Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:32:15 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 83 83 23 3363 3363 481 Max 85 85 24 3366 3366 485 Sum 6035 6035 1657 242245 242245 34827 bravais-lattice index = 14 lattice parameter (alat) = 19.3726 a.u. unit-cell volume = 2507.5253 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 19.372597 celldm(2)= 1.000000 celldm(3)= 0.545674 celldm(4)= 0.001480 celldm(5)= 0.001480 celldm(6)= 0.774931 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.774931 0.632046 0.000000 ) a(3) = ( 0.000807 0.000288 0.545674 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.226066 -0.000834 ) b(2) = ( 0.000000 1.582163 -0.000834 ) b(3) = ( 0.000000 0.000000 1.832598 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Sb 5.00 121.76000 Sb( 1.00) Cs 9.00 132.90550 Cs( 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= 42 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 0.3665195), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.7330390), wk = 0.0250000 k( 4) = ( 0.0000000 0.3955407 -0.0002084), wk = 0.0250000 k( 5) = ( 0.0000000 0.3955407 0.3663111), wk = 0.0250000 k( 6) = ( 0.0000000 0.3955407 0.7328306), wk = 0.0250000 k( 7) = ( 0.0000000 0.3955407 -0.7332474), wk = 0.0250000 k( 8) = ( 0.0000000 0.3955407 -0.3667279), wk = 0.0250000 k( 9) = ( 0.0000000 -0.7910814 0.0004169), wk = 0.0125000 k( 10) = ( 0.0000000 -0.7910814 0.3669364), wk = 0.0250000 k( 11) = ( 0.0000000 -0.7910814 0.7334559), wk = 0.0250000 k( 12) = ( 0.2500000 -0.3065166 -0.0002084), wk = 0.0250000 k( 13) = ( 0.2500000 -0.3065166 0.3663111), wk = 0.0250000 k( 14) = ( 0.2500000 -0.3065166 0.7328306), wk = 0.0250000 k( 15) = ( 0.2500000 -0.3065166 -0.7332474), wk = 0.0250000 k( 16) = ( 0.2500000 -0.3065166 -0.3667279), wk = 0.0250000 k( 17) = ( 0.2500000 0.0890241 -0.0004169), wk = 0.0250000 k( 18) = ( 0.2500000 0.0890241 0.3661026), wk = 0.0250000 k( 19) = ( 0.2500000 0.0890241 0.7326221), wk = 0.0250000 k( 20) = ( 0.2500000 0.0890241 -0.7334559), wk = 0.0250000 k( 21) = ( 0.2500000 0.0890241 -0.3669364), wk = 0.0250000 k( 22) = ( 0.2500000 -1.0975980 0.0002084), wk = 0.0250000 k( 23) = ( 0.2500000 -1.0975980 0.3667279), wk = 0.0250000 k( 24) = ( 0.2500000 -1.0975980 0.7332474), wk = 0.0250000 k( 25) = ( 0.2500000 -1.0975980 -0.7328306), wk = 0.0250000 k( 26) = ( 0.2500000 -1.0975980 -0.3663111), wk = 0.0250000 k( 27) = ( 0.2500000 -0.7020573 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.7020573 0.3665195), wk = 0.0250000 k( 29) = ( 0.2500000 -0.7020573 0.7330390), wk = 0.0250000 k( 30) = ( 0.2500000 -0.7020573 -0.7330390), wk = 0.0250000 k( 31) = ( 0.2500000 -0.7020573 -0.3665195), wk = 0.0250000 k( 32) = ( -0.5000000 0.6130332 0.0004169), wk = 0.0125000 k( 33) = ( -0.5000000 0.6130332 0.3669364), wk = 0.0250000 k( 34) = ( -0.5000000 0.6130332 0.7334559), wk = 0.0250000 k( 35) = ( -0.5000000 1.0085739 0.0002084), wk = 0.0250000 k( 36) = ( -0.5000000 1.0085739 0.3667279), wk = 0.0250000 k( 37) = ( -0.5000000 1.0085739 0.7332474), wk = 0.0250000 k( 38) = ( -0.5000000 1.0085739 -0.7328306), wk = 0.0250000 k( 39) = ( -0.5000000 1.0085739 -0.3663111), wk = 0.0250000 k( 40) = ( -0.5000000 -0.1780481 0.0008337), wk = 0.0125000 k( 41) = ( -0.5000000 -0.1780481 0.3673532), wk = 0.0250000 k( 42) = ( -0.5000000 -0.1780481 0.7338727), wk = 0.0250000 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 = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 12) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 -0.0000000 0.2000000), wk = 0.0250000 k( 14) = ( 0.2500000 -0.0000000 0.4000000), wk = 0.0250000 k( 15) = ( 0.2500000 -0.0000000 -0.4000000), wk = 0.0250000 k( 16) = ( 0.2500000 -0.0000000 -0.2000000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0250000 k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0250000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0250000 k( 30) = ( 0.2500000 -0.2500000 -0.4000000), wk = 0.0250000 k( 31) = ( 0.2500000 -0.2500000 -0.2000000), wk = 0.0250000 k( 32) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0125000 k( 33) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 34) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 35) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0250000 k( 38) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0250000 k( 39) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 42) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 242245 G-vectors FFT dimensions: ( 120, 120, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.16 Mb ( 864, 164) NL pseudopotentials 3.01 Mb ( 432, 456) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.03 Mb ( 3366) G-vector shells 0.02 Mb ( 3257) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.65 Mb ( 864, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 2.28 Mb ( 456, 2, 164) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 135.92129, renormalised to 136.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 21.8 secs per-process dynamical memory: 230.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 total cpu time spent up to now is 90.0 secs total energy = -840.30606367 Ry Harris-Foulkes estimate = -842.79104204 Ry estimated scf accuracy < 3.23263261 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-03, avg # of iterations = 2.7 total cpu time spent up to now is 164.0 secs total energy = -840.73632136 Ry Harris-Foulkes estimate = -843.02525100 Ry estimated scf accuracy < 4.98414868 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-03, avg # of iterations = 2.4 total cpu time spent up to now is 231.5 secs total energy = -841.80807261 Ry Harris-Foulkes estimate = -841.88175120 Ry estimated scf accuracy < 0.15962461 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-04, avg # of iterations = 4.2 negative rho (up, down): 1.300E-04 0.000E+00 total cpu time spent up to now is 306.4 secs total energy = -841.84189491 Ry Harris-Foulkes estimate = -841.85462444 Ry estimated scf accuracy < 0.03304660 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-05, avg # of iterations = 2.0 negative rho (up, down): 1.151E-03 0.000E+00 total cpu time spent up to now is 372.0 secs total energy = -841.84979091 Ry Harris-Foulkes estimate = -841.84959772 Ry estimated scf accuracy < 0.00185437 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-06, avg # of iterations = 4.7 negative rho (up, down): 4.440E-03 0.000E+00 total cpu time spent up to now is 456.7 secs total energy = -841.85200636 Ry Harris-Foulkes estimate = -841.85090883 Ry estimated scf accuracy < 0.00076160 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-07, avg # of iterations = 2.1 negative rho (up, down): 3.969E-03 0.000E+00 total cpu time spent up to now is 566.7 secs total energy = -841.85243917 Ry Harris-Foulkes estimate = -841.85263745 Ry estimated scf accuracy < 0.00067896 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-07, avg # of iterations = 1.0 total cpu time spent up to now is 624.3 secs total energy = -841.84089887 Ry Harris-Foulkes estimate = -841.85244532 Ry estimated scf accuracy < 0.00065951 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-07, avg # of iterations = 3.0 total cpu time spent up to now is 708.1 secs total energy = -841.84620907 Ry Harris-Foulkes estimate = -841.84773050 Ry estimated scf accuracy < 0.00018768 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-07, avg # of iterations = 3.0 total cpu time spent up to now is 820.1 secs total energy = -841.84659462 Ry Harris-Foulkes estimate = -841.84700707 Ry estimated scf accuracy < 0.00007256 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-08, avg # of iterations = 3.0 total cpu time spent up to now is 894.6 secs total energy = -841.84682607 Ry Harris-Foulkes estimate = -841.84684794 Ry estimated scf accuracy < 0.00004110 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-08, avg # of iterations = 2.0 total cpu time spent up to now is 962.5 secs total energy = -841.84696568 Ry Harris-Foulkes estimate = -841.84688311 Ry estimated scf accuracy < 0.00003642 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1029.8 secs total energy = -841.84622394 Ry Harris-Foulkes estimate = -841.84699259 Ry estimated scf accuracy < 0.00003965 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1115.0 secs total energy = -841.84508107 Ry Harris-Foulkes estimate = -841.84662535 Ry estimated