Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:44:17 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 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 36 27 7 3456 2281 327 Max 37 28 8 3471 2312 346 Sum 2649 2003 547 249469 165365 24211 bravais-lattice index = 14 lattice parameter (alat) = 7.4928 a.u. unit-cell volume = 3462.1682 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 263.0000 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)= 7.492764 celldm(2)= 2.248424 celldm(3)= 3.660530 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 2.248424 0.000000 ) a(3) = ( 0.000000 0.000000 3.660530 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.444756 -0.000000 ) b(3) = ( 0.000000 0.000000 0.273185 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 Zr 4.00 91.22400 Zr( 1.00) Se 6.00 78.96000 Se( 1.00) Sr 10.00 87.62000 Sr( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.1242119 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.8302648 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -1.1242119 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.8302648 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -1.1242119 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.8302648 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.1242119 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.8302648 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.0910615), wk = 0.0317460 k( 3) = ( 0.0000000 0.1482520 -0.0000000), wk = 0.0317460 k( 4) = ( 0.0000000 0.1482520 0.0910615), wk = 0.0634921 k( 5) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0317460 k( 6) = ( 0.1428571 -0.0000000 0.0910615), wk = 0.0634921 k( 7) = ( 0.1428571 0.1482520 -0.0000000), wk = 0.0634921 k( 8) = ( 0.1428571 0.1482520 0.0910615), wk = 0.1269841 k( 9) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0317460 k( 10) = ( 0.2857143 -0.0000000 0.0910615), wk = 0.0634921 k( 11) = ( 0.2857143 0.1482520 -0.0000000), wk = 0.0634921 k( 12) = ( 0.2857143 0.1482520 0.0910615), wk = 0.1269841 k( 13) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0317460 k( 14) = ( 0.4285714 -0.0000000 0.0910615), wk = 0.0634921 k( 15) = ( 0.4285714 0.1482520 -0.0000000), wk = 0.0634921 k( 16) = ( 0.4285714 0.1482520 0.0910615), wk = 0.1269841 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0317460 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0317460 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0634921 k( 5) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0317460 k( 6) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0634921 k( 7) = ( 0.1428571 0.3333333 -0.0000000), wk = 0.0634921 k( 8) = ( 0.1428571 0.3333333 0.3333333), wk = 0.1269841 k( 9) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0317460 k( 10) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0634921 k( 11) = ( 0.2857143 0.3333333 0.0000000), wk = 0.0634921 k( 12) = ( 0.2857143 0.3333333 0.3333333), wk = 0.1269841 k( 13) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0317460 k( 14) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0634921 k( 15) = ( 0.4285714 0.3333333 -0.0000000), wk = 0.0634921 k( 16) = ( 0.4285714 0.3333333 0.3333333), wk = 0.1269841 Dense grid: 249469 G-vectors FFT dimensions: ( 40, 90, 144) Smooth grid: 165365 G-vectors FFT dimensions: ( 36, 75, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.46 Mb ( 620, 154) NL pseudopotentials 1.74 Mb ( 310, 368) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.03 Mb ( 3465) G-vector shells 0.01 Mb ( 1751) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.83 Mb ( 620, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.73 Mb ( 368, 2, 154) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 127.96005, renormalised to 128.00000 Starting wfc are 232 randomized atomic wfcs total cpu time spent up to now is 9.7 secs per-process dynamical memory: 69.