Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:36: 9 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 33 9 1805 1174 181 Max 46 34 10 1808 1192 188 Sum 1625 1223 355 65005 42627 6659 bravais-lattice index = 14 lattice parameter (alat) = 5.5369 a.u. unit-cell volume = 441.1271 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 80.0000 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)= 5.536897 celldm(2)= 1.569966 celldm(3)= 1.655290 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 1.569966 0.000000 ) a(3) = ( 0.000000 0.000000 1.655290 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.636957 -0.000000 ) b(3) = ( 0.000000 0.000000 0.604124 ) 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 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 Ti 12.00 47.86700 Ti( 1.00) Au 11.00 196.96660 Au( 1.00) 8 Sym. Ops., with inversion, found ( 4 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 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7849829 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) ( 0.7849829 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 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 ) 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 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7849829 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) ( 0.7849829 ) ( 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 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.1208247), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.2416495), wk = 0.0100000 k( 4) = ( 0.0000000 0.1273913 -0.0000000), wk = 0.0100000 k( 5) = ( 0.0000000 0.1273913 0.1208247), wk = 0.0200000 k( 6) = ( 0.0000000 0.1273913 0.2416495), wk = 0.0200000 k( 7) = ( 0.0000000 0.2547826 -0.0000000), wk = 0.0100000 k( 8) = ( 0.0000000 0.2547826 0.1208247), wk = 0.0200000 k( 9) = ( 0.0000000 0.2547826 0.2416495), wk = 0.0200000 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0100000 k( 11) = ( 0.1250000 -0.0000000 0.1208247), wk = 0.0200000 k( 12) = ( 0.1250000 -0.0000000 0.2416495), wk = 0.0200000 k( 13) = ( 0.1250000 0.1273913 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1250000 0.1273913 0.1208247), wk = 0.0400000 k( 15) = ( 0.1250000 0.1273913 0.2416495), wk = 0.0400000 k( 16) = ( 0.1250000 0.2547826 -0.0000000), wk = 0.0200000 k( 17) = ( 0.1250000 0.2547826 0.1208247), wk = 0.0400000 k( 18) = ( 0.1250000 0.2547826 0.2416495), wk = 0.0400000 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0100000 k( 20) = ( 0.2500000 -0.0000000 0.1208247), wk = 0.0200000 k( 21) = ( 0.2500000 -0.0000000 0.2416495), wk = 0.0200000 k( 22) = ( 0.2500000 0.1273913 -0.0000000), wk = 0.0200000 k( 23) = ( 0.2500000 0.1273913 0.1208247), wk = 0.0400000 k( 24) = ( 0.2500000 0.1273913 0.2416495), wk = 0.0400000 k( 25) = ( 0.2500000 0.2547826 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2500000 0.2547826 0.1208247), wk = 0.0400000 k( 27) = ( 0.2500000 0.2547826 0.2416495), wk = 0.0400000 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0100000 k( 29) = ( 0.3750000 -0.0000000 0.1208247), wk = 0.0200000 k( 30) = ( 0.3750000 -0.0000000 0.2416495), wk = 0.0200000 k( 31) = ( 0.3750000 0.1273913 -0.0000000), wk = 0.0200000 k( 32) = ( 0.3750000 0.1273913 0.1208247), wk = 0.0400000 k( 33) = ( 0.3750000 0.1273913 0.2416495), wk = 0.0400000 k( 34) = ( 0.3750000 0.2547826 -0.0000000), wk = 0.0200000 k( 35) = ( 0.3750000 0.2547826 0.1208247), wk = 0.0400000 k( 36) = ( 0.3750000 0.2547826 0.2416495), wk = 0.0400000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0050000 k( 38) = ( -0.5000000 0.0000000 0.1208247), wk = 0.0100000 k( 39) = ( -0.5000000 0.0000000 0.2416495), wk = 0.0100000 k( 40) = ( -0.5000000 0.1273913 0.0000000), wk = 0.0100000 k( 41) = ( -0.5000000 0.1273913 0.1208247), wk = 0.0200000 k( 42) = ( -0.5000000 0.1273913 0.2416495), wk = 0.0200000 k( 43) = ( -0.5000000 0.2547826 0.0000000), wk = 0.0100000 k( 44) = ( -0.5000000 0.2547826 0.1208247), wk = 0.0200000 k( 45) = ( -0.5000000 0.2547826 0.2416495), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0100000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0100000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0200000 k( 10) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0100000 k( 11) = ( 0.1250000 0.0000000 0.2000000), wk = 0.0200000 k( 12) = ( 0.1250000 0.0000000 0.4000000), wk = 0.0200000 k( 13) = ( 0.1250000 0.2000000 0.0000000), wk = 0.0200000 k( 14) = ( 0.1250000 0.2000000 0.2000000), wk = 0.0400000 k( 15) = ( 0.1250000 0.2000000 0.4000000), wk = 0.0400000 k( 16) = ( 0.1250000 0.4000000 -0.0000000), wk = 0.0200000 k( 17) = ( 0.1250000 0.4000000 0.2000000), wk = 0.0400000 k( 18) = ( 0.1250000 0.4000000 0.4000000), wk = 0.0400000 k( 19) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0100000 