Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:39: 1 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 21 6 3216 1413 226 Max 39 22 7 3225 1434 239 Sum 1353 777 233 115865 51243 8293 bravais-lattice index = 14 lattice parameter (alat) = 7.2112 a.u. unit-cell volume = 1176.3693 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 5 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.211194 celldm(2)= 1.000000 celldm(3)= 3.137055 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 3.137055 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.318770 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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. # 5 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Tl 13.00 204.38330 Tl( 1.00) Cu 11.00 63.54600 Cu( 1.00) Sr 10.00 87.62000 Sr( 1.00) Y 11.00 88.90590 Y( 1.00) 16 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1062568), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1062568), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1062568), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1062568), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1062568), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1062568), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1062568), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1062568), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1062568), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1062568), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 115865 G-vectors FFT dimensions: ( 45, 45, 135) Smooth grid: 51243 G-vectors FFT dimensions: ( 32, 32, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.76 Mb ( 384, 130) NL pseudopotentials 0.88 Mb ( 192, 302) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 3221) G-vector shells 0.01 Mb ( 1594) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.05 Mb ( 384, 520) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 1.20 Mb ( 302, 2, 130) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 107.97828, renormalised to 108.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 75.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 total cpu time spent up to now is 17.5 secs total energy = -810.61496390 Ry Harris-Foulkes estimate = -814.28498085 Ry estimated scf accuracy < 4.59223909 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-03, avg # of iterations = 5.2 total cpu time spent up to now is 30.5 secs total energy = -810.09987222 Ry Harris-Foulkes estimate = -817.12866161 Ry estimated scf accuracy < 19.03027033 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-03, avg # of iterations = 4.9 total cpu time spent up to now is 42.7 secs total energy = -812.63655435 Ry Harris-Foulkes estimate = -814.10914072 Ry estimated scf accuracy < 9.90893018 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-03, avg # of iterations = 2.4 total cpu time spent up to now is 48.9 secs total energy = -813.30147410 Ry Harris-Foulkes estimate = -813.46509510 Ry estimated scf accuracy < 0.52358611 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-04, avg # of iterations = 6.3 total cpu