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.40E-04, avg # of iterations = 2.9 total cpu time spent up to now is 43.8 secs total energy = -571.84271099 Ry Harris-Foulkes estimate = -572.33925233 Ry estimated scf accuracy < 0.79607511 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-04, avg # of iterations = 4.0 total cpu time spent up to now is 67.7 secs total energy = -571.52862746 Ry Harris-Foulkes estimate = -572.53485752 Ry estimated scf accuracy < 2.71981880 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-04, avg # of iterations = 5.4 total cpu time spent up to now is 92.7 secs total energy = -572.11386137 Ry Harris-Foulkes estimate = -572.27254954 Ry estimated scf accuracy < 0.53180779 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-04, avg # of iterations = 2.7 total cpu time spent up to now is 110.3 secs total energy = -572.16345455 Ry Harris-Foulkes estimate = -572.17436197 Ry estimated scf accuracy < 0.03725688 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-05, avg # of iterations = 6.8 total cpu time spent up to now is 136.6 secs total energy = -572.17128816 Ry Harris-Foulkes estimate = -572.17386112 Ry estimated scf accuracy < 0.00596041 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-06, avg # of iterations = 4.8 total cpu time spent up to now is 158.0 secs total energy = -572.17262269 Ry Harris-Foulkes estimate = -572.17306769 Ry estimated scf accuracy < 0.00143151 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-06, avg # of iterations = 2.2 total cpu time spent up to now is 173.9 secs total energy = -572.17273052 Ry Harris-Foulkes estimate = -572.17280402 Ry estimated scf accuracy < 0.00024960 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-07, avg # of iterations = 2.7 total cpu time spent up to now is 190.0 secs total energy = -572.17276603 Ry Harris-Foulkes estimate = -572.17277453 Ry estimated scf accuracy < 0.00001947 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-08, avg # of iterations = 3.7 total cpu time spent up to now is 210.4 secs total energy = -572.17277295 Ry Harris-Foulkes estimate = -572.17277490 Ry estimated scf accuracy < 0.00000466 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-09, avg # of iterations = 2.4 total cpu time spent up to now is 227.0 secs total energy = -572.17277379 Ry Harris-Foulkes estimate = -572.17277391 Ry estimated scf accuracy < 0.00000025 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-10, avg # of iterations = 3.4 total cpu time spent up to now is 248.7 secs total energy = -572.17277388 Ry Harris-Foulkes estimate = -572.17277389 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-11, avg # of iterations = 2.0 total cpu time spent up to now is 264.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20677 PWs) bands (ev): -28.0415 -28.0415 -28.0414 -28.0414 -28.0405 -28.0405 -28.0404 -28.0404 -10.8571 -10.8571 -10.8525 -10.8525 -10.8364 -10.8364 -10.8301 -10.8301 -9.7760 -9.7760 -9.7673 -9.7673 -9.7352 -9.7352 -9.7175 -9.7175 -9.6791 -9.6791 -9.6742 -9.6742 -9.6601 -9.6601 -9.6591 -9.6591 -6.2355 -6.2355 -6.0120 -6.0120 -5.5250 -5.5250 -5.3655 -5.3655 -5.2893 -5.2893 -5.2225 -5.2225 -5.2048 -5.2048 -5.1899 -5.1899 -4.9389 -4.9389 -4.9338 -4.9338 -4.9215 -4.9215 -4.8613 -4.8613 2.5495 2.5495 