Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:51:47 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 Sb.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 55 45 12 4400 3302 469 Max 56 46 13 4405 3324 478 Sum 3977 3285 895 316927 238427 34079 bravais-lattice index = 14 lattice parameter (alat) = 11.9809 a.u. unit-cell volume = 3217.6793 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 11.980863 celldm(2)= 1.072555 celldm(3)= 1.968454 celldm(4)= 0.463296 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.072555 0.000000 ) a(3) = ( 0.000000 0.911977 1.744451 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.932353 -0.487422 ) b(3) = ( 0.000000 0.000000 0.573246 ) PseudoPot. # 1 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Na 9.00 22.98980 Na( 1.00) Sb 5.00 121.76000 Sb( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.1910821), wk = 0.0555556 k( 3) = ( 0.0000000 0.2330882 -0.1218556), wk = 0.0555556 k( 4) = ( 0.0000000 0.2330882 0.0692265), wk = 0.0555556 k( 5) = ( 0.0000000 0.2330882 -0.3129376), wk = 0.0555556 k( 6) = ( 0.0000000 -0.4661765 0.2437112), wk = 0.0277778 k( 7) = ( 0.0000000 -0.4661765 0.4347932), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.1910821), wk = 0.0555556 k( 10) = ( 0.3333333 0.2330882 -0.1218556), wk = 0.0555556 k( 11) = ( 0.3333333 0.2330882 0.0692265), wk = 0.0555556 k( 12) = ( 0.3333333 0.2330882 -0.3129376), wk = 0.0555556 k( 13) = ( 0.3333333 -0.4661765 0.2437112), wk = 0.0555556 k( 14) = ( 0.3333333 -0.4661765 0.4347932), wk = 0.0555556 k( 15) = ( 0.3333333 -0.0000000 -0.1910821), wk = 0.0555556 k( 16) = ( 0.3333333 -0.2330882 0.1218556), wk = 0.0555556 k( 17) = ( 0.3333333 -0.2330882 -0.0692265), wk = 0.0555556 k( 18) = ( 0.3333333 -0.2330882 0.3129376), wk = 0.0555556 k( 19) = ( 0.3333333 0.4661765 -0.4347932), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0555556 k( 10) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.2500000 0.3333333), wk = 0.0555556 k( 12) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.0555556 k( 13) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0555556 k( 15) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0555556 k( 16) = ( 0.3333333 -0.2500000 0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.2500000 -0.3333333), wk = 0.0555556 k( 18) = ( 0.3333333 -0.2500000 0.3333333), wk = 0.0555556 k( 19) = ( 0.3333333 0.5000000 -0.3333333), wk = 0.0555556 Dense grid: 316927 G-vectors FFT dimensions: ( 72, 75, 135) Smooth grid: 238427 G-vectors FFT dimensions: ( 64, 72, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.74 Mb ( 850, 134) NL pseudopotentials 2.49 Mb ( 425, 384) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 4401) G-vector shells 0.03 Mb ( 4263) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.95 Mb ( 850, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.57 Mb ( 384, 2, 134) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 111.94499, renormalised to 112.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 8.4 secs per-process dynamical memory: 78.3 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 7.2 total cpu time spent up to now is 52.1 secs total energy = -938.24535675 Ry Harris-Foulkes estimate = -938.29728358 Ry estimated scf accuracy < 0.14449435 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-04, avg # of iterations = 2.1 total cpu time spent up to now is 70.4 secs total energy = -938.25971304 Ry Harris-Foulkes estimate = -938.27092948 Ry estimated scf accuracy < 0.02127409 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-05, avg # of iterations = 3.9 total cpu time spent up to now is 92.2 secs total energy = -938.26484733 Ry Harris-Foulkes estimate = -938.26794203 