Program PWSCF v.5.4.0 starts on 10Apr2017 at 20:18:41 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 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 22 22 6 1052 1052 156 Max 23 23 7 1063 1063 161 Sum 1639 1639 461 76095 76095 11381 bravais-lattice index = 14 lattice parameter (alat) = 6.8389 a.u. unit-cell volume = 787.9887 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 6.838918 celldm(2)= 1.373308 celldm(3)= 1.793866 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 1.373308 0.000000 ) a(3) = ( 0.000000 0.000000 1.793866 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.728169 -0.000000 ) b(3) = ( 0.000000 0.000000 0.557455 ) PseudoPot. # 1 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Ti 12.00 47.86700 Ti( 1.00) Si 4.00 28.08550 Si( 1.00) 4 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] 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 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 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 [0,1,0] s_v -s_v 3 -3 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 4 -4 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 2) = ( 0.0000000 0.0000000 0.1393638), wk = 0.0142857 k( 3) = ( 0.0000000 0.0000000 -0.2787277), wk = 0.0071429 k( 4) = ( 0.0000000 0.1456338 -0.0000000), wk = 0.0142857 k( 5) = ( 0.0000000 0.1456338 0.1393638), wk = 0.0285714 k( 6) = ( 0.0000000 0.1456338 -0.2787277), wk = 0.0142857 k( 7) = ( 0.0000000 0.2912676 -0.0000000), wk = 0.0142857 k( 8) = ( 0.0000000 0.2912676 0.1393638), wk = 0.0285714 k( 9) = ( 0.0000000 0.2912676 -0.2787277), wk = 0.0142857 k( 10) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0142857 k( 11) = ( 0.1428571 -0.0000000 0.1393638), wk = 0.0285714 k( 12) = ( 0.1428571 -0.0000000 -0.2787277), wk = 0.0142857 k( 13) = ( 0.1428571 0.1456338 -0.0000000), wk = 0.0285714 k( 14) = ( 0.1428571 0.1456338 0.1393638), wk = 0.0571429 k( 15) = ( 0.1428571 0.1456338 -0.2787277), wk = 0.0285714 k( 16) = ( 0.1428571 0.2912676 -0.0000000), wk = 0.0285714 k( 17) = ( 0.1428571 0.2912676 0.1393638), wk = 0.0571429 k( 18) = ( 0.1428571 0.2912676 -0.2787277), wk = 0.0285714 k( 19) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0142857 k( 20) = ( 0.2857143 -0.0000000 0.1393638), wk = 0.0285714 k( 21) = ( 0.2857143 -0.0000000 -0.2787277), wk = 0.0142857 k( 22) = ( 0.2857143 0.1456338 -0.0000000), wk = 0.0285714 k( 23) = ( 0.2857143 0.1456338 0.1393638), wk = 0.0571429 k( 24) = ( 0.2857143 0.1456338 -0.2787277), wk = 0.0285714 k( 25) = ( 0.2857143 0.2912676 -0.0000000), wk = 0.0285714 k( 26) = ( 0.2857143 0.2912676 0.1393638), wk = 0.0571429 k( 27) = ( 0.2857143 0.2912676 -0.2787277), wk = 0.0285714 k( 28) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0142857 k( 29) = ( 0.4285714 -0.0000000 0.1393638), wk = 0.0285714 k( 30) = ( 0.4285714 -0.0000000 -0.2787277), wk = 0.0142857 k( 31) = ( 0.4285714 0.1456338 -0.0000000), wk = 0.0285714 k( 32) = ( 0.4285714 0.1456338 0.1393638), wk = 0.0571429 k( 33) = ( 0.4285714 0.1456338 -0.2787277), wk = 0.0285714 k( 34) = ( 0.4285714 0.2912676 -0.0000000), wk = 0.0285714 k( 35) = ( 0.4285714 0.2912676 0.1393638), wk = 0.0571429 k( 36) = ( 0.4285714 0.2912676 -0.2787277), wk = 0.0285714 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0142857 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0071429 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0142857 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0285714 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0142857 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0142857 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0285714 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0142857 k( 10) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0142857 k( 11) = ( 0.1428571 -0.0000000 0.2500000), wk = 0.0285714 k( 12) = ( 0.1428571 -0.0000000 -0.5000000), wk = 0.0142857 k( 13) = ( 0.1428571 0.2000000 -0.0000000), wk = 0.0285714 k( 14) = ( 0.1428571 0.2000000 0.2500000), wk = 0.0571429 k( 15) = ( 0.1428571 0.2000000 -0.5000000), wk = 0.0285714 k( 16) = ( 0.1428571 0.4000000 -0.0000000), wk = 0.0285714 k( 17) = ( 0.1428571 0.4000000 0.2500000), wk = 0.0571429 k( 18) = ( 0.1428571 0.4000000 -0.5000000), wk = 0.0285714 k( 19) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0142857 k( 20) = ( 0.2857143 -0.0000000 0.2500000), wk = 0.0285714 k( 21) = ( 0.2857143 -0.0000000 -0.5000000), wk = 0.0142857 k( 22) = ( 0.2857143 0.2000000 -0.0000000), wk = 0.0285714 k( 23) = ( 0.2857143 0.2000000 0.2500000), wk = 0.0571429 k( 24) = ( 0.2857143 0.2000000 -0.5000000), wk = 0.0285714 k( 25) = ( 0.2857143 0.4000000 -0.0000000), wk = 0.0285714 k( 26) = ( 0.2857143 0.4000000 0.2500000), wk = 0.0571429 k( 27) = ( 0.2857143 0.4000000 -0.5000000), wk = 0.0285714 k( 28) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0142857 k( 29) = ( 0.4285714 -0.0000000 0.2500000), wk = 0.0285714 k( 30) = ( 0.4285714 -0.0000000 -0.5000000), wk = 0.0142857 k( 31) = ( 0.4285714 0.2000000 -0.0000000), wk = 0.0285714 k( 32) = ( 0.4285714 0.2000000 