Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:33:34 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 33 9 2520 2345 351 Max 36 34 10 2530 2365 364 Sum 2545 2443 687 181721 169581 25675 bravais-lattice index = 14 lattice parameter (alat) = 8.4093 a.u. unit-cell volume = 5573.7423 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 1 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 37.0000 Ry charge density cutoff = 155.0000 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)= 8.409281 celldm(2)= 2.921348 celldm(3)= 3.393258 celldm(4)= 0.325568 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 2.921348 0.000000 ) a(3) = ( 0.000000 1.104737 3.208389 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.342308 -0.117866 ) b(3) = ( 0.000000 0.000000 0.311683 ) PseudoPot. # 1 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential I 7.00 126.90450 I( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.4606742 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 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 ) ( 1.4606742 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1038943), wk = 0.0370370 k( 3) = ( 0.0000000 0.1141026 -0.0392887), wk = 0.0370370 k( 4) = ( 0.0000000 0.1141026 0.0646056), wk = 0.0370370 k( 5) = ( 0.0000000 0.1141026 -0.1431830), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 7) = ( 0.1666667 -0.0000000 0.1038943), wk = 0.0740741 k( 8) = ( 0.1666667 0.1141026 -0.0392887), wk = 0.0740741 k( 9) = ( 0.1666667 0.1141026 0.0646056), wk = 0.0740741 k( 10) = ( 0.1666667 0.1141026 -0.1431830), wk = 0.0740741 k( 11) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 12) = ( 0.3333333 -0.0000000 0.1038943), wk = 0.0740741 k( 13) = ( 0.3333333 0.1141026 -0.0392887), wk = 0.0740741 k( 14) = ( 0.3333333 0.1141026 0.0646056), wk = 0.0740741 k( 15) = ( 0.3333333 0.1141026 -0.1431830), wk = 0.0740741 k( 16) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 17) = ( -0.5000000 0.0000000 0.1038943), wk = 0.0370370 k( 18) = ( -0.5000000 0.1141026 -0.0392887), wk = 0.0370370 k( 19) = ( -0.5000000 0.1141026 0.0646056), wk = 0.0370370 k( 20) = ( -0.5000000 0.1141026 -0.1431830), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0370370 k( 7) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 9) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 10) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 k( 12) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 16) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0185185 k( 17) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0370370 k( 18) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0370370 k( 19) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0370370 k( 20) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0370370 Dense grid: 181721 G-vectors FFT dimensions: ( 36, 100, 120) Smooth grid: 169581 G-vectors FFT dimensions: ( 36, 96, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.27 Mb ( 620, 134) NL pseudopotentials 2.57 Mb ( 310, 544) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2524) G-vector shells 0.02 Mb ( 2502) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.07 Mb ( 620, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 2.22 Mb ( 544, 2, 134) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 111.99873, renormalised to 112.00000 Starting wfc are 128 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 10.1 secs per-process dynamical memory: 56.2 Mb Self-consistent Calculation iteration # 1 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.46E-05, avg # of iterations = 13.8 total cpu time spent up to now is 71.6 secs total energy = -533.69249281 Ry Harris-Foulkes estimate = -533.73590317 Ry estimated scf accuracy < 0.07607537 Ry iteration # 2 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.79E-05, avg # of iterations = 10.1 total cpu time spent up to now is 106.7 secs total energy = -533.43389810 Ry Harris-Foulkes estimate = -533.91605459 Ry estimated scf accuracy < 6.77570197 Ry iteration # 3 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-05, avg # of iterations = 8.7 total cpu time spent up to now is 140.1 secs total energy = -533.66507235 Ry Harris-Foulkes estimate = -533.74640499 Ry estimated scf accuracy < 0.99981532 Ry iteration # 4 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-05, avg # of iterations = 3.1 total cpu time spent up to now is 160.9 secs total energy = -533.70535608 Ry Harris-Foulkes estimate = -533.73166824 Ry estimated scf accuracy < 0.11164837 Ry iteration # 5 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-05, avg # of iterations = 1.1 total cpu time spent up to now is 177.9 secs total energy = -533.71619879 Ry Harris-Foulkes estimate = -533.71676468 Ry estimated scf accuracy < 0.00302239 Ry iteration # 6 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-06, avg # of iterations = 10.6 total cpu time spent up to now is 206.6 secs total energy = -533.71638520 Ry Harris-Foulkes estimate = -533.71681853 Ry estimated scf accuracy < 0.00320680 Ry iteration # 7 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-06, avg # of iterations = 1.0 total cpu time spent up to now is 223.1 secs total energy = -533.71660829 Ry Harris-Foulkes estimate = -533.71661106 Ry estimated scf accuracy < 0.00004517 Ry iteration # 8 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-08, avg # of iterations = 3.0 total cpu time spent up to now is 247.6 secs total energy = -533.71662122 Ry Harris-Foulkes estimate = -533.71662293 Ry estimated scf accuracy < 0.00001049 Ry iteration # 9 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.36E-09, avg # of iterations = 1.0 total cpu time spent up to now is 264.8 secs total energy = -533.71662146 Ry Harris-Foulkes estimate = -533.71662184 Ry estimated scf accuracy < 0.00000190 Ry iteration # 10 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-09, avg # of iterations = 1.0 total cpu time spent up to now is 282.1 secs total energy = -533.71662164 Ry Harris-Foulkes estimate = -533.71662165 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-11, avg # of iterations = 3.0 total cpu time spent up to now is 312.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21175 PWs) bands (ev): -10.9567 -10.9567 -10.7226 -10.7226 -10.6495 -10.6495 -10.6472 -10.6472 -10.6013 -10.6013 -10.5269 -10.5269 -10.5197 -10.5197 -10.3451 -10.3451 -10.3414 -10.3414 -10.2523 -10.2523 -10.2106 -10.2106 -10.1705 -10.1705 -10.1421 -10.1421 -10.0799 -10.0799 -10.0163 -10.0163 -9.9817 -9.9817 -1.8938 -1.8938 -1.7147 -1.7147 -1.6624 -1.6624 -1.6351 -1.6351 -1.5613 -1.5613 -1.4970 -1.4970 -1.4864 -1.4864 -1.3960 -1.3960 -1.3248 -1.3248 -0.8118 -0.8118 -0.7903 -0.7903 -0.7268 -0.7268 -0.7256 -0.7256 -0.6319 -0.6319 -0.5975 -0.5975 -0.4620 -0.4620 -0.1912 -0.1912 -0.1498 -0.1498 -0.0339 -0.0339 -0.0212 -0.0212 0.0858 0.0858 0.2261 0.2261 0.2656 0.2656 0.3709 0.3709 0.4166 0.4166 0.4451 0.4451 0.4852 0.4852 0.5216 0.5216 0.5530 0.5530 0.6898 0.6898 0.7052 0.7052 0.7460 0.7460 0.7888 0.7888 0.7959 0.7959 0.8688 0.8688 0.9126 0.9126 1.0756 1.0756 1.0852 1.0852 1.1733 1.1733 1.2244 1.2244 1.2584 1.2584 1.4267 1.4267 1.4548 1.4548 1.4764 1.4764 1.5376 1.5376 1.5773 1.5773 1.7257 1.7257 1.8654 1.8654 6.4941 6.4941 7.1107 7.1107 7.3008 7.3008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9968 0.9935 0.9935 0.1905 0.1905 0.0055 0.0055 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1039 ( 21174 PWs) bands (ev): -10.9284 -10.9284 -10.8217 -10.8217 -10.6698 -10.6698 -10.5765 -10.5765 -10.5614 -10.5614 -10.5301 -10.5301 -10.4460 -10.4460 -10.3919 -10.3919 -10.3707 -10.3707 -10.2984 -10.2984 -10.1985 -10.1985 -10.1619 -10.1619 -10.1539 -10.1539 -10.0682 -10.0682 -10.0042 -10.0042 -9.9821 -9.9821 -1.8588 -1.8588 -1.7553 -1.7553 -1.7283 -1.7283 -1.6533 -1.6533 -1.6024 -1.6024 -1.4936 -1.4936 -1.3730 -1.3730 -1.2765 -1.2765 -1.1763 -1.1763 -1.0918 -1.0918 -0.9486 -0.9486 -0.8407 -0.8407 -0.6300 -0.6300 -0.5688 -0.5688 -0.5422 -0.5422 -0.4185 -0.4185 -0.1705 -0.1705 -0.0957 -0.0957 -0.0393 -0.0393 0.0283 0.0283 0.0943 0.0943 0.1681 0.1681 0.2583 0.2583 0.3683 0.3683 0.4001 0.4001 0.4491 0.4491 0.4759 0.4759 0.5430 0.5430 0.6201 0.6201 0.6549 0.6549 0.6808 