time spent up to now is 60.7 secs total energy = -813.40722828 Ry Harris-Foulkes estimate = -813.43071345 Ry estimated scf accuracy < 0.08764979 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-05, avg # of iterations = 6.0 total cpu time spent up to now is 69.4 secs total energy = -813.40731289 Ry Harris-Foulkes estimate = -813.41874363 Ry estimated scf accuracy < 0.03686546 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-05, avg # of iterations = 5.3 total cpu time spent up to now is 79.0 secs total energy = -813.40971377 Ry Harris-Foulkes estimate = -813.41752226 Ry estimated scf accuracy < 0.02306668 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-05, avg # of iterations = 4.3 total cpu time spent up to now is 86.7 secs total energy = -813.41316411 Ry Harris-Foulkes estimate = -813.41371605 Ry estimated scf accuracy < 0.00241730 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-06, avg # of iterations = 7.3 total cpu time spent up to now is 99.2 secs total energy = -813.41349098 Ry Harris-Foulkes estimate = -813.41363224 Ry estimated scf accuracy < 0.00081209 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-07, avg # of iterations = 1.2 total cpu time spent up to now is 104.7 secs total energy = -813.41347092 Ry Harris-Foulkes estimate = -813.41352720 Ry estimated scf accuracy < 0.00023087 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-07, avg # of iterations = 3.0 total cpu time spent up to now is 111.5 secs total energy = -813.41350127 Ry Harris-Foulkes estimate = -813.41350667 Ry estimated scf accuracy < 0.00001979 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-08, avg # of iterations = 3.9 total cpu time spent up to now is 120.0 secs total energy = -813.41350260 Ry Harris-Foulkes estimate = -813.41350536 Ry estimated scf accuracy < 0.00000587 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-09, avg # of iterations = 3.8 total cpu time spent up to now is 128.3 secs total energy = -813.41350393 Ry Harris-Foulkes estimate = -813.41350403 Ry estimated scf accuracy < 0.00000027 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-10, avg # of iterations = 3.9 total cpu time spent up to now is 136.8 secs total energy = -813.41350399 Ry Harris-Foulkes estimate = -813.41350402 Ry estimated scf accuracy < 0.00000007 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-11, avg # of iterations = 3.5 total cpu time spent up to now is 144.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6361 PWs) bands (ev): -30.1889 -30.1889 -23.7232 -23.7232 -23.7153 -23.7153 -11.3736 -11.3736 -10.1792 -10.1792 -9.7488 -9.7488 -8.8004 -8.8004 -8.1956 -8.1956 -8.0896 -8.0896 -7.5903 -7.5903 -6.8180 -6.8180 -6.4428 -6.4428 -6.3812 -6.3812 -6.2180 -6.2180 -6.1664 -6.1664 -5.4114 -5.4114 -5.3761 -5.3761 -5.3744 -5.3744 -4.2953 -4.2953 -2.5066 -2.5066 -2.4038 -2.4038 -0.4623 -0.4623 -0.4132 -0.4132 -0.2833 -0.2833 3.5801 3.5801 4.9743 4.9743 5.5590 5.5590 5.6139 5.6139 5.6247 5.6247 5.9129 5.9129 5.9678 5.9678 6.5970 6.5970 6.6146 6.6146 6.7629 6.7629 7.0410 7.0410 7.3127 7.3127 7.4070 7.4070 7.5122 7.5122 7.5649 7.5649 7.7557 7.7557 7.8519 7.8519 8.1049 