0.2500000), wk = 0.0571429 k( 33) = ( 0.4285714 0.2000000 -0.5000000), wk = 0.0285714 k( 34) = ( 0.4285714 0.4000000 -0.0000000), wk = 0.0285714 k( 35) = ( 0.4285714 0.4000000 0.2500000), wk = 0.0571429 k( 36) = ( 0.4285714 0.4000000 -0.5000000), wk = 0.0285714 Dense grid: 76095 G-vectors FFT dimensions: ( 40, 54, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 264, 76) NL pseudopotentials 0.55 Mb ( 132, 272) Each V/rho on FFT grid 0.03 Mb ( 2160) Each G-vector array 0.01 Mb ( 1055) G-vector shells 0.00 Mb ( 539) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.22 Mb ( 264, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.63 Mb ( 272, 2, 76) Arrays for rho mixing 0.26 Mb ( 2160, 8) Initial potential from superposition of free atoms starting charge 63.55005, renormalised to 64.00000 Starting wfc are 32 randomized atomic wfcs + 44 random wfc total cpu time spent up to now is 5.8 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.9 total cpu time spent up to now is 42.6 secs total energy = -505.99084163 Ry Harris-Foulkes estimate = -507.39769308 Ry estimated scf accuracy < 1.70643312 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-03, avg # of iterations = 5.5 total cpu time spent up to now is 65.1 secs total energy = -503.45420167 Ry Harris-Foulkes estimate = -512.16788521 Ry estimated scf accuracy < 46.85129743 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-03, avg # of iterations = 5.4 total cpu time spent up to now is 87.1 secs total energy = -506.07205779 Ry Harris-Foulkes estimate = -508.36981640 Ry estimated scf accuracy < 18.45923947 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-03, avg # of iterations = 4.6 total cpu time spent up to now is 102.5 secs total energy = -507.08946522 Ry Harris-Foulkes estimate = -507.34102977 Ry estimated scf accuracy < 1.38620876 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-03, avg # of iterations = 3.7 total cpu time spent up to now is 115.8 secs total energy = -507.19617132 Ry Harris-Foulkes estimate = -507.23685833 Ry estimated scf accuracy < 0.12554283 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 6.4 total cpu time spent up to now is 136.1 secs total energy = -507.23027595 Ry Harris-Foulkes estimate = -507.23798821 Ry estimated scf accuracy < 0.03345274 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-05, avg # of iterations = 3.7 total cpu time spent up to now is 151.0 secs total energy = -507.23131196 Ry Harris-Foulkes estimate = -507.23672751 Ry estimated scf accuracy < 0.01686596 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-05, avg # of iterations = 3.7 total cpu time spent up to now is 165.6 secs total energy = -507.23380342 Ry Harris-Foulkes estimate = -507.23505307 Ry estimated scf accuracy < 0.00461018 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-06, avg # of iterations = 4.1 total cpu time spent up to now is 180.3 secs total energy = -507.23446397 Ry Harris-Foulkes estimate = -507.23453791 Ry estimated scf accuracy < 0.00023717 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-07, avg # of iterations = 6.5 total cpu time spent up to now is 201.6 secs total energy = -507.23454885 Ry Harris-Foulkes estimate = -507.23456308 Ry estimated scf accuracy < 0.00005937 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-08, avg # of iterations = 2.4 total cpu time spent up to now is 216.0 secs total energy = -507.23455262 Ry Harris-Foulkes estimate = -507.23455491 Ry estimated scf accuracy < 0.00001571 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-08, avg # of iterations = 4.5 total cpu time spent up to now is 232.0 secs total energy = -507.23455411 Ry Harris-Foulkes estimate = -507.23455524 Ry estimated scf accuracy < 0.00000387 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-09, avg # of iterations = 4.5 total cpu time spent up to now is 248.8 secs total energy = -507.23455375 Ry Harris-Foulkes estimate = -507.23455611 Ry estimated scf accuracy < 0.00001619 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-09, avg # of iterations = 4.5 total cpu time spent up to now is 264.0 secs total energy = -507.23455482 Ry Harris-Foulkes estimate = -507.23455514 Ry estimated scf accuracy < 0.00000167 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-09, avg # of iterations = 2.8 total cpu time spent up to now is 277.6 secs total energy = -507.23455497 Ry Harris-Foulkes estimate = -507.23455498 Ry estimated scf accuracy < 0.00000004 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-11, avg # of iterations = 6.1 total cpu time spent up to now is 297.7 secs total energy = -507.23455500 Ry Harris-Foulkes estimate = -507.23455502 Ry estimated scf accuracy < 0.00000013 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-11, avg # of iterations = 3.1 total cpu time spent up to now is 310.6 secs total energy = -507.23455501 Ry Harris-Foulkes estimate = -507.23455501 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-11, avg # of iterations = 4.2 total cpu time spent up to now is 325.