Program PWSCF v.5.4.0 starts on 20Mar2017 at 17:55:59 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 58 25 6 5786 1589 222 Max 59 26 7 5801 1613 239 Sum 4247 1801 489 417273 115429 16679 bravais-lattice index = 14 lattice parameter (alat) = 8.8590 a.u. unit-cell volume = 2830.4397 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 176.00 number of Kohn-Sham states= 212 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 424.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.859035 celldm(2)= 1.601323 celldm(3)= 2.542235 celldm(4)= 0.000000 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 1.601323 0.000000 ) a(3) = ( 0.000000 0.000000 2.542235 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.624484 -0.000000 ) b(3) = ( 0.000000 0.000000 0.393355 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 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 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Tl 13.00 204.38330 Tl( 1.00) Au 11.00 196.96660 Au( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2711177 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8006613 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.8006613 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.2711177 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.2711177 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8006613 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.8006613 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2711177 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1311182), wk = 0.0444444 k( 3) = ( 0.0000000 0.2081613 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2081613 0.1311182), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1311182), wk = 0.0888889 k( 7) = ( 0.2000000 0.2081613 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2081613 0.1311182), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1311182), wk = 0.0888889 k( 11) = ( 0.4000000 0.2081613 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2081613 0.1311182), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 417273 G-vectors FFT dimensions: ( 60, 96, 150) Smooth grid: 115429 G-vectors FFT dimensions: ( 40, 64, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.32 Mb ( 408, 212) NL pseudopotentials 1.91 Mb ( 204, 612) Each V/rho on FFT grid 0.26 Mb ( 17280) Each G-vector array 0.04 Mb ( 5795) G-vector shells 0.02 Mb ( 2927) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.28 Mb ( 408, 848) Each subspace H/S matrix 0.30 Mb ( 141, 141) Each matrix 3.96 Mb ( 612, 2, 212) Arrays for rho mixing 2.11 Mb ( 17280, 8) Initial potential from superposition of free atoms starting charge 175.99100, renormalised to 176.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 11.2 secs per-process dynamical memory: 11.3 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.36E-04, avg # of iterations = 3.0 total cpu time spent up to now is 44.1 secs total energy = -1271.84325007 Ry Harris-Foulkes estimate = -1272.85172069 Ry estimated scf accuracy < 1.31861180 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-04, avg # of iterations = 4.0 total cpu time spent up to now is 67.1 secs total energy = -1271.87890342 Ry Harris-Foulkes estimate = -1273.11391364 Ry estimated scf accuracy < 3.20819840 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-04, avg # of iterations = 5.0 negative rho (up, down): 2.857E-03 0.000E+00 total cpu time spent up to now is 95.3 secs total energy = -1211.64525658 Ry Harris-Foulkes estimate = -1319.16417745 Ry estimated scf accuracy < 99804.66599560 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-04, avg # of iterations = 8.6 total cpu time spent up to now is 120.6 secs total energy = -1272.29573501 Ry Harris-Foulkes estimate = -1271.98372460 Ry estimated scf accuracy < 0.08530838 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-05, avg # of iterations = 7.7 total cpu time spent up to now is 148.9 secs total energy = -1272.48761246 Ry Harris-Foulkes estimate = -1272.33907311 Ry estimated scf accuracy < 0.13323344 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-05, avg # of iterations = 2.9 total cpu time spent up to now is 166.2 secs total energy = -1272.47266567 Ry Harris-Foulkes estimate = -1272.52791183 Ry estimated scf accuracy < 3.77127999 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-05, avg # of iterations = 2.2 total cpu time spent up to now is 182.5 secs total energy = -1272.51391951 Ry Harris-Foulkes estimate = -1272.51441040 Ry estimated scf accuracy < 0.13101622 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-05, avg # of iterations = 1.0 total cpu time spent up to now is 195.3 secs total energy = -1272.51489581 Ry Harris-Foulkes estimate = -1272.51513164 Ry estimated scf accuracy < 0.10820365 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-05, avg # of iterations = 1.0 total cpu time spent up to now is 208.1 secs total energy = -1272.51494059 Ry Harris-Foulkes estimate = -1272.51508146 Ry estimated scf accuracy < 0.10302829 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-05, avg # of iterations = 1.0 total cpu time spent up to now is 220.9 secs total energy = -1272.51488126 Ry Harris-Foulkes estimate = -1272.51499686 Ry estimated scf accuracy < 0.09691341 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-05, avg # of iterations = 1.0 total cpu time spent up to now is 233.6 secs total energy = -1272.51482137 Ry Harris-Foulkes estimate = -1272.51490335 Ry estimated scf accuracy < 0.08630460 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-05, avg # of iterations = 1.0 total cpu time spent up to now is 246.4 secs total energy = -1272.51294025 Ry Harris-Foulkes estimate = -1272.51483088 Ry estimated scf accuracy < 0.07865864 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-05, avg # of iterations = 1.7 total cpu time spent up to now is 259.8 secs total energy = -1272.51386234 Ry Harris-Foulkes estimate = -1272.51424072 Ry estimated scf accuracy < 0.00295959 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-06, avg # of iterations = 1.0 total cpu time spent up to now is 272.5 secs total energy = -1272.51397491 Ry Harris-Foulkes estimate = -1272.51402613 Ry estimated scf accuracy < 0.00038186 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 2.0 total cpu time spent up to now is 286.7 secs total energy = -1272.51400455 Ry Harris-Foulkes estimate = -1272.51401453 Ry estimated scf accuracy < 0.00011602 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-08, avg # of iterations = 2.0 total cpu time spent up to now is 300.8 secs total energy = -1272.51401252 Ry Harris-Foulkes estimate = -1272.51401369 Ry estimated scf accuracy < 0.00002649 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-08, avg # of iterations = 2.2 total cpu time spent up to now is 315.6 secs total energy = -1272.51401445 Ry Harris-Foulkes estimate = -1272.51401524 Ry estimated scf accuracy < 0.00001413 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.03E-09, avg # of iterations = 1.1 total cpu time spent up to now is 328.6 secs total energy = -1272.51401482 Ry Harris-Foulkes estimate = -1272.51401497 Ry estimated scf accuracy < 0.00000029 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-10, avg # of iterations = 4.0 total cpu time spent up to now is 352.0 secs total energy = -1272.51401500 Ry Harris-Foulkes estimate = -1272.51401507 Ry estimated scf accuracy < 0.00000018 Ry iteration # 20 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 2.7 total cpu time spent up to now is 368.2 secs total energy = -1272.51401503 Ry Harris-Foulkes estimate = -1272.51401504 Ry estimated scf accuracy < 0.00000033 Ry iteration # 21 