Program PWSCF v.5.1.1 starts on 31Oct2015 at 18:53:58 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 69 57 16 2551 1908 301 Max 70 58 17 2554 1934 306 Sum 3349 2767 809 122519 92247 14579 bravais-lattice index = 14 lattice parameter (alat) = 11.7341 a.u. unit-cell volume = 1243.7239 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.734069 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 PseudoPot. # 2 for Sb read from file: /home/autes/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 PseudoPot. # 3 for Na read from file: /home/autes/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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Sb 5.00 121.76000 Sb( 1.00) Na 9.00 22.98980 Na( 1.00) 2 Sym. Ops. (no inversion) found 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -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_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 s 2 -E -1 -s -2 Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2121320 0.1224745), wk = 0.0320000 k( 5) = ( 0.0000000 0.2121320 0.3674235), wk = 0.0320000 k( 6) = ( 0.0000000 0.2121320 0.6123724), wk = 0.0160000 k( 7) = ( 0.0000000 0.4242641 0.2449490), wk = 0.0320000 k( 8) = ( 0.0000000 0.4242641 0.4898979), wk = 0.0320000 k( 9) = ( 0.0000000 0.4242641 -0.0000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0707107 0.1224745), wk = 0.0320000 k( 11) = ( 0.2000000 0.0707107 0.3674235), wk = 0.0320000 k( 12) = ( 0.2000000 0.0707107 0.6123724), wk = 0.0160000 k( 13) = ( 0.2000000 0.2828427 0.2449490), wk = 0.0320000 k( 14) = ( 0.2000000 0.2828427 0.4898979), wk = 0.0320000 k( 15) = ( 0.2000000 0.2828427 -0.0000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4949747 0.3674235), wk = 0.0320000 k( 17) = ( 0.2000000 0.4949747 0.6123724), wk = 0.0160000 k( 18) = ( 0.2000000 0.4949747 -0.1224745), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3535534 -0.1224745), wk = 0.0320000 k( 20) = ( 0.2000000 -0.3535534 0.3674235), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3535534 -0.6123724), wk = 0.0160000 k( 22) = ( 0.2000000 -0.1414214 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1414214 0.2449490), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1414214 0.4898979), wk = 0.0320000 k( 25) = ( 0.4000000 0.1414214 0.2449490), wk = 0.0320000 k( 26) = ( 0.4000000 0.1414214 0.4898979), wk = 0.0320000 k( 27) = ( 0.4000000 0.1414214 -0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.3535534 0.3674235), wk = 0.0320000 k( 29) = ( 0.4000000 0.3535534 0.6123724), wk = 0.0160000 k( 30) = ( 0.4000000 0.3535534 -0.1224745), wk = 0.0320000 k( 31) = ( 0.4000000 0.5656854 0.4898979), wk = 0.0320000 k( 32) = ( 0.4000000 0.5656854 0.9797959), wk = 0.0320000 k( 33) = ( 0.4000000 0.5656854 -0.0000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.2828427 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2828427 0.2449490), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2828427 0.4898979), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0707107 0.1224745), wk = 0.0320000 k( 38) = ( 0.4000000 -0.0707107 0.3674235), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0707107 0.6123724), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0320000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0320000 k( 20) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0320000 k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0320000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0320000 k( 32) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0320000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 Dense grid: 122519 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 92247 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.50 Mb ( 484, 68) NL pseudopotentials 0.78 Mb ( 242, 212) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2551) G-vector shells 0.00 Mb ( 515) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.01 Mb ( 484, 272) Each subspace H/S matrix 1.13 Mb ( 272, 272) Each matrix 0.44 Mb ( 212, 2, 68) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 55.98041, renormalised to 56.00000 Starting wfc are 70 randomized atomic wfcs total cpu time spent up to now is 47.4 secs per-process dynamical memory: 70.5 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.05E-04, avg # of iterations = 1.8 total cpu time spent up to now is 99.3 secs total energy = -396.02815757 Ry Harris-Foulkes estimate = -396.19130089 Ry estimated scf accuracy < 0.43692836 Ry iteration # 2 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.80E-04, avg # of iterations = 2.0 total cpu time spent up to now is 125.7 secs total energy = -396.05601875 Ry Harris-Foulkes estimate = -396.07400811 Ry estimated scf accuracy < 0.06251263 Ry iteration # 3 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 6.4 total cpu time spent up to now is 157.1 secs total energy = -396.05993566 Ry Harris-Foulkes estimate = -396.06121850 Ry estimated scf accuracy < 0.01169582 Ry iteration # 4 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.09E-05, avg # of iterations = 2.4 total cpu time spent up to now is 181.8 secs total energy = -396.06078474 Ry Harris-Foulkes estimate = -396.06082197 Ry estimated scf accuracy < 0.00173330 Ry iteration # 5 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.10E-06, avg # of iterations = 3.9 total cpu time spent up to now is 211.4 secs total energy = -396.06094813 Ry Harris-Foulkes estimate = -396.06097373 Ry estimated scf accuracy < 0.00005819 Ry iteration # 6 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-07, avg # of iterations = 3.1 total cpu time spent up to now is 239.2 secs total energy = -396.06096385 Ry Harris-Foulkes estimate = -396.06096168 Ry estimated scf accuracy < 0.00001219 Ry iteration # 7 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.18E-08, avg # of iterations = 2.1 total cpu time spent up to now is 264.9 secs total energy = -396.06096638 Ry Harris-Foulkes estimate = -396.06096623 Ry estimated scf accuracy < 0.00000059 Ry iteration # 8 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 2.9 total cpu time spent up to now is 292.8 secs total energy = -396.06096675 Ry Harris-Foulkes estimate = -396.06096652 Ry estimated scf accuracy < 0.00000015 Ry iteration # 9 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.68E-10, avg # of iterations = 2.4 total cpu time spent up to now is 322.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11489 PWs) bands (ev): -47.3028 -47.3028 -47.3011 -47.3011 -47.3011 -47.3011 -19.3496 -19.3496 -19.3496 -19.3496 -19.3368 -19.3368 -19.1870 -19.1870 -19.1686 -19.1686 -19.1686 -19.1686 -19.1575 -19.1575 -19.1575 -19.1575 -19.1522 -19.1522 -9.9432 -9.9432 -7.7173 -7.7173 -7.6720 -7.6720 -7.6720 -7.6720 -3.6808 -3.6808 -0.7501 -0.7501 -0.5336 -0.5336 -0.5336 -0.5336 1.9063 1.9063 1.9371 1.9371 1.9371 1.9371 2.7703 2.7703 2.7703 2.7703 3.0030 3.0030 3.0982 3.0982 3.0982 3.0982 5.7285 5.7285 7.8820 7.8820 8.7436 8.7436 8.7436 8.7436 8.7914 8.7914 9.2173 9.2173 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 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 0.2449 ( 11515 PWs) bands (ev): -47.3027 -47.3027 -47.3013 -47.3013 -47.3012 -47.3012 -19.3496 -19.3494 -19.3487 -19.3484 -19.3379 -19.3379 -19.1854 -19.1854 -19.1696 -19.1694 -19.1681 -19.1679 -19.1587 -19.1587 -19.1576 -19.1576 -19.1529 -19.1529 -9.8775 -9.8775 -7.7951 -7.7919 -7.7355 -7.7318 -7.6854 -7.6852 -3.6789 -3.6788 -0.6825 -0.6810 -0.4402 -0.4370 -0.2032 -0.1945 1.7752 1.7893 1.8944 1.9069 2.1433 2.1497 2.4362 2.4512 2.5925 2.6071 2.9407 2.9548 3.0069 3.0217 3.1455 3.1469 6.1221 6.1224 7.7093 7.7146 8.2582 8.3189 8.6514 8.6575 8.8461 8.8863 9.1021 9.1210 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 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 0.4899 ( 11525 PWs) bands (ev): -47.3024 -47.3024 -47.3016 -47.3016 -47.3012 -47.3012 -19.3492 -19.3491 -19.3459 -19.3457 -19.3407 -19.3406 -19.1815 -19.1814 -19.1724 -19.1723 -19.1669 -19.1668 -19.1607 -19.1607 -19.1580 -19.1580 -19.1540 -19.1539 -9.7561 -9.7561 -7.9707 -7.9689 -7.8078 -7.8058 -7.6946 -7.6945 -3.6529 -3.6527 -0.6986 -0.6985 -0.1141 -0.1053 0.5079 0.5288 1.6182 1.6271 1.6470 1.6538 1.9617 1.9771 2.2514 2.2676 2.6296 2.6452 2.6893 2.6932 3.0679 3.0795 3.1389 3.1428 6.2100 6.2106 7.4166 7.4550 7.7239 7.7999 8.5973 8.6101 9.0635 9.0711 9.1891 9.2344 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 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 0.2121 0.1225 ( 11515 PWs) bands (ev): -47.3027 -47.3027 -47.3013 -47.3013 -47.3012 -47.3012 -19.3496 -19.3494 -19.3487 -19.3484 -19.3379 -19.3379 -19.1854 -19.1854 -19.1696 -19.1694 -19.1681 -19.1679 -19.1587 -19.1587 -19.1576 -19.1576 -19.1529 -19.1529 -9.8775 -9.8775 -7.7951 -7.7919 -7.7355 -7.7318 -7.6854 -7.6852 -3.6789 -3.6788 -0.6825 -0.6810 -0.4402 -0.4370 -0.2032 -0.1945 1.7752 