Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:44: 6 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 35 9 2097 1013 149 Max 58 36 10 2100 1024 154 Sum 4117 2545 717 151123 73315 10995 bravais-lattice index = 14 lattice parameter (alat) = 12.6326 a.u. unit-cell volume = 1534.5929 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 106.00 number of Kohn-Sham states= 128 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 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)= 12.632629 celldm(2)= 1.000000 celldm(3)= 0.761223 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.761223 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.313675 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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. # 4 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) Mo 14.00 95.94000 Mo( 1.00) Fe 8.00 55.84500 Fe( 1.00) 4 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,1,0] -C2 -2 180 deg rotation - cart. axis [1,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,1,0] E Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2627351), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5254702), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2627351), wk = 0.0500000 k( 6) = ( 0.0000000 0.2500000 0.5254702), wk = 0.0500000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2627351), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.5254702), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0250000 k( 11) = ( 0.2500000 0.2500000 0.2627351), wk = 0.0500000 k( 12) = ( 0.2500000 0.2500000 0.5254702), wk = 0.0500000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2627351), wk = 0.0500000 k( 15) = ( 0.2500000 -0.5000000 0.5254702), wk = 0.0500000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2627351), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.5254702), wk = 0.0250000 k( 19) = ( 0.0000000 -0.2500000 0.2627351), wk = 0.0500000 k( 20) = ( 0.0000000 -0.2500000 0.5254702), wk = 0.0500000 k( 21) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0250000 k( 22) = ( 0.2500000 -0.2500000 0.2627351), wk = 0.0250000 k( 23) = ( -0.2500000 0.2500000 0.2627351), wk = 0.0250000 k( 24) = ( 0.2500000 -0.2500000 0.5254702), wk = 0.0250000 k( 25) = ( -0.2500000 0.2500000 0.5254702), wk = 0.0250000 k( 26) = ( -0.2500000 0.5000000 0.2627351), wk = 0.0500000 k( 27) = ( -0.2500000 0.5000000 0.5254702), wk = 0.0500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0500000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0250000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0500000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0500000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0500000 k( 15) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0500000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 k( 19) = ( 0.0000000 -0.2500000 0.2000000), wk = 0.0500000 k( 20) = ( 0.0000000 -0.2500000 0.4000000), wk = 0.0500000 k( 21) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0250000 k( 22) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0250000 k( 23) = ( -0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0250000 k( 25) = ( -0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 26) = ( -0.2500000 0.5000000 0.2000000), wk = 0.0500000 k( 27) = ( -0.2500000 0.5000000 0.4000000), wk = 0.0500000 Dense grid: 151123 G-vectors FFT dimensions: ( 75, 75, 60) Smooth grid: 73315 G-vectors FFT dimensions: ( 60, 60, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.52 Mb ( 266, 128) NL pseudopotentials 0.64 Mb ( 133, 316) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.02 Mb ( 2099) G-vector shells 0.01 Mb ( 1064) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.08 Mb ( 266, 512) Each subspace H/S matrix 0.11 Mb ( 85, 85) Each matrix 1.23 Mb ( 316, 2, 128) Arrays for rho mixing 0.69 Mb ( 5625, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 105.99711, renormalised to 106.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 11.3 secs per-process dynamical memory: 74.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 24.2 secs total energy = -726.67925828 Ry Harris-Foulkes estimate = -731.19265201 Ry estimated scf accuracy < 5.70872052 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-03, avg # of iterations = 4.1 total cpu time spent up to now is 45.9 secs total energy = -722.93904478 Ry Harris-Foulkes estimate = -739.96269481 Ry estimated scf accuracy < 63.24661884 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-03, avg # of iterations = 4.0 total cpu time spent up to now is 65.5 secs total energy = -728.63113220 Ry Harris-Foulkes estimate = -731.23900007 Ry estimated scf accuracy < 22.05162105 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-03, avg # of iterations = 3.5 total cpu time spent up to now is 78.7 secs total energy = -730.28630084 Ry Harris-Foulkes estimate = -730.39651226 Ry estimated scf accuracy < 0.38111567 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-04, avg # of iterations = 4.8 total cpu time spent up to now is 94.1 secs total energy = -730.30445105 Ry Harris-Foulkes estimate = -730.34639298 Ry estimated scf