0.6808 0.6960 0.6960 0.7625 0.7625 0.8163 0.8163 0.8828 0.8828 0.9585 0.9585 1.0260 1.0260 1.0719 1.0719 1.1832 1.1832 1.2642 1.2642 1.2990 1.2990 1.3976 1.3976 1.4443 1.4443 1.4810 1.4810 1.5539 1.5539 1.6042 1.6042 1.7005 1.7005 1.8133 1.8133 6.7157 6.7157 7.1108 7.1108 7.1876 7.1877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9975 0.9975 0.1026 0.1026 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1141-0.0393 ( 21176 PWs) bands (ev): -10.9137 -10.9137 -10.7937 -10.7937 -10.7106 -10.7106 -10.6489 -10.6489 -10.5958 -10.5958 -10.5073 -10.5073 -10.3949 -10.3949 -10.3401 -10.3401 -10.3277 -10.3277 -10.2786 -10.2786 -10.2614 -10.2614 -10.2071 -10.2071 -10.1003 -10.1003 -10.0500 -10.0500 -10.0317 -10.0317 -10.0025 -10.0025 -1.8480 -1.8480 -1.7726 -1.7726 -1.6644 -1.6644 -1.5954 -1.5954 -1.5579 -1.5579 -1.4737 -1.4737 -1.3707 -1.3707 -1.3209 -1.3209 -1.2489 -1.2489 -1.1755 -1.1755 -1.0991 -1.0991 -0.8912 -0.8912 -0.5514 -0.5514 -0.4836 -0.4836 -0.4060 -0.4060 -0.3352 -0.3352 -0.2665 -0.2665 -0.2062 -0.2062 -0.1038 -0.1038 0.0781 0.0781 0.1457 0.1457 0.1888 0.1888 0.2627 0.2627 0.3097 0.3097 0.3479 0.3479 0.4370 0.4370 0.4728 0.4728 0.5198 0.5198 0.6235 0.6235 0.6987 0.6987 0.7242 0.7242 0.7397 0.7397 0.7803 0.7803 0.8081 0.8081 0.8804 0.8804 0.9313 0.9313 1.0148 1.0148 1.1090 1.1090 1.1752 1.1752 1.3345 1.3345 1.3730 1.3730 1.3806 1.3806 1.4278 1.4278 1.4888 1.4888 1.5495 1.5495 1.5946 1.5946 1.6538 1.6538 1.7568 1.7568 6.7956 6.7956 7.1160 7.1160 7.1259 7.1259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9639 0.9639 0.1698 0.1698 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1141 0.0646 ( 21168 PWs) bands (ev): -10.9045 -10.9045 -10.7662 -10.7662 -10.7507 -10.7507 -10.7099 -10.7099 -10.5437 -10.5437 -10.4609 -10.4609 -10.3688 -10.3688 -10.3571 -10.3571 -10.3347 -10.3347 -10.3152 -10.3152 -10.2661 -10.2661 -10.1876 -10.1876 -10.1373 -10.1373 -10.0586 -10.0586 -10.0207 -10.0207 -9.9822 -9.9822 -1.8339 -1.8339 -1.7390 -1.7390 -1.6787 -1.6787 -1.6287 -1.6287 -1.5553 -1.5553 -1.4316 -1.4316 -1.3878 -1.3878 -1.3280 -1.3280 -1.2917 -1.2917 -1.1908 -1.1908 -1.0199 -1.0199 -0.9760 -0.9760 -0.6396 -0.6396 -0.4593 -0.4593 -0.3521 -0.3521 -0.2748 -0.2748 -0.2253 -0.2253 -0.1898 -0.1898 -0.1313 -0.1313 0.0766 0.0766 0.1443 0.1443 0.1949 0.1949 0.2585 0.2585 0.3114 0.3114 0.3844 0.3844 0.4012 0.4012 0.4610 0.4610 0.5218 0.5218 0.5930 0.5930 0.6628 0.6628 0.6983 0.6983 0.7288 0.7288 0.8234 0.8234 0.8819 0.8819 0.8892 0.8892 0.9388 0.9388 0.9992 0.9992 1.0953 1.0953 1.2194 1.2194 1.2903 1.2903 1.3145 1.3145 1.3729 1.3729 1.4231 1.4231 1.5152 1.5152 1.5598 1.5598 1.5718 1.5718 1.6853 1.6853 1.7491 1.7491 6.8363 6.8363 7.2096 7.2096 7.2627 7.2630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9865 0.9865 0.0079 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1141-0.1432 ( 21170 PWs) bands (ev): -10.8738 -10.8738 -10.8120 -10.8120 -10.8033 -10.8033 -10.6232 -10.6232 -10.5059 -10.5059 -10.4726 -10.4726 -10.4334 -10.4334 -10.3938 -10.3938 -10.3179 -10.3179 -10.2754 -10.2754 -10.2512 -10.2512 -10.2180 -10.2180 -10.1242 -10.1242 -10.0441 -10.0441 -10.0303 -10.0303 -9.9851 -9.9851 -1.8416 -1.8416 -1.7668 -1.7668 -1.6748 -1.6748 -1.5931 -1.5931 -1.5505 -1.5505 -1.4764 -1.4764 -1.3708 -1.3708 -1.3218 -1.3218 -1.2416 -1.2416 -1.1907 -1.1907 -1.0960 -1.0960 -0.8531 -0.8531 -0.6396 -0.6396 -0.5839 -0.5839 -0.4085 -0.4085 -0.3649 -0.3649 -0.1660 -0.1660 -0.0746 -0.0746 -0.0081 -0.0081 0.0424 0.0424 0.1071 0.1071 0.1685 0.1685 0.2276 0.2276 0.2866 0.2866 0.3390 0.3390 0.4442 0.4442 0.5028 0.5028 0.5244 0.5244 0.5980 0.5980 0.6626 0.6626 0.6863 0.6863 0.7556 0.7556 0.7903 0.7903 0.8304 0.8304 0.8698 0.8698 1.0215 1.0215 1.0702 1.0702 1.1031 1.1031 1.2261 1.2261 1.2616 1.2616 1.3040 1.3040 1.3458 1.3458 1.4205 1.4205 1.4931 1.4931 1.5313 1.5313 1.6033 1.6033 1.6773 1.6773 1.7588 1.7588 7.0792 7.0792 7.1421 7.1421 7.1551 7.1551 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 0.9999 0.9999 0.9978 0.9978 0.9762 0.9762 0.0049 0.0049 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 21168 PWs) bands (ev): -10.9001 -10.9001 -10.6834 -10.6834 -10.6308 -10.6308 -10.5928 -10.5928 -10.5612 -10.5612 -10.5122 -10.5122 -10.4830 -10.4830 -10.3147 -10.3147 -10.3106 -10.3106 -10.2434 -10.2434 -10.2163 -10.2163 -10.1712 -10.1712 -10.1402 -10.1402 -10.0447 -10.0447 -10.0093 -10.0093 -9.9733 -9.9733 -1.8146 -1.8146 -1.6723 -1.6723 -1.6531 -1.6531 -1.5954 -1.5954 -1.5380 -1.5380 -1.4373 -1.4373 -1.4083 -1.4083 -1.3566 -1.3566 -1.2846 -1.2846 -0.9803 -0.9803 -0.9236 -0.9236 -0.8509 -0.8509 -0.8369 -0.8369 -0.7886 -0.7886 -0.6427 -0.6427 -0.4675 -0.4675 -0.3449 -0.3449 -0.2987 -0.2987 -0.2066 -0.2066 -0.1502 -0.1502 -0.0971 -0.0971 0.0152 0.0152 0.0743 0.0743 0.1701 0.1701 0.2373 0.2373 0.3063 0.3063 0.3543 0.3543 0.3943 0.3943 0.4482 0.4482 0.4983 0.4983 0.6073 0.6073 0.6376 0.6376 0.6874 0.6874 0.7369 0.7369 0.8120 0.8120 0.8725 0.8725 0.9732 0.9732 1.0505 1.0505 1.1302 1.1302 1.1628 1.1628 1.2145 1.2145 1.3104 1.3104 1.3468 1.3468 1.4015 1.4015 1.4927 1.4927 1.5453 1.5453 1.6208 1.6208 1.7935 1.7935 7.1221 7.1221 7.5112 7.5113 7.5890 7.5896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.8484 0.8484 0.3375 0.3375 0.0113 0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000 0.1039 ( 21152 PWs) bands (ev): -10.8737 -10.8737 -10.7707 -10.7707 -10.6428 -10.6428 -10.5473 -10.5473 -10.5374 -10.5374 -10.4864 -10.4864 -10.4237 -10.4237 -10.3548 -10.3548 -10.3405 -10.3405 -10.2871 -10.2871 -10.2016 -10.2016 -10.1761 -10.1761 -10.1256 -10.1256 -10.0563 -10.0563 -9.9897 -9.9897 -9.9735 -9.9735 -1.7834 -1.7834 -1.7037 -1.7037 -1.6793 -1.6793 -1.5911 -1.5911 -1.5598 -1.5598 -1.4504 -1.4504 -1.3580 -1.3580 -1.2712 -1.2712 -1.1832 -1.1832 -1.1246 -1.1246 -1.0354 -1.0354 -0.9655 -0.9655 -0.7915 -0.7915 -0.7438 -0.7438 -0.5799 -0.5799 -0.4544 -0.4544 -0.3398 -0.3398 -0.2633 -0.2633 -0.2033 -0.2033 -0.1449 -0.1449 -0.0991 -0.0991 0.0071 0.0071 0.0591 0.0591 0.1551 0.1551 0.2554 0.2554 0.3207 0.3207 0.3618 0.3618 0.3979 0.3979 0.4566 0.4566 0.5238 0.5238 0.6013 0.6013 0.6269 0.6269 0.7184 0.7184 0.7623 0.7623 0.7828 0.7828 0.8788 0.8788 0.9314 0.9314 1.0103 1.0103 1.1033 1.1033 1.1490 1.1490 1.1824 1.1824 1.3026 1.3026 1.3594 1.3594 1.4407 1.4407 1.5229 1.5229 1.5756 1.5756 1.6327 1.6327 1.7501 1.7501 7.2920 7.2920 7.5215 7.5215 7.5840 7.5840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9759 0.9759 0.5844 0.5844 0.1080 0.1080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1141-0.0393 ( 21162 PWs) bands (ev): -10.8601 -10.8601 -10.7499 -10.7499 -10.6701 -10.6701 -10.6134 -10.6134 -10.5538 -10.5538 -10.4783 -10.4783 -10.3800 -10.3800 -10.3344 -10.3344 -10.2897 -10.2897 -10.2711 -10.2711 -10.2484 -10.2484 -10.2019 -10.2019 -10.0868 -10.0868 -10.0392 -10.0392 -10.0179 -10.0179 -9.9925 -9.9925 -1.7801 -1.7801 -1.7215 -1.7215 -1.6087 -1.6087 -1.5572 -1.5572 -1.5108 -1.5108 -1.4680 -1.4680 -1.3498 -1.3498 -1.3214 -1.3214 -1.2674 -1.2674 -1.2178 -1.2178 -1.1349 -1.1349 -0.9335 -0.9335 -0.6530 -0.6530 -0.5791 -0.5791 -0.5410 -0.5410 -0.4438 -0.4438 -0.3702 -0.3702 -0.3327 -0.3327 -0.2698 -0.2698 -0.1161 -0.1161 -0.0697 -0.0697 -0.0306 -0.0306 0.0608 0.0608 0.1360 0.1360 0.2049 0.2049 0.2570 0.2570 0.3212 0.3212 0.3781 0.3781 0.4519 0.4519 0.5339 0.5339 0.5977 0.5977 0.6422 0.6422 0.6925 0.6925 0.7543 0.7543 0.8244 0.8244 0.8788 0.8788 0.9453 0.9453 1.0656 1.0656 1.1287 1.1287 1.2001 1.2001 1.2275 1.2275 1.3077 1.3077 1.3675 1.3675 1.4408 1.4408 1.5130 1.5130 1.5557 1.5557 1.6164 1.6164 1.7319 1.7319 7.2690 7.2690 7.4553 7.4553 7.5235 7.5235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.8623 0.8623 0.0318 0.0318 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1141 0.0646 ( 21145 PWs) bands (ev): -10.8519 -10.8519 -10.7253 -10.7253 -10.7051 -10.7051 -10.6663 -10.6663 -10.5158 -10.5158 -10.4357 -10.4357 -10.3626 -10.3626 -10.3222 -10.3222 -10.3202 -10.3202 -10.2903 -10.2903 -10.2549 -10.2549 -10.1886 -10.1886 -10.1160 -10.1160 -10.0555 -10.0555 -10.0035 -10.0035 -9.9738 -9.9738 -1.7686 -1.7686 -1.7008 -1.7008 -1.6244 -1.6244 -1.5870 -1.5870 -1.5214 -1.5214 -1.4225 -1.4225 -1.3521 -1.3521 -1.3202 -1.3202 -1.2919 -1.2919 -1.2161 -1.2161 -1.0845 -1.0845 -0.9937 -0.9937 -0.6977 -0.6977 -0.5669 -0.5669 -0.5111 -0.5111 -0.4527 -0.4527 -0.4189 -0.4189 -0.3160 -0.3160 -0.2428 -0.2428 -0.1309 -0.1309 -0.0555 -0.0555 -0.0004 -0.0004 0.0540 0.0540 0.1607 0.1607 0.1886 0.1886 0.2884 0.2884 0.3222 0.3222 0.3581 0.3581 0.4363 0.4363 0.5149 0.5149 0.5944 0.5944 0.6662 0.6662 0.7172 0.7172 0.7686 0.7686 0.8250 0.8250 0.8836 0.8836 0.9594 0.9594 1.0565 1.0565 1.1273 1.1273 1.1699 1.1699 1.2307 1.2307 1.2894 1.2894 1.3649 1.3649 1.4497 1.4497 1.5070 1.5070 1.5504 1.5504 1.6247 1.6247 1.7206 1.7206 7.2982 7.2982 7.5145 7.5145 7.5475 7.5475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.8736 0.8736 0.2321 0.2321 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1141-0.1432 ( 21151 PWs) bands (ev): -10.8232 -10.8232 -10.7631 -10.7631 -10.7579 -10.7579 -10.5880 -10.5880 -10.4826 -10.4826 -10.4502 -10.4502 -10.4046 -10.4046 -10.3670 -10.3670 -10.2892 -10.2892 -10.2656 -10.2656 -10.2460 -10.2460 -10.2143 -10.2143 -10.1075 -10.1075 -10.0410 -10.0410 -10.0098 -10.0098 -9.9775 -9.9775 -1.7719 -1.7719 -1.7033 -1.7033 -1.6254 -1.6254 -1.5670 -1.5670 -1.5283 -1.5283 -1.4401 -1.4401 -1.3578 -1.3578 -1.3246 -1.3246 -1.2533 -1.2533 -1.2166 -1.2166 -1.1263 -1.1263 -0.9358 -0.9358 -0.7641 -0.7641 -0.5997 -0.5997 -0.4907 -0.4907 -0.4325 -0.4325 -0.3833 -0.3833 -0.2821 -0.2821 -0.2239 -0.2239 -0.1669 -0.1669 -0.0763 -0.0763 0.0043 0.0043 0.0552 0.0552 0.1267 0.1267 0.2022 0.2022 0.2700 0.2700 0.3164 0.3164 0.3748 0.3748 0.4843 0.4843 0.5250 0.5250 0.5828 0.5828 0.6457 0.6457 0.7129 0.7129 0.7712 0.7712 0.8233 0.8233 0.9008 0.9008 0.9528 0.9528 1.0392 1.0392 1.1231 1.1231 1.1485 1.1485 1.2423 1.2423 1.2835 1.2835 1.3729 1.3729 1.4176 1.4176 1.5040 1.5040 1.5802 1.5802 1.6664 1.6664 1.6971 1.6971 7.4503 7.4503 7.4695 7.4695 7.5803 7.5803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9043 0.9043 0.5943 0.5943 0.0015 0.0015 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 21200 PWs) bands (ev): -10.7589 -10.7589 -10.5991 -10.5991 -10.5869 -10.5869 -10.5023 -10.5023 -10.4778 -10.4778 -10.4607 -10.4607 -10.3997 -10.3997 -10.2617 -10.2617 -10.2522 -10.2522 -10.2362 -10.2362 -10.2359 -10.2359 -10.1985 -10.1985 -10.0951 -10.0951 -10.0080 -10.0080 -9.9890 -9.9890 -9.9573 -9.9573 -1.6898 -1.6898 -1.6741 -1.6741 -1.6294 -1.6294 -1.5869 -1.5869 -1.5386 -1.5386 -1.4057 -1.4057 -1.3462 -1.3462 -1.3259 -1.3259 -1.2964 -1.2964 -1.2542 -1.2542 -1.1922 -1.1922 -1.1090 -1.1090 -1.0630 -1.0630 -1.0122 -1.0122 -0.8475 -0.8475 -0.6160 -0.6160 -0.5715 -0.5715 -0.5336 -0.5336 -0.4808 -0.4808 -0.4151 -0.4151 -0.2951 -0.2951 -0.2674 -0.2674 -0.1234 -0.1234 -0.0923 -0.0923 -0.0304 -0.0304 0.0195 0.0195 0.1339 0.1339 0.1925 0.1925 0.2855 0.2855 0.3352 0.3352 0.4227 0.4227 0.4541 0.4541 0.5529 0.5529 0.6339 0.6339 0.6775 0.6775 0.7676 0.7676 0.7949 0.7949 0.9676 0.9676 1.0087 1.0087 1.0585 1.0585 1.1226 1.1226 1.2193 1.2193 1.2783 1.2783 1.3686 1.3686 1.3966 1.3966 1.4829 1.4829 1.5455 1.5455 1.6398 1.6398 7.3577 7.3577 7.3609 7.3609 7.4496 7.4497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9071 0.9071 0.0080 0.0080 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1039 ( 21203 PWs) bands (ev): -10.7391 -10.7391 -10.6484 -10.6484 -10.5942 -10.5942 -10.5060 -10.5060 -10.4759 -10.4759 -10.3978 -10.3978 -10.3776 -10.3776 -10.2853 -10.2853 -10.2728 -10.2728 -10.2663 -10.2663 -10.2154 -10.2154 -10.1913 -10.1913 -10.0872 -10.0872 -10.0438 -10.0438 -9.9640 -9.9640 -9.9541 -9.9541 -1.6873 -1.6873 -1.6722 -1.6722 -1.6385 -1.6385 -1.5693 -1.5693 -1.5127 -1.5127 -1.4141 -1.4141 -1.3672 -1.3672 -1.3152 -1.3152 -1.2756 -1.2756 -1.2435 -1.2435 -1.2058 -1.2058 -1.1760 -1.1760 -1.0743 -1.0743 -1.0276 -1.0276 -0.7450 -0.7450 -0.6633 -0.6633 -0.6207 -0.6207 -0.5272 -0.5272 -0.4743 -0.4743 -0.4087 -0.4087 -0.3258 -0.3258 -0.2384 -0.2384 -0.1396 -0.1396 -0.0909 -0.0909 -0.0449 -0.0449 0.0794 0.0794 0.1451 0.1451 0.2087 0.2087 0.2580 0.2580 0.3825 0.3825 0.4115 0.4115 0.4971 0.4971 0.5725 0.5725 0.6378 0.6378 0.6906 0.6906 0.7395 0.7395 0.8280 0.8280 0.8786 0.8786 0.9690 0.9690 1.0277 1.0277 1.0774 1.0774 1.2187 1.2187 