2.8040 2.8040 2.8576 2.8576 2.8675 2.8675 2.9399 2.9399 3.1675 3.1675 3.3512 3.3512 3.4846 3.4846 3.6487 3.6487 3.7642 3.7642 3.8231 3.8231 3.9941 3.9941 4.0230 4.0230 4.1003 4.1003 4.1094 4.1094 4.2893 4.2893 4.6658 4.6658 4.7039 4.7039 4.7139 4.7139 4.9772 4.9772 5.0607 5.0607 5.0848 5.0848 5.2772 5.2772 5.3463 5.3463 5.4094 5.4094 5.6572 5.6572 5.6924 5.6924 5.7192 5.7192 5.8432 5.8432 5.9060 5.9060 6.0998 6.0998 6.4073 6.4073 6.5686 6.5686 6.8813 6.8813 6.9113 6.9113 7.1371 7.1371 7.3413 7.3413 7.5890 7.5890 8.0002 8.0002 8.0595 8.0595 8.5709 8.5709 8.8566 8.8566 8.8787 8.8787 8.8922 8.8922 8.9250 8.9250 9.0537 9.0537 9.0640 9.0640 9.2546 9.2546 9.3919 9.3919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0911 ( 20720 PWs) bands (ev): -28.0415 -28.0415 -28.0414 -28.0414 -28.0405 -28.0405 -28.0404 -28.0404 -10.8561 -10.8561 -10.8539 -10.8539 -10.8346 -10.8346 -10.8315 -10.8315 -9.7743 -9.7743 -9.7700 -9.7700 -9.7303 -9.7303 -9.7216 -9.7216 -9.6777 -9.6777 -9.6753 -9.6753 -9.6599 -9.6599 -9.6594 -9.6594 -6.1911 -6.1911 -6.0835 -6.0835 -5.4617 -5.4617 -5.3865 -5.3865 -5.2768 -5.2768 -5.2426 -5.2426 -5.1997 -5.1997 -5.1920 -5.1920 -4.9664 -4.9664 -4.9526 -4.9526 -4.8868 -4.8868 -4.8607 -4.8607 2.5901 2.5901 2.7107 2.7107 2.8510 2.8510 2.9046 2.9046 2.9986 2.9986 3.1144 3.1144 3.4209 3.4209 3.5679 3.5679 3.6165 3.6165 3.7504 3.7504 3.8517 3.8517 3.9834 3.9834 4.0147 4.0147 4.0243 4.0243 4.1021 4.1021 4.1127 4.1127 4.4755 4.4755 4.6347 4.6347 4.9643 4.9643 5.0464 5.0464 5.0881 5.0881 5.2293 5.2293 5.2955 5.2955 5.3133 5.3133 5.5556 5.5556 5.6784 5.6784 5.6998 5.6998 5.7254 5.7254 5.7924 5.7924 5.9667 5.9667 6.0212 6.0212 6.3676 6.3676 6.5197 6.5197 6.7320 6.7320 6.9762 6.9762 7.0973 7.0973 7.3631 7.3631 7.4866 7.4866 8.0295 8.0295 8.0553 8.0553 8.6297 8.6297 8.7593 8.7593 8.8919 8.8919 8.9204 8.9204 8.9761 8.9761 9.0321 9.0321 9.1382 9.1382 9.2336 9.2336 9.4005 9.4005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1483-0.0000 ( 20668 PWs) bands (ev): -28.0413 -28.0413 -28.0411 -28.0411 -28.0408 -28.0408 -28.0406 -28.0406 -10.8519 -10.8519 -10.8470 -10.8470 -10.8416 -10.8416 -10.8358 -10.8358 -9.7658 -9.7658 -9.7561 -9.7561 -9.7447 -9.7447 -9.7309 -9.7309 -9.6740 -9.6740 -9.6711 -9.6711 -9.6648 -9.6648 -9.6626 -9.6626 -6.1180 -6.1180 -5.9588 -5.9588 -5.6516 -5.6516 -5.5768 -5.5768 -5.4109 -5.4109 -5.3473 -5.3473 -5.0440 -5.0440 -4.9776 -4.9776 -4.9436 -4.9436 -4.9375 -4.9375 -4.8757 -4.8757 -4.8422 -4.8422 2.3900 2.3900 2.5526 2.5526 2.6517 2.6517 2.6980 2.6980 3.0996 3.0996 3.2902 3.2902 3.3135 3.3135 3.8067 3.8067 3.8624 3.8624 3.9197 3.9197 3.9453 3.9453 4.0521 4.0521 4.1330 4.1330 4.1473 4.1473 4.1706 4.1706 4.1875 4.1875 4.4602 4.4602 4.6351 4.6351 4.7699 4.7699 4.9674 4.9674 5.0880 5.0880 5.2190 5.2190 5.3046 5.3046 5.4360 5.4360 5.5854 5.5854 5.6335 5.6335 5.7337 5.7337 5.7987 5.7987 5.9217 5.9217 5.9402 5.9402 6.0618 6.0618 6.2794 6.2794 6.3436 6.3436 6.4751 6.4751 6.6001 6.6001 6.7209 6.7209 7.4709 7.4709 7.6415 7.6415 7.8753 7.8753 7.8898 7.8898 8.7055 8.7055 8.8987 8.8987 8.9253 8.9253 8.9888 8.9888 9.0003 9.0003 9.0447 9.0447 9.1470 9.1470 9.3651 9.3651 9.6438 9.6439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1483 0.0911 ( 20715 PWs) bands (ev): -28.0412 -28.0412 -28.0412 -28.0412 -28.0407 -28.0407 -28.0407 -28.0407 -10.8511 -10.8511 -10.8488 -10.8488 -10.8396 -10.8396 -10.8369 -10.8369 -9.7640 -9.7640 -9.7595 -9.7595 -9.7403 -9.7403 -9.7338 -9.7338 -9.6733 -9.6733 -9.6719 -9.6719 -9.6642 -9.6642 -9.6631 -9.6631 -6.0822 -6.0822 -6.0025 -6.0025 -5.6501 -5.6501 -5.6058 -5.6058 -5.3707 -5.3707 -5.3337 -5.3337 -5.0454 -5.0454 -5.0191 -5.0191 -4.9261 -4.9261 -4.8993 -4.8993 -4.8931 -4.8931 -4.8562 -4.8562 2.4284 2.4284 2.5086 2.5086 2.6515 2.6515 2.6989 2.6989 3.1290 3.1290 3.2021 3.2021 3.5133 3.5133 3.7192 3.7192 3.7686 3.7686 3.8407 3.8407 3.9289 3.9289 3.9533 3.9533 4.1407 4.1407 4.1442 4.1442 4.2443 4.2443 4.3927 4.3927 4.4292 4.4292 4.5981 4.5981 4.8148 4.8148 4.9164 4.9164 5.1895 5.1895 5.2250 5.2250 5.3284 5.3284 5.4800 5.4800 5.5842 5.5842 5.6135 5.6135 5.7429 5.7429 5.7833 5.7833 5.8403 5.8403 5.9309 5.9309 6.0129 6.0129 6.1765 6.1765 6.3638 6.3638 6.4616 6.4616 6.6493 6.6493 6.7834 6.7834 7.5122 7.5122 7.5987 7.5987 7.8851 7.8851 7.8935 7.8935 8.7543 8.7543 8.8527 8.8527 8.9479 8.9479 8.9835 8.9835 9.0160 9.0160 9.0440 9.0440 9.1081 9.1081 9.2552 9.2552 9.7092 9.7092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.0000-0.0000 ( 20667 PWs) bands (ev): -28.0389 -28.0389 -28.0388 -28.0388 -28.0379 -28.0379 -28.0378 -28.0378 -10.8625 -10.8625 -10.8585 -10.8585 -10.8463 -10.8463 -10.8410 -10.8410 -9.7610 -9.7610 -9.7545 -9.7545 -9.7344 -9.7344 -9.7175 -9.7175 -9.7108 -9.7108 -9.7070 -9.7070 -9.6887 -9.6887 -9.6871 -9.6871 -6.1136 -6.1136 -5.9097 -5.9097 -5.4536 -5.4536 -5.3103 -5.3103 -5.2845 -5.2845 -5.2245 -5.2245 -5.2038 -5.2038 -5.1729 -5.1729 -4.9250 -4.9250 -4.9203 -4.9203 -4.8867 -4.8867 -4.8633 -4.8633 2.6835 2.6835 2.8601 2.8601 2.9555 2.9555 2.9790 2.9790 3.0256 3.0256 3.1644 3.1644 3.2854 3.2854 3.3056 3.3056 3.4635 3.4635 3.5554 3.5554 3.6957 3.6957 4.0652 4.0652 4.1563 4.1563 4.2417 4.2417 4.3924 4.3924 4.4543 4.4543 4.5643 4.5643 4.5820 4.5820 4.6605 4.6605 4.6919 4.6919 4.7541 4.7541 4.8533 4.8533 4.9160 4.9160 5.2200 5.2200 5.3072 5.3072 5.3798 5.3798 5.4153 5.4153 5.4695 5.4695 5.5302 5.5302 5.8081 5.8081 5.8587 5.8587 5.9525 5.9525 6.1642 6.1642 6.5366 6.5366 6.7419 6.7419 6.7727 6.7727 7.7338 7.7338 7.8195 7.8195 8.4574 8.4574 8.5364 8.5364 8.8034 8.8034 8.8168 8.8168 8.8718 8.8718 8.9444 8.9444 8.9683 8.9683 9.1421 9.1421 9.1733 9.1733 9.2525 9.2525 9.6544 9.6544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.0000 0.0911 ( 20665 PWs) bands (ev): -28.0389 -28.0389 -28.0388 -28.0388 -28.0379 -28.0379 -28.0379 -28.0379 -10.8617 -10.8617 -10.8597 -10.8597 -10.8448 -10.8448 -10.8421 -10.8421 -9.7598 -9.7598 -9.7567 -9.7567 -9.7302 -9.7302 -9.7221 -9.7221 -9.7092 -9.7092 -9.7071 -9.7071 -9.6887 -9.6887 -9.6871 -9.6871 -6.0728 -6.0728 -5.9744 -5.9744 -5.3978 -5.3978 -5.3301 -5.3301 -5.2723 -5.2723 -5.2415 -5.2415 -5.1958 -5.1958 -5.1801 -5.1801 -4.9448 -4.9448 -4.9225 -4.9225 -4.8800 -4.8800 -4.8563 -4.8563 2.7051 2.7051 2.7913 2.7913 2.9830 2.9830 3.0030 3.0030 3.0378 3.0378 3.0999 3.0999 3.3320 3.3320 3.4119 3.4119 3.4604 3.4604 3.5860 3.5860 3.6404 3.6404 3.9322 3.9322 4.1545 4.1545 4.1758 4.1758 4.4114 4.4114 4.4621 4.4621 4.5030 4.5030 4.5578 4.5578 4.5949 4.5949 4.7080 4.7080 4.8492 4.8492 4.9182 4.9182 5.1613 5.1613 5.2241 5.2241 5.2533 5.2533 5.3148 5.3148 5.4031 5.4031 5.4999 5.4999 5.6137 5.6137 5.6725 5.6725 5.8145 5.8145 5.9484 5.9484 6.2257 6.2257 6.4957 6.4957 6.7385 6.7385 6.7804 6.7804 7.7548 7.7548 7.7958 7.7958 8.4857 8.4857 8.5271 8.5271 8.7894 8.7894 8.8258 8.8258 8.9103 8.9103 8.9521 8.9521 8.9644 8.9644 9.0992 9.0992 9.1340 9.1340 9.1826 9.1826 9.7154 9.7154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.1483-0.0000 ( 20702 PWs) bands (ev): -28.0387 -28.0387 -28.0386 -28.0386 -28.0382 -28.0382 -28.0381 -28.0381 -10.8585 -10.8585 -10.8543 -10.8543 -10.8503 -10.8503 -10.8454 -10.8454 -9.7543 -9.7543 -9.7488 -9.7488 -9.7365 -9.7365 -9.7277 -9.7277 -9.7064 -9.7064 -9.7034 -9.7034 -9.6942 -9.6942 -9.6906 -9.6906 -6.0083 -6.0083 -5.8638 -5.8638 -5.5813 -5.5813 -5.5071 -5.5071 -5.3755 -5.3755 -5.3192 -5.3192 -5.0362 -5.0362 -4.9868 -4.9868 -4.9418 -4.9418 -4.9264 -4.9264 -4.8679 -4.8679 -4.8446 -4.8446 2.5754 2.5754 2.7055 2.7055 2.7895 2.7895 2.8166 2.8166 3.1472 3.1472 3.2659 3.2659 3.3335 3.3335 3.5625 3.5625 3.6517 3.6517 3.6932 3.6932 3.8791 3.8791 4.0017 4.0017 4.0405 4.0405 4.0700 4.0700 4.2588 4.2588 4.3858 4.3858 4.4380 4.4380 4.5689 4.5689 4.6082 4.6082 4.7249 4.7249 4.9194 4.9194 4.9793 4.9793 5.0191 5.0191 5.1002 5.1002 5.2128 5.2128 5.2351 5.2351 5.5233 5.5233 5.5880 5.5880 5.7103 5.7103 5.7816 5.7816 5.8772 5.8772 6.0433 6.0433 6.2484 6.2484 6.4338 6.4338 6.5672 6.5672 6.7080 6.7080 7.9347 7.9347 7.9747 7.9747 8.4444 8.4444 8.4723 8.4723 8.6424 8.6424 8.7022 8.7022 8.8588 8.8588 8.8648 8.8648 8.9643 8.9643 9.0389 9.0389 9.2288 9.2288 9.2489 9.2489 9.9488 9.9488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.1483 0.0911 ( 20712 PWs) bands (ev): -28.0387 -28.0387 -28.0386 -28.0386 -28.0382 -28.0382 -28.0381 -28.0381 -10.8578 -10.8578 -10.8559 -10.8559 -10.8486 -10.8486 -10.8463 -10.8463 -9.7531 -9.7531 -9.7504 -9.7504 -9.7342 -9.7342 -9.7298 -9.7298 -9.7060 -9.7060 -9.7040 -9.7040 -9.6933 -9.6933 -9.6912 -9.6912 -5.9755 -5.9755 -5.9030 -5.9030 -5.5792 -5.5792 -5.5370 -5.5370 -5.3397 -5.3397 -5.3087 -5.3087 -5.0341 -5.0341 -5.0123 -5.0123 -4.9274 -4.9274 -4.8957 -4.8957 -4.8896 -4.8896 -4.8567 -4.8567 2.5982 2.5982 2.6594 2.6594 2.7820 2.7820 2.8166 2.8166 3.1880 3.1880 3.2471 3.2471 3.4867 3.4867 3.5310 3.5310 3.6110 3.6110 3.7308 3.7308 3.8281 3.8281 3.9215 3.9215 3.9884 3.9884 4.0128 4.0128 4.2942 4.2942 4.3428 4.3428 4.4859 4.4859 4.5938 4.5938 4.6610 4.6610 4.7178 4.7178 4.9143 4.9143 4.9836 4.9836 5.0114 5.0114 5.1233 5.1233 5.2612 5.2612 5.3298 5.3298 5.4430 5.4430 5.5743 5.5743 5.7194 5.7194 5.7897 5.7897 5.8822 5.8822 5.9740 5.9740 6.2792 6.2792 6.3862 6.3862 6.6012 6.6012 6.6694 6.6694 7.9470 7.9470 7.9692 7.9692 8.4552 8.4552 8.4689 8.4689 8.6733 8.6733 8.7224 8.7224 8.8055 8.8055 8.8774 8.8774 8.9864 8.9864 9.0473 9.0473 9.1653 9.1653 9.1912 9.1912 10.0048 10.0048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.0000-0.0000 ( 20675 PWs) bands (ev): -28.0331 -28.0331 -28.0330 -28.0330 -28.0322 -28.0322 -28.0321 -28.0321 -10.8785 -10.8785 -10.8760 -10.8760 -10.8727 -10.8727 -10.8695 -10.8695 -9.7879 -9.7879 -9.7822 -9.7822 -9.7752 -9.7752 -9.7729 -9.7729 -9.7257 -9.7257 -9.7187 -9.7187 -9.6899 -9.6899 -9.6846 -9.6846 -5.7965 -5.7965 -5.6454 -5.6454 -5.3034 -5.3034 -5.2749 -5.2749 -5.2500 -5.2500 -5.2285 -5.2285 -5.1575 -5.1575 -5.1495 -5.1495 -4.9073 -4.9073 -4.8783 -4.8783 -4.8705 -4.8705 -4.8100 -4.8100 2.7101 2.7101 2.7825 2.7825 2.8610 2.8610 3.0455 3.0455 3.0897 3.0897 3.1994 3.1994 3.3018 3.3018 3.3560 3.3560 3.4725 3.4725 3.4881 3.4881 3.5211 3.5211 3.6745 3.6745 3.9075 3.9075 4.0279 4.0279 4.0678 4.0678 4.1493 4.1493 4.3968 4.3968 4.4539 4.4539 4.5096 4.5096 4.5783 4.5783 4.7025 4.7025 4.7224 4.7224 4.7962 4.7962 4.8598 4.8598 5.0876 5.0876 5.1006 5.1006 5.1383 5.1383 5.3618 5.3618 5.4507 5.4507 5.5428 5.5428 5.6565 5.6565 5.7291 5.7291 5.8165 5.8165 5.9105 5.9105 6.1508 6.1508 6.2280 6.2280 8.2529 8.2529 8.3078 8.3078 8.4403 8.4403 8.5321 8.5321 8.6770 8.6770 8.8509 8.8509 8.9220 8.9220 9.0149 9.0149 9.0944 9.0944 9.1287 9.1287 9.2803 9.2803 9.3545 9.3545 10.3632 10.3639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.0000 0.0911 ( 20647 PWs) bands (ev): -28.0331 -28.0331 -28.0330 -28.0330 -28.0322 -28.0322 -28.0321 -28.0321 -10.8781 -10.8781 -10.8769 -10.8769 -10.8718 -10.8718 -10.8700 -10.8700 -9.7870 -9.7870 -9.7835 -9.7835 -9.7747 -9.7747 -9.7731 -9.7731 -9.7241 -9.7241 -9.7205 -9.7205 -9.6884 -9.6884 -9.6857 -9.6857 -5.7656 -5.7656 -5.6922 -5.6922 -5.2781 -5.2781 -5.2628 -5.2628 -5.2550 -5.2550 -5.2370 -5.2370 -5.1581 -5.1581 -5.1537 -5.1537 -4.9089 -4.9089 -4.8879 -4.8879 -4.8518 -4.8518 -4.8205 -4.8205 2.7625 2.7625 2.8105 2.8105 2.8320 2.8320 2.9349 2.9349 3.0765 3.0765 3.1735 3.1735 3.2513 3.2513 3.3377 3.3377 3.4799 3.4799 3.5139 3.5139 3.6674 3.6674 3.7812 3.7812 3.9093 3.9093 3.9562 3.9562 4.1233 4.1233 4.1777 4.1777 4.3885 4.3885 4.4461 4.4461 4.5142 4.5142 4.5378 4.5378 4.6901 4.6901 4.7506 4.7506 4.8079 4.8079 4.8695 4.8695 5.0219 5.0219 5.0753 5.0753 5.1141 5.1141 5.1762 5.1762 5.3401 5.3401 5.5347 5.5347 5.6778 5.6778 5.7849 5.7849 5.8913 5.8913 6.0206 6.0206 6.2223 6.2223 6.2581 6.2581 8.2425 8.2425 8.2705 8.2705 8.4734 8.4734 8.5104 8.5104 8.6988 8.6988 8.7884 8.7884 8.9480 8.9480 9.0226 9.0226 9.0685 9.0685 9.1054 9.1054 9.2605 9.2605 9.3078 9.3078 10.3084 10.3107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.1483-0.0000 ( 20677 PWs) bands (ev): -28.0329 -28.0329 -28.0328 -28.0328 -28.0324 -28.0324 -28.0323 -28.0323 -10.8772 -10.8772 -10.8748 -10.8748 -10.8737 -10.8737 -10.8710 -10.8710 -9.7863 -9.7863 -9.7825 -9.7825 -9.7780 -9.7780 -9.7758 -9.7758 -9.7156 -9.7156 -9.7098 -9.7098 -9.6975 -9.6975 -9.6923 -9.6923 -5.7263 -5.7263 -5.6228 -5.6228 -5.4265 -5.4265 -5.3637 -5.3637 -5.2842 -5.2842 -5.2502 -5.2502 -5.0627 -5.0627 -5.0529 -5.0529 -4.9175 -4.9175 -4.8950 -4.8950 -4.8504 -4.8504 -4.8196 -4.8196 2.8235 2.8235 2.8422 2.8422 2.9977 2.9977 3.0446 3.0446 3.0758 3.0758 3.1300 3.1300 3.2573 3.2573 3.2697 3.2697 3.3299 3.3299 3.4940 3.4940 3.6796 3.6796 3.7068 3.7068 3.8366 3.8366 3.8914 3.8914 3.9708 3.9708 4.1901 4.1901 4.2899 4.2899 4.3330 4.3330 4.4207 4.4207 4.4974 4.4974 4.6469 4.6469 4.7314 4.7314 4.8277 4.8277 4.8971 4.8971 5.0199 5.0199 5.1198 5.1198 5.2997 5.2997 5.3130 5.3130 5.4003 5.4003 5.5360 5.5360 5.8640 5.8640 5.8941 5.8941 6.0120 6.0120 6.0796 6.0796 6.2378 6.2378 6.3406 6.3406 8.2083 8.2083 8.2411 8.2411 8.4129 8.4129 8.4616 8.4616 8.6678 8.6678 8.7786 8.7786 8.9670 8.9670 8.9787 8.9787 9.0827 9.0827 9.1653 9.1653 9.2260 9.2260 9.2998 9.2999 10.1395 10.1395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.1483 0.0911 ( 20671 PWs) bands (ev): -28.0329 -28.0329 -28.0328 -28.0328 -28.0324 -28.0324 -28.0324 -28.0324 -10.8768 -10.8768 -10.8758 -10.8758 -10.8727 -10.8727 -10.8714 -10.8714 -9.7856 -9.7856 -9.7834 -9.7834 -9.7773 -9.7773 -9.7761 -9.7761 -9.7144 -9.7144 -9.7116 -9.7116 -9.6959 -9.6959 -9.6934 -9.6934 -5.7018 -5.7018 -5.6494 -5.6494 -5.4238 -5.4238 -5.3909 -5.3909 -5.2616 -5.2616 -5.2455 -5.2455 -5.0612 -5.0612 -5.0560 -5.0560 -4.9059 -4.9059 -4.8809 -4.8809 -4.8608 -4.8608 -4.8338 -4.8338 2.8184 2.8184 2.8458 2.8458 2.9122 2.9122 2.9331 2.9331 3.1324 3.1324 3.2359 3.2359 3.2712 3.2712 3.3075 3.3075 3.3999 3.3999 3.4882 3.4882 3.6944 3.6944 3.7521 3.7521 3.8194 3.8194 3.8781 3.8781 3.9963 3.9963 4.1187 4.1187 4.2476 4.2476 4.3316 4.3316 4.3968 4.3968 4.4336 4.4336 4.6256 4.6256 4.6938 4.6938 4.7947 4.7947 4.8650 4.8650 5.0572 5.0572 5.2423 5.2423 5.2956 5.2956 5.3904 5.3904 5.4574 5.4574 5.5361 5.5361 5.8295 5.8295 5.8669 5.8669 5.9648 5.9648 6.0586 6.0586 6.2926 6.2926 6.3169 6.3169 8.2326 8.2326 8.2978 8.2978 8.3351 8.3351 8.4135 8.4135 8.7183 8.7183 8.7762 8.7762 8.9562 8.9562 8.9999 8.9999 9.0386 9.0386 9.0977 9.0977 9.2480 9.2480 9.2863 9.2863 10.2495 