8.1049 8.1512 8.1512 8.2481 8.2481 8.3228 8.3228 8.6415 8.6415 8.6717 8.6717 8.7216 8.7216 9.5067 9.5067 9.5477 9.5477 9.5967 9.5967 9.6363 9.6363 9.6779 9.6779 9.8854 9.8854 10.1290 10.1290 11.0295 11.0295 13.2745 13.2745 13.5357 13.5357 13.7256 13.7256 13.8265 13.8265 15.3198 15.3198 15.6724 15.6724 16.1394 16.1394 16.5559 16.5559 16.6401 16.6403 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 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1063 ( 6390 PWs) bands (ev): -30.1889 -30.1889 -23.7232 -23.7232 -23.7153 -23.7153 -11.3737 -11.3737 -10.1797 -10.1797 -9.7488 -9.7488 -8.7998 -8.7998 -8.1479 -8.1479 -8.0964 -8.0964 -7.6896 -7.6896 -6.6751 -6.6751 -6.4539 -6.4539 -6.4428 -6.4428 -6.2151 -6.2151 -6.1664 -6.1664 -5.4382 -5.4382 -5.3762 -5.3762 -5.3743 -5.3743 -4.2829 -4.2829 -2.5066 -2.5066 -2.4036 -2.4036 -0.4623 -0.4623 -0.4127 -0.4127 -0.2833 -0.2833 3.5842 3.5842 4.9382 4.9382 5.5605 5.5605 5.6136 5.6136 5.6233 5.6233 5.9147 5.9147 5.9696 5.9696 6.5952 6.5952 6.6144 6.6144 6.7603 6.7603 7.1490 7.1490 7.3255 7.3255 7.4188 7.4188 7.5002 7.5002 7.5567 7.5567 7.7552 7.7552 7.7728 7.7728 8.1045 8.1045 8.1512 8.1512 8.2551 8.2551 8.3221 8.3221 8.6241 8.6241 8.7242 8.7242 8.7537 8.7537 9.4673 9.4673 9.5371 9.5371 9.6162 9.6162 9.6296 9.6296 9.6915 9.6915 9.7172 9.7172 10.1289 10.1289 11.2275 11.2275 13.1784 13.1784 13.3362 13.3362 13.4665 13.4665 14.4529 14.4529 15.4018 15.4018 15.4664 15.4664 16.1394 16.1394 16.5099 16.5099 16.7277 16.7280 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667-0.0000 ( 6368 PWs) bands (ev): -30.1851 -30.1851 -23.7163 -23.7163 -23.7086 -23.7086 -11.3801 -11.3801 -10.2035 -10.2035 -9.8423 -9.8423 -8.8566 -8.8566 -8.2157 -8.2157 -8.1269 -8.1269 -7.4181 -7.4181 -6.8122 -6.8122 -6.4574 -6.4574 -6.3459 -6.3459 -6.2401 -6.2401 -6.1310 -6.1310 -5.4144 -5.4144 -5.3531 -5.3531 -5.3195 -5.3195 -4.2787 -4.2787 -2.5054 -2.5054 -2.4112 -2.4112 -0.4635 -0.4635 -0.4207 -0.4207 -0.3060 -0.3060 3.3484 3.3484 4.9442 4.9442 5.5051 5.5051 5.5846 5.5846 5.7173 5.7173 5.8601 5.8601 5.9746 5.9746 6.4569 6.4569 6.6453 6.6453 6.7608 6.7608 6.7797 6.7797 7.2056 7.2056 7.3135 7.3135 7.5563 7.5563 7.6041 7.6041 7.6348 7.6348 7.7939 7.7939 7.7992 7.7992 7.9213 7.9213 8.5596 8.5596 8.6161 8.6161 8.6867 8.6867 8.8108 8.8108 8.8759 8.8759 8.9249 8.9249 8.9390 8.9390 9.5190 9.5190 9.6636 9.6636 9.8894 9.8894 10.0370 10.0370 10.4973 10.4973 11.2629 11.2629 13.7123 13.7123 13.9886 13.9886 14.1696 14.1696 14.2258 14.2258 15.7102 15.7102 15.9051 15.9051 16.0861 16.0861 16.1292 16.1292 16.3028 16.3028 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667 0.1063 ( 6383 PWs) bands (ev): -30.1851 -30.1851 -23.7164 -23.7164 -23.7086 -23.7086 -11.3801 -11.3801 -10.2040 -10.2040 -9.8423 -9.8423 -8.8561 -8.8561 -8.2162 -8.2162 -8.0995 -8.0995 -7.5035 -7.5035 -6.6956 -6.6956 -6.4690 -6.4690 -6.3839 -6.3839 -6.2319 -6.2319 -6.1375 -6.1375 -5.4329 -5.4329 -5.3516 -5.3516 -5.3206 -5.3206 -4.2707 -4.2707 -2.5054 -2.5054 -2.4111 -2.4111 -0.4635 -0.4635 -0.4203 -0.4203 -0.3060 -0.3060 3.3524 3.3524 4.9040 4.9040 5.5359 5.5359 5.5921 5.5921 5.7162 5.7162 5.8485 5.8485 5.9758 5.9758 