1.7893 1.8944 1.9069 2.1433 2.1497 2.4362 2.4512 2.5925 2.6071 2.9407 2.9548 3.0069 3.0217 3.1455 3.1469 6.1221 6.1224 7.7093 7.7146 8.2582 8.3189 8.6514 8.6575 8.8461 8.8863 9.1021 9.1210 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 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 0.2121 0.3674 ( 11534 PWs) bands (ev): -47.3024 -47.3024 -47.3015 -47.3015 -47.3012 -47.3012 -19.3492 -19.3491 -19.3468 -19.3466 -19.3399 -19.3398 -19.1825 -19.1824 -19.1717 -19.1716 -19.1671 -19.1670 -19.1605 -19.1604 -19.1576 -19.1575 -19.1540 -19.1540 -9.7817 -9.7817 -7.9109 -7.9093 -7.7942 -7.7938 -7.7181 -7.7169 -3.6548 -3.6545 -0.5878 -0.5824 -0.3152 -0.3150 0.3225 0.3315 1.5978 1.6024 1.7635 1.7640 2.1437 2.1597 2.3005 2.3034 2.4955 2.5162 2.7668 2.7740 3.0674 3.0689 3.1661 3.1702 6.1811 6.1815 7.3852 7.4106 8.1757 8.1803 8.4088 8.4152 8.8304 8.8629 9.2082 9.2143 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 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 0.2121 0.6124 ( 11514 PWs) bands (ev): -47.3021 -47.3021 -47.3018 -47.3018 -47.3012 -47.3012 -19.3489 -19.3488 -19.3445 -19.3444 -19.3422 -19.3421 -19.1791 -19.1790 -19.1747 -19.1746 -19.1663 -19.1663 -19.1614 -19.1613 -19.1573 -19.1572 -19.1550 -19.1549 -9.7154 -9.7154 -7.9740 -7.9739 -7.8568 -7.8557 -7.7295 -7.7282 -3.6285 -3.6283 -0.5561 -0.5514 -0.0318 -0.0239 0.4193 0.4204 1.5600 1.5627 1.5885 1.5933 2.1264 2.1356 2.2910 2.3139 2.6074 2.6386 2.8138 2.8173 2.8417 2.8468 3.1486 3.1502 6.0573 6.0577 7.3373 7.3475 7.6899 7.7227 8.1473 8.1864 9.3948 9.3987 9.4345 9.4366 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 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 0.4243 0.2449 ( 11525 PWs) bands (ev): -47.3024 -47.3024 -47.3016 -47.3016 -47.3012 -47.3012 -19.3492 -19.3491 -19.3459 -19.3457 -19.3407 -19.3406 -19.1815 -19.1814 -19.1724 -19.1723 -19.1669 -19.1667 -19.1607 -19.1607 -19.1581 -19.1580 -19.1540 -19.1539 -9.7561 -9.7561 -7.9707 -7.9689 -7.8078 -7.8058 -7.6946 -7.6945 -3.6529 -3.6527 -0.6986 -0.6985 -0.1141 -0.1053 0.5079 0.5288 1.6182 1.6271 1.6470 1.6538 1.9617 1.9771 2.2514 2.2676 2.6296 2.6452 2.6893 2.6932 3.0679 3.0795 3.1389 3.1428 6.2100 6.2106 7.4166 7.4550 7.7239 7.7999 8.5973 8.6101 9.0635 9.0711 9.1891 9.2345 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 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 0.4243 0.4899 ( 11514 PWs) bands (ev): -47.3021 -47.3021 -47.3018 -47.3018 -47.3012 -47.3012 -19.3489 -19.3488 -19.3445 -19.3444 -19.3422 -19.3421 -19.1791 -19.1790 -19.1747 -19.1746 -19.1663 -19.1663 -19.1614 -19.1613 -19.1573 -19.1572 -19.1550 -19.1549 -9.7154 -9.7154 -7.9740 -7.9739 -7.8568 -7.8557 -7.7295 -7.7282 -3.6285 -3.6283 -0.5561 -0.5514 -0.0318 -0.0239 0.4193 0.4204 1.5600 1.5627 1.5885 1.5933 2.1264 2.1356 2.2910 2.3139 2.6074 2.6386 2.8138 2.8173 2.8417 2.8468 3.1486 3.1502 6.0573 6.0577 7.3373 7.3475 7.6899 7.7227 8.1473 8.1864 9.3947 9.3986 9.4345 9.4366 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 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 0.4243-0.0000 ( 11534 PWs) bands (ev): -47.3024 -47.3024 -47.3015 -47.3015 -47.3012 -47.3012 -19.3492 -19.3491 -19.3468 -19.3466 -19.3399 -19.3398 -19.1824 -19.1824 -19.1717 -19.1716 -19.1671 -19.1670 -19.1605 -19.1604 -19.1576 -19.1575 -19.1540 -19.1540 -9.7817 -9.7817 -7.9109 -7.9093 -7.7942 -7.7938 -7.7181 -7.7169 -3.6548 -3.6545 -0.5878 -0.5824 -0.3152 -0.3150 0.3226 0.3315 1.5978 1.6024 1.7635 1.7640 2.1437 2.1597 2.3005 2.3034 2.4955 2.5162 2.7668 2.7740 3.0674 3.0689 3.1661 3.1702 6.1811 6.1815 7.3853 7.4106 8.1757 8.1803 8.4088 8.4152 8.8304 8.8629 9.2082 9.2143 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 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 = 0.2000 0.0707 0.1225 ( 11515 PWs) bands (ev): -47.3027 -47.3027 -47.3013 -47.3013 -47.3012 -47.3012 -19.3496 -19.3494 -19.3487 -19.3484 -19.3379 -19.3379 -19.1854 -19.1854 -19.1696 -19.1694 -19.1681 -19.1679 -19.1587 -19.1587 -19.1576 -19.1576 -19.1529 -19.1529 -9.8775 -9.8775 -7.7951 -7.7919 -7.7355 -7.7318 -7.6854 -7.6852 -3.6789 -3.6788 -0.6825 -0.6810 -0.4402 -0.4370 -0.2032 -0.1945 1.7752 1.7893 1.8944 1.9069 2.1433 2.1497 2.4362 2.4512 2.5925 2.6071 2.9407 2.9548 3.0069 3.0217 3.1455 3.1469 6.1221 6.1224 7.7093 7.7146 8.2582 8.3189 8.6514 8.6575 8.8461 8.8863 9.1021 9.1210 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 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 = 0.2000 