Ry estimated scf accuracy < 0.00655414 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-06, avg # of iterations = 4.3 total cpu time spent up to now is 113.1 secs total energy = -938.26630925 Ry Harris-Foulkes estimate = -938.26645656 Ry estimated scf accuracy < 0.00036116 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-07, avg # of iterations = 3.1 total cpu time spent up to now is 133.2 secs total energy = -938.26640162 Ry Harris-Foulkes estimate = -938.26641271 Ry estimated scf accuracy < 0.00002644 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-08, avg # of iterations = 3.0 total cpu time spent up to now is 154.2 secs total energy = -938.26641063 Ry Harris-Foulkes estimate = -938.26641198 Ry estimated scf accuracy < 0.00000433 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-09, avg # of iterations = 3.0 total cpu time spent up to now is 174.3 secs total energy = -938.26641121 Ry Harris-Foulkes estimate = -938.26641273 Ry estimated scf accuracy < 0.00000500 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-09, avg # of iterations = 2.4 total cpu time spent up to now is 191.9 secs total energy = -938.26641214 Ry Harris-Foulkes estimate = -938.26641229 Ry estimated scf accuracy < 0.00000082 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.31E-10, avg # of iterations = 2.7 total cpu time spent up to now is 209.8 secs total energy = -938.26641229 Ry Harris-Foulkes estimate = -938.26641228 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-11, avg # of iterations = 3.0 total cpu time spent up to now is 237.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 29845 PWs) bands (ev): -48.3308 -48.3308 -48.3308 -48.3308 -48.3298 -48.3298 -48.3298 -48.3298 -48.2894 -48.2894 -48.2893 -48.2893 -48.2892 -48.2892 -48.2892 -48.2892 -20.3817 -20.3817 -20.3817 -20.3817 -20.3750 -20.3750 -20.3748 -20.3748 -20.3372 -20.3372 -20.3368 -20.3368 -20.3351 -20.3351 -20.3343 -20.3343 -20.2115 -20.2115 -20.2114 -20.2114 -20.2006 -20.2006 -20.2003 -20.2003 -20.1922 -20.1922 -20.1920 -20.1920 -20.1918 -20.1918 -20.1916 -20.1916 -20.1624 -20.1624 -20.1621 -20.1621 -20.1600 -20.1600 -20.1597 -20.1597 -20.1534 -20.1534 -20.1530 -20.1530 -20.1527 -20.1527 -20.1521 -20.1521 -6.6582 -6.6582 -6.4295 -6.4295 -5.0504 -5.0504 -4.7996 -4.7996 -4.7339 -4.7339 -4.6886 -4.6886 -2.6311 -2.6311 -2.5964 -2.5964 0.3477 0.3477 0.7283 0.7283 0.8371 0.8371 0.9773 0.9773 1.5758 1.5758 1.6127 1.6127 1.7171 1.7171 1.9546 1.9546 2.3784 2.3784 2.6095 2.6095 2.7301 2.7301 2.8150 2.8150 3.0498 3.0498 3.2388 3.2388 3.6132 3.6132 3.8649 3.8649 4.7296 4.7296 5.0599 5.0599 5.1570 5.1570 5.2469 5.2469 5.3140 5.3140 5.7528 5.7528 6.0944 6.0944 6.4453 6.4453 6.7516 6.7516 7.3373 7.3373 7.5418 7.5418 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1911 ( 29799 PWs) bands (ev): -48.3308 -48.3308 -48.3308 -48.3308 -48.3298 -48.3298 -48.3298 -48.3298 -48.2894 -48.2894 -48.2893 -48.2893 -48.2892 -48.2892 -48.2892 -48.2892 -20.3817 -20.3817 -20.3816 -20.3816 -20.3750 -20.3750 -20.3749 -20.3749 -20.3371 -20.3371 -20.3369 -20.3369 -20.3348 -20.3348 -20.3345 -20.3345 -20.2115 -20.2115 -20.2114 -20.2114 -20.2005 -20.2005 -20.2004 -20.2004 -20.1921 -20.1921 -20.1921 -20.1921 -20.1917 -20.1917 -20.1916 -20.1916 -20.1623 -20.1623 -20.1622 -20.1622 -20.1599 -20.1599 -20.1597 -20.1597 -20.1533 -20.1533 -20.1531 -20.1531 -20.1525 -20.1525 -20.1522 -20.1522 -6.6084 -6.6084 -6.4955 -6.4955 -4.9619 -4.9619 -4.8042 -4.8042 -4.7735 -4.7735 -4.7190 -4.7190 -2.6181 -2.6181 -2.6001 -2.6001 0.4081 0.4081 0.5965 0.5965 0.8250 0.8250 0.8837 0.8837 1.6233 1.6233 1.6425 1.6425 1.8794 1.8794 1.9992 1.9992 2.4163 2.4163 2.5731 2.5731 2.6782 2.6782 2.7397 2.7397 3.0689 3.0689 3.1784 3.1784 