Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:24:49 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 band group 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 124 86 23 8393 4845 686 Max 125 87 24 8397 4872 691 Sum 4487 3113 843 302225 174881 24775 bravais-lattice index = 14 lattice parameter (alat) = 12.1264 a.u. unit-cell volume = 4149.0092 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 164.00 number of Kohn-Sham states= 196 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 265.0000 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)= 12.126372 celldm(2)= 1.446314 celldm(3)= 1.740044 celldm(4)= -0.266919 celldm(5)= -0.274659 celldm(6)= 0.010821 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.015650 1.446230 0.000000 ) a(3) = ( -0.477918 -0.459305 1.608846 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.010821 0.293967 ) b(2) = ( 0.000000 0.691453 0.197401 ) b(3) = ( 0.000000 0.000000 0.621564 ) PseudoPot. # 1 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 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. # 3 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Ta 13.00 180.94790 Ta( 1.00) Te 6.00 127.60000 Te( 1.00) Cl 7.00 35.45300 Cl( 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2071878), wk = 0.0740741 k( 3) = ( 0.0000000 0.2304843 0.0658004), wk = 0.0740741 k( 4) = ( 0.0000000 0.2304843 0.2729882), wk = 0.0740741 k( 5) = ( 0.0000000 0.2304843 -0.1413875), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0036072 0.0979891), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0036072 0.3051769), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0036072 -0.1091987), wk = 0.0740741 k( 9) = ( 0.3333333 0.2268772 0.1637895), wk = 0.0740741 k( 10) = ( 0.3333333 0.2268772 0.3709773), wk = 0.0740741 k( 11) = ( 0.3333333 0.2268772 -0.0433984), wk = 0.0740741 k( 12) = ( 0.3333333 -0.2340915 0.0321887), wk = 0.0740741 k( 13) = ( 0.3333333 -0.2340915 0.2393766), wk = 0.0740741 k( 14) = ( 0.3333333 -0.2340915 -0.1749991), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 302225 G-vectors FFT dimensions: ( 64, 96, 120) Smooth grid: 174881 G-vectors FFT dimensions: ( 54, 75, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.67 Mb ( 1228, 196) NL pseudopotentials 7.01 Mb ( 614, 748) Each V/rho on FFT grid 0.38 Mb ( 24576) Each G-vector array 0.06 Mb ( 8397) G-vector shells 0.06 Mb ( 8397) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 14.69 Mb ( 1228, 784) Each subspace H/S matrix 0.59 Mb ( 196, 196) Each matrix 4.47 Mb ( 748, 2, 196) Arrays for rho mixing 3.00 Mb ( 24576, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 163.99779, renormalised to 164.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 15.5 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 47.8 secs total energy = -961.78455465 Ry Harris-Foulkes estimate = -963.25264913 Ry estimated scf accuracy < 1.92478080 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 3.0 total cpu time spent up to now is 85.6 secs total energy = -961.08309680 Ry Harris-Foulkes estimate = -963.99204122 Ry estimated scf accuracy < 8.07157858 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 3.0 total cpu time spent up to now is 119.7 secs total energy = -962.67697378 Ry Harris-Foulkes estimate = -962.95357982 Ry estimated scf accuracy < 0.79843251 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-04, avg # of iterations = 2.0 total cpu time spent up to now is 146.5 secs total energy = -962.76693498 Ry Harris-Foulkes estimate = -962.78577334 Ry estimated scf accuracy < 0.05820401 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-05, avg # of iterations = 3.4 total cpu time spent up to now is 182.3 secs total energy = -962.77620799 Ry Harris-Foulkes estimate = -962.77972745 Ry estimated scf accuracy < 0.00775842 