Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:48:35 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized 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 157 118 32 10026 6554 938 Max 158 119 33 10029 6589 942 Sum 5663 4273 1167 360987 236651 33815 bravais-lattice index = 14 lattice parameter (alat) = 21.4730 a.u. unit-cell volume = 4954.7702 (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 = 50.0000 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)= 21.472956 celldm(2)= 0.581977 celldm(3)= 0.881281 celldm(4)= 0.218995 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.581977 0.000000 ) a(3) = ( 0.000000 0.192996 0.859889 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.718282 -0.385656 ) b(3) = ( 0.000000 0.000000 1.162941 ) 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 atomic species valence mass pseudopotential Ta 13.00 180.94790 Ta( 1.00) Br 7.00 79.90400 Br( 1.00) Te 6.00 127.60000 Te( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] 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 = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3876469), wk = 0.0555556 k( 3) = ( 0.0000000 0.4295705 -0.0964141), wk = 0.0555556 k( 4) = ( 0.0000000 0.4295705 0.2912328), wk = 0.0555556 k( 5) = ( 0.0000000 0.4295705 -0.4840609), wk = 0.0555556 k( 6) = ( 0.0000000 -0.8591411 0.1928281), wk = 0.0277778 k( 7) = ( 0.0000000 -0.8591411 0.5804750), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.3876469), wk = 0.1111111 k( 10) = ( 0.3333333 0.4295705 -0.0964141), wk = 0.1111111 k( 11) = ( 0.3333333 0.4295705 0.2912328), wk = 0.1111111 k( 12) = ( 0.3333333 0.4295705 -0.4840609), wk = 0.1111111 k( 13) = ( 0.3333333 -0.8591411 0.1928281), wk = 0.0555556 k( 14) = ( 0.3333333 -0.8591411 0.5804750), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1111111 k( 10) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.1111111 k( 11) = ( 0.3333333 0.2500000 0.3333333), wk = 0.1111111 k( 12) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.1111111 Dense grid: 360987 G-vectors FFT dimensions: ( 120, 72, 100) Smooth grid: 236651 G-vectors FFT dimensions: ( 100, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.00 Mb ( 1672, 196) NL pseudopotentials 4.95 Mb ( 836, 388) Each V/rho on FFT grid 0.40 Mb ( 25920) Each G-vector array 0.08 Mb ( 10028) G-vector shells 0.07 Mb ( 9722) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 20.00 Mb ( 1672, 784) Each subspace H/S matrix 0.59 Mb ( 196, 196) Each matrix 2.32 Mb ( 388, 2, 196) Arrays for rho mixing 3.16 Mb ( 25920, 8) Initial potential from superposition of free atoms starting charge 163.99748, renormalised to 164.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 14.8 secs per-process dynamical memory: 6.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 44.2 secs total energy = -875.30121040 Ry Harris-Foulkes estimate = -876.58830194 Ry estimated scf accuracy < 1.66053060 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 3.0 total cpu time spent up to now is 83.2 secs total energy = -873.71668422 Ry Harris-Foulkes estimate = -878.05796046 Ry estimated scf accuracy < 15.83949268 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 3.0 total cpu time spent up to now is 118.7 secs total energy = -876.15568545 Ry Harris-Foulkes estimate = -876.45652091 Ry estimated scf accuracy < 0.97261135 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-04, avg # of iterations = 1.1 total cpu time spent up to now is 143.7 secs total energy = -876.24803562 Ry Harris-Foulkes estimate = -876.27729242 Ry estimated scf accuracy < 0.11348540 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-05, avg # of iterations = 2.6 total cpu time spent up to now is 174.1 secs total energy = -876.25328361 Ry Harris-Foulkes estimate = -876.26510390 Ry estimated scf accuracy < 0.03925105 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-05, avg # of iterations = 2.0 total cpu time spent up to now is 200.8 secs total energy = -876.25770067 Ry Harris-Foulkes estimate = -876.25863216 Ry estimated scf accuracy < 0.00279704 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-06, avg # of iterations = 2.0 total cpu time spent up to now is 230.9 secs total energy = -876.25810871 Ry Harris-Foulkes estimate = -876.25824808 Ry estimated scf accuracy < 0.00028810 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-07, avg # of iterations = 2.1 total cpu time spent up to now is 262.1 secs total energy = -876.25818118 Ry Harris-Foulkes estimate = -876.25819370 Ry estimated scf accuracy < 0.00003043 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-08, avg # of iterations = 2.0 total cpu time spent up to now is 292.9 secs total energy = -876.25818600 Ry Harris-Foulkes estimate = -876.25818916 Ry estimated scf accuracy < 0.00000789 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-09, avg # of iterations = 2.0 total cpu time spent up to now is 322.2 secs total energy = -876.25818721 Ry Harris-Foulkes estimate = -876.25818743 Ry estimated scf accuracy < 0.00000063 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-10, avg # of iterations = 2.0 total cpu time spent up to now is 352.0 secs total energy = -876.25818732 Ry Harris-Foulkes estimate = -876.25818733 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-11, avg # of iterations = 2.0 total cpu time spent up to now is 383.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 29543 PWs) bands (ev): -66.2923 -66.2923 -66.2923 -66.2923 -39.1066 -39.1066 -39.1066 -39.1066 -30.3590 -30.3590 -30.3590 -30.3590 -30.3434 -30.3434 -30.3434 -30.3434 -12.8067 -12.8067 -12.7444 -12.7444 -11.8249 -11.8249 -11.7317 -11.7317 -11.5776 -11.5776 -11.4797 -11.4797 -11.4744 -11.4744 -11.4498 -11.4498 -11.4187 -11.4187 -11.3462 -11.3462 -11.3014 -11.3014 -11.2894 -11.2894 -11.2717 -11.2717 -11.2585 -11.2585 -11.0410 -11.0410 -11.0277 -11.0277 -10.9532 -10.9532 -10.9451 -10.9451 -7.9292 -7.9292 -7.8669 -7.8669 -2.3029 -2.3029 -2.2906 -2.2906 -2.0639 -2.0639 -2.0611 -2.0611 -2.0195 -2.0195 -1.9428 -1.9428 -1.8278 -1.8278 -1.6679 -1.6679 -1.0083 -1.0083 -0.8689 -0.8689 -0.8551 -0.8551 -0.7696 -0.7696 -0.5454 -0.5454 -0.4769 -0.4769 -0.4353 -0.4353 -0.3241 -0.3241 -0.2902 -0.2902 -0.2410 -0.2410 -0.2179 -0.2179 -0.1876 -0.1876 -0.1544 -0.1544 -0.1048 -0.1048 -0.0138 -0.0138 0.1628 0.1628 0.5402 0.5402 0.5652 0.5652 0.6092 0.6092 0.6250 0.6250 0.7783 0.7783 0.8114 0.8114 0.9312 0.9312 0.9643 0.9643 1.0375 1.0375 1.0429 1.0429 1.1640 1.1640 1.2624 1.2624 1.3099 1.3099 1.3413 1.3413 1.3750 1.3750 1.4485 1.4485 1.4529 1.4529 1.5154 1.5154 1.5695 1.5695 1.6293 1.6293 1.7486 1.7486 1.7511 1.7511 1.9203 1.9203 1.9574 1.9574 1.9882 1.9882 2.0354 2.0354 2.0747 2.0747 2.1313 2.1313 2.1838 2.1838 2.2758 2.2758 4.2760 4.2760 4.2932 4.2932 4.3866 4.3866 4.4289 4.4289 4.6915 4.6915 4.7362 4.7362 5.1368 5.1368 5.2337 5.2337 5.5651 5.5651 5.6294 5.6294 5.6398 5.6398 5.7326 5.7326 6.7452 6.7452 6.8216 6.8216 6.9466 6.9466 7.2154 7.2154 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 0.3876 ( 29534 PWs) bands (ev): -66.2923 -66.2923 -66.2923 -66.2923 -39.1066 -39.1066 -39.1066 -39.1066 -30.3590 -30.3590 -30.3590 -30.3590 -30.3434 -30.3434 -30.3434 -30.3434 -12.7998 -12.7998 -12.7420 -12.7420 -11.8728 -11.8728 -11.7267 -11.7267 -11.5613 -11.5613 -11.5107 -11.5107 -11.4729 -11.4729 -11.4543 -11.4543 -11.4034 -11.4034 -11.3427 -11.3427 -11.3025 -11.3025 -11.2932 -11.2932 -11.2612 -11.2612 -11.2250 -11.2250 -11.0456 -11.0456 -11.0230 -11.0230 -10.9525 -10.9525 -10.9457 -10.9457 -7.9369 -7.9369 -7.8713 -7.8713 -2.2908 -2.2908 -2.2771 -2.2771 -2.0699 -2.0699 -2.0424 -2.0424 -2.0155 -2.0155 -1.9490 -1.9490 -1.8207 -1.8207 -1.7150 -1.7150 -1.0281 -1.0281 -0.8586 -0.8586 -0.8519 -0.8519 -0.7991 -0.7991 -0.6094 -0.6094 -0.4876 -0.4876 -0.4124 -0.4124 -0.3675 -0.3675 -0.2980 -0.2980 -0.1899 -0.1899 -0.1517 -0.1517 -0.1196 -0.1196 -0.0940 -0.0940 -0.0357 -0.0357 -0.0172 -0.0172 0.2212 0.2212 0.4018 0.4018 0.5789 0.5789 0.6485 0.6485 0.7039 0.7039 0.7758 0.7758 0.8394 0.8394 0.8843 0.8843 0.9484 0.9484 0.9937 0.9937 1.0323 1.0323 1.1308 1.1308 1.1686 1.1686 1.2062 1.2062 1.2388 1.2388 1.3021 1.3021 1.4121 1.4121 1.5179 1.5179 1.5516 1.5516 1.5924 1.5924 1.6196 1.6196 1.7063 1.7063 1.7718 1.7718 1.8711 1.8711 1.9049 1.9049 1.9644 1.9644 2.1114 2.1114 2.1546 2.1546 2.2240 2.2240 2.2965 2.2965 2.3414 2.3414 4.2455 4.2455 4.2568 4.2568 4.3650 4.3650 4.4457 4.4457 4.6150 4.6150 4.7435 4.7435 5.1503 5.1503 5.2246 5.2246 5.5681 5.5681 5.6032 5.6032 5.6233 5.6233 5.7388 5.7388 6.8304 6.8304 6.8571 6.8571 6.9227 6.9227 7.1004 7.1004 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 0.4296-0.0964 ( 29572 PWs) bands (ev): -66.2923 -66.2923 -66.2923 -66.2923 -39.1066 -39.1066 -39.1066 -39.1066 -30.3590 -30.3590 -30.3590 -30.3590 -30.3434 -30.3434 -30.3434 -30.3434 -12.7735 -12.7735 -12.7259 -12.7259 -11.7977 -11.7977 -11.7025 -11.7025 -11.5648 -11.5648 -11.5264 -11.5264 -11.4973 -11.4973 -11.4782 -11.4782 -11.4090 -11.4090 -11.3767 -11.3767 -11.3352 -11.3352 -11.2988 -11.2988 -11.2512 -11.2512 -11.2280 -11.2280 -11.0492 -11.0492 -11.0263 -11.0263 -10.9864 -10.9864 -10.9726 -10.9726 -7.8983 -7.8983 -7.8531 -7.8531 -2.2706 -2.2706 -2.2418 -2.2418 -2.0486 -2.0486 -2.0210 -2.0210 -1.9975 -1.9975 -1.9558 -1.9558 -1.8052 -1.8052 -1.6446 -1.6446 -1.0484 -1.0484 -0.9306 -0.9306 -0.8610 -0.8610 -0.8002 -0.8002 -0.5757 -0.5757 -0.5014 -0.5014 -0.4333 -0.4333 -0.3450 -0.3450 -0.3001 -0.3001 -0.2364 -0.2364 -0.1864 -0.1864 -0.1349 -0.1349 -0.0587 -0.0587 -0.0104 -0.0104 -0.0011 -0.0011 0.1490 0.1490 0.4364 0.4364 0.5563 0.5563 0.6027 0.6027 0.6570 0.6570 0.7517 0.7517 0.8986 0.8986 0.9656 0.9656 1.0182 1.0182 1.0837 1.0837 1.1357 1.1357 1.1930 1.1930 1.2641 1.2641 1.2920 1.2920 1.3635 1.3635 1.3957 1.3957 1.4503 1.4503 1.4844 1.4844 1.5052 1.5052 1.5499 1.5499 1.5987 1.5987 1.6549 1.6549 1.7297 1.7297 1.7842 1.7842 1.8292 1.8292 1.9431 1.9431 2.0019 2.0019 2.0293 2.0293 2.1141 2.1141 2.2076 2.2076 2.2635 2.2635 4.2639 4.2639 4.3240 4.3240 4.3679 4.3679 4.3960 4.3960 4.6310 4.6310 4.7284 4.7284 5.1429 5.1429 5.2626 5.2626 5.5474 5.5474 5.6136 5.6136 5.6746 5.6746 5.6916 5.6916 6.7865 6.7865 6.8137 6.8137 6.9271 6.9271 7.1469 7.1469 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 0.4296 0.2912 ( 29620 PWs) bands (ev): -66.2923 -66.2923 -66.2923 -66.2923 -39.1066 -39.1066 -39.1066 -39.1066 -30.3590 -30.3590 -30.3590 -30.3590 -30.3434 -30.3434 -30.3434 -30.3434 -12.7698 -12.7698 -12.7243 -12.7243 -11.8169 -11.8169 -11.7126 -11.7126 -11.5568 -11.5568 -11.5183 -11.5183 -11.5112 -11.5112 -11.4950 -11.4950 -11.3988 -11.3988 -11.3712 -11.3712 -11.3290 -11.3290 -11.2962 -11.2962 -11.2457 -11.2457 -11.2120 -11.2120 -11.0467 -11.0467 -11.0309 -11.0309 -10.9853 -10.9853 -10.9753 -10.9753 -7.9023 -7.9023 -7.8557 -7.8557 -2.2751 -2.2751 -2.2283 -2.2283 -2.0585 -2.0585 -2.0050 -2.0050 -1.9798 -1.9798 -1.9591 -1.9591 -1.7791 -1.7791 -1.6851 -1.6851 -1.0668 -1.0668 -0.9513 -0.9513 -0.8811 -0.8811 -0.8101 -0.8101 -0.6267 -0.6267 -0.5033 -0.5033 -0.4178 -0.4178 -0.2886 -0.2886 -0.2602 -0.2602 -0.2042 -0.2042 -0.1528 -0.1528 -0.0567 -0.0567 -0.0286 -0.0286 0.0070 0.0070 0.1036 0.1036 0.1598 0.1598 0.3163 0.3163 0.5081 0.5081 0.5224 0.5224 0.6082 0.6082 0.7556 0.7556 0.8577 0.8577 0.9150 0.9150 1.0410 1.0410 1.0656 1.0656 1.0840 1.0840 1.1051 1.1051 1.1713 1.1713 1.2964 1.2964 