6.4018 6.4018 6.6423 6.6423 6.6547 6.6547 7.0514 7.0514 7.2140 7.2140 7.2920 7.2920 7.5199 7.5199 7.5689 7.5689 7.6991 7.6991 7.7681 7.7681 7.7851 7.7851 7.8763 7.8763 8.5671 8.5671 8.6310 8.6310 8.6849 8.6849 8.8139 8.8139 8.8607 8.8607 8.9374 8.9374 9.0165 9.0165 9.4908 9.4908 9.6723 9.6723 9.7158 9.7158 10.0662 10.0662 10.4727 10.4727 11.4056 11.4056 13.7133 13.7133 13.7760 13.7760 13.9283 13.9283 14.7662 14.7662 15.7886 15.7886 15.8375 15.8375 15.9826 15.9827 16.0821 16.0821 16.4029 16.4029 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 6406 PWs) bands (ev): -30.1773 -30.1773 -23.7026 -23.7026 -23.6952 -23.6952 -11.4229 -11.4229 -10.2795 -10.2795 -9.8913 -9.8913 -8.9739 -8.9739 -8.4051 -8.4051 -8.0576 -8.0576 -7.0860 -7.0860 -6.8569 -6.8569 -6.5421 -6.5421 -6.3629 -6.3629 -6.1586 -6.1586 -6.0411 -6.0411 -5.4031 -5.4031 -5.3019 -5.3019 -5.2209 -5.2209 -4.2485 -4.2485 -2.5085 -2.5085 -2.4260 -2.4260 -0.4807 -0.4807 -0.4527 -0.4527 -0.3182 -0.3182 2.9720 2.9720 4.8743 4.8743 5.2317 5.2317 5.4512 5.4512 5.6766 5.6766 6.0095 6.0095 6.0619 6.0619 6.3494 6.3494 6.4446 6.4446 6.4955 6.4955 6.8167 6.8167 6.9296 6.9296 7.0646 7.0646 7.2299 7.2299 7.2478 7.2478 7.7054 7.7054 7.7487 7.7487 7.9147 7.9147 7.9288 7.9288 8.1716 8.1716 8.2472 8.2472 8.7551 8.7551 9.0178 9.0178 9.1496 9.1496 9.2242 9.2242 9.3002 9.3002 9.4425 9.4425 9.7380 9.7380 9.8620 9.8620 10.1377 10.1377 10.5324 10.5324 11.6858 11.6858 13.7263 13.7263 14.8400 14.8400 15.0309 15.0309 15.1227 15.1227 15.5364 15.5364 15.9807 15.9807 16.2046 16.2046 16.2564 16.2564 16.6223 16.6223 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.1063 ( 6389 PWs) bands (ev): -30.1773 -30.1773 -23.7026 -23.7026 -23.6951 -23.6951 -11.4230 -11.4230 -10.2796 -10.2796 -9.8914 -9.8914 -8.9753 -8.9753 -8.4024 -8.4024 -8.0446 -8.0446 -7.1569 -7.1569 -6.8372 -6.8372 -6.4628 -6.4628 -6.3504 -6.3504 -6.2181 -6.2181 -6.0266 -6.0266 -5.4159 -5.4159 -5.3047 -5.3047 -5.2194 -5.2194 -4.2437 -4.2437 -2.5085 -2.5085 -2.4260 -2.4260 -0.4807 -0.4807 -0.4526 -0.4526 -0.3181 -0.3181 2.9751 2.9751 4.8187 4.8187 5.3179 5.3179 5.4225 5.4225 5.7637 5.7637 6.0044 6.0044 6.0327 6.0327 6.0638 6.0638 6.4610 6.4610 6.6015 6.6015 6.9409 6.9409 7.0094 7.0094 7.0358 7.0358 7.2437 7.2437 7.2515 7.2515 7.6653 7.6653 7.7916 7.7916 7.9141 7.9141 7.9545 7.9545 8.0901 8.0901 8.2064 8.2064 8.7602 8.7602 9.0063 9.0063 9.1778 9.1778 9.2217 9.2217 9.3828 9.3828 9.4498 9.4498 9.7075 9.7075 9.7411 9.7411 10.1379 10.1379 10.5163 10.5163 11.7633 11.7633 13.7391 13.7391 14.8028 14.8028 14.9101 14.9101 15.2857 15.2857 15.4988 15.4988 15.9792 15.9792 16.1858 16.1858 16.4469 16.4469 16.6973 16.6973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 6436 PWs) bands (ev): -30.1734 -30.1734 -23.6957 -23.6957 -23.6884 -23.6884 -11.4598 -11.4598 -10.3123 -10.3123 -9.8760 -9.8760 -9.0335 -9.0335 -8.4978 -8.4978 -8.0216 -8.0216 -6.9303 -6.9303 -6.9119 -6.9119 -6.5705 -6.5705 -6.3740 -6.3740 -6.1101 -6.1101 -6.0013 -6.0013 -5.3926 -5.3926 -5.2738 -5.2738 -5.1746 -5.1746 -4.2348 -4.2348 -2.5129 -2.5129 -2.4333 -2.4333 -0.4948 -0.4948 -0.4790 -0.4790 -0.3080 -0.3080 2.8157 2.8157 4.8305 