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-06, avg # of iterations = 2.1 total cpu time spent up to now is 213.8 secs total energy = -962.77755163 Ry Harris-Foulkes estimate = -962.77854188 Ry estimated scf accuracy < 0.00229383 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-06, avg # of iterations = 2.0 total cpu time spent up to now is 243.1 secs total energy = -962.77796370 Ry Harris-Foulkes estimate = -962.77814062 Ry estimated scf accuracy < 0.00037016 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-07, avg # of iterations = 2.0 total cpu time spent up to now is 273.6 secs total energy = -962.77804385 Ry Harris-Foulkes estimate = -962.77809576 Ry estimated scf accuracy < 0.00011975 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-08, avg # of iterations = 2.0 total cpu time spent up to now is 303.8 secs total energy = -962.77806635 Ry Harris-Foulkes estimate = -962.77807330 Ry estimated scf accuracy < 0.00001567 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 333.0 secs total energy = -962.77806952 Ry Harris-Foulkes estimate = -962.77806999 Ry estimated scf accuracy < 0.00000127 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-10, avg # of iterations = 2.0 total cpu time spent up to now is 364.2 secs total energy = -962.77806975 Ry Harris-Foulkes estimate = -962.77806981 Ry estimated scf accuracy < 0.00000015 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-11, avg # of iterations = 2.0 total cpu time spent up to now is 395.0 secs total energy = -962.77806978 Ry Harris-Foulkes estimate = -962.77806979 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-11, avg # of iterations = 2.0 total cpu time spent up to now is 426.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21861 PWs) bands (ev): -66.1133 -66.1133 -66.1133 -66.1133 -38.9582 -38.9582 -38.9582 -38.9582 -30.2573 -30.2573 -30.2572 -30.2572 -30.2374 -30.2374 -30.2373 -30.2373 -13.9767 -13.9767 -13.9227 -13.9227 -12.4376 -12.4376 -12.3687 -12.3687 -12.2912 -12.2912 -12.2744 -12.2744 -12.2505 -12.2505 -12.1623 -12.1623 -11.6659 -11.6659 -11.6548 -11.6548 -11.5974 -11.5974 -11.5698 -11.5698 -11.5094 -11.5094 -11.4413 -11.4413 -11.3639 -11.3639 -11.3597 -11.3597 -11.3135 -11.3135 -11.2861 -11.2861 -8.1117 -8.1117 -8.0365 -8.0365 -3.0500 -3.0500 -3.0383 -3.0383 -2.8043 -2.8043 -2.8000 -2.8000 -2.5840 -2.5840 -2.4960 -2.4960 -1.8816 -1.8816 -1.7497 -1.7497 -1.5636 -1.5636 -1.5084 -1.5084 -1.3739 -1.3739 -1.2725 -1.2725 -1.2687 -1.2687 -1.1197 -1.1197 -1.0119 -1.0119 -0.9364 -0.9364 -0.8785 -0.8785 -0.7736 -0.7736 -0.7641 -0.7641 -0.6460 -0.6460 -0.6202 -0.6202 -0.4854 -0.4854 -0.4625 -0.4625 -0.3718 -0.3718 -0.2379 -0.2379 -0.1184 -0.1184 -0.0527 -0.0527 0.0506 0.0506 0.1110 0.1110 0.2181 0.2181 0.3464 0.3464 0.3692 0.3692 0.4504 0.4504 0.5723 0.5723 0.6184 0.6184 0.6815 0.6815 0.6818 0.6818 0.8079 0.8079 0.8607 0.8607 0.8916 0.8916 0.9319 0.9319 0.9931 0.9931 1.0132 1.0132 1.0974 1.0974 1.1932 1.1932 1.1991 1.1991 1.2714 1.2714 1.3271 1.3271 1.4428 1.4428 1.4767 1.4767 1.5060 1.5060 1.5712 1.5712 1.6616 1.6616 1.6794 1.6794 4.5718 4.5718 4.5854 4.5854 4.7007 4.7007 4.7560 4.7560 4.9778 4.9778 5.0300 5.0300 5.2157 5.2157 5.3084 5.3084 5.5639 5.5639 5.6890 5.6890 5.7639 5.7639 5.7849 5.7849 7.7944 7.7944 7.9054 7.9054 8.0707 8.0707 8.2128 8.2128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2072 ( 21812 PWs) bands (ev): -66.1133 -66.1133 -66.1133 -66.1133 -38.9581 -38.9581 -38.9581 -38.9581 -30.2572 -30.2572 -30.2572 -30.2572 -30.2373 -30.2373 -30.2373 -30.2373 -13.9673 -13.9673 -13.9320 -13.9320 -12.4359 -12.4359 -12.3948 -12.3948 -12.2898 -12.2898 -12.2792 -12.2792 -12.2140 -12.2140 -12.1717 -12.1717 -11.6689 -11.6689 -11.6499 -11.6499 -11.6054 -11.6054 -11.5444 -11.5444 -11.5000 -11.5000 -11.4592 -11.4592 -11.3702 -11.3702 -11.3650 -11.3650 -11.3178 -11.3178 -11.2802 -11.2802 -8.0989 -8.0989 -8.0519 -8.0519 -3.0583 -3.0583 -3.0187 -3.0187 -2.8150 -2.8150 -2.7800 -2.7800 -2.5402 -2.5402 -2.4930 -2.4930 -2.0218 -2.0218 -1.6297 -1.6297 -1.5463 -1.5463 -1.5063 -1.5063 -1.4093 -1.4093 -1.3272 -1.3272 -1.2539 -1.2539 -1.1380 -1.1380 -1.0809 -1.0809 -0.9779 -0.9779 -0.8494 -0.8494 -0.8023 -0.8023 -0.7034 -0.7034 -0.6596 -0.6596 -0.5527 -0.5527 -0.4966 -0.4966 -0.4205 -0.4205 -0.3586 -0.3586 -0.2184 -0.2184 -0.1686 -0.1686 -0.0636 -0.0636 0.0133 0.0133 0.1654 0.1654 0.2210 0.2210 0.3273 0.3273 0.4064 0.4064 0.4850 0.4850 0.5214 0.5214 0.6220 0.6220 0.6605 0.6605 0.6939 0.6939 0.7818 0.7818 0.8211 0.8211 0.9019 0.9019 0.9268 0.9268 1.0234 1.0234 1.0889 1.0889 1.1380 1.1380 1.1613 1.1613 1.2049 1.2049 1.2529 1.2529 1.3075 1.3075 1.4144 1.4144 1.4567 1.4567 1.5494 1.5494 1.5704 1.5704 1.6683 1.6683 1.6913 1.6913 4.5191 4.5191 4.6264 4.6264 4.6875 4.6875 4.7673 4.7673 4.9097 4.9097 5.0276 5.0276 5.2470 5.2470 5.2983 5.2983 5.5500 5.5500 5.6606 5.6606 5.7775 5.7775 5.8099 5.8099 7.7471 7.7471 7.9452 7.9452 8.0986 8.0986 8.1622 8.1622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2305 0.0658 ( 21842 PWs) bands (ev): -66.1133 -66.1133 -66.1133 -66.1133 -38.9582 -38.9582 -38.9581 -38.9581 -30.2572 -30.2572 -30.2572 -30.2572 -30.2374 -30.2374 -30.2373 -30.2373 -13.9627 -13.9627 -13.9352 -13.9352 -12.4263 -12.4263 -12.3945 -12.3945 -12.3000 -12.3000 -12.2737 -12.2737 -12.2348 -12.2348 -12.1702 -12.1702 -11.6739 -11.6739 -11.6422 -11.6422 -11.6014 -11.6014 -11.5498 -11.5498 -11.5028 -11.5028 -11.4577 -11.4577 -11.3613 -11.3613 -11.3544 -11.3544 -11.3165 -11.3165 -11.2847 -11.2847 -8.1044 -8.1044 -8.0509 -8.0509 -3.0700 -3.0700 -3.0143 -3.0143 -2.8257 -2.8257 -2.7732 -2.7732 -2.5862 -2.5862 -2.5177 -2.5177 -1.9252 -1.9252 -1.5782 -1.5782 -1.5094 -1.5094 -1.4760 -1.4760 -1.4320 -1.4320 -1.3083 -1.3083 -1.2275 -1.2275 -1.1885 -1.1885 -1.1147 -1.1147 -0.9907 -0.9907 -0.8516 -0.8516 -0.7887 -0.7887 -0.7397 -0.7397 -0.6618 -0.6618 -0.5866 -0.5866 -0.4927 -0.4927 -0.4032 -0.4032 -0.3392 -0.3392 -0.2391 -0.2391 -0.1929 -0.1929 -0.0980 -0.0980 0.0484 0.0484 0.0914 0.0914 0.2658 0.2658 0.3209 0.3209 0.4183 0.4183 0.4805 0.4805 0.5375 0.5375 0.5914 0.5914 0.6524 0.6524 0.6942 0.6942 0.7405 0.7405 0.8201 0.8201 0.9610 0.9610 0.9914 0.9914 1.0255 1.0255 1.0833 1.0833 1.1270 1.1270 1.1672 1.1672 1.2123 1.2123 1.2534 1.2534 1.2865 1.2865 1.4082 1.4082 1.4827 1.4827 1.5275 1.5275 1.5589 1.5589 1.6267 1.6267 1.7358 1.7358 4.5495 4.5495 4.6342 4.6342 4.6828 4.6828 4.7673 4.7673 4.9357 4.9357 5.0066 5.0066 5.2175 5.2175 5.2841 5.2841 5.6178 5.6178 5.6674 5.6674 5.7283 5.7283 5.7598 5.7598 7.8472 7.8472 7.9940 7.9940 8.0485 8.0485 8.1449 8.1449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2305 0.2730 ( 21857 PWs) bands (ev): -66.1133 -66.1133 -66.1133 -66.1133 -38.9582 -38.9582 -38.9581 -38.9581 -30.2573 -30.2573 -30.2572 -30.2572 -30.2374 -30.2374 -30.2373 -30.2373 -13.9574 -13.9574 -13.9398 -13.9398 -12.4549 -12.4549 -12.3790 -12.3790 -12.3162 -12.3162 -12.2722 -12.2722 -12.2201 -12.2201 -12.1523 -12.1523 -11.6726 -11.6726 -11.6440 -11.6440 -11.6046 -11.6046 -11.5453 -11.5453 -11.5025 -11.5025 -11.4586 -11.4586 -11.3702 -11.3702 -11.3560 -11.3560 -11.3175 -11.3175 -11.2780 -11.2780 -8.1079 -8.1079 -8.0503 -8.0503 -3.0626 -3.0626 -3.0094 -3.0094 -2.8173 -2.8173 -2.7692 -2.7692 -2.5583 -2.5583 -2.5202 -2.5202 -1.9914 -1.9914 -1.5804 -1.5804 -1.5226 -1.5226 -1.4567 -1.4567 -1.4262 -1.4262 -1.3096 -1.3096 -1.2143 -1.2143 -1.1768 -1.1768 -1.1483 -1.1483 -0.9402 -0.9402 -0.8936 -0.8936 -0.8360 -0.8360 -0.7631 -0.7631 -0.6540 -0.6540 -0.5466 -0.5466 -0.4773 -0.4773 -0.3796 -0.3796 -0.3463 -0.3463 -0.2886 -0.2886 -0.1668 -0.1668 -0.1311 -0.1311 0.0142 0.0142 0.1728 0.1728 0.2879 0.2879 0.3388 