0.0707 0.3674 ( 11534 PWs) bands (ev): -47.3024 -47.3024 -47.3015 -47.3015 -47.3012 -47.3012 -19.3492 -19.3491 -19.3468 -19.3466 -19.3399 -19.3398 -19.1825 -19.1824 -19.1717 -19.1716 -19.1671 -19.1670 -19.1605 -19.1604 -19.1576 -19.1575 -19.1540 -19.1540 -9.7817 -9.7817 -7.9109 -7.9093 -7.7942 -7.7938 -7.7181 -7.7169 -3.6548 -3.6545 -0.5878 -0.5824 -0.3151 -0.3150 0.3225 0.3315 1.5978 1.6024 1.7635 1.7640 2.1437 2.1597 2.3005 2.3034 2.4955 2.5163 2.7668 2.7740 3.0674 3.0689 3.1661 3.1702 6.1811 6.1815 7.3852 7.4106 8.1757 8.1803 8.4088 8.4152 8.8304 8.8629 9.2082 9.2143 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 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 = 0.2000 0.0707 0.6124 ( 11514 PWs) bands (ev): -47.3021 -47.3021 -47.3018 -47.3018 -47.3012 -47.3012 -19.3489 -19.3488 -19.3445 -19.3444 -19.3422 -19.3421 -19.1791 -19.1790 -19.1747 -19.1746 -19.1663 -19.1663 -19.1614 -19.1613 -19.1573 -19.1572 -19.1550 -19.1549 -9.7154 -9.7154 -7.9740 -7.9739 -7.8568 -7.8557 -7.7295 -7.7282 -3.6285 -3.6283 -0.5561 -0.5514 -0.0318 -0.0239 0.4193 0.4204 1.5600 1.5627 1.5885 1.5933 2.1264 2.1356 2.2910 2.3139 2.6074 2.6386 2.8138 2.8173 2.8417 2.8468 3.1486 3.1502 6.0573 6.0577 7.3373 7.3475 7.6899 7.7227 8.1473 8.1864 9.3948 9.3986 9.4345 9.4366 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 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 = 0.2000 0.2828 0.2449 ( 11534 PWs) bands (ev): -47.3024 -47.3024 -47.3015 -47.3015 -47.3012 -47.3012 -19.3492 -19.3491 -19.3468 -19.3466 -19.3399 -19.3398 -19.1824 -19.1824 -19.1717 -19.1716 -19.1671 -19.1670 -19.1605 -19.1604 -19.1576 -19.1575 -19.1540 -19.1540 -9.7817 -9.7817 -7.9109 -7.9093 -7.7942 -7.7938 -7.7181 -7.7169 -3.6548 -3.6545 -0.5878 -0.5824 -0.3151 -0.3150 0.3225 0.3315 1.5978 1.6024 1.7635 1.7640 2.1437 2.1597 2.3005 2.3034 2.4955 2.5163 2.7668 2.7740 3.0674 3.0689 3.1661 3.1702 6.1811 6.1815 7.3852 7.4106 8.1757 8.1803 8.4088 8.4152 8.8304 8.8629 9.2082 9.2143 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 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 = 0.2000 0.2828 0.4899 ( 11494 PWs) bands (ev): -47.3020 -47.3020 -47.3015 -47.3015 -47.3015 -47.3015 -19.3463 -19.3463 -19.3463 -19.3460 -19.3425 -19.3425 -19.1776 -19.1776 -19.1714 -19.1714 -19.1710 -19.1708 -19.1598 -19.1598 -19.1581 -19.1581 -19.1560 -19.1560 -9.7276 -9.7276 -7.9325 -7.9325 -7.8172 -7.8172 -7.7909 -7.7909 -3.6031 -3.6031 -0.4511 -0.4511 -0.2908 -0.2898 0.2278 0.2278 1.9615 1.9615 2.0205 2.0232 2.0232 2.0353 2.4673 2.4673 2.4805 2.4805 2.5188 2.5260 2.9066 2.9066 2.9288 2.9376 6.0152 6.0152 7.2548 7.2548 7.7396 7.7396 7.8616 7.8663 9.5660 9.5663 9.6694 9.6696 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 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 = 0.2000 0.2828-0.0000 ( 11510 PWs) bands (ev): -47.3026 -47.3026 -47.3015 -47.3015 -47.3010 -47.3010 -19.3503 -19.3503 -19.3469 -19.3469 -19.3388 -19.3388 -19.1842 -19.1842 -19.1720 -19.1720 -19.1657 -19.1657 -19.1608 -19.1608 -19.1566 -19.1566 -19.1531 -19.1531 -9.8146 -9.8146 -7.8152 -7.8152 -7.7708 -7.7708 -7.7675 -7.7675 -3.6742 -3.6742 -0.4285 -0.4285 -0.2334 -0.2334 -0.1562 -0.1562 1.3637 1.3637 1.8588 1.8588 2.2817 2.2817 2.3086 2.3086 2.7024 2.7024 2.9199 2.9199 2.9601 2.9601 3.1916 3.1916 6.1942 6.1942 8.0171 8.0171 8.1160 8.1160 8.3583 8.3583 8.3998 8.3998 9.0045 9.0045 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 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 = 0.2000 0.4950 0.3674 ( 11514 PWs) bands (ev): -47.3021 -47.3021 -47.3018 -47.3018 -47.3012 -47.3012 -19.3489 -19.3488 -19.3445 -19.3444 -19.3422 -19.3421 -19.1791 -19.1790 -19.1747 -19.1746 -19.1663 -19.1663 -19.1614 -19.1613 -19.1573 -19.1572 -19.1550 -19.1549 -9.7154 -9.7154 -7.9740 -7.9739 -7.8568 -7.8557 -7.7295 -7.7282 -3.6285 -3.6283 -0.5561 -0.5514 -0.0318 -0.0239 0.4193 0.4204 1.5600 1.5627 1.5885 1.5933 2.1264 2.1356 2.2910 2.3139 2.6074 2.6386 2.8138 2.8173 2.8417 2.8468 3.1486 3.1502 6.0573 6.0577 7.3373 7.3475 7.6899 7.7227 8.1473 8.1864 9.3948 9.3986 9.4345 9.4366 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 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 = 0.2000 0.4950 0.6124 ( 11494 PWs) bands (ev): -47.3020 -47.3020 -47.3015 -47.3015 -47.3015 -47.3015 -19.3463 -19.3463 -19.3463 -19.3460 -19.3425 -19.3425 -19.1776 -19.1776 -19.1714 -19.1714 -19.1710 -19.1708 -19.1598 -19.1598 -19.1581 -19.1581 -19.1560 -19.1560 -9.7276 -9.7276 -7.9325 -7.9325 -7.8172 -7.8172 -7.7909 -7.7909 -3.6031 -3.6031 -0.4511 -0.4511 -0.2908 -0.2898 0.2278 0.2278 1.9615 1.9615 2.0205 2.0232 2.0232 2.0353 2.4673 2.4673 2.4805 2.4805 2.5188 2.5260 2.9066 2.9066 2.9288 2.9376 6.0152 6.0152 7.2548 7.2548 7.7396 7.7396 7.8616 7.8663 9.5660 9.5663 9.6694 9.6696 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 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 = 0.2000 0.4950-0.1225 ( 11488 PWs) bands (ev): -47.3023 -47.3023 -47.3019 -47.3019 -47.3009 -47.3009 -19.3505 -19.3505 -19.3446 -19.3444 -19.3410 -19.3409 -19.1814 -19.1813 -19.1756 -19.1756 -19.1634 -19.1633 -19.1627 -19.1626 -19.1561 -19.1560 -19.1538 -19.1538 -9.6985 -9.6984 -7.9604 -7.9585 -7.8608 -7.8574 -7.7782 -7.7751 -3.6447 -3.6444 -0.3371 -0.3244 0.0360 0.0554 0.4984 0.5168 1.1725 1.1750 1.2704 1.2723 2.1132 2.1209 2.2580 2.2799 2.5596 2.5815 2.9692 2.9963 3.0230 3.0497 3.3359 3.3384 6.1262 6.1273 7.4805 7.5865 7.7062 7.7646 8.1638 8.2601 9.0176 9.0304 9.2501 9.2689 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 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 = 0.2000-0.3536-0.1225 ( 11534 PWs) bands (ev): -47.3024 -47.3024 -47.3015 -47.3015 -47.3012 -47.3012 -19.3492 -19.3491 -19.3468 -19.3466 -19.3399 -19.3398 -19.1825 -19.1824 -19.1717 -19.1716 -19.1671 -19.1670 -19.1605 -19.1604 -19.1576 -19.1575 -19.1540 -19.1540 -9.7817 -9.7817 -7.9109 -7.9093 -7.7942 -7.7938 -7.7181 -7.7169 -3.6548 -3.6545 -0.5878 -0.5824 -0.3151 -0.3150 0.3226 0.3315 1.5978 1.6024 1.7635 1.7640 2.1437 2.1597 2.3005 2.3034 2.4955 2.5163 2.7668 2.7740 3.0674 3.0689 3.1661 3.1702 6.1811 6.1815 7.3853 7.4106 8.1757 8.1803 8.4088 8.4152 8.8304 8.8629 9.2082 9.2143 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 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 = 0.2000-0.3536 0.3674 ( 11488 PWs) bands (ev): -47.3023 -47.3023 -47.3019 -47.3019 -47.3009 -47.3009 -19.3505 -19.3505 -19.3446 -19.3444 -19.3410 -19.3409 -19.1814 -19.1813 -19.1756 -19.1756 -19.1634 -19.1633 -19.1627 -19.1626 -19.1561 -19.1560 -19.1538 -19.1538 -9.6985 -9.6984 -7.9604 -7.9585 -7.8608 -7.8574 -7.7782 -7.7751 -3.6447 -3.6444 -0.3371 -0.3244 0.0360 0.0554 0.4984 0.5168 1.1725 1.1750 1.2704 1.2723 2.1132 2.1209 2.2580 2.2799 2.5596 2.5815 2.9692 2.9963 3.0230 3.0497 3.3359 3.3384 6.1262 6.1273 7.4805 7.5865 7.7062 7.7646 8.1638 8.2601 9.0176 9.0304 9.2501 9.2689 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 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 = 0.2000-0.3536-0.6124 ( 11515 PWs) bands (ev): -47.3021 -47.3021 -47.3021 -47.3021 -47.3009 -47.3009 -19.3511 -19.3511 -19.3428 -19.3427 -19.3427 -19.3425 -19.1792 -19.1792 -19.1791 -19.1789 -19.1636 -19.1636 -19.1617 -19.1617 -19.1550 -19.1550 -19.1546 -19.1544 -9.6418 -9.6418 -7.9682 -7.9682 -7.9340 -7.9339 -7.8072 -7.8072 -3.6258 -3.6258 -0.1321 -0.1321 0.3468 0.3468 0.4716 0.4733 1.0654 1.0654 1.0910 1.0920 2.0531 2.0531 2.0924 2.1029 2.3966 2.3966 3.1665 3.1665 3.1908 3.2028 3.3963 3.3963 5.9836 5.9836 7.5013 7.5013 7.7444 7.7520 7.8004 7.8004 9.5441 9.5441 9.5526 9.5560 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 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 = 0.2000-0.1414 0.0000 ( 11515 PWs) bands (ev): -47.3027 -47.3027 -47.3013 -47.3013 -47.3012 -47.3012 -19.3496 -19.3494 -19.3487 -19.3484 -19.3379 -19.3379 -19.1854 -19.1854 -19.1696 -19.1694 -19.1681 -19.1679 -19.1587 -19.1587 -19.1576 -19.1576 -19.1529 -19.1529 -9.8775 -9.8775 -7.7951 -7.7919 -7.7355 -7.7318 -7.6854 -7.6852 -3.6789 -3.6788 -0.6825 -0.6810 -0.4402 -0.4370 -0.2032 -0.1945 1.7752 1.7893 1.8944 1.9069 2.1433 2.1497 2.4362 2.4512 2.5925 2.6071 2.9407 2.9548 3.0069 3.0217 3.1455 3.1469 6.1221 6.1224 7.7093 7.7146 8.2582 8.3189 8.6514 8.6575 8.8461 8.8863 9.1021 9.1210 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 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 = 0.2000-0.1414 0.2449 ( 11510 PWs) bands (ev): -47.3026 -47.3026 -47.3015 -47.3015 -47.3010 -47.3010 -19.3503 -19.3503 -19.3469 -19.3469 -19.3388 -19.3388 -19.1842 -19.1842 -19.1720 -19.1720 -19.1657 -19.1657 -19.1608 -19.1608 -19.1566 -19.1566 -19.1531 -19.1531 -9.8146 -9.8146 -7.8152 -7.8152 -7.7708 -7.7708 -7.7675 -7.7675 -3.6742 -3.6742 -0.4285 -0.4285 -0.2334 -0.2334 -0.1562 -0.1562 1.3637 1.3637 1.8588 1.8588 2.2817 2.2817 2.3086 2.3086 2.7024 2.7024 2.9199 2.9199 2.9601 2.9601 3.1916 3.1916 6.1942 6.1942 8.0171 8.0171 