4.8305 5.1073 5.1073 5.3641 5.3641 5.4801 5.4801 6.1342 6.1342 6.1428 6.1428 6.3526 6.3526 6.4036 6.4036 6.5196 6.5196 6.7037 6.7037 6.8229 6.8229 6.8522 6.8522 7.0127 7.0127 7.3203 7.3203 7.4234 7.4234 7.5788 7.5788 7.8470 7.8470 8.0089 8.0089 8.0985 8.0985 8.3732 8.3732 8.9729 8.9729 9.1708 9.1708 9.2733 9.2733 9.2978 9.2978 9.4328 9.4328 9.6748 9.6748 9.7397 9.7397 9.8011 9.8011 10.0972 10.0972 10.3829 10.3829 12.4473 12.4473 12.5188 12.5188 14.8869 14.8869 15.5307 15.5307 15.7632 15.7632 15.9216 15.9216 15.9855 15.9855 16.2310 16.2310 16.5085 16.5085 16.9057 16.9058 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1063 ( 6416 PWs) bands (ev): -30.1734 -30.1734 -23.6957 -23.6957 -23.6884 -23.6884 -11.4598 -11.4598 -10.3124 -10.3124 -9.8762 -9.8762 -9.0369 -9.0369 -8.4912 -8.4912 -8.0124 -8.0124 -6.9875 -6.9875 -6.9434 -6.9434 -6.4498 -6.4498 -6.3554 -6.3554 -6.1826 -6.1826 -5.9796 -5.9796 -5.4072 -5.4072 -5.2819 -5.2819 -5.1689 -5.1689 -4.2293 -4.2293 -2.5129 -2.5129 -2.4333 -2.4333 -0.4949 -0.4949 -0.4791 -0.4791 -0.3080 -0.3080 2.8176 2.8176 4.7682 4.7682 5.2078 5.2078 5.3318 5.3318 5.5670 5.5670 5.8873 5.8873 6.1354 6.1354 6.3472 6.3472 6.4017 6.4017 6.5303 6.5303 6.8259 6.8259 6.8399 6.8399 6.9229 6.9229 7.0159 7.0159 7.3179 7.3179 7.3892 7.3892 7.6946 7.6946 7.8722 7.8722 7.9744 7.9744 8.0941 8.0941 8.2530 8.2530 8.9966 8.9966 9.1907 9.1907 9.2368 9.2368 9.3132 9.3132 9.4198 9.4198 9.6697 9.6697 9.6857 9.6857 9.8000 9.8000 10.1052 10.1052 10.3838 10.3838 12.4484 12.4484 12.5721 12.5721 14.8824 14.8824 15.4989 15.4989 15.8438 15.8438 15.9337 15.9337 16.0086 16.0086 16.2771 16.2771 16.4898 16.4899 16.8272 16.8272 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1667-0.0000 ( 6399 PWs) bands (ev): -30.1812 -30.1812 -23.7097 -23.7097 -23.7021 -23.7021 -11.3893 -11.3893 -10.1879 -10.1879 -9.9664 -9.9664 -8.8800 -8.8800 -8.2552 -8.2552 -8.0974 -8.0974 -7.2361 -7.2361 -6.8002 -6.8002 -6.4660 -6.4660 -6.3689 -6.3689 -6.2839 -6.2839 -6.1153 -6.1153 -5.4533 -5.4533 -5.3274 -5.3274 -5.2998 -5.2998 -4.2701 -4.2701 -2.4981 -2.4981 -2.4128 -2.4128 -0.4657 -0.4657 -0.4279 -0.4279 -0.2989 -0.2989 3.2818 3.2818 4.9124 4.9124 5.3394 5.3394 5.5344 5.5344 5.7617 5.7617 5.8551 5.8551 5.8888 5.8888 6.3947 6.3947 6.5102 6.5102 6.5228 6.5228 6.8485 6.8485 7.0377 7.0377 7.2131 7.2131 7.2243 7.2243 7.5274 7.5274 7.6905 7.6905 7.8588 7.8588 7.9301 7.9301 8.0087 8.0087 8.5917 8.5917 8.6241 8.6241 8.7690 8.7690 8.8234 8.8234 8.8348 8.8348 9.0613 9.0613 9.1299 9.1299 9.1458 9.1458 9.1813 9.1813 9.9433 9.9433 10.6145 10.6145 10.9308 10.9308 11.4120 11.4120 14.1193 14.1193 14.4335 14.4335 14.4463 14.4463 14.5279 14.5279 15.5355 15.5355 15.8683 15.8683 16.0129 16.0129 16.2037 16.2037 16.2636 16.2636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7187 0.7187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1667 0.1063 ( 6380 PWs) bands (ev): -30.1812 -30.1812 -23.7098 -23.7098 -23.7021 -23.7021 -11.3893 -11.3893 -10.1884 -10.1884 -9.9663 -9.9663 -8.8796 -8.8796 -8.2572 -8.2572 -8.0790 -8.0790 -7.3117 -7.3117 -6.6955 -6.6955 -6.4852 -6.4852 -6.3756 -6.3756 -6.2926 -6.2926 -6.1214 -6.1214 -5.4606 -5.4606 -5.3272 -5.3272 -5.3009 -5.3009 -4.2664 -4.2664 -2.4981 -2.4981 -2.4128 -2.4128 -0.4657 -0.4657 -0.4276 -0.4276 -0.2988 -0.2988 3.2866 3.2866 4.8495 4.8495 5.4274 5.4274 5.5168 5.5168 5.7596 5.7596 5.8591 5.8591 5.9132 5.9132 6.2371 6.2371 6.4295 6.4295 6.8028 6.8028 6.8266 6.8266 6.9938 6.9938 7.1969 7.1969 7.3008 7.3008 7.4492 7.4492 7.7131 7.7131 7.8511 7.8511 7.9092 7.9092 8.0283 8.0283 8.5931 8.5931 8.6246 8.6246 8.7689 8.7689 8.8182 8.8182 8.8439 8.8439 9.0778 9.0778 9.1286 9.1286 9.1626 9.1626 9.2376 9.2376 9.7510 9.7510 10.6159 10.6159 10.9298 10.9298 11.5424 11.5424 14.0878 14.0878 14.1844 14.1844 14.3873 14.3873 14.9229 14.9229 15.5514 15.5514 15.8349 15.8349 16.0571 16.0571 16.1149 16.1150 16.1884 16.1884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7335 0.7335 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.3333-0.0000 ( 6395 PWs) bands (ev): -30.1735 -30.1735 -23.6965 -23.6965 -23.6891 -23.6891 -11.4340 -11.4340 -10.2446 -10.2446 -10.0261 -10.0261 -8.9343 -8.9343 -8.3540 -8.3540 -8.0427 -8.0427 -6.9007 -6.9007 -6.8209 -6.8209 -6.5732 -6.5732 -6.4130 -6.4130 -6.2134 -6.2134 -6.0905 -6.0905 -5.4647 -5.4647 -5.3369 -5.3369 -5.2868 -5.2868 -4.2576 -4.2576 -2.4807 -2.4807 -2.4206 -2.4206 -0.4802 -0.4802 -0.4358 -0.4358 -0.2760 -0.2760 3.1050 3.1050 4.8224 4.8224 4.9593 4.9593 5.4166 5.4166 5.7549 5.7549 5.8530 5.8530 5.9012 5.9012 6.2647 6.2647 6.3402 6.3402 6.5097 6.5097 6.6199 6.6199 6.6384 6.6384 6.9388 6.9388 7.0323 7.0323 7.5848 7.5848 7.6524 7.6524 7.8835 7.8835 7.9328 7.9328 8.1658 8.1658 8.3754 8.3754 8.4495 8.4495 8.6599 8.6599 8.8209 8.8209 8.9148 8.9148 9.1340 9.1340 9.3232 9.3232 9.3695 9.3695 9.5513 9.5513 9.8984 9.8984 10.9251 10.9251 11.1813 11.1813 11.8390 11.8390 13.8307 13.8307 14.9847 14.9847 15.1679 15.1679 15.4397 15.4397 15.4848 15.4848 15.7126 15.7126 15.9206 15.9206 16.1210 16.1210 16.3585 16.3585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7948 0.7948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.3333 0.1063 ( 6397 PWs) bands (ev): -30.1735 -30.1735 -23.6965 -23.6965 -23.6891 -23.6891 -11.4340 -11.4340 -10.2447 -10.2447 -10.0262 -10.0262 -8.9353 -8.9353 -8.3519 -8.3519 -8.0355 -8.0355 -6.9669 -6.9669 -6.8013 -6.8013 -6.5202 -6.5202 -6.3792 -6.3792 -6.2751 -6.2751 -6.0737 -6.0737 -5.4679 -5.4679 -5.3378 -5.3378 -5.2864 -5.2864 -4.2569 -4.2569 -2.4807 -2.4807 -2.4206 -2.4206 -0.4802 -0.4802 -0.4356 -0.4356 -0.2759 -0.2759 3.1101 3.1101 4.6743 4.6743 5.1711 5.1711 5.3581 5.3581 5.8039 5.8039 5.8559 5.8559 5.9184 5.9184 6.0996 6.0996 6.3455 6.3455 6.4878 6.4878 6.5266 6.5266 6.8458 6.8458 6.8995 6.8995 7.1841 7.1841 7.4577 7.4577 7.6353 7.6353 7.8942 7.8942 7.9760 7.9760 8.1528 8.1528 8.3769 8.3769 8.4309 8.4309 8.6598 8.6598 8.8189 8.8189 8.9334 8.9334 9.1278 9.1278 9.3363 9.3363 9.4405 9.4405 9.5542 9.5542 9.7346 9.7346 10.9267 10.9267 11.1775 11.1775 11.9394 11.9394 13.8438 13.8438 14.9507 14.9507 15.1689 15.1689 15.4014 15.4014 15.4591 15.4591 15.6234 15.6234 15.9944 15.9944 16.2003 16.2003 16.2958 16.2958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7751 0.7751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.5000 