3.7162 3.7162 3.9645 3.9645 4.7855 4.7855 4.8783 4.8783 4.9284 4.9284 5.0955 5.0955 5.3820 5.3820 5.7530 5.7530 6.4976 6.4976 6.7282 6.7282 6.7782 6.7782 7.3359 7.3359 7.4397 7.4397 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2331-0.1219 ( 29840 PWs) bands (ev): -48.3308 -48.3308 -48.3308 -48.3308 -48.3298 -48.3298 -48.3298 -48.3298 -48.2894 -48.2894 -48.2894 -48.2894 -48.2892 -48.2892 -48.2892 -48.2892 -20.3817 -20.3817 -20.3816 -20.3816 -20.3750 -20.3750 -20.3749 -20.3749 -20.3370 -20.3370 -20.3369 -20.3369 -20.3349 -20.3349 -20.3347 -20.3347 -20.2116 -20.2116 -20.2114 -20.2114 -20.2005 -20.2005 -20.2003 -20.2003 -20.1924 -20.1924 -20.1922 -20.1922 -20.1915 -20.1915 -20.1914 -20.1914 -20.1624 -20.1624 -20.1623 -20.1623 -20.1599 -20.1599 -20.1598 -20.1598 -20.1534 -20.1534 -20.1533 -20.1533 -20.1524 -20.1524 -20.1522 -20.1522 -6.5727 -6.5727 -6.4538 -6.4538 -4.9448 -4.9448 -4.8905 -4.8905 -4.8443 -4.8443 -4.7272 -4.7272 -2.6496 -2.6496 -2.5356 -2.5356 0.3812 0.3812 0.4586 0.4586 0.8726 0.8726 1.1029 1.1029 1.3660 1.3660 1.5655 1.5655 1.8338 1.8338 1.9741 1.9741 2.2077 2.2077 2.6277 2.6277 2.7201 2.7201 3.0647 3.0647 3.1717 3.1717 3.3089 3.3089 3.6384 3.6384 3.8785 3.8785 4.4823 4.4823 5.1716 5.1716 5.3426 5.3426 5.4300 5.4300 5.7577 5.7577 5.8367 5.8367 6.2104 6.2104 6.7186 6.7186 6.9348 6.9348 7.0302 7.0302 7.5879 7.5879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2331 0.0692 ( 29828 PWs) bands (ev): -48.3308 -48.3308 -48.3308 -48.3308 -48.3298 -48.3298 -48.3298 -48.3298 -48.2894 -48.2894 -48.2893 -48.2893 -48.2892 -48.2892 -48.2892 -48.2892 -20.3817 -20.3817 -20.3816 -20.3816 -20.3750 -20.3750 -20.3749 -20.3749 -20.3371 -20.3371 -20.3367 -20.3367 -20.3351 -20.3351 -20.3345 -20.3345 -20.2115 -20.2115 -20.2114 -20.2114 -20.2005 -20.2005 -20.2003 -20.2003 -20.1923 -20.1923 -20.1922 -20.1922 -20.1915 -20.1915 -20.1914 -20.1914 -20.1625 -20.1625 -20.1622 -20.1622 -20.1600 -20.1600 -20.1597 -20.1597 -20.1534 -20.1534 -20.1531 -20.1531 -20.1525 -20.1525 -20.1522 -20.1522 -6.5929 -6.5929 -6.4282 -6.4282 -5.0209 -5.0209 -4.8464 -4.8464 -4.7859 -4.7859 -4.7560 -4.7560 -2.6141 -2.6141 -2.5843 -2.5843 0.3702 0.3702 0.4845 0.4845 0.8820 0.8820 1.0713 1.0713 1.3932 1.3932 1.6312 1.6312 1.8583 1.8583 2.0173 2.0173 2.3074 2.3074 2.5941 2.5941 2.7303 2.7303 2.7871 2.7871 3.0876 3.0876 3.3270 3.3270 3.6098 3.6098 3.7809 3.7809 4.6150 4.6150 5.0372 5.0372 5.3995 5.3995 5.5548 5.5548 5.6807 5.6807 5.9144 5.9144 6.5445 6.5445 6.7463 6.7463 6.8393 6.8393 7.4211 7.4211 7.5437 7.5438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2331-0.3129 ( 29782 PWs) bands (ev): -48.3308 -48.3308 -48.3308 -48.3308 -48.3298 -48.3298 -48.3298 -48.3298 -48.2893 -48.2893 -48.2893 -48.2893 -48.2892 -48.2892 -48.2892 -48.2892 -20.3817 -20.3817 -20.3816 -20.3816 -20.3749 -20.3749 -20.3749 -20.3749 -20.3371 -20.3371 -20.3367 -20.3367 -20.3350 -20.3350 -20.3346 -20.3346 -20.2116 -20.2116 -20.2114 -20.2114 -20.2005 -20.2005 -20.2003 -20.2003 -20.1924 -20.1924 -20.1922 -20.1922 -20.1914 -20.1914 -20.1913 -20.1913 -20.1625 -20.1625 -20.1621 -20.1621 -20.1600 -20.1600 -20.1596 -20.1596 -20.1534 -20.1534 -20.1531 -20.1531 -20.1524 -20.1524 -20.1522 -20.1522 -6.5373 -6.5373 -6.4921 -6.4921 -5.0112 -5.0112 -4.8775 -4.8775 -4.7624 -4.7624 -4.7421 -4.7421 -2.6722 -2.6722 -2.5286 -2.5286 0.4129 0.4129 0.4653 0.4653 0.8437 0.8437 0.9454 0.9454 1.4775 1.4775 1.5931 1.5931 1.9432 1.9432 1.9949 1.9949 2.3449 2.3449 2.4607 2.4607 2.6590 2.6590 2.9610 2.9610 3.0545 3.0545 3.3716 3.3716 3.7396 3.7396 3.8991 3.8991 4.7817 4.7817 4.8460 4.8460 5.1165 5.1165 5.3098 5.3098 5.8356 5.8356 6.1703 6.1703 6.4699 6.4699 6.7617 6.7617 6.9210 6.9210 7.1817 7.1817 7.4631 7.4631 