1.3379 1.3379 1.4210 1.4210 1.4570 1.4570 1.4982 1.4982 1.5281 1.5281 1.5626 1.5626 1.6154 1.6154 1.6688 1.6688 1.7089 1.7089 1.8064 1.8064 1.8783 1.8783 1.9767 1.9767 2.0151 2.0151 2.1156 2.1156 2.1498 2.1498 2.2471 2.2471 2.2551 2.2551 4.2530 4.2530 4.3296 4.3296 4.3500 4.3500 4.3847 4.3847 4.6446 4.6446 4.6954 4.6954 5.1669 5.1669 5.2515 5.2515 5.5656 5.5656 5.6221 5.6221 5.6543 5.6543 5.6942 5.6942 6.8178 6.8178 6.9112 6.9112 6.9490 6.9490 7.0088 7.0088 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 0.4296-0.4841 ( 29581 PWs) bands (ev): -66.2923 -66.2923 -66.2923 -66.2923 -39.1066 -39.1066 -39.1066 -39.1066 -30.3590 -30.3590 -30.3590 -30.3590 -30.3434 -30.3434 -30.3434 -30.3434 -12.7672 -12.7672 -12.7238 -12.7238 -11.8392 -11.8392 -11.7025 -11.7025 -11.5464 -11.5464 -11.5198 -11.5198 -11.5152 -11.5152 -11.4976 -11.4976 -11.3975 -11.3975 -11.3738 -11.3738 -11.3329 -11.3329 -11.2966 -11.2966 -11.2409 -11.2409 -11.2066 -11.2066 -11.0506 -11.0506 -11.0253 -11.0253 -10.9852 -10.9852 -10.9725 -10.9725 -7.9057 -7.9057 -7.8560 -7.8560 -2.2742 -2.2742 -2.2351 -2.2351 -2.0581 -2.0581 -2.0254 -2.0254 -1.9825 -1.9825 -1.9488 -1.9488 -1.8112 -1.8112 -1.6585 -1.6585 -1.0942 -1.0942 -0.9469 -0.9469 -0.8315 -0.8315 -0.7818 -0.7818 -0.5747 -0.5747 -0.4653 -0.4653 -0.4058 -0.4058 -0.3587 -0.3587 -0.3193 -0.3193 -0.2674 -0.2674 -0.2246 -0.2246 -0.0752 -0.0752 -0.0048 -0.0048 0.0252 0.0252 0.0731 0.0731 0.3056 0.3056 0.3621 0.3621 0.4857 0.4857 0.6072 0.6072 0.6950 0.6950 0.7693 0.7693 0.8227 0.8227 0.9468 0.9468 0.9786 0.9786 1.0158 1.0158 1.0538 1.0538 1.1356 1.1356 1.2163 1.2163 1.2619 1.2619 1.3506 1.3506 1.3931 1.3931 1.4818 1.4818 1.4988 1.4988 1.5076 1.5076 1.5685 1.5685 1.6139 1.6139 1.6497 1.6497 1.6723 1.6723 1.7647 1.7647 1.8436 1.8436 1.9318 1.9318 2.0243 2.0243 2.1065 2.1065 2.1285 2.1285 2.2352 2.2352 2.3380 2.3380 4.2437 4.2437 4.2835 4.2835 4.3125 4.3125 4.4078 4.4078 4.5906 4.5906 4.7262 4.7262 5.1862 5.1862 5.2835 5.2835 5.5814 5.5814 5.6326 5.6326 5.6708 5.6708 5.7293 5.7293 6.7378 6.7378 6.7943 6.7943 6.9522 6.9522 7.1818 7.1818 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 = 0.0000-0.8591 0.1928 ( 29620 PWs) bands (ev): -66.2923 -66.2923 -66.2923 -66.2923 -39.1066 -39.1066 -39.1066 -39.1066 -30.3590 -30.3590 -30.3590 -30.3590 -30.3434 -30.3434 -30.3434 -30.3434 -12.7316 -12.7316 -12.7128 -12.7128 -11.7662 -11.7662 -11.6744 -11.6744 -11.5783 -11.5783 -11.5441 -11.5441 -11.5341 -11.5341 -11.4845 -11.4845 -11.4241 -11.4241 -11.3754 -11.3754 -11.3737 -11.3737 -11.3176 -11.3176 -11.2169 -11.2169 -11.2151 -11.2151 -11.0551 -11.0551 -11.0280 -11.0280 -11.0222 -11.0222 -11.0024 -11.0024 -7.8593 -7.8593 -7.8484 -7.8484 -2.2585 -2.2585 -2.2175 -2.2175 -2.0441 -2.0441 -1.9817 -1.9817 -1.9361 -1.9361 -1.9306 -1.9306 -1.7400 -1.7400 -1.6813 -1.6813 -1.1070 -1.1070 -0.9730 -0.9730 -0.8850 -0.8850 -0.8045 -0.8045 -0.6270 -0.6270 -0.4821 -0.4821 -0.3981 -0.3981 -0.3651 -0.3651 -0.3211 -0.3211 -0.2026 -0.2026 -0.1741 -0.1741 -0.1099 -0.1099 -0.0652 -0.0652 0.0864 0.0864 0.1145 0.1145 0.2716 0.2716 0.4458 0.4458 0.5773 0.5773 0.6176 0.6176 0.6579 0.6579 0.6889 0.6889 0.7841 0.7841 0.9294 0.9294 1.0190 1.0190 1.0412 1.0412 1.1312 1.1312 1.1586 1.1586 1.2398 1.2398 1.2439 1.2439 1.3542 1.3542 1.4159 1.4159 1.4293 1.4293 1.5068 1.5068 1.5237 1.5237 1.5883 1.5883 1.5954 1.5954 1.6669 1.6669 1.7143 1.7143 1.7412 1.7412 1.7574 1.7574 1.9008 1.9008 1.9715 1.9715 1.9734 1.9734 2.1469 2.1469 2.2362 2.2362 2.3199 2.3199 4.1481 4.1481 4.3002 4.3002 4.3336 4.3336 4.4179 4.4179 4.6243 4.6243 4.7225 4.7225 5.1541 5.1541 5.2825 5.2825 5.5469 5.5469 5.6307 5.6307 5.6513 5.6513 5.6620 5.6620 6.8404 6.8404 6.8408 6.8408 6.9020 6.9020 7.0346 7.0346 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 = 0.0000-0.8591 0.5805 ( 