1741 -11.1738 -11.1738 -11.0528 -11.0528 -11.0527 -11.0527 -2.5233 -2.5233 -2.5208 -2.5208 -1.3040 -1.3040 -1.2794 -1.2794 -1.0052 -1.0052 -0.9859 -0.9859 0.6982 0.6982 0.7051 0.7051 1.5828 1.5828 1.5902 1.5902 1.7429 1.7429 1.7430 1.7430 2.2504 2.2504 2.2673 2.2673 3.8977 3.8977 3.9056 3.9056 4.2132 4.2132 4.2195 4.2195 4.3949 4.3949 4.4000 4.4000 4.5886 4.5886 4.5928 4.5928 5.3819 5.3819 5.3825 5.3825 11.0703 11.0703 11.0819 11.0819 11.3274 11.3274 11.3548 11.3548 11.7652 11.7652 11.7758 11.7758 12.6816 12.6816 12.7046 12.7046 12.7812 12.7812 12.8126 12.8126 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4831-0.4471 ( 16600 PWs) bands (ev): -44.6195 -44.6195 -44.6195 -44.6195 -44.6128 -44.6128 -44.6128 -44.6128 -16.7049 -16.7049 -16.7049 -16.7049 -16.6962 -16.6962 -16.6962 -16.6962 -16.5437 -16.5437 -16.5437 -16.5437 -16.5260 -16.5260 -16.5260 -16.5260 -16.5045 -16.5045 -16.5045 -16.5045 -16.4731 -16.4731 -16.4731 -16.4731 -13.6142 -13.6142 -13.6142 -13.6142 -12.4842 -12.4842 -12.4842 -12.4842 -11.1665 -11.1665 -11.1665 -11.1665 -11.0619 -11.0619 -11.0619 -11.0619 -2.4779 -2.4779 -2.4779 -2.4779 -1.1987 -1.1987 -1.1987 -1.1987 -0.9777 -0.9777 -0.9777 -0.9777 0.7471 0.7471 0.7471 0.7471 1.5690 1.5690 1.5690 1.5690 1.7403 1.7403 1.7403 1.7403 1.9228 1.9228 1.9228 1.9228 4.0190 4.0190 4.0190 4.0190 4.3017 4.3017 4.3017 4.3017 4.3677 4.3677 4.3677 4.3677 4.4666 4.4666 4.4666 4.4666 5.3819 5.3819 5.3819 5.3819 11.0240 11.0240 11.0240 11.0240 11.5805 11.5805 11.5805 11.5805 11.9393 11.9393 11.9393 11.9393 12.1483 12.1483 12.1483 12.1483 12.7779 12.7779 12.7779 12.7779 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.7188 ev ! total energy = -676.37303792 Ry Harris-Foulkes estimate = -676.37303792 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -386.05299365 Ry hartree contribution = 239.65603957 Ry xc contribution = -123.52160053 Ry ewald contribution = -406.45448331 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CsNa2BO3.save init_run : 4.64s CPU 4.80s WALL ( 1 calls) electrons : 172.12s CPU 176.08s WALL ( 1 calls) Called by init_run: wfcinit : 4.04s CPU 4.10s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 154.14s CPU 157.85s WALL ( 10 calls) sum_band : 15.88s CPU 16.09s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 11 calls) v_h : 0.02s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.05s WALL ( 11 calls) newd : 2.13s CPU 2.13s WALL ( 11 calls) mix_rho : 0.04s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.42s WALL ( 567 calls) cegterg : 148.48s CPU 151.85s WALL ( 270 calls) Called by sum_band: sum_band:bec : 0.56s CPU 0.56s WALL ( 270 calls) addusdens : 0.12s CPU 0.13s WALL ( 10 calls) Called by *egterg: h_psi : 88.51s CPU 89.93s WALL ( 1490 calls) s_psi : 4.84s CPU 4.85s WALL ( 1490 calls) g_psi : 0.19s CPU 0.18s WALL ( 1193 calls) cdiaghg : 39.08s CPU 39.15s WALL ( 1463 calls) cegterg:over : 8.04s CPU 8.03s WALL ( 1193 calls) cegterg:upda : 6.02s CPU 6.07s WALL ( 1193 calls) cegterg:last : 1.89s CPU 1.88s WALL ( 270 calls) cdiaghg:chol : 1.80s CPU 1.81s WALL ( 1463 calls) cdiaghg:inve : 1.34s CPU 1.35s WALL ( 1463 calls) cdiaghg:para : 2.71s CPU 2.78s WALL ( 2926 calls) Called by h_psi: h_psi:vloc : 72.15s CPU 73.36s WALL ( 1490 calls) h_psi:vnl : 16.10s CPU 16.29s WALL ( 1490 calls) add_vuspsi : 8.30s CPU 8.53s WALL ( 1490 calls) General routines calbec : 10.25s CPU 10.24s WALL ( 1760 calls) fft : 0.12s CPU 0.12s WALL ( 325 calls) ffts : 0.03s CPU 0.03s WALL ( 84 calls) fftw : 81.34s CPU 82.76s WALL ( 437732 calls) interpolate : 0.06s CPU 0.07s WALL ( 84 calls) Parallel routines fft_scatter : 50.21s CPU 51.11s WALL ( 438141 calls) PWSCF : 3m 7.06s CPU 3m14.07s WALL This run was terminated on: 22:55:40 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=