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 2.0 total cpu time spent up to now is 382.4 secs total energy = -1272.51401504 Ry Harris-Foulkes estimate = -1272.51401504 Ry estimated scf accuracy < 0.00000003 Ry iteration # 22 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-11, avg # of iterations = 1.8 total cpu time spent up to now is 395.8 secs total energy = -1272.51401504 Ry Harris-Foulkes estimate = -1272.51401504 Ry estimated scf accuracy < 0.00000002 Ry iteration # 23 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-11, avg # of iterations = 2.0 total cpu time spent up to now is 410.0 secs total energy = -1272.51401504 Ry Harris-Foulkes estimate = -1272.51401504 Ry estimated scf accuracy < 0.00000003 Ry iteration # 24 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-11, avg # of iterations = 2.0 total cpu time spent up to now is 423.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14421 PWs) bands (ev): -5.0079 -5.0079 -4.8528 -4.8528 -4.3604 -4.3604 -4.1414 -4.1414 -3.9225 -3.9225 -3.8785 -3.8785 -3.0622 -3.0622 -3.0609 -3.0609 -3.0289 -3.0289 -3.0229 -3.0229 -3.0204 -3.0204 -3.0124 -3.0124 -2.9732 -2.9732 -2.9658 -2.9658 -0.9673 -0.9673 -0.9580 -0.9580 -0.9434 -0.9434 -0.9350 -0.9350 -0.8586 -0.8586 -0.8569 -0.8569 -0.8390 -0.8390 -0.8338 -0.8338 -0.7955 -0.7955 -0.7835 -0.7835 -0.7795 -0.7795 -0.7663 -0.7663 1.8321 1.8321 1.8963 1.8963 2.1274 2.1274 2.2374 2.2374 2.4040 2.4040 2.7312 2.7312 2.7479 2.7479 2.9485 2.9485 2.9652 2.9652 3.1644 3.1644 3.2760 3.2760 3.4923 3.4923 3.7030 3.7030 3.8699 3.8699 3.8699 3.8699 4.0363 4.0363 4.0703 4.0703 4.1275 4.1275 4.1959 4.1959 4.2219 4.2219 4.4049 4.4049 4.4427 4.4427 4.5011 4.5011 4.5332 4.5332 4.5989 4.5989 4.8491 4.8491 5.0166 5.0166 5.0471 5.0471 5.0721 5.0721 5.3390 5.3390 5.3518 5.3518 5.3968 5.3968 5.5966 5.5966 5.8101 5.8101 5.8994 5.8994 5.9527 5.9527 5.9561 5.9561 5.9823 5.9823 6.0351 6.0351 6.0526 6.0526 6.0978 6.0978 6.1583 6.1583 6.2270 6.2270 6.2768 6.2768 6.3790 6.3790 6.3839 6.3839 6.4245 6.4245 6.5000 6.5000 6.6265 6.6265 6.7243 6.7243 6.8718 6.8718 6.8954 6.8954 7.1226 7.1226 7.2346 7.2346 7.4040 7.4040 7.6287 7.6287 7.8359 7.8359 8.1780 8.1780 8.4415 8.4415 8.7048 8.7048 8.7498 8.7498 8.9437 8.9437 9.7351 9.7351 9.9483 9.9483 10.2633 10.2633 10.3482 10.3482 10.8817 10.8817 11.5975 11.5975 11.8934 11.8934 12.2359 12.2359 12.4578 12.4578 12.6908 12.6908 12.9652 12.9652 13.0545 13.0545 13.1274 13.1274 13.4897 13.4897 13.6410 13.6410 14.1283 14.1283 14.2273 14.2273 14.3113 14.3113 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1311 ( 14462 PWs) bands (ev): -4.9746 -4.9746 -4.8984 -4.8984 -4.3086 -4.3086 -4.2040 -4.2040 -3.8977 -3.8977 -3.8792 -3.8792 -3.0618 -3.0618 -3.0612 -3.0612 -3.0253 -3.0253 -3.0226 -3.0226 -3.0205 -3.0205 -3.0164 -3.0164 -2.9707 -2.9707 -2.9672 -2.9672 -0.9648 -0.9648 -0.9602 -0.9602 -0.9414 -0.9414 -0.9373 -0.9373 -0.8528 -0.8528 -0.8519 -0.8519 -0.8435 -0.8435 -0.8398 -0.8398 -0.7922 -0.7922 -0.7863 -0.7863 -0.7765 -0.7765 -0.7699 -0.7699 1.8466 1.8466 1.8769 1.8769 2.0855 2.0855 2.1394 2.1394 2.5400 2.5400 2.6770 2.6770 2.8117 2.8117 2.9121 2.9121 2.9944 2.9944 3.0818 3.0818 3.3614 3.3614 3.4884 3.4884 3.7779 3.7779 3.8838 3.8838 3.9356 3.9356 4.0567 4.0567 4.0998 4.0998 4.1203 4.1203 4.1835 4.1835 4.2358 4.2358 4.3271 4.3271 4.3590 4.3590 4.4659 4.4659 4.5419 4.5419 4.7274 4.7274 4.8668 4.8668 4.8962 4.8962 5.0170 5.0170 5.1660 5.1660 5.2315 5.2315 5.3147 5.3147 5.4783 5.4783 5.5778 5.5778 5.6484 5.6484 5.7170 5.7170 5.8569 5.8569 5.9636 5.9636 5.9720 5.9720 6.0637 6.0637 6.0926 6.0926 6.1539 6.1539 6.2261 6.2261 6.2871 6.2871 6.3429 6.3429 6.4008 6.4008 6.4324 6.4324 6.5361 6.5361 6.5631 6.5631 6.7126 6.7126 6.7813 6.7813 6.8508 6.8508 6.9106 6.9106 7.0777 7.0777 7.2058 7.2058 7.3771 7.3771 7.6607 7.6607 7.6849 7.6849 7.8680 7.8680 8.5130 8.5130 8.6995 8.6995 8.7343 8.7343 