Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 20:36:26 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 file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 58 37 10 2830 1411 212 Max 60 38 11 2835 1432 217 Sum 4223 2681 755 203887 102405 15413 bravais-lattice index = 14 lattice parameter (alat) = 11.3101 a.u. unit-cell volume = 1382.9025 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 424.0000 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)= 11.310120 celldm(2)= 1.000000 celldm(3)= 0.975930 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.201809 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.201809 0.979425 0.000000 ) a(3) = ( 0.000000 0.000000 0.975930 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.206049 -0.000000 ) b(2) = ( 0.000000 1.021007 -0.000000 ) b(3) = ( 0.000000 0.000000 1.024663 ) 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 PseudoPot. # 3 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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) Au 11.00 196.96660 Au( 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= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2561658), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5123316), wk = 0.0156250 k( 4) = ( 0.0000000 0.2552519 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2552519 0.2561658), wk = 0.0312500 k( 6) = ( 0.0000000 0.2552519 -0.5123316), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5105037 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5105037 0.2561658), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5105037 -0.5123316), wk = 0.0156250 k( 10) = ( 0.2500000 0.0515122 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0515122 0.2561658), wk = 0.0312500 k( 12) = ( 0.2500000 0.0515122 -0.5123316), wk = 0.0312500 k( 13) = ( 0.2500000 0.3067641 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.3067641 0.2561658), wk = 0.0312500 k( 15) = ( 0.2500000 0.3067641 -0.5123316), wk = 0.0312500 k( 16) = ( 0.2500000 -0.4589915 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4589915 0.2561658), wk = 0.0312500 k( 18) = ( 0.2500000 -0.4589915 -0.5123316), wk = 0.0312500 k( 19) = ( 0.2500000 -0.2037396 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.2037396 0.2561658), wk = 0.0312500 k( 21) = ( 0.2500000 -0.2037396 -0.5123316), wk = 0.0312500 k( 22) = ( -0.5000000 -0.1030245 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.1030245 0.2561658), wk = 0.0312500 k( 24) = ( -0.5000000 -0.1030245 -0.5123316), wk = 0.0156250 k( 25) = ( -0.5000000 0.1522274 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.1522274 0.2561658), wk = 0.0312500 k( 27) = ( -0.5000000 0.1522274 -0.5123316), wk = 0.0312500 k( 28) = ( -0.5000000 -0.6135282 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.6135282 0.2561658), wk = 0.0312500 k( 30) = ( -0.5000000 -0.6135282 -0.5123316), wk = 0.0156250 k( 31) = ( 0.0000000 -0.2552519 0.2561658), wk = 0.0312500 k( 32) = ( -0.2500000 -0.0515122 0.2561658), wk = 0.0312500 k( 33) = ( -0.2500000 -0.3067641 0.2561658), wk = 0.0312500 k( 34) = ( -0.2500000 0.4589915 0.2561658), wk = 0.0312500 k( 35) = ( -0.2500000 0.2037396 0.2561658), wk = 0.0312500 k( 36) = ( 0.5000000 -0.1522274 0.2561658), wk = 0.0312500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 10) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 18) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 22) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 25) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 31) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 33) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 34) = ( -0.2500000 0.5000000 0.2500000), wk = 0.0312500 k( 35) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 36) = ( 0.5000000 -0.2500000 0.2500000), wk = 0.0312500 Dense grid: 203887 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 102405 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 364, 82) NL pseudopotentials 0.53 Mb ( 182, 192) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2831) G-vector shells 0.01 Mb ( 1404) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.82 Mb ( 364, 328) Each subspace H/S matrix 0.04 Mb ( 54, 54) Each matrix 0.48 Mb ( 192, 2, 82) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 67.97345, renormalised to 68.