10.2496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.0000-0.0000 ( 20627 PWs) bands (ev): -28.0284 -28.0284 -28.0284 -28.0284 -28.0276 -28.0276 -28.0275 -28.0275 -10.8980 -10.8980 -10.8969 -10.8969 -10.8952 -10.8952 -10.8944 -10.8944 -9.8375 -9.8375 -9.8358 -9.8358 -9.8193 -9.8193 -9.8183 -9.8183 -9.6968 -9.6968 -9.6945 -9.6945 -9.6736 -9.6736 -9.6714 -9.6714 -5.4259 -5.4259 -5.3545 -5.3545 -5.2672 -5.2672 -5.2572 -5.2572 -5.2466 -5.2466 -5.2203 -5.2203 -5.1444 -5.1444 -5.1368 -5.1368 -4.8900 -4.8900 -4.8800 -4.8800 -4.8360 -4.8360 -4.7829 -4.7829 2.4152 2.4152 2.6962 2.6962 2.7094 2.7094 2.7774 2.7774 2.8825 2.8825 3.0606 3.0606 3.1287 3.1287 3.1350 3.1350 3.4431 3.4431 3.5106 3.5106 3.5502 3.5502 3.6004 3.6004 3.9192 3.9192 3.9760 3.9760 4.0272 4.0272 4.1145 4.1145 4.2427 4.2427 4.3561 4.3561 4.4129 4.4129 4.4359 4.4359 4.5461 4.5461 4.6113 4.6113 4.7562 4.7562 4.8919 4.8919 4.9780 4.9780 5.0132 5.0132 5.1199 5.1199 5.2315 5.2315 5.4163 5.4163 5.5462 5.5462 5.6629 5.6629 5.6954 5.6954 5.8209 5.8209 5.8673 5.8673 5.9339 5.9339 5.9762 5.9762 8.0880 8.0880 8.1513 8.1513 8.3072 8.3072 8.3662 8.3662 8.6629 8.6629 8.7659 8.7659 8.9119 8.9119 9.0091 9.0091 9.0959 9.0959 9.1246 9.1246 9.2605 9.2605 9.3133 9.3133 10.2903 10.3743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.0000 0.0911 ( 20623 PWs) bands (ev): -28.0284 -28.0284 -28.0284 -28.0284 -28.0276 -28.0276 -28.0276 -28.0276 -10.8978 -10.8978 -10.8971 -10.8971 -10.8950 -10.8950 -10.8946 -10.8946 -9.8372 -9.8372 -9.8360 -9.8360 -9.8191 -9.8191 -9.8185 -9.8185 -9.6963 -9.6963 -9.6951 -9.6951 -9.6730 -9.6730 -9.6719 -9.6719 -5.4104 -5.4104 -5.3752 -5.3752 -5.2648 -5.2648 -5.2611 -5.2611 -5.2367 -5.2367 -5.2258 -5.2258 -5.1424 -5.1424 -5.1385 -5.1385 -4.8890 -4.8890 -4.8833 -4.8833 -4.8203 -4.8203 -4.7942 -4.7942 2.4580 2.4580 2.5781 2.5781 2.7223 2.7223 2.7550 2.7550 2.9845 2.9845 3.0338 3.0338 3.1159 3.1159 3.1390 3.1390 3.4952 3.4952 3.5247 3.5247 3.5505 3.5505 3.5879 3.5879 3.8609 3.8609 3.9148 3.9148 4.1038 4.1038 4.1761 4.1761 4.2617 4.2617 4.3294 4.3294 4.4504 4.4504 4.4730 4.4730 4.5484 4.5484 4.6224 4.6224 4.7098 4.7098 4.7719 4.7719 4.8532 4.8532 4.9704 4.9704 5.1863 5.1863 5.4093 5.4093 5.4573 5.4573 5.5661 5.5661 5.6377 5.6377 5.6933 5.6933 5.7402 5.7402 5.8717 5.8717 5.9275 5.9275 5.9765 5.9765 8.1307 8.1307 8.1668 8.1668 8.2529 8.2529 8.2721 8.2721 8.7526 8.7526 8.8423 8.8423 8.8817 8.8817 8.9879 8.9879 9.0845 9.0845 9.1213 9.1213 9.2157 9.2157 9.2529 9.2529 10.4052 10.4097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4286 0.1483-0.0000 ( 20628 PWs) bands (ev): -28.0282 -28.0282 -28.0282 -28.0282 -28.0278 -28.0278 -28.0278 -28.0278 -10.8973 -10.8973 -10.8963 -10.8963 -10.8957 -10.8957 -10.8949 -10.8949 -9.8333 -9.8333 -9.8319 -9.8319 -9.8240 -9.8240 -9.8231 -9.8231 -9.6908 -9.6908 -9.6886 -9.6886 -9.6792 -9.6792 -9.6770 -9.6770 -5.4053 -5.4053 -5.3659 -5.3659 -5.2898 -5.2898 -5.2737 -5.2737 -5.2195 -5.2195 -5.2109 -5.2109 -5.1439 -5.1439 -5.1396 -5.1396 -4.8838 -4.8838 -4.8546 -4.8546 -4.8494 -4.8494 -4.8041 -4.8041 2.4242 2.4242 2.4830 2.4830 2.5484 2.5484 2.5989 2.5989 3.2147 3.2147 3.2338 3.2338 3.2547 3.2547 3.2789 3.2789 3.4239 3.4239 3.4417 3.4417 3.6006 3.6006 3.6541 3.6541 3.7915 3.7915 3.8857 3.8857 4.0779 4.0779 4.1575 4.1575 4.2200 4.2200 4.3103 4.3103 4.4190 4.4190 4.4662 4.4662 4.6097 4.6097 4.6358 4.6358 4.7052 4.7052 4.8552 4.8552 4.9768 4.9768 5.1146 5.1146 5.2471 5.2471 5.3184 5.3184 5.3820 5.3820 5.4949 5.4949 5.5660 5.5660 5.6300 5.6300 5.6819 5.6819 5.7334 5.7334 5.8495 5.8495 5.9987 5.9987 8.1378 8.1378 8.3013 8.3013 8.3198 8.3198 8.3462 8.3462 8.7568 