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4662 0.2437 ( 29816 PWs) bands (ev): -48.3308 -48.3308 -48.3308 -48.3308 -48.3298 -48.3298 -48.3298 -48.3298 -48.2894 -48.2894 -48.2893 -48.2893 -48.2892 -48.2892 -48.2892 -48.2892 -20.3817 -20.3817 -20.3816 -20.3816 -20.3750 -20.3750 -20.3748 -20.3748 -20.3371 -20.3371 -20.3366 -20.3366 -20.3351 -20.3351 -20.3347 -20.3347 -20.2116 -20.2116 -20.2114 -20.2114 -20.2005 -20.2005 -20.2002 -20.2002 -20.1924 -20.1924 -20.1922 -20.1922 -20.1913 -20.1913 -20.1912 -20.1912 -20.1626 -20.1626 -20.1623 -20.1623 -20.1601 -20.1601 -20.1597 -20.1597 -20.1535 -20.1535 -20.1532 -20.1532 -20.1524 -20.1524 -20.1522 -20.1522 -6.4744 -6.4744 -6.4702 -6.4702 -5.0814 -5.0814 -4.9662 -4.9662 -4.7475 -4.7475 -4.7407 -4.7407 -2.7067 -2.7067 -2.4771 -2.4771 0.3777 0.3777 0.4538 0.4538 0.8849 0.8849 0.9688 0.9688 1.3897 1.3897 1.6384 1.6384 1.6607 1.6607 1.8346 1.8346 2.2412 2.2412 2.5345 2.5345 2.7055 2.7055 3.2942 3.2942 3.3233 3.3233 3.5092 3.5092 3.6356 3.6356 3.7126 3.7126 4.8988 4.8988 5.0844 5.0844 5.3833 5.3833 5.4775 5.4775 6.3596 6.3596 6.4291 6.4291 6.4301 6.4301 6.6090 6.6090 6.7299 6.7299 7.3679 7.3679 7.3864 7.3864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4662 0.4348 ( 29821 PWs) bands (ev): -48.3308 -48.3308 -48.3308 -48.3308 -48.3298 -48.3298 -48.3298 -48.3298 -48.2894 -48.2894 -48.2893 -48.2893 -48.2892 -48.2892 -48.2892 -48.2892 -20.3816 -20.3816 -20.3816 -20.3816 -20.3750 -20.3750 -20.3749 -20.3749 -20.3370 -20.3370 -20.3368 -20.3368 -20.3350 -20.3350 -20.3348 -20.3348 -20.2116 -20.2116 -20.2114 -20.2114 -20.2004 -20.2004 -20.2003 -20.2003 -20.1924 -20.1924 -20.1923 -20.1923 -20.1913 -20.1913 -20.1912 -20.1912 -20.1625 -20.1625 -20.1624 -20.1624 -20.1599 -20.1599 -20.1598 -20.1598 -20.1534 -20.1534 -20.1533 -20.1533 -20.1523 -20.1523 -20.1523 -20.1523 -6.4756 -6.4756 -6.4735 -6.4735 -5.0046 -5.0046 -4.9157 -4.9157 -4.8314 -4.8314 -4.7958 -4.7958 -2.6418 -2.6418 -2.5277 -2.5277 0.3568 0.3568 0.3934 0.3934 0.9503 0.9503 1.0218 1.0218 1.5187 1.5187 1.5882 1.5882 1.7241 1.7241 1.8008 1.8008 2.2620 2.2620 2.5041 2.5041 2.7061 2.7061 3.0897 3.0897 3.2385 3.2385 3.3813 3.3813 3.7057 3.7057 3.7805 3.7805 4.8280 4.8280 4.9805 4.9805 5.5913 5.5913 5.7002 5.7002 5.9474 5.9474 6.1250 6.1250 6.5964 6.5964 6.7430 6.7430 7.3203 7.3203 7.3741 7.3741 7.6192 7.6192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 29811 PWs) bands (ev): -48.3308 -48.3308 -48.3308 -48.3308 -48.3298 -48.3298 -48.3298 -48.3298 -48.2893 -48.2893 -48.2893 -48.2893 -48.2892 -48.2892 -48.2892 -48.2892 -20.3816 -20.3816 -20.3816 -20.3816 -20.3750 -20.3750 -20.3750 -20.3750 -20.3367 -20.3367 -20.3362 -20.3362 -20.3356 -20.3356 -20.3350 -20.3350 -20.2115 -20.2115 -20.2115 -20.2115 -20.2005 -20.2005 -20.2003 -20.2003 -20.1925 -20.1925 -20.1925 -20.1925 -20.1913 -20.1913 -20.1912 -20.1912 -20.1623 -20.1623 -20.1612 -20.1612 -20.1610 -20.1610 -20.1599 -20.1599 -20.1535 -20.1535 -20.1531 -20.1531 -20.1524 -20.1524 -20.1520 -20.1520 -6.4024 -6.4024 -6.2042 -6.2042 -5.7236 -5.7236 -5.6166 -5.6166 -3.9963 -3.9963 -3.7736 -3.7736 -3.1317 -3.1317 -2.8926 -2.8926 0.5485 0.5485 0.7309 0.7309 0.9692 0.9692 1.2108 1.2108 1.2622 1.2622 1.3348 1.3348 1.4785 1.4785 1.8336 1.8336 2.0466 2.0466 2.2431 2.2431 2.6883 2.6883 2.9471 2.9471 3.0538 3.0538 3.3041 3.3041 3.3269 3.3269 3.8524 3.8524 5.0250 5.0250 5.3956 5.3956 5.5094 5.5094 5.7536 5.7536 5.9839 5.9839 6.2074 6.2074 6.5324 6.5324 6.8240 6.8240 6.9173 6.9173 7.3107 7.3107 7.6670 7.6670 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1911 ( 29806 PWs) bands (ev): -48.3308 -48.3308 -48.3308 -48.3308 -48.3298 -48.3298 -48.3298 -48.3298 -48.2893 -48.2893 -48.2893 -48.2893 -48.2892 -48.2892 -48.2892 -48.2892 -20.3816 -20.3816 -20.3816 -20.3816 -20.3750 -20.3750 -20.3750 -20.3750 -20.3366 -20.3366 -20.3364 -20.3364 -20.3354 -20.3354 -20.3351 -20.3351 -20.2116 -20.2116 -20.2114 -20.2114 -20.2005 -20.2005 -20.2003 -20.2003 -20.1925 -20.1925 -20.1924 -20.1924 -20.1913 -20.1913 -20.1912 -20.1912 -20.1623 -20.1623 -20.1612 -20.1612 -20.1611 -20.1611 -20.1599 -20.1599 -20.1535 -20.1535 -20.1530 -20.1530 -20.1525 -20.1525 -20.1520 -20.1520 -6.3591 -6.3591 -6.2611 -6.2611 -5.6935 -5.6935 -5.6392 -5.6392 -3.9407 -3.9407 -3.8295 -3.8295 -3.0670 -3.0670 -2.9467 -2.9467 0.5999 0.5999 0.7640 0.7640 0.8570 0.8570 1.0060 1.0060 1.2669 1.2669 1.4251 1.4251 1.5335 1.5335 1.7727 1.7727 2.0779 2.0779 2.5345 2.5345 2.5913 2.5913 2.8940 2.8940 2.9897 2.9897 3.2316 3.2316 3.5319 3.5319 3.8290 3.8290 5.0986 5.0986 5.2678 5.2678 5.5799 5.5799 5.8088 5.8088 5.9395 5.9395 6.1503 6.1503 6.5269 6.5269 6.8001 6.8001 6.8927 6.8927 7.1240 7.1240 7.5495 7.5495 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2331-0.1219 ( 29773 PWs) bands (ev): -48.3308 -48.3308 -48.3308 -48.3308 -48.3298 -48.3298 -48.3298 -48.3298 -48.2893 -48.2893 -48.2893 -48.2893 -48.2892 -48.2892 -48.2892 -48.2892 -20.3816 -20.3816 -20.3815 -20.3815 -20.3751 -20.3751 -20.3750 -20.3750 -20.3366 -20.3366 -20.3364 -20.3364 -20.3354 -20.3354 -20.3352 -20.3352 -20.2115 -20.2115 -20.2113 -20.2113 -20.2005 -20.2005 -20.2004 -20.2004 -20.1926 -20.1926 -20.1925 -20.1925 -20.1912 -20.1912 -20.1911 -20.1911 -20.1623 -20.1623 -20.1613 -20.1613 -20.1610 -20.1610 -20.1599 -20.1599 -20.1535 -20.1535 -20.1529 -20.1529 -20.1525 -20.1525 -20.1520 -20.1520 -6.3287 -6.3287 -6.2334 -6.2334 -5.6792 -5.6792 -5.6387 -5.6387 -4.0313 -4.0313 -3.8624 -3.8624 -3.0851 -3.0851 -2.9932 -2.9932 0.3658 0.3658 0.6965 0.6965 0.8764 0.8764 0.9715 0.9715 1.2496 1.2496 1.3153 1.3153 1.6724 1.6724 1.9293 1.9293 2.3026 2.3026 2.6015 2.6015 2.8410 2.8410 2.9186 2.9186 3.0682 3.0682 3.2474 3.2474 3.5947 3.5947 3.9685 3.9685 5.1445 5.1445 5.2083 5.2083 5.5318 5.5318 5.7746 5.7746 5.9374 5.9374 6.2742 6.2742 6.5181 6.5181 6.9325 6.9325 7.1919 7.1919 7.2804 7.2804 7.5117 7.5117 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2331 0.0692 ( 29761 PWs) bands (ev): -48.3308 -48.3308 -48.3308 -48.3308 -48.3298 -48.3298 -48.3298 -48.3298 -48.2893 -48.2893 -48.2893 -48.2893 -48.2892 -48.2892 -48.2892 -48.2892 -20.3816 -20.3816 -20.3815 -20.3815 -20.3751 -20.3751 -20.3750 -20.3750 -20.3366 -20.3366 -20.3362 -20.3362 -20.3356 -20.3356 -20.3351 -20.3351 -20.2115 -20.2115 -20.2113 -20.2113 -20.2005 -20.2005 -20.2004 -20.2004 -20.1926 -20.1926 -20.1924 -20.1924 -20.1912 -20.1912 -20.1911 -20.1911 -20.1623 -20.1623 -20.1613 -20.1613 -20.1610 -20.1610 -20.1599 -20.1599 -20.1535 -20.1535 -20.1530 -20.1530 -20.1524 -20.1524 -20.1520 -20.1520 -6.3505 -6.3505 -6.2048 -6.2048 -5.7111 -5.7111 -5.6112 -5.6112 -4.0284 -4.0284 -3.8644 -3.8644 -3.1343 -3.1343 -2.9522 -2.9522 0.4681 0.4681 0.6263 0.6263 0.9377 0.9377 1.0173 1.0173 1.1297 1.1297 1.4276 1.4276 1.5063 1.5063 1.8860 1.8860 2.1527 2.1527 2.6443 2.6443 2.9462 2.9462 3.0379 3.0379 3.2509 3.2509 3.2953 3.2953 3.5170 3.5170 3.7694 3.7694 5.1726 5.1726 5.2949 5.2949 5.4480 5.4480 5.7520 5.7520 6.0696 6.0696 6.1107 6.1107 6.6634 6.6634 6.7909 6.7909 6.8730 6.8730 7.3764 7.3764 7.5533 7.5533 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2331-0.3129 ( 29789 PWs) bands (ev): -48.3308 -48.3308 -48.3308 -48.3308 -48.3298 -48.3298 -48.3298 -48.3298 -48.2893 -48.2893 -48.2893 -48.2893 -48.2892 -48.2892 -48.2892 -48.2892 -20.3816 -20.3816 -20.3815 -20.3815 -20.3751 -20.3751 -20.3750 -20.3750 -20.3366 -20.3366 -20.3363 -20.3363 -20.3355 -20.3355 -20.3352 -20.3352 -20.2115 -20.2115 -20.2113 -20.2113 -20.2005 -20.2005 -20.2004 -20.2004 -20.1926 -20.1926 -20.1924 -20.1924 -20.1912 -20.1912 -20.1911 -20.1911 -20.1623 -20.1623 -20.1613 -20.1613 -20.1610 -20.1610 -20.1599 -20.1599 -20.1535 -20.1535 -20.1530 -20.1530 -20.1525 -20.1525 -20.1520 -20.1520 -6.3094 -6.3094 -6.2498 -6.2498 -5.7177 -5.7177 -5.6057 -5.6057 -4.0497 -4.0497 -3.8317 -3.8317 -3.0972 -3.0972 -2.9842 -2.9842 0.3815 0.3815 0.5654 0.5654 0.9197 0.9197 1.0563 1.0563 1.2183 1.2183 1.3315 1.3315 1.6225 1.6225 1.9202 1.9202 2.3168 2.3168 2.4875 2.4875 2.7751 2.7751 3.0129 3.0129 3.2088 3.2088 3.3096 3.3096 3.6972 3.6972 3.9490 3.9490 5.0576 5.0576 5.1671 5.1671 5.4664 5.4664 5.8807 5.8807 6.0107 6.0107 6.1538 6.1538 6.5999 6.5999 6.8401 6.8401 7.0521 7.0521 7.3535 7.3535 7.4330 7.4330 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.4662 0.2437 ( 29808 PWs) bands (ev): -48.3308 -48.3308 -48.3308 -48.3308 -48.3298 -48.3298 -48.3298 -48.3298 -48.2893 -48.2893 -48.2893 -48.2893 -48.2892 -48.2892 -48.2892 -48.2892 -20.3815 -20.3815 -20.3814 -20.3814 -20.3751 -20.3751 -20.3751 -20.3751 -20.3366 -20.3366 -20.3362 -20.3362 -20.3357 -20.3357 -20.3353 -20.3353 -20.2114 -20.2114 -20.2113 -20.2113 -20.2006 -20.2006 -20.2004 -20.2004 -20.1926 -20.1926 -20.1925 -20.1925 -20.1911 -20.1911 -20.1911 -20.1911 -20.1623 -20.1623 -20.1614 -20.1614 -20.1610 -20.1610 -20.1600 -20.1600 -20.1535 -20.1535 -20.1530 -20.1530 -20.1525 -20.1525 -20.1520 -20.1520 -6.2708 -6.2708 -6.2219 -6.2219 -5.7303 -5.7303 -5.5864 -5.5864 -4.1506 -4.1506 -3.8416 -3.8416 -3.1367 -3.1367 -3.0158 -3.0158 0.2938 0.2938 0.5187 0.5187 0.7338 0.7338 1.0080 1.0080 1.1915 1.1915 1.4104 1.4104 1.5455 1.5455 2.1511 2.1511 2.4288 2.4288 2.6424 2.6424 2.8795 2.8795 2.9542 2.9542 3.5317 3.5317 3.6135 3.6135 3.7585 3.7585 4.0724 4.0724 4.7465 4.7465 5.3230 5.3230 5.6976 5.6976 5.7512 5.7512 5.9510 5.9510 6.3414 6.3414 6.5201 6.5201 6.8440 6.8440 7.0112 7.0112 7.4672 7.4672 7.6932 7.6933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.4662 0.4348 ( 29773 PWs) bands (ev): -48.3308 -48.3308 -48.3308 -48.3308 -48.3298 -48.3298 -48.3298 -48.3298 -48.2893 -48.2893 -48.2893 -48.2893 -48.2892 -48.2892 -48.2892 -48.2892 -20.3815 -20.3815 -20.3814 -20.3814 -20.3751 -20.3751 -20.3750 -20.3750 -20.3365 -20.3365 -20.3363 -20.3363 -20.3355 -20.3355 -20.3353 -20.3353 -20.2114 -20.2114 -20.2113 -20.2113 -20.2005 -20.2005 -20.2004 -20.2004 -20.1926 -20.1926 -20.1925 -20.1925 -20.1911 -20.1911 -20.1910 -20.1910 -20.1623 -20.1623 -20.1613 -20.1613 -20.1610 -20.1610 -20.1600 -20.1600 -20.1536 -20.1536 -20.1529 -20.1529 -20.1525 -20.1525 -20.1520 -20.1520 -6.2637 -6.2637 -6.2388 -6.2388 -5.6885 -5.6885 -5.6162 -5.6162 -4.0825 -4.0825 -3.9291 -3.9291 -3.1069 -3.1069 -3.0435 -3.0435 0.3997 0.3997 0.6825 0.6825 0.7570 0.7570 0.8740 0.8740 1.1210 1.1210 1.1979 1.1979 1.5953 1.5953 2.0441 2.0441 2.5762 2.5762 2.7809 2.7809 3.0088 3.0088 3.1006 3.1006 3.3544 3.3544 3.5338 3.5338 3.6287 3.6287 3.8816 3.8816 4.9409 4.9409 5.3283 5.3283 5.6284 5.6284 5.7635 5.7635 5.9653 5.9653 6.2763 6.2763 6.6088 6.6088 6.8998 6.8998 7.1292 7.1292 7.1999 7.1999 7.4187 7.4187 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.1911 ( 29806 PWs) bands (ev): -48.3308 -48.3308 -48.3308 -48.3308 -48.3298 -48.3298 -48.3298 -48.3298 -48.2893 -48.2893 -48.2893 -48.2893 -48.2892 -48.2892 -48.2892 -48.2892 -20.3816 -20.3816 -20.3816 -20.3816 -20.3750 -20.3750 -20.3750 -20.3750 -20.3366 -20.3366 -20.3364 -20.3364 -20.3354 -20.3354 -20.3351 -20.3351 -20.2116 -20.2116 -20.2114 -20.2114 -20.2005 -20.2005 -20.2003 -20.2003 -20.1925 -20.1925 -20.1924 -20.1924 -20.1913 -20.1913 -20.1912 -20.1912 -20.1623 -20.1623 -20.1612 -20.1612 -20.1611 -20.1611 -20.1599 -20.1599 -20.1535 -20.1535 -20.1530 -20.1530 -20.1525 -20.1525 -20.1520 -20.1520 -6.3591 -6.3591 -6.2611 -6.2611 -5.6935 -5.6935 -5.6392 -5.6392 -3.9407 -3.9407 -3.8295 -3.8295 -3.0670 -3.0670 -2.9467 -2.9467 0.5999 0.5999 0.7640 0.7640 0.8570 0.8570 1.0059 1.0059 1.2670 1.2670 1.4251 1.4251 1.5335 1.5335 1.7727 1.7727 2.0779 2.0779 2.5345 2.5345 2.5913 2.5913 2.8939 2.8939 2.9897 2.9897 3.2316 3.2316 3.5320 3.5320 3.8289 3.8289 5.0986 5.0986 5.2678 5.2678 5.5799 5.5799 5.8088 5.8088 5.9395 5.9395 6.1504 6.1504 6.5269 6.5269 6.8001 6.8001 6.8927 6.8927 7.1240 7.1240 7.5495 7.5495 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2331 0.1219 ( 29773 PWs) bands (ev): -48.3308 -48.3308 -48.3308 -48.3308 -48.3298 -48.3298 -48.3298 -48.3298 -48.2893 -48.2893 -48.2893 -48.2893 -48.2892 -48.2892 -48.2892 -48.2892 -20.3815 -20.3815 -20.3815 -20.3815 -20.3751 -20.3751 -20.3750 -20.3750 -20.3366 -20.3366 -20.3364 -20.3364 -20.3354 -20.3354 -20.3352 -20.3352 -20.2115 -20.2115 -20.2113 -20.2113 -20.2005 -20.2005 -20.2003 -20.2003 -20.1926 -20.1926 -20.1925 -20.1925 -20.1912 -20.1912 -20.1910 -20.1910 -20.1623 -20.1623 -20.1613 -20.1613 -20.1610 -20.1610 -20.1599 -20.1599 -20.1535 -20.1535 -20.1529 -20.1529 -20.1525 -20.1525 -20.1520 -20.1520 -6.3287 -6.3287 -6.2334 -6.2334 -5.6792 -5.6792 -5.6387 -5.6387 -4.0313 -4.0313 -3.8624 -3.8624 -3.0851 -3.0851 -2.9932 -2.9932 0.3658 0.3658 0.6965 0.6965 0.8764 0.8764 0.9715 0.9715 1.2496 1.2496 1.3153 1.3153 1.6724 1.6724 1.9293 1.9293 2.3025 2.3025 2.6015 2.6015 2.8410 2.8410 2.9186 2.9186 3.0682 3.0682 3.2474 3.2474 3.5947 3.5947 3.9685 3.9685 5.1445 5.1445 5.2083 5.2083 5.5318 5.5318 5.7746 5.7746 5.9373 5.9373 6.2743 6.2743 6.5181 6.5181 6.9325 6.9325 7.1919 7.1919 7.2804 7.2804 7.5117 7.5117 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2331-0.0692 ( 29761 PWs) bands (ev): -48.3308 -48.3308 -48.3308 -48.3308 -48.3298 -48.3298 -48.3298 -48.3298 -48.2893 -48.2893 -48.2893 -48.2893 -48.2892 -48.2892 -48.2892 -48.2892 -20.3815 -20.3815 -20.3815 -20.3815 -20.3751 -20.3751 -20.3750 -20.3750 -20.3366 -20.3366 -20.3362 -20.3362 -20.3356 -20.3356 -20.3351 -20.3351 -20.2115 -20.2115 -20.2113 -20.2113 -20.2005 -20.2005 -20.2004 -20.2004 -20.1926 -20.1926 -20.1924 -20.1924 -20.1912 -20.1912 -20.1910 -20.1910 -20.1623 -20.1623 -20.1613 -20.1613 -20.1610 -20.1610 -20.1599 -20.1599 -20.1535 -20.1535 -20.1530 -20.1530 -20.1524 -20.1524 -20.1520 -20.1520 -6.3505 -6.3505 -6.2048 -6.2048 -5.7111 -5.7111 -5.6112 -5.6112 -4.0284 -4.0284 -3.8644 -3.8644 -3.1343 -3.1343 -2.9522 -2.9522 0.4681 0.4681 0.6263 0.6263 0.9377 0.9377 1.0173 1.0173 1.1297 1.1297 1.4275 1.4275 1.5063 1.5063 1.8860 1.8860 2.1527 2.1527 2.6443 2.6443 2.9462 2.9462 3.0379 3.0379 3.2509 3.2509 3.2953 3.2953 3.5170 3.5170 3.7694 3.7694 5.1726 5.1726 5.2949 5.2949 5.4480 5.4480 5.7520 5.7520 6.0696 6.0696 6.1107 6.1107 6.6634 6.6634 6.7909 6.7909 6.8730 6.8730 7.3764 7.3764 7.5533 7.5533 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2331 0.3129 ( 29789 PWs) bands (ev): -48.3308 -48.3308 -48.3308 -48.3308 -48.3298 -48.3298 -48.3298 -48.3298 -48.2893 -48.2893 -48.2893 -48.2893 -48.2892 -48.2892 -48.2892 -48.2892 -20.3816 -20.3816 -20.3815 -20.3815 -20.3751 -20.3751 -20.3750 -20.3750 -20.3366 -20.3366 -20.3363 -20.3363 -20.3355 -20.3355 -20.3352 -20.3352 -20.2115 -20.2115 -20.2113 -20.2113 -20.2006 -20.2006 -20.2004 -20.2004 -20.1926 -20.1926 -20.1924 -20.1924 -20.1913 -20.1913 -20.1910 -20.1910 -20.1623 -20.1623 -20.1613 -20.1613 -20.1610 -20.1610 -20.1599 -20.1599 -20.1535 -20.1535 -20.1530 -20.1530 -20.1525 -20.1525 -20.1520 -20.1520 -6.3094 -6.3094 -6.2498 -6.2498 -5.7177 -5.7177 -5.6057 -5.6057 -4.0497 -4.0497 -3.8317 -3.8317 -3.0972 -3.0972 -2.9842 -2.9842 0.3815 0.3815 