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 8.2 secs per-process dynamical memory: 71.7 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.27E-04, avg # of iterations = 3.2 total cpu time spent up to now is 33.6 secs total energy = -599.39519399 Ry Harris-Foulkes estimate = -599.64571966 Ry estimated scf accuracy < 0.34498585 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-04, avg # of iterations = 3.4 total cpu time spent up to now is 48.7 secs total energy = -599.42216607 Ry Harris-Foulkes estimate = -599.76117175 Ry estimated scf accuracy < 0.74420003 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-04, avg # of iterations = 2.5 total cpu time spent up to now is 61.1 secs total energy = -599.56437219 Ry Harris-Foulkes estimate = -599.56796188 Ry estimated scf accuracy < 0.00769556 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-05, avg # of iterations = 5.1 total cpu time spent up to now is 79.8 secs total energy = -599.56914421 Ry Harris-Foulkes estimate = -599.56961522 Ry estimated scf accuracy < 0.00119263 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-06, avg # of iterations = 2.2 total cpu time spent up to now is 91.6 secs total energy = -599.56928191 Ry Harris-Foulkes estimate = -599.56930455 Ry estimated scf accuracy < 0.00006572 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.66E-08, avg # of iterations = 4.0 total cpu time spent up to now is 106.5 secs total energy = -599.56930492 Ry Harris-Foulkes estimate = -599.56930533 Ry estimated scf accuracy < 0.00000206 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-09, avg # of iterations = 3.1 total cpu time spent up to now is 121.4 secs total energy = -599.56930576 Ry Harris-Foulkes estimate = -599.56930595 Ry estimated scf accuracy < 0.00000061 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.00E-10, avg # of iterations = 2.1 total cpu time spent up to now is 133.0 secs total energy = -599.56930585 Ry Harris-Foulkes estimate = -599.56930590 Ry estimated scf accuracy < 0.00000012 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-10, avg # of iterations = 2.7 total cpu time spent up to now is 145.7 secs total energy = -599.56930589 Ry Harris-Foulkes estimate = -599.56930589 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-11, avg # of iterations = 4.0 total cpu time spent up to now is 159.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12829 PWs) bands (ev): -46.7355 -46.7355 -46.7333 -46.7333 -46.7330 -46.7330 -46.7318 -46.7318 -18.7903 -18.7903 -18.7848 -18.7848 -18.7846 -18.7846 -18.7692 -18.7692 -18.6202 -18.6202 -18.6139 -18.6139 -18.6127 -18.6127 -18.6044 -18.6044 -18.5983 -18.5983 -18.5926 -18.5926 -18.5918 -18.5918 -18.5892 -18.5892 -4.3494 -4.3494 -2.8662 -2.8662 -0.3624 -0.3624 0.1432 0.1432 0.4012 0.4012 0.7711 0.7711 0.8355 0.8355 1.7516 1.7516 1.8641 1.8641 2.0286 2.0286 2.4896 2.4896 2.6044 2.6044 3.0222 3.0222 4.2697 4.2697 4.6413 4.6413 4.7613 4.7613 4.7836 4.7836 5.0192 5.0192 5.7125 5.7125 6.0628 6.0628 7.1669 7.1669 8.1085 8.1085 8.8080 8.8080 9.9590 9.9590 10.6308 10.6308 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 0.0093 0.0093 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 0.2562 ( 12819 PWs) bands (ev): -46.7351 -46.7351 -46.7336 -46.7336 -46.7328 -46.7328 -46.7320 -46.7320 -18.7897 -18.7897 -18.7857 -18.7857 -18.7824 -18.7824 -18.7715 -18.7715 -18.6201 -18.6201 -18.6148 -18.6148 -18.6112 -18.6112 -18.6026 -18.6026 -18.5987 -18.5987 -18.5946 -18.5946 -18.5914 -18.5914 -18.5895 -18.5895 -4.1606 -4.1606 -3.1248 -3.1248 -0.0536 -0.0536 0.3184 0.3184 0.5312 0.5312 0.8133 0.8133 1.0398 1.0398 1.7278 1.7278 1.7968 1.7968 2.0508 2.0508 2.2258 2.2258 2.4771 2.4771 2.7561 2.7561 3.3449 3.3449 4.0277 4.0277 4.2502 4.2502 4.6762 4.6762 4.9889 4.9889 6.4315 6.4315 7.2865 7.2865 8.0230 8.0230 8.8545 8.8545 9.0340 9.0340 9.2092 9.2092 9.7344 9.7344 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 0.0000 0.0000 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 0.0000-0.5123 ( 12792 PWs) bands (ev): -46.7343 -46.7343 -46.7343 -46.7343 -46.7324 -46.7324 -46.7324 -46.7324 -18.7879 -18.7879 -18.7879 -18.7879 -18.7768 -18.7768 -18.7768 -18.7768 -18.6185 -18.6185 -18.6185 -18.6185 -18.6041 -18.6041 -18.6041 -18.6041 -18.5988 -18.5988 -18.5988 -18.5988 -18.5898 -18.5898 -18.5898 -18.5898 -3.6749 -3.6749 -3.6749 -3.6749 0.4566 0.4566 0.4567 0.4567 0.7925 0.7925 0.7926 0.7926 1.5461 1.5461 1.5462 1.5462 1.8125 1.8125 1.8126 1.8126 2.0926 2.0926 2.0926 2.0926 2.4515 2.4515 2.4516 2.4516 3.8186 3.8186 3.8186 3.8186 4.9020 4.9020 4.9020 4.9020 7.4761 7.4761 7.4761 7.4761 8.9666 8.9666 8.9666 8.9666 9.3690 9.3690 9.3690 9.3690 9.4772 9.4772 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 