Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15: 3 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 28 8 1313 1007 174 Max 35 29 9 1320 1027 182 Sum 1225 1037 319 47431 36617 6473 bravais-lattice index = 14 lattice parameter (alat) = 13.4294 a.u. unit-cell volume = 1497.2312 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 32.0000 Ry charge density cutoff = 152.0000 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)= 13.429420 celldm(2)= 1.000000 celldm(3)= 1.384527 celldm(4)= 0.575155 celldm(5)= 0.575155 celldm(6)= 0.829268 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.829268 0.558851 0.000000 ) a(3) = ( 0.796317 0.243279 1.106168 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.483881 -0.393539 ) b(2) = ( 0.000000 1.789387 -0.393539 ) b(3) = ( 0.000000 0.000000 0.904021 ) PseudoPot. # 1 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Te 6.00 127.60000 Te( 1.00) Al 3.00 26.98150 Al( 1.00) 2 Sym. Ops., with 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 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= 56 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3013405), wk = 0.0185185 k( 3) = ( 0.0000000 0.2982311 -0.0655898), wk = 0.0185185 k( 4) = ( 0.0000000 0.2982311 0.2357507), wk = 0.0185185 k( 5) = ( 0.0000000 0.2982311 -0.3669303), wk = 0.0185185 k( 6) = ( 0.0000000 0.5964622 -0.1311796), wk = 0.0185185 k( 7) = ( 0.0000000 0.5964622 0.1701609), wk = 0.0185185 k( 8) = ( 0.0000000 0.5964622 -0.4325201), wk = 0.0185185 k( 9) = ( 0.0000000 -0.8946933 0.1967694), wk = 0.0092593 k( 10) = ( 0.0000000 -0.8946933 0.4981099), wk = 0.0185185 k( 11) = ( 0.1666667 -0.2473136 -0.0655898), wk = 0.0185185 k( 12) = ( 0.1666667 -0.2473136 0.2357507), wk = 0.0185185 k( 13) = ( 0.1666667 -0.2473136 -0.3669303), wk = 0.0185185 k( 14) = ( 0.1666667 0.0509175 -0.1311796), wk = 0.0185185 k( 15) = ( 0.1666667 0.0509175 0.1701609), wk = 0.0185185 k( 16) = ( 0.1666667 0.0509175 -0.4325201), wk = 0.0185185 k( 17) = ( 0.1666667 0.3491486 -0.1967694), wk = 0.0185185 k( 18) = ( 0.1666667 0.3491486 0.1045711), wk = 0.0185185 k( 19) = ( 0.1666667 0.3491486 -0.4981099), wk = 0.0185185 k( 20) = ( 0.1666667 -1.1420068 0.1311796), wk = 0.0185185 k( 21) = ( 0.1666667 -1.1420068 0.4325201), wk = 0.0185185 k( 22) = ( 0.1666667 -1.1420068 -0.1701609), wk = 0.0185185 k( 23) = ( 0.1666667 -0.8437758 0.0655898), wk = 0.0185185 k( 24) = ( 0.1666667 -0.8437758 0.3669303), wk = 0.0185185 k( 25) = ( 0.1666667 -0.8437758 -0.2357507), wk = 0.0185185 k( 26) = ( 0.1666667 -0.5455447 0.0000000), wk = 0.0185185 k( 27) = ( 0.1666667 -0.5455447 0.3013405), wk = 0.0185185 k( 28) = ( 0.1666667 -0.5455447 -0.3013405), wk = 0.0185185 k( 29) = ( 0.3333333 -0.4946272 -0.1311796), wk = 0.0185185 k( 30) = ( 0.3333333 -0.4946272 0.1701609), wk = 0.0185185 k( 31) = ( 0.3333333 -0.4946272 -0.4325201), wk = 0.0185185 k( 32) = ( 0.3333333 -0.1963961 -0.1967694), wk = 0.0185185 k( 33) = ( 0.3333333 -0.1963961 0.1045711), wk = 0.0185185 k( 34) = ( 0.3333333 -0.1963961 -0.4981099), wk = 0.0185185 k( 35) = ( 0.3333333 0.1018350 -0.2623592), wk = 0.0185185 k( 36) = ( 0.3333333 0.1018350 0.0389813), wk = 0.0185185 k( 37) = ( 0.3333333 0.1018350 -0.5636997), wk = 0.0185185 k( 38) = ( 0.3333333 -1.3893204 0.0655898), wk = 0.0185185 k( 39) = ( 0.3333333 -1.3893204 0.3669303), wk = 0.0185185 k( 40) = ( 0.3333333 -1.3893204 -0.2357507), wk = 0.0185185 k( 41) = ( 0.3333333 -1.0910893 0.0000000), wk = 0.0185185 k( 42) = ( 0.3333333 -1.0910893 0.3013405), wk = 0.0185185 k( 43) = ( 0.3333333 -1.0910893 -0.3013405), wk = 0.0185185 k( 44) = ( 0.3333333 -0.7928582 -0.0655898), wk = 0.0185185 k( 45) = ( 0.3333333 -0.7928582 0.2357507), wk = 0.0185185 k( 46) = ( 0.3333333 -0.7928582 -0.3669303), wk = 0.0185185 k( 47) = ( -0.5000000 0.7419407 0.1967694), wk = 0.0092593 k( 48) = ( -0.5000000 0.7419407 0.4981099), wk = 0.0185185 k( 49) = ( -0.5000000 1.0401718 0.1311796), wk = 0.0185185 k( 50) = ( -0.5000000 1.0401718 0.4325201), wk = 0.0185185 k( 51) = ( -0.5000000 1.0401718 -0.1701609), wk = 0.0185185 k( 52) = ( -0.5000000 1.3384029 0.0655898), wk = 0.0185185 k( 53) = ( -0.5000000 1.3384029 0.3669303), wk = 0.0185185 k( 54) = ( -0.5000000 1.3384029 -0.2357507), wk = 0.0185185 k( 55) = ( -0.5000000 -0.1527525 0.3935388), wk = 0.0092593 k( 56) = ( -0.5000000 -0.1527525 0.6948793), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0185185 k( 5) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0185185 k( 6) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0185185 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0185185 k( 8) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0185185 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 11) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0185185 k( 13) = ( 0.1666667 0.0000000 -0.3333333), wk = 0.0185185 k( 14) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 15) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0185185 k( 16) = ( 0.1666667 0.1666667 -0.3333333), wk = 0.0185185 k( 17) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0185185 k( 19) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0185185 k( 20) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0185185 k( 21) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0185185 k( 22) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0185185 k( 23) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0185185 k( 24) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0185185 k( 25) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0185185 k( 26) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0185185 k( 27) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 28) = ( 0.1666667 -0.1666667 -0.3333333), wk = 0.0185185 k( 29) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0185185 k( 31) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0185185 k( 32) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0185185 k( 33) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0185185 k( 34) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0185185 k( 35) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 36) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 37) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0185185 k( 38) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 39) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0185185 k( 40) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0185185 k( 41) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0185185 k( 42) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 43) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0185185 k( 44) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0185185 k( 45) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0185185 k( 46) = ( 0.3333333 -0.1666667 -0.3333333), wk = 0.0185185 k( 47) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0092593 k( 48) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0185185 k( 49) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0185185 k( 50) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0185185 k( 51) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0185185 k( 52) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0185185 k( 53) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0185185 k( 54) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0185185 k( 55) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 56) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 47431 G-vectors FFT dimensions: ( 54, 54, 75) Smooth grid: 36617 G-vectors FFT dimensions: ( 50, 50, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 270, 44) NL pseudopotentials 0.49 Mb ( 135, 238) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.01 Mb ( 1318) G-vector shells 0.01 Mb ( 1289) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.73 Mb ( 270, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.32 Mb ( 238, 2, 44) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 35.99438, renormalised to 36.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 36.6 Mb Self-consistent Calculation iteration # 1 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 5.7 total cpu time spent up to now is 23.0 secs total energy = -152.95604166 Ry Harris-Foulkes estimate = -152.97988698 Ry estimated scf accuracy < 0.08135802 Ry iteration # 2 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 2.7 total cpu time spent up to now is 30.3 secs total energy = -152.95866738 Ry Harris-Foulkes estimate = -152.97335912 Ry estimated scf accuracy < 0.02466557 Ry iteration # 3 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-05, avg # of iterations = 3.6 total cpu time spent up to now is 38.6 secs total energy = -152.96396338 Ry Harris-Foulkes estimate = -152.97200883 Ry estimated scf accuracy < 