accuracy < 0.13762219 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 3.0 total cpu time spent up to now is 107.9 secs total energy = -730.32153917 Ry Harris-Foulkes estimate = -730.32848254 Ry estimated scf accuracy < 0.03306455 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-05, avg # of iterations = 3.5 total cpu time spent up to now is 122.2 secs total energy = -730.32623925 Ry Harris-Foulkes estimate = -730.32809170 Ry estimated scf accuracy < 0.00831957 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.85E-06, avg # of iterations = 4.7 total cpu time spent up to now is 137.6 secs total energy = -730.32642365 Ry Harris-Foulkes estimate = -730.32727105 Ry estimated scf accuracy < 0.00346631 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.27E-06, avg # of iterations = 4.4 total cpu time spent up to now is 154.1 secs total energy = -730.32667679 Ry Harris-Foulkes estimate = -730.32678912 Ry estimated scf accuracy < 0.00050586 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-07, avg # of iterations = 6.9 total cpu time spent up to now is 179.4 secs total energy = -730.32681881 Ry Harris-Foulkes estimate = -730.32683999 Ry estimated scf accuracy < 0.00009670 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-08, avg # of iterations = 1.7 total cpu time spent up to now is 192.0 secs total energy = -730.32682282 Ry Harris-Foulkes estimate = -730.32683591 Ry estimated scf accuracy < 0.00005753 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-08, avg # of iterations = 1.3 total cpu time spent up to now is 203.7 secs total energy = -730.32682328 Ry Harris-Foulkes estimate = -730.32682840 Ry estimated scf accuracy < 0.00001548 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-08, avg # of iterations = 4.4 total cpu time spent up to now is 220.6 secs total energy = -730.32682747 Ry Harris-Foulkes estimate = -730.32682895 Ry estimated scf accuracy < 0.00000709 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-09, avg # of iterations = 1.3 total cpu time spent up to now is 232.2 secs total energy = -730.32682792 Ry Harris-Foulkes estimate = -730.32682805 Ry estimated scf accuracy < 0.00000044 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-10, avg # of iterations = 4.0 total cpu time spent up to now is 254.3 secs total energy = -730.32682817 Ry Harris-Foulkes estimate = -730.32682822 Ry estimated scf accuracy < 0.00000018 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-10, avg # of iterations = 1.0 total cpu time spent up to now is 266.4 secs total energy = -730.32682818 Ry Harris-Foulkes estimate = -730.32682819 Ry estimated scf accuracy < 0.00000006 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-11, avg # of iterations = 3.5 total cpu time spent up to now is 282.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9197 PWs) bands (ev): -57.6114 -57.6114 -57.6111 -57.6111 -33.6356 -33.6356 -33.6349 -33.6349 -31.2477 -31.2477 -31.2476 -31.2476 -31.1954 -31.1954 -31.1934 -31.1934 -13.8510 -13.8510 -13.3828 -13.3828 -13.3652 -13.3652 -13.1609 -13.1609 -13.1300 -13.1300 -13.0681 -13.0681 -13.0606 -13.0606 -12.9001 -12.9001 -9.7847 -9.7847 -9.7663 -9.7663 -1.4791 -1.4791 -1.4625 -1.4625 -1.4546 -1.4546 -1.3843 -1.3843 -1.0352 -1.0352 -0.9806 -0.9806 -0.9783 -0.9783 -0.9476 -0.9476 -0.8407 -0.8407 -0.6266 -0.6266 0.0846 0.0846 0.2703 0.2703 0.3468 0.3468 1.0296 1.0296 1.2454 1.2454 1.3863 1.3863 1.4228 1.4228 1.4306 1.4306 1.4722 1.4722 1.4724 1.4724 1.7307 1.7307 1.7924 1.7924 1.8568 1.8568 1.8617 1.8617 1.8711 1.8711 2.4392 2.4392 2.5059 2.5059 2.8164 2.8164 2.8629 2.8629 3.0291 3.0291 3.7064 3.7064 4.2013 4.2013 4.3877 4.3877 4.5503 4.5503 4.5645 4.5645 4.5666 4.5666 4.6003 4.6003 4.6359 4.6359 5.7868 5.7868 6.1005 6.1005 7.0945 7.0945 7.5239 7.5239 7.8544 7.8544 7.8829 7.8829 8.9568 8.9568 9.1664 9.1672 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 0.9999 0.9999 0.0649 0.0649 0.0239 0.0239 0.0206 0.0206 0.0018 0.0018 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 0.2627 ( 9130 PWs) bands (ev): -57.6111 -57.6111 -57.6110 -57.6110 -33.6355 -33.6355 -33.6348 -33.6348 -31.2477 -31.2477 -31.2477 -31.2477 -31.1952 -31.1952 -31.1933 -31.1933 -13.8310 -13.8310 -13.3917 -13.3917 -13.3518 -13.3518 -13.1606 -13.1606 -13.1326 -13.1326 -13.0672 -13.0672 -13.0629 -13.0629 -12.9101 -12.9101 -9.7788 -9.7788 -9.7602 -9.7602 -1.5427 -1.5427 -1.4449 -1.4449 -1.4233 -1.4233 -1.3487 -1.3487 -1.0566 -1.0566 -0.9591 -0.9591 -0.9568 -0.9568 -0.9257 -0.9257 -0.8158 -0.8158 -0.5011 -0.5011 0.1195 0.1195 0.1349 0.1349 0.3544 0.3544 0.9887 0.9887 1.0285 1.0285 1.1347 1.1347 1.1871 1.1871 1.2126 1.2126 1.2632 1.2632 1.2928 1.2928 1.3995 1.3995 1.6372 1.6372 1.6486 1.6486 2.1632 2.1632 2.1764 2.1764 2.6884 2.6884 2.7389 2.7389 2.9261 2.9261 2.9848 2.9848 3.0105 3.0105 3.7067 3.7067 4.5194 4.5194 4.5312 4.5312 4.5462 4.5462 4.5804 4.5804 4.6271 4.6271 4.7291 4.7291 4.9686 4.9686 5.7851 5.7851 6.0810 6.0810 7.1272 7.1272 7.5582 7.5582 7.8682 7.8682 7.9492 7.9492 8.9702 8.9702 9.2213 9.2214 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 0.4036 0.4036 0.2209 0.2209 0.0862 0.0862 0.0075 0.0075 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5255 ( 9146 PWs) bands (ev): -57.6111 -57.6111 -57.6111 -57.6111 -33.6356 -33.6356 -33.6349 -33.6349 -31.2480 -31.2480 -31.2479 -31.2479 -31.1952 -31.1952 -31.1933 -31.1933 -13.7958 -13.7958 -13.4088 -13.4088 -13.3285 -13.3285 -13.1605 -13.1605 -13.1368 -13.1368 -13.0668 -13.0668 -13.0659 -13.0659 -12.9278 -12.9278 -9.7675 -9.7675 -9.7519 -9.7519 -1.5334 -1.5334 -1.4257 -1.4257 -1.3832 -1.3832 -1.3680 -1.3680 -1.0840 -1.0840 -0.9219 -0.9219 -0.9198 -0.9198 -0.8864 -0.8864 -0.7884 -0.7884 -0.2606 -0.2606 -0.1302 -0.1302 0.2566 0.2566 0.3675 0.3675 0.5779 0.5779 0.9071 0.9071 0.9194 0.9194 0.9248 0.9248 0.9745 0.9745 0.9879 0.9879 0.9956 0.9956 1.0086 1.0086 1.6300 1.6300 1.6430 1.6430 2.2957 2.2957 2.2959 2.2959 2.9785 2.9785 3.0055 3.0055 3.0434 3.0434 3.1324 3.1324 3.2002 3.2002 3.7071 3.7071 4.4907 4.4907 4.4992 4.4992 4.5266 4.5266 4.5499 4.5499 4.6071 4.6071 5.4687 5.4687 5.6940 5.6940 5.7821 5.7821 6.0535 6.0535 7.1292 7.1292 7.6141 7.6141 7.8908 7.8908 8.0440 8.0440 9.1676 9.1676 9.3188 9.3189 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 0.8475 0.8475 0.7482 0.7482 0.2843 0.2843 0.0669 0.0669 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.0000 ( 9134 PWs) bands (ev): -57.6111 -57.6111 -57.6110 -57.6110 -33.6354 -33.6354 -33.6349 -33.6349 -31.2476 -31.2476 -31.2475 -31.2475 -31.1950 -31.1950 -31.1936 -31.1936 -13.7947 -13.7947 -13.4719 -13.4719 -13.3382 -13.3382 -13.1791 -13.1791 -13.1147 -13.1147 -13.0784 -13.0784 -13.0273 -13.0273 -12.9146 -12.9146 -9.7856 -9.7856 -9.7725 -9.7725 -1.7379 -1.7379 -1.6197 -1.6197 -1.4433 -1.4433 -1.2182 -1.2182 -1.1985 -1.1985 -1.1222 -1.1222 -0.8438 -0.8438 -0.7999 -0.7999 -0.6144 -0.6144 -0.2947 -0.2947 0.0691 0.0691 0.1947 0.1947 0.3545 0.3545 0.9118 0.9118 1.0010 1.0010 1.3022 1.3022 1.3510 1.3510 1.3609 1.3609 1.5020 1.5020 1.6170 1.6170 1.7276 1.7276 1.8380 1.8380 2.0600 2.0600 2.0971 2.0971 2.1167 2.1167 2.3800 2.3800 2.4666 2.4666 2.6563 2.6563 2.8137 2.8137 2.9675 2.9675 3.9093 3.9093 4.1652 4.1652 4.2712 4.2712 4.4243 4.4243 4.4973 4.4973 4.5328 4.5328 4.5888 4.5888 4.6024 4.6024 5.7284 5.7284 5.9525 5.9525 7.2364 7.2364 7.5067 7.5067 7.7181 7.7181 7.7594 7.7594 9.0596 9.0596 9.2598 9.3113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.7744 0.7744 0.2010 0.2010 0.0041 0.0041 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2627 ( 9154 PWs) bands (ev): -57.6112 -57.6112 -57.6111 -57.6111 -33.6354 -33.6354 -33.6350 -33.6350 -31.2477 -31.2477 -31.2477 -31.2477 -31.1950 -31.1950 -31.1937 -31.1937 -13.7763 -13.7763 -13.4650 -13.4650 -13.3374 -13.3374 -13.1808 -13.1808 -13.1155 -13.1155 -13.0805 -13.0805 -13.0296 -13.0296 -12.9237 -12.9237 -9.7785 -9.7785 -9.7651 -9.7651 -1.7609 -1.7609 -1.6486 -1.6486 -1.4123 -1.4123 -1.2079 -1.2079 -1.1897 -1.1897 -1.1275 -1.1275 -0.7835 -0.7835 -0.7578 -0.7578 -0.6001 -0.6001 -0.2527 -0.2527 0.0844 0.0844 0.1954 0.1954 0.2090 0.2090 0.7006 0.7006 0.9426 0.9426 1.0522 1.0522 1.1745 1.1745 1.2005 1.2005 1.3442 1.3442 1.5324 1.5324 1.5591 1.5591 1.7496 1.7496 1.8754 1.8754 2.1902 2.1902 2.3184 2.3184 2.5848 2.5848 2.7055 2.7055 2.7574 2.7574 2.9089 2.9089 2.9501 2.9501 3.9091 3.9091 4.2910 4.2910 4.3444 4.3444 4.4647 4.4647 4.5665 4.5665 4.6129 4.6129 4.8113 4.8113 4.9645 4.9645 5.7313 5.7313 5.9385 5.9385 7.2772 7.2772 7.5389 7.5389 7.7379 7.7379 7.8167 7.8167 9.0839 9.0839 9.3191 9.3191 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 0.9741 0.9741 0.0208 0.0208 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.5255 ( 9172 PWs) bands (ev): -57.6114 -57.6114 -57.6111 -57.6111 -33.6356 -33.6356 -33.6350 -33.6350 -31.2480 -31.2480 -31.2479 -31.2479 -31.1950 -31.1950 -31.1936 -31.1936 -13.7441 -13.7441 -13.4571 -13.4571 -13.3334 -13.3334 -13.1841 -13.1841 -13.1171 -13.1171 -13.0839 -13.0839 -13.0330 -13.0330 -12.9393 -12.9393 -9.7657 -9.7657 -9.7544 -9.7544 -1.7842 -1.7842 -1.7001 -1.7001 -1.3572 -1.3572 -1.1911 -1.1911 -1.1587 -1.1587 -1.1352 -1.1352 -0.7231 -0.7231 -0.7100 -0.7100 -0.5776 -0.5776 -0.1312 -0.1312 -0.0489 -0.0489 0.1701 0.1701 0.1989 0.1989 0.3973 0.3973 0.7806 0.7806 0.8261 0.8261 0.8662 0.8662 0.9531 0.9531 1.1646 1.1646 1.4030 1.4030 1.4996 1.4996 1.5311 1.5311 1.8141 1.8141 2.2609 2.2609 2.4313 2.4313 2.8500 2.8500 2.9151 2.9151 2.9367 2.9367 3.0213 3.0213 3.1080 3.1080 3.9098 3.9098 4.3254 4.3254 4.3355 4.3355 4.4168 4.4168 4.5478 4.5478 4.6273 4.6273 5.4786 5.4786 5.6389 5.6389 5.7503 5.7503 5.9272 5.9272 7.3125 7.3125 7.5914 7.5914 7.7698 7.7698 7.8960 7.8960 9.2297 9.2297 9.4148 9.4148 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 0.9992 0.9992 0.0773 0.0773 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 9188 PWs) bands (ev): -57.6113 -57.6113 -57.6113 -57.6113 -33.6352 -33.6352 -33.6352 -33.6352 -31.2476 -31.2476 -31.2476 -31.2476 -31.1944 -31.1944 -31.1944 -31.1944 -13.6482 -13.6482 -13.6482 -13.6482 -13.2519 -13.2519 -13.2519 -13.2519 -13.1007 -13.1007 -13.1007 -13.1007 -12.9589 -12.9589 -12.9589 -12.9589 -9.7826 -9.7826 -9.7826 -9.7826 -1.8061 -1.8061 -1.8061 -1.8061 -1.3690 -1.3690 -1.3690 -1.3690 -1.1175 -1.1175 -1.1175 -1.1175 -0.7962 -0.7962 -0.7962 -0.7962 -0.1956 -0.1956 -0.1956 -0.1956 0.0304 0.0304 0.0304 0.0304 0.5749 0.5749 0.5749 0.5749 1.1445 1.1445 1.1445 1.1445 1.2627 1.2627 1.2627 1.2627 1.5847 1.5847 1.5847 1.5847 1.9127 1.9127 1.9127 1.9127 2.2359 2.2359 2.2359 2.2359 2.3611 2.3611 2.3611 2.3611 2.3937 2.3937 2.3937 2.3937 2.8306 2.8306 2.8306 2.8306 4.1150 4.1150 4.1150 4.1150 4.2747 4.2747 4.2747 4.2747 4.3879 4.3879 4.3879 4.3879 4.5879 4.5879 4.5879 4.5879 5.7396 5.7396 5.7396 5.7396 7.5025 7.5025 7.5025 7.5025 7.5494 7.5494 7.5494 7.5494 9.1560 9.1560 9.1560 9.1560 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 0.9999 0.9999 0.9999 0.9999 0.0044 0.0044 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.2627 ( 9170 PWs) bands (ev): -57.6112 -57.6112 -57.6112 -57.6112 -33.6352 -33.6352 -33.6352 -33.6352 -31.2477 -31.2477 -31.2477 -31.2477 -31.1944 -31.1944 -31.1944 -31.1944 -13.6342 -13.6342 -13.6342 -13.6342 -13.2534 -13.2534 -13.2533 -13.2533 -13.1018 -13.1018 -13.1018 -13.1018 -12.9653 -12.9653 -12.9652 -12.9652 -9.7742 -9.7742 -9.7742 -9.7742 -1.8369 -1.8369 -1.8369 -1.8369 -1.3389 -1.3389 -1.3389 -1.3389 -1.1444 -1.1444 -1.1444 -1.1444 -0.7291 -0.7291 -0.7291 -0.7291 -0.1912 -0.1912 -0.1912 -0.1912 -0.0022 -0.0022 -0.0022 -0.0022 0.4195 0.4195 0.4195 0.4195 1.0782 1.0782 1.0782 1.0782 1.1306 1.1306 1.1306 1.1306 1.4065 1.4065 1.4065 1.4065 1.8466 1.8466 1.8466 1.8466 2.2911 2.2911 2.2911 2.2911 2.3692 2.3692 2.3692 2.3692 2.6081 2.6081 2.6081 2.6081 2.8537 2.8537 2.8537 2.8537 4.1207 4.1207 4.1207 4.1207 4.2555 4.2555 4.2555 4.2555 4.5879 4.5879 4.5879 4.5879 4.8677 4.8677 4.8677 4.8677 5.7439 5.7439 5.7439 5.7439 7.5470 7.5470 7.5470 7.5470 7.5814 7.5814 7.5814 7.5814 9.2155 9.2155 9.2155 9.2155 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 0.0044 0.0044 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.5255 ( 9170 PWs) bands (ev): -57.6112 -57.6112 -57.6112 -57.6112 -33.6353 -33.6353 -33.6353 -33.6353 -31.2480 -31.2480 -31.2480 -31.2480 -31.1943 -31.1943 -31.1943 -31.1943 -13.6104 -13.6104 -13.6104 -13.6104 -13.2565 -13.2565 -13.2564 -13.2564 -13.1038 -13.1038 -13.1038 -13.1038 -12.9759 -12.9759 -12.9758 -12.9758 -9.7604 -9.7604 -9.7604 -9.7604 -1.8905 -1.8905 -1.8905 -1.8905 -1.2857 -1.2857 -1.2857 -1.2857 -1.1642 -1.1642 -1.1642 -1.1642 -0.6609 -0.6609 -0.6609 -0.6609 -0.1879 -0.1879 -0.1879 -0.1879 -0.0361 -0.0361 -0.0361 -0.0361 0.2160 0.2160 0.2160 0.2160 0.9109 0.9109 0.9109 0.9109 0.9418 0.9418 0.9418 0.9418 1.2860 1.2860 1.2861 1.2861 1.7480 1.7480 1.7480 1.7480 2.2872 2.2872 2.2872 2.2872 2.4942 2.4942 2.4942 2.4942 2.7115 2.7115 2.7115 2.7115 3.0366 3.0366 3.0366 3.0366 4.1552 4.1552 4.1552 4.1552 4.2275 4.2275 4.2275 4.2275 4.5952 4.5952 4.5952 4.5952 5.4764 5.4764 5.4764 5.4764 5.7991 5.7991 5.7991 5.7991 7.6015 7.6015 7.6015 7.6015 7.6363 7.6363 7.6363 7.6363 9.3271 9.3271 9.3271 9.3271 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 0.0026 0.0026 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.0000 ( 9158 PWs) bands (ev): -57.6112 -57.6112 -57.6111 -57.6111 -33.6353 -33.6353 -33.6350 -33.6350 -31.2476 -31.2476 -31.2476 -31.2476 -31.1948 -31.1948 -31.1939 -31.1939 -13.7407 -13.7407 -13.4461 -13.4461 -13.4169 -13.4169 -13.2245 -13.2245 -13.1073 -13.1073 -13.0348 -13.0348 -13.0235 -13.0235 -12.9253 -12.9253 -9.7874 -9.7874 -9.7780 -9.7780 -1.8495 -1.8495 -1.7792 -1.7792 -1.4810 -1.4810 -1.3324 -1.3324 -1.0290 -1.0290 -0.9848 -0.9848 -0.8279 -0.8279 -0.7129 -0.7129 -0.5828 -0.5828 -0.0441 -0.0441 0.0169 0.0169 0.2682 0.2682 0.4118 0.4118 0.7923 0.7923 0.9164 0.9164 1.0081 1.0081 1.1016 1.1016 1.1910 1.1910 1.7326 1.7326 1.8747 1.8747 1.9790 1.9790 2.0211 2.0211 2.0419 2.0419 2.1060 2.1060 2.3037 2.3037 2.3327 2.3327 2.4916 2.4916 2.5634 2.5634 2.7047 2.7047 2.8901 2.8901 3.9924 3.9924 4.1218 4.1218 4.2363 4.2363 4.2665 4.2665 4.4358 4.4358 4.4941 4.4941 4.5505 4.5505 4.6291 4.6291 5.6462 5.6462 5.8193 5.8193 7.3615 7.3615 7.4844 7.4844 7.6019 7.6019 7.7659 7.7659 9.0587 9.0587 9.1714 9.1714 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 0.9968 0.9968 0.8122 0.8122 0.0642 0.0642 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2627 ( 9147 PWs) bands (ev): -57.6112 -57.6112 -57.6111 -57.6111 -33.6354 -33.6354 -33.6350 -33.6350 -31.2478 -31.2478 -31.2477 -31.2477 -31.1948 -31.1948 -31.1938 -31.1938 -13.7238 -13.7238 -13.4335 -13.4335 -13.4179 -13.4179 -13.2244 -13.2244 -13.1123 -13.1123 -13.0376 -13.0376 -13.0267 -13.0267 -12.9330 -12.9330 -9.7791 -9.7791 -9.7695 -9.7695 -1.8778 -1.8778 -1.8086 -1.8086 -1.4626 -1.4626 -1.3301 -1.3301 -1.0396 -1.0396 -0.9471 -0.9471 -0.8099 -0.8099 -0.7324 -0.7324 -0.5128 -0.5128 -0.0267 -0.0267 0.0550 0.0550 0.2482 0.2482 0.2634 0.2634 0.5734 0.5734 0.8104 0.8104 0.8656 0.8656 0.9851 0.9851 1.1807 1.1807 1.5888 1.5888 1.6987 1.6987 1.7533 1.7533 1.8912 1.8912 1.9709 1.9709 2.3060 2.3060 2.3231 2.3231 2.5701 2.5701 2.6478 2.6478 2.6777 2.6777 2.8058 2.8058 2.8882 2.8882 3.9997 3.9997 4.1756 4.1756 4.2760 4.2760 4.4159 4.4159 4.4454 4.4454 4.5067 4.5067 4.8865 4.8865 4.9687 4.9687 5.6488 5.6488 5.8065 5.8065 7.4024 7.4024 7.5191 7.5191 7.6205 7.6205 7.8213 7.8213 9.0901 9.0901 9.1891 9.1891 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 