0.0000 0.0000 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 0.2553-0.0000 ( 12833 PWs) bands (ev): -46.7352 -46.7352 -46.7338 -46.7338 -46.7326 -46.7326 -46.7319 -46.7319 -18.7901 -18.7901 -18.7871 -18.7871 -18.7809 -18.7809 -18.7710 -18.7710 -18.6196 -18.6196 -18.6162 -18.6162 -18.6096 -18.6096 -18.6054 -18.6054 -18.5974 -18.5974 -18.5931 -18.5931 -18.5918 -18.5918 -18.5900 -18.5900 -4.2317 -4.2317 -3.0666 -3.0666 -0.2855 -0.2855 0.2105 0.2105 0.4245 0.4245 0.7932 0.7932 0.9470 0.9470 1.7551 1.7551 1.8964 1.8964 2.0423 2.0423 2.5072 2.5072 2.5986 2.5986 3.0176 3.0176 3.7584 3.7584 4.0052 4.0052 4.2286 4.2286 4.6552 4.6552 5.2918 5.2918 5.9994 5.9994 6.8718 6.8718 8.2414 8.2414 8.4970 8.4970 9.0819 9.0819 9.3399 9.3399 9.6966 9.6966 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 0.0000 0.0000 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 0.2553 0.2562 ( 12804 PWs) bands (ev): -46.7349 -46.7349 -46.7339 -46.7339 -46.7326 -46.7326 -46.7320 -46.7320 -18.7893 -18.7893 -18.7863 -18.7863 -18.7809 -18.7809 -18.7730 -18.7730 -18.6196 -18.6196 -18.6151 -18.6151 -18.6102 -18.6102 -18.6036 -18.6036 -18.5981 -18.5981 -18.5953 -18.5953 -18.5915 -18.5915 -18.5892 -18.5892 -4.0596 -4.0596 -3.2277 -3.2277 -0.0158 -0.0158 0.3362 0.3362 0.5277 0.5277 0.8159 0.8159 1.0597 1.0597 1.6482 1.6482 1.8063 1.8063 2.0484 2.0484 2.1898 2.1898 2.4522 2.4522 2.7235 2.7235 3.1289 3.1289 3.9026 3.9026 4.3974 4.3974 4.6796 4.6796 5.0444 5.0444 6.7867 6.7867 7.3542 7.3542 7.8567 7.8567 8.3336 8.3336 9.1844 9.1844 9.4306 9.4306 9.7249 9.7249 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 0.0000 0.0000 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 0.2553-0.5123 ( 12804 PWs) bands (ev): -46.7343 -46.7343 -46.7343 -46.7343 -46.7324 -46.7324 -46.7324 -46.7324 -18.7875 -18.7875 -18.7872 -18.7872 -18.7778 -18.7778 -18.7774 -18.7774 -18.6182 -18.6182 -18.6174 -18.6174 -18.6053 -18.6053 -18.6051 -18.6051 -18.5998 -18.5998 -18.5970 -18.5970 -18.5908 -18.5908 -18.5891 -18.5891 -3.6409 -3.6409 -3.6400 -3.6400 0.4394 0.4394 0.4492 0.4492 0.7875 0.7875 0.7904 0.7904 1.2826 1.2826 1.2894 1.2894 1.8286 1.8286 1.8754 1.8754 2.0395 2.0395 2.0966 2.0966 2.4353 2.4353 2.4421 2.4421 4.3198 4.3198 4.3249 4.3249 4.7602 4.7602 4.8427 4.8427 7.1664 7.1664 7.3181 7.3181 8.1568 8.1568 8.2621 8.2621 9.1829 9.1829 9.2640 9.2640 10.5067 10.5081 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 0.0000 0.0000 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 = 0.0000-0.5105 0.0000 ( 12812 PWs) bands (ev): -46.7348 -46.7348 -46.7344 -46.7344 -46.7323 -46.7323 -46.7320 -46.7320 -18.7899 -18.7899 -18.7880 -18.7880 -18.7772 -18.7772 -18.7741 -18.7741 -18.6182 -18.6182 -18.6182 -18.6182 -18.6071 -18.6071 -18.6070 -18.6070 -18.5956 -18.5956 -18.5950 -18.5950 -18.5912 -18.5912 -18.5908 -18.5908 -4.0663 -4.0663 -3.3053 -3.3053 -0.2371 -0.2371 0.2723 0.2723 0.4444 0.4444 0.8057 0.8057 1.1262 1.1262 1.7490 1.7490 2.0111 2.0111 2.0896 2.0896 2.5631 2.5631 2.6418 2.6418 2.9950 2.9950 3.0324 3.0324 3.6348 3.6348 3.8829 3.8829 4.6292 4.6292 5.4415 5.4415 6.3534 6.3534 7.4326 7.4326 8.6332 8.6332 8.8719 8.8719 9.2904 9.2904 9.8197 9.8197 10.1750 10.2005 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 0.0000 0.0000 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 = 0.0000-0.5105 0.2562 ( 12830 PWs) bands (ev): -46.7346 -46.7346 -46.7343 -46.7343 -46.7325 -46.7325 -46.7322 -46.7322 -18.7889 -18.7889 -18.7871 -18.7871 -18.7782 -18.7782 -18.7757 -18.7757 -18.6191 -18.6191 -18.6154 -18.6154 -18.6095 -18.6095 -18.6044 -18.6044 -18.5974 -18.5974 -18.5965 -18.5965 -18.5917 -18.5917 -18.5890 -18.5890 -3.9205 -3.9205 -3.3699 -3.3699 0.0266 0.0266 0.3774 0.3774 0.5108 0.5108 0.8228 0.8228 1.0874 1.0874 1.5182 1.5182 1.8010 1.8010 2.0410 2.0410 2.1726 2.1726 2.4345 2.4345 2.6637 2.6637 2.9620 2.9620 4.0999 4.0999 4.4418 4.4418 4.6197 4.6197 4.8923 4.8923 6.9852 6.9852 7.5980 7.5980 7.8620 7.8620 8.2784 8.2784 8.4345 8.4345 9.8415 9.8415 10.1672 10.1672 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 0.0000 0.0000 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 = 0.0000-0.5105-0.5123 ( 12796 PWs) bands (ev): -46.7342 -46.7342 -46.7342 -46.7342 -46.7325 -46.7325 -46.7325 -46.7325 -18.7867 -18.7867 -18.7867 -18.7867 -18.7784 -18.7784 -18.7784 -18.7784 -18.6170 -18.6170 -18.6170 -18.6170 -18.6063 -18.6063 -18.6063 -18.6063 -18.5982 -18.5982 -18.5982 -18.5982 -18.5897 -18.5897 -18.5897 -18.5897 -3.6049 -3.6049 -3.6049 -3.6049 0.4266 0.4266 0.4266 0.4266 