Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:43:20 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 335 99 27 30122 4864 711 Max 336 100 28 30129 4896 717 Sum 12095 3591 1001 1084583 175737 25691 bravais-lattice index = 14 lattice parameter (alat) = 17.6330 a.u. unit-cell volume = 3911.8235 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 150.00 number of Kohn-Sham states= 180 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 17.633044 celldm(2)= 1.000000 celldm(3)= 1.246918 celldm(4)= 0.594922 celldm(5)= 0.594922 celldm(6)= 0.653888 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.653888 0.756592 0.000000 ) a(3) = ( 0.741819 0.339354 0.943052 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.864255 -0.475616 ) b(2) = ( 0.000000 1.321717 -0.475616 ) b(3) = ( 0.000000 0.000000 1.060386 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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 Cl 7.00 35.45300 Cl( 1.00) Al 3.00 26.98150 Al( 1.00) V 13.00 50.94150 V( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3534621), wk = 0.0416667 k( 3) = ( 0.0000000 0.3304293 -0.1189039), wk = 0.0416667 k( 4) = ( 0.0000000 0.3304293 0.2345582), wk = 0.0416667 k( 5) = ( 0.0000000 0.3304293 -0.4723660), wk = 0.0416667 k( 6) = ( 0.0000000 -0.6608585 0.2378078), wk = 0.0208333 k( 7) = ( 0.0000000 -0.6608585 0.5912700), wk = 0.0416667 k( 8) = ( 0.2500000 -0.2160636 -0.1189039), wk = 0.0416667 k( 9) = ( 0.2500000 -0.2160636 0.2345582), wk = 0.0416667 k( 10) = ( 0.2500000 -0.2160636 -0.4723660), wk = 0.0416667 k( 11) = ( 0.2500000 0.1143656 -0.2378078), wk = 0.0416667 k( 12) = ( 0.2500000 0.1143656 0.1156543), wk = 0.0416667 k( 13) = ( 0.2500000 0.1143656 -0.5912700), wk = 0.0416667 k( 14) = ( 0.2500000 -0.8769222 0.1189039), wk = 0.0416667 k( 15) = ( 0.2500000 -0.8769222 0.4723660), wk = 0.0416667 k( 16) = ( 0.2500000 -0.8769222 -0.2345582), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5464929 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5464929 0.3534621), wk = 0.0416667 k( 19) = ( 0.2500000 -0.5464929 -0.3534621), wk = 0.0416667 k( 20) = ( -0.5000000 0.4321273 0.2378078), wk = 0.0208333 k( 21) = ( -0.5000000 0.4321273 0.5912700), wk = 0.0416667 k( 22) = ( -0.5000000 0.7625565 0.1189039), wk = 0.0416667 k( 23) = ( -0.5000000 0.7625565 0.4723660), wk = 0.0416667 k( 24) = ( -0.5000000 0.7625565 -0.2345582), wk = 0.0416667 k( 25) = ( -0.5000000 -0.2287312 0.4756156), wk = 0.0208333 k( 26) = ( -0.5000000 -0.2287312 0.8290778), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 10) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 22) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 23) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 1084583 G-vectors FFT dimensions: ( 144, 144, 180) Smooth grid: 175737 G-vectors FFT dimensions: ( 80, 80, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.42 Mb ( 1244, 180) NL pseudopotentials 7.10 Mb ( 622, 748) Each V/rho on FFT grid 1.58 Mb ( 103680) Each G-vector array 0.23 Mb ( 30127) G-vector shells 0.22 Mb ( 29290) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 13.67 Mb ( 1244, 720) Each subspace H/S matrix 0.49 Mb ( 180, 180) Each matrix 4.11 Mb ( 748, 2, 180) Arrays for rho mixing 12.66 Mb ( 103680, 8) Initial potential from superposition of free atoms starting charge 149.98902, renormalised to 150.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 41.0 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.22E-04, avg # of iterations = 6.1 total cpu time spent up to now is 282.1 secs total energy = -866.75124415 Ry Harris-Foulkes estimate = -867.05794588 Ry estimated scf accuracy < 0.63122999 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-04, avg # of iterations = 6.8 total cpu time spent up to now is 427.8 secs total energy = -866.78880133 Ry Harris-Foulkes estimate = -867.04265475 Ry estimated scf accuracy < 0.66296679 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-04, avg # of iterations = 4.0 total cpu time spent up to now is 544.9 secs total energy = -866.87260394 Ry Harris-Foulkes estimate = -866.95303090 Ry estimated scf accuracy < 0.29837350 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-04, avg # of iterations = 3.0 total cpu time spent up to now is 654.4 secs total energy = -866.91486023 Ry Harris-Foulkes estimate = -866.92423641 Ry estimated scf accuracy < 0.06045956 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 4.03E-05, avg # of iterations = 9.7 total cpu time spent up to now is 781.3 secs total energy = -866.91566829 Ry Harris-Foulkes estimate = -866.92788839 Ry estimated scf accuracy < 0.09164481 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 2.0 total cpu time spent up to now is 887.9 secs total energy = -866.91954257 Ry Harris-Foulkes estimate = -866.92105006 Ry estimated scf accuracy < 0.00844476 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-06, avg # of iterations = 9.0 total cpu time spent up to now is 1018.1 secs total energy = -866.92045939 Ry Harris-Foulkes estimate = -866.92098439 Ry estimated scf accuracy < 0.00414800 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.77E-06, avg # of iterations = 3.9 total cpu time spent up to now is 1131.0 secs total energy = -866.92076070 Ry Harris-Foulkes estimate = -866.92082832 Ry estimated scf accuracy < 0.00093826 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-07, avg # of iterations = 1.8 total cpu time spent up to now is 1236.3 secs total energy = -866.92078563 Ry Harris-Foulkes estimate = -866.92082018 Ry estimated scf accuracy < 0.00028305 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-07, avg # of iterations = 3.3 total cpu time spent up to now is 1346.3 secs total energy = -866.92081763 Ry Harris-Foulkes estimate = -866.92081828 Ry estimated scf accuracy < 0.00002901 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1457.1 secs total energy = -866.92081922 Ry Harris-Foulkes estimate = -866.92081952 Ry estimated scf accuracy < 0.00000580 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-09, avg # of iterations = 2.2 total cpu time spent up to now is 1563.7 secs total energy = -866.92081956 Ry Harris-Foulkes estimate = -866.92081953 Ry estimated scf accuracy < 0.00000038 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-10, avg # of iterations = 3.9 total cpu time spent up to now is 1679.2 secs total energy = -866.92081960 Ry Harris-Foulkes estimate = -866.92081962 Ry estimated scf accuracy < 0.00000029 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1783.2 secs total energy = -866.92081962 Ry Harris-Foulkes estimate = -866.92081962 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-11, avg # of iterations = 2.5 total cpu time spent up to now is 1891.0 secs total energy = -866.92081962 Ry Harris-Foulkes estimate = -866.92081962 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1994.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21953 PWs) bands (ev): -60.5162 -60.5162 -60.5162 -60.5162 -34.9523 -34.9523 -34.9523 -34.9523 -34.1621 -34.1621 -34.1621 -34.1621 -34.0837 -34.0837 -34.0837 -34.0837 -13.4006 -13.4006 -13.0972 -13.0972 -13.0908 -13.0908 -12.9862 -12.9862 -12.8703 -12.8703 -12.6945 -12.6945 -12.6776 -12.6776 -12.6698 -12.6698 -12.6414 -12.6414 -12.6289 -12.6289 -12.5581 -12.5581 -12.5307 -12.5307 -11.9342 -11.9342 -11.9329 -11.9329 -11.9294 -11.9294 -11.8952 -11.8952 -3.8587 -3.8587 -3.6367 -3.6367 -3.5383 -3.5383 -3.4188 -3.4188 -2.6944 -2.6944 -2.4203 -2.4203 -2.2319 -2.2319 -2.1394 -2.1394 -2.0641 -2.0641 -2.0500 -2.0500 -1.9967 -1.9967 -1.9414 -1.9414 -1.7599 -1.7599 -1.7057 -1.7057 -1.6126 -1.6126 -1.5333 -1.5333 -1.4063 -1.4063 -1.3184 -1.3184 -1.1800 -1.1800 -1.1200 -1.1200 -1.0898 -1.0898 -1.0559 -1.0559 -0.8514 -0.8514 -0.8494 -0.8494 -0.7343 -0.7343 -0.6660 -0.6660 -0.5991 -0.5991 -0.5929 -0.5929 -0.5231 -0.5231 -0.3944 -0.3944 -0.3350 -0.3350 -0.2606 -0.2606 -0.2394 -0.2394 -0.0283 -0.0283 -0.0131 -0.0131 0.0402 0.0402 0.0538 0.0538 0.1042 0.1042 0.1775 0.1775 0.1848 0.1848 0.4069 0.4069 0.4829 0.4829 0.5334 0.5334 0.5608 0.5608 0.5986 0.5986 0.6690 0.6690 0.6817 0.6817 0.7261 0.7261 4.1031 4.1031 4.1365 4.1365 4.1652 4.1652 4.2106 4.2106 4.2381 4.2381 4.2834 4.2834 5.3064 5.3064 5.3402 5.3402 5.3526 5.3526 5.4842 5.4842 6.3024 6.3024 7.5338 7.5338 7.6973 7.6973 7.7275 7.7275 7.9142 7.9142 8.1590 8.1590 8.2532 8.2532 8.2984 8.2986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9916 0.9916 0.9351 0.9351 0.3386 0.3386 0.0636 0.0636 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3535 ( 21999 PWs) bands (ev): -60.5162 -60.5162 -60.5162 -60.5162 -34.9523 -34.9523 -34.9523 -34.9523 -34.1621 -34.1621 -34.1621 -34.1621 -34.0837 -34.0837 -34.0837 -34.0837 -13.3483 -13.3483 -13.2171 -13.2171 -13.0493 -13.0493 -13.0089 -13.0089 -12.7974 -12.7974 -12.7063 -12.7063 -12.6867 -12.6867 -12.6808 -12.6808 -12.6297 -12.6297 -12.6274 -12.6274 -12.5568 -12.5568 -12.5411 -12.5411 -11.9359 -11.9359 -11.9346 -11.9346 -11.9156 -11.9156 -11.9005 -11.9005 -3.8026 -3.8026 -3.6590 -3.6590 -3.5734 -3.5734 -3.4486 -3.4486 -2.6597 -2.6597 -2.5426 -2.5426 -2.2386 -2.2386 -2.2019 -2.2019 -2.0142 -2.0142 -1.9776 -1.9776 -1.9646 -1.9646 -1.8780 -1.8780 -1.8568 -1.8568 -1.7099 -1.7099 -1.6118 -1.6118 -1.5647 -1.5647 -1.3979 -1.3979 -1.3006 -1.3006 -1.1427 -1.1427 -1.1191 -1.1191 -1.0255 -1.0255 -0.8489 -0.8489 -0.8248 -0.8248 -0.7865 -0.7865 -0.7455 -0.7455 -0.7296 -0.7296 -0.6895 -0.6895 -0.5588 -0.5588 -0.4833 -0.4833 -0.4602 -0.4602 -0.3569 -0.3569 -0.2890 -0.2890 -0.2149 -0.2149 -0.1902 -0.1902 0.0105 0.0105 0.0217 0.0217 0.0924 0.0924 0.1243 0.1243 0.1683 0.1683 0.1919 0.1919 0.4531 0.4531 0.4927 0.4927 0.5100 0.5100 0.5501 0.5501 0.5958 0.5958 0.6267 0.6267 0.6605 0.6605 0.6945 0.6945 4.1421 4.1421 4.1573 4.1573 4.1709 4.1709 4.2079 4.2079 4.2316 4.2316 4.2462 4.2462 5.3122 5.3122 5.3271 5.3271 5.3803 5.3803 5.4463 5.4463 6.7013 6.7013 7.4102 7.4102 7.4717 7.4717 7.5098 7.5098 7.9935 7.9935 8.1149 8.1149 8.1579 8.1579 