29572 PWs) bands (ev): -66.2923 -66.2923 -66.2923 -66.2923 -39.1066 -39.1066 -39.1066 -39.1066 -30.3590 -30.3590 -30.3590 -30.3590 -30.3434 -30.3434 -30.3434 -30.3434 -12.7287 -12.7287 -12.7114 -12.7114 -11.7681 -11.7681 -11.6999 -11.6999 -11.5692 -11.5692 -11.5462 -11.5462 -11.5343 -11.5343 -11.5058 -11.5058 -11.4149 -11.4149 -11.3752 -11.3752 -11.3595 -11.3595 -11.3175 -11.3175 -11.2064 -11.2064 -11.2038 -11.2038 -11.0530 -11.0530 -11.0326 -11.0326 -11.0212 -11.0212 -11.0059 -11.0059 -7.8627 -7.8627 -7.8496 -7.8496 -2.2659 -2.2659 -2.2153 -2.2153 -2.0577 -2.0577 -1.9897 -1.9897 -1.9248 -1.9248 -1.9123 -1.9123 -1.7659 -1.7659 -1.6511 -1.6511 -1.1334 -1.1334 -0.9915 -0.9915 -0.9021 -0.9021 -0.8353 -0.8353 -0.5967 -0.5967 -0.4048 -0.4048 -0.3419 -0.3419 -0.3039 -0.3039 -0.2724 -0.2724 -0.1741 -0.1741 -0.1346 -0.1346 -0.0786 -0.0786 -0.0334 -0.0334 0.0741 0.0741 0.1273 0.1273 0.2033 0.2033 0.3511 0.3511 0.3733 0.3733 0.5642 0.5642 0.6487 0.6487 0.6753 0.6753 0.8153 0.8153 0.9393 0.9393 0.9797 0.9797 1.0407 1.0407 1.0743 1.0743 1.1278 1.1278 1.2520 1.2520 1.2770 1.2770 1.3165 1.3165 1.3741 1.3741 1.4923 1.4923 1.5288 1.5288 1.5584 1.5584 1.5823 1.5823 1.6037 1.6037 1.6691 1.6691 1.7058 1.7058 1.7746 1.7746 1.7945 1.7945 1.8465 1.8465 1.9729 1.9729 2.0807 2.0807 2.1626 2.1626 2.2237 2.2237 2.3034 2.3034 4.2291 4.2291 4.2694 4.2694 4.3357 4.3357 4.3754 4.3754 4.5896 4.5896 4.6922 4.6922 5.1845 5.1845 5.2742 5.2742 5.5708 5.5708 5.6264 5.6264 5.7054 5.7054 5.7392 5.7392 6.7607 6.7607 6.8355 6.8355 6.9440 6.9440 7.1331 7.1331 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 = 0.3333-0.0000-0.0000 ( 29568 PWs) bands (ev): -66.2923 -66.2923 -66.2923 -66.2923 -39.1066 -39.1066 -39.1066 -39.1066 -30.3590 -30.3590 -30.3590 -30.3590 -30.3434 -30.3434 -30.3434 -30.3434 -12.7914 -12.7914 -12.7602 -12.7602 -11.8121 -11.8121 -11.7720 -11.7720 -11.5300 -11.5300 -11.4954 -11.4954 -11.4666 -11.4666 -11.4577 -11.4577 -11.4044 -11.4044 -11.3590 -11.3590 -11.3053 -11.3053 -11.2930 -11.2930 -11.2644 -11.2644 -11.2566 -11.2566 -11.0416 -11.0416 -11.0342 -11.0342 -10.9511 -10.9511 -10.9472 -10.9472 -7.9139 -7.9139 -7.8827 -7.8827 -2.2963 -2.2963 -2.2898 -2.2898 -2.0712 -2.0712 -2.0627 -2.0627 -2.0025 -2.0025 -1.9639 -1.9639 -1.8017 -1.8017 -1.7244 -1.7244 -0.9422 -0.9422 -0.8911 -0.8911 -0.8844 -0.8844 -0.8151 -0.8151 -0.5067 -0.5067 -0.4707 -0.4707 -0.3951 -0.3951 -0.3335 -0.3335 -0.3219 -0.3219 -0.2909 -0.2909 -0.2503 -0.2503 -0.2184 -0.2184 -0.1654 -0.1654 -0.0509 -0.0509 0.1003 0.1003 0.1298 0.1298 0.4933 0.4933 0.5316 0.5316 0.7030 0.7030 0.8027 0.8027 0.8122 0.8122 0.8913 0.8913 0.9308 0.9308 0.9906 0.9906 1.0750 1.0750 1.1207 1.1207 1.1394 1.1394 1.1825 1.1825 1.2310 1.2310 1.3156 1.3156 1.3975 1.3975 1.4238 1.4238 1.4683 1.4683 1.5488 1.5488 1.6018 1.6018 1.6471 1.6471 1.6693 1.6693 1.7609 1.7609 1.7899 1.7899 1.8777 1.8777 1.9232 1.9232 1.9831 1.9831 2.0558 2.0558 2.0817 2.0817 2.2205 2.2205 2.2460 2.2460 4.2869 4.2869 4.3010 4.3010 4.3958 4.3958 4.4225 4.4225 4.7044 4.7044 4.7288 4.7288 5.1783 5.1783 5.2259 5.2259 5.5866 5.5866 5.6116 5.6116 5.7017 5.7017 5.7480 5.7480 6.8055 6.8055 6.8589 6.8589 6.9277 6.9277 7.0437 7.0437 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 = 0.3333-0.0000 0.3876 ( 29557 PWs) bands (ev): -66.2923 -66.2923 -66.2923 -66.2923 -39.1066 -39.1066 -39.1066 -39.1066 -30.3590 -30.3590 -30.3590 -30.3590 -30.3434 -30.3434 -30.3434 -30.3434 -12.7855 -12.7855 -12.7566 -12.7566 -11.8503 -11.8503 -11.7835 -11.7835 -11.5283 -11.5283 -11.4955 -11.4955 -11.4721 -11.4721 -11.4589 -11.4589 -11.3953 -11.3953 -11.3553 -11.3553 -11.3056 -11.3056 -11.2923 -11.2923 -11.2501 -11.2501 -11.2295 -11.2295 -11.0447 -11.0447 -11.0330 -11.0330 -10.9510 -10.9510 -10.9478 -10.9478 -7.9208 -7.9208 -7.8880 -7.8880 -2.2856 -2.2856 -2.2755 -2.2755 -2.0637 -2.0637 -2.0456 -2.0456 -2.0047 -2.0047 -1.9631 -1.9631 -1.8100 -1.8100 -1.7631 -1.7631 -0.9672 -0.9672 -0.9002 -0.9002 -0.8667 -0.8667 -0.8219 -0.8219 -0.5913 -0.5913 -0.5186 -0.5186 -0.4150 -0.4150 -0.3607 -0.3607 -0.3157 -0.3157 -0.2650 -0.2650 -0.1398 -0.1398 -0.1196 -0.1196 -0.0494 -0.0494 -0.0040 -0.0040 0.0923 0.0923 0.1551 0.1551 0.4914 0.4914 0.5789 0.5789 0.6592 0.6592 0.7209 0.7209 0.7716 0.7716 0.8855 0.8855 0.9429 0.9429 0.9810 0.9810 1.0138 1.0138 1.0551 1.0551 1.1213 1.1213 1.1566 1.1566 1.1844 1.1844 1.2551 1.2551 1.3219 1.3219 1.4170 1.4170 1.5111 1.5111 1.5478 1.5478 1.5937 1.5937 1.6557 1.6557 1.7042 1.7042 1.7351 1.7351 1.8039 1.8039 1.8653 1.8653 1.9239 1.9239 2.0182 2.0182 2.0829 2.0829 2.1278 2.1278 2.3081 2.3081 2.3398 2.3398 4.2377 4.2377 4.2660 4.2660 4.3677 4.3677 4.4208 4.4208 4.6792 4.6792 4.7407 4.7407 5.1962 5.1962 5.2368 5.2368 5.5966 5.5966 5.6176 5.6176 5.6621 5.6621 5.7213 5.7213 6.7656 6.7656 6.8327 6.8327 6.9602 6.9602 7.0376 7.0376 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 0.4296-0.0964 ( 29584 PWs) bands (ev): -66.2923 -66.2923 -66.2923 -66.2923 -39.1066 -39.1066 -39.1066 -39.1066 -30.3590 -30.3590 -30.3590 -30.3590 -30.3434 -30.3434 -30.3434 -30.3434 -12.7617 -12.7617 -12.7379 -12.7379 -11.7817 -11.7817 -11.7379 -11.7379 -11.5432 -11.5432 -11.5269 -11.5269 -11.4929 -11.4929 -11.4817 -11.4817 -11.4060 -11.4060 -11.3823 -11.3823 -11.3284 -11.3284 -11.3052 -11.3052 -11.2472 -11.2472 -11.2315 -11.2315 -11.0445 -11.0445 -11.0331 -11.0331 -10.9819 -10.9819 -10.9751 -10.9751 -7.8876 -7.8876 -7.8650 -7.8650 -2.2678 -2.2678 -2.2498 -2.2498 -2.0487 -2.0487 -2.0320 -2.0320 -1.9836 -1.9836 -1.9637 -1.9637 -1.7807 -1.7807 -1.7040 -1.7040 -0.9884 -0.9884 -0.9433 -0.9433 -0.8596 -0.8596 -0.7877 -0.7877 -0.6054 -0.6054 -0.5416 -0.5416 -0.3909 -0.3909 -0.3450 -0.3450 -0.2912 -0.2912 -0.2755 -0.2755 -0.2253 -0.2253 -0.1863 -0.1863 -0.0624 -0.0624 -0.0201 -0.0201 0.1558 0.1558 0.1968 0.1968 0.4940 0.4940 0.5643 0.5643 0.6336 0.6336 0.6981 0.6981 0.7631 0.7631 0.8978 0.8978 0.9760 0.9760 1.0184 1.0184 1.1088 1.1088 1.1510 1.1510 1.2055 1.2055 1.2318 1.2318 1.2787 1.2787 1.3248 1.3248 1.3736 1.3736 1.4262 1.4262 1.4787 1.4787 1.5134 1.5134 1.5529 1.5529 1.5781 1.5781 1.6329 1.6329 1.7252 1.7252 1.7564 1.7564 1.8088 1.8088 1.8925 1.8925 1.9508 1.9508 2.0468 2.0468 2.0890 2.0890 2.1876 2.1876 2.2334 2.2334 4.2531 4.2531 4.2937 4.2937 4.3761 4.3761 4.4124 4.4124 4.6716 4.6716 4.7196 4.7196 5.1771 5.1771 5.2510 5.2510 5.5724 5.5724 5.6099 5.6099 5.6947 5.6947 5.7435 5.7435 6.7550 6.7550 6.8560 6.8560 6.9334 6.9334 7.0592 7.0592 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 0.4296 0.2912 ( 29592 PWs) bands (ev): -66.2923 -66.2923 -66.2923 -66.2923 -39.1066 -39.1066 -39.1066 -39.1066 -30.3590 -30.3590 -30.3590 -30.3590 -30.3434 -30.3434 -30.3434 -30.3434 -12.7584 -12.7584 -12.7357 -12.7357 -11.7995 -11.7995 -11.7510 -11.7510 -11.5321 -11.5321 -11.5179 -11.5179 -11.5090 -11.5090 -11.4962 -11.4962 -11.3972 -11.3972 -11.3757 -11.3757 -11.3262 -11.3262 -11.3022 -11.3022 -11.2375 -11.2375 -11.2182 -11.2182 -11.0443 -11.0443 -11.0363 -11.0363 -10.9816 -10.9816 -10.9764 -10.9764 -7.8912 -7.8912 -7.8679 -7.8679 -2.2741 -2.2741 -2.2475 -2.2475 -2.0534 -2.0534 -2.0273 -2.0273 -1.9736 -1.9736 -1.9593 -1.9593 -1.7613 -1.7613 -1.7129 -1.7129 -1.0057 -1.0057 -0.9575 -0.9575 -0.8517 -0.8517 -0.8141 -0.8141 -0.5894 -0.5894 -0.5038 -0.5038 -0.4348 -0.4348 -0.3468 -0.3468 -0.2856 -0.2856 -0.2490 -0.2490 -0.1722 -0.1722 -0.1104 -0.1104 -0.0356 -0.0356 0.0201 0.0201 0.1363 0.1363 0.1884 0.1884 0.4570 0.4570 0.5147 0.5147 0.5667 0.5667 0.6433 0.6433 0.8047 0.8047 0.8638 0.8638 0.9430 0.9430 1.0214 1.0214 1.0539 1.0539 1.0944 1.0944 1.1868 1.1868 1.2075 1.2075 1.2730 