8.8225 8.8225 9.8718 9.8718 9.9346 9.9346 10.4532 10.4532 10.5600 10.5600 11.0422 11.0422 11.9405 11.9405 12.1462 12.1462 12.2126 12.2126 12.4084 12.4084 12.5022 12.5022 12.5965 12.5965 12.7373 12.7373 13.0157 13.0157 13.2320 13.2320 13.4803 13.4803 13.5196 13.5196 14.1629 14.1629 14.2704 14.2705 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2082-0.0000 ( 14484 PWs) bands (ev): -4.8545 -4.8545 -4.6946 -4.6946 -4.5256 -4.5256 -4.3416 -4.3416 -3.9185 -3.9185 -3.9052 -3.9052 -3.0610 -3.0610 -3.0605 -3.0605 -3.0287 -3.0287 -3.0259 -3.0259 -3.0104 -3.0104 -3.0008 -3.0008 -2.9835 -2.9835 -2.9734 -2.9734 -0.9527 -0.9527 -0.9444 -0.9444 -0.9189 -0.9189 -0.9097 -0.9097 -0.8688 -0.8688 -0.8652 -0.8652 -0.8399 -0.8399 -0.8356 -0.8356 -0.8144 -0.8144 -0.8050 -0.8050 -0.7937 -0.7937 -0.7892 -0.7892 2.0833 2.0833 2.1134 2.1134 2.2072 2.2072 2.3179 2.3179 2.3565 2.3565 2.5114 2.5114 2.6155 2.6155 3.1633 3.1633 3.1738 3.1738 3.2521 3.2521 3.4613 3.4613 3.5674 3.5674 3.6456 3.6456 3.6720 3.6720 3.8227 3.8227 3.8638 3.8638 4.0578 4.0578 4.0813 4.0813 4.1057 4.1057 4.1528 4.1528 4.2309 4.2309 4.3247 4.3247 4.4187 4.4187 4.5365 4.5365 4.5717 4.5717 4.7340 4.7340 4.7656 4.7656 4.9269 4.9269 5.0067 5.0067 5.1488 5.1488 5.2468 5.2468 5.4454 5.4454 5.5201 5.5201 5.6579 5.6579 5.7630 5.7630 5.8572 5.8572 5.8766 5.8766 5.9391 5.9391 5.9554 5.9554 6.0316 6.0316 6.0744 6.0744 6.1818 6.1818 6.3460 6.3460 6.4184 6.4184 6.5091 6.5091 6.5744 6.5744 6.7083 6.7083 6.7787 6.7787 6.8966 6.8966 6.9752 6.9752 7.0470 7.0470 7.1793 7.1793 7.3795 7.3795 7.5495 7.5495 7.5951 7.5951 7.6204 7.6204 7.7108 7.7108 7.8976 7.8976 8.2213 8.2213 8.3665 8.3665 8.4849 8.4849 8.5233 8.5233 9.8966 9.8966 10.3614 10.3614 10.6759 10.6759 11.1967 11.1967 11.5950 11.5950 11.7041 11.7041 11.8192 11.8192 11.9688 11.9688 12.2188 12.2188 12.3584 12.3584 12.4711 12.4711 12.8335 12.8335 13.0438 13.0438 13.1180 13.1180 13.3002 13.3002 13.4579 13.4579 13.7738 13.7738 14.0418 14.0418 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2082 0.1311 ( 14454 PWs) bands (ev): -4.8226 -4.8226 -4.7466 -4.7466 -4.4742 -4.4742 -4.3870 -4.3870 -3.9073 -3.9073 -3.9014 -3.9014 -3.0610 -3.0610 -3.0604 -3.0604 -3.0280 -3.0280 -3.0259 -3.0259 -3.0102 -3.0102 -3.0014 -3.0014 -2.9825 -2.9825 -2.9736 -2.9736 -0.9520 -0.9520 -0.9443 -0.9443 -0.9169 -0.9169 -0.9120 -0.9120 -0.8666 -0.8666 -0.8636 -0.8636 -0.8414 -0.8414 -0.8368 -0.8368 -0.8142 -0.8142 -0.8034 -0.8034 -0.7941 -0.7941 -0.7915 -0.7915 2.0009 2.0009 2.0304 2.0304 2.2189 2.2189 2.2928 2.2928 2.4609 2.4609 2.5390 2.5390 2.7727 2.7727 3.0544 3.0544 3.2354 3.2354 3.2836 3.2836 3.4287 3.4287 3.4858 3.4858 3.6429 3.6429 3.6847 3.6847 3.8010 3.8010 3.9117 3.9117 3.9915 3.9915 4.0756 4.0756 4.1199 4.1199 4.1484 4.1484 4.2311 4.2311 4.2865 4.2865 4.3495 4.3495 4.4922 4.4922 4.6743 4.6743 4.7020 4.7020 4.8915 4.8915 4.9908 4.9908 5.1209 5.1209 5.1522 5.1522 5.2907 5.2907 5.4016 5.4016 5.5505 5.5505 5.6373 5.6373 5.6772 5.6772 5.7861 5.7861 5.9040 5.9040 5.9687 5.9687 6.0045 6.0045 6.0746 6.0746 6.1136 6.1136 6.2075 6.2075 6.2595 6.2595 6.3540 6.3540 6.4912 6.4912 6.6146 6.6146 6.6485 6.6485 6.7322 6.7322 6.9077 6.9077 6.9365 6.9365 7.0526 7.0526 7.1240 7.1240 7.2547 7.2547 7.4307 7.4307 7.4570 7.4570 7.5847 7.5847 7.7944 7.7944 7.9297 7.9297 8.2961 8.2961 8.3515 8.3515 8.5651 8.5651 8.6849 8.6849 10.2536 10.2536 10.5456 10.5456 10.9049 10.9049 11.0420 11.0420 11.3367 11.3367 11.5514 11.5514 11.7588 11.7588 11.9529 11.9529 12.1184 12.1184 12.2478 12.2478 12.5958 12.5958 12.7212 12.7212 12.9394 12.9394 13.0987 13.0987 13.1652 13.1652 13.4493 13.4493 13.6297 13.6297 13.9577 13.9577 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 14437 PWs) bands (ev): -4.9369 -4.9369 -4.8189 -4.8189 -4.3752 -4.3752 -4.1422 -4.1422 -3.9824 -3.9824 -3.8189 -3.8189 -3.0685 -3.0685 -3.0664 -3.0664 -3.0324 -3.0324 -3.0203 -3.0203 -3.0129 -3.0129 -3.0073 -3.0073 -2.9486 -2.9486 -2.9318 -2.9318 -0.9758 -0.9758 -0.9706 -0.9706 -0.9277 -0.9277 -0.9174 -0.9174 -0.8573 -0.8573 -0.8496 -0.8496 -0.8390 -0.8390 -0.8339 -0.8339 -0.7912 -0.7912 -0.7835 -0.7835 -0.7674 -0.7674 -0.7548 -0.7548 1.8673 1.8673 1.9371 1.9371 2.1156 2.1156 2.1482 2.1482 2.3598 2.3598 2.4174 2.4174 3.0026 3.0026 3.0526 3.0526 3.1696 3.1696 3.2459 3.2459 3.3814 3.3814 3.6075 3.6075 3.6785 3.6785 3.8241 3.8241 3.9281 3.9281 3.9780 3.9780 4.0581 4.0581 4.1379 4.1379 4.2000 4.2000 4.2499 4.2499 4.3057 4.3057 4.3793 4.3793 4.4394 4.4394 4.5382 4.5382 4.6377 4.6377 4.7475 4.7475 4.9780 4.9780 5.0228 5.0228 5.0999 5.0999 5.2302 5.2302 5.3460 5.3460 5.4386 5.4386 5.5048 5.5048 5.5989 5.5989 5.7734 5.7734 5.8288 5.8288 5.8686 5.8686 5.9512 5.9512 5.9612 5.9612 6.0325 6.0325 6.0584 6.0584 6.1383 6.1383 6.2037 6.2037 6.2909 6.2909 6.3229 6.3229 6.3931 6.3931 6.4882 6.4882 6.5581 6.5581 6.7041 6.7041 6.7842 6.7842 6.9469 6.9469 7.0863 7.0863 7.1853 7.1853 7.2542 7.2542 7.3643 7.3643 7.6161 7.6161 7.7148 7.7148 7.9104 7.9104 8.0350 8.0350 8.2391 8.2391 8.3192 8.3192 8.5090 8.5090 10.2244 10.2244 10.4722 10.4722 10.8330 10.8330 10.9290 10.9290 11.2238 11.2238 11.5918 11.5918 11.6157 11.6157 12.2000 12.2000 12.4100 12.4100 12.4454 12.4454 12.6834 12.6834 12.8977 12.8977 12.9268 12.9268 13.1322 13.1322 13.1506 13.1506 13.4922 13.4922 13.6218 13.6218 14.4244 14.4244 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1311 ( 14429 PWs) bands (ev): -4.9107 -4.9107 -4.8523 -4.8523 -4.3294 -4.3294 -4.2237 -4.2237 -3.9148 -3.9148 -3.8432 -3.8432 -3.0680 -3.0680 -3.0669 -3.0669 -3.0294 -3.0294 -3.0234 -3.0234 -3.0111 -3.0111 -3.0084 -3.0084 -2.9443 -2.9443 -2.9358 -2.9358 -0.9743 -0.9743 -0.9717 -0.9717 -0.9250 -0.9250 -0.9198 -0.9198 -0.8531 -0.8531 -0.8472 -0.8472 -0.8422 -0.8422 -0.8376 -0.8376 -0.7892 -0.7892 -0.7854 -0.7854 -0.7642 -0.7642 -0.7579 -0.7579 1.8786 1.8786 1.9128 1.9128 2.0688 2.0688 2.1048 2.1048 2.4043 2.4043 2.4710 2.4710 3.0369 3.0369 3.1195 3.1195 3.1490 3.1490 3.2768 3.2768 3.3379 3.3379 3.4959 3.4959 3.7376 3.7376 3.8671 3.8671 3.8897 3.8897 3.9642 3.9642 4.0620 4.0620 4.1154 4.1154 4.1451 4.1451 4.1826 4.1826 4.3497 4.3497 4.3669 4.3669 4.4158 4.4158 4.5022 4.5022 4.7880 4.7880 4.8266 4.8266 4.9368 4.9368 5.0462 5.0462 5.1498 5.1498 5.2516 5.2516 5.2780 5.2780 5.4183 5.4183 5.5613 5.5613 5.6269 5.6269 5.7562 5.7562 5.7686 5.7686 5.8806 5.8806 5.9194 5.9194 6.0374 6.0374 6.0469 6.0469 6.1001 6.1001 6.1324 6.1324 6.2047 6.2047 6.2758 6.2758 6.3777 6.3777 6.4414 6.4414 6.5199 6.5199 6.5737 6.5737 6.6374 6.6374 6.6633 6.6633 6.8403 6.8403 6.9033 6.9033 7.2469 7.2469 7.3210 7.3210 7.4598 7.4598 7.6135 7.6135 7.6560 7.6560 7.7768 7.7768 8.1100 8.1100 8.2318 8.2318 8.3243 8.3243 8.3924 8.3924 10.4464 10.4464 10.5959 10.5959 11.0387 11.0387 11.1647 11.1647 11.2675 11.2675 11.5582 11.5582 11.6860 11.6860 11.9105 11.9105 12.1267 12.1267 12.4533 12.4533 12.6425 12.6425 12.7318 12.7318 12.8519 12.8519 13.0822 13.0822 13.2213 13.2213 13.6024 13.6024 13.8283 13.8283 14.1087 14.1088 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2082-0.0000 ( 14415 PWs) bands (ev): -4.7953 -4.7953 -4.6670 -4.6670 -4.5071 -4.5071 -4.3308 -4.3308 -3.9581 -3.9581 -3.8864 -3.8864 -3.0576 -3.0576 -3.0541 -3.0541 -3.0289 -3.0289 -3.0209 -3.0209 -3.0110 -3.0110 -2.9976 -2.9976 -2.9654 -2.9654 -2.9530 -2.9530 -0.9495 -0.9495 -0.9437 -0.9437 -0.9164 -0.9164 -0.9073 -0.9073 -0.8681 -0.8681 -0.8553 -0.8553 -0.8460 -0.8460 -0.8337 -0.8337 -0.8012 -0.8012 -0.7976 -0.7976 -0.7859 -0.7859 -0.7737 -0.7737 2.0843 2.0843 2.1530 2.1530 2.1926 2.1926 2.2690 2.2690 2.3869 2.3869 2.6047 2.6047 2.7387 2.7387 2.8766 2.8766 3.0622 3.0622 3.2877 3.2877 3.5035 3.5035 3.6042 3.6042 3.6196 3.6196 3.7081 3.7081 3.8685 3.8685 3.9193 3.9193 3.9685 3.9685 4.0486 4.0486 4.1594 4.1594 