0.5654 0.5654 0.9197 0.9197 1.0563 1.0563 1.2183 1.2183 1.3315 1.3315 1.6225 1.6225 1.9203 1.9203 2.3168 2.3168 2.4875 2.4875 2.7751 2.7751 3.0129 3.0129 3.2088 3.2088 3.3096 3.3096 3.6972 3.6972 3.9490 3.9490 5.0576 5.0576 5.1671 5.1671 5.4665 5.4665 5.8807 5.8807 6.0107 6.0107 6.1538 6.1538 6.5999 6.5999 6.8401 6.8401 7.0521 7.0521 7.3535 7.3535 7.4330 7.4330 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4662-0.4348 ( 29773 PWs) bands (ev): -48.3308 -48.3308 -48.3308 -48.3308 -48.3298 -48.3298 -48.3298 -48.3298 -48.2893 -48.2893 -48.2893 -48.2893 -48.2892 -48.2892 -48.2892 -48.2892 -20.3815 -20.3815 -20.3814 -20.3814 -20.3751 -20.3751 -20.3750 -20.3750 -20.3365 -20.3365 -20.3363 -20.3363 -20.3355 -20.3355 -20.3353 -20.3353 -20.2114 -20.2114 -20.2113 -20.2113 -20.2005 -20.2005 -20.2004 -20.2004 -20.1926 -20.1926 -20.1925 -20.1925 -20.1911 -20.1911 -20.1910 -20.1910 -20.1623 -20.1623 -20.1613 -20.1613 -20.1610 -20.1610 -20.1600 -20.1600 -20.1536 -20.1536 -20.1529 -20.1529 -20.1525 -20.1525 -20.1520 -20.1520 -6.2637 -6.2637 -6.2388 -6.2388 -5.6885 -5.6885 -5.6161 -5.6161 -4.0825 -4.0825 -3.9291 -3.9291 -3.1069 -3.1069 -3.0435 -3.0435 0.3997 0.3997 0.6825 0.6825 0.7570 0.7570 0.8740 0.8740 1.1210 1.1210 1.1979 1.1979 1.5953 1.5953 2.0442 2.0442 2.5762 2.5762 2.7809 2.7809 3.0088 3.0088 3.1006 3.1006 3.3544 3.3544 3.5338 3.5338 3.6287 3.6287 3.8816 3.8816 4.9409 4.9409 5.3283 5.3283 5.6284 5.6284 5.7635 5.7635 5.9653 5.9653 6.2763 6.2763 6.6088 6.6088 6.8998 6.8998 7.1292 7.1292 7.1999 7.1999 7.4187 7.4187 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.2773 ev ! total energy = -938.26641230 Ry Harris-Foulkes estimate = -938.26641231 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -699.42089320 Ry hartree contribution = 379.18784686 Ry xc contribution = -216.44015613 Ry ewald contribution = -401.59320983 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file NaSb.save init_run : 6.71s CPU 6.87s WALL ( 1 calls) electrons : 225.95s CPU 228.63s WALL ( 1 calls) Called by init_run: wfcinit : 6.09s CPU 6.19s WALL ( 1 calls) potinit : 0.09s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 197.31s CPU 198.86s WALL ( 11 calls) sum_band : 26.86s CPU 27.54s WALL ( 11 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.10s CPU 0.11s WALL ( 11 calls) newd : 1.59s CPU 2.04s WALL ( 11 calls) mix_rho : 0.12s CPU 0.11s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.74s CPU 0.69s WALL ( 437 calls) cegterg : 186.08s CPU 187.52s WALL ( 209 calls) Called by sum_band: sum_band:bec : 2.31s CPU 2.28s WALL ( 209 calls) addusdens : 0.82s CPU 1.25s WALL ( 11 calls) Called by *egterg: h_psi : 120.50s CPU 122.01s WALL ( 951 calls) s_psi : 19.03s CPU 18.98s WALL ( 951 calls) g_psi : 0.23s CPU 0.23s WALL ( 723 calls) cdiaghg : 25.27s CPU 25.33s WALL ( 913 calls) cegterg:over : 9.44s CPU 9.46s WALL ( 723 calls) cegterg:upda : 7.33s CPU 7.31s WALL ( 723 calls) cegterg:last : 2.80s CPU 2.83s WALL ( 209 calls) cdiaghg:chol : 1.18s CPU 1.20s WALL ( 913 calls) cdiaghg:inve : 0.90s CPU 0.93s WALL ( 913 calls) cdiaghg:para : 1.82s CPU 1.77s WALL ( 1826 calls) Called by h_psi: h_psi:vloc : 99.18s CPU 100.53s WALL ( 951 calls) h_psi:vnl : 20.84s CPU 20.97s WALL ( 951 calls) add_vuspsi : 10.24s CPU 10.38s WALL ( 951 calls) General routines calbec : 14.41s CPU 14.46s WALL ( 1160 calls) fft : 0.33s CPU 0.31s WALL ( 335 calls) ffts : 0.07s CPU 0.07s WALL ( 88 calls) fftw : 112.80s CPU 114.26s WALL ( 348672 calls) interpolate : 0.15s CPU 0.15s WALL ( 88 calls) Parallel routines fft_scatter : 54.09s CPU 54.66s WALL ( 349095 calls) PWSCF : 4m 5.17s CPU 4m12.34s WALL This run was terminated on: 7:55:59 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=