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9547 PWs) bands (ev): -43.5563 -43.5563 -43.5222 -43.5222 -43.2268 -43.2268 -42.8334 -42.8334 -20.2917 -20.2917 -20.2625 -20.2625 -20.0042 -20.0042 -19.7656 -19.7656 -19.6638 -19.6638 -19.6477 -19.6477 -19.6058 -19.6058 -19.5160 -19.5160 -19.3734 -19.3734 -19.2801 -19.2801 -19.1278 -19.1278 -19.0191 -19.0191 1.3950 1.3950 3.6555 3.6555 5.6525 5.6525 7.2291 7.2291 8.3982 8.3982 8.7091 8.7091 9.3208 9.3208 9.5665 9.5665 10.1689 10.1689 10.8048 10.8048 11.1014 11.1014 11.7841 11.7841 12.4023 12.4023 12.5421 12.5421 12.8066 12.8066 13.1975 13.1975 13.8533 13.8533 13.8606 13.8606 14.0917 14.0917 14.2052 14.2052 14.7969 14.7969 14.8267 14.8267 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 0.0109 0.0109 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 0.1394 ( 9569 PWs) bands (ev): -43.5558 -43.5558 -43.5227 -43.5227 -43.2267 -43.2267 -42.8334 -42.8334 -20.2893 -20.2875 -20.2649 -20.2634 -20.0019 -20.0008 -19.7651 -19.7643 -19.6627 -19.6625 -19.6465 -19.6458 -19.5983 -19.5981 -19.5291 -19.5279 -19.3712 -19.3698 -19.2799 -19.2799 -19.1328 -19.1327 -19.0221 -19.0211 1.5844 1.5861 3.1684 3.1716 5.9461 5.9474 7.5966 7.5997 8.0528 8.0587 8.7262 8.7305 9.1508 9.1595 9.7099 9.7103 10.6514 10.6526 10.6647 10.6654 11.1485 11.1526 11.5491 11.5511 12.5063 12.5087 12.6061 12.6136 12.7748 12.7772 13.0213 13.0304 13.8474 13.8568 14.0685 14.0719 14.2285 14.2307 14.2872 14.2885 14.7367 14.7393 14.7760 14.7787 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 0.9998 0.9996 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 0.0000-0.2787 ( 9550 PWs) bands (ev): -43.5553 -43.5553 -43.5232 -43.5232 -43.2267 -43.2267 -42.8335 -42.8335 -20.2846 -20.2846 -20.2663 -20.2663 -19.9985 -19.9985 -19.7638 -19.7638 -19.6613 -19.6613 -19.6452 -19.6452 -19.5845 -19.5845 -19.5466 -19.5466 -19.3675 -19.3675 -19.2797 -19.2797 -19.1381 -19.1381 -19.0239 -19.0239 1.9198 1.9198 2.6125 2.6125 6.2464 6.2464 7.4320 7.4320 8.4441 8.4441 8.4928 8.4928 9.3952 9.3952 9.9533 9.9533 10.2548 10.2548 10.4040 10.4040 11.3425 11.3425 11.7958 11.7958 12.3990 12.3990 12.4789 12.4789 13.0825 13.0825 13.3938 13.3938 13.6235 13.6235 13.6914 13.6914 14.2490 14.2490 14.4239 14.4239 14.5778 14.5778 14.6093 14.6093 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 0.9809 0.9809 0.0000 0.0000 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 0.1456-0.0000 ( 9527 PWs) bands (ev): -43.5558 -43.5558 -43.5220 -43.5220 -43.2273 -43.2273 -42.8337 -42.8337 -20.2872 -20.2872 -20.2576 -20.2576 -20.0040 -20.0040 -19.7610 -19.7610 -19.6560 -19.6560 -19.6452 -19.6452 -19.6066 -19.6066 -19.5194 -19.5194 -19.3784 -19.3784 -19.2886 -19.2886 -19.1311 -19.1311 -19.0264 -19.0264 1.5503 1.5503 3.6988 3.6988 5.3266 5.3266 7.1507 7.1507 7.7840 7.7840 8.9102 8.9102 9.6452 9.6452 9.6562 9.6562 10.8288 10.8288 11.1258 11.1258 11.2141 11.2141 11.9774 11.9774 12.3292 12.3292 12.4003 12.4003 12.9913 12.9913 13.3053 13.3053 13.4256 13.4256 13.8483 13.8483 13.8938 13.8938 13.9005 13.9005 14.4266 14.4266 14.6687 14.6687 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 0.0000 0.0000 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 0.1456 0.1394 ( 9514 PWs) bands (ev): -43.5553 -43.5553 -43.5224 -43.5224 -43.2273 -43.2273 -42.8337 -42.8337 -20.2844 -20.2825 -20.2604 -20.2587 -20.0018 -20.0008 -19.7603 -19.7596 -19.6547 -19.6545 -19.6431 -19.6420 -19.6001 -19.5999 -19.5330 -19.5318 -19.3763 -19.3749 -19.2884 -19.2883 -19.1359 -19.1359 -19.0298 -19.0286 1.7326 1.7344 3.2507 3.2538 5.5558 5.5574 7.1035 7.1072 7.8917 7.8953 9.0849 9.0861 9.7256 9.7271 9.7916 9.7922 10.6952 10.6958 10.9577 10.9587 11.3895 11.3942 11.7865 11.7890 12.4024 12.4050 12.7313 12.7320 12.7394 12.7400 13.1112 13.1183 13.4405 13.4458 13.7998 13.8039 13.9941 13.9972 14.2036 14.2073 14.3147 14.3230 14.4434 14.4500 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 0.8623 0.7881 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 0.1456-0.2787 ( 9536 PWs) bands (ev): -43.5548 -43.5548 -43.5230 -43.5230 -43.2272 -43.2272 -42.8338 -42.8338 -20.2791 -20.2791 -20.2623 -20.2623 -19.9986 -19.9986 -19.7589 -19.7589 -19.6532 -19.6532 -19.6407 -19.6407 -19.5863 -19.5863 -19.5515 -19.5515 -19.3725 -19.3725 -19.2880 -19.2880 -19.1410 -19.1410 -19.0318 -19.0318 2.0526 2.0526 2.7300 2.7300 5.8406 5.8406 6.7100 6.7100 8.4926 8.4926 9.1123 9.1123 9.8124 9.8124 10.0174 10.0174 10.4585 10.4585 10.5345 10.5345 11.5117 11.5117 11.9916 11.9916 12.4804 12.4804 12.5148 12.5148 12.8819 12.8819 13.3991 13.3991 13.4544 13.4544 13.5444 13.5444 13.8417 13.8417 14.0248 14.0248 14.2022 14.2022 14.2746 14.2746 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 0.0000 0.0000 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 0.2913-0.0000 ( 9490 PWs) bands (ev): -43.5550 -43.5550 -43.5215 -43.5215 -43.2282 -43.2282 -42.8341 -42.8341 -20.2798 -20.2798 -20.2492 -20.2492 -20.0037 -20.0037 -19.7526 -19.7526 -19.6461 -19.6461 -19.6409 -19.6409 -19.6047 -19.6047 -19.5250 -19.5250 -19.3885 -19.3885 -19.3019 -19.3019 -19.1375 -19.1375 -19.0379 -19.0379 1.8630 1.8630 3.7760 