0.01837712 Ry iteration # 4 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-05, avg # of iterations = 2.1 total cpu time spent up to now is 45.3 secs total energy = -152.96773182 Ry Harris-Foulkes estimate = -152.96828050 Ry estimated scf accuracy < 0.00119231 Ry iteration # 5 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-06, avg # of iterations = 4.8 total cpu time spent up to now is 54.5 secs total energy = -152.96803669 Ry Harris-Foulkes estimate = -152.96812452 Ry estimated scf accuracy < 0.00018297 Ry iteration # 6 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-07, avg # of iterations = 2.0 total cpu time spent up to now is 61.7 secs total energy = -152.96807910 Ry Harris-Foulkes estimate = -152.96808683 Ry estimated scf accuracy < 0.00001687 Ry iteration # 7 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-08, avg # of iterations = 2.2 total cpu time spent up to now is 68.9 secs total energy = -152.96808400 Ry Harris-Foulkes estimate = -152.96808421 Ry estimated scf accuracy < 0.00000059 Ry iteration # 8 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-09, avg # of iterations = 3.3 total cpu time spent up to now is 77.5 secs total energy = -152.96808426 Ry Harris-Foulkes estimate = -152.96808428 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-10, avg # of iterations = 2.0 total cpu time spent up to now is 84.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4547 PWs) bands (ev): -7.5911 -7.5911 -6.7342 -6.7342 -6.0006 -6.0006 -5.7924 -5.7924 -4.1078 -4.1078 -0.2268 -0.2268 -0.0745 -0.0745 0.9328 0.9328 1.7424 1.7424 2.4355 2.4355 2.6261 2.6261 3.0392 3.0392 3.1175 3.1175 3.6111 3.6111 3.8771 3.8771 4.0404 4.0404 4.4376 4.4376 4.4801 4.4801 6.5426 6.5426 6.8440 6.8440 7.0554 7.0554 7.2466 7.2466 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3013 ( 4559 PWs) bands (ev): -7.4602 -7.4602 -6.9840 -6.9840 -5.9685 -5.9685 -5.7109 -5.7109 -4.1310 -4.1310 -0.0576 -0.0576 0.1153 0.1153 1.1181 1.1181 1.8565 1.8565 2.2293 2.2293 2.4947 2.4947 2.6817 2.6817 2.8487 2.8487 3.1193 3.1193 3.5407 3.5407 4.2763 4.2763 4.7411 4.7411 4.9813 4.9813 6.3679 6.3679 6.5027 6.5027 7.0519 7.0519 7.3986 7.3986 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2982-0.0656 ( 4562 PWs) bands (ev): -7.3807 -7.3807 -6.5889 -6.5889 -5.9235 -5.9235 -5.7200 -5.7200 -4.2549 -4.2549 -0.2172 -0.2172 -0.0343 -0.0343 0.9636 0.9636 1.2922 1.2922 1.5986 1.5986 1.8814 1.8814 2.3867 2.3867 2.9530 2.9530 3.2913 3.2913 3.6643 3.6643 4.4278 4.4278 4.6624 4.6624 4.9859 4.9859 6.4817 6.4817 7.1444 7.1444 7.4753 7.4753 7.8668 7.8668 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2982 0.2358 ( 4562 PWs) bands (ev): -7.3017 -7.3017 -6.7487 -6.7487 -5.9235 -5.9235 -5.6323 -5.6323 -4.2804 -4.2804 -0.1132 -0.1132 0.1079 0.1079 1.0002 1.0002 1.1729 1.1729 1.6171 1.6171 1.8487 1.8487 2.4629 2.4629 2.7291 2.7291 3.3629 3.3629 3.5340 3.5340 4.1948 4.1948 4.5567 4.5567 4.8590 4.8590 6.6798 6.6798 7.2611 7.2611 7.6050 7.6050 7.9999 7.9999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2982-0.3669 ( 4574 PWs) bands (ev): -7.2133 -7.2133 -6.8762 -6.8762 -5.8914 -5.8914 -5.6456 -5.6456 -4.2777 -4.2777 -0.0020 -0.0020 0.1253 0.1253 1.1169 1.1169 1.3363 1.3363 1.7367 1.7367 1.9567 1.9567 2.1476 2.1476 2.5149 2.5149 2.8669 2.8669 3.5586 3.5586 4.2735 4.2735 4.5283 4.5283 4.8405 4.8405 6.6123 6.6123 7.2238 7.2238 7.6086 7.6086 8.0121 8.0121 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5965-0.1312 ( 4583 PWs) bands (ev): -6.7846 -6.7846 -6.2089 -6.2089 -5.7979 -5.7979 -5.5624 -5.5624 -4.8257 -4.8257 -0.6438 -0.6438 -0.3801 -0.3801 0.6294 0.6294 0.7708 0.7708 1.0686 1.0686 1.9590 1.9590 2.1838 2.1838 2.8080 2.8080 3.1001 3.1001 3.2483 3.2483 3.9730 3.9730 4.0876 4.0876 4.4808 4.4808 6.8255 6.8255 6.9556 6.9556 7.4747 7.4747 7.7996 7.7996 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5965 0.1702 ( 4585 PWs) bands (ev): -6.7672 -6.7672 -6.2471 -6.2471 -5.8104 -5.8104 -5.5268 -5.5268 -4.8258 -4.8258 -0.5894 -0.5894 -0.4368 -0.4368 0.6210 0.6210 0.7934 0.7934 1.1946 1.1946 1.7712 1.7712 2.0471 2.0471 2.7348 2.7348 3.1814 3.1814 3.4768 3.4768 3.8778 3.8778 4.1546 4.1546 4.5438 4.5438 6.6671 6.6671 6.8627 6.8627 7.3174 7.3174 7.8806 7.8806 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5965-0.4325 ( 4575 PWs) bands (ev): -6.6000 -6.6000 -6.4689 -6.4689 -5.7884 -5.7884 -5.5130 -5.5130 -4.8421 -4.8421 -0.5842 -0.5842 -0.3278 -0.3278 0.7222 0.7222 0.9526 0.9526 1.5095 1.5095 1.6896 1.6896 1.9533 1.9533 2.5239 2.5239 2.7582 2.7582 3.5427 3.5427 3.6669 3.6669 3.9089 3.9089 4.3349 4.3349 6.9166 6.9166 7.1890 7.1890 7.5152 7.5152 8.1736 8.1736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8947 0.1968 ( 4592 PWs) bands (ev): -6.0539 -6.0539 -6.0252 -6.0252 -5.6673 -5.6673 -5.6248 -5.6248 -5.4690 -5.4690 -1.0171 -1.0171 -0.8087 -0.8087 0.3793 0.3793 0.8943 0.8943 1.5229 1.5229 2.0783 2.0783 2.1274 2.1274 2.5142 2.5142 2.9629 2.9629 3.2515 3.2515 3.4273 3.4273 3.8645 3.8645 4.1620 4.1620 6.4750 6.4750 7.0658 7.0658 7.1028 7.1028 7.7927 7.7927 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8947 0.4981 ( 4596 PWs) bands (ev): -6.1144 -6.1144 -5.9206 -5.9206 -5.6943 -5.6943 -5.6360 -5.6360 -5.4820 -5.4820 -0.9253 -0.9253 -0.8538 -0.8538 0.4135 0.4135 0.8665 0.8665 1.4553 1.4553 1.9808 1.9808 2.2436 2.2436 2.5628 2.5628 2.7779 2.7779 3.2012 3.2012 3.5374 3.5374 3.7635 3.7635 4.2941 4.2941 6.5911 6.5911 6.9696 6.9696 7.1888 7.1888 7.7891 7.7891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2473-0.0656 ( 4562 PWs) bands (ev): -7.3807 -7.3807 -6.5889 -6.5889 -5.9235 -5.9235 -5.7200 -5.7200 -4.2549 -4.2549 -0.2172 -0.2172 -0.0343 -0.0343 0.9636 0.9636 1.2922 1.2922 1.5986 1.5986 1.8814 1.8814 2.3867 2.3867 2.9530 2.9530 3.2913 3.2913 3.6643 3.6643 4.4278 4.4278 4.6624 4.6624 4.9859 4.9859 6.4817 6.4817 7.1444 7.1444 7.4753 7.4753 7.8668 7.8668 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2473 0.2358 ( 4562 PWs) bands (ev): -7.3017 -7.3017 -6.7487 -6.7487 -5.9235 -5.9235 -5.6323 -5.6323 -4.2804 -4.2804 -0.1132 -0.1132 0.1079 0.1079 1.0002 1.0002 1.1729 1.1729 1.6171 1.6171 1.8487 1.8487 2.4629 2.4629 2.7291 2.7291 3.3629 3.3629 3.5340 3.5340 4.1948 4.1948 4.5567 4.5567 4.8590 4.8590 6.6798 6.6798 7.2610 7.2611 7.6050 7.6050 7.9999 7.9999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2473-0.3669 ( 4574 PWs) bands (ev): -7.2133 -7.2133 -6.8762 -6.8762 -5.8914 -5.8914 -5.6456 -5.6456 -4.2777 -4.2777 -0.0020 -0.0020 0.1253 0.1253 1.1169 1.1169 1.3363 1.3363 1.7367 1.7367 1.9567 1.9567 2.1476 2.1476 2.5149 2.5149 2.8669 2.8669 3.5586 3.5586 4.2735 4.2735 4.5283 4.5283 4.8405 4.8405 6.6123 6.6123 7.2238 7.2238 7.6086 7.6086 8.0121 8.0121 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0509-0.1312 ( 4560 PWs) bands (ev): -7.5272 -7.5272 -6.7659 -6.7659 -6.0613 -6.0613 -5.8487 -5.8487 -4.0425 -4.0425 -0.3409 -0.3409 0.0827 0.0827 1.1856 1.1856 1.9327 1.9327 2.3375 2.3375 2.7173 2.7173 2.8406 2.8406 2.9805 2.9805 3.3443 3.3443 3.7835 3.7835 4.1381 4.1381 4.5111 4.5111 4.5895 4.5895 6.3537 6.3537 6.5775 6.5775 7.0431 7.0431 7.3654 7.3654 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0509 0.1702 ( 4549 PWs) bands (ev): -7.5034 -7.5034 -6.8308 -6.8308 -6.1094 -6.1094 -5.7234 -5.7234 -4.0886 -4.0886 -0.1845 -0.1845 -0.0284 -0.0284 1.1255 1.1255 1.9955 1.9955 2.2779 2.2779 2.4950 2.4950 2.7203 2.7203 3.0468 3.0468 3.4364 3.4364 3.7861 3.7861 4.3464 4.3464 4.4832 4.4832 4.9695 4.9695 6.1490 6.1490 6.6099 6.6099 6.9177 6.9177 7.4553 7.4554 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0509-0.4325 ( 4572 PWs) bands (ev): -7.3562 -7.3562 -7.0508 -7.0508 -6.0428 -6.0428 -5.7624 -5.7624 -4.0716 -4.0716 0.0382 0.0382 0.3062 0.3062 1.2318 1.2318 1.6668 1.6668 2.0055 2.0055 2.3040 2.3040 2.7744 2.7744 3.0004 3.0004 3.1522 3.1522 3.6338 3.6338 4.2429 4.2429 4.6654 4.6654 5.0760 5.0760 6.2265 6.2265 6.4169 6.4169 7.0167 7.0167 7.4038 7.4038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3491-0.1968 ( 4583 PWs) bands (ev): -7.2621 -7.2621 -6.6439 -6.6439 -6.0193 -6.0193 -5.8144 -5.8144 -4.1892 -4.1892 -0.2896 -0.2896 0.1975 0.1975 1.1658 1.1658 1.3629 1.3629 1.7179 1.7179 2.2620 2.2620 2.3917 2.3917 2.6581 2.6581 3.0468 3.0468 3.4714 3.4714 4.2540 4.2540 4.4826 4.4826 4.8317 4.8317 6.5196 6.5196 6.9801 6.9801 7.2228 7.2228 7.6905 7.6905 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3491 0.1046 ( 4568 PWs) bands (ev): -7.2943 -7.2943 -6.6045 -6.6045 -6.1087 -6.1087 -5.6789 -5.6789 -4.2218 -4.2218 -0.3241 -0.3241 0.0018 0.0018 1.0147 1.0147 1.3739 1.3739 1.6820 1.6820 2.0588 2.0588 2.5528 2.5528 3.1166 3.1166 3.5361 3.5361 3.6817 3.6817 3.9755 3.9755 4.4557 4.4557 4.6889 4.6889 6.5963 6.5963 6.9624 6.9624 7.4884 7.4884 7.9043 7.9043 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3491-0.4981 ( 4571 PWs) bands (ev): -7.1341 -7.1341 -6.8467 -6.8467 -6.0443 -6.0443 -5.7100 -5.7100 -4.2209 -4.2209 0.0186 0.0186 0.2623 0.2623 1.0984 1.0984 1.3191 1.3191 1.7888 1.7888 1.9551 1.9551 2.1698 2.1698 2.6514 2.6514 2.9165 2.9165 3.7106 3.7106 4.2111 4.2111 4.4771 4.4771 4.7465 4.7465 6.4134 6.4134 7.0474 7.0474 7.4757 7.4757 7.7515 7.7515 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.1420 0.1312 ( 4587 PWs) bands (ev): -6.6313 -6.6313 -6.2713 -6.2713 -5.8905 -5.8905 -5.6348 -5.6348 -4.8392 -4.8392 -0.7000 -0.7000 -0.2557 -0.2557 0.8237 0.8237 1.0066 1.0066 1.2321 1.2321 2.0682 2.0682 2.1891 2.1891 2.5723 2.5723 2.9681 2.9681 3.3520 3.3520 3.7160 3.7160 3.8540 3.8540 4.2140 4.2140 6.3605 6.3605 6.9979 6.9979 7.2879 7.2879 8.0918 8.0918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.1420 0.4325 ( 4584 PWs) bands (ev): -6.7161 -6.7161 -6.1518 -6.1518 -5.9429 -5.9429 -5.5914 -5.5914 -4.8197 -4.8197 -0.7509 -0.7509 -0.3573 -0.3573 0.6397 0.6397 0.8635 0.8635 1.2026 1.2026 1.8454 1.8454 2.5656 2.5656 2.7682 2.7682 3.1966 3.1966 3.3777 3.3777 3.7909 3.7909 4.1336 4.1336 4.3271 4.3271 6.5995 6.5995 7.0122 7.0122 7.2206 7.2206 7.6289 7.6289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.1420-0.1702 ( 4593 PWs) bands (ev): -6.5915 -6.5915 -6.3310 -6.3310 -5.9166 -5.9166 -5.5852 -5.5852 -4.8405 -4.8405 -0.6579 -0.6579 -0.2869 -0.2869 0.7554 0.7554 1.0098 1.0098 1.2912 1.2912 1.9655 1.9655 2.2337 2.2337 2.6862 2.6862 3.0125 3.0125 3.3674 3.3674 3.5908 3.5908 3.7315 3.7315 4.1825 4.1825 6.7376 6.7376 7.1461 7.1461 7.4883 7.4883 7.7600 7.7600 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8438 0.0656 ( 4592 PWs) bands (ev): -6.1287 -6.1287 -5.9158 -5.9158 -5.6666 -5.6666 -5.6578 -5.6578 -5.4724 -5.4724 -1.0320 -1.0320 -0.7755 -0.7755 0.3495 0.3495 0.7818 0.7818 1.6481 1.6481 2.0233 2.0233 2.3866 2.3866 2.5903 2.5903 2.8932 2.8932 3.0945 3.0945 3.4722 3.4722 3.7667 3.7667 4.0575 4.0575 6.4799 6.4799 6.8514 6.8514 7.3050 7.3050 7.7739 7.7739 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8438 0.3669 ( 4578 PWs) bands (ev): -6.0467 -6.0467 -6.0165 -6.0165 -5.6989 -5.6989 -5.5960 -5.5960 -5.4889 -5.4889 -0.9668 -0.9668 -0.8010 -0.8010 0.4735 0.4735 0.8226 0.8226 1.4462 1.4462 1.9415 1.9415 2.1581 2.1581 2.3261 2.3261 2.9980 2.9980 3.2549 3.2549 3.6988 3.6988 3.8060 3.8060 4.2435 4.2435 6.7121 6.7121 6.8402 6.8402 7.4573 7.4573 7.7645 7.7645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8438-0.2358 ( 4584 PWs) bands (ev): -6.1164 -6.1164 -5.9194 -5.9194 -5.6874 -5.6874 -5.6371 -5.6371 -5.4874 -5.4874 -0.9731 -0.9731 -0.7910 -0.7910 0.4153 0.4153 0.8231 0.8231 1.4777 1.4777 1.9633 1.9633 2.3269 2.3269 2.4588 2.4588 2.7387 2.7387 3.2107 3.2107 3.6671 3.6671 3.8636 3.8636 4.1626 4.1626 6.5998 6.5998 6.8876 6.8876 7.1284 7.1284 7.7250 7.7250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5455 0.0000 ( 4567 PWs) bands (ev): -6.8455 -6.8455 -6.1796 -6.1796 -5.7596 -5.7596 -5.5319 -5.5319 -4.8220 -4.8220 -0.5549 -0.5549 -0.4734 -0.4734 0.5175 0.5175 0.6395 0.6395 1.1136 1.1136 1.8129 1.8129 2.0746 2.0746 2.8563 2.8563 3.0616 3.0616 3.5693 3.5693 4.1484 4.1484 4.2815 4.2815 4.3980 4.3980 6.9333 6.9333 7.0652 7.0652 7.3534 7.3534 7.6046 7.6046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5455 0.3013 ( 4573 PWs) bands (ev): -6.7201 -6.7201 -6.3861 -6.3861 -5.7460 -5.7460 -5.4805 -5.4805 -4.8355 -4.8355 -0.5582 -0.5582 -0.3876 -0.3876 0.7059 0.7059 0.8296 0.8296 1.2269 1.2269 1.6009 1.6009 2.1599 2.1599 2.5312 2.5312 2.8758 2.8758 3.4765 3.4765 3.7359 3.7359 4.1128 4.1128 4.5633 4.5633 6.8386 6.8386 6.9965 6.9965 7.6947 7.6947 8.0687 8.0687 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5455-0.3013 ( 4573 PWs) bands (ev): -6.7201 -6.7201 -6.3861 -6.3861 -5.7460 -5.7460 -5.4805 -5.4805 -4.8355 -4.8355 -0.5582 -0.5582 -0.3876 -0.3876 0.7059 0.7059 0.8296 0.8296 1.2269 1.2269 1.6009 1.6009 2.1599 2.1599 2.5312 2.5312 2.8758 2.8758 3.4765 3.4765 3.7359 3.7359 4.1128 4.1128 4.5633 4.5633 6.8386 6.8386 6.9965 6.9965 7.6947 7.6947 8.0687 8.0687 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4946-0.1312 ( 4583 PWs) bands (ev): -6.7846 -6.7846 -6.2089 -6.2089 -5.7979 -5.7979 -5.5624 -5.5624 -4.8257 -4.8257 -0.6438 -0.6438 -0.3801 -0.3801 0.6294 0.6294 0.7708 0.7708 1.0686 1.0686 1.9590 1.9590 2.1838 2.1838 2.8080 2.8080 3.1001 3.1001 3.2483 3.2483 3.9730 3.9730 4.0876 4.0876 4.4808 