0.0000 ( 6424 PWs) bands (ev): -30.1696 -30.1696 -23.6898 -23.6898 -23.6825 -23.6825 -11.4700 -11.4700 -10.2958 -10.2958 -9.9915 -9.9915 -8.9649 -8.9649 -8.4086 -8.4086 -8.0165 -8.0165 -6.8905 -6.8905 -6.7285 -6.7285 -6.6026 -6.6026 -6.4004 -6.4004 -6.1967 -6.1967 -6.0650 -6.0650 -5.4457 -5.4457 -5.3635 -5.3635 -5.2944 -5.2944 -4.2535 -4.2535 -2.4672 -2.4672 -2.4299 -2.4299 -0.4788 -0.4788 -0.4523 -0.4523 -0.2586 -0.2586 3.0027 3.0027 4.7543 4.7543 4.7922 4.7922 5.3472 5.3472 5.6535 5.6535 5.8882 5.8882 6.0823 6.0823 6.1133 6.1133 6.1979 6.1979 6.3693 6.3693 6.4530 6.4530 6.6976 6.6976 6.8896 6.8896 7.0702 7.0702 7.7237 7.7237 7.7335 7.7335 7.7472 7.7472 7.7720 7.7720 7.9872 7.9872 8.1688 8.1688 8.6204 8.6204 8.6679 8.6679 8.8256 8.8256 9.0699 9.0699 9.2422 9.2422 9.3037 9.3037 9.6714 9.6714 9.7211 9.7211 9.7358 9.7358 10.9598 10.9598 11.1568 11.1568 12.2044 12.2044 13.1489 13.1489 14.9475 14.9475 15.4444 15.4444 15.5645 15.5645 15.7434 15.7434 16.1362 16.1362 16.2266 16.2266 16.3864 16.3864 16.4935 16.4935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2319 0.2319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.5000 0.1063 ( 6416 PWs) bands (ev): -30.1696 -30.1696 -23.6899 -23.6899 -23.6825 -23.6825 -11.4700 -11.4700 -10.2958 -10.2958 -9.9917 -9.9917 -8.9675 -8.9675 -8.4032 -8.4032 -8.0115 -8.0115 -6.9167 -6.9167 -6.7870 -6.7870 -6.5187 -6.5187 -6.3601 -6.3601 -6.2501 -6.2501 -6.0540 -6.0540 -5.4478 -5.4478 -5.3736 -5.3736 -5.2883 -5.2883 -4.2519 -4.2519 -2.4672 -2.4672 -2.4299 -2.4299 -0.4788 -0.4788 -0.4522 -0.4522 -0.2586 -0.2586 3.0071 3.0071 4.5625 4.5625 5.0525 5.0525 5.2853 5.2853 5.7083 5.7083 5.8943 5.8943 6.0130 6.0130 6.0882 6.0882 6.1890 6.1890 6.2931 6.2931 6.3812 6.3812 6.8316 6.8316 7.0270 7.0270 7.1538 7.1538 7.4501 7.4501 7.6074 7.6074 7.8578 7.8578 7.9054 7.9054 7.9905 7.9905 8.2046 8.2046 8.5984 8.5984 8.6407 8.6407 8.8222 8.8222 9.0762 9.0762 9.2861 9.2861 9.3294 9.3294 9.5813 9.5813 9.6753 9.6753 9.7376 9.7376 10.9628 10.9628 11.1542 11.1542 12.3002 12.3002 13.1500 13.1500 14.9288 14.9288 15.3649 15.3649 15.5633 15.5633 15.7588 15.7588 16.1731 16.1731 16.1929 16.1929 16.3796 16.3796 16.5434 16.5434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1960 0.1960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3333-0.0000 ( 6429 PWs) bands (ev): -30.1658 -30.1658 -23.6842 -23.6842 -23.6769 -23.6769 -11.4756 -11.4756 -10.3002 -10.3002 -10.0840 -10.0840 -8.8534 -8.8534 -8.2492 -8.2492 -8.0224 -8.0224 -6.7892 -6.7892 -6.6871 -6.6871 -6.6721 -6.6721 -6.4470 -6.4470 -6.2120 -6.2120 -6.1658 -6.1658 -5.5348 -5.5348 -5.4491 -5.4491 -5.4363 -5.4363 -4.2797 -4.2797 -2.4414 -2.4414 -2.3944 -2.3944 -0.4649 -0.4649 -0.4254 -0.4254 -0.1748 -0.1748 3.3837 3.3837 4.4300 4.4300 4.6087 4.6087 5.3187 5.3187 5.7199 5.7199 5.7986 5.7986 5.8401 5.8401 5.9062 5.9062 6.0111 6.0111 6.0228 6.0228 6.6315 6.6315 6.7928 6.7928 6.8219 6.8219 6.9874 6.9874 7.7154 7.7154 7.7310 7.7310 7.7523 7.7523 7.9552 7.9552 8.0461 8.0461 8.3944 8.3944 8.6256 8.6256 8.8060 8.8060 9.0733 9.0733 9.1548 9.1548 9.2476 9.2476 9.2578 9.2578 9.3998 9.3998 9.4982 9.4982 9.8358 