3.7760 4.6855 4.6855 7.1805 7.1805 7.4059 7.4059 8.8625 8.8625 9.8273 9.8273 10.4472 10.4472 10.8681 10.8681 11.1869 11.1869 11.9669 11.9669 12.1773 12.1773 12.3467 12.3467 12.5448 12.5448 12.7790 12.7790 13.2896 13.2896 13.4156 13.4156 13.5813 13.5813 13.7205 13.7205 14.0038 14.0038 14.0674 14.0674 14.2501 14.2501 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 0.0000 0.0000 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 0.2913 0.1394 ( 9523 PWs) bands (ev): -43.5545 -43.5545 -43.5220 -43.5220 -43.2281 -43.2281 -42.8342 -42.8342 -20.2766 -20.2745 -20.2528 -20.2508 -20.0018 -20.0009 -19.7517 -19.7512 -19.6422 -19.6407 -19.6384 -19.6378 -19.6012 -19.6003 -19.5391 -19.5379 -19.3865 -19.3850 -19.3014 -19.3013 -19.1418 -19.1416 -19.0418 -19.0406 2.0284 2.0303 3.4011 3.4041 4.8990 4.9008 6.5348 6.5369 7.9930 7.9984 9.4101 9.4161 9.9465 9.9469 10.5002 10.5031 10.7476 10.7481 11.1333 11.1350 11.6767 11.6815 12.1136 12.1155 12.3020 12.3081 12.7584 12.7641 12.9860 12.9910 13.0551 13.0588 13.2736 13.2887 13.5068 13.5070 13.5351 13.5369 13.8304 13.8330 14.0159 14.0256 14.1311 14.1325 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 0.9974 0.9966 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 0.2913-0.2787 ( 9510 PWs) bands (ev): -43.5540 -43.5540 -43.5225 -43.5225 -43.2281 -43.2281 -42.8343 -42.8343 -20.2699 -20.2699 -20.2557 -20.2557 -19.9990 -19.9990 -19.7502 -19.7502 -19.6391 -19.6391 -19.6337 -19.6337 -19.5890 -19.5890 -19.5591 -19.5591 -19.3829 -19.3829 -19.3008 -19.3008 -19.1463 -19.1463 -19.0443 -19.0443 2.3112 2.3112 2.9569 2.9569 5.2265 5.2265 5.9638 5.9638 8.6818 8.6818 9.6596 9.6596 10.1341 10.1341 10.4483 10.4483 10.5559 10.5559 11.1908 11.1908 11.4539 11.4539 12.1845 12.1845 12.3821 12.3821 12.6824 12.6824 12.8803 12.8803 13.1491 13.1491 13.1628 13.1628 13.3709 13.3709 13.5913 13.5913 13.6703 13.6703 13.7154 13.7154 13.7412 13.7412 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 0.2780 0.2780 0.1233 0.1233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 9501 PWs) bands (ev): -43.5555 -43.5555 -43.5216 -43.5216 -43.2266 -43.2266 -42.8327 -42.8327 -20.2921 -20.2900 -20.2637 -20.2607 -20.0060 -20.0047 -19.7690 -19.7668 -19.6647 -19.6617 -19.6488 -19.6487 -19.6112 -19.6096 -19.5197 -19.5197 -19.3764 -19.3758 -19.2910 -19.2899 -19.1369 -19.1367 -19.0224 -19.0215 1.6406 1.6426 3.7883 3.7885 5.7878 5.7949 7.4457 7.4466 7.9628 7.9648 8.8300 8.8303 9.2449 9.2551 9.4194 9.4214 9.6041 9.6042 10.6608 10.6679 11.4472 11.4480 12.0818 12.0829 12.4054 12.4066 12.5574 12.5631 12.7747 12.7751 13.2012 13.2033 13.4607 13.4653 13.7346 13.7365 13.8714 13.8746 14.2796 14.2866 14.3489 14.3587 14.8428 14.8434 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 0.0084 0.0071 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 = 0.1429-0.0000 0.1394 ( 9533 PWs) bands (ev): -43.5550 -43.5550 -43.5220 -43.5220 -43.2265 -43.2265 -42.8328 -42.8328 -20.2891 -20.2862 -20.2654 -20.2623 -20.0036 -20.0018 -19.7680 -19.7658 -19.6634 -19.6603 -19.6480 -19.6469 -19.6028 -19.6019 -19.5332 -19.5319 -19.3738 -19.3723 -19.2908 -19.2897 -19.1418 -19.1415 -19.0254 -19.0240 1.8244 1.8270 3.3367 3.3398 6.0399 6.0481 7.5961 7.6001 7.9678 7.9711 8.8450 8.8518 9.2446 9.2520 9.5370 9.5385 9.6649 9.6682 10.7940 10.7946 11.2223 11.2271 11.9151 11.9177 12.2076 12.2117 12.5312 12.5389 12.7763 12.7806 12.9925 13.0047 13.5821 13.5895 13.9341 13.9359 14.0527 14.0577 14.2519 14.2570 14.6308 14.6427 14.8120 14.8174 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 0.9999 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 = 0.1429-0.0000-0.2787 ( 9580 PWs) bands (ev): -43.5545 -43.5545 -43.5225 -43.5225 -43.2264 -43.2264 -42.8329 -42.8329 -20.2851 -20.2824 -20.2673 -20.2650 -20.0007 -19.9993 -19.7668 -19.7649 -19.6619 -19.6588 -19.6474 -19.6463 -19.5875 -19.5874 -19.5521 -19.5514 -19.3701 -19.3695 -19.2907 -19.2896 -19.1470 -19.1468 -19.0277 -19.0267 2.1484 2.1504 2.8088 2.8093 6.2988 6.3076 7.2916 7.2985 8.5984 8.5991 8.6923 8.6934 9.4737 9.4760 9.6095 9.6117 9.7445 9.7482 10.3238 10.3267 11.3419 11.3459 11.6582 11.6585 12.1151 12.1184 12.3855 12.3856 13.0630 13.0645 13.1589 13.1597 13.2761 13.2820 13.7503 13.7535 14.3184 14.3222 14.4552 14.4591 14.6614 14.6615 14.8054 14.8055 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 0.9954 0.9949 0.1580 0.1505 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 = 0.1429 0.1456-0.0000 ( 9532 PWs) bands (ev): -43.5551 -43.5551 -43.5213 -43.5213 -43.2270 -43.2270 -42.8330 -42.8330 -20.2889 -20.2871 -20.2603 -20.2577 -20.0072 -20.0060 -19.7715 -19.7689 -19.6565 -19.6544 -19.6435 -19.6421 -19.6123 -19.6100 -19.5234 -19.5232 -19.3796 -19.3787 -19.2957 -19.2953 -19.1390 -19.1389 -19.0270 -19.0263 1.7928 1.7947 3.8299 3.8301 5.4920 5.4983 7.3951 7.3968 7.5163 7.5167 8.8388 8.8411 9.4069 9.4096 9.4477 9.4517 10.1150 10.1179 11.1470 11.1476 11.5685 11.5701 12.2055 12.2065 12.3022 12.3062 12.4990 12.5039 12.7849 12.7872 13.0455 13.0519 13.4127 13.4171 13.4665 13.4672 13.8741 13.8757 14.0441 14.0517 14.2813 14.2875 14.5971 14.5985 