0.7800 0.7800 0.7801 0.7801 1.0926 1.0926 1.0926 1.0926 1.8545 1.8545 1.8545 1.8545 2.0676 2.0676 2.0677 2.0677 2.4337 2.4337 2.4337 2.4337 4.5385 4.5385 4.5385 4.5385 5.2283 5.2283 5.2283 5.2283 6.6094 6.6094 6.6095 6.6095 7.4681 7.4681 7.4681 7.4681 10.4942 10.4942 10.4942 10.4943 11.0384 11.0385 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0515-0.0000 ( 12833 PWs) bands (ev): -46.7352 -46.7352 -46.7338 -46.7338 -46.7326 -46.7326 -46.7319 -46.7319 -18.7901 -18.7901 -18.7871 -18.7871 -18.7809 -18.7809 -18.7710 -18.7710 -18.6196 -18.6196 -18.6162 -18.6162 -18.6096 -18.6096 -18.6054 -18.6054 -18.5974 -18.5974 -18.5931 -18.5931 -18.5918 -18.5918 -18.5900 -18.5900 -4.2317 -4.2317 -3.0666 -3.0666 -0.2855 -0.2855 0.2105 0.2105 0.4245 0.4245 0.7932 0.7932 0.9470 0.9470 1.7551 1.7551 1.8964 1.8964 2.0423 2.0423 2.5072 2.5072 2.5986 2.5986 3.0176 3.0176 3.7584 3.7584 4.0052 4.0052 4.2286 4.2286 4.6552 4.6552 5.2918 5.2918 5.9994 5.9994 6.8718 6.8718 8.2414 8.2414 8.4970 8.4970 9.0819 9.0819 9.3399 9.3399 9.6966 9.6966 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0515 0.2562 ( 12804 PWs) bands (ev): -46.7349 -46.7349 -46.7339 -46.7339 -46.7326 -46.7326 -46.7320 -46.7320 -18.7893 -18.7893 -18.7863 -18.7863 -18.7809 -18.7809 -18.7730 -18.7730 -18.6196 -18.6196 -18.6151 -18.6151 -18.6102 -18.6102 -18.6036 -18.6036 -18.5981 -18.5981 -18.5953 -18.5953 -18.5915 -18.5915 -18.5892 -18.5892 -4.0596 -4.0596 -3.2277 -3.2277 -0.0158 -0.0158 0.3362 0.3362 0.5277 0.5277 0.8159 0.8159 1.0597 1.0597 1.6482 1.6482 1.8063 1.8063 2.0484 2.0484 2.1898 2.1898 2.4522 2.4522 2.7235 2.7235 3.1289 3.1289 3.9026 3.9026 4.3974 4.3974 4.6796 4.6796 5.0444 5.0444 6.7867 6.7867 7.3542 7.3542 7.8567 7.8567 8.3336 8.3336 9.1844 9.1844 9.4306 9.4306 9.7249 9.7249 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0515-0.5123 ( 12804 PWs) bands (ev): -46.7343 -46.7343 -46.7343 -46.7343 -46.7324 -46.7324 -46.7324 -46.7324 -18.7875 -18.7875 -18.7872 -18.7872 -18.7778 -18.7778 -18.7774 -18.7774 -18.6182 -18.6182 -18.6174 -18.6174 -18.6053 -18.6053 -18.6051 -18.6051 -18.5998 -18.5998 -18.5970 -18.5970 -18.5908 -18.5908 -18.5891 -18.5891 -3.6409 -3.6409 -3.6400 -3.6400 0.4394 0.4394 0.4492 0.4492 0.7875 0.7875 0.7904 0.7904 1.2826 1.2826 1.2894 1.2894 1.8286 1.8286 1.8754 1.8754 2.0395 2.0395 2.0966 2.0966 2.4353 2.4353 2.4421 2.4421 4.3198 4.3198 4.3249 4.3249 4.7602 4.7602 4.8427 4.8427 7.1664 7.1664 7.3181 7.3181 8.1568 8.1568 8.2621 8.2621 9.1829 9.1829 9.2640 9.2640 10.5076 10.5091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3068-0.0000 ( 12771 PWs) bands (ev): -46.7351 -46.7351 -46.7334 -46.7334 -46.7333 -46.7333 -46.7316 -46.7316 -18.7913 -18.7913 -18.7839 -18.7839 -18.7816 -18.7816 -18.7722 -18.7722 -18.6208 -18.6208 -18.6138 -18.6138 -18.6106 -18.6106 -18.6048 -18.6048 -18.5968 -18.5968 -18.5947 -18.5947 -18.5916 -18.5916 -18.5897 -18.5897 -4.0722 -4.0722 -3.2969 -3.2969 -0.2367 -0.2367 0.2828 0.2828 0.4439 0.4439 0.8082 0.8082 1.1248 1.1248 1.7710 1.7710 2.0102 2.0102 2.0399 2.0399 2.5508 2.5508 2.6488 2.6488 2.9938 2.9938 3.1893 3.1893 3.3674 3.3674 3.7537 3.7537 4.9781 4.9781 5.4928 5.4928 6.3133 6.3133 7.9052 7.9052 8.2637 8.2637 8.5078 8.5078 8.8558 8.8558 9.3522 9.3522 10.0429 10.0429 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3068 0.2562 ( 12791 PWs) bands (ev): -46.7349 -46.7349 -46.7336 -46.7336 -46.7331 -46.7331 -46.7319 -46.7319 -18.7900 -18.7900 -18.7836 -18.7836 -18.7820 -18.7820 -18.7741 -18.7741 -18.6199 -18.6199 -18.6140 -18.6140 -18.6101 -18.6101 -18.6038 -18.6038 -18.5988 -18.5988 -18.5959 -18.5959 -18.5912 -18.5912 -18.5889 -18.5889 -3.9254 -3.9254 -3.3647 -3.3647 0.0267 0.0267 0.3819 0.3819 0.5148 0.5148 0.8176 0.8176 1.0989 1.0989 1.5528 1.5528 1.7864 1.7864 2.0272 2.0272 2.1671 2.1671 2.4591 2.4591 2.6840 2.6840 2.9880 2.9880 3.7132 3.7132 4.4294 4.4294 4.7458 4.7458 4.9545 4.9545 7.5426 7.5426 7.7900 7.7900 8.0456 8.0456 8.1705 8.1705 8.2253 8.2253 9.1066 9.1066 10.1457 10.1457 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3068-0.5123 ( 12812 PWs) bands (ev): -46.7342 -46.7342 -46.7342 -46.7342 -46.7325 -46.7325 -46.7325 -46.7325 -18.7868 -18.7868 -18.7868 -18.7868 -18.7783 -18.7783 -18.7783 -18.7783 -18.6171 -18.6171 -18.6171 -18.6171 -18.6063 -18.6063 -18.6063 -18.6063 -18.5983 -18.5983 -18.5983 -18.5983 -18.5897 -18.5897 -18.5897 -18.5897 -3.6059 -3.6059 -3.6058 -3.6058 0.4253 0.4253 0.4254 0.4254 0.7792 0.7792 0.7793 0.7793 1.1161 1.1161 1.1162 1.1162 1.8709 1.8709 1.8709 1.8709 2.0625 2.0625 2.0625 