k( 20) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0200000 k( 21) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0200000 k( 22) = ( 0.2500000 0.2000000 -0.0000000), wk = 0.0200000 k( 23) = ( 0.2500000 0.2000000 0.2000000), wk = 0.0400000 k( 24) = ( 0.2500000 0.2000000 0.4000000), wk = 0.0400000 k( 25) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0200000 k( 26) = ( 0.2500000 0.4000000 0.2000000), wk = 0.0400000 k( 27) = ( 0.2500000 0.4000000 0.4000000), wk = 0.0400000 k( 28) = ( 0.3750000 -0.0000000 0.0000000), wk = 0.0100000 k( 29) = ( 0.3750000 -0.0000000 0.2000000), wk = 0.0200000 k( 30) = ( 0.3750000 -0.0000000 0.4000000), wk = 0.0200000 k( 31) = ( 0.3750000 0.2000000 0.0000000), wk = 0.0200000 k( 32) = ( 0.3750000 0.2000000 0.2000000), wk = 0.0400000 k( 33) = ( 0.3750000 0.2000000 0.4000000), wk = 0.0400000 k( 34) = ( 0.3750000 0.4000000 -0.0000000), wk = 0.0200000 k( 35) = ( 0.3750000 0.4000000 0.2000000), wk = 0.0400000 k( 36) = ( 0.3750000 0.4000000 0.4000000), wk = 0.0400000 k( 37) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0050000 k( 38) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0100000 k( 39) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0100000 k( 40) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0100000 k( 41) = ( -0.5000000 0.2000000 0.2000000), wk = 0.0200000 k( 42) = ( -0.5000000 0.2000000 0.4000000), wk = 0.0200000 k( 43) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0100000 k( 44) = ( -0.5000000 0.4000000 0.2000000), wk = 0.0200000 k( 45) = ( -0.5000000 0.4000000 0.4000000), wk = 0.0200000 Dense grid: 65005 G-vectors FFT dimensions: ( 40, 60, 64) Smooth grid: 42627 G-vectors FFT dimensions: ( 32, 50, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 322, 56) NL pseudopotentials 0.33 Mb ( 161, 136) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1808) G-vector shells 0.01 Mb ( 927) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.10 Mb ( 322, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.23 Mb ( 136, 2, 56) Arrays for rho mixing 0.59 Mb ( 4800, 8) Initial potential from superposition of free atoms starting charge 45.77591, renormalised to 46.00000 Starting wfc are 36 randomized atomic wfcs + 20 random wfc total cpu time spent up to now is 2.7 secs per-process dynamical memory: 30.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.1 total cpu time spent up to now is 14.6 secs total energy = -400.13102971 Ry Harris-Foulkes estimate = -401.29190051 Ry estimated scf accuracy < 1.45991019 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-03, avg # of iterations = 4.1 total cpu time spent up to now is 21.6 secs total energy = -400.33639454 Ry Harris-Foulkes estimate = -402.31416508 Ry estimated scf accuracy < 4.93884886 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-03, avg # of iterations = 4.3 total cpu time spent up to now is 28.0 secs total energy = -401.02123485 Ry Harris-Foulkes estimate = -401.06402805 Ry estimated scf accuracy < 0.08298731 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-04, avg # of iterations = 7.0 total cpu time spent up to now is 37.2 secs total energy = -401.06076293 Ry Harris-Foulkes estimate = -401.06430369 Ry estimated scf accuracy < 0.01144530 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-05, avg # of iterations = 3.2 total cpu time spent up to now is 42.0 secs total energy = -401.06190898 Ry Harris-Foulkes estimate = -401.06223001 Ry estimated scf accuracy < 0.00082365 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-06, avg # of iterations = 5.4 total cpu time spent up to now is 49.7 secs total energy = -401.06214421 Ry Harris-Foulkes estimate = -401.06230563 Ry estimated scf accuracy < 0.00035286 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.67E-07, avg # of iterations = 3.5 total cpu time spent up to now is 55.2 secs total energy = -401.06223762 Ry Harris-Foulkes estimate = -401.06228211 Ry estimated scf accuracy < 0.00022715 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-07, avg # of iterations = 1.0 total cpu time spent up to now is 58.9 secs total energy = -401.06223412 Ry Harris-Foulkes estimate = -401.06225070 Ry estimated scf accuracy < 0.00004784 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-07, avg # of iterations = 3.9 total cpu time spent up to now is 64.2 secs total energy = -401.06224588 Ry Harris-Foulkes estimate = -401.06224856 Ry estimated scf accuracy < 0.00000870 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-08, avg # of iterations = 2.6 total cpu time spent up to now is 69.0 secs total energy = -401.06224730 Ry Harris-Foulkes estimate = -401.06224733 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 6.6 total cpu time spent up to now is 77.9 secs total energy = -401.06224757 Ry Harris-Foulkes estimate = -401.06224759 Ry estimated scf accuracy < 0.00000013 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 2.1 total cpu time spent up to now is 82.1 secs total energy = -401.06224756 Ry Harris-Foulkes estimate = -401.06224757 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-11, avg # of iterations = 4.0 total cpu time spent up to now is 87.