8.2444 8.2445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9874 0.9874 0.9625 0.9625 0.9044 0.9044 0.3845 0.3845 0.0988 0.0988 0.0360 0.0360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3304-0.1189 ( 21969 PWs) bands (ev): -60.5162 -60.5162 -60.5162 -60.5162 -34.9523 -34.9523 -34.9523 -34.9523 -34.1621 -34.1621 -34.1621 -34.1621 -34.0837 -34.0837 -34.0837 -34.0837 -13.3696 -13.3696 -13.1149 -13.1149 -13.0890 -13.0890 -13.0059 -13.0059 -12.8720 -12.8720 -12.7084 -12.7084 -12.6735 -12.6735 -12.6578 -12.6578 -12.6396 -12.6396 -12.6316 -12.6316 -12.5584 -12.5584 -12.5338 -12.5338 -11.9379 -11.9379 -11.9317 -11.9317 -11.9243 -11.9243 -11.8935 -11.8935 -3.8117 -3.8117 -3.6210 -3.6210 -3.5208 -3.5208 -3.4562 -3.4562 -2.6185 -2.6185 -2.4027 -2.4027 -2.2239 -2.2239 -2.1533 -2.1533 -2.1084 -2.1084 -1.9898 -1.9898 -1.9777 -1.9777 -1.9154 -1.9154 -1.7892 -1.7892 -1.7119 -1.7119 -1.6413 -1.6413 -1.4703 -1.4703 -1.3843 -1.3843 -1.3319 -1.3319 -1.2303 -1.2303 -1.1521 -1.1521 -1.0933 -1.0933 -0.9749 -0.9749 -0.8740 -0.8740 -0.7889 -0.7889 -0.7235 -0.7235 -0.6855 -0.6855 -0.6330 -0.6330 -0.5900 -0.5900 -0.4469 -0.4469 -0.3907 -0.3907 -0.3394 -0.3394 -0.3230 -0.3230 -0.2826 -0.2826 -0.1625 -0.1625 -0.1090 -0.1090 -0.0207 -0.0207 -0.0021 -0.0021 0.0197 0.0197 0.1524 0.1524 0.2136 0.2136 0.4398 0.4398 0.5113 0.5113 0.5369 0.5369 0.5596 0.5596 0.6069 0.6069 0.6427 0.6427 0.6685 0.6685 0.7168 0.7168 4.1161 4.1161 4.1337 4.1337 4.1803 4.1803 4.2226 4.2226 4.2556 4.2556 4.2820 4.2820 5.2779 5.2779 5.3108 5.3108 5.3883 5.3883 5.4753 5.4753 6.6897 6.6897 7.6570 7.6570 7.6997 7.6997 7.7704 7.7704 8.1158 8.1158 8.1612 8.1612 8.2021 8.2022 8.2504 8.2505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.9932 0.9932 0.8253 0.8253 0.1750 0.1750 0.0184 0.0184 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3304 0.2346 ( 21986 PWs) bands (ev): -60.5162 -60.5162 -60.5162 -60.5162 -34.9523 -34.9523 -34.9523 -34.9523 -34.1621 -34.1621 -34.1621 -34.1621 -34.0837 -34.0837 -34.0837 -34.0837 -13.3391 -13.3391 -13.1977 -13.1977 -13.0570 -13.0570 -13.0223 -13.0223 -12.7935 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4.2135 4.2135 4.2373 4.2373 4.2562 4.2562 5.2870 5.2870 5.2999 5.2999 5.3877 5.3877 5.4762 5.4762 6.8350 6.8350 7.4863 7.4863 7.6046 7.6046 7.6837 7.6837 8.0783 8.0783 8.1993 8.1993 8.2350 8.2351 8.3664 8.3665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9803 0.9803 0.9501 0.9501 0.8067 0.8067 0.2919 0.2919 0.0671 0.0671 0.0175 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3304-0.4724 ( 21999 PWs) bands (ev): -60.5162 -60.5162 -60.5162 -60.5162 -34.9523 -34.9523 -34.9523 -34.9523 -34.1621 -34.1621 -34.1621 -34.1621 -34.0837 -34.0837 -34.0837 -34.0837 -13.3096 -13.3096 -13.2246 -13.2246 -13.0633 -13.0633 -13.0303 -13.0303 -12.8005 -12.8005 -12.7002 -12.7002 -12.6958 -12.6958 -12.6736 -12.6736 -12.6372 -12.6372 -12.6225 -12.6225 -12.5535 -12.5535 -12.5465 -12.5465 -11.9394 -11.9394 -11.9302 -11.9302 -11.9101 -11.9101 -11.9036 -11.9036 -3.7728 -3.7728 -3.6292 -3.6292 -3.5492 -3.5492 -3.4811 -3.4811 -2.5631 -2.5631 -2.5479 -2.5479 -2.2532 -2.2532 -2.1955 -2.1955 -2.0473 -2.0473 -1.9479 -1.9479 -1.9085 -1.9085 -1.8647 -1.8647 -1.8319 -1.8319 -1.7103 -1.7103 -1.6405 -1.6405 -1.5481 -1.5481 -1.3780 -1.3780 -1.2999 -1.2999 -1.1693 -1.1693 -1.1286 -1.1286 -1.0302 -1.0302 -0.8691 -0.8691 -0.8552 -0.8552 -0.8077 -0.8077 -0.7037 -0.7037 -0.6878 -0.6878 -0.6312 -0.6312 -0.5878 -0.5878 -0.5246 -0.5246 -0.4664 -0.4664 -0.4107 -0.4107 -0.3076 -0.3076 -0.2813 -0.2813 -0.2165 -0.2165 -0.1183 -0.1183 -0.0489 -0.0489 -0.0208 -0.0208 0.0484 0.0484 0.1980 0.1980 0.2262 0.2262 0.4786 0.4786 0.4940 0.4940 0.5413 0.5413 0.5609 0.5609 0.5989 0.5989 0.6195 0.6195 0.6708 0.6708 0.6984 0.6984 4.1473 4.1473 4.1630 4.1630 4.1852 4.1852 4.2144 4.2144 4.2380 4.2380 4.2538 4.2538 5.2802 5.2802 5.2980 5.2980 5.4316 5.4316 5.4330 5.4330 7.1007 7.1007 7.4424 7.4424 7.5601 7.5601 7.6140 7.6141 8.0542 8.0542 8.0989 8.0989 8.1826 8.1826 8.2384 8.2384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9817 0.9817 0.9440 0.9440 0.7678 0.7678 0.2782 0.2782 0.0640 0.0640 0.0209 0.0209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6609 0.2378 ( 21996 PWs) bands (ev): -60.5162 -60.5162 -60.5162 -60.5162 -34.9523 -34.9523 -34.9523 -34.9523 -34.1621 -34.1621 -34.1621 -34.1621 -34.0837 -34.0837 -34.0837 -34.0837 -13.3303 -13.3303 -13.1395 -13.1395 -13.0850 -13.0850 -13.0289 -13.0289 -12.8767 -12.8767 -12.7170 -12.7170 -12.6685 -12.6685 -12.6555 -12.6555 -12.6384 -12.6384 -12.6247 -12.6247 -12.5624 -12.5624 -12.5356 -12.5356 -11.9440 -11.9440 -11.9261 -11.9261 -11.9191 -11.9191 -11.8945 -11.8945 -3.7457 -3.7457 -3.6120 -3.6120 -3.5207 -3.5207 -3.4912 -3.4912 -2.5154 -2.5154 -2.4084 -2.4084 -2.2291 -2.2291 -2.1927 -2.1927 -2.0994 -2.0994 -2.0049 -2.0049 -1.8856 -1.8856 -1.8338 -1.8338 -1.8031 -1.8031 -1.7547 -1.7547 -1.6393 -1.6393 -1.4939 -1.4939 -1.3964 -1.3964 -1.3296 -1.3296 -1.2272 -1.2272 -1.1364 -1.1364 -1.0372 -1.0372 -0.9130 -0.9130 -0.8472 -0.8472 -0.8255 -0.8255 -0.6918 -0.6918 -0.6796 -0.6796 -0.6538 -0.6538 -0.6108 -0.6108 -0.5510 -0.5510 -0.4488 -0.4488 -0.4437 -0.4437 -0.3343 -0.3343 -0.3242 -0.3242 -0.2601 -0.2601 -0.1242 -0.1242 -0.1037 -0.1037 0.0061 0.0061 0.0212 0.0212 0.1331 0.1331 0.1865 0.1865 0.4551 0.4551 0.4684 0.4684 0.5597 0.5597 0.5764 0.5764 0.6114 0.6114 0.6333 0.6333 0.6995 0.6995 0.7097 0.7097 4.1248 4.1248 4.1301 4.1301 4.1930 4.1930 4.2310 4.2310 4.2782 4.2782 4.2809 4.2809 5.2494 5.2494 5.2774 5.2774 5.4290 5.4290 5.4688 5.4688 7.3310 7.3310 7.4826 7.4826 7.7616 7.7616 7.7733 7.7733 8.0612 8.0612 8.1575 8.1575 8.2562 8.2566 8.4070 8.5033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9964 0.9964 0.9948 0.9948 0.6506 0.6506 0.1024 0.1024 0.0035 0.0035 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6609 0.5913 ( 21953 PWs) bands (ev): -60.5162 -60.5162 -60.5162 -60.5162 -34.9523 -34.9523 -34.9523 -34.9523 -34.1621 -34.1621 -34.1621 -34.1621 -34.0837 -34.0837 -34.0837 -34.0837 -13.2974 -13.2974 -13.2064 -13.2064 -13.0726 -13.0726 -13.0434 -13.0434 -12.7981 -12.7981 -12.7139 -12.7139 -12.6884 -12.6884 -12.6791 -12.6791 -12.6467 -12.6467 -12.6194 -12.6194 -12.5546 -12.5546 -12.5432 -12.5432 -11.9403 -11.9403 -11.9294 -11.9294 -11.9137 -11.9137 -11.8996 -11.8996 -3.7157 -3.7157 -3.6183 -3.6183 -3.5637 -3.5637 -3.4597 -3.4597 -2.5526 -2.5526 -2.4743 -2.4743 -2.2849 -2.2849 -2.2184 -2.2184 -2.0151 -2.0151 -1.9250 -1.9250 -1.8653 -1.8653 -1.8140 -1.8140 -1.7742 -1.7742 -1.7161 -1.7161 -1.6380 -1.6380 -1.5131 -1.5131 -1.3863 -1.3863 -1.3254 -1.3254 -1.2420 -1.2420 -1.1744 -1.1744 -1.0211 -1.0211 -0.9404 -0.9404 -0.8589 -0.8589 -0.8234 -0.8234 -0.7728 -0.7728 -0.7010 -0.7010 -0.6453 -0.6453 -0.5485 -0.5485 -0.5130 -0.5130 -0.4694 -0.4694 -0.3922 -0.3922 -0.3825 -0.3825 -0.3465 -0.3465 -0.2479 -0.2479 -0.2002 -0.2002 -0.0689 -0.0689 -0.0176 -0.0176 0.0310 0.0310 0.1380 0.1380 0.2185 0.2185 0.4603 0.4603 0.5135 0.5135 0.5393 0.5393 0.5915 0.5915 0.6093 0.6093 0.6339 0.6339 0.6690 0.6690 0.7101 0.7101 4.1509 4.1509 4.1649 4.1649 4.1965 4.1965 4.2204 4.2204 4.2512 4.2512 4.2594 4.2594 5.2603 5.2603 5.2737 5.2737 5.4333 5.4333 5.4528 5.4528 7.3633 7.3633 7.5190 7.5190 7.6292 7.6292 7.7401 7.7401 8.1222 8.1222 8.1908 8.1908 8.3694 8.3694 8.4581 8.4583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9762 0.9762 0.9362 0.9362 0.5905 0.5905 0.1995 0.1995 0.0252 0.0252 0.0139 0.0139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2161-0.1189 ( 21969 PWs) bands (ev): -60.5162 -60.5162 -60.5162 -60.5162 -34.9523 -34.9523 -34.9523 -34.9523 -34.1621 -34.1621 -34.1621 -34.1621 -34.0837 -34.0837 -34.0837 -34.0837 -13.3696 -13.3696 -13.1149 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0.7168 4.1161 4.1161 4.1337 4.1337 4.1804 4.1804 4.2226 4.2226 4.2556 4.2556 4.2820 4.2820 5.2779 5.2779 5.3108 5.3108 5.3883 5.3883 5.4753 5.4753 6.6897 6.6897 7.6570 7.6570 7.6997 7.6997 7.7704 7.7704 8.1158 8.1158 8.1612 8.1613 8.2021 8.2021 8.2504 8.2504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.9932 0.9932 0.8253 0.8253 0.1749 0.1749 0.0184 0.0184 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2161 0.2346 ( 21986 PWs) bands (ev): -60.5162 -60.5162 -60.5162 -60.5162 -34.9523 -34.9523 -34.9523 -34.9523 -34.1621 -34.1621 -34.1621 -34.1621 -34.0837 -34.0837 -34.0837 -34.0837 -13.3391 -13.3391 -13.1977 -13.1977 -13.0570 -13.0570 -13.0223 -13.0223 -12.7935 -12.7935 -12.7107 -12.7107 -12.6957 -12.6957 -12.6837 -12.6837 -12.6353 -12.6353 -12.6238 -12.6238 -12.5591 -12.5591 -12.5376 -12.5376 -11.9378 -11.9378 -11.9297 -11.9297 -11.9228 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8.2350 8.2351 8.3665 8.3667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9803 0.9803 0.9501 0.9501 0.8067 0.8067 0.2919 0.2919 0.0671 0.0671 0.0175 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2161-0.4724 ( 21999 PWs) bands (ev): -60.5162 -60.5162 -60.5162 -60.5162 -34.9523 -34.9523 -34.9523 -34.9523 -34.1621 -34.1621 -34.1621 -34.1621 -34.0837 -34.0837 -34.0837 -34.0837 -13.3096 -13.3096 -13.2246 -13.2246 -13.0633 -13.0633 -13.0303 -13.0303 -12.8005 -12.8005 -12.7002 -12.7002 -12.6958 -12.6958 -12.6736 -12.6736 -12.6372 -12.6372 -12.6225 -12.6225 -12.5535 -12.5535 -12.5465 -12.5465 -11.9394 -11.9394 -11.9302 -11.9302 -11.9101 -11.9101 -11.9036 -11.9036 -3.7728 -3.7728 -3.6292 -3.6292 -3.5492 -3.5492 -3.4811 -3.4811 -2.5631 -2.5631 -2.5479 -2.5479 -2.2532 -2.2532 -2.1955 -2.1955 -2.0473 -2.0473 -1.9479 -1.9479 -1.9085 -1.9085 -1.8647 -1.8647 -1.8319 -1.8319 -1.7103 -1.7103 -1.6405 -1.6405 -1.5481 -1.5481 -1.3780 -1.3780 -1.2999 -1.2999 -1.1693 -1.1693 -1.1286 -1.1286 -1.0302 -1.0302 -0.8691 -0.8691 -0.8552 -0.8552 -0.8077 -0.8077 -0.7037 -0.7037 -0.6878 -0.6878 -0.6312 -0.6312 -0.5878 -0.5878 -0.5246 -0.5246 -0.4664 -0.4664 -0.4107 -0.4107 -0.3076 -0.3076 -0.2813 -0.2813 -0.2165 -0.2165 -0.1183 -0.1183 -0.0489 -0.0489 -0.0208 -0.0208 0.0484 0.0484 0.1980 0.1980 0.2262 