4.4808 6.8255 6.8255 6.9556 6.9556 7.4747 7.4747 7.7996 7.7996 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4946 0.1702 ( 4585 PWs) bands (ev): -6.7672 -6.7672 -6.2471 -6.2471 -5.8104 -5.8104 -5.5268 -5.5268 -4.8258 -4.8258 -0.5894 -0.5894 -0.4368 -0.4368 0.6210 0.6210 0.7934 0.7934 1.1946 1.1946 1.7712 1.7712 2.0471 2.0471 2.7348 2.7348 3.1814 3.1814 3.4768 3.4768 3.8778 3.8778 4.1546 4.1546 4.5438 4.5438 6.6671 6.6671 6.8627 6.8627 7.3174 7.3174 7.8806 7.8806 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4946-0.4325 ( 4575 PWs) bands (ev): -6.6000 -6.6000 -6.4689 -6.4689 -5.7884 -5.7884 -5.5130 -5.5130 -4.8421 -4.8421 -0.5842 -0.5842 -0.3278 -0.3278 0.7222 0.7222 0.9526 0.9526 1.5095 1.5095 1.6896 1.6896 1.9533 1.9533 2.5239 2.5239 2.7582 2.7582 3.5427 3.5427 3.6669 3.6669 3.9089 3.9089 4.3349 4.3349 6.9166 6.9166 7.1890 7.1890 7.5152 7.5152 8.1736 8.1736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1964-0.1968 ( 4583 PWs) bands (ev): -7.2621 -7.2621 -6.6439 -6.6439 -6.0193 -6.0193 -5.8144 -5.8144 -4.1892 -4.1892 -0.2896 -0.2896 0.1975 0.1975 1.1658 1.1658 1.3629 1.3629 1.7179 1.7179 2.2620 2.2620 2.3917 2.3917 2.6581 2.6581 3.0468 3.0468 3.4714 3.4714 4.2540 4.2540 4.4826 4.4826 4.8317 4.8317 6.5196 6.5196 6.9801 6.9801 7.2228 7.2228 7.6905 7.6905 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1964 0.1046 ( 4568 PWs) bands (ev): -7.2943 -7.2943 -6.6045 -6.6045 -6.1087 -6.1087 -5.6789 -5.6789 -4.2218 -4.2218 -0.3241 -0.3241 0.0018 0.0018 1.0147 1.0147 1.3739 1.3739 1.6820 1.6820 2.0588 2.0588 2.5528 2.5528 3.1166 3.1166 3.5361 3.5361 3.6817 3.6817 3.9755 3.9755 4.4557 4.4557 4.6889 4.6889 6.5963 6.5963 6.9624 6.9624 7.4884 7.4884 7.9043 7.9043 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1964-0.4981 ( 4571 PWs) bands (ev): -7.1341 -7.1341 -6.8467 -6.8467 -6.0443 -6.0443 -5.7100 -5.7100 -4.2209 -4.2209 0.0186 0.0186 0.2623 0.2623 1.0984 1.0984 1.3191 1.3191 1.7888 1.7888 1.9551 1.9551 2.1698 2.1698 2.6514 2.6514 2.9165 2.9165 3.7106 3.7106 4.2111 4.2111 4.4771 4.4771 4.7465 4.7465 6.4134 6.4134 7.0474 7.0474 7.4757 7.4757 7.7515 7.7516 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1018-0.2624 ( 4568 PWs) bands (ev): -7.3704 -7.3704 -6.8371 -6.8371 -6.1735 -6.1735 -5.9879 -5.9879 -3.9296 -3.9296 -0.2084 -0.2084 0.3633 0.3633 1.5581 1.5581 1.7440 1.7440 2.0827 2.0827 2.4700 2.4700 2.8072 2.8072 2.9436 2.9436 3.3427 3.3427 3.5799 3.5799 4.3317 4.3317 4.7110 4.7110 4.7854 4.7854 6.0383 6.0383 6.2849 6.2849 6.8260 6.8260 7.0957 7.0957 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1018 0.0390 ( 4569 PWs) bands (ev): -7.4495 -7.4495 -6.7130 -6.7130 -6.3360 -6.3360 -5.7781 -5.7781 -3.9963 -3.9963 -0.5480 -0.5480 0.1037 0.1037 1.6812 1.6812 1.9646 1.9646 2.3373 2.3373 2.6165 2.6165 2.7619 2.7619 3.2689 3.2689 3.5173 3.5173 3.7171 3.7171 4.1389 4.1389 4.4428 4.4428 4.8936 4.8936 6.0218 6.0218 6.3352 6.3352 6.8113 6.8113 7.3917 7.3918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1018-0.5637 ( 4573 PWs) bands (ev): -7.3246 -7.3246 -6.9196 -6.9196 -6.2693 -6.2693 -5.8174 -5.8174 -3.9839 -3.9839 0.0490 0.0490 0.2080 0.2080 1.3666 1.3666 1.6635 1.6635 2.0462 2.0462 2.3373 2.3373 2.7697 2.7697 3.1985 3.1985 3.5229 3.5229 3.7812 3.7812 4.1174 4.1174 4.6513 4.6513 4.8715 4.8715 6.1859 6.1859 6.3250 6.3250 6.8665 6.8665 7.3600 7.3600 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.3893 0.0656 ( 4577 PWs) bands (ev): -7.1020 -7.1020 -6.7157 -6.7157 -6.1110 -6.1110 -5.9358 -5.9358 -4.1379 -4.1379 -0.0458 -0.0458 0.3424 0.3424 1.2543 1.2543 1.4920 1.4920 1.7149 1.7149 1.9004 1.9004 2.4673 2.4673 2.6648 2.6648 3.1503 3.1503 3.4474 3.4474 3.8701 3.8701 4.5087 4.5087 4.6890 4.6890 6.3423 6.3423 6.9651 6.9651 7.2134 7.2134 7.5638 7.5638 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.3893 0.3669 ( 4566 PWs) bands (ev): -7.2120 -7.2120 -6.5462 -6.5462 -6.2865 -6.2865 -5.7329 -5.7329 -4.1691 -4.1691 -0.5221 -0.5221 0.1283 0.1283 1.0851 1.0851 1.4991 1.4991 1.9865 1.9865 2.4009 2.4009 2.6001 2.6001 2.9469 2.9469 3.3465 3.3465 3.6508 3.6508 3.9849 3.9849 4.3525 4.3525 4.5234 4.5234 6.3982 6.3982 6.5007 6.5007 7.3730 7.3730 7.7861 7.7861 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.3893-0.2358 ( 4584 PWs) bands (ev): -7.1446 -7.1446 -6.6634 -6.6634 -6.2477 -6.2477 -5.7501 -5.7501 -4.1718 -4.1718 -0.2486 -0.2486 0.1728 0.1728 1.0733 1.0733 1.6073 1.6073 1.8665 1.8665 