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5293 PWs) bands (ev): -41.1126 -41.1126 -41.0741 -41.0741 -17.8242 -17.8242 -17.7074 -17.7074 -17.2680 -17.2680 -17.1053 -17.1053 -16.9423 -16.9423 -16.9369 -16.9369 7.0526 7.0526 9.0545 9.0545 9.1854 9.1854 9.3407 9.3407 9.3827 9.3827 11.0657 11.0657 11.3751 11.3751 11.5201 11.5201 11.7915 11.7915 12.3937 12.3937 12.4793 12.4793 13.2504 13.2504 14.6166 14.6166 15.6221 15.6221 15.9041 15.9041 16.1527 16.1527 16.2140 16.2140 17.7715 17.7715 18.1577 18.1577 18.2301 18.2301 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 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1208 ( 5334 PWs) bands (ev): -41.1120 -41.1120 -41.0744 -41.0744 -17.8226 -17.8226 -17.7110 -17.7110 -17.2652 -17.2652 -17.1105 -17.1105 -16.9424 -16.9424 -16.9379 -16.9379 7.3368 7.3368 9.0731 9.0731 9.2692 9.2692 9.4318 9.4318 9.5038 9.5038 11.0438 11.0438 11.3515 11.3515 11.5021 11.5021 11.7980 11.7980 12.1944 12.1944 12.4167 12.4167 12.7125 12.7125 14.6766 14.6766 15.5353 15.5353 15.8070 15.8070 16.0582 16.0582 16.1541 16.1541 17.8850 17.8850 18.0071 18.0071 18.1207 18.1207 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 0.6517 0.6517 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2416 ( 5334 PWs) bands (ev): -41.1110 -41.1110 -41.0750 -41.0750 -17.8198 -17.8198 -17.7172 -17.7172 -17.2602 -17.2602 -17.1195 -17.1195 -16.9424 -16.9424 -16.9395 -16.9395 8.0068 8.0068 8.9844 8.9844 9.4331 9.4331 9.6374 9.6374 9.7948 9.7948 10.5419 10.5419 11.2805 11.2805 11.4793 11.4793 11.7181 11.7181 11.9371 11.9371 12.1087 12.1087 12.5053 12.5053 14.6909 14.6909 15.5058 15.5058 15.6653 15.6653 15.8949 15.8949 16.0539 16.0539 16.9725 16.9725 17.6616 17.6616 17.8028 17.8028 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 0.7198 0.7198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1274-0.0000 ( 5329 PWs) bands (ev): -41.1088 -41.1088 -41.0776 -41.0776 -17.8162 -17.8162 -17.7225 -17.7225 -17.2512 -17.2512 -17.1211 -17.1211 -16.9413 -16.9413 -16.9370 -16.9370 7.3833 7.3833 8.9988 8.9988 9.2403 9.2403 9.2858 9.2858 9.6914 9.6914 10.9752 10.9752 11.2483 11.2483 11.5046 11.5046 11.7455 11.7455 12.1980 12.1980 12.4963 12.4963 12.8940 12.8940 14.8633 14.8633 15.3757 15.3757 15.8181 15.8181 16.1137 16.1137 16.4477 16.4477 17.6621 17.6621 17.9812 17.9812 18.2510 18.2513 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 0.0307 0.0307 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1274 0.1208 ( 5324 PWs) bands (ev): -41.1083 -41.1083 -41.0779 -41.0779 -17.8156 -17.8156 -17.7261 -17.7261 -17.2489 -17.2489 -17.1254 -17.1254 -16.9416 -16.9416 -16.9373 -16.9373 7.6452 7.6452 9.0171 9.0171 9.3390 9.3390 9.3995 9.3995 9.7748 9.7748 10.8927 10.8927 11.2856 11.2856 11.4630 11.4630 11.7078 11.7078 12.1136 12.1136 12.4812 12.4812 13.0087 13.0087 13.9894 13.9894 15.5321 15.5321 15.7166 15.7166 15.9306 15.9306 16.4068 16.4068 17.5558 17.5558 17.8082 17.8082 18.0161 18.0161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1274 0.2416 ( 5331 PWs) bands (ev): -41.1075 -41.1075 -41.0783 -41.0783 -17.8143 -17.8143 -17.7322 -17.7322 -17.2448 -17.2448 -17.1326 -17.1326 -16.9419 -16.9419 -16.9378 -16.9378 8.2371 8.2371 8.9646 8.9646 9.5020 9.5020 9.6112 9.6112 9.9823 9.9823 10.6685 10.6685 11.2678 11.2678 11.4560 11.4560 11.6901 11.6901 12.0599 12.0599 12.2020 12.2020 12.5345 12.5345 14.1637 14.1637 14.9703 14.9703 15.5665 15.5665 15.6138 15.6138 16.4324 16.4324 16.9850 16.9850 17.4865 17.4865 17.6641 17.6641 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2548-0.0000 ( 5316 PWs) bands (ev): -41.0989 -41.0989 -41.0870 -41.0870 -17.7926 -17.7926 -17.7573 -17.7573 -17.2100 -17.2100 -17.1611 -17.1611 -16.9393 -16.9393 -16.9377 -16.9377 8.1985 8.1985 8.8233 8.8233 9.4247 9.4247 9.5957 9.5957 9.7594 9.7594 10.3291 10.3291 11.2775 11.2775 11.4017 11.4017 11.6771 11.6771 11.9452 11.9452 12.2943 12.2943 12.4473 12.4473 15.1484 15.1484 15.5898 15.5898 15.9284 15.9284 16.3470 16.3470 16.5282 16.5282 16.7210 16.7210 17.7639 17.7639 17.8411 17.8411 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2548 0.1208 ( 5322 PWs) bands (ev): -41.0987 -41.0987 -41.0871 -41.0871 -17.7940 -17.7940 -17.7603 -17.7603 -17.2093 -17.2093 -17.1630 -17.1630 -16.9393 -16.9393 -16.9373 -16.9373 8.3740 8.3740 8.8858 8.8858 9.4748 9.4748 9.6765 9.6765 9.8658 9.8658 10.4164 10.4164 11.2937 11.2937 11.4192 11.4192 11.6780 11.6780 12.0903 12.0903 12.3719 12.3719 12.4879 