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 0.9987 0.9980 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 = 0.1429 0.1456 0.1394 ( 9529 PWs) bands (ev): -43.5546 -43.5546 -43.5218 -43.5218 -43.2269 -43.2269 -42.8330 -42.8330 -20.2857 -20.2830 -20.2624 -20.2595 -20.0049 -20.0033 -19.7703 -19.7678 -19.6554 -19.6530 -19.6405 -19.6390 -19.6051 -19.6037 -19.5371 -19.5358 -19.3771 -19.3754 -19.2954 -19.2950 -19.1436 -19.1435 -19.0302 -19.0288 1.9696 1.9722 3.4155 3.4186 5.6976 5.7042 7.0922 7.0955 7.9894 7.9922 8.9478 8.9496 9.4237 9.4254 9.6283 9.6348 10.0818 10.0849 11.1077 11.1095 11.3391 11.3428 11.9460 11.9490 12.1966 12.2012 12.4995 12.5015 12.8461 12.8484 12.9842 12.9923 13.3166 13.3281 13.7626 13.7654 13.9784 13.9841 14.0814 14.0847 14.4401 14.4476 14.5654 14.5701 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 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 = 0.1429 0.1456-0.2787 ( 9536 PWs) bands (ev): -43.5541 -43.5541 -43.5223 -43.5223 -43.2269 -43.2269 -42.8331 -42.8331 -20.2811 -20.2788 -20.2647 -20.2626 -20.0023 -20.0010 -19.7690 -19.7667 -19.6543 -19.6519 -19.6377 -19.6376 -19.5900 -19.5899 -19.5566 -19.5559 -19.3736 -19.3727 -19.2951 -19.2948 -19.1486 -19.1485 -19.0327 -19.0319 2.2781 2.2801 2.9226 2.9231 5.9494 5.9561 6.7385 6.7425 8.6143 8.6154 9.0431 9.0447 9.4755 9.4775 9.6822 9.6844 10.1288 10.1330 10.5913 10.5933 11.3195 11.3227 11.7872 11.7883 12.2625 12.2660 12.3505 12.3524 13.0765 13.0791 13.0927 13.0949 13.1711 13.1805 13.5602 13.5613 14.0547 14.0589 14.2372 14.2376 14.5074 14.5100 14.5376 14.5414 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 0.9877 0.9851 0.9605 0.9541 0.0710 0.0370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2913-0.0000 ( 9528 PWs) bands (ev): -43.5544 -43.5544 -43.5210 -43.5210 -43.2277 -43.2277 -42.8334 -42.8334 -20.2836 -20.2823 -20.2546 -20.2524 -20.0094 -20.0083 -19.7748 -19.7716 -19.6470 -19.6454 -19.6346 -19.6336 -19.6098 -19.6068 -19.5294 -19.5290 -19.3845 -19.3832 -19.3046 -19.3037 -19.1428 -19.1421 -19.0346 -19.0340 2.0991 2.1010 3.9043 3.9046 4.8903 4.8947 7.0131 7.0132 7.6304 7.6326 8.9609 8.9653 9.3308 9.3341 9.6715 9.6725 10.5261 10.5272 11.4384 11.4423 11.9057 11.9083 12.2679 12.2694 12.3542 12.3573 12.5375 12.5423 12.7940 12.8015 12.8970 12.9016 13.0924 13.0952 13.3034 13.3070 13.6495 13.6546 14.1855 14.1867 14.4394 14.4423 14.4762 14.4811 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 0.9616 0.9530 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2913 0.1394 ( 9509 PWs) bands (ev): -43.5539 -43.5539 -43.5215 -43.5215 -43.2276 -43.2276 -42.8334 -42.8334 -20.2801 -20.2776 -20.2573 -20.2546 -20.0073 -20.0060 -19.7734 -19.7703 -19.6433 -19.6419 -19.6307 -19.6279 -19.6065 -19.6038 -19.5434 -19.5420 -19.3821 -19.3802 -19.3042 -19.3034 -19.1471 -19.1463 -19.0382 -19.0369 2.2589 2.2616 3.5597 3.5626 5.0875 5.0921 6.5504 6.5525 8.1454 8.1492 9.2294 9.2312 9.4697 9.4724 9.7268 9.7355 10.5890 10.5905 11.2928 11.2952 11.4389 11.4407 11.9274 11.9289 12.4041 12.4061 12.5666 12.5730 12.7580 12.7599 12.9516 12.9549 13.1711 13.1853 13.5539 13.5562 13.7440 13.7488 14.1355 14.1416 14.2777 14.2839 14.3603 14.3712 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 0.0713 0.0264 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2913-0.2787 ( 9492 PWs) bands (ev): -43.5534 -43.5534 -43.5220 -43.5220 -43.2276 -43.2276 -42.8335 -42.8335 -20.2745 -20.2727 -20.2604 -20.2587 -20.0050 -20.0039 -19.7719 -19.7690 -19.6413 -19.6402 -19.6244 -19.6223 -19.5944 -19.5940 -19.5639 -19.5629 -19.3789 -19.3776 -19.3038 -19.3029 -19.1517 -19.1510 -19.0409 -19.0403 2.5305 2.5325 3.1418 3.1421 5.3847 5.3893 6.0693 6.0716 8.8235 8.8256 9.3526 9.3551 9.4966 9.5024 9.8659 9.8681 10.6068 10.6077 11.0117 11.0123 11.0867 11.0887 11.6560 11.6585 12.5380 12.5408 12.5643 12.5692 12.8607 12.8645 12.9857 12.9890 13.3961 13.4033 13.4291 13.4331 13.8013 13.8060 13.8755 13.8809 14.1222 14.1261 14.2437 14.2492 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 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 = 0.2857-0.0000-0.0000 ( 9502 PWs) bands (ev): -43.5537 -43.5537 -43.5200 -43.5200 -43.2260 -43.2260 -42.8313 -42.8313 -20.2911 -20.2885 -20.2636 -20.2598 -20.0092 -20.0075 -19.7765 -19.7741 -19.6646 -19.6603 -19.6485 -19.6477 -19.6215 -19.6196 -19.5273 -19.5268 -19.3826 -19.3817 -19.3150 -19.3136 -19.1577 -19.1572 -19.0282 -19.0272 2.3515 2.3555 4.1833 4.1835 5.7680 5.7815 6.8797 6.8798 7.9531 7.9566 8.6130 8.6140 9.1473 9.1525 9.4442 9.4506 9.7338 9.7422 10.8464 10.8493 11.2370 11.2449 11.9021 11.9076 12.2206 12.2274 12.4715 12.4717 12.6889 12.6897 12.9474 12.9485 13.4525 13.4575 13.6598 13.6631 13.7243 13.7256 14.0165 14.0250 14.6481 14.6618 15.0017 15.0033 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 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 = 0.2857-0.0000 0.1394 ( 9513 PWs) bands (ev): -43.5532 -43.5532 -43.5205 -43.5205 -43.2260 -43.2260 -42.8314 -42.8314 -20.2880 -20.2846 -20.2655 -20.2617 -20.0071 -20.0051 -19.7753 -19.7730 -19.6626 -19.6582 -19.6487 -19.6467 -19.6119 -19.6109 -19.5415 -19.5399 -19.3796 -19.3779 -19.3148 -19.3134 -19.1623 -19.1618 -19.0316 -19.0300 2.5163 2.5205 3.8237 3.8266 5.9080 5.9214 6.7388 6.7428 8.3432 8.3462 8.8247 8.8286 9.1835 9.1939 9.5118 9.5149 9.7875 9.7902 10.7424 10.7428 11.2303 11.2375 11.5412 11.5461 11.9628 11.9680 12.3082 12.3152 12.5334 12.5380 12.8956 12.9163 13.3421 13.3511 13.6823 13.6977 13.7363 13.7378 14.1175 14.1230 14.7205 14.7241 14.7929 14.8061 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 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 = 0.2857-0.0000-0.2787 ( 9524 PWs) bands (ev): -43.5527 -43.5527 -43.5210 -43.5210 -43.2259 -43.2259 -42.8314 -42.8314 -20.2838 -20.2804 -20.2676 -20.2647 -20.0048 -20.0029 -19.7740 -19.7720 -19.6600 -19.6554 -19.6500 -19.6478 -19.5935 -19.5930 -19.5626 -19.5622 -19.3755 -19.3746 -19.3147 -19.3133 -19.1672 -19.1668 -19.0343 -19.0331 2.8042 2.8081 3.3800 3.3814 6.0642 6.0766 6.5647 6.5719 8.7082 8.7090 9.2382 9.2407 9.3839 9.3878 9.4778 9.4788 9.7362 9.7417 10.4926 10.4980 11.1487 11.1545 11.2768 11.2777 11.6467 11.6514 12.1373 12.1375 12.5905 12.5940 12.6899 12.6946 13.3697 13.3725 13.6199 13.6242 13.9622 13.9676 14.0319 14.0410 14.4598 14.4675 15.0122 15.0180 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 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 = 0.2857 0.1456-0.0000 ( 9531 PWs) bands (ev): -43.5535 -43.5535 -43.5199 -43.5199 -43.2262 -43.2262 -42.8314 -42.8314 -20.2912 -20.2888 -20.2642 -20.2608 -20.0139 -20.0122 -19.7931 -19.7903 -19.6555 -19.6524 -19.6392 -19.6374 -19.6215 -19.6182 -19.5315 -19.5308 -19.3807 -19.3797 -19.3118 -19.3113 -19.1558 -19.1558 -19.0276 -19.0267 2.4951 2.4989 4.2175 4.2178 5.6783 5.6908 6.7250 6.7252 7.8631 7.8671 8.1182 8.1215 9.4523 9.4543 9.4633 9.4635 10.0047 10.0079 10.8544 10.8545 11.3597 11.3657 11.9607 11.9618 12.1454 12.1492 12.4698 12.4726 12.5403 12.5404 12.8799 12.8836 13.0984 13.1065 13.6837 13.6857 13.8550 13.8564 14.2258 14.2317 14.4956 14.5055 14.9413 14.9431 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 0.9413 0.8985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1456 0.1394 ( 9510 PWs) bands (ev): -43.5530 -43.5530 -43.5204 -43.5204 -43.2262 -43.2262 -42.8315 -42.8315 -20.2880 -20.2850 -20.2661 -20.2627 -20.0119 -20.0100 -19.7916 -19.7890 -19.6551 -19.6516 -19.6343 -19.6326 -19.6146 -19.6127 -19.5456 -19.5440 -19.3779 -19.3762 -19.3116 -19.3111 -19.1604 -19.1602 -19.0309 -19.0294 2.6528 2.6569 3.8919 3.8947 5.8059 5.8180 6.5919 6.5954 8.0351 8.0394 8.4963 8.4995 9.2704 9.2748 9.6336 9.6381 10.0765 10.0784 10.7658 10.7692 11.2414 11.2474 11.4834 11.4879 12.1172 12.1201 12.3715 12.3769 12.5970 12.6006 12.8034 12.8166 13.1566 13.1636 13.7431 13.7481 13.9237 13.9301 14.0736 14.0832 14.6200 14.6309 14.8202 14.8219 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 0.1821 0.1176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1456-0.2787 ( 9504 PWs) bands (ev): -43.5525 -43.5525 -43.5209 -43.5209 -43.2261 -43.2261 -42.8316 -42.8316 -20.2837 -20.2806 -20.2684 -20.2658 -20.0098 -20.0081 -19.7902 -19.7877 -19.6547 -19.6511 -19.6310 -19.6302 -19.5975 -19.5969 -19.5666 -19.5662 -19.3742 -19.3732 -19.3114 -19.3109 -19.1653 -19.1651 -19.0336 -19.0326 2.9250 2.9288 3.4829 3.4840 5.9531 5.9641 6.4303 6.4365 8.3179 8.3187 8.6870 8.6888 9.3357 9.3383 9.9290 9.9294 10.0900 10.0914 10.4664 10.4698 10.8239 10.8261 11.3508 11.3520 12.1003 12.1021 12.2553 12.2578 12.5667 12.5676 12.8328 12.8337 13.3015 13.3054 13.4459 13.4480 14.1021 14.1037 14.1557 14.1619 14.4644 14.4673 14.9058 14.9106 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 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 = 0.2857 0.2913-0.0000 ( 9527 PWs) bands (ev): -43.5532 -43.5532 -43.5197 -43.5197 -43.2265 -43.2265 -42.8316 -42.8316 -20.2911 -20.2894 -20.2649 -20.2621 -20.0215 -20.0201 -19.8139 -19.8109 -19.6481 -19.6474 -19.6355 -19.6349 -19.6055 -19.6040 -19.5382 -19.5371 -19.3752 -19.3739 -19.3096 -19.3087 -19.1532 -19.1523 -19.0270 -19.0263 2.7826 2.7862 4.2790 4.2795 5.3548 5.3635 6.4862 6.4862 7.5154 7.5164 8.4632 8.4652 9.2876 9.2928 9.5209 9.5217 10.0724 10.0763 10.7119 10.7139 11.5899 11.5914 11.9719 11.9741 12.0268 12.0290 12.3760 12.3786 12.5466 12.5508 12.8783 12.8852 13.0641 13.0704 13.4731 13.4754 14.1391 14.1457 14.1999 14.2012 14.6359 14.6401 14.9904 14.9936 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 0.9950 0.9921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2913 0.1394 ( 9520 PWs) bands (ev): -43.5527 -43.5527 -43.5202 -43.5202 -43.2265 -43.2265 -42.8317 -42.8317 -20.2879 -20.2853 -20.2670 -20.2640 -20.0197 -20.0182 -19.8123 -19.8095 -19.6466 -19.6452 -19.6266 -19.6245 -19.6048 -19.6033 -19.5522 -19.5504 -19.3727 -19.3709 -19.3095 -19.3085 -19.1576 -19.1567 -19.0304 -19.0290 2.9234 2.9275 4.0164 4.0189 5.4888 5.4972 6.3348 6.3374 7.7041 7.7058 8.7191 8.7204 9.1138 9.1226 9.5661 9.5702 10.2265 10.2299 10.5161 10.5173 11.2746 11.2761 11.8034 11.8054 12.0378 12.0414 12.4430 12.4492 12.5716 12.5733 12.8239 12.8305 13.1952 13.2021 13.8206 13.8276 14.0812 