1.2730 1.3134 1.3134 1.3701 1.3701 1.4035 1.4035 1.4355 1.4355 1.5158 1.5158 1.5766 1.5766 1.6083 1.6083 1.6358 1.6358 1.7212 1.7212 1.7715 1.7715 1.8476 1.8476 1.9058 1.9058 1.9734 1.9734 2.0718 2.0718 2.0935 2.0935 2.2844 2.2844 2.3070 2.3070 4.2756 4.2756 4.3198 4.3198 4.3543 4.3543 4.3761 4.3761 4.6581 4.6581 4.6900 4.6900 5.1828 5.1828 5.2487 5.2487 5.5785 5.5785 5.6183 5.6183 5.6896 5.6896 5.7430 5.7430 6.7683 6.7683 6.8102 6.8102 6.9833 6.9833 7.0199 7.0199 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 0.4296-0.4841 ( 29584 PWs) bands (ev): -66.2923 -66.2923 -66.2923 -66.2923 -39.1066 -39.1066 -39.1066 -39.1066 -30.3590 -30.3590 -30.3590 -30.3590 -30.3434 -30.3434 -30.3434 -30.3434 -12.7564 -12.7564 -12.7347 -12.7347 -11.8151 -11.8151 -11.7508 -11.7508 -11.5415 -11.5415 -11.5264 -11.5264 -11.4959 -11.4959 -11.4865 -11.4865 -11.3962 -11.3962 -11.3767 -11.3767 -11.3285 -11.3285 -11.3041 -11.3041 -11.2315 -11.2315 -11.2123 -11.2123 -11.0462 -11.0462 -11.0336 -11.0336 -10.9815 -10.9815 -10.9751 -10.9751 -7.8939 -7.8939 -7.8690 -7.8690 -2.2728 -2.2728 -2.2428 -2.2428 -2.0524 -2.0524 -2.0236 -2.0236 -1.9752 -1.9752 -1.9547 -1.9547 -1.7943 -1.7943 -1.7209 -1.7209 -1.0200 -1.0200 -0.9532 -0.9532 -0.8622 -0.8622 -0.8189 -0.8189 -0.6072 -0.6072 -0.5582 -0.5582 -0.3798 -0.3798 -0.3228 -0.3228 -0.2740 -0.2740 -0.2270 -0.2270 -0.1785 -0.1785 -0.1043 -0.1043 0.0079 0.0079 0.0897 0.0897 0.1155 0.1155 0.2140 0.2140 0.4280 0.4280 0.5062 0.5062 0.5958 0.5958 0.6988 0.6988 0.7895 0.7895 0.8715 0.8715 0.9315 0.9315 0.9987 0.9987 1.0405 1.0405 1.1284 1.1284 1.1566 1.1566 1.2284 1.2284 1.2704 1.2704 1.3016 1.3016 1.3476 1.3476 1.4056 1.4056 1.4494 1.4494 1.5287 1.5287 1.5576 1.5576 1.5941 1.5941 1.6198 1.6198 1.7041 1.7041 1.7590 1.7590 1.8315 1.8315 1.8997 1.8997 1.9508 1.9508 2.0697 2.0697 2.1207 2.1207 2.2281 2.2281 2.3070 2.3070 4.2205 4.2205 4.2598 4.2598 4.3468 4.3468 4.4059 4.4059 4.6465 4.6465 4.7213 4.7213 5.2224 5.2224 5.2697 5.2697 5.6116 5.6116 5.6464 5.6464 5.7013 5.7013 5.7385 5.7385 6.7921 6.7921 6.8519 6.8519 6.9093 6.9093 7.0277 7.0277 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 = 0.3333-0.8591 0.1928 ( 29638 PWs) bands (ev): -66.2923 -66.2923 -66.2923 -66.2923 -39.1066 -39.1066 -39.1066 -39.1066 -30.3590 -30.3590 -30.3590 -30.3590 -30.3434 -30.3434 -30.3434 -30.3434 -12.7267 -12.7267 -12.7172 -12.7172 -11.7437 -11.7437 -11.6969 -11.6969 -11.5829 -11.5829 -11.5712 -11.5712 -11.5060 -11.5060 -11.4871 -11.4871 -11.4260 -11.4260 -11.4044 -11.4044 -11.3377 -11.3377 -11.3161 -11.3161 -11.2195 -11.2195 -11.2176 -11.2176 -11.0472 -11.0472 -11.0345 -11.0345 -11.0148 -11.0148 -11.0056 -11.0056 -7.8575 -7.8575 -7.8521 -7.8521 -2.2578 -2.2578 -2.2374 -2.2374 -2.0285 -2.0285 -2.0037 -2.0037 -1.9296 -1.9296 -1.9177 -1.9177 -1.7476 -1.7476 -1.7211 -1.7211 -1.0357 -1.0357 -0.9906 -0.9906 -0.8285 -0.8285 -0.7694 -0.7694 -0.6567 -0.6567 -0.5953 -0.5953 -0.4525 -0.4525 -0.3693 -0.3693 -0.2836 -0.2836 -0.2427 -0.2427 -0.1241 -0.1241 -0.0719 -0.0719 0.0257 0.0257 0.0945 0.0945 0.1876 0.1876 0.2236 0.2236 0.5215 0.5215 0.5787 0.5787 0.6159 0.6159 0.6481 0.6481 0.6796 0.6796 0.7094 0.7094 0.9713 0.9713 1.0113 1.0113 1.0610 1.0610 1.1292 1.1292 1.1526 1.1526 1.2091 1.2091 1.3259 1.3259 1.3628 1.3628 1.3790 1.3790 1.4015 1.4015 1.4970 1.4970 1.5121 1.5121 1.5712 1.5712 1.6192 1.6192 1.6333 1.6333 1.6735 1.6735 1.7151 1.7151 1.7897 1.7897 1.8348 1.8348 1.8808 1.8808 2.0719 2.0719 2.1430 2.1430 2.2092 2.2092 2.2831 2.2831 4.1446 4.1446 4.2150 4.2150 4.3944 4.3944 4.4353 4.4353 4.6588 4.6588 4.7117 4.7117 5.1838 5.1838 5.2426 5.2426 5.5743 5.5743 5.6050 5.6050 5.7042 5.7042 5.7227 5.7227 6.7313 6.7313 6.7640 6.7640 7.0105 7.0105 7.0544 7.0544 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 = 0.3333-0.8591 0.5805 ( 29597 PWs) bands (ev): -66.2923 -66.2923 -66.2923 -66.2923 -39.1066 -39.1066 -39.1066 -39.1066 -30.3590 -30.3590 -30.3590 -30.3590 -30.3434 -30.3434 -30.3434 -30.3434 -12.7242 -12.7242 -12.7155 -12.7155 -11.7512 -11.7512 -11.7164 -11.7164 -11.5756 -11.5756 -11.5637 -11.5637 -11.5161 -11.5161 -11.5047 -11.5047 -11.4181 -11.4181 -11.3937 -11.3937 -11.3354 -11.3354 -11.3153 -11.3153 -11.2103 -11.2103 -11.2074 -11.2074 -11.0468 -11.0468 -11.0376 -11.0376 -11.0138 -11.0138 -11.0068 -11.0068 -7.8604 -7.8604 -7.8539 -7.8539 -2.2744 -2.2744 -2.2488 -2.2488 -2.0414 -2.0414 -2.0129 -2.0129 -1.9160 -1.9160 -1.9053 -1.9053 -1.7363 -1.7363 -1.6875 -1.6875 -1.0621 -1.0621 -1.0001 -1.0001 -0.8719 -0.8719 -0.8060 -0.8060 -0.6174 -0.6174 -0.5151 -0.5151 -0.3781 -0.3781 -0.3433 -0.3433 -0.2187 -0.2187 -0.1748 -0.1748 -0.1319 -0.1319 -0.0440 -0.0440 -0.0067 -0.0067 0.0594 0.0594 0.1558 0.1558 0.2196 0.2196 0.4386 0.4386 0.4944 0.4944 0.5683 0.5683 0.6219 0.6219 0.6731 0.6731 0.7344 0.7344 0.9403 0.9403 0.9988 0.9988 1.0462 1.0462 1.0819 1.0819 1.1548 1.1548 1.2375 1.2375 1.2985 1.2985 1.3258 1.3258 1.3830 1.3830 1.4201 1.4201 1.4828 1.4828 1.5142 1.5142 1.5542 1.5542 1.5970 1.5970 1.6448 1.6448 1.6905 1.6905 1.7485 1.7485 1.7880 1.7880 1.8372 1.8372 1.9007 1.9007 2.1295 2.1295 2.1489 2.1489 2.2377 2.2377 2.3155 2.3155 4.2204 4.2204 4.2499 4.2499 4.3465 4.3465 4.3817 4.3817 4.6199 4.6199 4.6789 4.6789 5.1964 5.1964 5.2463 5.2463 5.6028 5.6028 5.6447 5.6447 5.7386 5.7386 5.7715 5.7715 6.7723 6.7723 6.8717 6.8717 6.9213 6.9213 7.0430 7.0430 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 3.7944 ev ! total energy = -876.25818732 Ry Harris-Foulkes estimate = -876.25818733 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -275.56414008 Ry hartree contribution = 190.39366215 Ry xc contribution = -270.62709184 Ry ewald contribution = -520.46061756 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file TaTeBr9.save init_run : 16.37s CPU 11.84s WALL ( 1 calls) electrons : 514.62s CPU 368.84s WALL ( 1 calls) Called by init_run: wfcinit : 13.05s CPU 9.18s WALL ( 1 calls) potinit : 0.56s CPU 0.54s WALL ( 1 calls) Called by electrons: c_bands : 374.46s CPU 294.02s WALL ( 12 calls) sum_band : 129.55s CPU 67.91s WALL ( 12 calls) v_of_rho : 0.50s CPU 0.26s WALL ( 13 calls) v_h : 0.03s CPU 0.02s WALL ( 13 calls) v_xc : 0.47s CPU 0.24s WALL ( 13 calls) newd : 10.02s CPU 6.66s WALL ( 13 calls) mix_rho : 0.43s CPU 0.23s WALL ( 12 calls) Called by c_bands: init_us_2 : 2.36s CPU 1.26s WALL ( 350 calls) cegterg : 353.18s CPU 282.78s WALL ( 168 calls) Called by sum_band: sum_band:bec : 4.37s CPU 2.24s WALL ( 168 calls) addusdens : 7.77s CPU 5.30s WALL ( 12 calls) Called by *egterg: h_psi : 251.16s CPU 182.61s WALL ( 557 calls) s_psi : 18.44s CPU 18.38s WALL ( 557 calls) g_psi : 0.68s CPU 0.72s WALL ( 375 calls) cdiaghg : 29.18s CPU 29.60s WALL ( 543 calls) cegterg:over : 19.62s CPU 19.63s WALL ( 375 calls) cegterg:upda : 16.66s CPU 16.67s WALL ( 375 calls) cegterg:last : 7.37s CPU 7.37s WALL ( 168 calls) cdiaghg:chol : 1.87s CPU 1.93s WALL ( 543 calls) cdiaghg:inve : 1.38s CPU 1.46s WALL ( 543 calls) cdiaghg:para : 2.64s CPU 2.69s WALL ( 1086 calls) Called by h_psi: h_psi:vloc : 211.06s CPU 143.14s WALL ( 557 calls) h_psi:vnl : 37.69s CPU 37.72s WALL ( 557 calls) add_vuspsi : 17.75s CPU 17.76s WALL ( 557 calls) General routines calbec : 42.18s CPU 31.26s WALL ( 725 calls) fft : 1.65s CPU 0.86s WALL ( 387 calls) ffts : 0.23s CPU 0.16s WALL ( 100 calls) fftw : 281.96s CPU 175.88s WALL ( 397880 calls) interpolate : 0.54s CPU 0.29s WALL ( 100 calls) Parallel routines fft_scatter : 77.90s CPU 57.04s WALL ( 398367 calls) PWSCF : 9m 4.00s CPU 6m37.69s WALL This run was terminated on: 18:55:13 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=