2.1703 2.1703 2.4715 2.4715 2.7397 2.7397 3.2050 3.2050 3.6502 3.6502 4.0418 4.0418 4.4333 4.4333 4.5774 4.5774 6.3004 6.3004 6.7761 6.7761 7.3458 7.3458 7.6849 7.6849 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0911 0.0000 ( 4589 PWs) bands (ev): -6.5139 -6.5139 -6.3243 -6.3243 -5.9474 -5.9474 -5.6794 -5.6794 -4.8488 -4.8488 -0.6897 -0.6897 -0.1960 -0.1960 0.8860 0.8860 1.0833 1.0833 1.4759 1.4759 1.8325 1.8325 2.2172 2.2172 2.8204 2.8204 2.9545 2.9545 3.1411 3.1411 3.5791 3.5791 3.7849 3.7849 4.0126 4.0126 6.1111 6.1111 7.0659 7.0659 7.5924 7.5924 7.8422 7.8422 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0911 0.3013 ( 4590 PWs) bands (ev): -6.6319 -6.6319 -6.1709 -6.1709 -6.0167 -6.0167 -5.6180 -5.6180 -4.8277 -4.8277 -0.7769 -0.7769 -0.2892 -0.2892 0.7961 0.7961 0.9483 0.9483 1.0971 1.0971 2.1386 2.1386 2.5467 2.5467 2.8566 2.8566 3.0126 3.0126 3.3296 3.3296 3.6050 3.6050 3.9203 3.9203 4.2061 4.2061 6.4170 6.4170 7.1314 7.1314 7.3271 7.3271 7.6147 7.6147 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0911-0.3013 ( 4590 PWs) bands (ev): -6.6319 -6.6319 -6.1709 -6.1709 -6.0167 -6.0167 -5.6180 -5.6180 -4.8277 -4.8277 -0.7769 -0.7769 -0.2892 -0.2892 0.7961 0.7961 0.9483 0.9483 1.0971 1.0971 2.1386 2.1386 2.5467 2.5467 2.8566 2.8566 3.0126 3.0126 3.3296 3.3296 3.6050 3.6050 3.9203 3.9203 4.2061 4.2061 6.4170 6.4170 7.1314 7.1314 7.3271 7.3271 7.6147 7.6147 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7929-0.0656 ( 4592 PWs) bands (ev): -6.1287 -6.1287 -5.9158 -5.9158 -5.6666 -5.6666 -5.6578 -5.6578 -5.4724 -5.4724 -1.0320 -1.0320 -0.7755 -0.7755 0.3495 0.3495 0.7818 0.7818 1.6481 1.6481 2.0233 2.0233 2.3866 2.3866 2.5903 2.5903 2.8932 2.8932 3.0945 3.0945 3.4722 3.4722 3.7667 3.7667 4.0575 4.0575 6.4799 6.4799 6.8514 6.8514 7.3050 7.3050 7.7739 7.7739 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7929 0.2358 ( 4584 PWs) bands (ev): -6.1164 -6.1164 -5.9194 -5.9194 -5.6874 -5.6874 -5.6371 -5.6371 -5.4874 -5.4874 -0.9731 -0.9731 -0.7910 -0.7910 0.4153 0.4153 0.8231 0.8231 1.4777 1.4777 1.9633 1.9633 2.3269 2.3269 2.4588 2.4588 2.7387 2.7387 3.2107 3.2107 3.6671 3.6671 3.8636 3.8636 4.1626 4.1626 6.5998 6.5998 6.8876 6.8876 7.1284 7.1284 7.7250 7.7250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7929-0.3669 ( 4578 PWs) bands (ev): -6.0467 -6.0467 -6.0165 -6.0165 -5.6989 -5.6989 -5.5960 -5.5960 -5.4889 -5.4889 -0.9668 -0.9668 -0.8010 -0.8010 0.4735 0.4735 0.8226 0.8226 1.4462 1.4462 1.9415 1.9415 2.1581 2.1581 2.3261 2.3261 2.9980 2.9980 3.2549 3.2549 3.6988 3.6988 3.8060 3.8060 4.2435 4.2435 6.7121 6.7121 6.8402 6.8402 7.4573 7.4573 7.7645 7.7645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7419 0.1968 ( 4592 PWs) bands (ev): -6.0539 -6.0539 -6.0252 -6.0252 -5.6673 -5.6673 -5.6248 -5.6248 -5.4690 -5.4690 -1.0171 -1.0171 -0.8087 -0.8087 0.3793 0.3793 0.8943 0.8943 1.5229 1.5229 2.0783 2.0783 2.1274 2.1274 2.5142 2.5142 2.9629 2.9629 3.2515 3.2515 3.4273 3.4273 3.8645 3.8645 4.1620 4.1620 6.4750 6.4750 7.0658 7.0658 7.1028 7.1028 7.7927 7.7927 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7419 0.4981 ( 4596 PWs) bands (ev): -6.1144 -6.1144 -5.9206 -5.9206 -5.6943 -5.6943 -5.6360 -5.6360 -5.4820 -5.4820 -0.9253 -0.9253 -0.8538 -0.8538 0.4135 0.4135 0.8665 0.8665 1.4553 1.4553 1.9808 1.9808 2.2436 2.2436 2.5628 2.5628 2.7779 2.7779 3.2012 3.2012 3.5374 3.5374 3.7635 3.7635 4.2941 4.2941 6.5911 6.5911 6.9696 6.9696 7.1888 7.1888 7.7891 7.7891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0402 0.1312 ( 4587 PWs) bands (ev): -6.6313 -6.6313 -6.2713 -6.2713 -5.8905 -5.8905 -5.6348 -5.6348 -4.8392 -4.8392 -0.7000 -0.7000 -0.2557 -0.2557 0.8237 0.8237 1.0066 1.0066 1.2321 1.2321 2.0682 2.0682 2.1891 2.1891 2.5723 2.5723 2.9681 2.9681 3.3520 3.3520 3.7160 3.7160 3.8540 3.8540 4.2140 4.2140 6.3605 6.3605 6.9979 6.9979 7.2879 7.2879 8.0918 8.0918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0402 0.4325 ( 4584 PWs) bands (ev): -6.7161 -6.7161 -6.1518 -6.1518 -5.9429 -5.9429 -5.5914 -5.5914 -4.8197 -4.8197 -0.7509 -0.7509 -0.3573 -0.3573 0.6397 0.6397 0.8635 0.8635 1.2026 1.2026 1.8454 1.8454 2.5656 2.5656 2.7682 2.7682 3.1966 3.1966 3.3777 3.3777 3.7909 3.7909 4.1336 4.1336 4.3271 4.3271 6.5995 6.5995 7.0122 7.0122 7.2206 7.2206 7.6289 7.6289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0402-0.1702 ( 4593 PWs) bands (ev): -6.5915 -6.5915 -6.3310 -6.3310 -5.9166 -5.9166 -5.5852 -5.5852 -4.8405 -4.8405 -0.6579 -0.6579 -0.2869 -0.2869 0.7554 0.7554 1.0098 1.0098 1.2912 1.2912 1.9655 1.9655 2.2337 2.2337 2.6862 2.6862 3.0125 3.0125 3.3674 3.3674 3.5908 3.5908 3.7315 3.7315 4.1825 4.1825 6.7376 6.7376 7.1461 7.1461 7.4883 7.4884 7.7600 7.7601 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3384 0.0656 ( 4577 PWs) bands (ev): -7.1020 -7.1020 -6.7157 -6.7157 -6.1110 -6.1110 -5.9358 -5.9358 -4.1379 -4.1379 -0.0458 -0.0458 0.3424 0.3424 1.2543 1.2543 1.4920 1.4920 1.7149 1.7149 1.9004 1.9004 2.4673 2.4673 2.6648 2.6648 3.1503 3.1503 3.4474 3.4474 3.8701 3.8701 4.5087 4.5087 4.6890 4.6890 6.3423 6.3423 6.9651 6.9651 7.2134 7.2134 7.5638 7.5638 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3384 0.3669 ( 4566 PWs) bands (ev): -7.2120 -7.2120 -6.5462 -6.5462 -6.2865 -6.2865 -5.7329 -5.7329 -4.1691 -4.1691 -0.5221 -0.5221 0.1283 0.1283 1.0851 1.0851 1.4991 1.4991 1.9865 1.9865 2.4009 2.4009 2.6001 2.6001 2.9469 2.9469 3.3465 3.3465 3.6508 3.6508 3.9849 3.9849 4.3525 4.3525 4.5234 4.5234 6.3982 6.3982 6.5007 6.5007 7.3730 7.3730 7.7861 7.7861 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3384-0.2358 ( 4584 PWs) bands (ev): -7.1446 -7.1446 -6.6634 -6.6634 -6.2477 -6.2477 -5.7501 -5.7501 -4.1718 -4.1718 -0.2486 -0.2486 0.1728 0.1728 1.0733 1.0733 1.6073 1.6073 1.8665 1.8665 2.1703 2.1703 2.4715 2.4715 2.7397 2.7397 3.2050 3.2050 3.6502 3.6502 4.0418 4.0418 4.4333 4.4333 4.5774 4.5774 6.3004 6.3004 6.7761 6.7761 7.3458 7.3458 7.6849 7.6849 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1528 0.3935 ( 4564 PWs) bands (ev): -7.2630 -7.2630 -6.8883 -6.8883 -6.2237 -6.2237 -6.0759 -6.0759 -3.8808 -3.8808 0.2232 0.2232 0.3363 0.3363 1.1141 1.1141 1.8551 1.8551 2.0834 2.0834 2.5838 2.5838 2.6142 2.6142 2.9174 2.9174 3.3369 3.3369 3.5647 3.5647 4.4691 4.4691 4.7936 4.7936 4.8239 4.8239 5.9834 5.9834 6.2347 6.2347 6.8014 6.8014 6.9678 6.9678 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1528 0.6949 ( 4572 PWs) bands (ev): -7.3624 -7.3624 -6.7393 -6.7393 -6.4281 -6.4281 -5.8236 -5.8236 -3.9493 -3.9493 -0.4956 -0.4956 0.2867 0.2867 1.6798 1.6798 2.0264 2.0264 2.2683 2.2683 2.5416 2.5416 2.7253 2.7253 3.1278 3.1278 3.5756 3.5756 3.7098 3.7098 4.1458 4.1458 4.5234 4.5234 4.8750 4.8750 5.9252 5.9252 6.2662 6.2662 6.7923 6.7923 7.1217 7.1217 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.4819 ev ! total energy = -152.96808427 Ry Harris-Foulkes estimate = -152.96808428 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 16.15470095 Ry hartree contribution = 7.88481840 Ry xc contribution = -88.07433432 Ry ewald contribution = -88.93326931 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Al2Te5.save init_run : 2.66s CPU 2.75s WALL ( 1 calls) electrons : 77.45s CPU 78.52s WALL ( 1 calls) Called by init_run: wfcinit : 2.36s CPU 2.41s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 63.76s CPU 64.69s WALL ( 10 calls) sum_band : 12.68s CPU 12.77s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.05s CPU 0.05s WALL ( 10 calls) newd : 0.99s CPU 1.00s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.20s WALL ( 1176 calls) cegterg : 58.93s CPU 59.55s WALL ( 560 calls) Called by sum_band: sum_band:bec : 4.02s CPU 4.05s WALL ( 560 calls) addusdens : 0.46s CPU 0.45s WALL ( 10 calls) Called by *egterg: h_psi : 43.41s CPU 43.99s WALL ( 2380 calls) s_psi : 3.30s CPU 3.35s WALL ( 2380 calls) g_psi : 0.08s CPU 0.07s WALL ( 1764 calls) cdiaghg : 10.23s CPU 10.31s WALL ( 2268 calls) cegterg:over : 1.19s CPU 1.31s WALL ( 1764 calls) cegterg:upda : 1.22s CPU 1.17s WALL ( 1764 calls) cegterg:last : 0.40s CPU 0.39s WALL ( 560 calls) cdiaghg:chol : 0.63s CPU 0.63s WALL ( 2268 calls) cdiaghg:inve : 0.32s CPU 0.30s WALL ( 2268 calls) cdiaghg:para : 0.61s CPU 0.60s WALL ( 4536 calls) Called by h_psi: h_psi:vloc : 36.27s CPU 36.77s WALL ( 2380 calls) h_psi:vnl : 7.06s CPU 7.13s WALL ( 2380 calls) add_vuspsi : 3.89s CPU 3.92s WALL ( 2380 calls) General routines calbec : 4.23s CPU 4.28s WALL ( 2940 calls) fft : 0.10s CPU 0.11s WALL ( 304 calls) ffts : 0.00s CPU 0.02s WALL ( 80 calls) fftw : 40.15s CPU 40.56s WALL ( 326728 calls) interpolate : 0.02s CPU 0.05s WALL ( 80 calls) Parallel routines fft_scatter : 11.37s CPU 11.76s WALL ( 327112 calls) PWSCF : 1m24.01s CPU 1m28.09s WALL This run was terminated on: 19:16:31 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=