scf accuracy < 0.00003539 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-08, avg # of iterations = 3.0 negative rho (up, down): 3.519E-04 0.000E+00 total cpu time spent up to now is 1207.4 secs total energy = -841.84592040 Ry Harris-Foulkes estimate = -841.84612568 Ry estimated scf accuracy < 0.00002086 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 3.0 negative rho (up, down): 2.856E-04 0.000E+00 total cpu time spent up to now is 1287.2 secs total energy = -841.84607980 Ry Harris-Foulkes estimate = -841.84606183 Ry estimated scf accuracy < 0.00001932 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-08, avg # of iterations = 2.0 negative rho (up, down): 3.235E-04 0.000E+00 total cpu time spent up to now is 1346.3 secs total energy = -841.84607972 Ry Harris-Foulkes estimate = -841.84608138 Ry estimated scf accuracy < 0.00001937 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-08, avg # of iterations = 1.1 negative rho (up, down): 7.257E-04 0.000E+00 total cpu time spent up to now is 1398.0 secs total energy = -841.84596854 Ry Harris-Foulkes estimate = -841.84608012 Ry estimated scf accuracy < 0.00001941 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-08, avg # of iterations = 2.1 negative rho (up, down): 5.656E-03 0.000E+00 total cpu time spent up to now is 1468.9 secs total energy = -841.84502093 Ry Harris-Foulkes estimate = -841.84599638 Ry estimated scf accuracy < 0.00001871 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-08, avg # of iterations = 3.0 negative rho (up, down): 2.193E-02 0.000E+00 total cpu time spent up to now is 1560.1 secs total energy = -841.84414053 Ry Harris-Foulkes estimate = -841.84563572 Ry estimated scf accuracy < 0.00001558 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 3.7 negative rho (up, down): 1.771E-02 0.000E+00 total cpu time spent up to now is 1658.6 secs total energy = -841.84523548 Ry Harris-Foulkes estimate = -841.84531303 Ry estimated scf accuracy < 0.00000817 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-09, avg # of iterations = 3.0 negative rho (up, down): 2.269E-02 0.000E+00 total cpu time spent up to now is 1742.9 secs total energy = -841.84523982 Ry Harris-Foulkes estimate = -841.84535773 Ry estimated scf accuracy < 0.00000922 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-09, avg # of iterations = 3.0 negative rho (up, down): 1.914E-02 0.000E+00 total cpu time spent up to now is 1825.9 secs total energy = -841.84531946 Ry Harris-Foulkes estimate = -841.84532053 Ry estimated scf accuracy < 0.00000649 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-09, avg # of iterations = 3.0 negative rho (up, down): 2.138E-02 0.000E+00 total cpu time spent up to now is 1906.2 secs total energy = -841.84529839 Ry Harris-Foulkes estimate = -841.84536377 Ry estimated scf accuracy < 0.00000809 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-09, avg # of iterations = 3.0 negative rho (up, down): 2.314E-02 0.000E+00 total cpu time spent up to now is 1985.1 secs total energy = -841.84490652 Ry Harris-Foulkes estimate = -841.84532598 Ry estimated scf accuracy < 0.00000772 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-09, avg # of iterations = 4.0 negative rho (up, down): 5.061E-02 0.000E+00 total cpu time spent up to now is 2082.8 secs total energy = -841.84406981 Ry Harris-Foulkes estimate = -841.84522324 Ry estimated scf accuracy < 0.00000340 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-09, avg # of iterations = 4.0 negative rho (up, down): 2.425E-02 0.000E+00 total cpu time spent up to now is 2187.0 secs total energy = -841.84411862 Ry Harris-Foulkes estimate = -841.84525617 Ry estimated scf accuracy < 0.00000747 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-09, avg # of iterations = 4.0 negative rho (up, down): 3.129E-02 0.000E+00 total cpu time spent up to now is 2291.0 secs total energy = -841.84507882 Ry Harris-Foulkes estimate = -841.84520651 Ry estimated scf accuracy < 0.00000204 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-09, avg # of iterations = 3.0 negative rho (up, down): 3.073E-02 0.000E+00 total cpu time spent up to now is 2378.7 secs total energy = -841.84517702 Ry Harris-Foulkes estimate = -841.84517688 Ry estimated scf accuracy < 0.00000030 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-10, avg # of iterations = 3.0 negative rho (up, down): 3.085E-02 0.000E+00 total cpu time spent up to now is 2451.7 secs total energy = -841.84517624 Ry Harris-Foulkes estimate = -841.84517771 Ry estimated scf accuracy < 0.00000035 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-10, avg # of iterations = 3.0 negative rho (up, down): 3.239E-02 0.000E+00 total cpu time spent up to now is 2532.0 secs total energy = -841.84516999 Ry Harris-Foulkes estimate = -841.84517704 Ry estimated scf accuracy < 0.00000033 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-10, avg # of iterations = 3.0 negative rho (up, down): 3.309E-02 0.000E+00 total cpu time spent up to now is 2614.9 secs total energy = -841.84517326 Ry Harris-Foulkes estimate = -841.84517468 Ry estimated scf accuracy < 0.00000015 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 3.0 negative rho (up, down): 3.300E-02 0.000E+00 total cpu time spent up to now is 2695.2 secs total energy = -841.84517412 Ry Harris-Foulkes estimate = -841.84517413 Ry estimated scf accuracy < 0.00000009 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.93E-11, avg # of iterations = 2.0 negative rho (up, down): 3.312E-02 0.000E+00 total cpu time spent up to now is 2759.2 secs total energy = -841.84517356 Ry Harris-Foulkes estimate = -841.84517414 Ry estimated scf accuracy < 0.00000010 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.93E-11, avg # of iterations = 3.0 negative rho (up, down): 3.336E-02 0.000E+00 total cpu time spent up to now is 2842.4 secs total energy = -841.84517302 Ry Harris-Foulkes estimate = -841.84517391 Ry estimated scf accuracy < 0.00000009 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-11, avg # of iterations = 3.0 negative rho (up, down): 3.407E-02 0.000E+00 total cpu time spent up to now is 2927.9 secs total energy = -841.84517268 Ry Harris-Foulkes estimate = -841.84517367 Ry estimated scf accuracy < 0.00000007 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-11, avg # of iterations = 3.0 negative rho (up, down): 3.428E-02 0.000E+00 total cpu time spent up to now is 3017.1 secs total energy = -841.84517243 Ry Harris-Foulkes estimate = -841.84517380 Ry estimated scf accuracy < 0.00000007 Ry iteration # 38 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-11, avg # of iterations = 3.0 negative rho (up, down): 3.412E-02 0.000E+00 total cpu time spent up to now is 3106.2 secs total energy = -841.84517279 Ry Harris-Foulkes estimate = -841.84517333 Ry estimated scf accuracy < 0.00000003 Ry iteration # 39 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-11, avg # of iterations = 3.3 negative rho (up, down): 3.410E-02 0.000E+00 total cpu time spent up to now is 3196.9 secs total energy = -841.84517319 Ry Harris-Foulkes estimate = -841.84517322 Ry estimated scf accuracy < 0.00000001 Ry iteration # 40 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-12, avg # of iterations = 3.0 negative rho (up, down): 3.414E-02 0.000E+00 total cpu time spent up to now is 3279.8 secs total energy = -841.84517322 Ry Harris-Foulkes estimate = -841.84517322 Ry estimated scf accuracy < 0.00000001 Ry iteration # 41 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-12, avg # of iterations = 3.0 negative rho (up, down): 3.412E-02 0.000E+00 total cpu time spent up to now is 3354.7 secs total energy = -841.84517322 Ry Harris-Foulkes estimate = -841.84517324 Ry estimated scf accuracy < 0.00000001 Ry iteration # 42 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-12, avg # of iterations = 2.1 negative rho (up, down): 3.408E-02 0.000E+00 total cpu time spent up to now is 3421.9 secs total energy = -841.84517321 Ry Harris-Foulkes estimate = -841.84517323 Ry estimated scf accuracy < 0.00000001 Ry iteration # 43 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-12, avg # of iterations = 3.0 negative rho (up, down): 3.408E-02 0.000E+00 total cpu time spent up to now is 3499.2 secs total energy = -841.84517322 Ry Harris-Foulkes estimate = -841.84517323 Ry estimated scf accuracy < 0.00000001 Ry iteration # 44 