0.3388 0.3752 0.3752 0.5017 0.5017 0.5567 0.5567 0.5964 0.5964 0.6636 0.6636 0.7044 0.7044 0.7358 0.7358 0.8496 0.8496 0.8883 0.8883 0.9500 0.9500 0.9825 0.9825 1.0902 1.0902 1.1441 1.1441 1.1743 1.1743 1.2193 1.2193 1.2624 1.2624 1.3453 1.3453 1.3838 1.3838 1.4309 1.4309 1.5372 1.5372 1.6024 1.6024 1.6582 1.6582 1.7300 1.7300 4.5233 4.5233 4.6438 4.6438 4.6887 4.6887 4.7571 4.7571 4.9019 4.9019 4.9886 4.9886 5.2236 5.2236 5.2906 5.2906 5.5805 5.5805 5.6780 5.6780 5.7272 5.7272 5.7805 5.7805 7.7955 7.7955 8.0196 8.0196 8.0953 8.0953 8.1314 8.1314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2305-0.1414 ( 21857 PWs) bands (ev): -66.1133 -66.1133 -66.1133 -66.1133 -38.9582 -38.9582 -38.9581 -38.9581 -30.2573 -30.2573 -30.2572 -30.2572 -30.2373 -30.2373 -30.2373 -30.2373 -13.9677 -13.9677 -13.9289 -13.9289 -12.4681 -12.4681 -12.3626 -12.3626 -12.3223 -12.3223 -12.2731 -12.2731 -12.2298 -12.2298 -12.1338 -12.1338 -11.6696 -11.6696 -11.6493 -11.6493 -11.5998 -11.5998 -11.5598 -11.5598 -11.5198 -11.5198 -11.4370 -11.4370 -11.3747 -11.3747 -11.3567 -11.3567 -11.3115 -11.3115 -11.2763 -11.2763 -8.1214 -8.1214 -8.0372 -8.0372 -3.0532 -3.0532 -3.0159 -3.0159 -2.8121 -2.8121 -2.7741 -2.7741 -2.5815 -2.5815 -2.5235 -2.5235 -1.9340 -1.9340 -1.6169 -1.6169 -1.5080 -1.5080 -1.4872 -1.4872 -1.4320 -1.4320 -1.2770 -1.2770 -1.2336 -1.2336 -1.1295 -1.1295 -1.0615 -1.0615 -1.0471 -1.0471 -0.9489 -0.9489 -0.8191 -0.8191 -0.7728 -0.7728 -0.6330 -0.6330 -0.5493 -0.5493 -0.4661 -0.4661 -0.3696 -0.3696 -0.3121 -0.3121 -0.2774 -0.2774 -0.2088 -0.2088 -0.1292 -0.1292 -0.0218 -0.0218 0.1501 0.1501 0.2434 0.2434 0.3802 0.3802 0.4533 0.4533 0.4835 0.4835 0.5193 0.5193 0.5714 0.5714 0.7127 0.7127 0.7603 0.7603 0.7788 0.7788 0.7981 0.7981 0.8804 0.8804 0.9414 0.9414 0.9949 0.9949 1.0596 1.0596 1.0992 1.0992 1.2081 1.2081 1.2341 1.2341 1.2642 1.2642 1.3227 1.3227 1.3900 1.3900 1.4072 1.4072 1.5248 1.5248 1.5975 1.5975 1.6798 1.6798 1.7492 1.7492 4.5861 4.5861 4.6309 4.6309 4.6597 4.6597 4.7159 4.7159 4.9297 4.9297 4.9658 4.9658 5.2340 5.2340 5.3150 5.3150 5.6042 5.6042 5.6685 5.6685 5.7169 5.7169 5.7546 5.7546 7.8356 7.8356 7.9897 7.9897 8.0683 8.0683 8.1605 8.1605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0036 0.0980 ( 21880 PWs) bands (ev): -66.1133 -66.1133 -66.1133 -66.1133 -38.9582 -38.9582 -38.9582 -38.9582 -30.2573 -30.2573 -30.2573 -30.2573 -30.2373 -30.2373 -30.2373 -30.2373 -13.9479 -13.9479 -13.9085 -13.9085 -12.4179 -12.4179 -12.3953 -12.3953 -12.3401 -12.3401 -12.3189 -12.3189 -12.1700 -12.1700 -12.1112 -12.1112 -11.7123 -11.7123 -11.6652 -11.6652 -11.6104 -11.6104 -11.5571 -11.5571 -11.5013 -11.5013 -11.4578 -11.4578 -11.3914 -11.3914 -11.3744 -11.3744 -11.3416 -11.3416 -11.3006 -11.3006 -8.0719 -8.0719 -8.0074 -8.0074 -3.0557 -3.0557 -3.0003 -3.0003 -2.7965 -2.7965 -2.7663 -2.7663 -2.4985 -2.4985 -2.4512 -2.4512 -1.9503 -1.9503 -1.8482 -1.8482 -1.5349 -1.5349 -1.4657 -1.4657 -1.4000 -1.4000 -1.3419 -1.3419 -1.1831 -1.1831 -1.1704 -1.1704 -1.0076 -1.0076 -0.9148 -0.9148 -0.8721 -0.8721 -0.8200 -0.8200 -0.6629 -0.6629 -0.5873 -0.5873 -0.4814 -0.4814 -0.4261 -0.4261 -0.3459 -0.3459 -0.3018 -0.3018 -0.2690 -0.2690 -0.0890 -0.0890 -0.0312 -0.0312 0.0031 0.0031 0.1031 0.1031 0.2124 0.2124 0.2989 0.2989 0.3384 0.3384 0.4256 0.4256 0.5285 0.5285 0.5668 0.5668 0.6538 0.6538 0.7263 0.7263 0.7870 0.7870 0.8060 0.8060 0.8812 0.8812 0.9214 0.9214 0.9562 0.9562 1.0242 1.0242 1.0901 1.0901 1.1054 1.1054 1.1690 1.1690 1.2144 1.2144 1.2861 1.2861 1.3358 1.3358 1.4507 1.4507 1.4825 1.4825 1.5293 1.5293 1.6517 1.6517 1.7654 1.7654 4.4592 4.4592 4.6487 4.6487 4.6988 4.6988 4.7666 4.7666 4.9613 4.9613 5.0724 5.0724 5.2222 5.2222 5.2979 5.2979 5.5675 5.5675 5.6559 5.6559 5.7573 5.7573 5.8344 5.8344 7.8205 7.8205 7.9438 7.9438 7.9823 7.9823 8.1058 