4.2112 4.2112 4.2403 4.2403 4.3704 4.3704 4.3902 4.3902 4.4745 4.4745 4.5861 4.5861 4.6961 4.6961 4.8794 4.8794 5.0004 5.0004 5.0284 5.0284 5.1532 5.1532 5.2148 5.2148 5.3233 5.3233 5.5266 5.5266 5.5885 5.5885 5.6771 5.6771 5.7740 5.7740 5.8723 5.8723 5.9236 5.9236 6.0030 6.0030 6.0264 6.0264 6.0684 6.0684 6.1556 6.1556 6.1935 6.1935 6.3415 6.3415 6.3719 6.3719 6.5070 6.5070 6.6314 6.6314 6.7190 6.7190 6.7794 6.7794 6.9807 6.9807 7.1205 7.1205 7.1691 7.1691 7.2988 7.2988 7.3666 7.3666 7.4821 7.4821 7.6547 7.6547 7.8819 7.8819 8.0127 8.0127 8.1803 8.1803 8.2569 8.2569 8.4294 8.4294 8.6281 8.6281 10.0751 10.0751 10.5477 10.5477 10.8205 10.8205 11.0505 11.0505 11.2498 11.2498 11.5124 11.5124 11.7058 11.7058 11.8052 11.8052 11.9217 11.9217 12.2268 12.2268 12.6149 12.6149 12.8146 12.8146 12.8908 12.8908 13.0184 13.0184 13.1522 13.1522 13.5763 13.5763 13.6928 13.6928 13.9787 13.9788 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2082 0.1311 ( 14453 PWs) bands (ev): -4.7690 -4.7690 -4.7075 -4.7075 -4.4615 -4.4615 -4.3775 -4.3775 -3.9317 -3.9317 -3.8973 -3.8973 -3.0571 -3.0571 -3.0543 -3.0543 -3.0274 -3.0274 -3.0230 -3.0230 -3.0101 -3.0101 -2.9978 -2.9978 -2.9638 -2.9638 -2.9540 -2.9540 -0.9479 -0.9479 -0.9447 -0.9447 -0.9155 -0.9155 -0.9083 -0.9083 -0.8639 -0.8639 -0.8566 -0.8566 -0.8459 -0.8459 -0.8364 -0.8364 -0.8001 -0.8001 -0.7983 -0.7983 -0.7858 -0.7858 -0.7745 -0.7745 2.0257 2.0257 2.0593 2.0593 2.2444 2.2444 2.3051 2.3051 2.4449 2.4449 2.5898 2.5898 2.7883 2.7883 2.8613 2.8613 3.1237 3.1237 3.3039 3.3039 3.4722 3.4722 3.5172 3.5172 3.6424 3.6424 3.6866 3.6866 3.8567 3.8567 3.8973 3.8973 3.9799 3.9799 4.0192 4.0192 4.1760 4.1760 4.2014 4.2014 4.2535 4.2535 4.3316 4.3316 4.4407 4.4407 4.4824 4.4824 4.6181 4.6181 4.7169 4.7169 4.8759 4.8759 4.9652 4.9652 5.0896 5.0896 5.1740 5.1740 5.2670 5.2670 5.3231 5.3231 5.5064 5.5064 5.5759 5.5759 5.6683 5.6683 5.7867 5.7867 5.8642 5.8642 5.9258 5.9258 5.9677 5.9677 6.0190 6.0190 6.0923 6.0923 6.1521 6.1521 6.2851 6.2851 6.3479 6.3479 6.4027 6.4027 6.4934 6.4934 6.6195 6.6195 6.7175 6.7175 6.8001 6.8001 6.8677 6.8677 6.9650 6.9650 7.0815 7.0815 7.2011 7.2011 7.2817 7.2817 7.6300 7.6300 7.6971 7.6971 7.9292 7.9292 8.0377 8.0377 8.2038 8.2038 8.3141 8.3141 8.4382 8.4382 8.5513 8.5513 10.3135 10.3135 10.5543 10.5543 10.8282 10.8282 11.0926 11.0926 11.2873 11.2873 11.4450 11.4450 11.5859 11.5859 11.9103 11.9103 12.0325 12.0325 12.2769 12.2769 12.4743 12.4743 12.5833 12.5833 12.8262 12.8262 13.0529 13.0529 13.3050 13.3050 13.6006 13.6006 13.7433 13.7433 13.8624 13.8624 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 14431 PWs) bands (ev): -4.8190 -4.8190 -4.7607 -4.7607 -4.3754 -4.3754 -4.1473 -4.1473 -4.0103 -4.0103 -3.8273 -3.8273 -3.0737 -3.0737 -3.0711 -3.0711 -3.0337 -3.0337 -3.0222 -3.0222 -3.0041 -3.0041 -2.9949 -2.9949 -2.9065 -2.9065 -2.8755 -2.8755 -0.9824 -0.9824 -0.9767 -0.9767 -0.9096 -0.9096 -0.8879 -0.8879 -0.8568 -0.8568 -0.8504 -0.8504 -0.8391 -0.8391 -0.8337 -0.8337 -0.7981 -0.7981 -0.7889 -0.7889 -0.7318 -0.7318 -0.7171 -0.7171 1.8823 1.8823 1.9405 1.9405 2.0008 2.0008 2.0779 2.0779 2.2071 2.2071 2.5278 2.5278 2.7521 2.7521 3.2614 3.2614 3.2758 3.2758 3.3352 3.3352 3.5801 3.5801 3.7313 3.7313 3.8452 3.8452 3.8733 3.8733 3.9760 3.9760 4.0157 4.0157 4.0874 4.0874 4.1286 4.1286 4.2233 4.2233 4.3086 4.3086 4.3423 4.3423 4.4490 4.4490 4.5597 4.5597 4.6387 4.6387 4.6491 4.6491 4.8440 4.8440 4.9635 4.9635 5.0938 5.0938 5.1075 5.1075 5.1814 5.1814 5.2267 5.2267 5.2811 5.2811 5.3194 5.3194 5.4791 5.4791 5.5340 5.5340 5.6079 5.6079 5.6648 5.6648 5.7825 5.7825 5.8863 5.8863 5.9131 5.9131 6.0000 6.0000 6.0590 6.0590 6.1171 6.1171 6.1396 6.1396 6.2210 6.2210 6.2708 6.2708 6.3377 6.3377 6.3828 6.3828 6.5439 6.5439 6.6556 6.6556 6.9866 6.9866 7.0957 7.0957 7.1552 7.1552 7.2069 7.2069 7.4713 7.4713 7.6069 7.6069 7.6715 7.6715 7.8323 