2.0625 2.4442 2.4442 2.4443 2.4443 4.2917 4.2917 4.2917 4.2917 5.1766 5.1766 5.1766 5.1766 7.0200 7.0200 7.0200 7.0200 7.8793 7.8793 7.8794 7.8794 9.5293 9.5293 9.5294 9.5294 11.0528 11.0528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4590 0.0000 ( 12800 PWs) bands (ev): -46.7347 -46.7347 -46.7342 -46.7342 -46.7329 -46.7329 -46.7317 -46.7317 -18.7912 -18.7912 -18.7853 -18.7853 -18.7777 -18.7777 -18.7753 -18.7753 -18.6211 -18.6211 -18.6140 -18.6140 -18.6084 -18.6084 -18.6049 -18.6049 -18.6001 -18.6001 -18.5939 -18.5939 -18.5914 -18.5914 -18.5891 -18.5891 -4.1288 -4.1288 -3.1272 -3.1272 -0.3030 -0.3030 0.2531 0.2531 0.4390 0.4390 0.8288 0.8288 0.9888 0.9888 1.6870 1.6870 1.8962 1.8962 2.0914 2.0914 2.4920 2.4920 2.5832 2.5832 2.8549 2.8549 3.0771 3.0771 3.8617 3.8617 4.0092 4.0092 5.0752 5.0752 5.3785 5.3785 6.2104 6.2104 7.8682 7.8682 8.0114 8.0114 8.1051 8.1051 8.4017 8.4017 9.6378 9.6378 9.7799 9.7799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4590 0.2562 ( 12798 PWs) bands (ev): -46.7346 -46.7346 -46.7341 -46.7341 -46.7329 -46.7329 -46.7319 -46.7319 -18.7897 -18.7897 -18.7850 -18.7850 -18.7788 -18.7788 -18.7766 -18.7766 -18.6198 -18.6198 -18.6139 -18.6139 -18.6095 -18.6095 -18.6039 -18.6039 -18.6007 -18.6007 -18.5949 -18.5949 -18.5910 -18.5910 -18.5889 -18.5889 -3.9699 -3.9699 -3.2517 -3.2517 -0.0274 -0.0274 0.3814 0.3814 0.5297 0.5297 0.8369 0.8369 1.0568 1.0568 1.5947 1.5947 1.8391 1.8391 2.0552 2.0552 2.1899 2.1899 2.4226 2.4226 2.6536 2.6536 3.0355 3.0355 3.4763 3.4763 3.8829 3.8829 4.7947 4.7947 5.0284 5.0284 7.1022 7.1022 7.4904 7.4904 8.0608 8.0608 8.3818 8.3818 9.7434 9.7434 10.0383 10.0383 10.2509 10.2509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4590-0.5123 ( 12808 PWs) bands (ev): -46.7342 -46.7342 -46.7342 -46.7342 -46.7325 -46.7325 -46.7325 -46.7325 -18.7865 -18.7865 -18.7861 -18.7861 -18.7792 -18.7792 -18.7788 -18.7788 -18.6177 -18.6177 -18.6153 -18.6153 -18.6090 -18.6090 -18.6047 -18.6047 -18.5991 -18.5991 -18.5976 -18.5976 -18.5897 -18.5897 -18.5893 -18.5893 -3.5961 -3.5961 -3.5951 -3.5951 0.4622 0.4622 0.4665 0.4665 0.7849 0.7849 0.7906 0.7906 1.2249 1.2249 1.2467 1.2467 1.8130 1.8130 1.8693 1.8693 2.0254 2.0254 2.1435 2.1435 2.4289 2.4289 2.4434 2.4434 3.9808 3.9808 4.0389 4.0389 4.3999 4.3999 4.4006 4.4006 7.6419 7.6419 7.8031 7.8031 8.2963 8.2963 8.4284 8.4284 10.3982 10.3982 10.4122 10.4122 10.8829 10.8831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2037-0.0000 ( 12841 PWs) bands (ev): -46.7349 -46.7349 -46.7343 -46.7343 -46.7323 -46.7323 -46.7320 -46.7320 -18.7899 -18.7899 -18.7877 -18.7877 -18.7789 -18.7789 -18.7729 -18.7729 -18.6202 -18.6202 -18.6158 -18.6158 -18.6068 -18.6068 -18.6062 -18.6062 -18.6008 -18.6008 -18.5919 -18.5919 -18.5919 -18.5919 -18.5896 -18.5896 -4.2643 -4.2643 -2.9086 -2.9086 -0.3799 -0.3799 0.1810 0.1810 0.4157 0.4157 0.8052 0.8052 0.8502 0.8502 1.6893 1.6893 1.8200 1.8200 2.0764 2.0764 2.4822 2.4822 2.5694 2.5694 2.9963 2.9963 3.3968 3.3968 4.4437 4.4437 4.6000 4.6000 4.8319 4.8319 5.0215 5.0215 6.2304 6.2304 6.9780 6.9780 7.5449 7.5449 7.7347 7.7347 8.7324 8.7324 9.5666 9.5666 9.6990 9.6990 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2037 0.2562 ( 12824 PWs) bands (ev): -46.7347 -46.7347 -46.7342 -46.7342 -46.7324 -46.7324 -46.7322 -46.7322 -18.7885 -18.7885 -18.7874 -18.7874 -18.7794 -18.7794 -18.7745 -18.7745 -18.6197 -18.6197 -18.6149 -18.6149 -18.6097 -18.6097 -18.6037 -18.6037 -18.6002 -18.6002 -18.5944 -18.5944 -18.5909 -18.5909 -18.5895 -18.5895 -4.0849 -4.0849 -3.1332 -3.1332 -0.0645 -0.0645 0.3509 0.3509 0.5336 0.5336 0.8323 0.8323 1.0346 1.0346 1.6403 1.6403 1.8156 1.8156 2.0868 2.0868 2.2158 2.2158 2.4242 2.4242 2.7134 2.7134 3.3031 3.3031 3.6564 3.6564 4.0036 4.0036 4.2305 4.2305 5.1503 5.1503 7.1458 7.1458 7.3812 7.3812 8.1469 8.1469 8.5960 8.5960 8.7556 8.7556 9.2854 9.2854 10.2980 10.2980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2037-0.5123 ( 12768 PWs) bands (ev): -46.7342 -46.7342 -46.7342 -46.7342 -46.7325 -46.7325 -46.7325 -46.7325 -18.7873 -18.7873 -18.7865 -18.7865 -18.7785 -18.7785 -18.7778 -18.7778 -18.6187 -18.6187 -18.6158 -18.6158 -18.6079 -18.6079 -18.6038 -18.6038 -18.5987 -18.5987 -18.5978 -18.5978 -18.5908 -18.5908 -18.5887 -18.5887 -3.6314 -3.6314 -3.6296 -3.6296 0.4662 0.4662 0.4824 0.4824 0.7934 0.7934 0.7984 0.7984 1.4860 1.4860 1.5182 1.5182 1.7170 1.7170 1.8561 1.8561 2.0123 2.0123 2.1730 2.1730 2.4283 2.4283 2.4350 2.4350 3.6094 3.6094 3.6239 3.6239 4.5498 4.5498 4.6408 4.6408 7.5126 7.5126 7.6366 