1.2816 1.2816 1.3686 1.3686 1.4531 1.4531 1.5012 1.5012 1.5719 1.5719 1.6232 1.6232 7.4063 7.4064 7.4501 7.4501 7.4815 7.4815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9963 0.9963 0.0083 0.0083 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1141-0.0393 ( 21214 PWs) bands (ev): -10.7285 -10.7285 -10.6502 -10.6502 -10.5868 -10.5868 -10.5483 -10.5483 -10.4566 -10.4566 -10.4170 -10.4170 -10.3543 -10.3543 -10.3179 -10.3179 -10.2548 -10.2548 -10.2383 -10.2383 -10.2295 -10.2295 -10.1986 -10.1986 -10.0555 -10.0555 -10.0076 -10.0076 -10.0018 -10.0018 -9.9737 -9.9737 -1.7040 -1.7040 -1.6677 -1.6677 -1.5887 -1.5887 -1.5274 -1.5274 -1.4873 -1.4873 -1.4584 -1.4584 -1.3951 -1.3951 -1.3543 -1.3543 -1.3031 -1.3031 -1.2873 -1.2873 -1.2067 -1.2067 -1.1130 -1.1130 -1.0311 -1.0311 -0.9574 -0.9574 -0.8592 -0.8592 -0.7489 -0.7489 -0.6069 -0.6069 -0.5378 -0.5378 -0.4569 -0.4569 -0.3998 -0.3998 -0.2746 -0.2746 -0.2160 -0.2160 -0.1360 -0.1360 -0.0937 -0.0937 -0.0361 -0.0361 0.0464 0.0464 0.1086 0.1086 0.1942 0.1942 0.3162 0.3162 0.3814 0.3814 0.4592 0.4592 0.4914 0.4914 0.5449 0.5449 0.6205 0.6205 0.6701 0.6701 0.7585 0.7585 0.8553 0.8553 0.9190 0.9190 0.9920 0.9920 1.0361 1.0361 1.1560 1.1560 1.1962 1.1962 1.2558 1.2558 1.3480 1.3480 1.4104 1.4104 1.4664 1.4664 1.5624 1.5624 1.6117 1.6117 7.3050 7.3050 7.4145 7.4145 7.4746 7.4747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.4571 0.4571 0.0421 0.0421 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.1141 0.0646 ( 21190 PWs) bands (ev): -10.7247 -10.7247 -10.6381 -10.6381 -10.6007 -10.6007 -10.5629 -10.5629 -10.4716 -10.4716 -10.3898 -10.3898 -10.3576 -10.3576 -10.2991 -10.2991 -10.2737 -10.2737 -10.2369 -10.2369 -10.2208 -10.2208 -10.1750 -10.1750 -10.0868 -10.0868 -10.0518 -10.0518 -9.9735 -9.9735 -9.9564 -9.9564 -1.7115 -1.7115 -1.6790 -1.6790 -1.5876 -1.5876 -1.5407 -1.5407 -1.4956 -1.4956 -1.4157 -1.4157 -1.3727 -1.3727 -1.3438 -1.3438 -1.2992 -1.2992 -1.2762 -1.2762 -1.2040 -1.2040 -1.1251 -1.1251 -1.0473 -1.0473 -0.9753 -0.9753 -0.8868 -0.8868 -0.7271 -0.7271 -0.6099 -0.6099 -0.5391 -0.5391 -0.4611 -0.4611 -0.3901 -0.3901 -0.2908 -0.2908 -0.2334 -0.2334 -0.1735 -0.1735 -0.0880 -0.0880 -0.0315 -0.0315 0.0512 0.0512 0.1352 0.1352 0.2107 0.2107 0.3248 0.3248 0.3579 0.3579 0.4034 0.4034 0.5212 0.5212 0.5689 0.5689 0.6421 0.6421 0.7278 0.7278 0.7810 0.7810 0.8608 0.8608 0.9136 0.9136 0.9749 0.9749 1.0557 1.0557 1.1115 1.1115 1.1743 1.1743 1.2527 1.2527 1.2972 1.2972 1.4368 1.4368 1.4843 1.4843 1.5453 1.5453 1.6274 1.6274 7.3726 7.3726 7.4368 7.4368 7.4820 7.4820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9567 0.9567 0.1796 0.1796 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1141-0.1432 ( 21197 PWs) bands (ev): -10.7021 -10.7021 -10.6613 -10.6613 -10.6411 -10.6411 -10.5171 -10.5171 -10.4532 -10.4532 -10.4125 -10.4125 -10.3341 -10.3341 -10.3280 -10.3280 -10.2518 -10.2518 -10.2393 -10.2393 -10.2290 -10.2290 -10.1969 -10.1969 -10.0803 -10.0803 -10.0353 -10.0353 -9.9745 -9.9745 -9.9629 -9.9629 -1.6993 -1.6993 -1.6704 -1.6704 -1.6004 -1.6004 -1.5427 -1.5427 -1.4794 -1.4794 -1.4199 -1.4199 -1.3874 -1.3874 -1.3382 -1.3382 -1.3082 -1.3082 -1.2817 -1.2817 -1.2175 -1.2175 -1.1312 -1.1312 -1.0795 -1.0795 -0.9371 -0.9371 -0.8220 -0.8220 -0.7757 -0.7757 -0.6367 -0.6367 -0.5335 -0.5335 -0.4427 -0.4427 -0.3970 -0.3970 -0.2904 -0.2904 -0.2072 -0.2072 -0.1792 -0.1792 -0.0813 -0.0813 -0.0321 -0.0321 0.0638 0.0638 0.1223 0.1223 0.1761 0.1761 0.3412 0.3412 0.3927 0.3927 0.4392 0.4392 0.5223 0.5223 0.5806 0.5806 0.6406 0.6406 0.6980 0.6980 0.7256 0.7256 0.8325 0.8325 0.9225 0.9225 0.9794 0.9794 1.0427 1.0427 1.1276 1.1276 1.1855 1.1855 1.2341 1.2341 1.3022 1.3022 1.4150 1.4150 1.4984 1.4984 1.5803 1.5803 1.6228 1.6228 7.3691 7.3691 7.4424 7.4424 7.5404 7.5409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.8714 0.8714 0.0880 0.0880 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 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 ( 21232 PWs) bands (ev): -10.6161 -10.6161 -10.6161 -10.6161 -10.5361 -10.5361 -10.5361 -10.5361 -10.3891 -10.3891 -10.3891 -10.3891 -10.3195 -10.3195 -10.3195 -10.3195 -10.2574 -10.2574 -10.2574 -10.2574 -10.1977 -10.1977 -10.1977 -10.1977 -10.0418 -10.0418 -10.0418 -10.0418 -9.9561 -9.9561 -9.9561 -9.9561 -1.7257 -1.7257 -1.7257 -1.7257 -1.6268 -1.6268 -1.6268 -1.6268 -1.5552 -1.5552 -1.5552 -1.5552 -1.4202 -1.4202 -1.4202 -1.4202 -1.3043 -1.3043 -1.3043 -1.3043 -1.2438 -1.2438 -1.2438 -1.2438 -1.0639 -1.0639 -1.0639 -1.0639 -0.9427 -0.9427 -0.9427 -0.9427 -0.5651 -0.5651 -0.5651 -0.5651 -0.4159 -0.4159 -0.4159 -0.4159 -0.3378 -0.3378 -0.3378 -0.3378 -0.1886 -0.1886 -0.1886 -0.1886 -0.1044 -0.1044 -0.1044 -0.1044 0.0075 0.0075 0.0075 0.0075 0.2323 0.2323 0.2323 0.2323 0.3954 0.3954 0.3954 0.3954 0.5028 0.5028 0.5028 0.5028 0.6247 0.6247 0.6247 0.6247 0.8727 0.8727 0.8727 0.8727 1.0000 1.0000 1.0000 1.0000 1.1604 1.1604 1.1604 1.1604 1.2653 1.2653 1.2653 1.2653 1.4379 1.4379 1.4379 1.4379 1.5469 1.5469 1.5469 1.5469 7.1286 7.1286 7.1286 7.1286 7.4310 7.4310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3788 0.3788 0.3788 0.3788 0.0003 0.0003 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1039 ( 21220 PWs) bands (ev): -10.6122 -10.6122 -10.6122 -10.6122 -10.5379 -10.5379 -10.5378 -10.5378 -10.4125 -10.4125 -10.4125 -10.4125 -10.2923 -10.2923 -10.2923 -10.2923 -10.2539 -10.2539 -10.2539 -10.2539 -10.1973 -10.1973 -10.1973 -10.1973 -10.0607 -10.0607 -10.0607 -10.0607 -9.9472 -9.9472 -9.9472 -9.9472 -1.7247 -1.7247 -1.7194 -1.7194 -1.6790 -1.6790 -1.6784 -1.6784 -1.4967 -1.4967 -1.4940 -1.4940 -1.4040 -1.4040 -1.3631 -1.3631 -1.3215 -1.3215 -1.3062 -1.3062 -1.2704 -1.2704 -1.2416 -1.2416 -1.0874 -1.0874 -1.0297 -1.0297 -0.9949 -0.9949 -0.9484 -0.9484 -0.6092 -0.6092 -0.5972 -0.5972 -0.4504 -0.4504 -0.4250 -0.4250 -0.3233 -0.3233 -0.3125 -0.3125 -0.1850 -0.1850 -0.1838 -0.1838 -0.1035 -0.1035 -0.1004 -0.1004 0.0146 0.0146 0.0168 0.0168 0.2327 0.2327 0.3085 0.3085 0.3953 0.3953 0.4124 0.4124 0.5146 0.5146 0.5471 0.5471 0.6309 0.6309 0.6531 0.6531 0.8276 0.8276 0.8413 0.8413 0.9508 0.9508 0.9835 0.9835 1.0862 1.0862 1.1547 1.1547 1.2524 1.2524 1.3142 1.3142 1.4435 1.4435 1.4576 1.4576 1.5498 1.5498 1.5662 1.5662 7.2232 7.2232 7.2259 7.2259 7.3776 7.3788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9930 0.9930 0.4799 0.4799 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1141-0.0393 ( 21220 PWs) bands (ev): -10.6081 -10.6081 -10.6080 -10.6080 -10.5468 -10.5468 -10.5468 -10.5468 -10.3853 -10.3853 -10.3851 -10.3851 -10.3305 -10.3305 -10.3304 -10.3304 -10.2421 -10.2421 -10.2421 -10.2421 -10.2083 -10.2083 -10.2083 -10.2083 -10.0178 -10.0178 -10.0177 -10.0177 -9.9752 -9.9752 -9.9751 -9.9751 -1.7125 -1.7125 -1.7040 -1.7040 -1.6207 -1.6207 -1.6187 -1.6187 -1.4975 -1.4975 -1.4896 -1.4896 -1.4269 -1.4269 -1.4016 -1.4016 -1.3079 -1.3079 -1.2963 -1.2963 -1.2710 -1.2710 -1.2435 -1.2435 -1.1274 -1.1274 -1.1135 -1.1135 -1.0720 -1.0720 -1.0598 -1.0598 -0.6064 -0.6064 -0.5981 -0.5981 -0.4980 -0.4980 -0.4948 -0.4948 -0.2487 -0.2487 -0.2342 -0.2342 -0.1784 -0.1784 -0.1510 -0.1510 -0.0393 -0.0393 -0.0167 -0.0167 0.0536 0.0536 0.0721 0.0721 0.2757 0.2757 0.3448 0.3448 0.3995 0.3995 0.4176 0.4176 0.5231 0.5231 0.5260 0.5260 0.6078 0.6078 0.6122 0.6122 0.8440 0.8440 0.8678 0.8678 0.9533 0.9533 0.9818 0.9818 1.1015 1.1015 1.1652 1.1652 1.2171 1.2171 1.2838 1.2838 1.3788 1.3788 1.4339 1.4339 1.5017 1.5017 1.5347 1.5347 7.1081 7.1082 7.1115 7.1116 7.2689 7.2718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9788 0.9788 0.2995 0.2995 0.0093 0.0093 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1141 0.0646 ( 21200 PWs) bands (ev): -10.6167 -10.6167 -10.6167 -10.6167 -10.5167 -10.5167 -10.5166 -10.5166 -10.4307 -10.4307 -10.4305 -10.4305 -10.3255 -10.3255 -10.3255 -10.3255 -10.2360 -10.2360 -10.2360 -10.2360 -10.1675 -10.1675 -10.1674 -10.1674 -10.0681 -10.0681 -10.0681 -10.0681 -9.9528 -9.9528 -9.9528 -9.9528 -1.7441 -1.7441 -1.7276 -1.7276 -1.5972 -1.5972 -1.5727 -1.5727 -1.4888 -1.4888 -1.4782 -1.4782 -1.4035 -1.4035 -1.3686 -1.3686 -1.3650 -1.3650 -1.3157 -1.3157 -1.2659 -1.2659 -1.2119 -1.2119 -1.1871 -1.1871 -1.1581 -1.1581 -1.0598 -1.0598 -1.0392 -1.0392 -0.5909 -0.5909 -0.5544 -0.5544 -0.4568 -0.4568 -0.4331 -0.4331 -0.3474 -0.3474 -0.3205 -0.3205 -0.1875 -0.1875 -0.1602 -0.1602 -0.0390 -0.0390 -0.0161 -0.0161 0.0716 0.0716 0.0738 0.0738 0.2607 0.2607 0.2881 0.2881 0.3915 0.3915 0.4320 0.4320 0.5758 0.5758 0.5821 0.5821 0.6674 0.6674 0.6899 0.6899 0.8040 0.8040 0.8101 0.8101 0.9633 0.9633 1.0014 1.0014 1.0943 1.0943 1.1235 1.1235 1.2020 1.2020 1.2060 1.2060 1.3809 1.3809 1.4183 1.4183 1.5556 1.5556 1.5687 1.5687 7.1387 7.1387 7.1388 7.1388 7.3622 7.3623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9874 0.9874 0.9016 0.9016 0.0279 0.0279 0.0209 0.0209 0.0000 0.0000 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 0.1141-0.1432 ( 21192 PWs) bands (ev): -10.6109 -10.6109 -10.6108 -10.6108 -10.5337 -10.5337 -10.5336 -10.5336 -10.4187 -10.4187 -10.4186 -10.4186 -10.3166 -10.3166 -10.3166 -10.3166 -10.2351 -10.2351 -10.2351 -10.2351 -10.1888 -10.1888 -10.1887 -10.1887 -10.0543 -10.0543 -10.0542 -10.0542 -9.9560 -9.9560 -9.9560 -9.9560 -1.7460 -1.7460 -1.7269 -1.7269 -1.5969 -1.5969 -1.5801 -1.5801 -1.5009 -1.5009 -1.4837 -1.4837 -1.3795 -1.3795 -1.3752 -1.3752 -1.3386 -1.3386 -1.3150 -1.3150 -1.2314 -1.2314 -1.2239 -1.2239 -1.1757 -1.1757 -1.1482 -1.1482 -1.0822 -1.0822 -1.0802 -1.0802 -0.6000 -0.6000 -0.5881 -0.5881 -0.4602 -0.4602 -0.4547 -0.4547 -0.3420 -0.3420 -0.3177 -0.3177 -0.1824 -0.1824 -0.1199 -0.1199 -0.0340 -0.0340 0.0128 0.0128 0.0847 0.0847 0.0955 0.0955 0.2622 0.2622 0.2642 0.2642 0.3873 0.3873 0.4516 0.4516 0.5662 0.5662 0.5688 0.5688 0.6504 0.6504 0.6626 0.6626 0.8298 0.8298 0.8419 0.8419 0.9273 0.9273 0.9830 0.9830 1.0855 1.0855 1.1105 1.1105 1.2337 1.2337 1.2354 1.2354 1.3647 1.3647 1.4107 1.4107 1.5412 1.5412 1.5835 1.5835 7.1804 7.1804 7.1840 7.1840 7.2710 7.2725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9934 0.9934 0.9596 0.9596 0.0028 0.0028 0.0024 0.0024 0.0000 0.0000 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 1.1536 ev ! total energy = -533.71662165 Ry Harris-Foulkes estimate = -533.71662165 Ry estimated scf accuracy < 8.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -9.94570267 Ry hartree contribution = 44.94537807 Ry xc contribution = -250.23765031 Ry ewald contribution = -318.47731096 Ry smearing contrib. (-TS) = -0.00133577 Ry convergence has been achieved in 11 iterations Writing output data file I.save init_run : 6.41s CPU 6.54s WALL ( 1 calls) electrons : 301.03s CPU 302.81s WALL ( 1 calls) Called by init_run: wfcinit : 5.99s CPU 6.06s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 264.66s CPU 266.16s WALL ( 12 calls) sum_band : 34.18s CPU 34.42s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.09s WALL ( 12 calls) newd : 2.09s CPU 2.12s WALL ( 12 calls) mix_rho : 0.07s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.76s CPU 0.78s WALL ( 500 calls) cegterg : 253.12s CPU 254.53s WALL ( 240 calls) Called by sum_band: sum_band:bec : 4.55s CPU 4.59s WALL ( 240 calls) addusdens : 0.56s CPU 0.55s WALL ( 12 calls) Called by *egterg: h_psi : 143.76s CPU 145.11s WALL ( 1523 calls) s_psi : 18.66s CPU 18.52s WALL ( 1523 calls) g_psi : 0.20s CPU 0.19s WALL ( 1263 calls) cdiaghg : 67.44s CPU 67.62s WALL ( 1483 calls) cegterg:over : 10.62s CPU 10.64s WALL ( 1263 calls) cegterg:upda : 7.82s CPU 7.80s WALL ( 1263 calls) cegterg:last : 2.69s CPU 2.71s WALL ( 240 calls) cdiaghg:chol : 2.75s CPU 2.65s WALL ( 1483 calls) cdiaghg:inve : 2.03s CPU 2.15s WALL ( 1483 calls) cdiaghg:para : 4.72s CPU 4.82s WALL ( 2966 calls) Called by h_psi: h_psi:vloc : 113.29s CPU 114.53s WALL ( 1523 calls) h_psi:vnl : 30.10s CPU 30.18s WALL ( 1523 calls) add_vuspsi : 15.33s CPU 15.37s WALL ( 1523 calls) General routines calbec : 20.25s CPU 20.29s WALL ( 1763 calls) fft : 0.25s CPU 0.26s WALL ( 366 calls) ffts : 0.08s CPU 0.07s WALL ( 96 calls) fftw : 131.65s CPU 133.06s WALL ( 397576 calls) interpolate : 0.14s CPU 0.14s WALL ( 96 calls) Parallel routines fft_scatter : 90.07s CPU 90.88s WALL ( 398038 calls) PWSCF : 5m20.40s CPU 5m27.27s WALL This run was terminated on: 5:39: 1 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=