8.1058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0036 0.3052 ( 21866 PWs) bands (ev): -66.1133 -66.1133 -66.1133 -66.1133 -38.9582 -38.9582 -38.9582 -38.9582 -30.2573 -30.2573 -30.2573 -30.2573 -30.2373 -30.2373 -30.2373 -30.2373 -13.9383 -13.9383 -13.9183 -13.9183 -12.4093 -12.4093 -12.3977 -12.3977 -12.3437 -12.3437 -12.3251 -12.3251 -12.1585 -12.1585 -12.1197 -12.1197 -11.7126 -11.7126 -11.6645 -11.6645 -11.6184 -11.6184 -11.5461 -11.5461 -11.4984 -11.4984 -11.4648 -11.4648 -11.3893 -11.3893 -11.3781 -11.3781 -11.3365 -11.3365 -11.3020 -11.3020 -8.0541 -8.0541 -8.0261 -8.0261 -3.0567 -3.0567 -2.9993 -2.9993 -2.8029 -2.8029 -2.7726 -2.7726 -2.4819 -2.4819 -2.4495 -2.4495 -1.9861 -1.9861 -1.8025 -1.8025 -1.5847 -1.5847 -1.5219 -1.5219 -1.3866 -1.3866 -1.2801 -1.2801 -1.2088 -1.2088 -1.1292 -1.1292 -1.0277 -1.0277 -0.9158 -0.9158 -0.8346 -0.8346 -0.7473 -0.7473 -0.7080 -0.7080 -0.5922 -0.5922 -0.4922 -0.4922 -0.4421 -0.4421 -0.3511 -0.3511 -0.2718 -0.2718 -0.2280 -0.2280 -0.1014 -0.1014 -0.0836 -0.0836 -0.0386 -0.0386 0.0878 0.0878 0.2182 0.2182 0.3166 0.3166 0.3891 0.3891 0.4627 0.4627 0.5232 0.5232 0.5461 0.5461 0.6829 0.6829 0.7430 0.7430 0.7535 0.7535 0.7946 0.7946 0.8343 0.8343 0.9409 0.9409 0.9701 0.9701 1.0057 1.0057 1.0651 1.0651 1.1100 1.1100 1.1656 1.1656 1.2131 1.2131 1.2613 1.2613 1.4227 1.4227 1.4550 1.4550 1.4857 1.4857 1.5175 1.5175 1.5706 1.5706 1.7960 1.7960 4.4839 4.4839 4.6215 4.6215 4.6894 4.6894 4.7938 4.7938 4.9491 4.9491 5.0531 5.0531 5.2225 5.2225 5.3095 5.3095 5.5743 5.5743 5.6511 5.6511 5.7624 5.7624 5.8242 5.8242 7.7962 7.7962 7.9009 7.9009 8.0223 8.0223 8.1416 8.1416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0036-0.1092 ( 21848 PWs) bands (ev): -66.1133 -66.1133 -66.1133 -66.1133 -38.9582 -38.9582 -38.9581 -38.9581 -30.2573 -30.2573 -30.2573 -30.2573 -30.2373 -30.2373 -30.2373 -30.2373 -13.9429 -13.9429 -13.9141 -13.9141 -12.4100 -12.4100 -12.3682 -12.3682 -12.3473 -12.3473 -12.3413 -12.3413 -12.1645 -12.1645 -12.1222 -12.1222 -11.7155 -11.7155 -11.6650 -11.6650 -11.6161 -11.6161 -11.5578 -11.5578 -11.5047 -11.5047 -11.4540 -11.4540 -11.3940 -11.3940 -11.3743 -11.3743 -11.3253 -11.3253 -11.3046 -11.3046 -8.0593 -8.0593 -8.0185 -8.0185 -3.0605 -3.0605 -3.0062 -3.0062 -2.8105 -2.8105 -2.7770 -2.7770 -2.5032 -2.5032 -2.4564 -2.4564 -1.9427 -1.9427 -1.8485 -1.8485 -1.5779 -1.5779 -1.5670 -1.5670 -1.3873 -1.3873 -1.2531 -1.2531 -1.1642 -1.1642 -1.0424 -1.0424 -1.0143 -1.0143 -0.9547 -0.9547 -0.8432 -0.8432 -0.7359 -0.7359 -0.6513 -0.6513 -0.5756 -0.5756 -0.5010 -0.5010 -0.3972 -0.3972 -0.3436 -0.3436 -0.3200 -0.3200 -0.2670 -0.2670 -0.1307 -0.1307 -0.0899 -0.0899 -0.0423 -0.0423 0.1525 0.1525 0.1850 0.1850 0.2998 0.2998 0.4081 0.4081 0.5019 0.5019 0.5475 0.5475 0.5587 0.5587 0.6267 0.6267 0.7001 0.7001 0.7232 0.7232 0.7852 0.7852 0.8537 0.8537 0.9175 0.9175 0.9777 0.9777 0.9889 0.9889 1.0593 1.0593 1.0936 1.0936 1.1373 1.1373 1.2194 1.2194 1.2765 1.2765 1.3843 1.3843 1.4424 1.4424 1.4702 1.4702 1.5455 1.5455 1.6142 1.6142 1.7873 1.7873 4.5346 4.5346 4.6490 4.6490 4.7068 4.7068 4.7750 4.7750 4.9538 4.9538 5.0356 5.0356 5.2206 5.2206 5.3025 5.3025 5.5810 5.5810 5.6349 5.6349 5.7785 5.7785 5.8184 5.8184 7.7970 7.7970 7.9447 7.9447 8.0437 8.0437 8.0882 8.0882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2269 0.1638 ( 21882 PWs) bands (ev): -66.1133 -66.1133 -66.1133 -66.1133 -38.9582 -38.9582 -38.9582 -38.9582 -30.2573 -30.2573 -30.2573 -30.2573 -30.2374 -30.2374 -30.2373 -30.2373 -13.9356 -13.9356 -13.9205 -13.9205 -12.4126 -12.4126 -12.3891 -12.3891 -12.3384 -12.3384 -12.3204 -12.3204 -12.1696 -12.1696 -12.1343 -12.1343 -11.7146 -11.7146 -11.6585 -11.6585 -11.6101 -11.6101 -11.5516 -11.5516 -11.4987 -11.4987 -11.4676 -11.4676 -11.3941 -11.3941 -11.3694 -11.3694 -11.3351 -11.3351 -11.3007 -11.3007 -8.0525 -8.0525 -8.0265 -8.0265 -3.0590 -3.0590 -3.0093 -3.0093 -2.8093 -2.8093 -2.7673 -2.7673 -2.4986 -2.4986 -2.4216 -2.4216 -1.8997 -1.8997 -1.7890 -1.7890 -1.5930 -1.5930 -1.4627 -1.4627 -1.4119 -1.4119 -1.3886 -1.3886 -1.1646 -1.1646 -1.1216 -1.1216 -1.0496 -1.0496 -0.9597 -0.9597 -0.8539 -0.8539 -0.8053 -0.8053 -0.7502 -0.7502 -0.6187 -0.6187 -0.5507 -0.5507 -0.5002 -0.5002 -0.3694 -0.3694 -0.2716 -0.2716 -0.1913 -0.1913 -0.0937 -0.0937 -0.0319 -0.0319 0.0211 0.0211 0.1546 0.1546 0.2226 0.2226 0.3580 0.3580 0.3962 0.3962 0.5122 0.5122 0.5668 0.5668 0.5892 0.5892 0.6108 0.6108 0.7114 0.7114 0.7984 0.7984 0.8237 0.8237 0.8481 0.8481 0.8902 0.8902 0.9354 0.9354 1.0140 1.0140 1.0628 1.0628 1.1093 1.1093 1.1570 1.1570 1.2258 1.2258 1.2693 1.2693 1.3970 1.3970 1.4480 1.4480 1.4825 1.4825 1.5262 1.5262 1.6200 1.6200 1.7418 1.7418 4.4871 4.4871 4.6098 4.6098 4.6723 4.6723 4.7915 4.7915 4.9486 4.9486 5.0670 5.0670 5.2057 5.2057 5.3288 5.3288 5.6152 5.6152 5.6674 5.6674 5.7483 5.7483 5.8003 5.8003 7.8340 7.8340 7.8615 7.8615 8.0122 8.0122 8.1290 8.1290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2269 0.3710 ( 21886 PWs) bands (ev): -66.1133 -66.1133 -66.1133 -66.1133 -38.9582 -38.9582 -38.9582 -38.9582 -30.2573 -30.2573 -30.2573 -30.2573 -30.2374 -30.2374 -30.2373 -30.2373 -13.9355 -13.9355 -13.9203 -13.9203 -12.4277 -12.4277 -12.3680 -12.3680 -12.3481 -12.3481 -12.3215 -12.3215 -12.1815 -12.1815 -12.1135 -12.1135 -11.7165 -11.7165 -11.6596 -11.6596 -11.6141 -11.6141 -11.5546 -11.5546 -11.5094 -11.5094 -11.4559 -11.4559 -11.3975 -11.3975 -11.3690 -11.3690 -11.3296 -11.3296 -11.2979 -11.2979 -8.0617 -8.0617 -8.0184 -8.0184 -3.0622 -3.0622 -3.0071 -3.0071 -2.8152 -2.8152 -2.7697 -2.7697 -2.4861 -2.4861 -2.4240 -2.4240 -1.8973 -1.8973 -1.8126 -1.8126 -1.5384 -1.5384 -1.5148 -1.5148 -1.4713 -1.4713 -1.3719 -1.3719 -1.1427 -1.1427 -1.1104 -1.1104 -1.0495 -1.0495 -1.0104 -1.0104 -0.8487 -0.8487 -0.7733 -0.7733 -0.6975 -0.6975 -0.5771 -0.5771 -0.5126 -0.5126 -0.4317 -0.4317 -0.3513 -0.3513 -0.2990 -0.2990 -0.2117 -0.2117 -0.1339 -0.1339 -0.0755 -0.0755 0.0045 0.0045 0.1398 0.1398 0.2318 0.2318 0.3339 0.3339 0.4207 0.4207 0.4630 0.4630 0.5435 0.5435 0.5764 0.5764 0.6513 0.6513 0.7260 0.7260 0.7731 0.7731 0.8161 0.8161 0.8708 0.8708 0.9066 0.9066 0.9466 0.9466 0.9959 0.9959 1.0613 1.0613 1.1014 1.1014 1.1836 1.1836 1.2269 1.2269 1.2498 1.2498 1.3971 1.3971 1.4525 1.4525 1.4882 1.4882 1.5194 1.5194 1.5913 1.5913 1.7664 1.7664 4.4969 4.4969 4.6148 4.6148 4.6830 4.6830 4.7725 4.7725 4.9755 4.9755 5.0361 5.0361 5.2277 5.2277 5.3150 5.3150 5.6149 5.6149 5.6586 5.6586 5.7446 5.7446 5.7978 5.7978 7.7752 7.7752 7.9292 7.9292 8.0155 8.0155 8.1174 8.1174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2269-0.0434 ( 21856 PWs) bands (ev): -66.1133 -66.1133 -66.1133 -66.1133 -38.9582 -38.9582 -38.9582 -38.9582 -30.2573 -30.2573 -30.2573 -30.2573 -30.2373 -30.2373 -30.2373 -30.2373 -13.9425 -13.9425 -13.9136 -13.9136 -12.4206 -12.4206 -12.3780 -12.3780 -12.3358 -12.3358 -12.3146 -12.3146 -12.1879 -12.1879 -12.1265 -12.1265 -11.7139 -11.7139 -11.6606 -11.6606 -11.6087 -11.6087 -11.5595 -11.5595 -11.5084 -11.5084 -11.4607 -11.4607 -11.4007 -11.4007 -11.3792 -11.3792 -11.3200 -11.3200 -11.2895 -11.2895 -8.0716 -8.0716 -8.0061 -8.0061 -3.0658 -3.0658 -3.0120 -3.0120 -2.8279 -2.8279 -2.7754 -2.7754 -2.4889 -2.4889 -2.4405 -2.4405 -1.8938 -1.8938 -1.8155 -1.8155 -1.5815 -1.5815 -1.5156 -1.5156 -1.4573 -1.4573 -1.3360 -1.3360 -1.1885 -1.1885 -1.0802 -1.0802 -0.9934 -0.9934 -0.9682 -0.9682 -0.8424 -0.8424 -0.7384 -0.7384 -0.6303 -0.6303 -0.5545 -0.5545 -0.4915 -0.4915 -0.4468 -0.4468 -0.3935 -0.3935 -0.3125 -0.3125 -0.2840 -0.2840 -0.1311 -0.1311 -0.0645 -0.0645 -0.0263 -0.0263 0.2001 0.2001 0.2494 0.2494 0.3100 0.3100 0.3955 0.3955 0.4399 0.4399 0.5470 0.5470 0.5872 0.5872 