12.4879 14.2864 14.2864 15.3143 15.3143 15.6755 15.6755 15.7495 15.7495 16.5740 16.5740 16.9564 16.9564 17.5736 17.5736 17.7545 17.7545 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2548 0.2416 ( 5324 PWs) bands (ev): -41.0983 -41.0983 -41.0871 -41.0871 -17.7961 -17.7961 -17.7652 -17.7652 -17.2080 -17.2080 -17.1661 -17.1661 -16.9391 -16.9391 -16.9369 -16.9369 8.6962 8.6962 8.9312 8.9312 9.5618 9.5618 9.6465 9.6465 10.3319 10.3319 10.7663 10.7663 11.3236 11.3236 11.5167 11.5167 11.7140 11.7140 12.2263 12.2263 12.3852 12.3852 12.5446 12.5446 13.1505 13.1505 14.1639 14.1639 15.4382 15.4382 15.4518 15.4518 16.5785 16.5785 16.7621 16.7621 17.2897 17.2897 17.4944 17.4944 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.0000 ( 5302 PWs) bands (ev): -41.1070 -41.1070 -41.0687 -41.0687 -17.8269 -17.8269 -17.7145 -17.7145 -17.2625 -17.2625 -17.1019 -17.1019 -16.9831 -16.9831 -16.9755 -16.9755 7.4050 7.4050 9.3249 9.3249 9.3827 9.3827 9.4442 9.4442 9.5010 9.5010 10.8554 10.8554 11.3042 11.3042 11.4292 11.4292 11.6371 11.6371 12.2883 12.2883 12.3611 12.3611 13.3632 13.3632 14.6318 14.6318 15.3426 15.3426 16.0901 16.0901 16.1730 16.1730 16.4624 16.4624 17.7142 17.7142 17.9465 17.9465 18.1571 18.1571 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 0.1528 0.1528 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1208 ( 5323 PWs) bands (ev): -41.1065 -41.1065 -41.0691 -41.0691 -17.8251 -17.8251 -17.7177 -17.7177 -17.2595 -17.2595 -17.1070 -17.1070 -16.9830 -16.9830 -16.9762 -16.9762 7.6819 7.6819 9.3827 9.3827 9.4565 9.4565 9.5048 9.5048 9.5844 9.5844 10.8190 10.8190 11.3061 11.3061 11.3974 11.3974 11.6402 11.6402 12.0710 12.0710 12.2514 12.2514 12.7468 12.7468 14.8762 14.8762 15.4587 15.4587 16.0260 16.0260 16.1347 16.1347 16.3794 16.3794 17.4723 17.4723 17.6742 17.6742 18.0529 18.0529 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 0.9525 0.9525 0.0067 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.2416 ( 5335 PWs) bands (ev): -41.1056 -41.1056 -41.0697 -41.0697 -17.8219 -17.8219 -17.7233 -17.7233 -17.2542 -17.2542 -17.1155 -17.1155 -16.9829 -16.9829 -16.9774 -16.9774 8.3551 8.3551 9.3270 9.3270 9.5702 9.5702 9.6696 9.6696 9.8442 9.8442 10.4419 10.4419 11.1795 11.1795 11.4141 11.4141 11.5980 11.5980 11.7361 11.7361 11.8844 11.8844 12.3437 12.3437 15.1706 15.1706 15.6695 15.6695 15.9131 15.9131 16.0739 16.0739 16.2411 16.2411 17.1185 17.1185 17.5545 17.5545 17.6901 17.6901 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 0.3712 0.3712 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1274-0.0000 ( 5317 PWs) bands (ev): -41.1033 -41.1033 -41.0723 -41.0723 -17.8189 -17.8189 -17.7287 -17.7287 -17.2463 -17.2463 -17.1181 -17.1181 -16.9813 -16.9813 -16.9750 -16.9750 7.7291 7.7291 9.2895 9.2895 9.3762 9.3762 9.4742 9.4742 9.7562 9.7562 10.7978 10.7978 11.2357 11.2357 11.3492 11.3492 11.6215 11.6215 12.0476 12.0476 12.3956 12.3956 12.8484 12.8484 14.9727 14.9727 15.3425 15.3425 16.0453 16.0453 16.1485 16.1485 16.6090 16.6090 17.3343 17.3343 17.7928 17.7928 18.0956 18.0956 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 0.8291 0.8291 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1274 0.1208 ( 5331 PWs) bands (ev): -41.1028 -41.1028 -41.0726 -41.0726 -17.8181 -17.8181 -17.7319 -17.7319 -17.2439 -17.2439 -17.1222 -17.1222 -16.9813 -16.9813 -16.9749 -16.9749 7.9801 7.9801 9.3190 9.3190 9.4743 9.4743 9.5493 9.5493 9.8147 9.8147 10.7272 10.7272 11.2085 11.2085 11.3748 11.3748 11.5771 11.5771 11.9030 11.9030 12.2971 12.2971 13.0166 13.0166 14.1885 14.1885 15.6208 15.6208 15.9658 15.9658 16.0843 16.0843 16.4859 16.4859 17.3213 17.3213 17.4403 17.4403 18.1312 18.1312 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 0.9994 0.9994 0.2155 0.2155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1274 0.2416 ( 5325 PWs) bands (ev): -41.1021 -41.1021 -41.0730 -41.0730 -17.8164 -17.8164 -17.7373 -17.7373 -17.2396 -17.2396 -17.1292 -17.1292 -16.9813 -16.9813 -16.9750 -16.9750 8.5683 8.5683 9.2857 9.2857 9.6096 9.6096 9.6893 9.6893 9.9670 9.9670 10.5227 10.5227 11.1221 11.1221 11.4290 11.4290 11.5447 11.5447 11.8549 11.8549 12.0801 12.0801 12.4088 12.4088 14.4494 14.4494 15.2942 15.2942 15.8432 15.8432 15.8950 15.8950 16.5288 16.5288 17.0660 17.0660 17.2971 17.2971 17.7402 17.7402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2548-0.0000 ( 5320 PWs) bands (ev): -41.0935 -41.0935 -41.0817 -41.0817 -17.7958 -17.7958 -17.7617 -17.7617 -17.2062 -17.2062 -17.1581 -17.1581 -16.9780 -16.9780 -16.9751 -16.9751 8.5504 8.5504 9.1888 9.1888 9.5206 9.5206 9.7244 9.7244 9.8099 9.8099 10.3333 10.3333 11.1544 11.1544 11.2565 11.2565 11.5956 11.5956 11.8227 11.8227 12.0975 12.0975 12.3160 12.3160 15.3823 15.3823 15.6647 15.6647 16.1091 16.1091 16.2683 16.2683 16.5568 16.5568 16.7177 16.7177 