7.6366 8.9768 8.9768 9.1315 9.1315 9.3936 9.3936 9.5558 9.5558 10.9747 10.9748 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1030 0.0000 ( 12812 PWs) bands (ev): -46.7348 -46.7348 -46.7344 -46.7344 -46.7323 -46.7323 -46.7320 -46.7320 -18.7899 -18.7899 -18.7880 -18.7880 -18.7772 -18.7772 -18.7741 -18.7741 -18.6182 -18.6182 -18.6182 -18.6182 -18.6071 -18.6071 -18.6070 -18.6070 -18.5956 -18.5956 -18.5950 -18.5950 -18.5912 -18.5912 -18.5908 -18.5908 -4.0663 -4.0663 -3.3053 -3.3053 -0.2371 -0.2371 0.2723 0.2723 0.4444 0.4444 0.8057 0.8057 1.1262 1.1262 1.7490 1.7490 2.0111 2.0111 2.0896 2.0896 2.5631 2.5631 2.6418 2.6418 2.9950 2.9950 3.0324 3.0324 3.6348 3.6348 3.8829 3.8829 4.6292 4.6292 5.4415 5.4415 6.3534 6.3534 7.4326 7.4326 8.6332 8.6332 8.8719 8.8719 9.2904 9.2904 9.8197 9.8197 10.2001 10.2006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1030 0.2562 ( 12830 PWs) bands (ev): -46.7346 -46.7346 -46.7343 -46.7343 -46.7325 -46.7325 -46.7322 -46.7322 -18.7889 -18.7889 -18.7871 -18.7871 -18.7782 -18.7782 -18.7757 -18.7757 -18.6191 -18.6191 -18.6154 -18.6154 -18.6095 -18.6095 -18.6044 -18.6044 -18.5974 -18.5974 -18.5965 -18.5965 -18.5917 -18.5917 -18.5890 -18.5890 -3.9205 -3.9205 -3.3699 -3.3699 0.0266 0.0266 0.3774 0.3774 0.5108 0.5108 0.8228 0.8228 1.0874 1.0874 1.5182 1.5182 1.8010 1.8010 2.0410 2.0410 2.1726 2.1726 2.4345 2.4345 2.6637 2.6637 2.9620 2.9620 4.0999 4.0999 4.4418 4.4418 4.6197 4.6197 4.8923 4.8923 6.9852 6.9852 7.5980 7.5980 7.8620 7.8620 8.2784 8.2784 8.4345 8.4345 9.8415 9.8415 10.1672 10.1672 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1030-0.5123 ( 12796 PWs) bands (ev): -46.7342 -46.7342 -46.7342 -46.7342 -46.7325 -46.7325 -46.7325 -46.7325 -18.7867 -18.7867 -18.7867 -18.7867 -18.7784 -18.7784 -18.7784 -18.7784 -18.6170 -18.6170 -18.6170 -18.6170 -18.6063 -18.6063 -18.6063 -18.6063 -18.5982 -18.5982 -18.5982 -18.5982 -18.5897 -18.5897 -18.5897 -18.5897 -3.6049 -3.6049 -3.6049 -3.6049 0.4266 0.4266 0.4266 0.4266 0.7800 0.7800 0.7801 0.7801 1.0926 1.0926 1.0926 1.0926 1.8545 1.8545 1.8545 1.8545 2.0676 2.0676 2.0677 2.0677 2.4337 2.4337 2.4337 2.4337 4.5385 4.5385 4.5385 4.5385 5.2283 5.2283 5.2283 5.2283 6.6094 6.6094 6.6095 6.6095 7.4681 7.4681 7.4681 7.4681 10.4942 10.4942 10.4942 10.4942 11.0384 11.0385 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1522 0.0000 ( 12800 PWs) bands (ev): -46.7347 -46.7347 -46.7342 -46.7342 -46.7329 -46.7329 -46.7317 -46.7317 -18.7912 -18.7912 -18.7853 -18.7853 -18.7777 -18.7777 -18.7753 -18.7753 -18.6211 -18.6211 -18.6140 -18.6140 -18.6084 -18.6084 -18.6049 -18.6049 -18.6001 -18.6001 -18.5939 -18.5939 -18.5914 -18.5914 -18.5891 -18.5891 -4.1288 -4.1288 -3.1272 -3.1272 -0.3030 -0.3030 0.2531 0.2531 0.4390 0.4390 0.8288 0.8288 0.9888 0.9888 1.6870 1.6870 1.8962 1.8962 2.0914 2.0914 2.4920 2.4920 2.5832 2.5832 2.8549 2.8549 3.0771 3.0771 3.8617 3.8617 4.0092 4.0092 5.0752 5.0752 5.3785 5.3785 6.2104 6.2104 7.8682 7.8682 8.0114 8.0114 8.1051 8.1051 8.4017 8.4017 9.6378 9.6378 9.7799 9.7799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1522 0.2562 ( 12798 PWs) bands (ev): -46.7346 -46.7346 -46.7341 -46.7341 -46.7329 -46.7329 -46.7319 -46.7319 -18.7897 -18.7897 -18.7850 -18.7850 -18.7788 -18.7788 -18.7766 -18.7766 -18.6198 -18.6198 -18.6139 -18.6139 -18.6095 -18.6095 -18.6039 -18.6039 -18.6007 -18.6007 -18.5949 -18.5949 -18.5910 -18.5910 -18.5889 -18.5889 -3.9699 -3.9699 -3.2517 -3.2517 -0.0274 -0.0274 0.3814 0.3814 0.5297 0.5297 0.8369 0.8369 1.0568 1.0568 1.5947 1.5947 1.8391 1.8391 2.0552 2.0552 2.1899 2.1899 2.4226 2.4226 2.6536 2.6536 3.0355 3.0355 3.4763 3.4763 3.8829 3.8829 4.7947 4.7947 5.0284 5.0284 7.1022 7.1022 7.4904 7.4904 8.0608 8.0608 8.3818 8.3818 9.7434 9.7434 10.0383 10.0383 10.2509 10.2509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1522-0.5123 ( 12808 PWs) bands (ev): -46.7342 -46.7342 -46.7342 -46.7342 -46.7325 -46.7325 -46.7325 -46.7325 -18.7865 -18.7865 -18.7861 -18.7861 -18.7792 -18.7792 -18.7788 -18.7788 -18.6177 -18.6177 -18.6153 -18.6153 -18.6090 -18.6090 -18.6047 -18.6047 -18.5991 -18.5991 -18.5976 -18.5976 -18.5897 -18.5897 -18.5893 -18.5893 -3.5961 -3.5961 -3.5951 -3.5951 0.4622 0.4622 0.4665 0.4665 0.7849 0.7849 0.7906 0.7906 1.2249 1.2249 1.2467 1.2467 1.8130 1.8130 1.8693 1.8693 2.0254 2.0254 2.1435 2.1435 2.4289 2.4289 2.4434 2.4434 3.9808 3.9808 4.0389 4.0389 4.3999 4.3999 4.4006 4.4006 7.6419 7.6419 7.8031 7.8031 8.2963 8.2963 8.4284 8.4284 10.3982 10.3982 10.4122 10.4122 10.8831 10.8831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6135 