8.1160 8.1160 8.3582 8.3583 8.3998 8.3998 9.0045 9.0045 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 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 = 0.2000-0.1414 0.4899 ( 11488 PWs) bands (ev): -47.3023 -47.3023 -47.3019 -47.3019 -47.3009 -47.3009 -19.3505 -19.3505 -19.3446 -19.3444 -19.3410 -19.3409 -19.1814 -19.1813 -19.1756 -19.1756 -19.1634 -19.1633 -19.1627 -19.1626 -19.1561 -19.1560 -19.1538 -19.1538 -9.6985 -9.6984 -7.9604 -7.9585 -7.8608 -7.8574 -7.7782 -7.7751 -3.6447 -3.6444 -0.3371 -0.3244 0.0360 0.0554 0.4984 0.5168 1.1725 1.1750 1.2704 1.2723 2.1132 2.1209 2.2580 2.2799 2.5596 2.5815 2.9692 2.9963 3.0230 3.0497 3.3359 3.3384 6.1262 6.1273 7.4805 7.5865 7.7062 7.7646 8.1638 8.2601 9.0176 9.0304 9.2501 9.2689 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 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 = 0.4000 0.1414 0.2449 ( 11525 PWs) bands (ev): -47.3024 -47.3024 -47.3016 -47.3016 -47.3012 -47.3012 -19.3492 -19.3491 -19.3459 -19.3457 -19.3407 -19.3406 -19.1815 -19.1814 -19.1724 -19.1723 -19.1669 -19.1667 -19.1607 -19.1607 -19.1581 -19.1580 -19.1540 -19.1539 -9.7561 -9.7561 -7.9707 -7.9689 -7.8078 -7.8058 -7.6946 -7.6946 -3.6529 -3.6527 -0.6986 -0.6985 -0.1141 -0.1053 0.5079 0.5288 1.6182 1.6271 1.6470 1.6538 1.9617 1.9771 2.2514 2.2676 2.6296 2.6452 2.6893 2.6932 3.0679 3.0795 3.1389 3.1428 6.2100 6.2105 7.4166 7.4550 7.7239 7.7999 8.5973 8.6101 9.0635 9.0711 9.1891 9.2345 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 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 = 0.4000 0.1414 0.4899 ( 11514 PWs) bands (ev): -47.3021 -47.3021 -47.3018 -47.3018 -47.3012 -47.3012 -19.3489 -19.3488 -19.3445 -19.3444 -19.3422 -19.3421 -19.1791 -19.1790 -19.1747 -19.1746 -19.1663 -19.1663 -19.1614 -19.1613 -19.1573 -19.1572 -19.1550 -19.1549 -9.7154 -9.7154 -7.9740 -7.9739 -7.8568 -7.8557 -7.7295 -7.7282 -3.6285 -3.6283 -0.5561 -0.5514 -0.0318 -0.0239 0.4193 0.4204 1.5600 1.5627 1.5885 1.5933 2.1264 2.1356 2.2910 2.3139 2.6074 2.6386 2.8138 2.8173 2.8417 2.8468 3.1486 3.1502 6.0573 6.0577 7.3373 7.3475 7.6899 7.7227 8.1473 8.1864 9.3948 9.3986 9.4345 9.4366 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 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 = 0.4000 0.1414-0.0000 ( 11534 PWs) bands (ev): -47.3024 -47.3024 -47.3015 -47.3015 -47.3012 -47.3012 -19.3492 -19.3491 -19.3468 -19.3466 -19.3399 -19.3398 -19.1824 -19.1824 -19.1717 -19.1716 -19.1671 -19.1670 -19.1605 -19.1604 -19.1576 -19.1575 -19.1540 -19.1540 -9.7817 -9.7817 -7.9109 -7.9093 -7.7942 -7.7938 -7.7181 -7.7169 -3.6548 -3.6545 -0.5878 -0.5824 -0.3152 -0.3150 0.3226 0.3315 1.5978 1.6024 1.7635 1.7640 2.1437 2.1597 2.3005 2.3034 2.4955 2.5162 2.7668 2.7739 3.0674 3.0689 3.1661 3.1702 6.1811 6.1815 7.3853 7.4106 8.1757 8.1803 8.4088 8.4152 8.8304 8.8629 9.2082 9.2143 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 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 = 0.4000 0.3536 0.3674 ( 11514 PWs) bands (ev): -47.3021 -47.3021 -47.3018 -47.3018 -47.3012 -47.3012 -19.3489 -19.3488 -19.3445 -19.3444 -19.3422 -19.3421 -19.1791 -19.1790 -19.1747 -19.1746 -19.1663 -19.1663 -19.1614 -19.1613 -19.1573 -19.1572 -19.1550 -19.1549 -9.7154 -9.7154 -7.9740 -7.9739 -7.8568 -7.8557 -7.7295 -7.7282 -3.6285 -3.6283 -0.5561 -0.5514 -0.0318 -0.0239 0.4193 0.4204 1.5600 1.5627 1.5885 1.5933 2.1264 2.1356 2.2910 2.3139 2.6074 2.6386 2.8138 2.8173 2.8417 2.8468 3.1486 3.1502 6.0573 6.0577 7.3373 7.3475 7.6899 7.7227 8.1473 8.1864 9.3948 9.3986 9.4345 9.4366 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 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 = 0.4000 0.3536 0.6124 ( 11494 PWs) bands (ev): -47.3020 -47.3020 -47.3015 -47.3015 -47.3015 -47.3015 -19.3463 -19.3463 -19.3463 -19.3460 -19.3425 -19.3425 -19.1776 -19.1776 -19.1714 -19.1714 -19.1710 -19.1708 -19.1598 -19.1598 -19.1581 -19.1581 -19.1560 -19.1560 -9.7276 -9.7276 -7.9325 -7.9325 -7.8172 -7.8172 -7.7909 -7.7909 -3.6031 -3.6031 -0.4511 -0.4511 -0.2908 -0.2898 0.2278 0.2278 1.9615 1.9615 2.0205 2.0232 2.0232 2.0353 2.4673 2.4673 2.4805 2.4805 2.5188 2.5260 2.9066 2.9066 2.9288 2.9376 6.0152 6.0152 7.2548 7.2548 7.7396 7.7396 7.8616 7.8663 9.5660 9.5664 9.6694 9.6697 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 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 = 0.4000 0.3536-0.1225 ( 11488 PWs) bands (ev): -47.3023 -47.3023 -47.3019 -47.3019 -47.3009 -47.3009 -19.3505 -19.3505 -19.3446 -19.3444 -19.3410 -19.3409 -19.1814 -19.1813 -19.1756 -19.1756 -19.1634 -19.1633 -19.1627 -19.1626 -19.1561 -19.1560 -19.1538 -19.1538 -9.6985 -9.6984 -7.9604 -7.9585 -7.8608 -7.8574 -7.7782 -7.7751 -3.6447 -3.6444 -0.3371 -0.3244 0.0360 0.0554 0.4984 0.5168 1.1725 1.1750 1.2704 1.2723 2.1131 2.1209 2.2580 2.2799 2.5596 2.5815 2.9692 2.9963 3.0230 3.0497 3.3359 3.3384 6.1262 6.1273 7.4805 7.5865 7.7062 7.7646 8.1638 8.2601 9.0176 9.0304 9.2501 9.2689 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 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 = 0.4000 0.5657 0.4899 ( 11514 PWs) bands (ev): -47.3021 -47.3021 -47.3018 -47.3018 -47.3012 -47.3012 -19.3489 -19.3488 -19.3445 -19.3444 -19.3422 -19.3421 -19.1791 -19.1790 -19.1747 -19.1746 -19.1663 -19.1663 -19.1614 -19.1613 -19.1573 -19.1572 -19.1550 -19.1549 -9.7154 -9.7154 -7.9740 -7.9739 -7.8568 -7.8557 -7.7295 -7.7282 -3.6285 -3.6283 -0.5561 -0.5514 -0.0318 -0.0239 0.4193 0.4204 1.5600 1.5627 1.5885 1.5933 2.1264 2.1356 2.2910 2.3139 2.6074 2.6386 2.8138 2.8173 2.8417 2.8468 3.1486 3.1502 6.0573 6.0577 7.3373 7.3475 7.6899 7.7227 8.1473 8.1864 9.3948 9.3986 9.4345 9.4366 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 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 = 0.4000 0.5657 0.9798 ( 11515 PWs) bands (ev): -47.3021 -47.3021 -47.3021 -47.3021 -47.3009 -47.3009 -19.3511 -19.3511 -19.3428 -19.3427 -19.3427 -19.3425 -19.1792 -19.1792 -19.1791 -19.1789 -19.1636 -19.1636 -19.1617 -19.1617 -19.1550 -19.1550 -19.1546 -19.1544 -9.6418 -9.6418 -7.9681 -7.9681 -7.9340 -7.9339 -7.8072 -7.8072 -3.6258 -3.6258 -0.1321 -0.1321 0.3468 0.3468 0.4716 0.4733 1.0654 1.0654 1.0910 1.0920 2.0531 2.0531 2.0924 2.1029 2.3966 2.3966 3.1665 3.1665 3.1908 3.2028 3.3963 3.3963 5.9836 5.9836 7.5013 7.5013 7.7444 7.7520 7.8004 7.8004 9.5441 9.5441 9.5525 9.5559 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 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 = 0.4000 0.5657-0.0000 ( 11526 PWs) bands (ev): -47.3023 -47.3023 -47.3022 -47.3022 -47.3007 -47.3007 -19.3520 -19.3520 -19.3431 -19.3431 -19.3420 -19.3420 -19.1809 -19.1809 -19.1791 -19.1791 -19.1646 -19.1646 -19.1599 -19.1599 -19.1544 -19.1544 -19.1537 -19.1537 -9.5924 -9.5924 -7.9670 -7.9670 -7.9208 -7.9208 -7.9197 -7.9197 -3.6117 -3.6117 0.2705 0.2705 0.5016 0.5016 0.5652 0.5652 0.8299 0.8299 0.8768 0.8768 1.9502 1.9502 2.0099 2.0099 2.0186 2.0186 3.3871 3.3871 3.4206 3.4206 3.5149 3.5149 5.8886 5.8886 7.4671 7.4671 7.7214 7.7214 7.7445 7.7445 9.6151 9.6151 9.6617 9.6618 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 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 = 0.4000-0.2828 0.0000 ( 11525 PWs) bands (ev): -47.3024 -47.3024 -47.3016 -47.3016 -47.3012 -47.3012 -19.3492 -19.3491 -19.3459 -19.3457 -19.3407 -19.3406 -19.1815 -19.1814 -19.1724 -19.1723 -19.1669 -19.1668 -19.1607 -19.1607 -19.1580 -19.1580 -19.1540 -19.1539 -9.7561 -9.7561 -7.9707 -7.9689 -7.8078 -7.8058 -7.6946 -7.6946 -3.6529 -3.6527 -0.6986 -0.6985 -0.1141 -0.1053 0.5079 0.5288 1.6182 1.6271 1.6470 1.6538 1.9617 1.9771 2.2514 2.2676 2.6296 2.6452 2.6893 2.6932 3.0679 3.0795 3.1389 3.1428 6.2100 6.2105 7.4166 7.4550 7.7239 7.7999 8.5973 8.6101 9.0635 9.0711 9.1891 9.2345 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 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 = 0.4000-0.2828 0.2449 ( 11488 PWs) bands (ev): -47.3023 -47.3023 -47.3019 -47.3019 -47.3009 -47.3009 -19.3505 -19.3505 -19.3446 -19.3444 -19.3410 -19.3409 -19.1814 -19.1813 -19.1756 -19.1756 -19.1634 -19.1633 -19.1627 -19.1626 -19.1561 -19.1560 -19.1538 -19.1538 -9.6985 -9.6984 -7.9604 -7.9585 -7.8608 -7.8574 -7.7782 -7.7751 -3.6447 -3.6444 -0.3371 -0.3244 0.0360 0.0554 0.4984 0.5168 1.1725 1.1750 1.2704 1.2723 2.1131 2.1209 2.2580 2.2799 2.5596 2.5815 2.9692 2.9963 3.0230 3.0497 3.3359 3.3384 6.1262 6.1273 7.4805 7.5865 7.7062 7.7646 8.1638 8.2601 9.0176 9.0304 9.2501 9.2689 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 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 = 0.4000-0.2828 0.4899 ( 11526 PWs) bands (ev): -47.3023 -47.3023 -47.3022 -47.3022 -47.3007 -47.3007 -19.3520 -19.3520 -19.3431 -19.3431 -19.3420 -19.3420 -19.1809 -19.1809 -19.1791 -19.1791 -19.1646 -19.1646 -19.1599 -19.1599 -19.1544 -19.1544 -19.1537 -19.1537 -9.5924 -9.5924 -7.9670 -7.9670 -7.9208 -7.9208 -7.9197 -7.9197 -3.6117 -3.6117 0.2705 0.2705 0.5016 0.5016 