0.2262 0.4786 0.4786 0.4940 0.4940 0.5413 0.5413 0.5609 0.5609 0.5989 0.5989 0.6195 0.6195 0.6708 0.6708 0.6984 0.6984 4.1473 4.1473 4.1630 4.1630 4.1852 4.1852 4.2145 4.2145 4.2380 4.2380 4.2538 4.2538 5.2802 5.2802 5.2980 5.2980 5.4316 5.4316 5.4330 5.4330 7.1007 7.1007 7.4424 7.4424 7.5601 7.5601 7.6141 7.6141 8.0542 8.0542 8.0989 8.0989 8.1826 8.1826 8.2384 8.2384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9817 0.9817 0.9440 0.9440 0.7677 0.7677 0.2780 0.2780 0.0640 0.0640 0.0209 0.0209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1144-0.2378 ( 21985 PWs) bands (ev): -60.5162 -60.5162 -60.5162 -60.5162 -34.9523 -34.9523 -34.9523 -34.9523 -34.1621 -34.1621 -34.1621 -34.1621 -34.0837 -34.0837 -34.0837 -34.0837 -13.3703 -13.3703 -13.1224 -13.1224 -13.1028 -13.1028 -12.9995 -12.9995 -12.8728 -12.8728 -12.7005 -12.7005 -12.6735 -12.6735 -12.6620 -12.6620 -12.6300 -12.6300 -12.6264 -12.6264 -12.5509 -12.5509 -12.5439 -12.5439 -11.9330 -11.9330 -11.9322 -11.9322 -11.9168 -11.9168 -11.8987 -11.8987 -3.8425 -3.8425 -3.6663 -3.6663 -3.5404 -3.5404 -3.4505 -3.4505 -2.6050 -2.6050 -2.4162 -2.4162 -2.2791 -2.2791 -2.1416 -2.1416 -2.1283 -2.1283 -2.0411 -2.0411 -2.0249 -2.0249 -1.9261 -1.9261 -1.8655 -1.8655 -1.6805 -1.6805 -1.6435 -1.6435 -1.4109 -1.4109 -1.3883 -1.3883 -1.3071 -1.3071 -1.1916 -1.1916 -1.1318 -1.1318 -1.0525 -1.0525 -0.9619 -0.9619 -0.9361 -0.9361 -0.7817 -0.7817 -0.7032 -0.7032 -0.6758 -0.6758 -0.6265 -0.6265 -0.5299 -0.5299 -0.4789 -0.4789 -0.3860 -0.3860 -0.3441 -0.3441 -0.2770 -0.2770 -0.1871 -0.1871 -0.0498 -0.0498 -0.0275 -0.0275 -0.0073 -0.0073 0.0199 0.0199 0.0501 0.0501 0.1888 0.1888 0.2214 0.2214 0.4718 0.4718 0.5035 0.5035 0.5146 0.5146 0.5507 0.5507 0.5725 0.5725 0.6143 0.6143 0.6370 0.6370 0.6838 0.6838 4.1159 4.1159 4.1299 4.1299 4.1687 4.1687 4.2230 4.2230 4.2573 4.2573 4.2610 4.2610 5.3118 5.3118 5.3458 5.3458 5.3947 5.3947 5.4319 5.4319 6.6771 6.6771 7.4832 7.4832 7.5946 7.5947 7.7132 7.7132 7.7806 7.7806 7.9824 7.9824 7.9947 7.9947 8.2219 8.2219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.9948 0.9948 0.9175 0.9175 0.1709 0.1709 0.0162 0.0162 0.0125 0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1144 0.1157 ( 21982 PWs) bands (ev): -60.5162 -60.5162 -60.5162 -60.5162 -34.9523 -34.9523 -34.9523 -34.9523 -34.1621 -34.1621 -34.1621 -34.1621 -34.0837 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0.6153 0.6153 0.6422 0.6422 0.6686 0.6686 0.6771 0.6771 4.1402 4.1402 4.1601 4.1601 4.1726 4.1726 4.2072 4.2072 4.2293 4.2293 4.2539 4.2539 5.3188 5.3188 5.3347 5.3347 5.3735 5.3735 5.4735 5.4735 6.6195 6.6195 7.4057 7.4057 7.4400 7.4400 7.6115 7.6115 7.9278 7.9278 8.0275 8.0275 8.1170 8.1170 8.2157 8.2157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9891 0.9891 0.9545 0.9545 0.8930 0.8930 0.3966 0.3966 0.1148 0.1148 0.0208 0.0208 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1144-0.5913 ( 21965 PWs) bands (ev): -60.5162 -60.5162 -60.5162 -60.5162 -34.9523 -34.9523 -34.9523 -34.9523 -34.1621 -34.1621 -34.1621 -34.1621 -34.0837 -34.0837 -34.0837 -34.0837 -13.3037 -13.3037 -13.2553 -13.2553 -13.0467 -13.0467 -13.0252 -13.0252 -12.8099 -12.8099 -12.7105 -12.7105 -12.6914 -12.6914 -12.6638 -12.6638 -12.6358 -12.6358 -12.6111 -12.6111 -12.5595 -12.5595 -12.5442 -12.5442 -11.9329 -11.9329 -11.9327 -11.9327 -11.9084 -11.9084 -11.9038 -11.9038 -3.8036 -3.8036 -3.6287 -3.6287 -3.5793 -3.5793 -3.5109 -3.5109 -2.6086 -2.6086 -2.5359 -2.5359 -2.2669 -2.2669 -2.2016 -2.2016 -2.0856 -2.0856 -1.9623 -1.9623 -1.9330 -1.9330 -1.9032 -1.9032 -1.8165 -1.8165 -1.7264 -1.7264 -1.6499 -1.6499 -1.5667 -1.5667 -1.2775 -1.2775 -1.2573 -1.2573 -1.1492 -1.1492 -1.1432 -1.1432 -1.0669 -1.0669 -0.8884 -0.8884 -0.8249 -0.8249 -0.7407 -0.7407 -0.7017 -0.7017 -0.6745 -0.6745 -0.6666 -0.6666 -0.6419 -0.6419 -0.5445 -0.5445 -0.4500 -0.4500 -0.4337 -0.4337 -0.2295 -0.2295 -0.1604 -0.1604 -0.1260 -0.1260 -0.0358 -0.0358 0.0220 0.0220 0.0486 0.0486 0.1177 0.1177 0.1693 0.1693 0.2381 0.2381 0.4148 0.4148 0.4493 0.4493 0.4773 0.4773 0.5784 0.5784 0.5915 0.5915 0.6434 0.6434 0.6621 0.6621 0.6920 0.6920 4.1408 4.1408 4.1623 4.1623 4.1724 4.1724 4.2117 4.2117 4.2254 4.2254 4.2548 4.2548 5.3185 5.3185 5.3346 5.3346 5.3835 5.3835 5.4527 5.4527 7.0799 7.0799 7.1837 7.1837 7.4090 7.4090 7.4868 7.4868 7.8045 7.8045 7.8989 7.8989 7.9778 7.9778 8.2551 8.2551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9885 0.9885 0.9468 0.9468 0.8946 0.8946 0.3197 0.3197 0.1472 0.1472 0.0194 0.0194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.8769 0.1189 ( 21964 PWs) bands (ev): -60.5162 -60.5162 -60.5162 -60.5162 -34.9523 -34.9523 -34.9523 -34.9523 -34.1621 -34.1621 -34.1621 -34.1621 -34.0837 -34.0837 -34.0837 -34.0837 -13.3333 -13.3333 -13.1275 -13.1275 -13.1175 -13.1175 -13.0186 -13.0186 -12.8790 -12.8790 -12.7089 -12.7089 -12.6802 -12.6802 -12.6505 -12.6505 -12.6284 -12.6284 -12.6203 -12.6203 -12.5537 -12.5537 -12.5453 -12.5453 -11.9415 -11.9415 -11.9197 -11.9197 -11.9125 -11.9125 -11.9027 -11.9027 -3.7869 -3.7869 -3.6543 -3.6543 -3.5319 -3.5319 -3.4890 -3.4890 -2.5141 -2.5141 -2.3951 -2.3951 -2.2909 -2.2909 -2.1915 -2.1915 -2.1267 -2.1267 -2.0510 -2.0510 -1.9805 -1.9805 -1.8852 -1.8852 -1.7803 -1.7803 -1.7113 -1.7113 -1.6737 -1.6737 -1.3948 -1.3948 -1.3301 -1.3301 -1.2352 -1.2352 -1.2086 -1.2086 -1.1902 -1.1902 -1.0595 -1.0595 -0.9872 -0.9872 -0.9029 -0.9029 -0.8145 -0.8145 -0.7116 -0.7116 -0.6805 -0.6805 -0.6364 -0.6364 -0.5871 -0.5871 -0.4674 -0.4674 -0.4078 -0.4078 -0.3699 -0.3699 -0.3168 -0.3168 -0.2357 -0.2357 -0.2013 -0.2013 -0.0912 -0.0912 -0.0263 -0.0263 0.0128 0.0128 0.0650 0.0650 0.1047 0.1047 0.2261 0.2261 0.4658 0.4658 0.4779 0.4779 0.5307 0.5307 0.5538 0.5538 0.6101 0.6101 0.6313 0.6313 0.6605 0.6605 0.6748 0.6748 4.1235 4.1235 4.1311 4.1311 4.1845 4.1845 4.2341 4.2341 4.2579 4.2579 4.2747 4.2747 5.2822 5.2822 5.3137 5.3137 5.4244 5.4244 5.4360 5.4360 7.1792 7.1792 7.5108 7.5108 7.6178 7.6178 7.7286 7.7286 7.8702 7.8703 7.9192 7.9192 7.9505 7.9505 8.1349 8.1349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9968 0.9943 0.9943 0.7774 0.7774 0.0836 0.0836 0.0156 0.0156 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.8769 0.4724 ( 21936 PWs) bands (ev): -60.5162 -60.5162 -60.5162 -60.5162 -34.9523 -34.9523 -34.9523 -34.9523 -34.1621 -34.1621 -34.1621 -34.1621 -34.0837 -34.0837 -34.0837 -34.0837 -13.3227 -13.3227 -13.2168 -13.2168 -13.0511 -13.0511 -13.0218 -13.0218 -12.8046 -12.8046 -12.7122 -12.7122 -12.6958 -12.6958 -12.6876 -12.6876 -12.6286 -12.6286 -12.6188 -12.6188 -12.5567 -12.5567 -12.5434 -12.5434 -11.9362 -11.9362 -11.9328 -11.9328 -11.9133 -11.9133 -11.8986 -11.8986 -3.7304 -3.7304 -3.6417 -3.6417 -3.6007 -3.6007 -3.4525 -3.4525 -2.5879 -2.5879 -2.4972 -2.4972 -2.2866 -2.2866 -2.2245 -2.2245 -2.0060 -2.0060 -1.9272 -1.9272 -1.9017 -1.9017 -1.8443 -1.8443 -1.7757 -1.7757 -1.7199 -1.7199 -1.6613 -1.6613 -1.5477 -1.5477 -1.3896 -1.3896 -1.3693 -1.3693 -1.2148 -1.2148 -1.1786 -1.1786 -1.0751 -1.0751 -0.9698 -0.9698 -0.8097 -0.8097 -0.7642 -0.7642 -0.7329 -0.7329 -0.6684 -0.6684 -0.5965 -0.5965 -0.5912 -0.5912 -0.4589 -0.4589 -0.4370 -0.4370 -0.4030 -0.4030 -0.3511 -0.3511 -0.2151 -0.2151 -0.1829 -0.1829 -0.1005 -0.1005 -0.0466 -0.0466 0.0176 0.0176 0.0392 0.0392 0.1527 0.1527 0.2107 0.2107 0.4707 0.4707 0.4914 0.4914 0.5412 0.5412 0.5571 0.5571 0.6069 0.6069 0.6233 0.6233 0.6641 0.6641 0.6851 0.6851 4.1487 4.1487 4.1599 4.1599 4.1885 4.1885 4.2170 4.2170 4.2434 4.2434 4.2523 4.2523 5.2866 5.2866 5.3004 5.3004 5.4197 5.4197 5.4536 5.4536 7.0708 7.0708 7.4933 7.4933 7.5045 7.5045 7.6092 7.6092 8.0070 8.0070 8.0254 8.0254 8.2114 8.2115 8.2658 8.2659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9797 0.9797 0.9551 0.9551 0.7224 0.7224 0.2424 0.2424 0.0439 0.0439 0.0233 0.0233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.8769-0.2346 ( 21938 PWs) bands (ev): -60.5162 -60.5162 -60.5162 -60.5162 -34.9523 -34.9523 -34.9523 -34.9523 -34.1621 -34.1621 -34.1621 -34.1621 -34.0837 -34.0837 -34.0837 -34.0837 -13.2914 -13.2914 -13.2405 -13.2405 -13.0590 -13.0590 -13.0316 -13.0316 -12.8111 -12.8111 -12.7112 -12.7112 -12.6964 -12.6964 -12.6709 -12.6709 -12.6362 -12.6362 -12.6124 -12.6124 -12.5554 -12.5554 -12.5466 -12.5466 -11.9408 -11.9408 -11.9201 -11.9201 -11.9132 -11.9132 -11.9034 -11.9034 -3.7543 -3.7543 -3.6176 -3.6176 -3.5729 -3.5729 -3.5050 -3.5050 -2.5680 -2.5680 -2.4991 -2.4991 -2.2829 -2.2829 -2.2110 -2.2110 -2.0675 -2.0675 -1.9482 -1.9482 -1.8871 -1.8871 -1.8523 -1.8523 -1.7930 -1.7930 -1.7197 -1.7197 -1.6578 -1.6578 -1.5231 -1.5231 -1.3335 -1.3335 -1.2598 -1.2598 -1.2142 -1.2142 -1.1354 -1.1354 -1.0656 -1.0656 -0.9773 -0.9773 -0.8945 -0.8945 -0.8162 -0.8162 -0.7597 -0.7597 -0.6368 -0.6368 -0.6176 -0.6176 -0.5593 -0.5593 -0.5018 -0.5018 -0.4590 -0.4590 -0.4123 -0.4123 -0.3079 -0.3079 -0.2221 -0.2221 -0.1710 -0.1710 -0.1385 -0.1385 -0.0425 -0.0425 0.0246 0.0246 0.0753 0.0753 0.1477 0.1477 0.2270 0.2270 0.4455 0.4455 0.4623 0.4623 0.5134 0.5134 0.5795 0.5795 0.6177 0.6177 0.6352 0.6352 0.6541 0.6541 0.6976 0.6976 4.1444 4.1444 4.1702 4.1702 4.1876 4.1876 4.2169 4.2169 4.2363 4.2363 4.2561 4.2561 5.2905 5.2905 5.3068 5.3068 5.4078 5.4078 5.4558 5.4558 7.2955 7.2955 7.3848 7.3848 7.5234 7.5234 7.5675 7.5675 7.8360 7.8360 8.0219 8.0219 8.0656 8.0656 8.2145 8.2145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9851 0.9851 0.9090 0.9090 0.7349 0.7349 0.2432 0.2432 0.0716 0.0716 0.0177 0.0177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5465 0.0000 ( 21970 PWs) bands (ev): -60.5162 -60.5162 -60.5162 -60.5162 -34.9523 -34.9523 -34.9523 -34.9523 -34.1621 -34.1621 -34.1621 -34.1621 -34.0837 -34.0837 -34.0837 -34.0837 -13.3317 -13.3317 -13.1363 -13.1363 -13.0865 -13.0865 -13.0274 -13.0274 -12.8768 -12.8768 -12.7170 -12.7170 -12.6736 -12.6736 -12.6530 -12.6530 -12.6391 -12.6391 -12.6270 -12.6270 -12.5558 -12.5558 -12.5385 -12.5385 -11.9444 -11.9444 -11.9245 -11.9245 -11.9184 -11.9184 -11.8959 -11.8959 -3.7465 -3.7465 -3.6056 -3.6056 -3.5252 -3.5252 -3.4925 -3.4925 -2.5253 -2.5253 -2.4012 -2.4012 -2.2347 -2.2347 -2.1493 -2.1493 -2.1343 -2.1343 -2.0069 -2.0069 -1.9483 -1.9483 -1.8286 -1.8286 -1.7653 -1.7653 -1.7361 -1.7361 -1.6345 -1.6345 -1.4299 -1.4299 -1.3900 -1.3900 -1.3590 -1.3590 -1.2429 -1.2429 -1.1241 -1.1241 -1.0951 -1.0951 -0.8884 -0.8884 -0.8534 -0.8534 -0.8017 -0.8017 -0.7605 -0.7605 -0.7290 -0.7290 -0.6572 -0.6572 -0.6147 -0.6147 -0.4473 -0.4473 -0.4305 -0.4305 -0.3935 -0.3935 -0.3581 -0.3581 -0.3262 -0.3262 -0.2805 -0.2805 -0.1129 -0.1129 -0.0999 -0.0999 -0.0352 -0.0352 -0.0034 -0.0034 0.1267 0.1267 0.2338 0.2338 0.4774 0.4774 0.5011 0.5011 0.5289 0.5289 0.5694 0.5694 0.6203 0.6203 0.6310 0.6310 0.6732 0.6732 0.6934 0.6934 4.1284 4.1284 4.1324 4.1324 4.1908 4.1908 4.2394 4.2394 4.2696 4.2696 4.2802 4.2802 5.2584 5.2584 5.2862 5.2862 5.4173 5.4173 5.4587 5.4587 7.2221 7.2221 7.6757 7.6757 7.6971 7.6971 7.8245 7.8245 7.9917 7.9917 8.1845 8.1845 8.2324 8.2325 8.3819 8.3820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9954 0.9954 0.9938 0.9938 0.6861 0.6861 0.0579 0.0579 0.0066 0.0066 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5465 0.3535 ( 21969 PWs) bands (ev): -60.5162 -60.5162 -60.5162 -60.5162 -34.9523 -34.9523 -34.9523 -34.9523 -34.1621 -34.1621 -34.1621 -34.1621 -34.0837 -34.0837 -34.0837 -34.0837 -13.2965 -13.2965 -13.2069 -13.2069 -13.0732 -13.0732 -13.0442 -13.0442 -12.7985 -12.7985 -12.7128 -12.7128 -12.6858 -12.6858 -12.6821 -12.6821 -12.6411 -12.6411 -12.6234 -12.6234 -12.5555 -12.5555 -12.5430 -12.5430 -11.9409 -11.9409 -11.9310 -11.9310 -11.9115 -11.9115 -11.9000 -11.9000 -3.7154 -3.7154 -3.6294 -3.6294 -3.5415 -3.5415 -3.4717 -3.4717 -2.5361 -2.5361 -2.4952 -2.4952 -2.2867 -2.2867 -2.2154 -2.2154 -2.0094 -2.0094 -1.9007 -1.9007 -1.8543 -1.8543 -1.8023 -1.8023 -1.7867 -1.7867 -1.7078 -1.7078 -1.6822 -1.6822 -1.5313 -1.5313 -1.4078 -1.4078 -1.3234 -1.3234 -1.2185 -1.2185 -1.1866 -1.1866 -0.9877 -0.9877 -0.9418 -0.9418 -0.8873 -0.8873 -0.7775 -0.7775 -0.7567 -0.7567 -0.6838 -0.6838 -0.6303 -0.6303 -0.5899 -0.5899 -0.5557 -0.5557 -0.4906 -0.4906 -0.4057 -0.4057 -0.3535 -0.3535 -0.3306 -0.3306 -0.2600 -0.2600 -0.1599 -0.1599 -0.0892 -0.0892 -0.0284 -0.0284 0.0028 0.0028 0.1776 0.1776 0.2083 0.2083 0.4760 0.4760 0.4819 0.4819 0.5467 0.5467 0.5809 0.5809 0.6148 0.6148 0.6355 0.6355 0.6891 0.6891 0.7080 0.7080 4.1479 4.1479 4.1632 4.1632 4.1953 4.1953 4.2234 4.2234 4.2530 4.2530 4.2592 4.2592 5.2570 5.2570 5.2701 5.2701 5.4359 5.4359 5.4601 5.4601 7.3481 7.3481 7.5389 7.5389 7.6535 7.6535 7.6879 7.6879 8.1697 8.1697 8.1867 8.1868 8.3036 8.3037 8.4106 8.4108 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 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-0.8873 -0.8873 -0.7775 -0.7775 -0.7567 -0.7567 -0.6838 -0.6838 -0.6303 -0.6303 -0.5899 -0.5899 -0.5557 -0.5557 -0.4906 -0.4906 -0.4056 -0.4056 -0.3535 -0.3535 -0.3306 -0.3306 -0.2600 -0.2600 -0.1599 -0.1599 -0.0892 -0.0892 -0.0284 -0.0284 0.0028 0.0028 0.1776 0.1776 0.2083 0.2083 0.4760 0.4760 0.4819 0.4819 0.5467 0.5467 0.5809 0.5809 0.6149 0.6149 0.6355 0.6355 0.6891 0.6891 0.7080 0.7080 4.1479 4.1479 4.1632 4.1632 4.1953 4.1953 4.2234 4.2234 4.2530 4.2530 4.2592 4.2592 5.2570 5.2570 5.2700 5.2700 5.4359 5.4359 5.4601 5.4601 7.3481 7.3481 7.5389 7.5389 7.6535 7.6535 7.6879 7.6879 8.1697 8.1697 8.1867 8.1867 8.3037 8.3037 8.4106 8.4109 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 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0.0212 0.0212 0.1331 0.1331 0.1865 0.1865 0.4551 0.4551 0.4684 0.4684 0.5597 0.5597 0.5764 0.5764 0.6114 0.6114 0.6333 0.6333 0.6995 0.6995 0.7097 0.7097 4.1248 4.1248 4.1301 4.1301 4.1930 4.1930 4.2310 4.2310 4.2782 4.2782 4.2809 4.2809 5.2494 5.2494 5.2774 5.2774 5.4290 5.4290 5.4688 5.4688 7.3310 7.3310 7.4826 7.4826 7.7616 7.7616 7.7733 7.7733 8.0612 8.0612 8.1575 8.1576 8.2562 8.2563 8.4071 8.5036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9964 0.9964 0.9948 0.9948 0.6504 0.6504 0.1023 0.1023 0.0035 0.0035 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4321 0.5913 ( 21953 PWs) bands (ev): -60.5162 -60.5162 -60.5162 -60.5162 -34.9523 -34.9523 -34.9523 -34.9523 -34.1621 -34.1621 -34.1621 -34.1621 -34.0837 -34.0837 -34.0837 -34.0837 -13.2974 -13.2974 -13.2064 -13.2064 -13.0726 -13.0726 -13.0434 -13.0434 -12.7981 -12.7981 -12.7139 -12.7139 -12.6884 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5.2603 5.2603 5.2737 5.2737 5.4333 5.4333 5.4528 5.4528 7.3633 7.3633 7.5190 7.5190 7.6292 7.6292 7.7401 7.7401 8.1222 8.1222 8.1908 8.1908 8.3694 8.3694 8.4581 8.4582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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21938 PWs) bands (ev): -60.5162 -60.5162 -60.5162 -60.5162 -34.9523 -34.9523 -34.9523 -34.9523 -34.1621 -34.1621 -34.1621 -34.1621 -34.0837 -34.0837 -34.0837 -34.0837 -13.2914 -13.2914 -13.2405 -13.2405 -13.0590 -13.0590 -13.0316 -13.0316 -12.8111 -12.8111 -12.7112 -12.7112 -12.6964 -12.6964 -12.6709 -12.6709 -12.6362 -12.6362 -12.6124 -12.6124 -12.5554 -12.5554 -12.5466 -12.5466 -11.9408 -11.9408 -11.9201 -11.9201 -11.9132 -11.9132 -11.9034 -11.9034 -3.7543 -3.7543 -3.6176 -3.6176 -3.5729 -3.5729 -3.5050 -3.5050 -2.5680 -2.5680 -2.4991 -2.4991 -2.2829 -2.2829 -2.2110 -2.2110 -2.0675 -2.0675 -1.9482 -1.9482 -1.8871 -1.8871 -1.8523 -1.8523 -1.7930 -1.7930 -1.7197 -1.7197 -1.6578 -1.6578 -1.5231 -1.5231 -1.3335 -1.3335 -1.2598 -1.2598 -1.2142 -1.2142 -1.1354 -1.1354 -1.0656 -1.0656 -0.9773 -0.9773 -0.8945 -0.8945 -0.8162 -0.8162 -0.7597 -0.7597 -0.6368 -0.6368 -0.6176 -0.6176 -0.5593 -0.5593 -0.5018 -0.5018 -0.4590 -0.4590 -0.4123 -0.4123 -0.3079 -0.3079 -0.2221 -0.2221 -0.1710 -0.1710 -0.1385 -0.1385 -0.0425 -0.0425 0.0246 0.0246 0.0753 0.0753 0.1478 0.1478 0.2270 0.2270 0.4455 0.4455 0.4623 0.4623 0.5133 0.5133 0.5795 0.5795 0.6177 0.6177 0.6352 0.6352 0.6541 0.6541 0.6976 0.6976 4.1444 4.1444 4.1702 4.1702 4.1876 4.1876 4.2169 4.2169 4.2363 4.2363 4.2561 4.2561 5.2905 5.2905 5.3068 5.3068 5.4078 5.4078 5.4558 5.4558 7.2955 7.2955 7.3848 7.3848 7.5234 7.5234 7.5675 7.5675 7.8360 7.8360 8.0218 8.0219 8.0656 8.0656 8.2144 8.2145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9851 0.9851 0.9090 0.9090 0.7350 0.7350 0.2432 0.2432 0.0716 0.0716 0.0177 0.0177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2287 0.4756 ( 21956 PWs) bands (ev): -60.5162 -60.5162 -60.5162 -60.5162 -34.9523 -34.9523 -34.9523 -34.9523 -34.1621 -34.1621 -34.1621 -34.1621 -34.0837 -34.0837 -34.0837 -34.0837 -13.3345 -13.3345 -13.1429 -13.1429 -13.1167 -13.1167 -13.0196 -13.0196 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4.1742 4.2325 4.2325 4.2348 4.2348 4.2797 4.2797 5.3183 5.3183 5.3518 5.3518 5.3876 5.3876 5.4493 5.4493 7.1799 7.1799 7.2540 7.2540 7.5180 7.5180 7.5682 7.5682 7.5885 7.5885 7.7570 7.7570 7.8293 7.8293 8.2686 8.2687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 0.9959 0.9959 0.8816 0.8816 0.0928 0.0928 0.0796 0.0796 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2287 0.8291 ( 21952 PWs) bands (ev): -60.5162 -60.5162 -60.5162 -60.5162 -34.9523 -34.9523 -34.9523 -34.9523 -34.1621 -34.1621 -34.1621 -34.1621 -34.0837 -34.0837 -34.0837 -34.0837 -13.3168 -13.3168 -13.2480 -13.2480 -13.0367 -13.0367 -13.0147 -13.0147 -12.8143 -12.8143 -12.7080 -12.7080 -12.7060 -12.7060 -12.6759 -12.6759 -12.6243 -12.6243 -12.6105 -12.6105 -12.5563 -12.5563 -12.5481 -12.5481 -11.9335 -11.9335 -11.9323 -11.9323 -11.9058 -11.9058 -11.9038 -11.9038 -3.7685 -3.7685 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9833 0.9833 0.9484 0.9484 0.8707 0.8707 0.2784 0.2784 0.1162 0.1162 0.0255 0.0255 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.2015 ev ! total energy = -866.92081962 Ry Harris-Foulkes estimate = -866.92081962 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -419.56134455 Ry hartree contribution = 259.54358935 Ry xc contribution = -224.70833366 Ry ewald contribution = -482.19173478 Ry smearing contrib. (-TS) = -0.00299597 Ry convergence has been achieved in 16 iterations Writing output data file Al2VCl8.save init_run : 46.17s CPU 36.87s WALL ( 1 calls) electrons : 2803.58s CPU 1953.43s WALL ( 1 calls) Called by init_run: wfcinit : 34.84s CPU 26.24s WALL ( 1 calls) potinit : 1.88s CPU 1.73s WALL ( 1 calls) Called by electrons: c_bands : 1349.18s CPU 1106.30s WALL ( 17 calls) sum_band : 1354.40s CPU 749.06s WALL ( 17 calls) v_of_rho : 5.52s CPU 2.98s WALL ( 17 calls) v_h : 0.60s CPU 0.32s WALL ( 17 calls) v_xc : 4.92s CPU 2.65s WALL ( 17 calls) newd : 94.18s CPU 96.22s WALL ( 17 calls) mix_rho : 2.27s CPU 1.75s WALL ( 17 calls) Called by c_bands: init_us_2 : 9.94s CPU 5.13s WALL ( 910 calls) cegterg : 1227.29s CPU 1043.35s WALL ( 442 calls) Called by sum_band: sum_band:bec : 41.47s CPU 21.01s WALL ( 442 calls) addusdens : 75.35s CPU 93.26s WALL ( 17 calls) Called by *egterg: h_psi : 879.41s CPU 713.31s WALL ( 2216 calls) s_psi : 79.39s CPU 79.22s WALL ( 2216 calls) g_psi : 2.89s CPU 2.91s WALL ( 1748 calls) cdiaghg : 100.15s CPU 101.91s WALL ( 2164 calls) cegterg:over : 44.42s CPU 44.12s WALL ( 1748 calls) cegterg:upda : 53.03s CPU 53.58s WALL ( 1748 calls) cegterg:last : 12.38s CPU 12.33s WALL ( 442 calls) cdiaghg:chol : 6.29s CPU 6.75s WALL ( 2164 calls) cdiaghg:inve : 4.92s CPU 4.90s WALL ( 2164 calls) cdiaghg:para : 8.93s CPU 9.11s WALL ( 4328 calls) Called by h_psi: h_psi:vloc : 726.63s CPU 562.29s WALL ( 2216 calls) h_psi:vnl : 143.41s CPU 143.71s WALL ( 2216 calls) add_vuspsi : 70.93s CPU 71.44s WALL ( 2216 calls) General routines calbec : 157.27s CPU 115.47s WALL ( 2658 calls) fft : 10.09s CPU 5.84s WALL ( 521 calls) ffts : 0.72s CPU 0.37s WALL ( 136 calls) fftw : 831.81s CPU 538.04s WALL ( 878560 calls) interpolate : 5.45s CPU 3.00s WALL ( 136 calls) Parallel routines fft_scatter : 293.82s CPU 226.57s WALL ( 879217 calls) PWSCF : 47m46.84s CPU 33m33.30s WALL This run was terminated on: 19:16:53 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=