8.7568 8.8587 8.8587 8.9050 8.9050 9.0854 9.0854 9.1030 9.1030 9.1192 9.1192 9.1719 9.1719 9.2388 9.2388 10.3019 10.3019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4286 0.1483 0.0911 ( 20622 PWs) bands (ev): -28.0282 -28.0282 -28.0282 -28.0282 -28.0278 -28.0278 -28.0278 -28.0278 -10.8972 -10.8972 -10.8966 -10.8966 -10.8954 -10.8954 -10.8951 -10.8951 -9.8330 -9.8330 -9.8322 -9.8322 -9.8238 -9.8238 -9.8233 -9.8233 -9.6903 -9.6903 -9.6892 -9.6892 -9.6785 -9.6785 -9.6775 -9.6775 -5.3937 -5.3937 -5.3727 -5.3727 -5.2933 -5.2933 -5.2832 -5.2832 -5.2142 -5.2142 -5.2100 -5.2100 -5.1432 -5.1432 -5.1409 -5.1409 -4.8771 -4.8771 -4.8636 -4.8636 -4.8350 -4.8350 -4.8137 -4.8137 2.4284 2.4284 2.4627 2.4627 2.5536 2.5536 2.5904 2.5904 3.1928 3.1928 3.2035 3.2035 3.2561 3.2561 3.2793 3.2793 3.4481 3.4481 3.5045 3.5045 3.5616 3.5616 3.6236 3.6236 3.8727 3.8727 3.9458 3.9458 4.1255 4.1255 4.1776 4.1776 4.2572 4.2572 4.3405 4.3405 4.3947 4.3947 4.4229 4.4229 4.5751 4.5751 4.6432 4.6432 4.6891 4.6891 4.8120 4.8120 4.8636 4.8636 5.0326 5.0326 5.1631 5.1631 5.2618 5.2618 5.3827 5.3827 5.4831 5.4831 5.6015 5.6015 5.6488 5.6488 5.7415 5.7415 5.8118 5.8118 5.9460 5.9460 6.0388 6.0388 8.1598 8.1598 8.2383 8.2383 8.2992 8.2992 8.3156 8.3156 8.7803 8.7803 8.8450 8.8450 8.9195 8.9195 9.0331 9.0331 9.1040 9.1040 9.1160 9.1160 9.1750 9.1750 9.2092 9.2092 10.3661 10.3661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.2376 ev ! total energy = -572.17277388 Ry Harris-Foulkes estimate = -572.17277389 Ry estimated scf accuracy < 8.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -23.74322038 Ry hartree contribution = 68.21391185 Ry xc contribution = -177.45360412 Ry ewald contribution = -439.18986085 Ry smearing contrib. (-TS) = -0.00000039 Ry convergence has been achieved in 12 iterations Writing output data file SrZrSe3.save init_run : 7.72s CPU 7.91s WALL ( 1 calls) electrons : 252.75s CPU 254.57s WALL ( 1 calls) Called by init_run: wfcinit : 7.19s CPU 7.27s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 223.94s CPU 225.39s WALL ( 13 calls) sum_band : 27.38s CPU 27.66s WALL ( 13 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.12s CPU 0.12s WALL ( 13 calls) newd : 1.13s CPU 1.17s WALL ( 13 calls) mix_rho : 0.12s CPU 0.13s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.47s WALL ( 432 calls) cegterg : 219.01s CPU 220.34s WALL ( 208 calls) Called by sum_band: sum_band:bec : 1.44s CPU 1.43s WALL ( 208 calls) addusdens : 0.76s CPU 0.77s WALL ( 13 calls) Called by *egterg: h_psi : 131.67s CPU 132.90s WALL ( 976 calls) s_psi : 9.80s CPU 9.69s WALL ( 976 calls) g_psi : 0.21s CPU 0.21s WALL ( 752 calls) cdiaghg : 55.86s CPU 55.99s WALL ( 944 calls) cegterg:over : 10.67s CPU 10.70s WALL ( 752 calls) cegterg:upda : 7.82s CPU 7.84s WALL ( 752 calls) cegterg:last : 2.91s CPU 2.93s WALL ( 208 calls) cdiaghg:chol : 2.18s CPU 2.12s WALL ( 944 calls) cdiaghg:inve : 1.63s CPU 1.69s WALL ( 944 calls) cdiaghg:para : 3.86s CPU 3.79s WALL ( 1888 calls) Called by h_psi: h_psi:vloc : 111.33s CPU 112.51s WALL ( 976 calls) h_psi:vnl : 19.99s CPU 20.03s WALL ( 976 calls) add_vuspsi : 9.29s CPU 9.27s WALL ( 976 calls) General routines calbec : 14.54s CPU 14.58s WALL ( 1184 calls) fft : 0.36s CPU 0.38s WALL ( 397 calls) ffts : 0.11s CPU 0.09s WALL ( 104 calls) fftw : 128.14s CPU 129.36s WALL ( 418484 calls) interpolate : 0.18s CPU 0.19s WALL ( 104 calls) Parallel routines fft_scatter : 91.22s CPU 92.09s WALL ( 418985 calls) PWSCF : 4m35.06s CPU 4m40.05s WALL This run was terminated on: 9:48:57 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=