17.6484 17.6484 17.8621 17.8622 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 0.0427 0.0427 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2548 0.1208 ( 5311 PWs) bands (ev): -41.0933 -41.0933 -41.0818 -41.0818 -17.7968 -17.7968 -17.7643 -17.7643 -17.2055 -17.2055 -17.1600 -17.1600 -16.9776 -16.9776 -16.9744 -16.9744 8.7047 8.7047 9.2315 9.2315 9.5691 9.5691 9.7390 9.7390 9.9192 9.9192 10.3769 10.3769 11.1568 11.1568 11.2653 11.2653 11.5927 11.5927 11.9060 11.9060 12.1924 12.1924 12.4779 12.4779 14.4697 14.4697 15.3461 15.3461 15.9254 15.9254 16.0158 16.0158 16.5526 16.5526 16.9180 16.9180 17.5024 17.5024 17.9475 17.9475 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 0.9770 0.9770 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2548 0.2416 ( 5312 PWs) bands (ev): -41.0929 -41.0929 -41.0819 -41.0819 -17.7983 -17.7983 -17.7685 -17.7685 -17.2043 -17.2043 -17.1632 -17.1632 -16.9768 -16.9768 -16.9734 -16.9734 8.9981 8.9981 9.2358 9.2358 9.6340 9.6340 9.7116 9.7116 10.2509 10.2509 10.5701 10.5701 11.0761 11.0761 11.3008 11.3008 11.7655 11.7655 12.0068 12.0068 12.2617 12.2617 12.8794 12.8794 13.2372 13.2372 14.3852 14.3852 15.7493 15.7493 15.7873 15.7873 16.7165 16.7165 16.9235 16.9235 17.3482 17.3482 17.5989 17.5989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 5328 PWs) bands (ev): -41.0936 -41.0936 -41.0559 -41.0559 -17.8371 -17.8371 -17.7376 -17.7376 -17.2493 -17.2493 -17.1018 -17.1018 -17.0766 -17.0766 -17.0534 -17.0534 8.3154 8.3154 9.4918 9.4918 9.6091 9.6091 9.8910 9.8910 9.9255 9.9255 10.8008 10.8008 10.9387 10.9387 11.4462 11.4462 11.5235 11.5235 11.9910 11.9910 12.3159 12.3159 13.6397 13.6397 14.4959 14.4959 14.9464 14.9464 16.0575 16.0575 16.4477 16.4477 17.0958 17.0958 17.3622 17.3622 17.4317 17.4317 18.0333 18.0333 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 0.6638 0.6638 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1208 ( 5332 PWs) bands (ev): -41.0932 -41.0932 -41.0562 -41.0562 -17.8348 -17.8348 -17.7398 -17.7398 -17.2458 -17.2458 -17.1058 -17.1058 -17.0761 -17.0761 -17.0541 -17.0541 8.5371 8.5371 9.5229 9.5229 9.6600 9.6600 9.9156 9.9156 9.9520 9.9520 10.8044 10.8044 10.8875 10.8875 11.4301 11.4301 11.5129 11.5129 11.9390 11.9390 12.0144 12.0144 12.8793 12.8793 14.9832 14.9832 15.3860 15.3860 16.0746 16.0746 16.4574 16.4574 17.0108 17.0108 17.2303 17.2303 17.3025 17.3025 18.0616 18.0616 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 0.3605 0.3605 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2416 ( 5341 PWs) bands (ev): -41.0925 -41.0925 -41.0569 -41.0569 -17.8309 -17.8309 -17.7436 -17.7436 -17.2396 -17.2396 -17.1127 -17.1127 -17.0753 -17.0753 -17.0553 -17.0553 9.0848 9.0848 9.6159 9.6159 9.7014 9.7014 9.8883 9.8883 10.0849 10.0849 10.5643 10.5643 10.8472 10.8472 11.3837 11.3837 11.4224 11.4224 11.6210 11.6210 11.7906 11.7906 12.1631 12.1631 15.6506 15.6506 16.0693 16.0693 16.1253 16.1253 16.4589 16.4589 16.9520 16.9520 17.1252 17.1252 17.2583 17.2583 17.7643 17.7643 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 0.4541 0.4541 0.0133 0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1274-0.0000 ( 5331 PWs) bands (ev): -41.0900 -41.0900 -41.0594 -41.0594 -17.8293 -17.8293 -17.7493 -17.7493 -17.2356 -17.2356 -17.1203 -17.1203 -17.0701 -17.0701 -17.0520 -17.0520 8.5876 8.5876 9.5214 9.5214 9.6981 9.6981 9.9183 9.9183 9.9543 9.9543 10.7846 10.7846 11.0186 11.0186 11.3477 11.3477 11.5114 11.5114 11.7384 11.7384 12.3724 12.3724 12.7805 12.7805 14.8375 14.8375 15.3385 15.3385 16.0615 16.0615 16.4748 16.4748 16.9996 16.9996 17.2511 17.2511 17.4341 17.4341 17.8145 17.8145 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 0.5959 0.5959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1274 0.1208 ( 5336 PWs) bands (ev): -41.0896 -41.0896 -41.0597 -41.0597 -17.8278 -17.8278 -17.7514 -17.7514 -17.2330 -17.2330 -17.1239 -17.1239 -17.0697 -17.0697 -17.0512 -17.0512 8.7510 8.7510 9.5651 9.5651 9.6900 9.6900 9.9181 9.9181 10.0210 10.0210 10.7540 10.7540 10.9903 10.9903 11.3207 11.3207 11.4994 11.4994 11.6547 11.6547 12.0676 12.0676 13.0265 13.0265 14.4739 14.4739 15.6931 15.6931 16.0803 16.0803 16.4836 16.4836 16.7782 16.7782 17.2300 17.2300 17.3389 17.3389 17.9433 17.9433 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 0.2691 0.2691 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1274 0.2416 ( 5346 PWs) bands (ev): -41.0890 -41.0890 -41.0602 -41.0602 -17.8251 -17.8251 -17.7550 -17.7550 -17.2285 -17.2285 -17.1298 -17.1298 -17.0690 -17.0690 -17.0503 -17.0503 9.1345 9.1345 9.6406 9.6406 9.6853 9.6853 9.8378 9.8378 10.1216 10.1216 10.6491 10.6491 10.9407 10.9407 11.3073 11.3073 11.4271 11.4271 11.6439 11.6439 11.9118 11.9118 12.4741 12.4741 14.9678 14.9678 15.8531 15.8531 16.1764 16.1764 16.4512 16.4512 16.7731 16.7731 17.1902 