0.6086 0.6086 0.7250 0.7250 0.7492 0.7492 0.7712 0.7712 0.8705 0.8705 0.9122 0.9122 0.9515 0.9515 0.9845 0.9845 1.0902 1.0902 1.1364 1.1364 1.1695 1.1695 1.1965 1.1965 1.2600 1.2600 1.3752 1.3752 1.4611 1.4611 1.4954 1.4954 1.5336 1.5336 1.5954 1.5954 1.7479 1.7479 4.5247 4.5247 4.6161 4.6161 4.7064 4.7064 4.7808 4.7808 4.9728 4.9728 5.0180 5.0180 5.2213 5.2213 5.3337 5.3337 5.6246 5.6246 5.6680 5.6680 5.7249 5.7249 5.7941 5.7941 7.8137 7.8137 7.8786 7.8786 8.0619 8.0619 8.0934 8.0934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2341 0.0322 ( 21871 PWs) bands (ev): -66.1133 -66.1133 -66.1133 -66.1133 -38.9582 -38.9582 -38.9582 -38.9582 -30.2573 -30.2573 -30.2573 -30.2573 -30.2374 -30.2374 -30.2373 -30.2373 -13.9402 -13.9402 -13.9158 -13.9158 -12.4151 -12.4151 -12.3696 -12.3696 -12.3494 -12.3494 -12.3089 -12.3089 -12.2011 -12.2011 -12.1242 -12.1242 -11.7212 -11.7212 -11.6572 -11.6572 -11.6090 -11.6090 -11.5551 -11.5551 -11.5071 -11.5071 -11.4553 -11.4553 -11.3899 -11.3899 -11.3670 -11.3670 -11.3329 -11.3329 -11.3011 -11.3011 -8.0607 -8.0607 -8.0181 -8.0181 -3.0643 -3.0643 -3.0237 -3.0237 -2.8176 -2.8176 -2.7742 -2.7742 -2.5348 -2.5348 -2.4502 -2.4502 -1.8530 -1.8530 -1.8111 -1.8111 -1.5563 -1.5563 -1.4587 -1.4587 -1.4110 -1.4110 -1.3662 -1.3662 -1.1508 -1.1508 -1.0876 -1.0876 -1.0237 -1.0237 -0.9438 -0.9438 -0.8452 -0.8452 -0.7607 -0.7607 -0.7154 -0.7154 -0.6087 -0.6087 -0.5211 -0.5211 -0.4481 -0.4481 -0.3885 -0.3885 -0.2805 -0.2805 -0.2456 -0.2456 -0.1678 -0.1678 -0.1003 -0.1003 0.0530 0.0530 0.1662 0.1662 0.2433 0.2433 0.3497 0.3497 0.3960 0.3960 0.4616 0.4616 0.4807 0.4807 0.5703 0.5703 0.6568 0.6568 0.7280 0.7280 0.7725 0.7725 0.8163 0.8163 0.8634 0.8634 0.9090 0.9090 0.9734 0.9734 1.0076 1.0076 1.0522 1.0522 1.1239 1.1239 1.1468 1.1468 1.2057 1.2057 1.2453 1.2453 1.3274 1.3274 1.4558 1.4558 1.4883 1.4883 1.5423 1.5423 1.6333 1.6333 1.7360 1.7360 4.5480 4.5480 4.5997 4.5997 4.7188 4.7188 4.7855 4.7855 4.9836 4.9836 5.0499 5.0499 5.2151 5.2151 5.2962 5.2962 5.5945 5.5945 5.6304 5.6304 5.7407 5.7407 5.8058 5.8058 7.8560 7.8560 7.9068 7.9068 8.0380 8.0380 8.0920 8.0920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2341 0.2394 ( 21866 PWs) bands (ev): -66.1133 -66.1133 -66.1133 -66.1133 -38.9582 -38.9582 -38.9582 -38.9582 -30.2573 -30.2573 -30.2573 -30.2573 -30.2373 -30.2373 -30.2373 -30.2373 -13.9417 -13.9417 -13.9138 -13.9138 -12.4262 -12.4262 -12.3737 -12.3737 -12.3439 -12.3439 -12.2998 -12.2998 -12.2055 -12.2055 -12.1186 -12.1186 -11.7183 -11.7183 -11.6595 -11.6595 -11.6086 -11.6086 -11.5555 -11.5555 -11.5025 -11.5025 -11.4610 -11.4610 -11.4024 -11.4024 -11.3707 -11.3707 -11.3278 -11.3278 -11.2895 -11.2895 -8.0737 -8.0737 -8.0061 -8.0061 -3.0691 -3.0691 -3.0180 -3.0180 -2.8282 -2.8282 -2.7732 -2.7732 -2.5136 -2.5136 -2.4569 -2.4569 -1.9402 -1.9402 -1.7511 -1.7511 -1.5701 -1.5701 -1.5017 -1.5017 -1.3938 -1.3938 -1.3141 -1.3141 -1.1461 -1.1461 -1.1264 -1.1264 -0.9822 -0.9822 -0.9556 -0.9556 -0.8193 -0.8193 -0.7410 -0.7410 -0.7129 -0.7129 -0.6007 -0.6007 -0.5258 -0.5258 -0.4312 -0.4312 -0.3197 -0.3197 -0.2895 -0.2895 -0.2314 -0.2314 -0.2049 -0.2049 -0.0718 -0.0718 0.0102 0.0102 0.1441 0.1441 0.2438 0.2438 0.2706 0.2706 0.3676 0.3676 0.4180 0.4180 0.5321 0.5321 0.5850 0.5850 0.6967 0.6967 0.7321 0.7321 0.7587 0.7587 0.8126 0.8126 0.8548 0.8548 0.8937 0.8937 0.9359 0.9359 0.9992 0.9992 1.0427 1.0427 1.1326 1.1326 1.1558 1.1558 1.2281 1.2281 1.2654 1.2654 1.3772 1.3772 1.4708 1.4708 1.4930 1.4930 1.5270 1.5270 1.5778 1.5778 1.7582 1.7582 4.5136 4.5136 4.6529 4.6529 4.7067 4.7067 4.7764 4.7764 4.9603 4.9603 5.0477 5.0477 5.2272 5.2272 5.3191 5.3191 5.5986 5.5986 5.6370 5.6370 5.7240 5.7240 5.7917 5.7917 7.8146 7.8146 7.8869 7.8869 8.0650 8.0650 8.1342 8.1342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2341-0.1750 ( 21862 