0.0000 ( 12744 PWs) bands (ev): -46.7347 -46.7347 -46.7336 -46.7336 -46.7335 -46.7335 -46.7315 -46.7315 -18.7918 -18.7918 -18.7820 -18.7820 -18.7794 -18.7794 -18.7762 -18.7762 -18.6221 -18.6221 -18.6106 -18.6106 -18.6095 -18.6095 -18.6034 -18.6034 -18.6032 -18.6032 -18.5942 -18.5942 -18.5915 -18.5915 -18.5878 -18.5878 -4.1755 -4.1755 -2.9498 -2.9498 -0.4022 -0.4022 0.2296 0.2296 0.4286 0.4286 0.8491 0.8491 0.8651 0.8651 1.6457 1.6457 1.8996 1.8996 2.1520 2.1520 2.3681 2.3681 2.4748 2.4748 2.6071 2.6071 3.0556 3.0556 4.3478 4.3478 4.4702 4.4702 5.0361 5.0361 5.5856 5.5856 5.7741 5.7741 7.3225 7.3225 7.5326 7.5326 7.6017 7.6017 8.9531 8.9531 9.9874 9.9874 10.7235 10.7236 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 0.9906 0.9906 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6135 0.2562 ( 12812 PWs) bands (ev): -46.7346 -46.7346 -46.7337 -46.7337 -46.7334 -46.7334 -46.7318 -46.7318 -18.7900 -18.7900 -18.7822 -18.7822 -18.7807 -18.7807 -18.7774 -18.7774 -18.6202 -18.6202 -18.6129 -18.6129 -18.6088 -18.6088 -18.6048 -18.6048 -18.6020 -18.6020 -18.5947 -18.5947 -18.5907 -18.5907 -18.5887 -18.5887 -4.0065 -4.0065 -3.1425 -3.1425 -0.0805 -0.0805 0.3960 0.3960 0.5380 0.5380 0.8575 0.8575 1.0246 1.0246 1.6064 1.6064 1.8855 1.8855 2.1057 2.1057 2.2164 2.2164 2.3452 2.3452 2.6122 2.6122 3.1254 3.1254 3.3590 3.3590 3.8418 3.8418 4.0749 4.0749 4.8716 4.8716 7.3594 7.3594 8.1210 8.1210 8.5209 8.5209 8.5754 8.5754 9.0929 9.0929 10.3574 10.3574 10.7180 10.7180 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6135-0.5123 ( 12824 PWs) bands (ev): -46.7342 -46.7342 -46.7342 -46.7342 -46.7326 -46.7326 -46.7326 -46.7326 -18.7858 -18.7858 -18.7858 -18.7858 -18.7798 -18.7798 -18.7798 -18.7798 -18.6163 -18.6163 -18.6163 -18.6163 -18.6074 -18.6074 -18.6074 -18.6074 -18.5982 -18.5982 -18.5982 -18.5982 -18.5893 -18.5893 -18.5893 -18.5893 -3.5862 -3.5862 -3.5862 -3.5862 0.4963 0.4963 0.4963 0.4963 0.7945 0.7945 0.7945 0.7945 1.4523 1.4523 1.4523 1.4523 1.7912 1.7912 1.7913 1.7913 2.1247 2.1247 2.1248 2.1248 2.4329 2.4329 2.4329 2.4329 3.5759 3.5759 3.5759 3.5759 3.8617 3.8617 3.8617 3.8617 8.7189 8.7189 8.7189 8.7189 9.2854 9.2854 9.2854 9.2854 10.3562 10.3562 10.3562 10.3562 11.1238 11.1238 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 0.0000 0.0000 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 = 0.0000-0.2553 0.2562 ( 12804 PWs) bands (ev): -46.7349 -46.7349 -46.7339 -46.7339 -46.7326 -46.7326 -46.7320 -46.7320 -18.7893 -18.7893 -18.7863 -18.7863 -18.7809 -18.7809 -18.7730 -18.7730 -18.6196 -18.6196 -18.6151 -18.6151 -18.6102 -18.6102 -18.6036 -18.6036 -18.5981 -18.5981 -18.5953 -18.5953 -18.5915 -18.5915 -18.5892 -18.5892 -4.0596 -4.0596 -3.2277 -3.2277 -0.0158 -0.0158 0.3362 0.3362 0.5277 0.5277 0.8159 0.8159 1.0597 1.0597 1.6482 1.6482 1.8063 1.8063 2.0484 2.0484 2.1898 2.1898 2.4522 2.4522 2.7235 2.7235 3.1289 3.1289 3.9026 3.9026 4.3974 4.3974 4.6796 4.6796 5.0444 5.0444 6.7867 6.7867 7.3542 7.3542 7.8567 7.8567 8.3336 8.3336 9.1844 9.1844 9.4306 9.4306 9.7249 9.7249 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.0515 0.2562 ( 12804 PWs) bands (ev): -46.7349 -46.7349 -46.7339 -46.7339 -46.7326 -46.7326 -46.7320 -46.7320 -18.7893 -18.7893 -18.7863 -18.7863 -18.7809 -18.7809 -18.7730 -18.7730 -18.6196 -18.6196 -18.6151 -18.6151 -18.6102 -18.6102 -18.6036 -18.6036 -18.5981 -18.5981 -18.5953 -18.5953 -18.5915 -18.5915 -18.5892 -18.5892 -4.0596 -4.0596 -3.2277 -3.2277 -0.0158 -0.0158 0.3362 0.3362 0.5277 0.5277 0.8159 0.8159 1.0597 1.0597 1.6482 1.6482 1.8063 1.8063 2.0484 2.0484 2.1898 2.1898 2.4522 2.4522 2.7235 2.7235 3.1289 3.1289 3.9026 3.9026 4.3974 4.3974 4.6796 4.6796 5.0444 5.0444 6.7867 6.7867 7.3542 7.3542 7.8567 7.8567 8.3336 8.3336 9.1844 9.1844 9.4306 9.4306 9.7249 9.7249 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.3068 0.2562 ( 12791 PWs) bands (ev): -46.7349 -46.7349 -46.7336 -46.7336 -46.7331 -46.7331 -46.7319 -46.7319 -18.7900 -18.7900 -18.7836 -18.7836 -18.7820 -18.7820 -18.7741 -18.7741 -18.6199 -18.6199 -18.6140 -18.6140 -18.6101 -18.6101 -18.6038 -18.6038 -18.5988 -18.5988 -18.5959 -18.5959 -18.5912 -18.5912 -18.5889 -18.5889 -3.9254 -3.9254 -3.3647 -3.3647 0.0267 0.0267 0.3819 0.3819 0.5148 0.5148 0.8176 0.8176 1.0989 1.0989 1.5528 1.5528 1.7864 1.7864 2.0273 2.0273 2.1671 2.1671 2.4591 2.4591 2.6840 2.6840 2.9880 2.9880 3.7132 3.7132 4.4294 4.4294 4.7458 4.7458 4.9545 4.9545 7.5426 7.5426 7.7900 7.7900 8.0456 8.0456 8.1705 8.1705 8.2253 8.2253 9.1066 