17.1902 17.4130 17.4130 17.7570 17.7570 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2548-0.0000 ( 5310 PWs) bands (ev): -41.0805 -41.0805 -41.0688 -41.0688 -17.8075 -17.8075 -17.7771 -17.7771 -17.2010 -17.2010 -17.1581 -17.1581 -17.0609 -17.0609 -17.0530 -17.0530 9.2766 9.2766 9.6665 9.6665 9.7328 9.7328 9.9109 9.9109 10.0937 10.0937 10.5779 10.5779 11.0586 11.0586 11.2258 11.2258 11.4422 11.4422 11.5548 11.5548 11.8636 11.8636 12.1858 12.1858 15.2738 15.2738 15.7137 15.7137 16.1813 16.1813 16.5755 16.5755 16.7535 16.7535 16.8590 16.8590 17.6230 17.6230 17.6695 17.6695 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2548 0.1208 ( 5324 PWs) bands (ev): -41.0803 -41.0803 -41.0689 -41.0689 -17.8076 -17.8076 -17.7787 -17.7787 -17.2008 -17.2008 -17.1604 -17.1604 -17.0593 -17.0593 -17.0510 -17.0510 9.2600 9.2600 9.6132 9.6132 9.7136 9.7136 9.8407 9.8407 10.2451 10.2451 10.6165 10.6165 11.0200 11.0200 11.2121 11.2121 11.4318 11.4318 11.6054 11.6054 11.9928 11.9928 12.5580 12.5580 14.7456 14.7456 15.4476 15.4476 16.2642 16.2642 16.5528 16.5528 16.6810 16.6810 16.8840 16.8840 17.5818 17.5818 17.8624 17.8624 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 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 = 0.2500 0.2548 0.2416 ( 5332 PWs) bands (ev): -41.0801 -41.0801 -41.0691 -41.0691 -17.8078 -17.8078 -17.7813 -17.7813 -17.2002 -17.2002 -17.1640 -17.1640 -17.0567 -17.0567 -17.0481 -17.0481 9.2972 9.2972 9.5116 9.5116 9.6745 9.6745 9.7594 9.7594 10.4029 10.4029 10.7247 10.7247 10.9517 10.9517 11.2080 11.2080 11.4315 11.4315 11.6918 11.6918 12.3488 12.3488 13.0704 13.0704 14.0898 14.0898 14.8802 14.8802 16.3326 16.3326 16.4930 16.4930 16.9182 16.9182 17.1665 17.1665 17.4878 17.4878 17.8669 17.8669 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 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 = 0.3750-0.0000-0.0000 ( 5334 PWs) bands (ev): -41.0801 -41.0801 -41.0430 -41.0430 -17.8536 -17.8536 -17.7709 -17.7709 -17.2361 -17.2361 -17.1626 -17.1626 -17.1501 -17.1501 -17.0701 -17.0701 9.1919 9.1919 9.4983 9.4983 9.6478 9.6478 9.7836 9.7836 10.4139 10.4139 10.5369 10.5369 11.1969 11.1969 11.6458 11.6458 11.8588 11.8588 12.3116 12.3116 12.5429 12.5429 13.9699 13.9699 14.3801 14.3801 14.7466 14.7466 15.9113 15.9113 16.0320 16.0320 16.5062 16.5062 17.0199 17.0199 17.8909 17.8909 18.4378 18.4378 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 0.9278 0.9278 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1208 ( 5338 PWs) bands (ev): -41.0798 -41.0798 -41.0433 -41.0433 -17.8510 -17.8510 -17.7720 -17.7720 -17.2320 -17.2320 -17.1618 -17.1618 -17.1508 -17.1508 -17.0730 -17.0730 9.2625 9.2625 9.4661 9.4661 9.5973 9.5973 9.8139 9.8139 10.3361 10.3361 10.4966 10.4966 11.1475 11.1475 11.7099 11.7099 11.8674 11.8674 12.0697 12.0697 12.4599 12.4599 13.3936 13.3936 14.7758 14.7758 15.4168 15.4168 15.9798 15.9798 16.0494 16.0494 16.8945 16.8945 16.9227 16.9227 17.9846 17.9846 18.3619 18.3619 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 0.9983 0.9983 0.7816 0.7816 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.2416 ( 5340 PWs) bands (ev): -41.0793 -41.0793 -41.0440 -41.0440 -17.8465 -17.8465 -17.7739 -17.7739 -17.2249 -17.2249 -17.1604 -17.1604 -17.1524 -17.1524 -17.0779 -17.0779 9.3216 9.3216 9.4943 9.4943 9.5474 9.5474 9.8166 9.8166 10.3330 10.3330 10.4192 10.4192 11.1381 11.1381 11.3632 11.3632 11.7144 11.7144 12.0172 12.0172 12.3381 12.3381 13.0935 13.0935 15.5563 15.5563 15.9825 15.9825 16.1474 16.1474 16.2827 16.2827 16.6093 16.6093 17.6009 17.6009 18.0949 18.0949 18.1912 18.1912 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 0.9980 0.9980 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1274-0.0000 ( 5333 PWs) bands (ev): -41.0766 -41.0766 -41.0465 -41.0465 -17.8463 -17.8463 -17.7795 -17.7795 -17.2294 -17.2294 -17.1709 -17.1709 -17.1391 -17.1391 -17.0757 -17.0757 9.3121 9.3121 9.4948 9.4948 9.6842 9.6842 9.8225 9.8225 10.3393 10.3393 10.6625 10.6625 11.0851 11.0851 11.5676 11.5676 12.0197 12.0197 12.2934 12.2934 12.4793 12.4793 13.1608 13.1608 14.5089 14.5089 15.2514 15.2514 15.9175 15.9175 16.0728 16.0728 16.4536 16.4536 17.3865 17.3865 17.7394 17.7394 18.1240 18.1240 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 0.3911 0.3911 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1274 0.1208 ( 5337 PWs) bands (ev): -41.0764 -41.0764 -41.0468 -41.0468 -17.8443 -17.8443 -17.7805 -17.7805 -17.2272 -17.2272 -17.1712 -17.1712 -17.1382 -17.1382 -17.0765 -17.0765 9.2787 9.2787 9.4222 9.4222 9.6257 9.6257 9.8340 9.8340 10.3672 10.3672 10.6440 10.6440 11.0348 11.0348 11.4199 11.4199 11.9377 11.9377 12.2721 12.2721 12.5138 12.5138 13.3278 13.3278 14.6136 14.6136 15.5575 15.5575 15.9176 15.9176 16.1958 16.1958 16.7447 16.7447 17.3260 17.3260 17.7952 17.7952 18.0858 