PWs) bands (ev): -66.1133 -66.1133 -66.1133 -66.1133 -38.9582 -38.9582 -38.9581 -38.9581 -30.2573 -30.2573 -30.2573 -30.2573 -30.2374 -30.2374 -30.2373 -30.2373 -13.9321 -13.9321 -13.9244 -13.9244 -12.3975 -12.3975 -12.3813 -12.3813 -12.3447 -12.3447 -12.3067 -12.3067 -12.1973 -12.1973 -12.1444 -12.1444 -11.7193 -11.7193 -11.6573 -11.6573 -11.6121 -11.6121 -11.5511 -11.5511 -11.5013 -11.5013 -11.4669 -11.4669 -11.3959 -11.3959 -11.3700 -11.3700 -11.3230 -11.3230 -11.2946 -11.2946 -8.0534 -8.0534 -8.0238 -8.0238 -3.0730 -3.0730 -3.0219 -3.0219 -2.8412 -2.8412 -2.7782 -2.7782 -2.5355 -2.5355 -2.4566 -2.4566 -1.9029 -1.9029 -1.7492 -1.7492 -1.6452 -1.6452 -1.5106 -1.5106 -1.3581 -1.3581 -1.3244 -1.3244 -1.1061 -1.1061 -1.0502 -1.0502 -1.0151 -1.0151 -0.8726 -0.8726 -0.8227 -0.8227 -0.7844 -0.7844 -0.6669 -0.6669 -0.5774 -0.5774 -0.5189 -0.5189 -0.4490 -0.4490 -0.3656 -0.3656 -0.3055 -0.3055 -0.2625 -0.2625 -0.1612 -0.1612 -0.1054 -0.1054 -0.0129 -0.0129 0.1204 0.1204 0.2361 0.2361 0.3317 0.3317 0.4004 0.4004 0.4631 0.4631 0.5391 0.5391 0.6005 0.6005 0.6282 0.6282 0.6845 0.6845 0.7705 0.7705 0.8004 0.8004 0.8227 0.8227 0.9293 0.9293 0.9758 0.9758 1.0026 1.0026 1.0487 1.0487 1.1075 1.1075 1.1639 1.1639 1.2004 1.2004 1.2192 1.2192 1.3730 1.3730 1.4382 1.4382 1.4765 1.4765 1.5579 1.5579 1.5984 1.5984 1.7355 1.7355 4.5765 4.5765 4.6664 4.6664 4.7110 4.7110 4.7899 4.7899 4.9449 4.9449 5.0279 5.0279 5.2064 5.2064 5.3257 5.3257 5.5937 5.5937 5.6371 5.6371 5.7293 5.7293 5.8037 5.8037 7.8260 7.8260 7.8484 7.8484 8.0824 8.0824 8.1701 8.1701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.5912 ev ! total energy = -962.77806978 Ry Harris-Foulkes estimate = -962.77806978 Ry estimated scf accuracy < 7.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -330.04049978 Ry hartree contribution = 220.49800859 Ry xc contribution = -309.41678102 Ry ewald contribution = -543.81879758 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file TaTeCl9.save init_run : 16.00s CPU 11.69s WALL ( 1 calls) electrons : 557.12s CPU 410.97s WALL ( 1 calls) Called by init_run: wfcinit : 12.69s CPU 9.22s WALL ( 1 calls) potinit : 0.49s CPU 0.45s WALL ( 1 calls) Called by electrons: c_bands : 408.92s CPU 331.88s WALL ( 13 calls) sum_band : 130.06s CPU 67.99s WALL ( 13 calls) v_of_rho : 0.84s CPU 0.43s WALL ( 14 calls) v_h : 0.05s CPU 0.02s WALL ( 14 calls) v_xc : 0.79s CPU 0.41s WALL ( 14 calls) newd : 16.46s CPU 9.85s WALL ( 14 calls) mix_rho : 0.89s CPU 0.52s WALL ( 13 calls) Called by c_bands: init_us_2 : 3.58s CPU 1.91s WALL ( 378 calls) cegterg : 360.55s CPU 306.88s WALL ( 182 calls) Called by sum_band: sum_band:bec : 16.76s CPU 8.54s WALL ( 182 calls) addusdens : 9.17s CPU 5.65s WALL ( 13 calls) Called by *egterg: h_psi : 242.64s CPU 189.53s WALL ( 629 calls) s_psi : 37.80s CPU 37.74s WALL ( 629 calls) g_psi : 0.53s CPU 0.59s WALL ( 433 calls) cdiaghg : 35.09s CPU 35.65s WALL ( 615 calls) cegterg:over : 17.58s CPU 17.51s WALL ( 433 calls) cegterg:upda : 14.12s CPU 14.15s WALL ( 433 calls) cegterg:last : 6.06s CPU 6.07s WALL ( 182 calls) cdiaghg:chol : 2.24s CPU 2.34s WALL ( 615 calls) cdiaghg:inve : 1.72s CPU 1.76s WALL ( 615 calls) cdiaghg:para : 3.16s CPU 3.32s WALL ( 1230 calls) Called by h_psi: h_psi:vloc : 175.14s CPU 122.42s WALL ( 629 calls) h_psi:vnl : 65.19s CPU 65.44s WALL ( 629 calls) add_vuspsi : 32.75s CPU 32.87s WALL ( 629 calls) General routines calbec : 68.66s CPU 51.05s WALL ( 811 calls) fft : 1.74s CPU 0.94s WALL ( 418 calls) ffts : 0.22s CPU 0.10s WALL ( 108 calls) fftw : 221.21s CPU 142.76s WALL ( 442904 calls) interpolate : 0.46s CPU 0.23s WALL ( 108 calls) Parallel routines fft_scatter : 70.48s CPU 52.58s WALL ( 443430 calls) PWSCF : 9m44.28s CPU 7m17.33s WALL This run was terminated on: 19:32: 6 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=