14.0839 14.2630 14.2718 14.3992 14.4147 14.8211 14.8257 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 0.0129 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2913-0.2787 ( 9510 PWs) bands (ev): -43.5522 -43.5522 -43.5207 -43.5207 -43.2264 -43.2264 -42.8317 -42.8317 -20.2832 -20.2809 -20.2695 -20.2674 -20.0178 -20.0164 -19.8107 -19.8080 -19.6464 -19.6444 -19.6075 -19.6062 -19.6036 -19.6030 -19.5729 -19.5724 -19.3696 -19.3682 -19.3094 -19.3084 -19.1623 -19.1614 -19.0330 -19.0323 3.1593 3.1629 3.6795 3.6802 5.6669 5.6748 6.1357 6.1398 8.0624 8.0631 8.4136 8.4146 9.4203 9.4211 9.9385 9.9399 10.1807 10.1810 10.2780 10.2798 10.7718 10.7742 11.4414 11.4448 12.2928 12.2978 12.6144 12.6194 12.6373 12.6425 12.7567 12.7608 13.5487 13.5510 13.5832 13.5869 14.0872 14.0888 14.1639 14.1683 14.4268 14.4289 14.8084 14.8201 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 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 = 0.4286-0.0000-0.0000 ( 9520 PWs) bands (ev): -43.5522 -43.5522 -43.5188 -43.5188 -43.2256 -43.2256 -42.8302 -42.8302 -20.2896 -20.2884 -20.2625 -20.2608 -20.0117 -20.0109 -19.7841 -19.7832 -19.6629 -19.6608 -19.6452 -19.6445 -19.6289 -19.6282 -19.5319 -19.5315 -19.3874 -19.3870 -19.3343 -19.3337 -19.1744 -19.1741 -19.0319 -19.0314 3.4437 3.4499 4.7686 4.7784 4.8132 4.8133 5.8143 5.8145 8.5279 8.5293 9.0989 9.1031 9.3088 9.3158 9.6815 9.6853 9.9052 9.9092 10.5451 10.5478 10.9606 10.9709 11.3828 11.3939 12.0678 12.0686 12.3597 12.3630 12.5082 12.5096 12.6458 12.6464 13.3438 13.3446 13.7170 13.7177 13.8884 13.8898 14.1782 14.1857 14.6194 14.6256 14.9207 14.9260 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 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 = 0.4286-0.0000 0.1394 ( 9526 PWs) bands (ev): -43.5518 -43.5518 -43.5193 -43.5193 -43.2255 -43.2255 -42.8303 -42.8303 -20.2865 -20.2845 -20.2646 -20.2626 -20.0099 -20.0088 -19.7829 -19.7819 -19.6603 -19.6582 -19.6466 -19.6450 -19.6185 -19.6172 -19.5469 -19.5451 -19.3841 -19.3827 -19.3342 -19.3335 -19.1789 -19.1786 -19.0356 -19.0343 3.5722 3.5783 4.5572 4.5579 4.9170 4.9253 5.6390 5.6435 8.7377 8.7417 9.4034 9.4054 9.4644 9.4735 9.8457 9.8512 9.9215 9.9334 10.4519 10.4530 11.0495 11.0590 11.4464 11.4552 11.6675 11.6710 11.8672 11.8688 12.0956 12.0972 12.7870 12.8084 13.2141 13.2282 13.4148 13.4183 13.8718 13.8728 14.0365 14.0439 14.2995 14.3059 15.0008 15.0077 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 0.0032 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.2787 ( 9514 PWs) bands (ev): -43.5513 -43.5513 -43.5198 -43.5198 -43.2255 -43.2255 -42.8303 -42.8303 -20.2819 -20.2803 -20.2671 -20.2658 -20.0079 -20.0070 -19.7815 -19.7807 -19.6564 -19.6541 -19.6498 -19.6484 -19.5969 -19.5965 -19.5698 -19.5698 -19.3796 -19.3791 -19.3340 -19.3333 -19.1838 -19.1835 -19.0384 -19.0379 3.7809 3.7864 4.2748 4.2774 5.0885 5.0967 5.4029 5.4073 8.9321 8.9364 9.7528 9.7585 9.8098 9.8150 9.8561 9.8623 10.0469 10.0507 10.7564 10.7622 10.8180 10.8223 10.9733 10.9793 11.2929 11.2970 11.6839 11.6877 12.0846 12.0892 12.2572 12.2622 13.4959 13.4989 13.5561 13.5585 13.5767 13.5780 13.5806 13.5843 14.2230 14.2264 15.1204 15.1270 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 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 = 0.4286 0.1456-0.0000 ( 9549 PWs) bands (ev): -43.5522 -43.5522 -43.5188 -43.5188 -43.2256 -43.2256 -42.8302 -42.8302 -20.2924 -20.2913 -20.2663 -20.2648 -20.0193 -20.0185 -19.8101 -19.8090 -19.6537 -19.6520 -19.6380 -19.6369 -19.6242 -19.6226 -19.5367 -19.5362 -19.3801 -19.3797 -19.3257 -19.3254 -19.1688 -19.1688 -19.0277 -19.0273 3.5746 3.5805 4.8239 4.8240 4.8632 4.8726 5.7931 5.7932 8.0137 8.0151 8.9311 8.9396 9.1235 9.1244 9.7469 9.7568 9.8088 9.8115 10.3308 10.3319 11.3095 11.3153 11.6255 11.6297 11.9954 11.9967 12.3170 12.3190 12.3191 12.3210 12.7848 12.7889 13.1652 13.1688 13.7692 13.7698 13.9017 13.9029 14.4353 14.4407 14.8298 14.8351 14.8442 14.8467 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 0.1061 0.0831 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1456 0.1394 ( 9534 PWs) bands (ev): -43.5517 -43.5517 -43.5193 -43.5193 -43.2256 -43.2256 -42.8303 -42.8303 -20.2893 -20.2875 -20.2684 -20.2664 -20.0176 -20.0166 -19.8086 -19.8076 -19.6538 -19.6520 -19.6293 -19.6274 -19.6207 -19.6195 -19.5513 -19.5495 -19.3772 -19.3759 -19.3256 -19.3253 -19.1734 -19.1732 -19.0313 -19.0300 3.6957 3.7016 4.6069 4.6077 4.9952 5.0034 5.6424 5.6470 8.1840 8.1874 9.0938 9.0999 9.3569 9.3595 9.6015 9.6041 9.9277 9.9335 10.2048 10.2084 11.1879 11.1919 11.5103 11.5131 11.8561 11.8580 12.2114 12.2143 12.5194 12.5214 12.6267 12.6378 13.1949 13.2059 13.5212 13.5320 13.8739 13.8770 14.1468 14.1542 14.4510 14.4550 14.9240 14.9286 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 0.0132 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1456-0.2787 ( 9496 PWs) bands (ev): -43.5512 -43.5512 -43.5198 -43.5198 -43.2255 -43.2255 -42.8303 -42.8303 -20.2849 -20.2835 -20.2707 -20.2695 -20.0157 -20.0149 -19.8071 -19.8061 -19.6539 -19.6521 -19.6255 -19.6247 -19.6021 -19.6016 -19.5736 -19.5734 -19.3731 -19.3727 -19.3255 -19.3252 -19.1782 -19.1782 -19.0339 -19.0335 3.8883 3.8935 4.3582 4.3604 5.1488 5.1565 5.4424 5.4463 8.4453 8.4480 9.0603 9.0605 9.4432 9.4488 9.7821 9.7839 10.0161 10.0165 10.4469 10.4477 10.5822 10.5843 11.2152 11.2179 12.0999 12.1059 12.2421 12.2480 12.3031 12.3057 12.6100 12.6135 13.3851 13.3859 13.4236 13.4252 13.6323 13.6330 13.8129 13.8165 14.2533 14.2554 15.0511 15.0567 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 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 = 0.4286 0.2913-0.0000 ( 9514 PWs) bands (ev): -43.5521 -43.5521 -43.5188 -43.5188 -43.2256 -43.2256 -42.8302 -42.8302 -20.2968 -20.2960 -20.2724 -20.2712 -20.0311 -20.0305 -19.8410 -19.8399 -19.6500 -19.6495 -19.6420 -19.6418 -19.5986 -19.5979 -19.5437 -19.5429 -19.3681 -19.3676 -19.3132 -19.3128 -19.1605 -19.1601 -19.0209 -19.0207 3.8325 3.8377 4.8421 4.8425 5.0289 5.0367 5.7578 5.7580 7.2443 7.2459 8.4497 8.4523 9.2755 9.2795 9.6338 9.6339 9.9881 9.9952 10.1283 10.1291 11.2669 11.2681 11.7859 11.7865 11.8487 11.8500 12.1520 12.1540 12.1786 12.1796 12.9674 12.9715 13.2904 13.2928 13.8539 13.8554 13.8893 13.8896 14.7275 14.7301 14.8588 14.8615 15.1064 15.1085 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 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 = 0.4286 0.2913 0.1394 ( 9522 PWs) bands (ev): -43.5517 -43.5517 -43.5192 -43.5192 -43.2256 -43.2256 -42.8303 -42.8303 -20.2940 -20.2923 -20.2743 -20.2726 -20.0297 -20.0288 -19.8395 -19.8384 -19.6501 -19.6490 -19.6312 -19.6294 -19.5978 -19.5971 -19.5579 -19.5561 -19.3657 -19.3645 -19.3133 -19.3129 -19.1650 -19.1645 -19.0243 -19.0232 3.9369 3.9423 4.6925 4.6929 5.1299 5.1370 5.6427 5.6473 7.4488 7.4513 8.5871 8.5904 9.1062 9.1082 9.4764 9.4794 9.8290 9.8340 10.1654 10.1704 11.2847 11.2891 11.6384 11.6421 11.7391 11.7449 12.3730 12.3734 12.4319 12.4360 12.9807 12.9849 13.3230 13.3325 13.8275 13.8308 13.9747 13.9807 14.4730 14.4777 14.7469 14.7536 14.8662 14.8716 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 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 = 0.4286 0.2913-0.2787 ( 9526 PWs) bands (ev): -43.5512 -43.5512 -43.5197 -43.5197 -43.2255 -43.2255 -42.8303 -42.8303 -20.2896 -20.2886 -20.2764 -20.2754 -20.0280 -20.0273 -19.8379 -19.8369 -19.6502 -19.6491 -19.6099 -19.6094 -19.5969 -19.5966 -19.5794 -19.5790 -19.3623 -19.3618 -19.3133 -19.3129 -19.1698 -19.1693 -19.0268 -19.0265 4.0935 4.0982 4.5139 4.5155 5.2428 5.2493 5.4994 5.5024 7.8221 7.8245 8.4674 8.4677 8.8751 8.8776 9.2683 9.2692 10.0720 10.0735 10.4801 10.4801 10.6376 10.6404 11.4009 11.4025 12.0428 12.0443 12.5861 12.5876 12.7605 12.7624 12.7860 12.7889 13.4995 13.5010 13.7224 13.7230 14.0542 14.0546 14.2221 14.2272 14.4258 14.4268 14.9549 14.9598 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 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 13.1362 ev ! total energy = -507.23455501 Ry Harris-Foulkes estimate = -507.23455501 Ry estimated scf accuracy < 9.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -180.30227409 Ry hartree contribution = 115.75212396 Ry xc contribution = -83.04630640 Ry ewald contribution = -359.63787107 Ry smearing contrib. (-TS) = -0.00022741 Ry convergence has been achieved in 18 iterations Writing output data file TiSi.save init_run : 8.45s CPU 4.47s WALL ( 1 calls) electrons : 523.78s CPU 319.26s WALL ( 1 calls) Called by init_run: wfcinit : 7.45s CPU 3.90s WALL ( 1 calls) potinit : 0.06s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 454.40s CPU 282.18s WALL ( 18 calls) sum_band : 62.22s CPU 33.31s WALL ( 18 calls) v_of_rho : 0.16s CPU 0.08s WALL ( 19 calls) v_h : 0.03s CPU 0.01s WALL ( 19 calls) v_xc : 0.14s CPU 0.07s WALL ( 19 calls) newd : 7.04s CPU 3.68s WALL ( 19 calls) mix_rho : 0.12s CPU 0.07s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.85s CPU 0.48s WALL ( 1332 calls) cegterg : 440.98s CPU 275.31s WALL ( 648 calls) Called by sum_band: sum_band:bec : 9.80s CPU 4.95s WALL ( 648 calls) addusdens : 0.68s CPU 0.44s WALL ( 18 calls) Called by *egterg: h_psi : 255.52s CPU 150.00s WALL ( 3758 calls) s_psi : 16.05s CPU 8.82s WALL ( 3758 calls) g_psi : 0.30s CPU 0.16s WALL ( 3074 calls) cdiaghg : 135.99s CPU 94.89s WALL ( 3722 calls) cegterg:over : 15.96s CPU 10.04s WALL ( 3074 calls) cegterg:upda : 10.32s CPU 6.50s WALL ( 3074 calls) cegterg:last : 2.64s CPU 2.29s WALL ( 720 calls) cdiaghg:chol : 5.23s CPU 3.55s WALL ( 3722 calls) cdiaghg:inve : 3.38s CPU 2.46s WALL ( 3722 calls) cdiaghg:para : 8.10s CPU 5.78s WALL ( 7444 calls) Called by h_psi: h_psi:vloc : 210.71s CPU 124.88s WALL ( 3758 calls) h_psi:vnl : 44.43s CPU 24.91s WALL ( 3758 calls) add_vuspsi : 26.80s CPU 14.71s WALL ( 3758 calls) General routines calbec : 24.46s CPU 13.73s WALL ( 4406 calls) fft : 0.52s CPU 0.26s WALL ( 357 calls) fftw : 248.28s CPU 145.15s WALL ( 678504 calls) Parallel routines fft_scatter : 181.26s CPU 106.16s WALL ( 678861 calls) PWSCF : 9m 2.14s CPU 5m36.01s WALL This run was terminated on: 20:24:17 10Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=