18.0858 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1274 0.2416 ( 5340 PWs) bands (ev): -41.0759 -41.0759 -41.0474 -41.0474 -17.8408 -17.8408 -17.7823 -17.7823 -17.2235 -17.2235 -17.1721 -17.1721 -17.1363 -17.1363 -17.0780 -17.0780 9.2582 9.2582 9.3349 9.3349 9.5381 9.5381 9.8070 9.8070 10.2949 10.2949 10.6088 10.6088 11.0044 11.0044 11.4163 11.4163 11.7299 11.7299 12.2466 12.2466 12.5962 12.5962 13.1875 13.1875 15.4334 15.4334 15.9793 15.9793 16.0730 16.0730 16.4645 16.4645 16.6421 16.6421 17.6409 17.6409 17.7872 17.7872 18.0956 18.0956 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 0.9984 0.9984 0.3879 0.3879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2548-0.0000 ( 5330 PWs) bands (ev): -41.0674 -41.0674 -41.0559 -41.0559 -17.8266 -17.8266 -17.8012 -17.8012 -17.2117 -17.2117 -17.1892 -17.1892 -17.1161 -17.1161 -17.0920 -17.0920 9.4877 9.4877 9.4996 9.4996 9.7629 9.7629 9.8747 9.8747 10.4791 10.4791 10.8222 10.8222 11.1167 11.1167 11.2985 11.2985 11.6371 11.6371 11.9767 11.9767 12.5559 12.5559 12.8387 12.8387 14.8800 14.8800 15.5835 15.5835 15.8701 15.8701 16.2624 16.2624 16.5466 16.5466 16.9272 16.9272 17.9070 17.9070 18.2560 18.2560 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2548 0.1208 ( 5335 PWs) bands (ev): -41.0673 -41.0673 -41.0560 -41.0560 -17.8260 -17.8260 -17.8017 -17.8017 -17.2124 -17.2124 -17.1908 -17.1908 -17.1130 -17.1130 -17.0896 -17.0896 9.3588 9.3588 9.4197 9.4197 9.6072 9.6072 9.7532 9.7532 10.5520 10.5520 10.8089 10.8089 10.9472 10.9472 11.2374 11.2374 11.7894 11.7894 12.2597 12.2597 12.7437 12.7437 13.1090 13.1090 14.8713 14.8713 15.5993 15.5993 15.9779 15.9779 16.4365 16.4365 16.7145 16.7145 17.0060 17.0060 17.8624 17.8624 18.2132 18.2132 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 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2548 0.2416 ( 5331 PWs) bands (ev): -41.0672 -41.0672 -41.0562 -41.0562 -17.8249 -17.8249 -17.8027 -17.8027 -17.2134 -17.2134 -17.1935 -17.1935 -17.1079 -17.1079 -17.0860 -17.0860 9.2197 9.2197 9.2842 9.2842 9.4370 9.4370 9.5578 9.5578 10.5009 10.5009 10.7603 10.7603 10.8489 10.8489 11.1663 11.1663 12.1668 12.1668 12.4152 12.4152 13.1064 13.1064 13.4481 13.4481 15.1057 15.1057 15.5894 15.5894 16.3673 16.3673 16.7223 16.7223 16.9256 16.9256 17.1781 17.1781 17.8307 17.8307 18.0985 18.0985 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 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 =-0.5000 0.0000 0.0000 ( 5316 PWs) bands (ev): -41.0746 -41.0746 -41.0376 -41.0376 -17.8627 -17.8627 -17.7881 -17.7881 -17.2306 -17.2306 -17.1951 -17.1951 -17.1758 -17.1758 -17.0676 -17.0676 9.4102 9.4102 9.4510 9.4510 9.6090 9.6090 9.7762 9.7762 10.4778 10.4778 10.5458 10.5458 11.1604 11.1604 11.8607 11.8607 12.2598 12.2598 12.5143 12.5143 13.1363 13.1363 13.9708 13.9708 14.6466 14.6466 14.8769 14.8769 15.1635 15.1635 15.8390 15.8390 16.0188 16.0188 16.8762 16.8762 17.8253 17.8253 18.4801 18.4802 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 0.9715 0.9715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1208 ( 5330 PWs) bands (ev): -41.0743 -41.0743 -41.0380 -41.0380 -17.8600 -17.8600 -17.7887 -17.7887 -17.2263 -17.2263 -17.1940 -17.1940 -17.1762 -17.1762 -17.0705 -17.0705 9.3541 9.3541 9.4646 9.4646 9.5306 9.5306 9.8099 9.8099 10.3685 10.3685 10.4360 10.4360 11.0890 11.0890 11.7354 11.7354 11.9859 11.9859 12.7002 12.7002 13.0479 13.0479 14.3647 14.3647 14.7416 14.7416 14.9527 14.9527 15.1931 15.1931 15.9609 15.9609 16.7767 16.7767 16.8052 16.8052 17.9224 17.9224 18.4308 18.4308 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2416 ( 5364 PWs) bands (ev): -41.0738 -41.0738 -41.0386 -41.0386 -17.8553 -17.8553 -17.7898 -17.7898 -17.2190 -17.2190 -17.1918 -17.1918 -17.1773 -17.1773 -17.0756 -17.0756 9.2356 9.2356 9.4073 9.4073 9.4996 9.4996 9.8430 9.8430 10.2173 10.2173 10.4028 10.4028 11.0921 11.0921 11.3337 11.3337 11.8556 11.8556 12.0933 12.0933 13.8947 13.8947 14.7074 14.7074 14.8094 14.8094 15.1185 15.1185 15.6017 15.6017 16.1686 16.1686 16.4775 16.4775 18.1397 18.1397 18.1790 18.1790 18.3527 18.3527 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1274 0.0000 ( 5324 PWs) bands (ev): -41.0711 -41.0711 -41.0412 -41.0412 -17.8557 -17.8557 -17.7953 -17.7953 -17.2309 -17.2309 -17.2002 -17.2002 -17.1595 -17.1595 -17.0745 -17.0745 9.3642 9.3642 9.5075 9.5075 9.6378 9.6378 9.8318 9.8318 10.4476 10.4476 10.6167 10.6167 11.0057 11.0057 11.5962 11.5962 12.4203 12.4203 12.4803 12.4803 13.1913 13.1913 14.1444 14.1444 14.5672 14.5672 14.7816 14.7816 15.0592 15.0592 15.9140 15.9140 16.0398 16.0398 17.4222 17.4222 17.7341 17.7341 18.0642 18.0642 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 0.8785 0.8785 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1274 0.1208 ( 5340 PWs) bands (ev): -41.0709 -41.0709 -41.0415 -41.0415 -17.8535 -17.8535 -17.7959 -17.7959 -17.2294 -17.2294 -17.1997 -17.1997 -17.1577 -17.1577 -17.0756 -17.0756 9.2772 9.2772 9.4330 9.4330 9.5192 9.5192 9.8458 9.8458 10.3966 10.3966 10.5923 10.5923 10.9739 10.9739 11.4228 11.4228 12.0036 12.0036 12.6847 12.6847 13.6417 13.6417 14.3463 14.3463 14.7278 14.7278 14.9098 14.9098 15.0717 15.0717 16.1811 16.1811 16.4632 16.4632 17.3530 17.3530 17.8089 17.8089 18.0353 18.0353 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1274 0.2416 ( 5330 PWs) bands (ev): -41.0705 -41.0705 -41.0420 -41.0420 -17.8498 -17.8498 -17.7969 -17.7969 -17.2269 -17.2269 -17.1991 -17.1991 -17.1542 -17.1542 -17.0776 -17.0776 9.1416 9.1416 9.3028 9.3028 9.4085 9.4085 9.8211 9.8211 10.2469 10.2469 10.5100 10.5100 10.9366 10.9366 11.4243 11.4243 11.8174 11.8174 12.3692 12.3692 14.3951 14.3951 14.6796 14.6796 14.8037 14.8037 15.1639 15.1639 15.7095 15.7095 16.3836 16.3836 16.5060 16.5060 17.8622 17.8622 17.9943 17.9943 18.1402 18.1402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2548 0.0000 ( 5356 PWs) bands (ev): -41.0619 -41.0619 -41.0505 -41.0505 -17.8372 -17.8372 -17.8142 -17.8142 -17.2247 -17.2247 -17.2121 -17.2121 -17.1266 -17.1266 -17.0951 -17.0951 9.3474 9.3474 9.4720 9.4720 9.7404 9.7404 9.8769 9.8769 10.5538 10.5538 10.7689 10.7689 11.0718 11.0718 11.3919 11.3919 11.6316 11.6316 12.0619 12.0619 14.1703 14.1703 14.4664 14.4664 14.6866 14.6866 14.7644 14.7644 15.0594 15.0594 15.5258 15.5258 16.3560 16.3560 16.9605 16.9605 18.1410 18.1410 18.4433 18.4433 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2548 0.1208 ( 5348 PWs) bands (ev): -41.0619 -41.0619 -41.0507 -41.0507 -17.8363 -17.8363 -17.8143 -17.8143 -17.2257 -17.2257 -17.2130 -17.2130 -17.1231 -17.1231 -17.0929 -17.0929 9.2309 9.2309 9.3694 9.3694 9.5439 9.5439 9.7481 9.7481 10.5491 10.5491 10.7402 10.7402 10.8859 10.8859 11.2432 11.2432 11.8497 11.8497 12.4491 12.4491 14.4859 14.4859 14.6407 14.6407 14.7529 14.7529 14.9328 14.9328 15.2363 15.2363 15.9048 15.9048 16.4916 16.4916 17.0294 17.0294 18.1068 18.1068 18.3018 18.3018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2548 0.2416 ( 5342 PWs) bands (ev): -41.0618 -41.0618 -41.0509 -41.0509 -17.8348 -17.8348 -17.8146 -17.8146 -17.2269 -17.2269 -17.2146 -17.2146 -17.1173 -17.1173 -17.0897 -17.0897 9.0590 9.0590 9.1999 9.1999 9.3315 9.3315 9.5532 9.5532 10.4427 10.4427 10.6700 10.6700 10.7338 10.7338 11.1106 11.1106 12.3522 12.3522 12.6884 12.6884 14.6245 14.6245 14.7563 14.7563 15.2925 15.2925 15.4336 15.4336 15.8665 15.8665 16.4188 16.4188 16.7423 16.7423 17.1405 17.1405 18.0154 18.0154 18.1164 18.1164 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.0668 ev ! total energy = -401.06224757 Ry Harris-Foulkes estimate = -401.06224757 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -49.08862691 Ry hartree contribution = 59.14191510 Ry xc contribution = -92.24083113 Ry ewald contribution = -318.87429320 Ry smearing contrib. (-TS) = -0.00041142 Ry convergence has been achieved in 13 iterations Writing output data file TiAu.save init_run : 1.43s CPU 1.53s WALL ( 1 calls) electrons : 83.07s CPU 84.66s WALL ( 1 calls) Called by init_run: wfcinit : 1.23s CPU 1.28s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 73.93s CPU 75.36s WALL ( 13 calls) sum_band : 8.25s CPU 8.39s WALL ( 13 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.05s CPU 0.05s WALL ( 14 calls) newd : 0.77s CPU 0.78s WALL ( 14 calls) mix_rho : 0.05s CPU 0.04s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.16s WALL ( 1215 calls) cegterg : 70.54s CPU 71.60s WALL ( 585 calls) Called by sum_band: sum_band:bec : 1.26s CPU 1.27s WALL ( 585 calls) addusdens : 0.32s CPU 0.33s WALL ( 13 calls) Called by *egterg: h_psi : 39.58s CPU 40.37s WALL ( 3195 calls) s_psi : 1.92s CPU 1.98s WALL ( 3195 calls) g_psi : 0.15s CPU 0.13s WALL ( 2565 calls) cdiaghg : 21.22s CPU 21.56s WALL ( 3150 calls) cegterg:over : 2.84s CPU 2.82s WALL ( 2565 calls) cegterg:upda : 2.67s CPU 2.56s WALL ( 2565 calls) cegterg:last : 1.01s CPU 1.03s WALL ( 677 calls) cdiaghg:chol : 1.30s CPU 1.25s WALL ( 3150 calls) cdiaghg:inve : 0.74s CPU 0.80s WALL ( 3150 calls) cdiaghg:para : 1.26s CPU 1.33s WALL ( 6300 calls) Called by h_psi: h_psi:vloc : 33.24s CPU 34.06s WALL ( 3195 calls) h_psi:vnl : 6.17s CPU 6.16s WALL ( 3195 calls) add_vuspsi : 3.16s CPU 3.27s WALL ( 3195 calls) General routines calbec : 3.75s CPU 3.65s WALL ( 3780 calls) fft : 0.11s CPU 0.11s WALL ( 418 calls) ffts : 0.03s CPU 0.02s WALL ( 108 calls) fftw : 36.28s CPU 37.12s WALL ( 473672 calls) interpolate : 0.07s CPU 0.05s WALL ( 108 calls) Parallel routines fft_scatter : 14.88s CPU 15.19s WALL ( 474198 calls) PWSCF : 1m27.98s CPU 1m31.37s WALL This run was terminated on: 13:37:40 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=