7.8323 7.8763 7.8763 8.1254 8.1254 8.2125 8.2125 8.3248 8.3248 10.1602 10.1602 10.4212 10.4212 10.6645 10.6645 11.2295 11.2295 11.6443 11.6443 11.7426 11.7426 11.9201 11.9201 12.0765 12.0765 12.4108 12.4108 12.5768 12.5768 12.6869 12.6869 12.7672 12.7672 12.9184 12.9184 12.9997 12.9997 13.1660 13.1660 13.2974 13.2974 13.7690 13.7690 13.9023 13.9024 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1311 ( 14401 PWs) bands (ev): -4.8055 -4.8055 -4.7765 -4.7765 -4.3349 -4.3349 -4.2335 -4.2335 -3.9344 -3.9344 -3.8554 -3.8554 -3.0730 -3.0730 -3.0718 -3.0718 -3.0308 -3.0308 -3.0250 -3.0250 -3.0019 -3.0019 -2.9973 -2.9973 -2.8985 -2.8985 -2.8830 -2.8830 -0.9808 -0.9808 -0.9780 -0.9780 -0.9046 -0.9046 -0.8939 -0.8939 -0.8519 -0.8519 -0.8469 -0.8469 -0.8422 -0.8422 -0.8376 -0.8376 -0.7959 -0.7959 -0.7913 -0.7913 -0.7280 -0.7280 -0.7207 -0.7207 1.8732 1.8732 1.9234 1.9234 2.0111 2.0111 2.0379 2.0379 2.2779 2.2779 2.4170 2.4170 2.9517 2.9517 3.1758 3.1758 3.3291 3.3291 3.3946 3.3946 3.5010 3.5010 3.6408 3.6408 3.8705 3.8705 3.8974 3.8974 3.9594 3.9594 4.0414 4.0414 4.0758 4.0758 4.1173 4.1173 4.2229 4.2229 4.3234 4.3234 4.3834 4.3834 4.4088 4.4088 4.4945 4.4945 4.5664 4.5664 4.7024 4.7024 4.8560 4.8560 4.8984 4.8984 4.9826 4.9826 5.1456 5.1456 5.1797 5.1797 5.2388 5.2388 5.3586 5.3586 5.4424 5.4424 5.5052 5.5052 5.5461 5.5461 5.6009 5.6009 5.7053 5.7053 5.7725 5.7725 5.8789 5.8789 5.9296 5.9296 6.0189 6.0189 6.0494 6.0494 6.1081 6.1081 6.1611 6.1611 6.2063 6.2063 6.3299 6.3299 6.3522 6.3522 6.4884 6.4884 6.5283 6.5283 6.6138 6.6138 6.8231 6.8231 6.9398 6.9398 7.0190 7.0190 7.1277 7.1277 7.5764 7.5764 7.6561 7.6561 7.7491 7.7491 7.8246 7.8246 8.0096 8.0096 8.1213 8.1213 8.2362 8.2362 8.2945 8.2945 10.4449 10.4449 10.5360 10.5360 10.6826 10.6826 11.0082 11.0082 11.3240 11.3240 11.3495 11.3495 11.8991 11.8991 11.9871 11.9871 12.4743 12.4743 12.5904 12.5904 12.7030 12.7030 12.7738 12.7738 12.8469 12.8469 13.0077 13.0077 13.4030 13.4030 13.6359 13.6359 13.8340 13.8340 14.1465 14.1465 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2082-0.0000 ( 14405 PWs) bands (ev): -4.6968 -4.6968 -4.6204 -4.6204 -4.4676 -4.4676 -4.3150 -4.3150 -3.9867 -3.9867 -3.9035 -3.9035 -3.0530 -3.0530 -3.0468 -3.0468 -3.0326 -3.0326 -3.0229 -3.0229 -3.0100 -3.0100 -2.9921 -2.9921 -2.9262 -2.9262 -2.9098 -2.9098 -0.9528 -0.9528 -0.9357 -0.9357 -0.9182 -0.9182 -0.9021 -0.9021 -0.8678 -0.8678 -0.8521 -0.8521 -0.8429 -0.8429 -0.8331 -0.8331 -0.7956 -0.7956 -0.7902 -0.7902 -0.7459 -0.7459 -0.7323 -0.7323 1.9897 1.9897 2.0808 2.0808 2.1518 2.1518 2.2555 2.2555 2.4234 2.4234 2.5782 2.5782 2.7460 2.7460 2.8653 2.8653 3.2479 3.2479 3.3543 3.3543 3.4670 3.4670 3.5251 3.5251 3.7180 3.7180 3.7701 3.7701 3.8198 3.8198 3.9322 3.9322 4.0171 4.0171 4.0803 4.0803 4.1526 4.1526 4.2118 4.2118 4.2454 4.2454 4.3287 4.3287 4.4664 4.4664 4.5173 4.5173 4.6211 4.6211 4.6743 4.6743 4.8157 4.8157 4.9417 4.9417 5.1023 5.1023 5.2403 5.2403 5.2768 5.2768 5.3619 5.3619 5.4103 5.4103 5.5142 5.5142 5.5948 5.5948 5.6312 5.6312 5.7767 5.7767 5.8524 5.8524 5.8978 5.8978 5.9512 5.9512 6.0652 6.0652 6.1186 6.1186 6.1703 6.1703 6.2257 6.2257 6.2962 6.2962 6.3386 6.3386 6.5363 6.5363 6.5704 6.5704 6.7266 6.7266 7.0261 7.0261 7.1609 7.1609 7.2221 7.2221 7.3035 7.3035 7.3990 7.3990 7.4776 7.4776 7.5893 7.5893 7.7312 7.7312 7.8188 7.8188 7.9494 7.9494 8.0886 8.0886 8.2816 8.2816 8.5266 8.5266 10.0514 10.0514 10.5958 10.5958 10.9853 10.9853 11.0955 11.0955 11.3287 11.3287 11.5845 11.5845 11.6810 11.6810 11.7645 11.7645 11.9034 11.9034 12.0503 12.0503 12.2113 12.2113 12.5911 12.5911 12.7268 12.7268 12.8466 12.8466 13.3305 13.3305 13.4698 13.4698 13.4946 13.4946 13.7648 13.7648 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2082 0.1311 ( 14409 PWs) bands (ev): -4.6805 -4.6805 -4.6434 -4.6434 -4.4313 -4.4313 -4.3577 -4.3577 -3.9586 -3.9586 -3.9185 -3.9185 -3.0523 -3.0523 -3.0474 -3.0474 -3.0309 -3.0309 -3.0252 -3.0252 -3.0095 -3.0095 -2.9920 -2.9920 -2.9229 -2.9229 -2.9125 -2.9125 -0.9522 -0.9522 -0.9360 -0.9360 -0.9181 -0.9181 -0.9026 -0.9026 -0.8652 -0.8652 -0.8509 -0.8509 -0.8430 -0.8430 -0.8368 -0.8368 -0.7946 -0.7946 -0.7908 -0.7908 -0.7456 -0.7456 -0.7324 -0.7324 1.9214 1.9214 1.9991 1.9991 2.2297 2.2297 2.3214 2.3214 2.4294 2.4294 2.5676 2.5676 2.8326 2.8326 2.9132 2.9132 3.1558 3.1558 3.3344 3.3344 3.4883 3.4883 3.5463 3.5463 3.6865 3.6865 3.7297 3.7297 3.8771 3.8771 3.9343 3.9343 4.0075 4.0075 4.0559 4.0559 4.1488 4.1488 4.1998 4.1998 4.2536 4.2536 4.3276 4.3276 4.4190 4.4190 4.4512 4.4512 4.6273 4.6273 4.6890 4.6890 4.8562 4.8562 4.9269 4.9269 5.0691 5.0691 5.1943 5.1943 5.3306 5.3306 5.3802 5.3802 5.4766 5.4766 5.5317 5.5317 5.5782 5.5782 5.6512 5.6512 5.7802 5.7802 5.8302 5.8302 5.9489 5.9489 5.9901 5.9901 6.0258 6.0258 6.0845 6.0845 6.1810 6.1810 6.2828 6.2828 6.3034 6.3034 6.3937 6.3937 6.5227 6.5227 6.6093 6.6093 6.7408 6.7408 6.8356 6.8356 6.9906 6.9906 7.1670 7.1670 7.3179 7.3179 7.4110 7.4110 7.5723 7.5723 7.6387 7.6387 7.7631 7.7631 7.8214 7.8214 8.0285 8.0285 8.0922 8.0922 8.3369 8.3369 8.4690 8.4690 10.1460 10.1460 10.5912 10.5912 10.7552 10.7552 11.0162 11.0162 11.2740 11.2740 11.5068 11.5068 11.6708 11.6708 11.7636 11.7636 12.0605 12.0605 12.1933 12.1933 12.3310 12.3310 12.4912 12.4912 12.6378 12.6378 12.8847 12.8847 13.0967 13.0967 13.4558 13.4558 13.7588 13.7588 13.9214 13.9214 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 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.2755 ev ! total energy = -1272.51401504 Ry Harris-Foulkes estimate = -1272.51401504 Ry estimated scf accuracy < 5.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -158.61239375 Ry hartree contribution = 224.24111689 Ry xc contribution = -413.36462734 Ry ewald contribution = -924.77811084 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 24 iterations Writing output data file Tl2Au4S3.save init_run : 11.84s CPU 7.53s WALL ( 1 calls) electrons : 570.52s CPU 413.18s WALL ( 1 calls) Called by init_run: wfcinit : 8.89s CPU 5.69s WALL ( 1 calls) potinit : 0.44s CPU 0.27s WALL ( 1 calls) Called by electrons: c_bands : 423.46s CPU 333.56s WALL ( 25 calls) sum_band : 119.18s CPU 62.95s WALL ( 25 calls) v_of_rho : 1.17s CPU 0.60s WALL ( 25 calls) v_h : 0.08s CPU 0.04s WALL ( 25 calls) v_xc : 1.09s CPU 0.57s WALL ( 25 calls) newd : 24.93s CPU 14.15s WALL ( 25 calls) mix_rho : 1.22s CPU 0.66s WALL ( 25 calls) Called by c_bands: init_us_2 : 1.44s CPU 0.78s WALL ( 612 calls) cegterg : 399.62s CPU 321.18s WALL ( 300 calls) Called by sum_band: sum_band:bec : 23.26s CPU 11.78s WALL ( 300 calls) addusdens : 12.92s CPU 7.78s WALL ( 25 calls) Called by *egterg: h_psi : 255.49s CPU 178.84s WALL ( 1105 calls) s_psi : 36.07s CPU 33.75s WALL ( 1105 calls) g_psi : 0.24s CPU 0.24s WALL ( 793 calls) cdiaghg : 71.48s CPU 71.80s WALL ( 1081 calls) cegterg:over : 14.76s CPU 14.72s WALL ( 793 calls) cegterg:upda : 9.81s CPU 9.82s WALL ( 793 calls) cegterg:last : 5.10s CPU 5.06s WALL ( 310 calls) cdiaghg:chol : 3.76s CPU 3.82s WALL ( 1081 calls) cdiaghg:inve : 2.90s CPU 2.96s WALL ( 1081 calls) cdiaghg:para : 6.20s CPU 6.25s WALL ( 2162 calls) Called by h_psi: h_psi:vloc : 181.30s CPU 122.12s WALL ( 1105 calls) h_psi:vnl : 73.41s CPU 56.19s WALL ( 1105 calls) add_vuspsi : 37.01s CPU 29.78s WALL ( 1105 calls) General routines calbec : 60.96s CPU 38.91s WALL ( 1405 calls) fft : 3.52s CPU 1.87s WALL ( 769 calls) ffts : 0.40s CPU 0.22s WALL ( 200 calls) fftw : 216.17s CPU 138.10s WALL ( 748004 calls) interpolate : 0.95s CPU 0.51s WALL ( 200 calls) Parallel routines fft_scatter : 153.64s CPU 102.59s WALL ( 748973 calls) PWSCF : 9m52.33s CPU 7m13.58s WALL This run was terminated on: 18: 3:12 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=