0.9993 0.9993 0.9936 0.9936 0.6323 0.6323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.5255 ( 9167 PWs) bands (ev): -57.6113 -57.6113 -57.6111 -57.6111 -33.6355 -33.6355 -33.6351 -33.6351 -31.2480 -31.2480 -31.2479 -31.2479 -31.1948 -31.1948 -31.1938 -31.1938 -13.6943 -13.6943 -13.4268 -13.4268 -13.4055 -13.4055 -13.2243 -13.2243 -13.1214 -13.1214 -13.0453 -13.0453 -13.0294 -13.0294 -12.9458 -12.9458 -9.7646 -9.7646 -9.7565 -9.7565 -1.9194 -1.9194 -1.8649 -1.8649 -1.4307 -1.4307 -1.3283 -1.3283 -1.0242 -1.0242 -0.9205 -0.9205 -0.8228 -0.8228 -0.7218 -0.7218 -0.4079 -0.4079 0.0210 0.0210 0.0624 0.0624 0.1490 0.1490 0.2319 0.2319 0.3640 0.3640 0.5147 0.5147 0.6148 0.6148 0.8945 0.8945 1.0814 1.0814 1.4619 1.4619 1.5026 1.5026 1.5719 1.5719 1.6675 1.6675 1.9927 1.9927 2.3251 2.3251 2.3983 2.3983 2.8077 2.8077 2.8344 2.8344 2.8638 2.8638 2.9144 2.9144 3.0603 3.0603 3.9781 3.9781 4.2386 4.2386 4.3032 4.3032 4.3635 4.3635 4.4190 4.4190 4.5469 4.5469 5.5247 5.5247 5.6217 5.6217 5.6533 5.6533 5.7893 5.7893 7.4462 7.4462 7.5814 7.5814 7.6474 7.6474 7.9016 7.9016 9.1723 9.1723 9.2973 9.2974 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 0.9991 0.9991 0.0818 0.0818 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.0000 ( 9162 PWs) bands (ev): -57.6112 -57.6112 -57.6112 -57.6112 -33.6352 -33.6352 -33.6352 -33.6352 -31.2476 -31.2476 -31.2476 -31.2476 -31.1944 -31.1944 -31.1944 -31.1944 -13.6037 -13.6037 -13.5984 -13.5984 -13.3421 -13.3421 -13.3164 -13.3164 -13.0997 -13.0997 -13.0264 -13.0264 -12.9867 -12.9867 -12.9459 -12.9459 -9.7865 -9.7865 -9.7863 -9.7863 -1.9187 -1.9187 -1.9111 -1.9111 -1.4361 -1.4361 -1.4303 -1.4303 -0.9476 -0.9476 -0.9440 -0.9440 -0.7711 -0.7711 -0.7574 -0.7574 -0.2375 -0.2375 -0.2324 -0.2324 0.2604 0.2604 0.2612 0.2612 0.5869 0.5869 0.5918 0.5918 0.7948 0.7948 0.8164 0.8164 1.0657 1.0657 1.0778 1.0778 1.9511 1.9511 1.9752 1.9752 2.0398 2.0398 2.0571 2.0571 2.2274 2.2274 2.2288 2.2288 2.3587 2.3587 2.3646 2.3646 2.4588 2.4588 2.4588 2.4588 2.6913 2.6913 2.6994 2.6994 4.0162 4.0162 4.0367 4.0367 4.2018 4.2018 4.2184 4.2184 4.3759 4.3759 4.4342 4.4342 4.5485 4.5485 4.6040 4.6040 5.6298 5.6298 5.6318 5.6318 7.4720 7.4720 7.4847 7.4847 7.6018 7.6018 7.6203 7.6203 9.0991 9.0991 9.1279 9.1279 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 0.9972 0.9972 0.0738 0.0738 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.2627 ( 9154 PWs) bands (ev): -57.6112 -57.6112 -57.6112 -57.6112 -33.6352 -33.6352 -33.6352 -33.6352 -31.2477 -31.2477 -31.2477 -31.2477 -31.1944 -31.1944 -31.1944 -31.1944 -13.5910 -13.5910 -13.5851 -13.5851 -13.3396 -13.3396 -13.3138 -13.3138 -13.1061 -13.1061 -13.0307 -13.0307 -12.9927 -12.9927 -12.9506 -12.9506 -9.7769 -9.7769 -9.7767 -9.7767 -1.9523 -1.9523 -1.9450 -1.9450 -1.4249 -1.4249 -1.4194 -1.4194 -0.9494 -0.9494 -0.9469 -0.9469 -0.7695 -0.7695 -0.7596 -0.7596 -0.1991 -0.1991 -0.1968 -0.1968 0.2267 0.2267 0.2282 0.2282 0.4111 0.4111 0.4119 0.4119 0.7557 0.7557 0.7821 0.7821 0.9892 0.9892 1.0110 1.0110 1.7498 1.7498 1.7591 1.7591 2.0140 2.0140 2.0218 2.0218 2.3056 2.3056 2.3078 2.3078 2.3501 2.3501 2.3505 2.3505 2.6235 2.6235 2.6319 2.6319 2.7326 2.7326 2.7331 2.7331 4.0597 4.0597 4.0600 4.0600 4.2447 4.2447 4.2467 4.2467 4.4457 4.4457 4.4631 4.4631 4.9101 4.9101 4.9267 4.9267 5.6293 5.6293 5.6315 5.6315 7.4905 7.4905 7.5035 7.5035 7.6584 7.6584 7.6765 7.6765 9.1433 9.1433 9.1707 9.1707 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 0.9934 0.9934 0.9769 0.9769 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.5255 ( 9170 PWs) bands (ev): -57.6112 -57.6112 -57.6112 -57.6112 -33.6353 -33.6353 -33.6353 -33.6353 -31.2480 -31.2480 -31.2480 -31.2480 -31.1943 -31.1943 -31.1943 -31.1943 -13.5696 -13.5696 -13.5624 -13.5624 -13.3352 -13.3352 -13.3090 -13.3090 -13.1181 -13.1181 -13.0405 -13.0405 -13.0008 -13.0008 -12.9581 -12.9581 -9.7611 -9.7611 -9.7610 -9.7610 -2.0136 -2.0136 -2.0068 -2.0068 -1.4072 -1.4072 -1.4016 -1.4016 -0.9650 -0.9650 -0.9648 -0.9648 -0.7597 -0.7597 -0.7550 -0.7550 -0.1233 -0.1233 -0.1228 -0.1228 0.1899 0.1899 0.1919 0.1919 0.2342 0.2342 0.2351 0.2351 0.5704 0.5704 0.6044 0.6044 0.9034 0.9034 0.9361 0.9361 1.5713 1.5713 1.5790 1.5790 1.9177 1.9177 1.9276 1.9276 2.3105 2.3105 2.3205 2.3205 2.4439 2.4439 2.4526 2.4526 2.6785 2.6785 2.6979 2.6979 2.9540 2.9540 2.9602 2.9602 4.1160 4.1160 4.1329 4.1329 4.2036 4.2036 4.2275 4.2275 4.4512 4.4512 4.4611 4.4611 5.5078 5.5078 5.5087 5.5087 5.6649 5.6649 5.6703 5.6703 7.5166 7.5166 7.5308 7.5308 7.7460 7.7460 7.7601 7.7601 9.2557 9.2557 9.2786 9.2786 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 0.9903 0.9903 0.9800 0.9800 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.0000 ( 9152 PWs) bands (ev): -57.6112 -57.6112 -57.6112 -57.6112 -33.6352 -33.6352 -33.6352 -33.6352 -31.2476 -31.2476 -31.2476 -31.2476 -31.1944 -31.1944 -31.1944 -31.1944 -13.5035 -13.5035 -13.5035 -13.5035 -13.4481 -13.4481 -13.4481 -13.4481 -13.0473 -13.0473 -13.0473 -13.0473 -12.9609 -12.9609 -12.9609 -12.9609 -9.7901 -9.7901 -9.7901 -9.7901 -2.0017 -2.0017 -2.0017 -2.0017 -1.4484 -1.4484 -1.4484 -1.4484 -0.9208 -0.9208 -0.9208 -0.9208 -0.6714 -0.6714 -0.6714 -0.6714 -0.1585 -0.1585 -0.1585 -0.1585 0.4037 0.4037 0.4037 0.4037 0.4972 0.4972 0.4972 0.4972 0.6706 0.6706 0.6706 0.6706 0.9591 0.9591 0.9591 0.9591 2.1780 2.1780 2.1780 2.1780 2.2494 2.2494 2.2494 2.2494 2.2744 2.2744 2.2744 2.2744 2.3091 2.3091 2.3091 2.3091 2.4608 2.4608 2.4608 2.4608 2.5564 2.5564 2.5564 2.5564 3.8762 3.8762 3.8762 3.8762 4.1623 4.1623 4.1623 4.1623 4.4399 4.4399 4.4400 4.4400 4.5677 4.5677 4.5677 4.5677 5.5279 5.5279 5.5279 5.5279 7.4296 7.4296 7.4296 7.4296 7.6887 7.6887 7.6887 7.6887 8.9671 8.9671 8.9671 8.9671 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 0.9957 0.9957 0.9957 0.9957 0.0190 0.0190 0.0190 0.0190 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.2627 ( 9148 PWs) bands (ev): -57.6111 -57.6111 -57.6111 -57.6111 -33.6352 -33.6352 -33.6352 -33.6352 -31.2477 -31.2477 -31.2477 -31.2477 -31.1944 -31.1944 -31.1944 -31.1944 -13.4889 -13.4889 -13.4889 -13.4889 -13.4457 -13.4457 -13.4457 -13.4457 -13.0561 -13.0561 -13.0561 -13.0561 -12.9642 -12.9642 -12.9642 -12.9642 -9.7794 -9.7794 -9.7794 -9.7794 -2.0397 -2.0397 -2.0397 -2.0397 -1.4402 -1.4402 -1.4402 -1.4402 -0.8962 -0.8962 -0.8962 -0.8962 -0.7561 -0.7561 -0.7561 -0.7561 -0.0926 -0.0926 -0.0926 -0.0926 0.3009 0.3009 0.3009 0.3009 0.4269 0.4269 0.4269 0.4269 0.6627 0.6627 0.6627 0.6627 0.8520 0.8520 0.8521 0.8521 2.1365 2.1365 2.1365 2.1365 2.2313 2.2313 2.2313 2.2313 2.2468 2.2468 2.2468 2.2468 2.2825 2.2825 2.2825 2.2825 2.4854 2.4854 2.4854 2.4854 2.6806 2.6806 2.6806 2.6806 3.9675 3.9675 3.9675 3.9675 4.2302 4.2302 4.2302 4.2302 4.3821 4.3821 4.3821 4.3821 4.9329 4.9329 4.9329 4.9329 5.5262 5.5262 5.5262 5.5262 7.4454 7.4454 7.4454 7.4454 7.7464 7.7464 7.7464 7.7464 9.0085 9.0085 9.0085 9.0085 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 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.5255 ( 9144 PWs) bands (ev): -57.6111 -57.6111 -57.6111 -57.6111 -33.6353 -33.6353 -33.6353 -33.6353 -31.2479 -31.2479 -31.2479 -31.2479 -31.1943 -31.1943 -31.1943 -31.1943 -13.4634 -13.4634 -13.4634 -13.4634 -13.4420 -13.4420 -13.4420 -13.4420 -13.0728 -13.0728 -13.0728 -13.0728 -12.9690 -12.9690 -12.9690 -12.9690 -9.7617 -9.7617 -9.7617 -9.7617 -2.1113 -2.1113 -2.1113 -2.1113 -1.4270 -1.4270 -1.4270 -1.4270 -0.9310 -0.9310 -0.9310 -0.9310 -0.7931 -0.7931 -0.7931 -0.7931 0.0069 0.0069 0.0069 0.0069 0.2179 0.2179 0.2179 0.2179 0.3567 0.3567 0.3567 0.3567 0.5701 0.5701 0.5701 0.5701 0.6629 0.6629 0.6629 0.6629 1.9888 1.9888 1.9888 1.9888 2.2005 2.2005 2.2005 2.2005 2.2231 2.2231 2.2231 2.2231 2.3691 2.3691 2.3691 2.3691 2.5155 2.5155 2.5155 2.5155 2.8931 2.8931 2.8931 2.8931 4.0974 4.0974 4.0974 4.0974 4.2337 4.2337 4.2337 4.2337 4.3074 4.3074 4.3074 4.3074 5.5227 5.5227 5.5227 5.5227 5.5443 5.5443 5.5443 5.5443 7.4675 7.4675 7.4675 7.4675 7.8352 7.8352 7.8352 7.8352 9.1302 9.1302 9.1302 9.1302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2500 0.2627 ( 9154 PWs) bands (ev): -57.6112 -57.6112 -57.6111 -57.6111 -33.6354 -33.6354 -33.6350 -33.6350 -31.2477 -31.2477 -31.2477 -31.2477 -31.1950 -31.1950 -31.1937 -31.1937 -13.7763 -13.7763 -13.4650 -13.4650 -13.3374 -13.3374 -13.1808 -13.1808 -13.1155 -13.1155 -13.0805 -13.0805 -13.0296 -13.0296 -12.9237 -12.9237 -9.7785 -9.7785 -9.7651 -9.7651 -1.7609 -1.7609 -1.6486 -1.6486 -1.4123 -1.4123 -1.2079 -1.2079 -1.1897 -1.1897 -1.1275 -1.1275 -0.7835 -0.7835 -0.7578 -0.7578 -0.6001 -0.6001 -0.2527 -0.2527 0.0844 0.0844 0.1954 0.1954 0.2090 0.2090 0.7006 0.7006 0.9426 0.9426 1.0522 1.0522 1.1745 1.1745 1.2005 1.2005 1.3442 1.3442 1.5324 1.5324 1.5591 1.5591 1.7496 1.7496 1.8754 1.8754 2.1902 2.1902 2.3184 2.3184 2.5848 2.5848 2.7055 2.7055 2.7574 2.7574 2.9089 2.9089 2.9501 2.9501 3.9091 3.9091 4.2910 4.2910 4.3444 4.3444 4.4647 4.4647 4.5665 4.5665 4.6129 4.6129 4.8113 4.8113 4.9645 4.9645 5.7313 5.7313 5.9385 5.9385 7.2772 7.2772 7.5389 7.5389 7.7379 7.7379 7.8167 7.8167 9.0839 9.0839 9.3191 9.3191 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 0.9741 0.9741 0.0208 0.0208 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2500 0.5255 ( 9172 PWs) bands (ev): -57.6114 -57.6114 -57.6111 -57.6111 -33.6356 -33.6356 -33.6350 -33.6350 -31.2480 -31.2480 -31.2479 -31.2479 -31.1950 -31.1950 -31.1936 -31.1936 -13.7441 -13.7441 -13.4571 -13.4571 -13.3334 -13.3334 -13.1841 -13.1841 -13.1171 -13.1171 -13.0839 -13.0839 -13.0330 -13.0330 -12.9393 -12.9393 -9.7657 -9.7657 -9.7544 -9.7544 -1.7842 -1.7842 -1.7001 -1.7001 -1.3572 -1.3572 -1.1911 -1.1911 -1.1587 -1.1587 -1.1352 -1.1352 -0.7231 -0.7231 -0.7100 -0.7100 -0.5776 -0.5776 -0.1312 -0.1312 -0.0489 -0.0489 0.1701 0.1701 0.1989 0.1989 0.3973 0.3973 0.7806 0.7806 0.8261 0.8261 0.8662 0.8662 0.9531 0.9531 1.1646 1.1646 1.4030 1.4030 1.4996 1.4996 1.5311 1.5311 1.8141 1.8141 2.2609 2.2609 2.4313 2.4313 2.8500 2.8500 2.9151 2.9151 2.9367 2.9367 3.0213 3.0213 3.1080 3.1080 3.9098 3.9098 4.3254 4.3254 4.3355 4.3355 4.4167 4.4167 4.5478 4.5478 4.6273 4.6273 5.4786 5.4786 5.6389 5.6389 5.7503 5.7503 5.9272 5.9272 7.3125 7.3125 7.5914 7.5914 7.7698 7.7698 7.8960 7.8960 9.2297 9.2297 9.4148 9.4151 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 0.9992 0.9992 0.0773 