0.5652 0.5652 0.8299 0.8299 0.8768 0.8768 1.9502 1.9502 2.0099 2.0099 2.0186 2.0186 3.3871 3.3871 3.4206 3.4206 3.5149 3.5149 5.8886 5.8886 7.4671 7.4671 7.7214 7.7214 7.7445 7.7445 9.6151 9.6151 9.6617 9.6618 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 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 = 0.4000-0.0707 0.1225 ( 11534 PWs) bands (ev): -47.3024 -47.3024 -47.3015 -47.3015 -47.3012 -47.3012 -19.3492 -19.3491 -19.3468 -19.3466 -19.3399 -19.3398 -19.1825 -19.1824 -19.1717 -19.1716 -19.1671 -19.1670 -19.1605 -19.1604 -19.1576 -19.1575 -19.1540 -19.1540 -9.7817 -9.7817 -7.9109 -7.9093 -7.7942 -7.7938 -7.7181 -7.7169 -3.6548 -3.6545 -0.5878 -0.5824 -0.3152 -0.3150 0.3226 0.3315 1.5978 1.6024 1.7635 1.7640 2.1437 2.1597 2.3005 2.3034 2.4955 2.5162 2.7668 2.7740 3.0674 3.0689 3.1661 3.1702 6.1811 6.1815 7.3853 7.4106 8.1757 8.1803 8.4088 8.4152 8.8304 8.8629 9.2082 9.2143 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 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 = 0.4000-0.0707 0.3674 ( 11488 PWs) bands (ev): -47.3023 -47.3023 -47.3019 -47.3019 -47.3009 -47.3009 -19.3505 -19.3505 -19.3446 -19.3444 -19.3410 -19.3409 -19.1814 -19.1813 -19.1756 -19.1756 -19.1634 -19.1633 -19.1627 -19.1626 -19.1561 -19.1560 -19.1538 -19.1538 -9.6985 -9.6984 -7.9604 -7.9585 -7.8608 -7.8574 -7.7782 -7.7751 -3.6447 -3.6444 -0.3371 -0.3244 0.0360 0.0554 0.4984 0.5168 1.1725 1.1750 1.2704 1.2723 2.1131 2.1209 2.2580 2.2799 2.5596 2.5815 2.9692 2.9963 3.0230 3.0497 3.3359 3.3384 6.1262 6.1273 7.4805 7.5865 7.7062 7.7646 8.1638 8.2601 9.0176 9.0304 9.2501 9.2689 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 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 = 0.4000-0.0707 0.6124 ( 11515 PWs) bands (ev): -47.3021 -47.3021 -47.3021 -47.3021 -47.3009 -47.3009 -19.3511 -19.3511 -19.3428 -19.3427 -19.3427 -19.3425 -19.1792 -19.1792 -19.1791 -19.1789 -19.1636 -19.1636 -19.1617 -19.1617 -19.1550 -19.1550 -19.1546 -19.1544 -9.6418 -9.6418 -7.9681 -7.9681 -7.9340 -7.9339 -7.8072 -7.8072 -3.6258 -3.6258 -0.1321 -0.1321 0.3468 0.3468 0.4716 0.4733 1.0654 1.0654 1.0910 1.0920 2.0531 2.0531 2.0924 2.1029 2.3966 2.3966 3.1665 3.1665 3.1908 3.2028 3.3963 3.3963 5.9836 5.9836 7.5013 7.5013 7.7444 7.7520 7.8004 7.8004 9.5441 9.5441 9.5525 9.5560 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 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 4.3506 ev ! total energy = -396.06096681 Ry Harris-Foulkes estimate = -396.06096680 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -248.26566425 Ry hartree contribution = 142.64806224 Ry xc contribution = -77.27144337 Ry ewald contribution = -213.17192143 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Na3SbS4.save init_run : 11.11s CPU 22.31s WALL ( 1 calls) electrons : 267.49s CPU 274.70s WALL ( 1 calls) Called by init_run: wfcinit : 7.29s CPU 8.64s WALL ( 1 calls) potinit : 0.22s CPU 1.79s WALL ( 1 calls) Called by electrons: c_bands : 227.21s CPU 232.22s WALL ( 10 calls) sum_band : 35.29s CPU 35.77s WALL ( 10 calls) v_of_rho : 0.24s CPU 1.21s WALL ( 10 calls) v_h : 0.03s CPU 0.03s WALL ( 10 calls) v_xc : 0.21s CPU 0.83s WALL ( 10 calls) newd : 4.97s CPU 5.14s WALL ( 10 calls) mix_rho : 0.31s CPU 1.30s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.65s CPU 0.81s WALL ( 819 calls) cegterg : 214.46s CPU 219.30s WALL ( 390 calls) Called by sum_band: sum_band:bec : 2.79s CPU 2.89s WALL ( 390 calls) addusdens : 1.87s CPU 1.89s WALL ( 10 calls) Called by *egterg: h_psi : 137.74s CPU 139.88s WALL ( 1619 calls) s_psi : 14.66s CPU 14.69s WALL ( 1619 calls) g_psi : 0.25s CPU 0.27s WALL ( 1190 calls) cdiaghg : 33.87s CPU 34.66s WALL ( 1541 calls) cegterg:over : 14.46s CPU 14.11s WALL ( 1190 calls) cegterg:upda : 4.49s CPU 4.87s WALL ( 1190 calls) cegterg:last : 2.34s CPU 2.50s WALL ( 390 calls) Called by h_psi: h_psi:vloc : 107.98s CPU 109.14s WALL ( 1619 calls) h_psi:vnl : 29.42s CPU 30.29s WALL ( 1619 calls) add_vuspsi : 11.82s CPU 12.34s WALL ( 1619 calls) General routines calbec : 24.24s CPU 24.52s WALL ( 2009 calls) fft : 0.57s CPU 1.47s WALL ( 304 calls) ffts : 0.08s CPU 0.27s WALL ( 80 calls) fftw : 121.05s CPU 121.88s WALL ( 318988 calls) interpolate : 0.18s CPU 0.37s WALL ( 80 calls) Parallel routines fft_scatter : 57.60s CPU 57.68s WALL ( 319372 calls) PWSCF : 4m54.14s CPU 5m43.97s WALL This run was terminated on: 18:59:42 31Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=