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-12, avg # of iterations = 2.8 negative rho (up, down): 3.401E-02 0.000E+00 total cpu time spent up to now is 3569.6 secs total energy = -841.84517324 Ry Harris-Foulkes estimate = -841.84517323 Ry estimated scf accuracy < 0.00000001 Ry iteration # 45 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-12, avg # of iterations = 3.0 negative rho (up, down): 3.411E-02 0.000E+00 total cpu time spent up to now is 3643.1 secs total energy = -841.84517324 Ry Harris-Foulkes estimate = -841.84517326 Ry estimated scf accuracy < 0.00000001 Ry iteration # 46 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-12, avg # of iterations = 3.0 negative rho (up, down): 3.413E-02 0.000E+00 total cpu time spent up to now is 3718.2 secs total energy = -841.84517326 Ry Harris-Foulkes estimate = -841.84517326 Ry estimated scf accuracy < 0.00000001 Ry iteration # 47 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-12, avg # of iterations = 2.0 negative rho (up, down): 3.419E-02 0.000E+00 total cpu time spent up to now is 3777.8 secs total energy = -841.84517310 Ry Harris-Foulkes estimate = -841.84517326 Ry estimated scf accuracy < 0.00000001 Ry iteration # 48 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-12, avg # of iterations = 3.0 negative rho (up, down): 3.418E-02 0.000E+00 total cpu time spent up to now is 3865.7 secs total energy = -841.84517323 Ry Harris-Foulkes estimate = -841.84517322 Ry estimated scf accuracy < 0.00000001 Ry iteration # 49 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-12, avg # of iterations = 3.0 negative rho (up, down): 3.419E-02 0.000E+00 total cpu time spent up to now is 3939.0 secs total energy = -841.84517321 Ry Harris-Foulkes estimate = -841.84517324 Ry estimated scf accuracy < 0.00000001 Ry iteration # 50 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-12, avg # of iterations = 3.0 negative rho (up, down): 3.421E-02 0.000E+00 total cpu time spent up to now is 4017.5 secs total energy = -841.84517315 Ry Harris-Foulkes estimate = -841.84517323 Ry estimated scf accuracy < 0.00000001 Ry iteration # 51 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-12, avg # of iterations = 3.0 negative rho (up, down): 3.424E-02 0.000E+00 total cpu time spent up to now is 4102.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 30251 PWs) bands (ev): -20.2392 -20.2392 -20.1419 -20.1419 -19.9755 -19.9755 -19.8922 -19.8922 -19.5445 -19.5445 -19.5087 -19.5087 -19.3884 -19.3884 -19.3580 -19.3580 -19.0890 -19.0890 -19.0232 -19.0232 -19.0144 -19.0144 -18.9259 -18.9259 -18.8096 -18.8096 -18.7382 -18.7382 -15.0084 -15.0084 -14.9581 -14.9581 -6.0863 -6.0863 -5.8355 -5.8355 -5.3724 -5.3724 -4.9009 -4.9009 -4.0723 -4.0723 -3.7417 -3.7417 -3.0682 -3.0682 -2.8754 -2.8754 -2.8306 -2.8306 -2.6855 -2.6855 -2.5138 -2.5138 -2.4633 -2.4633 -2.2718 -2.2718 -2.2485 -2.2485 -2.1000 -2.1000 -1.8129 -1.8129 -1.7129 -1.7129 -1.6767 -1.6767 -1.6401 -1.6401 -1.6327 -1.6327 -1.4794 -1.4794 -1.1507 -1.1507 -1.0651 -1.0651 -0.9929 -0.9929 -0.9786 -0.9786 -0.9316 -0.9316 -0.6453 -0.6453 -0.6049 -0.6049 -0.5755 -0.5755 -0.5469 -0.5469 -0.4924 -0.4924 -0.3498 -0.3498 -0.3134 -0.3134 -0.2496 -0.2496 -0.1986 -0.1986 -0.0547 -0.0547 0.0155 0.0155 0.0213 0.0213 0.0289 0.0289 0.1531 0.1531 0.1835 0.1835 0.2899 0.2899 0.3788 0.3788 0.4342 0.4342 0.4516 0.4516 0.4651 0.4651 0.5719 0.5719 0.6578 0.6578 0.8789 0.8789 1.9650 1.9650 1.9743 1.9743 2.3623 2.3623 6.7709 6.7709 7.4895 7.4895 7.7846 7.7846 8.0270 8.0270 8.6234 8.6234 8.6313 8.6313 8.7276 8.7276 9.1900 9.1900 9.3246 9.3246 9.5100 9.5100 9.6082 9.6082 9.8972 9.8972 9.9660 9.9660 10.3211 10.3211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3665 ( 30310 PWs) bands (ev): -20.2147 -20.2147 -20.1187 -20.1187 -20.0015 -20.0015 -19.9166 -19.9166 -19.5299 -19.5299 -19.4946 -19.4946 -19.4036 -19.4036 -19.3727 -19.3727 -19.0822 -19.0822 -19.0366 -19.0366 -18.9957 -18.9957 -18.9319 -18.9319 -18.8042 -18.8042 -18.7468 -18.7468 -15.0072 -15.0072 -14.9665 -14.9665 -6.0435 -6.0435 -5.7587 -5.7587 -5.4681 -5.4681 -5.0168 -5.0168 -4.0326 -4.0326 -3.7674 -3.7674 -3.0056 -3.0056 -2.8429 -2.8429 -2.7396 -2.7396 -2.6391 -2.6391 -2.5508 -2.5508 -2.4379 -2.4379 -2.3739 -2.3739 -2.2660 -2.2660 -1.9653 -1.9653 -1.8761 -1.8761 -1.7256 -1.7256 -1.6654 -1.6654 -1.6294 -1.6294 -1.5796 -1.5796 -1.5334 -1.5334 -1.1980 -1.1980 -1.0872 -1.0872 -1.0147 -1.0147 -0.9047 -0.9047 -0.8125 -0.8125 -0.7056 -0.7056 -0.7006 -0.7006 -0.5690 -0.5690 -0.4859 -0.4859 -0.4396 -0.4396 -0.3541 -0.3541 -0.3283 -0.3283 -0.2157 -0.2157 -0.2059 -0.2059 -0.0845 -0.0845 -0.0754 -0.0754 -0.0368 -0.0368 -0.0059 -0.0059 0.1126 0.1126 0.2196 0.2196 0.2270 0.2270 0.3629 0.3629 0.4034 0.4034 0.4173 0.4173 0.4717 0.4717 0.5869 0.5869 0.6454 0.6454 1.1340 1.1340 1.9775 1.9775 1.9951 1.9951 2.2765 2.2765 6.9313 6.9313 7.5690 7.5690 7.9458 7.9458 8.0739 8.0739 8.3777 8.3777 8.4769 8.4769 8.6291 8.6291 8.7986 8.7986 9.2605 9.2605 9.5609 9.5609 9.7269 9.7269 9.8448 9.8448 10.1787 10.1787 10.2023 10.2023 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7330 ( 30317 PWs) bands (ev): -20.1501 -20.1501 -20.0687 -20.0687 -20.0573 -20.0573 -19.9801 -19.9801 -19.4914 -19.4914 -19.4574 -19.4574 -19.4431 -19.4431 -19.4108 -19.4108 -19.0665 -19.0665 -19.0506 -19.0506 -18.9709 -18.9709 -18.9482 -18.9482 -18.7892 -18.7892 -18.7674 -18.7674 -15.0004 -15.0004 -14.9849 -14.9849 -5.9058 -5.9058 -5.6877 -5.6877 -5.5551 -5.5551 -5.2794 -5.2794 -3.9408 -3.9408 -3.8412 -3.8412 -2.8667 -2.8667 -2.7701 -2.7701 -2.6691 -2.6691 -2.6312 -2.6312 -2.4833 -2.4833 -2.3959 -2.3959 -2.3240 -2.3240 -2.2409 -2.2409 -2.0768 -2.0768 -1.9961 -1.9961 -1.7714 -1.7714 -1.7400 -1.7400 -1.5965 -1.5965 -1.5570 -1.5570 -1.4296 -1.4296 -1.2990 -1.2990 -1.0386 -1.0386 -0.9814 -0.9814 -0.8105 -0.8105 -0.7715 -0.7715 -0.7447 -0.7447 -0.6419 -0.6419 -0.6237 -0.6237 -0.4934 -0.4934 -0.4491 -0.4491 -0.4273 -0.4273 -0.2986 -0.2986 -0.2322 -0.2322 -0.2031 -0.2031 -0.1924 -0.1924 -0.1171 -0.1171 -0.0639 -0.0639 0.0280 0.0280 0.0418 0.0418 0.1613 0.1613 0.1725 0.1725 0.3353 0.3353 0.3705 0.3705 0.4485 0.4485 0.4744 0.4744 0.6086 0.6086 0.6255 0.6255 1.5775 1.5775 1.9486 1.9486 2.0306 2.0306 2.0662 2.0662 7.3333 7.3333 7.7340 7.7340 7.8197 7.8197 7.9419 7.9419 8.2629 8.2629 8.4268 8.4268 8.5341 8.5341 8.6194 8.6194 9.0134 9.0134 9.1082 9.1082 9.9567 9.9567 10.0421 10.0421 10.6125 10.6125 10.6430 10.6430 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3955-0.0002 ( 30313 PWs) bands (ev): -20.2174 -20.2174 -20.1255 -20.1255 -20.0092 -20.0092 -19.9244 -19.9244 -19.5153 -19.5153 -19.4787 -19.4787 -19.4074 -19.4074 -19.3746 -19.3746 -19.0777 -19.0777 -19.0339 -19.0339 -18.9963 -18.9963 -18.9380 -18.9380 -18.8185 -18.8185 -18.7322 -18.7322 -15.0010 -15.0010 -14.9654 -14.9654 -6.0062 -6.0062 -5.7330 -5.7330 -5.4975 -5.4975 -5.0920 -5.0920 -4.0092 -4.0092 -3.7837 -3.7837 -2.9841 -2.9841 -2.7872 -2.7872 -2.6987 -2.6987 -2.6604 -2.6604 -2.5773 -2.5773 -2.4444 -2.4444 -2.3234 -2.3234 -2.1575 -2.1575 -2.0431 -2.0431 -1.8813 -1.8813 -1.8312 -1.8312 -1.7195 -1.7195 -1.6608 -1.6608 -1.5654 -1.5654 -1.4116 -1.4116 -1.3086 -1.3086 -1.1364 -1.1364 -1.0071 -1.0071 -0.9679 -0.9679 -0.8246 -0.8246 -0.7363 -0.7363 -0.6783 -0.6783 -0.5235 -0.5235 -0.5016 -0.5016 -0.4899 -0.4899 -0.3336 -0.3336 -0.3210 -0.3210 -0.2734 -0.2734 -0.2445 -0.2445 -0.0352 -0.0352 0.0069 0.0069 0.0391 0.0391 0.0626 0.0626 0.1374 0.1374 0.2145 0.2145 0.2506 0.2506 0.3076 0.3076 0.3831 0.3831 0.4357 0.4357 0.5033 0.5033 0.5418 0.5418 0.6973 0.6973 1.1121 1.1121 1.8962 1.8962 1.9997 1.9997 2.2908 2.2908 6.9171 6.9171 7.4956 7.4956 7.8134 7.8134 8.0085 8.0085 8.4478 8.4478 8.5198 8.5198 8.8481 8.8481 9.1102 9.1102 9.3047 9.3047 9.4482 9.4482 9.7619 9.7619 10.0530 10.0530 10.1515 10.1515 10.3348 10.3348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3955 0.3663 ( 30326 PWs) bands (ev): -20.1949 -20.1949 -20.1055 -20.1055 -20.0269 -20.0269 -19.9391 -19.9391 -19.5092 -19.5092 -19.4741 -19.4741 -19.4208 -19.4208 -19.3884 -19.3884 -19.0680 -19.0680 -19.0462 -19.0462 -18.9775 -18.9775 -18.9477 -18.9477 -18.8099 -18.8099 -18.7423 -18.7423 -15.0011 -15.0011 -14.9723 -14.9723 -5.9678 -5.9678 -5.6834 -5.6834 -5.5610 -5.5610 -5.1504 -5.1504 -3.9817 -3.9817 -3.8007 -3.8007 -2.9179 -2.9179 -2.7917 -2.7917 -2.7011 -2.7011 -2.6379 -2.6379 -2.5383 -2.5383 -2.4654 -2.4654 -2.3861 -2.3861 -2.2084 -2.2084 -1.9995 -1.9995 -1.9124 -1.9124 -1.7717 -1.7717 -1.7202 -1.7202 -1.6609 -1.6609 -1.5960 -1.5960 -1.4635 -1.4635 -1.2553 -1.2553 -1.0594 -1.0594 -0.9556 -0.9556 -0.9128 -0.9128 -0.8034 -0.8034 -0.7752 -0.7752 -0.6294 -0.6294 -0.5854 -0.5854 -0.5540 -0.5540 -0.4832 -0.4832 -0.3454 -0.3454 -0.2967 -0.2967 -0.2637 -0.2637 -0.1954 -0.1954 -0.0738 -0.0738 -0.0545 -0.0545 -0.0368 -0.0368 0.0283 0.0283 0.1153 0.1153 0.2049 0.2049 0.2548 0.2548 0.3448 0.3448 0.3711 0.3711 0.4247 0.4247 0.4691 0.4691 0.5659 0.5659 0.6670 0.6670 1.2661 1.2661 1.9144 1.9144 2.0234 2.0234 2.2325 2.2325 7.0268 7.0268 7.4126 7.4126 7.8134 7.8134 8.1168 8.1168 8.1732 8.1732 8.5441 8.5441 8.7642 8.7642 8.9661 8.9661 9.3490 9.3490 9.5187 9.5187 9.7159 9.7159 9.9524 9.9524 10.0789 10.0789 10.7196 10.7196 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3955 0.7328 ( 30304 PWs) bands (ev): -20.1386 -20.1386 -20.0759 -20.0759 -20.0518 -20.0518 -19.9848 -19.9848 -19.4880 -19.4880 -19.4577 -19.4577 -19.4510 -19.4510 -19.4213 -19.4213 -19.0568 -19.0568 -19.0494 -19.0494 -18.9633 -18.9633 -18.9576 -18.9576 -18.7902 -18.7902 -18.7662 -18.7662 -14.9979 -14.9979 -14.9869 -14.9869 -5.8627 -5.8627 -5.7269 -5.7269 -5.5222 -5.5222 -5.3054 -5.3054 -3.9203 -3.9203 -3.8535 -3.8535 -2.8259 -2.8259 -2.7703 -2.7703 -2.6505 -2.6505 -2.6214 -2.6214 -2.5235 -2.5235 -2.4511 -2.4511 -2.3271 -2.3271 -2.2413 -2.2413 -2.1669 -2.1669 -2.0564 -2.0564 -1.7424 -1.7424 -1.7058 -1.7058 -1.5991 -1.5991 -1.5755 -1.5755 -1.4417 -1.4417 -1.2110 -1.2110 -1.0293 -1.0293 -0.9087 -0.9087 -0.8110 -0.8110 -0.7583 -0.7583 -0.7243 -0.7243 -0.6745 -0.6745 -0.6268 -0.6268 -0.5194 -0.5194 -0.4841 -0.4841 -0.4263 -0.4263 -0.2986 -0.2986 -0.2212 -0.2212 -0.2069 -0.2069 -0.1895 -0.1895 -0.1321 -0.1321 -0.0887 -0.0887 0.0561 0.0561 0.0975 0.0975 0.1339 0.1339 0.2179 0.2179 0.3277 0.3277 0.3943 0.3943 0.4330 0.4330 0.4628 0.4628 0.5854 0.5854 0.6226 0.6226 1.6221 1.6221 1.9021 1.9021 2.0423 2.0423 2.0883 2.0883 7.2557 7.2557 7.3709 7.3709 7.6350 7.6350 7.8461 7.8461 8.3126 8.3126 8.5461 8.5461 8.7642 8.7642 8.8942 8.8942 9.1442 9.1442 9.3447 9.3447 9.7329 9.7329 9.9271 9.9271 10.1935 10.1935 10.4590 10.4590 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3955-0.7332 ( 30299 PWs) bands (ev): -20.1412 -20.1412 -20.0729 -20.0729 -20.0486 -20.0486 -19.9885 -19.9885 -19.4880 -19.4880 -19.4573 -19.4573 -19.4511 -19.4511 -19.4215 -19.4215 -19.0658 -19.0658 -19.0343 -19.0343 -18.9831 -18.9831 -18.9428 -18.9428 -18.7936 -18.7936 -18.7638 -18.7638 -14.9979 -14.9979 -14.9869 -14.9869 -5.8831 -5.8831 -5.7081 -5.7081 -5.4964 -5.4964 -5.3294 -5.3294 -3.9244 -3.9244 -3.8516 -3.8516 -2.8459 -2.8459 -2.7584 -2.7584 -2.6818 -2.6818 -2.5957 -2.5957 -2.4977 -2.4977 -2.4289 -2.4289 -2.3449 -2.3449 -2.2430 -2.2430 -2.1708 -2.1708 -2.0491 -2.0491 -1.7890 -1.7890 -1.7170 -1.7170 -1.6205 -1.6205 -1.5399 -1.5399 -1.3353 -1.3353 -1.2803 -1.2803 -1.0036 -1.0036 -0.9732 -0.9732 -0.8575 -0.8575 -0.7245 -0.7245 -0.6841 -0.6841 -0.6437 -0.6437 -0.5894 -0.5894 -0.5510 -0.5510 -0.4868 -0.4868 -0.4483 -0.4483 -0.2924 -0.2924 -0.2586 -0.2586 -0.2174 -0.2174 -0.1780 -0.1780 -0.1214 -0.1214 -0.0658 -0.0658 0.0354 0.0354 0.0756 0.0756 0.1497 0.1497 0.2328 0.2328 0.3453 0.3453 0.3824 0.3824 0.4141 0.4141 0.4602 0.4602 0.5805 0.5805 0.6360 0.6360 1.6290 1.6290 1.9147 1.9147 2.0444 2.0444 2.0713 2.0713 7.2437 7.2437 7.3950 7.3950 7.6530 7.6530 7.8370 7.8370 8.2964 8.2964 8.5717 8.5717 8.7450 8.7450 8.8923 8.8923 9.1583 9.1583 9.2888 9.2888 9.7087 9.7087 9.9641 9.9641 10.2381 10.2381 10.4188 10.4188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3955-0.3667 ( 30326 PWs) bands (ev): -20.1964 -20.1964 -20.1035 -20.1035 -20.0250 -20.0250 -19.9416 -19.9416 -19.5091 -19.5091 -19.4741 -19.4741 -19.4207 -19.4207 -19.3885 -19.3885 -19.0756 -19.0756 -19.0241 -19.0241 -19.0020 -19.0020 -18.9358 -18.9358 -18.8128 -18.8128 -18.7410 -18.7410 -15.0011 -15.0011 -14.9724 -14.9724 -5.9810 -5.9810 -5.6662 -5.6662 -5.5535 -5.5535 -5.1608 -5.1608 -3.9844 -3.9844 -3.8026 -3.8026 -2.9364 -2.9364 -2.7824 -2.7824 -2.6877 -2.6877 -2.6469 -2.6469 -2.5473 -2.5473 -2.4603 -2.4603 -2.3532 -2.3532 -2.2117 -2.2117 -1.9888 -1.9888 -1.9021 -1.9021 -1.8442 -1.8442 -1.7562 -1.7562 -1.6472 -1.6472 -1.5289 -1.5289 -1.4394 -1.4394 -1.2232 -1.2232 -1.1042 -1.1042 -1.0034 -1.0034 -0.9785 -0.9785 -0.7542 -0.7542 -0.7217 -0.7217 -0.5966 -0.5966 -0.5674 -0.5674 -0.5373 -0.5373 -0.4844 -0.4844 -0.4100 -0.4100 -0.3144 -0.3144 -0.2695 -0.2695 -0.2092 -0.2092 -0.0685 -0.0685 -0.0445 -0.0445 -0.0162 -0.0162 0.0048 0.0048 0.1462 0.1462 0.1979 0.1979 0.2248 0.2248 0.3346 0.3346 0.3695 0.3695 0.4210 0.4210 0.4998 0.4998 0.5429 0.5429 0.6829 0.6829 1.2804 1.2804 1.9164 1.9164 2.0177 2.0177 2.2310 2.2310 7.0286 7.0286 7.4354 7.4354 7.8248 7.8248 8.0936 8.0936 8.1778 8.1778 8.5259 8.5259 8.8003 8.8003 9.0333 9.0333 9.2158 9.2158 9.4913 9.4913 9.6592 9.6592 9.9215 9.9215 10.2109 10.2109 10.6955 10.6955 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.7911 0.0004 ( 30242 PWs) bands (ev): -20.1870 -20.1870 -20.1039 -20.1039 -20.0497 -20.0497 -19.9609 -19.9609 -19.4645 -19.4645 -19.4492 -19.4492 -19.4272 -19.4272 -19.4142 -19.4142 -19.0624 -19.0624 -19.0437 -19.0437 -18.9711 -18.9711 -18.9618 -18.9618 -18.8270 -18.8270 -18.7272 -18.7272 -14.9832 -14.9832 -14.9831 -14.9831 -5.7850 -5.7850 -5.7658 -5.7658 -5.5319 -5.5319 -5.3636 -5.3636 -3.8874 -3.8874 -3.8855 -3.8855 -2.7878 -2.7878 -2.7665 -2.7665 -2.7184 -2.7184 -2.6147 -2.6147 -2.5181 -2.5181 -2.4684 -2.4684 -2.3415 -2.3415 -2.1155 -2.1155 -1.9905 -1.9905 -1.8967 -1.8967 -1.7962 -1.7962 -1.7609 -1.7609 -1.7166 -1.7166 -1.6853 -1.6853 -1.4321 -1.4321 -1.4271 -1.4271 -1.0771 -1.0771 -0.9732 -0.9732 -0.9503 -0.9503 -0.8577 -0.8577 -0.7043 -0.7043 -0.6624 -0.6624 -0.6051 -0.6051 -0.5264 -0.5264 -0.4792 -0.4792 -0.4258 -0.4258 -0.3020 -0.3020 -0.2826 -0.2826 -0.1927 -0.1927 -0.0276 -0.0276 0.0081 0.0081 0.0248 0.0248 0.1326 0.1326 0.1429 0.1429 0.2113 0.2113 0.2451 0.2451 0.2908 0.2908 0.3229 0.3229 0.4355 0.4355 0.4792 0.4792 0.5475 0.5475 0.7208 0.7208 1.2981 1.2981 1.7986 1.7986 2.1027 2.1027 2.1593 2.1593 7.2814 7.2814 7.4205 7.4205 7.5782 7.5782 7.9508 7.9508 8.4145 8.4145 8.4484 8.4484 9.0432 9.0432 9.0635 9.0635 9.2510 9.2510 9.3255 9.3255 10.0532 10.0532 10.0864 10.0864 10.6766 10.6766 10.6855 10.6855 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.7911 0.3669 ( 30263 PWs) bands (ev): -20.1694 -20.1694 -20.0858 -20.0858 -20.0569 -20.0569 -19.9684 -19.9684 -19.4690 -19.4690 -19.4581 -19.4581 -19.4351 -19.4351 -19.4226 -19.4226 -19.0617 -19.0617 -19.0374 -19.0374 -18.9774 -18.9774 -18.9539 -18.9539 -18.8181 -18.8181 -18.7372 -18.7372 -14.9866 -14.9866 -14.9866 -14.9866 -5.7982 -5.7982 -5.7673 -5.7673 -5.4983 -5.4983 -5.3665 -5.3665 -3.8925 -3.8925 -3.8792 -3.8792 -2.8083 -2.8083 -2.7622 -2.7622 -2.6727 -2.6727 -2.6021 -2.6021 -2.5356 -2.5356 -2.4551 -2.4551 -2.3921 -2.3921 -2.1557 -2.1557 -2.0691 -2.0691 -2.0358 -2.0358 -1.8223 -1.8223 -1.7599 -1.7599 -1.6213 -1.6213 -1.5486 -1.5486 -1.4707 -1.4707 -1.2697 -1.2697 -1.0539 -1.0539 -0.9508 -0.9508 -0.9236 -0.9236 -0.8325 -0.8325 -0.6904 -0.6904 -0.6180 -0.6180 -0.5990 -0.5990 -0.5656 -0.5656 -0.5172 -0.5172 -0.4161 -0.4161 -0.2957 -0.2957 -0.2741 -0.2741 -0.2045 -0.2045 -0.0777 -0.0777 -0.0355 -0.0355 -0.0131 -0.0131 0.0752 0.0752 0.1403 0.1403 0.1803 0.1803 0.2679 0.2679 0.3006 0.3006 0.3426 0.3426 0.4254 0.4254 0.4808 0.4808 0.5513 0.5513 0.6857 0.6857 1.4100 1.4100 1.8305 1.8305 2.0979 2.0979 2.1465 2.1465 7.2157 7.2157 7.3694 7.3694 7.5981 7.5981 7.7913 7.7913 8.1622 8.1622 8.8621 8.8621 9.0009 9.0009 9.0855 9.0855 9.2535 9.2535 9.3462 9.3462 9.9186 9.9186 9.9710 9.9710 10.2252 10.2252 10.3064 10.3064 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.7911 0.7335 ( 30276 PWs) bands (ev): -20.1268 -20.1268 -20.0829 -20.0829 -20.0412 -20.0412 -19.9952 -19.9952 -19.4762 -19.4762 -19.4730 -19.4730 -19.4448 -19.4448 -19.4388 -19.4388 -19.0589 -19.0589 -19.0292 -19.0292 -18.9820 -18.9820 -18.9470 -18.9470 -18.7944 -18.7944 -18.7628 -18.7628 -14.9922 -14.9922 -14.9921 -14.9921 -5.8146 -5.8146 -5.7715 -5.7715 -5.4452 -5.4452 -5.3728 -5.3728 -3.8989 -3.8989 -3.8731 -3.8731 -2.8246 -2.8246 -2.7925 -2.7925 -2.6156 -2.6156 -2.5544 -2.5544 -2.5117 -2.5117 -2.4620 -2.4620 -2.3868 -2.3868 -2.2745 -2.2745 -2.2254 -2.2254 -2.1318 -2.1318 -1.7660 -1.7660 -1.6682 -1.6682 -1.6412 -1.6412 -1.5438 -1.5438 -1.3907 -1.3907 -1.1418 -1.1418 -1.0561 -1.0561 -0.8873 -0.8873 -0.8365 -0.8365 -0.7035 -0.7035 -0.6768 -0.6768 -0.6404 -0.6404 -0.6151 -0.6151 -0.5910 -0.5910 -0.5123 -0.5123 -0.4084 -0.4084 -0.3398 -0.3398 -0.2531 -0.2531 -0.2188 -0.2188 -0.1715 -0.1715 -0.1232 -0.1232 -0.0803 -0.0803 0.0419 0.0419 0.1089 0.1089 0.1929 0.1929 0.2432 0.2432 0.3307 0.3307 0.3468 0.3468 0.4462 0.4462 0.4777 0.4777 0.5586 0.5586 0.6093 0.6093 1.6805 1.6805 1.8619 1.8619 2.0696 2.0696 2.0823 2.0823 7.1532 7.1532 7.2397 7.2397 7.4836 7.4836 7.6543 7.6543 8.3443 8.3443 8.7029 8.7029 8.9600 8.9600 9.1146 9.1146 9.2650 9.2650 9.4784 9.4784 9.7557 9.7557 9.8820 9.8820 9.9338 9.9338 10.0674 10.0674 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3065-0.0002 ( 30313 PWs) bands (ev): -20.2174 -20.2174 -20.1255 -20.1255 -20.0092 -20.0092 -19.9244 -19.9244 -19.5153 -19.5153 -19.4787 -19.4787 -19.4074 -19.4074 -19.3746 -19.3746 -19.0777 -19.0777 -19.0339 -19.0339 -18.9963 -18.9963 -18.9380 -18.9380 -18.8185 -18.8185 -18.7322 -18.7322 -15.0010 -15.0010 -14.9654 -14.9654 -6.0062 -6.0062 -5.7330 -5.7330 -5.4975 -5.4975 -5.0920 -5.0920 -4.0092 -4.0092 -3.7837 -3.7837 -2.9841 -2.9841 -2.7872 -2.7872 -2.6987 -2.6987 -2.6604 -2.6604 -2.5773 -2.5773 -2.4444 -2.4444 -2.3234 -2.3234 -2.1575 -2.1575 -2.0431 -2.0431 -1.8813 -1.8813 -1.8312 -1.8312 -1.7195 -1.7195 -1.6609 -1.6609 -1.5654 -1.5654 -1.4116 -1.4116 -1.3086 -1.3086 -1.1364 -1.1364 -1.0071 -1.0071 -0.9679 -0.9679 -0.8246 -0.8246 -0.7363 -0.7363 -0.6783 -0.6783 -0.5235 -0.5235 -0.5016 -0.5016 -0.4899 -0.4899 -0.3336 -0.3336 -0.3210 -0.3210 -0.2734 -0.2734 -0.2445 -0.2445 -0.0352 -0.0352 0.0069 0.0069 0.0391 0.0391 0.0626 0.0626 0.1374 0.1374 0.2145 0.2145 0.2506 0.2506 0.3076 0.3076 0.3831 0.3831 0.4357 0.4357 0.5033 0.5033 0.5418 0.5418 0.6972 0.6972 1.1121 1.1121 1.8962 1.8962 1.9997 1.9997 2.2908 2.2908 6.9171 6.9171 7.4956 7.4956 7.8134 7.8134 8.0085 8.0085 8.4478 8.4478 8.5198 8.5198 8.8481 8.8481 9.1102 9.1102 9.3047 9.3047 9.4482 9.4482 9.7619 9.7619 10.0530 10.0530 10.1515 10.1515 10.3348 10.3348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3065 0.3663 ( 30326 PWs) bands (ev): -20.1949 -20.1949 -20.1054 -20.1054 -20.0269 -20.0269 -19.9391 -19.9391 -19.5092 -19.5092 -19.4741 -19.4741 -19.4208 -19.4208 -19.3884 -19.3884 -19.0680 -19.0680 -19.0462 -19.0462 -18.9775 -18.9775 -18.9477 -18.9477 -18.8099 -18.8099 -18.7423 -18.7423 -15.0011 -15.0011 -14.9723 -14.9723 -5.9678 -5.9678 -5.6834 -5.6834 -5.5610 -5.5610 -5.1504 -5.1504 -3.9817 -3.9817 -3.8007 -3.8007 -2.9179 -2.9179 -2.7917 -2.7917 -2.7011 -2.7011 -2.6379 -2.6379 -2.5383 -2.5383 -2.4653 -2.4653 -2.3861 -2.3861 -2.2084 -2.2084 -1.9995 -1.9995 -1.9124 -1.9124 -1.7717 -1.7717 -1.7202 -1.7202 -1.6609 -1.6609 -1.5960 -1.5960 -1.4635 -1.4635 -1.2553 -1.2553 -1.0594 -1.0594 -0.9555 -0.9555 -0.9128 -0.9128 -0.8034 -0.8034 -0.7752 -0.7752 -0.6294 -0.6294 -0.5854 -0.5854 -0.5540 -0.5540 -0.4832 -0.4832 -0.3454 -0.3454 -0.2967 -0.2967 -0.2637 -0.2637 -0.1955 -0.1955 -0.0739 -0.0739 -0.0545 -0.0545 -0.0368 -0.0368 0.0283 0.0283 0.1153 0.1153 0.2049 0.2049 0.2548 0.2548 0.3449 0.3449 0.3711 0.3711 0.4247 0.4247 0.4691 0.4691 0.5659 0.5659 0.6670 0.6670 1.2661 1.2661 1.9144 1.9144 2.0233 2.0233 2.2325 2.2325 7.0268 7.0268 7.4126 7.4126 7.8134 7.8134 8.1168 8.1168 8.1732 8.1732 8.5441 8.5441 8.7642 8.7642 8.9661 8.9661 9.3490 9.3490 9.5187 9.5187 9.7159 9.7159 9.9524 9.9524 10.0789 10.0789 10.7196 10.7196 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3065 0.7328 ( 30304 PWs) bands (ev): -20.1386 -20.1386 -20.0759 -20.0759 -20.0518 -20.0518 -19.9848 -19.9848 -19.4880 -19.4880 -19.4577 -19.4577 -19.4511 -19.4511 -19.4213 -19.4213 -19.0568 -19.0568 -19.0494 -19.0494 -18.9634 -18.9634 -18.9575 -18.9575 -18.7902 -18.7902 -18.7662 -18.7662 -14.9979 -14.9979 -14.9869 -14.9869 -5.8627 -5.8627 -5.7269 -5.7269 -5.5222 -5.5222 -5.3054 -5.3054 -3.9203 -3.9203 -3.8535 -3.8535 -2.8259 -2.8259 -2.7703 -2.7703 -2.6505 -2.6505 -2.6214 -2.6214 -2.5235 -2.5235 -2.4511 -2.4511 -2.3271 -2.3271 -2.2413 -2.2413 -2.1670 -2.1670 -2.0564 -2.0564 -1.7424 -1.7424 -1.7058 -1.7058 -1.5991 -1.5991 -1.5755 -1.5755 -1.4417 -1.4417 -1.2110 -1.2110 -1.0293 -1.0293 -0.9087 -0.9087 -0.8110 -0.8110 -0.7583 -0.7583 -0.7243 -0.7243 -0.6745 -0.6745 -0.6268 -0.6268 -0.5194 -0.5194 -0.4841 -0.4841 -0.4263 -0.4263 -0.2986 -0.2986 -0.2212 -0.2212 -0.2069 -0.2069 -0.1895 -0.1895 -0.1321 -0.1321 -0.0887 -0.0887 0.0561 0.0561 0.0975 0.0975 0.1338 0.1338 0.2179 0.2179 0.3277 0.3277 0.3943 0.3943 0.4331 0.4331 0.4628 0.4628 0.5854 0.5854 0.6226 0.6226 1.6221 1.6221 1.9021 1.9021 2.0423 2.0423 2.0883 2.0883 7.2557 7.2557 7.3709 7.3709 7.6350 7.6350 7.8461 7.8461 8.3126 8.3126 8.5461 8.5461 8.7642 8.7642 8.8941 8.8941 9.1442 9.1442 9.3447 9.3447 9.7329 9.7329 9.9271 9.9271 10.1935 10.1935 10.4590 10.4590 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3065-0.7332 ( 30299 PWs) bands (ev): -20.1412 -20.1412 -20.0729 -20.0729 -20.0486 -20.0486 -19.9885 -19.9885 -19.4880 -19.4880 -19.4574 -19.4574 -19.4511 -19.4511 -19.4215 -19.4215 -19.0658 -19.0658 -19.0343 -19.0343 -18.9831 -18.9831 -18.9428 -18.9428 -18.7936 -18.7936 -18.7638 -18.7638 -14.9979 -14.9979 -14.9869 -14.9869 -5.8831 -5.8831 -5.7081 -5.7081 -5.4964 -5.4964 -5.3294 -5.3294 -3.9244 -3.9244 -3.8516 -3.8516 -2.8459 -2.8459 -2.7584 -2.7584 -2.6818 -2.6818 -2.5957 -2.5957 -2.4977 -2.4977 -2.4289 -2.4289 -2.3449 -2.3449 -2.2430 -2.2430 -2.1708 -2.1708 -2.0491 -2.0491 -1.7890 -1.7890 -1.7170 -1.7170 -1.6205 -1.6205 -1.5399 -1.5399 -1.3353 -1.3353 -1.2803 -1.2803 -1.0036 -1.0036 -0.9732 -0.9732 -0.8575 -0.8575 -0.7244 -0.7244 -0.6841 -0.6841 -0.6437 -0.6437 -0.5894 -0.5894 -0.5510 -0.5510 -0.4868 -0.4868 -0.4483 -0.4483 -0.2924 -0.2924 -0.2586 -0.2586 -0.2174 -0.2174 -0.1780 -0.1780 -0.1214 -0.1214 -0.0657 -0.0657 0.0354 0.0354 0.0756 0.0756 0.1497 0.1497 0.2328 0.2328 0.3453 0.3453 0.3824 0.3824 0.4141 0.4141 0.4602 0.4602 0.5805 0.5805 0.6360 0.6360 1.6290 1.6290 1.9147 1.9147 2.0444 2.0444 2.0713 2.0713 7.2437 7.2437 7.3950 7.3950 7.6530 7.6530 7.8370 7.8370 8.2964 8.2964 8.5717 8.5717 8.7450 8.7450 8.8923 8.8923 9.1583 9.1583 9.2888 9.2888 9.7087 9.7087 9.9641 9.9641 10.2381 10.2381 10.4188 10.4188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3065-0.3667 ( 30326 PWs) bands (ev): -20.1964 -20.1964 -20.1035 -20.1035 -20.0250 -20.0250 -19.9416 -19.9416 -19.5091 -19.5091 -19.4741 -19.4741 -19.4207 -19.4207 -19.3885 -19.3885 -19.0756 -19.0756 -19.0241 -19.0241 -19.0020 -19.0020 -18.9358 -18.9358 -18.8128 -18.8128 -18.7410 -18.7410 -15.0011 -15.0011 -14.9724 -14.9724 -5.9810 -5.9810 -5.6662 -5.6662 -5.5535 -5.5535 -5.1608 -5.1608 -3.9844 -3.9844 -3.8026 -3.8026 -2.9364 -2.9364 -2.7824 -2.7824 -2.6877 -2.6877 -2.6469 -2.6469 -2.5473 -2.5473 -2.4603 -2.4603 -2.3532 -2.3532 -2.2117 -2.2117 -1.9888 -1.9888 -1.9022 -1.9022 -1.8442 -1.8442 -1.7562 -1.7562 -1.6472 -1.6472 -1.5289 -1.5289 -1.4394 -1.4394 -1.2233 -1.2233 -1.1042 -1.1042 -1.0034 -1.0034 -0.9785 -0.9785 -0.7542 -0.7542 -0.7217 -0.7217 -0.5966 -0.5966 -0.5673 -0.5673 -0.5373 -0.5373 -0.4844 -0.4844 -0.4100 -0.4100 -0.3144 -0.3144 -0.2696 -0.2696 -0.2092 -0.2092 -0.0685 -0.0685 -0.0445 -0.0445 -0.0162 -0.0162 0.0048 0.0048 0.1462 0.1462 0.1979 0.1979 0.2248 0.2248 0.3346 0.3346 0.3696 0.3696 0.4211 0.4211 0.4998 0.4998 0.5429 0.5429 0.6829 0.6829 1.2804 1.2804 1.9164 1.9164 2.0177 2.0177 2.2310 2.2310 7.0286 7.0286 7.4354 7.4354 7.8248 7.8248 8.0936 8.0936 8.1778 8.1778 8.5259 8.5259 8.8003 8.8003 9.0333 9.0333 9.2158 9.2158 9.4913 9.4913 9.6592 9.6592 9.9215 9.9215 10.2109 10.2109 10.6955 10.6955 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0890-0.0004 ( 30286 PWs) bands (ev): -20.2347 -20.2347 -20.1475 -20.1475 -19.9774 -19.9774 -19.8896 -19.8896 -19.5446 -19.5446 -19.5087 -19.5087 -19.3885 -19.3885 -19.3580 -19.3580 -19.0758 -19.0758 -19.0482 -19.0482 -18.9881 -18.9881 -18.9455 -18.9455 -18.8019 -18.8019 -18.7400 -18.7400 -15.0085 -15.0085 -14.9582 -14.9582 -6.0809 -6.0809 -5.8417 -5.8417 -5.3704 -5.3704 -4.9046 -4.9046 -4.0689 -4.0689 -3.7386 -3.7386 -3.0537 -3.0537 -2.8754 -2.8754 -2.8184 -2.8184 -2.7116 -2.7116 -2.5263 -2.5263 -2.4155 -2.4155 -2.3457 -2.3457 -2.2205 -2.2205 -2.1141 -2.1141 -1.8604 -1.8604 -1.7457 -1.7457 -1.7118 -1.7118 -1.5721 -1.5721 -1.5354 -1.5354 -1.4478 -1.4478 -1.2239 -1.2239 -1.1008 -1.1008 -1.0156 -1.0156 -0.9317 -0.9317 -0.8289 -0.8289 -0.6916 -0.6916 -0.6465 -0.6465 -0.6200 -0.6200 -0.5372 -0.5372 -0.4896 -0.4896 -0.3363 -0.3363 -0.2837 -0.2837 -0.2520 -0.2520 -0.2054 -0.2054 -0.1064 -0.1064 -0.0050 -0.0050 0.0388 0.0388 0.0472 0.0472 0.1661 0.1661 0.2217 0.2217 0.3016 0.3016 0.3453 0.3453 0.3619 0.3619 0.4253 0.4253 0.5433 0.5433 0.5926 0.5926 0.6248 0.6248 0.9970 0.9970 1.8971 1.8971 1.9386 1.9386 2.3887 2.3887 6.7996 6.7996 7.4286 7.4286 7.8912 7.8912 7.9898 7.9898 8.5634 8.5634 8.6883 8.6883 8.8215 8.8215 8.9698 8.9698 9.2558 9.2558 9.3956 9.3956 9.7739 9.7739 9.8220 9.8220 10.0104 10.0104 10.2987 10.2987 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0890 0.3661 ( 30310 PWs) bands (ev): -20.2094 -20.2094 -20.1253 -20.1253 -20.0042 -20.0042 -19.9130 -19.9130 -19.5300 -19.5300 -19.4946 -19.4946 -19.4037 -19.4037 -19.3726 -19.3726 -19.0636 -19.0636 -19.0574 -19.0574 -18.9726 -18.9726 -18.9578 -18.9578 -18.7955 -18.7955 -18.7498 -18.7498 -15.0073 -15.0073 -14.9666 -14.9666 -6.0341 -6.0341 -5.7699 -5.7699 -5.4689 -5.4689 -5.0171 -5.0171 -4.0274 -4.0274 -3.7646 -3.7646 -2.9701 -2.9701 -2.8418 -2.8418 -2.7341 -2.7341 -2.6805 -2.6805 -2.5487 -2.5487 -2.4899 -2.4899 -2.3943 -2.3943 -2.2016 -2.2016 -1.9773 -1.9773 -1.8156 -1.8156 -1.7832 -1.7832 -1.7390 -1.7390 -1.5903 -1.5903 -1.5638 -1.5638 -1.4709 -1.4709 -1.3163 -1.3163 -1.0009 -1.0009 -0.9595 -0.9595 -0.9038 -0.9038 -0.8056 -0.8056 -0.7739 -0.7739 -0.6644 -0.6644 -0.6557 -0.6557 -0.4814 -0.4814 -0.4543 -0.4543 -0.3500 -0.3500 -0.3203 -0.3203 -0.1902 -0.1902 -0.1568 -0.1568 -0.1303 -0.1303 -0.1000 -0.1000 -0.0147 -0.0147 0.0288 0.0288 0.1198 0.1198 0.2204 0.2204 0.2533 0.2533 0.3118 0.3118 0.3941 0.3941 0.4222 0.4222 0.4745 0.4745 0.5913 0.5913 0.6424 0.6424 1.1954 1.1954 1.9374 1.9374 1.9566 1.9566 2.2987 2.2987 6.9489 6.9489 7.5148 7.5148 7.9707 7.9707 8.0988 8.0988 8.3136 8.3136 8.4691 8.4691 8.6183 8.6183 8.7702 8.7702 9.4296 9.4296 9.6352 9.6352 9.6973 9.6973 9.8165 9.8165 10.0387 10.0387 10.2821 10.2821 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0890 0.7326 ( 30340 PWs) bands (ev): -20.1452 -20.1452 -20.0703 -20.0703 -20.0634 -20.0634 -19.9780 -19.9780 -19.4914 -19.4914 -19.4575 -19.4575 -19.4432 -19.4432 -19.4107 -19.4107 -19.0622 -19.0622 -19.0444 -19.0444 -18.9754 -18.9754 -18.9568 -18.9568 -18.7828 -18.7828 -18.7705 -18.7705 -15.0005 -15.0005 -14.9849 -14.9849 -5.8979 -5.8979 -5.6948 -5.6948 -5.5648 -5.5648 -5.2696 -5.2696 -3.9370 -3.9370 -3.8425 -3.8425 -2.8121 -2.8121 -2.7740 -2.7740 -2.6875 -2.6875 -2.6517 -2.6517 -2.5110 -2.5110 -2.4408 -2.4408 -2.3197 -2.3197 -2.1742 -2.1742 -2.0657 -2.0657 -2.0478 -2.0478 -1.7761 -1.7761 -1.6307 -1.6307 -1.6205 -1.6205 -1.5856 -1.5856 -1.4844 -1.4844 -1.3586 -1.3586 -0.9400 -0.9400 -0.8711 -0.8711 -0.8440 -0.8440 -0.8029 -0.8029 -0.7535 -0.7535 -0.6942 -0.6942 -0.6638 -0.6638 -0.5107 -0.5107 -0.4488 -0.4488 -0.3817 -0.3817 -0.3124 -0.3124 -0.2343 -0.2343 -0.1885 -0.1885 -0.1651 -0.1651 -0.0944 -0.0944 -0.0681 -0.0681 0.0755 0.0755 0.0901 0.0901 0.1239 0.1239 0.1415 0.1415 0.2882 0.2882 0.3721 0.3721 0.4207 0.4207 0.4697 0.4697 0.6082 0.6082 0.6518 0.6518 1.6062 1.6062 1.9265 1.9265 1.9989 1.9989 2.0889 2.0889 7.3374 7.3374 7.7137 7.7137 7.8297 7.8297 7.9214 7.9214 8.2533 8.2533 8.3787 8.3787 8.5205 8.5205 8.6245 8.6245 9.1105 9.1105 9.2130 9.2130 9.8866 9.8866 10.0184 10.0184 10.5091 10.5091 10.6678 10.6678 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0890-0.7335 ( 30345 PWs) bands (ev): -20.1496 -20.1496 -20.0655 -20.0655 -20.0579 -20.0579 -19.9841 -19.9841 -19.4915 -19.4915 -19.4573 -19.4573 -19.4431 -19.4431 -19.4109 -19.4109 -19.0687 -19.0687 -19.0289 -19.0289 -18.9949 -18.9949 -18.9447 -18.9447 -18.7904 -18.7904 -18.7643 -18.7643 -15.0005 -15.0005 -14.9850 -14.9850 -5.9135 -5.9135 -5.6851 -5.6851 -5.5453 -5.5453 -5.2808 -5.2808 -3.9429 -3.9429 -3.8414 -3.8414 -2.8806 -2.8806 -2.7413 -2.7413 -2.6711 -2.6711 -2.6115 -2.6115 -2.4572 -2.4572 -2.4157 -2.4157 -2.3727 -2.3727 -2.2779 -2.2779 -2.0422 -2.0422 -1.9819 -1.9819 -1.8406 -1.8406 -1.6835 -1.6835 -1.6116 -1.6116 -1.5505 -1.5505 -1.3836 -1.3836 -1.3652 -1.3652 -1.0406 -1.0406 -0.9407 -0.9407 -0.8490 -0.8490 -0.7425 -0.7425 -0.7232 -0.7232 -0.6193 -0.6193 -0.5800 -0.5800 -0.5436 -0.5436 -0.4628 -0.4628 -0.4279 -0.4279 -0.2963 -0.2963 -0.2622 -0.2622 -0.2075 -0.2075 -0.1633 -0.1633 -0.0967 -0.0967 -0.0198 -0.0198 0.0045 0.0045 0.0128 0.0128 0.1784 0.1784 0.1978 0.1978 0.3198 0.3198 0.3460 0.3460 0.3672 0.3672 0.4749 0.4749 0.6381 0.6381 0.6478 0.6478 1.5989 1.5989 1.9542 1.9542 2.0145 2.0145 2.0569 2.0569 7.3503 7.3503 7.7398 7.7398 7.8171 7.8171 7.9380 7.9380 8.2220 8.2220 8.4374 8.4374 8.5083 8.5083 8.6889 8.6889 9.0049 9.0049 9.1171 9.1171 9.8487 9.8487 10.0404 10.0404 10.5539 10.5539 10.8145 10.8145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0890-0.3669 ( 30292 PWs) bands (ev): -20.2120 -20.2120 -20.1221 -20.1221 -20.0010 -20.0010 -19.9173 -19.9173 -19.5300 -19.5300 -19.4945 -19.4945 -19.4036 -19.4036 -19.3727 -19.3727 -19.0760 -19.0760 -19.0327 -19.0327 -18.9997 -18.9997 -18.9405 -18.9405 -18.8011 -18.8011 -18.7465 -18.7465 -15.0073 -15.0073 -14.9666 -14.9666 -6.0456 -6.0456 -5.7564 -5.7564 -5.4685 -5.4685 -5.0136 -5.0136 -4.0325 -4.0325 -3.7701 -3.7701 -2.9972 -2.9972 -2.8391 -2.8391 -2.7419 -2.7419 -2.6315 -2.6315 -2.5735 -2.5735 -2.4610 -2.4610 -2.3186 -2.3186 -2.2721 -2.2721 -2.0371 -2.0371 -1.9043 -1.9043 -1.7323 -1.7323 -1.6505 -1.6505 -1.6183 -1.6183 -1.5537 -1.5537 -1.4220 -1.4220 -1.2599 -1.2599 -1.0977 -1.0977 -1.0954 -1.0954 -0.8806 -0.8806 -0.7519 -0.7519 -0.6716 -0.6716 -0.6674 -0.6674 -0.5716 -0.5716 -0.4992 -0.4992 -0.4695 -0.4695 -0.3739 -0.3739 -0.3173 -0.3173 -0.2512 -0.2512 -0.2262 -0.2262 -0.1034 -0.1034 -0.0971 -0.0971 0.0063 0.0063 0.0779 0.0779 0.1410 0.1410 0.1723 0.1723 0.1988 0.1988 0.3228 0.3228 0.3569 0.3569 0.4081 0.4081 0.5139 0.5139 0.6086 0.6086 0.6509 0.6509 1.2056 1.2056 1.9430 1.9430 1.9507 1.9507 2.3006 2.3006 6.9597 6.9597 7.5508 7.5508 7.9656 7.9656 8.0593 8.0593 8.3545 8.3545 8.5566 8.5566 8.6578 8.6578 8.8013 8.8013 9.0988 9.0988 9.4844 9.4844 9.6226 9.6226 9.8716 9.8716 10.2750 10.2750 10.3347 10.3347 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-1.0976 0.0002 ( 30264 PWs) bands (ev): -20.2118 -20.2118 -20.1323 -20.1323 -20.0119 -20.0119 -19.9210 -19.9210 -19.5156 -19.5156 -19.4786 -19.4786 -19.4073 -19.4073 -19.3746 -19.3746 -19.0626 -19.0626 -19.0497 -19.0497 -18.9734 -18.9734 -18.9648 -18.9648 -18.8124 -18.8124 -18.7331 -18.7331 -15.0011 -15.0011 -14.9654 -14.9654 -5.9908 -5.9908 -5.7507 -5.7507 -5.5090 -5.5090 -5.0769 -5.0769 -4.0053 -4.0053 -3.7831 -3.7831 -2.9475 -2.9475 -2.7997 -2.7997 -2.7186 -2.7186 -2.6681 -2.6681 -2.5413 -2.5413 -2.4461 -2.4461 -2.3711 -2.3711 -2.1906 -2.1906 -2.0457 -2.0457 -1.8821 -1.8821 -1.8586 -1.8586 -1.7434 -1.7434 -1.6586 -1.6586 -1.4868 -1.4868 -1.3754 -1.3754 -1.3005 -1.3005 -1.1330 -1.1330 -0.9935 -0.9935 -0.9423 -0.9423 -0.8647 -0.8647 -0.7286 -0.7286 -0.6813 -0.6813 -0.5313 -0.5313 -0.5150 -0.5150 -0.4894 -0.4894 -0.4043 -0.4043 -0.3164 -0.3164 -0.2639 -0.2639 -0.2119 -0.2119 -0.0959 -0.0959 -0.0049 -0.0049 0.0522 0.0522 0.0915 0.0915 0.1619 0.1619 0.2379 0.2379 0.2639 0.2639 0.3060 0.3060 0.3677 0.3677 0.4159 0.4159 0.4929 0.4929 0.5671 0.5671 0.6929 0.6929 1.1816 1.1816 1.8644 1.8644 1.9283 1.9283 2.3276 2.3276 6.9477 6.9477 7.4485 7.4485 7.8370 7.8370 8.0598 8.0598 8.4187 8.4187 8.4782 8.4782 8.9503 8.9503 9.0242 9.0242 9.2165 9.2165 9.3693 9.3693 9.7978 9.7978 10.0841 10.0841 10.1476 10.1476 10.3964 10.3964 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-1.0976 0.3667 ( 30299 PWs) bands (ev): -20.1899 -20.1899 -20.1115 -20.1115 -20.0287 -20.0287 -19.9368 -19.9368 -19.5094 -19.5094 -19.4741 -19.4741 -19.4207 -19.4207 -19.3883 -19.3883 -19.0612 -19.0612 -19.0437 -19.0437 -18.9750 -18.9750 -18.9628 -18.9628 -18.8056 -18.8056 -18.7427 -18.7427 -15.0012 -15.0012 -14.9723 -14.9723 -5.9561 -5.9561 -5.6961 -5.6961 -5.5733 -5.5733 -5.1341 -5.1341 -3.9784 -3.9784 -3.8030 -3.8030 -2.8764 -2.8764 -2.7893 -2.7893 -2.7253 -2.7253 -2.6524 -2.6524 -2.5677 -2.5677 -2.4569 -2.4569 -2.3602 -2.3602 -2.2466 -2.2466 -2.0041 -2.0041 -1.9107 -1.9107 -1.7902 -1.7902 -1.7611 -1.7611 -1.6782 -1.6782 -1.4976 -1.4976 -1.4404 -1.4404 -1.2905 -1.2905 -1.0312 -1.0312 -0.9318 -0.9318 -0.9010 -0.9010 -0.8233 -0.8233 -0.7487 -0.7487 -0.6393 -0.6393 -0.6143 -0.6143 -0.5500 -0.5500 -0.4921 -0.4921 -0.4015 -0.4015 -0.2915 -0.2915 -0.2380 -0.2380 -0.1766 -0.1766 -0.1173 -0.1173 -0.0621 -0.0621 -0.0152 -0.0152 0.0972 0.0972 0.1389 0.1389 0.1634 0.1634 0.2510 0.2510 0.3143 0.3143 0.3395 0.3395 0.4366 0.4366 0.4819 0.4819 0.5800 0.5800 0.6640 0.6640 1.3166 1.3166 1.8883 1.8883 1.9733 1.9733 2.2620 2.2620 7.0472 7.0472 7.4033 7.4033 7.7814 7.7814 8.0917 8.0917 8.1987 8.1987 8.5646 8.5646 8.7896 8.7896 8.9233 8.9233 9.3366 9.3366 9.5181 9.5181 9.7786 9.7786 9.9310 9.9310 10.0568 10.0568 10.7410 10.7410 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-1.0976 0.7332 ( 30316 PWs) bands (ev): -20.1355 -20.1355 -20.0753 -20.0753 -20.0557 -20.0557 -19.9853 -19.9853 -19.4881 -19.4881 -19.4580 -19.4580 -19.4507 -19.4507 -19.4212 -19.4212 -19.0570 -19.0570 -19.0354 -19.0354 -18.9797 -18.9797 -18.9568 -18.9568 -18.7883 -18.7883 -18.7656 -18.7656 -14.9980 -14.9980 -14.9869 -14.9869 -5.8606 -5.8606 -5.7328 -5.7328 -5.5252 -5.5252 -5.2946 -5.2946 -3.9201 -3.9201 -3.8564 -3.8564 -2.8194 -2.8194 -2.7568 -2.7568 -2.6784 -2.6784 -2.6241 -2.6241 -2.5129 -2.5129 -2.4076 -2.4076 -2.3505 -2.3505 -2.2514 -2.2514 -2.1807 -2.1807 -2.1014 -2.1014 -1.7061 -1.7061 -1.6695 -1.6695 -1.6210 -1.6210 -1.5786 -1.5786 -1.4449 -1.4449 -1.2757 -1.2757 -0.9710 -0.9710 -0.8701 -0.8701 -0.8002 -0.8002 -0.7799 -0.7799 -0.7270 -0.7270 -0.6653 -0.6653 -0.6195 -0.6195 -0.5331 -0.5331 -0.5135 -0.5135 -0.3938 -0.3938 -0.3106 -0.3106 -0.2897 -0.2897 -0.1863 -0.1863 -0.1482 -0.1482 -0.1173 -0.1173 -0.0524 -0.0524 0.0284 0.0284 0.1277 0.1277 0.1651 0.1651 0.1955 0.1955 0.2835 0.2835 0.3347 0.3347 0.4426 0.4426 0.4663 0.4663 0.5944 0.5944 0.6354 0.6354 1.6466 1.6466 1.8984 1.8984 2.0175 2.0175 2.0957 2.0957 7.2544 7.2544 7.3757 7.3757 7.6160 7.6160 7.8494 7.8494 8.2879 8.2879 8.5024 8.5024 8.7788 8.7788 8.9255 8.9255 9.1878 9.1878 9.4180 9.4180 9.7617 9.7617 9.9498 9.9498 10.1023 10.1023 10.4253 10.4253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-1.0976-0.7328 ( 30314 PWs) bands (ev): -20.1383 -20.1383 -20.0724 -20.0724 -20.0521 -20.0521 -19.9891 -19.9891 -19.4881 -19.4881 -19.4575 -19.4575 -19.4509 -19.4509 -19.4215 -19.4215 -19.0568 -19.0568 -19.0354 -19.0354 -18.9816 -18.9816 -18.9544 -18.9544 -18.7909 -18.7909 -18.7635 -18.7635 -14.9980 -14.9980 -14.9870 -14.9870 -5.8812 -5.8812 -5.7151 -5.7151 -5.4991 -5.4991 -5.3178 -5.3178 -3.9241 -3.9241 -3.8546 -3.8546 -2.8376 -2.8376 -2.7514 -2.7514 -2.6852 -2.6852 -2.6299 -2.6299 -2.4544 -2.4544 -2.4010 -2.4010 -2.3461 -2.3461 -2.2824 -2.2824 -2.1913 -2.1913 -2.0926 -2.0926 -1.7426 -1.7426 -1.6772 -1.6772 -1.6455 -1.6455 -1.5472 -1.5472 -1.3593 -1.3593 -1.3108 -1.3108 -0.9964 -0.9964 -0.8805 -0.8805 -0.8487 -0.8487 -0.7399 -0.7399 -0.7219 -0.7219 -0.6520 -0.6520 -0.5860 -0.5860 -0.5277 -0.5277 -0.5008 -0.5008 -0.4297 -0.4297 -0.3204 -0.3204 -0.2983 -0.2983 -0.1925 -0.1925 -0.1463 -0.1463 -0.1049 -0.1049 -0.0560 -0.0560 0.0280 0.0280 0.1032 0.1032 0.1811 0.1811 0.2078 0.2078 0.3028 0.3028 0.3196 0.3196 0.4207 0.4207 0.4685 0.4685 0.5959 0.5959 0.6427 0.6427 1.6533 1.6533 1.9089 1.9089 2.0220 2.0220 2.0783 2.0783 7.2439 7.2439 7.4001 7.4001 7.6278 7.6278 7.8445 7.8445 8.2710 8.2710 8.5217 8.5217 8.7687 8.7687 8.9171 8.9171 9.2144 9.2144 9.3590 9.3590 9.7183 9.7183 9.9754 9.9754 10.1628 10.1628 10.4046 10.4046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-1.0976-0.3663 ( 30288 PWs) bands (ev): -20.1917 -20.1917 -20.1094 -20.1094 -20.0268 -20.0268 -19.9393 -19.9393 -19.5094 -19.5094 -19.4740 -19.4740 -19.4206 -19.4206 -19.3885 -19.3885 -19.0603 -19.0603 -19.0444 -19.0444 -18.9786 -18.9786 -18.9582 -18.9582 -18.8076 -18.8076 -18.7416 -18.7416 -15.0012 -15.0012 -14.9724 -14.9724 -5.9705 -5.9705 -5.6779 -5.6779 -5.5663 -5.5663 -5.1439 -5.1439 -3.9811 -3.9811 -3.8049 -3.8049 -2.9044 -2.9044 -2.7823 -2.7823 -2.7054 -2.7054 -2.6588 -2.6588 -2.5600 -2.5600 -2.4419 -2.4419 -2.3433 -2.3433 -2.2631 -2.2631 -2.0047 -2.0047 -1.9111 -1.9111 -1.8203 -1.8203 -1.7610 -1.7610 -1.6896 -1.6896 -1.4854 -1.4854 -1.3740 -1.3740 -1.2916 -1.2916 -1.0579 -1.0579 -0.9942 -0.9942 -0.9217 -0.9217 -0.8167 -0.8167 -0.6685 -0.6685 -0.6303 -0.6303 -0.5886 -0.5886 -0.5446 -0.5446 -0.5120 -0.5120 -0.4153 -0.4153 -0.3084 -0.3084 -0.2673 -0.2673 -0.1934 -0.1934 -0.0995 -0.0995 -0.0526 -0.0526 0.0001 0.0001 0.0677 0.0677 0.1538 0.1538 0.1775 0.1775 0.2362 0.2362 0.3076 0.3076 0.3224 0.3224 0.4332 0.4332 0.5080 0.5080 0.5607 0.5607 0.6798 0.6798 1.3313 1.3313 1.8913 1.8913 1.9659 1.9659 2.2605 2.2605 7.0493 7.0493 7.4255 7.4255 7.7931 7.7931 8.0703 8.0703 8.1992 8.1992 8.5427 8.5427 8.8160 8.8160 9.0170 9.0170 9.2245 9.2245 9.4504 9.4504 9.6711 9.6711 9.9611 9.9611 10.2059 10.2059 10.6947 10.6947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7021 0.0000 ( 30277 PWs) bands (ev): -20.1871 -20.1871 -20.1037 -20.1037 -20.0499 -20.0499 -19.9609 -19.9609 -19.4645 -19.4645 -19.4491 -19.4491 -19.4272 -19.4272 -19.4142 -19.4142 -19.0686 -19.0686 -19.0298 -19.0298 -18.9905 -18.9905 -18.9496 -18.9496 -18.8274 -18.8274 -18.7271 -18.7271 -14.9832 -14.9832 -14.9831 -14.9831 -5.7936 -5.7936 -5.7549 -5.7549 -5.5359 -5.5359 -5.3618 -5.3618 -3.8879 -3.8879 -3.8851 -3.8851 -2.7974 -2.7974 -2.7461 -2.7461 -2.7256 -2.7256 -2.6164 -2.6164 -2.5338 -2.5338 -2.4487 -2.4487 -2.3601 -2.3601 -2.0801 -2.0801 -1.9840 -1.9840 -1.9061 -1.9061 -1.8266 -1.8266 -1.7705 -1.7705 -1.7395 -1.7395 -1.6477 -1.6477 -1.4305 -1.4305 -1.4232 -1.4232 -1.0516 -1.0516 -1.0205 -1.0205 -0.9313 -0.9313 -0.8321 -0.8321 -0.7288 -0.7288 -0.6631 -0.6631 -0.5964 -0.5964 -0.5719 -0.5719 -0.4772 -0.4772 -0.3655 -0.3655 -0.3195 -0.3195 -0.2497 -0.2497 -0.2321 -0.2321 -0.0428 -0.0428 0.0126 0.0126 0.0319 0.0319 0.1111 0.1111 0.1868 0.1868 0.2170 0.2170 0.2454 0.2454 0.2667 0.2667 0.3184 0.3184 0.4388 0.4388 0.4784 0.4784 0.5484 0.5484 0.7214 0.7214 1.2980 1.2980 1.8026 1.8026 2.0870 2.0870 2.1714 2.1714 7.2804 7.2804 7.4208 7.4208 7.5773 7.5773 7.9568 7.9568 8.4033 8.4033 8.4509 8.4509 9.0275 9.0275 9.0954 9.0954 9.2318 9.2318 9.3390 9.3390 9.9945 9.9945 10.1445 10.1445 10.6695 10.6695 10.6831 10.6831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7021 0.3665 ( 30289 PWs) bands (ev): -20.1694 -20.1694 -20.0856 -20.0856 -20.0571 -20.0571 -19.9684 -19.9684 -19.4690 -19.4690 -19.4581 -19.4581 -19.4351 -19.4351 -19.4226 -19.4226 -19.0634 -19.0634 -19.0338 -19.0338 -18.9819 -18.9819 -18.9513 -18.9513 -18.8182 -18.8182 -18.7372 -18.7372 -14.9866 -14.9866 -14.9866 -14.9866 -5.7985 -5.7985 -5.7669 -5.7669 -5.4987 -5.4987 -5.3662 -5.3662 -3.8928 -3.8928 -3.8789 -3.8789 -2.8033 -2.8033 -2.7701 -2.7701 -2.6704 -2.6704 -2.6049 -2.6049 -2.5318 -2.5318 -2.4454 -2.4454 -2.4033 -2.4033 -2.1559 -2.1559 -2.0642 -2.0642 -2.0378 -2.0378 -1.8241 -1.8241 -1.7269 -1.7269 -1.6861 -1.6861 -1.5067 -1.5067 -1.4794 -1.4794 -1.2697 -1.2697 -1.0227 -1.0227 -0.9919 -0.9919 -0.9341 -0.9341 -0.8134 -0.8134 -0.6911 -0.6911 -0.6115 -0.6115 -0.5965 -0.5965 -0.5616 -0.5616 -0.5311 -0.5311 -0.4119 -0.4119 -0.3004 -0.3004 -0.2683 -0.2683 -0.2101 -0.2101 -0.0731 -0.0731 -0.0349 -0.0349 -0.0154 -0.0154 0.0804 0.0804 0.1139 0.1139 0.2104 0.2104 0.2627 0.2627 0.3045 0.3045 0.3376 0.3376 0.4227 0.4227 0.4777 0.4777 0.5528 0.5528 0.6868 0.6868 1.4100 1.4100 1.8330 1.8330 2.0881 2.0881 2.1542 2.1542 7.2165 7.2165 7.3661 7.3661 7.6007 7.6007 7.7933 7.7933 8.1594 8.1594 8.8621 8.8621 9.0008 9.0008 9.0890 9.0890 9.2543 9.2543 9.3415 9.3415 9.9186 9.9186 9.9717 9.9717 10.2149 10.2149 10.3193 10.3193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7021 0.7330 ( 30274 PWs) bands (ev): -20.1267 -20.1267 -20.0831 -20.0831 -20.0410 -20.0410 -19.9953 -19.9953 -19.4762 -19.4762 -19.4730 -19.4730 -19.4448 -19.4448 -19.4388 -19.4388 -19.0520 -19.0520 -19.0414 -19.0414 -18.9673 -18.9673 -18.9567 -18.9567 -18.7939 -18.7939 -18.7631 -18.7631 -14.9922 -14.9922 -14.9922 -14.9922 -5.8006 -5.8006 -5.7884 -5.7884 -5.4307 -5.4307 -5.3846 -5.3846 -3.8985 -3.8985 -3.8734 -3.8734 -2.8239 -2.8239 -2.7932 -2.7932 -2.6171 -2.6171 -2.5495 -2.5495 -2.5209 -2.5209 -2.4539 -2.4539 -2.3894 -2.3894 -2.2805 -2.2805 -2.1951 -2.1951 -2.1607 -2.1607 -1.7419 -1.7419 -1.6791 -1.6791 -1.6400 -1.6400 -1.5736 -1.5736 -1.3341 -1.3341 -1.2292 -1.2292 -0.9487 -0.9487 -0.9070 -0.9070 -0.8596 -0.8596 -0.7652 -0.7652 -0.6719 -0.6719 -0.6351 -0.6351 -0.5871 -0.5871 -0.5713 -0.5713 -0.5033 -0.5033 -0.4373 -0.4373 -0.3183 -0.3183 -0.2756 -0.2756 -0.1918 -0.1918 -0.1670 -0.1670 -0.1352 -0.1352 -0.0989 -0.0989 0.0562 0.0562 0.1125 0.1125 0.1818 0.1818 0.2465 0.2465 0.3302 0.3302 0.3478 0.3478 0.4559 0.4559 0.4671 0.4671 0.5586 0.5586 0.6096 0.6096 1.6805 1.6805 1.8624 1.8624 2.0668 2.0668 2.0847 2.0847 7.1638 7.1638 7.2244 7.2244 7.4906 7.4906 7.6515 7.6515 8.3495 8.3495 8.6901 8.6901 8.9653 8.9653 9.1121 9.1121 9.2937 9.2937 9.4437 9.4437 9.8109 9.8109 9.8752 9.8752 9.9107 9.9107 10.0391 10.0391 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7021-0.7330 ( 30274 PWs) bands (ev): -20.1267 -20.1267 -20.0831 -20.0831 -20.0410 -20.0410 -19.9953 -19.9953 -19.4762 -19.4762 -19.4730 -19.4730 -19.4448 -19.4448 -19.4388 -19.4388 -19.0520 -19.0520 -19.0414 -19.0414 -18.9673 -18.9673 -18.9567 -18.9567 -18.7939 -18.7939 -18.7631 -18.7631 -14.9922 -14.9922 -14.9922 -14.9922 -5.8006 -5.8006 -5.7884 -5.7884 -5.4307 -5.4307 -5.3846 -5.3846 -3.8985 -3.8985 -3.8734 -3.8734 -2.8239 -2.8239 -2.7932 -2.7932 -2.6171 -2.6171 -2.5495 -2.5495 -2.5209 -2.5209 -2.4539 -2.4539 -2.3894 -2.3894 -2.2805 -2.2805 -2.1951 -2.1951 -2.1607 -2.1607 -1.7419 -1.7419 -1.6791 -1.6791 -1.6400 -1.6400 -1.5736 -1.5736 -1.3341 -1.3341 -1.2292 -1.2292 -0.9487 -0.9487 -0.9070 -0.9070 -0.8596 -0.8596 -0.7652 -0.7652 -0.6719 -0.6719 -0.6352 -0.6352 -0.5871 -0.5871 -0.5713 -0.5713 -0.5033 -0.5033 -0.4373 -0.4373 -0.3183 -0.3183 -0.2757 -0.2757 -0.1918 -0.1918 -0.1670 -0.1670 -0.1352 -0.1352 -0.0989 -0.0989 0.0562 0.0562 0.1126 0.1126 0.1818 0.1818 0.2465 0.2465 0.3302 0.3302 0.3478 0.3478 0.4559 0.4559 0.4671 0.4671 0.5586 0.5586 0.6096 0.6096 1.6805 1.6805 1.8624 1.8624 2.0668 2.0668 2.0847 2.0847 7.1638 7.1638 7.2244 7.2244 7.4906 7.4906 7.6515 7.6515 8.3495 8.3495 8.6901 8.6901 8.9653 8.9653 9.1122 9.1122 9.2937 9.2937 9.4436 9.4436 9.8109 9.8109 9.8752 9.8752 9.9107 9.9107 10.0391 10.0391 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7021-0.3665 ( 30289 PWs) bands (ev): -20.1694 -20.1694 -20.0856 -20.0856 -20.0571 -20.0571 -19.9684 -19.9684 -19.4690 -19.4690 -19.4581 -19.4581 -19.4351 -19.4351 -19.4226 -19.4226 -19.0634 -19.0634 -19.0338 -19.0338 -18.9819 -18.9819 -18.9512 -18.9512 -18.8182 -18.8182 -18.7372 -18.7372 -14.9866 -14.9866 -14.9866 -14.9866 -5.7985 -5.7985 -5.7669 -5.7669 -5.4987 -5.4987 -5.3662 -5.3662 -3.8928 -3.8928 -3.8789 -3.8789 -2.8033 -2.8033 -2.7701 -2.7701 -2.6704 -2.6704 -2.6049 -2.6049 -2.5318 -2.5318 -2.4454 -2.4454 -2.4033 -2.4033 -2.1559 -2.1559 -2.0642 -2.0642 -2.0379 -2.0379 -1.8241 -1.8241 -1.7269 -1.7269 -1.6861 -1.6861 -1.5067 -1.5067 -1.4794 -1.4794 -1.2697 -1.2697 -1.0227 -1.0227 -0.9919 -0.9919 -0.9341 -0.9341 -0.8134 -0.8134 -0.6911 -0.6911 -0.6115 -0.6115 -0.5965 -0.5965 -0.5616 -0.5616 -0.5311 -0.5311 -0.4119 -0.4119 -0.3004 -0.3004 -0.2683 -0.2683 -0.2101 -0.2101 -0.0731 -0.0731 -0.0349 -0.0349 -0.0154 -0.0154 0.0804 0.0804 0.1139 0.1139 0.2104 0.2104 0.2627 0.2627 0.3045 0.3045 0.3376 0.3376 0.4228 0.4228 0.4776 0.4776 0.5528 0.5528 0.6868 0.6868 1.4100 1.4100 1.8330 1.8330 2.0881 2.0881 2.1542 2.1542 7.2165 7.2165 7.3661 7.3661 7.6007 7.6007 7.7933 7.7933 8.1594 8.1594 8.8621 8.8621 9.0008 9.0008 9.0890 9.0890 9.2543 9.2543 9.3415 9.3415 9.9186 9.9186 9.9717 9.9717 10.2149 10.2149 10.3193 10.3193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6130 0.0004 ( 30242 PWs) bands (ev): -20.1871 -20.1871 -20.1038 -20.1038 -20.0497 -20.0497 -19.9609 -19.9609 -19.4645 -19.4645 -19.4492 -19.4492 -19.4272 -19.4272 -19.4142 -19.4142 -19.0624 -19.0624 -19.0436 -19.0436 -18.9711 -18.9711 -18.9617 -18.9617 -18.8270 -18.8270 -18.7272 -18.7272 -14.9832 -14.9832 -14.9831 -14.9831 -5.7850 -5.7850 -5.7658 -5.7658 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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 0.0000 0.0000 0.0000 0.0000 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9.7183 9.7183 9.9754 9.9754 10.1628 10.1628 10.4046 10.4046 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 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-0.6303 -0.6303 -0.5886 -0.5886 -0.5446 -0.5446 -0.5119 -0.5119 -0.4153 -0.4153 -0.3084 -0.3084 -0.2673 -0.2673 -0.1934 -0.1934 -0.0995 -0.0995 -0.0526 -0.0526 0.0001 0.0001 0.0677 0.0677 0.1538 0.1538 0.1774 0.1774 0.2361 0.2361 0.3076 0.3076 0.3224 0.3224 0.4333 0.4333 0.5080 0.5080 0.5607 0.5607 0.6798 0.6798 1.3313 1.3313 1.8913 1.8913 1.9658 1.9658 2.2605 2.2605 7.0493 7.0493 7.4255 7.4255 7.7931 7.7931 8.0703 8.0703 8.1992 8.1992 8.5427 8.5427 8.8160 8.8160 9.0170 9.0170 9.2245 9.2245 9.4504 9.4504 9.6711 9.6711 9.9611 9.9611 10.2059 10.2059 10.6947 10.6947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.1780 0.0008 ( 30306 PWs) bands (ev): -20.2295 -20.2295 -20.1536 -20.1536 -19.9793 -19.9793 -19.8871 -19.8871 -19.5447 -19.5447 -19.5087 -19.5087 -19.3886 -19.3886 -19.3579 -19.3579 -19.0599 -19.0599 -19.0584 -19.0584 -18.9751 -18.9751 -18.9680 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9.0800 9.0800 9.4489 9.4489 9.6841 9.6841 9.7837 9.7837 10.1935 10.1935 10.3042 10.3042 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 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-0.7762 -0.7762 -0.7108 -0.7108 -0.6912 -0.6912 -0.5690 -0.5690 -0.5168 -0.5168 -0.4645 -0.4645 -0.4106 -0.4106 -0.3381 -0.3381 -0.2093 -0.2093 -0.1648 -0.1648 -0.1240 -0.1240 -0.1030 -0.1030 0.0056 0.0056 0.1064 0.1064 0.1443 0.1443 0.1945 0.1945 0.2244 0.2244 0.2563 0.2563 0.3445 0.3445 0.4192 0.4192 0.5071 0.5071 0.6130 0.6130 0.6503 0.6503 1.2754 1.2754 1.8796 1.8796 1.9289 1.9289 2.3197 2.3197 6.9796 6.9796 7.4960 7.4960 7.9688 7.9688 8.1004 8.1004 8.3070 8.3070 8.5739 8.5739 8.6049 8.6049 8.7577 8.7577 9.2421 9.2421 9.4952 9.4952 9.6665 9.6665 9.9340 9.9340 10.0670 10.0670 10.3910 10.3910 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.1780 0.7339 ( 30333 PWs) bands (ev): -20.1446 -20.1446 -20.0673 -20.0673 -20.0640 -20.0640 -19.9819 -19.9819 -19.4915 -19.4915 -19.4574 -19.4574 -19.4431 -19.4431 -19.4108 -19.4108 -19.0486 -19.0486 -19.0481 -19.0481 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8.4905 8.4905 8.6969 8.6969 9.1081 9.1081 9.2140 9.2140 9.8288 9.8288 9.9657 9.9657 10.4621 10.4621 10.8529 10.8529 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.0935 ev ! total energy = -841.84517325 Ry Harris-Foulkes estimate = -841.84517321 Ry estimated scf accuracy < 9.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -454.08309369 Ry hartree contribution = 302.95825944 Ry xc contribution = -196.37504476 Ry ewald contribution = -494.34529423 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 51 iterations Writing output data file CsSb2F7.save init_run : 19.44s CPU 19.78s WALL ( 1 calls) electrons : 4045.07s CPU 4080.37s WALL ( 1 calls) Called by init_run: wfcinit : 18.51s CPU 18.73s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 3563.80s CPU 3589.35s WALL ( 51 calls) sum_band : 465.52s CPU 468.52s WALL ( 51 calls) v_of_rho : 0.61s CPU 0.61s WALL ( 52 calls) v_h : 0.06s CPU 0.05s WALL ( 52 calls) v_xc : 0.55s CPU 0.57s WALL ( 52 calls) newd : 14.46s CPU 14.49s WALL ( 52 calls) mix_rho : 0.57s CPU 0.58s WALL ( 51 calls) Called by c_bands: init_us_2 : 8.68s CPU 9.06s WALL ( 4326 calls) cegterg : 3440.23s CPU 3459.38s WALL ( 2142 calls) Called by sum_band: sum_band:bec : 17.20s CPU 17.21s WALL ( 2142 calls) addusdens : 3.59s CPU 3.61s WALL ( 51 calls) Called by *egterg: h_psi : 2389.96s CPU 2407.92s WALL ( 8430 calls) s_psi : 164.40s CPU 164.27s WALL ( 8430 calls) g_psi : 3.82s CPU 4.04s WALL ( 6246 calls) cdiaghg : 425.91s CPU 426.88s WALL ( 8388 calls) cegterg:over : 187.99s CPU 188.19s WALL ( 6246 calls) cegterg:upda : 139.44s CPU 139.44s WALL ( 6246 calls) cegterg:last : 53.39s CPU 53.39s WALL ( 2225 calls) cdiaghg:chol : 20.30s CPU 20.40s WALL ( 8388 calls) cdiaghg:inve : 15.81s CPU 15.98s WALL ( 8388 calls) cdiaghg:para : 33.60s CPU 33.59s WALL ( 16776 calls) Called by h_psi: h_psi:vloc : 2012.65s CPU 2030.74s WALL ( 8430 calls) h_psi:vnl : 365.55s CPU 365.45s WALL ( 8430 calls) add_vuspsi : 186.08s CPU 186.16s WALL ( 8430 calls) General routines calbec : 236.96s CPU 236.89s WALL ( 10572 calls) fft : 0.85s CPU 0.91s WALL ( 984 calls) fftw : 2274.32s CPU 2294.49s WALL ( 5028960 calls) Parallel routines fft_scatter : 1043.93s CPU 1053.38s WALL ( 5029944 calls) PWSCF : 1h 8m CPU 1h 9m WALL This run was terminated on: 15:41:22 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=