0.0773 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2500 0.0000 ( 9158 PWs) bands (ev): -57.6112 -57.6112 -57.6111 -57.6111 -33.6353 -33.6353 -33.6350 -33.6350 -31.2476 -31.2476 -31.2476 -31.2476 -31.1948 -31.1948 -31.1939 -31.1939 -13.7407 -13.7407 -13.4461 -13.4461 -13.4169 -13.4169 -13.2245 -13.2245 -13.1073 -13.1073 -13.0348 -13.0348 -13.0235 -13.0235 -12.9253 -12.9253 -9.7874 -9.7874 -9.7780 -9.7780 -1.8495 -1.8495 -1.7792 -1.7792 -1.4810 -1.4810 -1.3324 -1.3324 -1.0290 -1.0290 -0.9848 -0.9848 -0.8279 -0.8279 -0.7129 -0.7129 -0.5828 -0.5828 -0.0441 -0.0441 0.0169 0.0169 0.2682 0.2682 0.4118 0.4118 0.7923 0.7923 0.9164 0.9164 1.0081 1.0081 1.1016 1.1016 1.1910 1.1910 1.7326 1.7326 1.8747 1.8747 1.9790 1.9790 2.0211 2.0211 2.0419 2.0419 2.1060 2.1060 2.3037 2.3037 2.3327 2.3327 2.4916 2.4916 2.5634 2.5634 2.7047 2.7047 2.8901 2.8901 3.9924 3.9924 4.1218 4.1218 4.2363 4.2363 4.2665 4.2665 4.4358 4.4358 4.4941 4.4941 4.5505 4.5505 4.6291 4.6291 5.6462 5.6462 5.8193 5.8193 7.3615 7.3615 7.4844 7.4844 7.6019 7.6019 7.7659 7.7659 9.0587 9.0587 9.1714 9.1714 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 0.9968 0.9968 0.8123 0.8123 0.0642 0.0642 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2500 0.2627 ( 9147 PWs) bands (ev): -57.6112 -57.6112 -57.6111 -57.6111 -33.6354 -33.6354 -33.6350 -33.6350 -31.2478 -31.2478 -31.2477 -31.2477 -31.1948 -31.1948 -31.1938 -31.1938 -13.7238 -13.7238 -13.4335 -13.4335 -13.4179 -13.4179 -13.2244 -13.2244 -13.1123 -13.1123 -13.0376 -13.0376 -13.0267 -13.0267 -12.9330 -12.9330 -9.7791 -9.7791 -9.7695 -9.7695 -1.8778 -1.8778 -1.8086 -1.8086 -1.4626 -1.4626 -1.3301 -1.3301 -1.0396 -1.0396 -0.9471 -0.9471 -0.8099 -0.8099 -0.7324 -0.7324 -0.5128 -0.5128 -0.0267 -0.0267 0.0550 0.0550 0.2482 0.2482 0.2634 0.2634 0.5734 0.5734 0.8104 0.8104 0.8656 0.8656 0.9851 0.9851 1.1807 1.1807 1.5888 1.5888 1.6987 1.6987 1.7533 1.7533 1.8912 1.8912 1.9709 1.9709 2.3060 2.3060 2.3231 2.3231 2.5701 2.5701 2.6478 2.6478 2.6777 2.6777 2.8058 2.8058 2.8882 2.8882 3.9997 3.9997 4.1756 4.1756 4.2760 4.2760 4.4159 4.4159 4.4454 4.4454 4.5067 4.5067 4.8864 4.8864 4.9687 4.9687 5.6488 5.6488 5.8065 5.8065 7.4024 7.4024 7.5191 7.5191 7.6205 7.6205 7.8213 7.8213 9.0901 9.0901 9.1891 9.1891 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 0.9993 0.9993 0.9936 0.9936 0.6324 0.6324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2627 ( 9147 PWs) bands (ev): -57.6112 -57.6112 -57.6111 -57.6111 -33.6354 -33.6354 -33.6350 -33.6350 -31.2478 -31.2478 -31.2477 -31.2477 -31.1948 -31.1948 -31.1938 -31.1938 -13.7238 -13.7238 -13.4335 -13.4335 -13.4179 -13.4179 -13.2244 -13.2244 -13.1123 -13.1123 -13.0376 -13.0376 -13.0267 -13.0267 -12.9330 -12.9330 -9.7791 -9.7791 -9.7695 -9.7695 -1.8778 -1.8778 -1.8086 -1.8086 -1.4626 -1.4626 -1.3301 -1.3301 -1.0396 -1.0396 -0.9471 -0.9471 -0.8099 -0.8099 -0.7324 -0.7324 -0.5128 -0.5128 -0.0267 -0.0267 0.0550 0.0550 0.2482 0.2482 0.2634 0.2634 0.5734 0.5734 0.8104 0.8104 0.8656 0.8656 0.9851 0.9851 1.1807 1.1807 1.5888 1.5888 1.6987 1.6987 1.7533 1.7533 1.8912 1.8912 1.9709 1.9709 2.3060 2.3060 2.3231 2.3231 2.5701 2.5701 2.6478 2.6478 2.6777 2.6777 2.8058 2.8058 2.8882 2.8882 3.9997 3.9997 4.1756 4.1756 4.2760 4.2760 4.4159 4.4159 4.4454 4.4454 4.5067 4.5067 4.8864 4.8864 4.9688 4.9688 5.6488 5.6488 5.8065 5.8065 7.4024 7.4024 7.5191 7.5191 7.6205 7.6205 7.8213 7.8213 9.0901 9.0901 9.1891 9.1891 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 0.9993 0.9993 0.9936 0.9936 0.6324 0.6324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2500 0.5255 ( 9167 PWs) bands (ev): -57.6113 -57.6113 -57.6111 -57.6111 -33.6355 -33.6355 -33.6351 -33.6351 -31.2480 -31.2480 -31.2479 -31.2479 -31.1948 -31.1948 -31.1938 -31.1938 -13.6943 -13.6943 -13.4268 -13.4268 -13.4055 -13.4055 -13.2243 -13.2243 -13.1214 -13.1214 -13.0453 -13.0453 -13.0294 -13.0294 -12.9458 -12.9458 -9.7646 -9.7646 -9.7565 -9.7565 -1.9194 -1.9194 -1.8649 -1.8649 -1.4307 -1.4307 -1.3283 -1.3283 -1.0242 -1.0242 -0.9205 -0.9205 -0.8228 -0.8228 -0.7218 -0.7218 -0.4079 -0.4079 0.0210 0.0210 0.0624 0.0624 0.1490 0.1490 0.2319 0.2319 0.3640 0.3640 0.5147 0.5147 0.6148 0.6148 0.8945 0.8945 1.0814 1.0814 1.4619 1.4619 1.5026 1.5026 1.5719 1.5719 1.6675 1.6675 1.9927 1.9927 2.3251 2.3251 2.3983 2.3983 2.8077 2.8077 2.8344 2.8344 2.8638 2.8638 2.9144 2.9144 3.0603 3.0603 3.9781 3.9781 4.2387 4.2387 4.3032 4.3032 4.3635 4.3635 4.4190 4.4190 4.5469 4.5469 5.5247 5.5247 5.6217 5.6217 5.6533 5.6533 5.7893 5.7893 7.4462 7.4462 7.5814 7.5814 7.6474 7.6474 7.9016 7.9016 9.1723 9.1723 9.2974 9.2974 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 0.9991 0.9991 0.0818 0.0818 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.5255 ( 9167 PWs) bands (ev): -57.6113 -57.6113 -57.6111 -57.6111 -33.6355 -33.6355 -33.6351 -33.6351 -31.2480 -31.2480 -31.2479 -31.2479 -31.1948 -31.1948 -31.1938 -31.1938 -13.6943 -13.6943 -13.4268 -13.4268 -13.4055 -13.4055 -13.2243 -13.2243 -13.1214 -13.1214 -13.0453 -13.0453 -13.0294 -13.0294 -12.9458 -12.9458 -9.7646 -9.7646 -9.7565 -9.7565 -1.9194 -1.9194 -1.8649 -1.8649 -1.4307 -1.4307 -1.3283 -1.3283 -1.0242 -1.0242 -0.9205 -0.9205 -0.8228 -0.8228 -0.7218 -0.7218 -0.4079 -0.4079 0.0210 0.0210 0.0624 0.0624 0.1490 0.1490 0.2319 0.2319 0.3640 0.3640 0.5147 0.5147 0.6148 0.6148 0.8945 0.8945 1.0814 1.0814 1.4619 1.4619 1.5026 1.5026 1.5719 1.5719 1.6675 1.6675 1.9927 1.9927 2.3251 2.3251 2.3983 2.3983 2.8077 2.8077 2.8344 2.8344 2.8638 2.8638 2.9144 2.9144 3.0603 3.0603 3.9781 3.9781 4.2387 4.2387 4.3032 4.3032 4.3635 4.3635 4.4190 4.4190 4.5469 4.5469 5.5247 5.5247 5.6217 5.6217 5.6533 5.6533 5.7893 5.7893 7.4462 7.4462 7.5814 7.5814 7.6474 7.6474 7.9016 7.9016 9.1723 9.1723 9.2973 9.2974 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 0.9991 0.9991 0.0818 0.0818 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5000 0.2627 ( 9154 PWs) bands (ev): -57.6112 -57.6112 -57.6112 -57.6112 -33.6352 -33.6352 -33.6352 -33.6352 -31.2477 -31.2477 -31.2477 -31.2477 -31.1944 -31.1944 -31.1944 -31.1944 -13.5910 -13.5910 -13.5851 -13.5851 -13.3396 -13.3396 -13.3138 -13.3138 -13.1061 -13.1061 -13.0307 -13.0307 -12.9927 -12.9927 -12.9506 -12.9506 -9.7769 -9.7769 -9.7767 -9.7767 -1.9523 -1.9523 -1.9450 -1.9450 -1.4249 -1.4249 -1.4194 -1.4194 -0.9494 -0.9494 -0.9469 -0.9469 -0.7695 -0.7695 -0.7596 -0.7596 -0.1991 -0.1991 -0.1968 -0.1968 0.2267 0.2267 0.2282 0.2282 0.4111 0.4111 0.4119 0.4119 0.7557 0.7557 0.7821 0.7821 0.9892 0.9892 1.0110 1.0110 1.7498 1.7498 1.7591 1.7591 2.0140 2.0140 2.0218 2.0218 2.3056 2.3056 2.3078 2.3078 2.3501 2.3501 2.3505 2.3505 2.6235 2.6235 2.6319 2.6319 2.7326 2.7326 2.7331 2.7331 4.0598 4.0598 4.0600 4.0600 4.2447 4.2447 4.2467 4.2467 4.4457 4.4457 4.4631 4.4631 4.9101 4.9101 4.9267 4.9267 5.6293 5.6293 5.6315 5.6315 7.4905 7.4905 7.5035 7.5035 7.6584 7.6584 7.6765 7.6765 9.1433 9.1433 9.1707 9.1707 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 0.9934 0.9934 0.9769 0.9769 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5000 0.5255 ( 9170 PWs) bands (ev): -57.6112 -57.6112 -57.6112 -57.6112 -33.6353 -33.6353 -33.6353 -33.6353 -31.2480 -31.2480 -31.2480 -31.2480 -31.1943 -31.1943 -31.1943 -31.1943 -13.5696 -13.5696 -13.5624 -13.5624 -13.3352 -13.3352 -13.3090 -13.3090 -13.1181 -13.1181 -13.0405 -13.0405 -13.0008 -13.0008 -12.9581 -12.9581 -9.7611 -9.7611 -9.7610 -9.7610 -2.0136 -2.0136 -2.0068 -2.0068 -1.4072 -1.4072 -1.4016 -1.4016 -0.9650 -0.9650 -0.9648 -0.9648 -0.7597 -0.7597 -0.7550 -0.7550 -0.1233 -0.1233 -0.1228 -0.1228 0.1899 0.1899 0.1919 0.1919 0.2342 0.2342 0.2351 0.2351 0.5704 0.5704 0.6044 0.6044 0.9034 0.9034 0.9361 0.9361 1.5713 1.5713 1.5790 1.5790 1.9177 1.9177 1.9276 1.9276 2.3105 2.3105 2.3205 2.3205 2.4439 2.4439 2.4526 2.4526 2.6785 2.6785 2.6979 2.6979 2.9540 2.9540 2.9602 2.9602 4.1160 4.1160 4.1330 4.1330 4.2036 4.2036 4.2275 4.2275 4.4512 4.4512 4.4611 4.4611 5.5078 5.5078 5.5087 5.5087 5.6649 5.6649 5.6703 5.6703 7.5166 7.5166 7.5308 7.5308 7.7460 7.7460 7.7601 7.7601 9.2557 9.2557 9.2786 9.2786 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 0.9903 0.9903 0.9800 0.9800 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.5140 ev ! total energy = -730.32682818 Ry Harris-Foulkes estimate = -730.32682818 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -366.64355787 Ry hartree contribution = 234.98690699 Ry xc contribution = -180.67726662 Ry ewald contribution = -417.99213861 Ry smearing contrib. (-TS) = -0.00077207 Ry convergence has been achieved in 17 iterations Writing output data file FeMoClO4.save init_run : 6.10s CPU 6.36s WALL ( 1 calls) electrons : 268.16s CPU 270.87s WALL ( 1 calls) Called by init_run: wfcinit : 4.99s CPU 5.08s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 232.65s CPU 234.96s WALL ( 17 calls) sum_band : 33.05s CPU 33.42s WALL ( 17 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.10s CPU 0.10s WALL ( 18 calls) newd : 2.29s CPU 2.33s WALL ( 18 calls) mix_rho : 0.08s CPU 0.09s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.37s WALL ( 945 calls) cegterg : 227.82s CPU 229.91s WALL ( 459 calls) Called by sum_band: sum_band:bec : 3.75s CPU 3.77s WALL ( 459 calls) addusdens : 1.57s CPU 1.59s WALL ( 17 calls) Called by *egterg: h_psi : 135.99s CPU 137.93s WALL ( 2084 calls) s_psi : 9.47s CPU 9.44s WALL ( 2084 calls) g_psi : 0.12s CPU 0.14s WALL ( 1598 calls) cdiaghg : 66.00s CPU 66.18s WALL ( 2057 calls) cegterg:over : 8.26s CPU 8.29s WALL ( 1598 calls) cegterg:upda : 5.12s CPU 5.20s WALL ( 1598 calls) cegterg:last : 2.02s CPU 2.04s WALL ( 459 calls) cdiaghg:chol : 2.51s CPU 2.66s WALL ( 2057 calls) cdiaghg:inve : 2.07s CPU 2.00s WALL ( 2057 calls) cdiaghg:para : 4.75s CPU 4.58s WALL ( 4114 calls) Called by h_psi: h_psi:vloc : 115.58s CPU 117.29s WALL ( 2084 calls) h_psi:vnl : 20.20s CPU 20.41s WALL ( 2084 calls) add_vuspsi : 10.36s CPU 10.52s WALL ( 2084 calls) General routines calbec : 13.73s CPU 13.79s WALL ( 2543 calls) fft : 0.28s CPU 0.29s WALL ( 542 calls) ffts : 0.07s CPU 0.05s WALL ( 140 calls) fftw : 134.04s CPU 135.91s WALL ( 707740 calls) interpolate : 0.13s CPU 0.13s WALL ( 140 calls) Parallel routines fft_scatter : 91.57s CPU 93.09s WALL ( 708422 calls) PWSCF : 4m46.21s CPU 4m52.98s WALL This run was terminated on: 9:48:59 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=