9.1066 10.1457 10.1457 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.4590 0.2562 ( 12798 PWs) bands (ev): -46.7346 -46.7346 -46.7341 -46.7341 -46.7329 -46.7329 -46.7319 -46.7319 -18.7897 -18.7897 -18.7850 -18.7850 -18.7788 -18.7788 -18.7766 -18.7766 -18.6198 -18.6198 -18.6139 -18.6139 -18.6095 -18.6095 -18.6039 -18.6039 -18.6007 -18.6007 -18.5949 -18.5949 -18.5910 -18.5910 -18.5889 -18.5889 -3.9699 -3.9699 -3.2517 -3.2517 -0.0274 -0.0274 0.3814 0.3814 0.5297 0.5297 0.8369 0.8369 1.0568 1.0568 1.5947 1.5947 1.8391 1.8391 2.0552 2.0552 2.1898 2.1898 2.4226 2.4226 2.6536 2.6536 3.0355 3.0355 3.4763 3.4763 3.8829 3.8829 4.7947 4.7947 5.0284 5.0284 7.1022 7.1022 7.4904 7.4904 8.0608 8.0608 8.3818 8.3818 9.7433 9.7433 10.0383 10.0383 10.2509 10.2509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2037 0.2562 ( 12824 PWs) bands (ev): -46.7347 -46.7347 -46.7342 -46.7342 -46.7324 -46.7324 -46.7322 -46.7322 -18.7885 -18.7885 -18.7874 -18.7874 -18.7794 -18.7794 -18.7745 -18.7745 -18.6197 -18.6197 -18.6149 -18.6149 -18.6097 -18.6097 -18.6037 -18.6037 -18.6002 -18.6002 -18.5944 -18.5944 -18.5909 -18.5909 -18.5895 -18.5895 -4.0849 -4.0849 -3.1332 -3.1332 -0.0645 -0.0645 0.3509 0.3509 0.5336 0.5336 0.8323 0.8323 1.0346 1.0346 1.6403 1.6403 1.8156 1.8156 2.0868 2.0868 2.2158 2.2158 2.4242 2.4242 2.7134 2.7134 3.3031 3.3031 3.6564 3.6564 4.0036 4.0036 4.2305 4.2305 5.1503 5.1503 7.1458 7.1458 7.3812 7.3812 8.1469 8.1469 8.5960 8.5960 8.7556 8.7556 9.2854 9.2854 10.2980 10.2980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.1522 0.2562 ( 12798 PWs) bands (ev): -46.7346 -46.7346 -46.7341 -46.7341 -46.7329 -46.7329 -46.7319 -46.7319 -18.7897 -18.7897 -18.7850 -18.7850 -18.7788 -18.7788 -18.7766 -18.7766 -18.6198 -18.6198 -18.6139 -18.6139 -18.6095 -18.6095 -18.6039 -18.6039 -18.6007 -18.6007 -18.5949 -18.5949 -18.5910 -18.5910 -18.5889 -18.5889 -3.9699 -3.9699 -3.2517 -3.2517 -0.0274 -0.0274 0.3814 0.3814 0.5297 0.5297 0.8369 0.8369 1.0568 1.0568 1.5947 1.5947 1.8391 1.8391 2.0552 2.0552 2.1898 2.1898 2.4226 2.4226 2.6536 2.6536 3.0355 3.0355 3.4763 3.4763 3.8829 3.8829 4.7947 4.7947 5.0284 5.0284 7.1022 7.1022 7.4904 7.4904 8.0608 8.0608 8.3818 8.3818 9.7433 9.7433 10.0383 10.0383 10.2509 10.2509 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 0.0000 0.0000 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 5.6490 ev ! total energy = -599.56930590 Ry Harris-Foulkes estimate = -599.56930590 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -360.80667235 Ry hartree contribution = 211.68407537 Ry xc contribution = -147.36181773 Ry ewald contribution = -303.08488782 Ry smearing contrib. (-TS) = -0.00000336 Ry convergence has been achieved in 10 iterations Writing output data file Na2SbAu.save init_run : 4.23s CPU 4.41s WALL ( 1 calls) electrons : 149.94s CPU 151.83s WALL ( 1 calls) Called by init_run: wfcinit : 3.76s CPU 3.85s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 130.08s CPU 131.72s WALL ( 11 calls) sum_band : 18.54s CPU 18.74s WALL ( 11 calls) v_of_rho : 0.13s CPU 0.12s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.12s CPU 0.11s WALL ( 11 calls) newd : 1.15s CPU 1.18s WALL ( 11 calls) mix_rho : 0.08s CPU 0.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.31s WALL ( 828 calls) cegterg : 126.61s CPU 127.96s WALL ( 396 calls) Called by sum_band: sum_band:bec : 1.96s CPU 1.98s WALL ( 396 calls) addusdens : 0.95s CPU 0.96s WALL ( 11 calls) Called by *egterg: h_psi : 80.64s CPU 82.09s WALL ( 1759 calls) s_psi : 6.29s CPU 6.13s WALL ( 1759 calls) g_psi : 0.10s CPU 0.13s WALL ( 1327 calls) cdiaghg : 29.57s CPU 29.72s WALL ( 1687 calls) cegterg:over : 4.89s CPU 4.86s WALL ( 1327 calls) cegterg:upda : 3.46s CPU 3.42s WALL ( 1327 calls) cegterg:last : 1.25s CPU 1.23s WALL ( 396 calls) cdiaghg:chol : 1.19s CPU 1.23s WALL ( 1687 calls) cdiaghg:inve : 0.82s CPU 0.83s WALL ( 1687 calls) cdiaghg:para : 1.76s CPU 1.86s WALL ( 3374 calls) Called by h_psi: h_psi:vloc : 72.33s CPU 73.65s WALL ( 1759 calls) h_psi:vnl : 8.07s CPU 8.21s WALL ( 1759 calls) add_vuspsi : 3.86s CPU 4.09s WALL ( 1759 calls) General routines calbec : 5.63s CPU 5.57s WALL ( 2155 calls) fft : 0.28s CPU 0.30s WALL ( 335 calls) ffts : 0.04s CPU 0.04s WALL ( 88 calls) fftw : 81.37s CPU 82.94s WALL ( 426796 calls) interpolate : 0.11s CPU 0.12s WALL ( 88 calls) Parallel routines fft_scatter : 55.44s CPU 56.65s WALL ( 427219 calls) PWSCF : 2m44.42s CPU 2m50.63s WALL This run was terminated on: 20:39:17 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=