9.8358 11.7075 11.7075 11.7696 11.7696 11.8567 11.8567 14.1555 14.1555 14.9920 14.9920 15.1205 15.1205 15.2539 15.2539 15.5838 15.5838 15.8544 15.8544 15.9279 15.9279 16.4475 16.4475 16.6105 16.6106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3333 0.1063 ( 6412 PWs) bands (ev): -30.1658 -30.1658 -23.6842 -23.6842 -23.6769 -23.6769 -11.4756 -11.4756 -10.3001 -10.3001 -10.0842 -10.0842 -8.8541 -8.8541 -8.2475 -8.2475 -8.0200 -8.0200 -6.8003 -6.8003 -6.7182 -6.7182 -6.6198 -6.6198 -6.4371 -6.4371 -6.3088 -6.3088 -6.0912 -6.0912 -5.5430 -5.5430 -5.4503 -5.4503 -5.4258 -5.4258 -4.2814 -4.2814 -2.4414 -2.4414 -2.3944 -2.3944 -0.4649 -0.4649 -0.4252 -0.4252 -0.1747 -0.1747 3.4013 3.4013 4.2403 4.2403 4.8559 4.8559 5.2507 5.2507 5.6980 5.6980 5.8011 5.8011 5.8350 5.8350 5.8951 5.8951 5.9737 5.9737 6.1657 6.1657 6.4078 6.4078 6.7935 6.7935 7.0223 7.0223 7.0821 7.0821 7.4529 7.4529 7.6681 7.6681 7.8853 7.8853 7.9381 7.9381 8.0783 8.0783 8.4681 8.4681 8.6448 8.6448 8.7657 8.7657 9.0768 9.0768 9.1651 9.1651 9.2513 9.2513 9.3116 9.3116 9.4015 9.4015 9.4652 9.4652 9.6906 9.6906 11.7075 11.7075 11.8556 11.8556 11.9331 11.9331 14.1600 14.1600 14.8604 14.8604 15.0318 15.0318 15.2788 15.2788 15.4859 15.4859 15.7302 15.7302 16.2977 16.2977 16.5221 16.5221 16.5558 16.5559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5000 0.0000 ( 6430 PWs) bands (ev): -30.1620 -30.1620 -23.6781 -23.6781 -23.6708 -23.6708 -11.5070 -11.5070 -10.3706 -10.3706 -10.0341 -10.0341 -8.8122 -8.8122 -8.1969 -8.1969 -8.0145 -8.0145 -6.8296 -6.8296 -6.7460 -6.7460 -6.6705 -6.6705 -6.3140 -6.3140 -6.2387 -6.2387 -6.1674 -6.1674 -5.5586 -5.5586 -5.5313 -5.5313 -5.4970 -5.4970 -4.2932 -4.2932 -2.4348 -2.4348 -2.3687 -2.3687 -0.4445 -0.4445 -0.4343 -0.4343 -0.1180 -0.1180 3.5039 3.5039 4.2196 4.2196 4.4497 4.4497 5.2795 5.2795 5.4319 5.4319 5.7956 5.7956 5.8113 5.8113 5.8564 5.8564 5.9511 5.9511 6.1583 6.1583 6.5637 6.5637 6.7032 6.7032 6.8451 6.8451 6.8942 6.8942 7.6650 7.6650 7.7057 7.7057 7.8030 7.8030 7.8674 7.8674 7.9514 7.9514 8.3456 8.3456 8.7771 8.7771 8.8958 8.8958 9.1172 9.1172 9.2368 9.2368 9.3276 9.3276 9.4371 9.4371 9.5093 9.5093 9.6183 9.6183 9.7104 9.7104 11.6188 11.6188 11.9532 11.9532 12.0521 12.0521 14.2453 14.2453 14.9790 14.9790 15.0389 15.0389 15.1115 15.1115 15.5640 15.5640 15.9658 15.9658 16.1239 16.1239 16.6253 16.6253 17.0145 17.0145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5000 0.1063 ( 6408 PWs) bands (ev): -30.1620 -30.1620 -23.6781 -23.6781 -23.6707 -23.6707 -11.5070 -11.5070 -10.3706 -10.3706 -10.0343 -10.0343 -8.8131 -8.8131 -8.1942 -8.1942 -8.0129 -8.0129 -6.8761 -6.8761 -6.7164 -6.7164 -6.6065 -6.6065 -6.4206 -6.4206 -6.2302 -6.2302 -6.1172 -6.1172 -5.5675 -5.5675 -5.5382 -5.5382 -5.4835 -5.4835 -4.2927 -4.2927 -2.4347 -2.4347 -2.3687 -2.3687 -0.4445 -0.4445 -0.4340 -0.4340 -0.1180 -0.1180 3.5404 3.5404 4.0214 4.0214 4.6688 4.6688 5.2299 5.2299 5.4049 5.4049 5.7690 5.7690 5.8103 5.8103 5.8597 5.8597 6.0234 6.0234 6.1642 6.1642 6.4633 6.4633 6.7499 6.7499 6.8238 6.8238 7.0258 7.0258 7.5437 7.5437 7.5809 7.5809 7.8854 7.8854 7.9223 7.9223 7.9483 7.9483 8.4658 8.4658 8.7605 8.7605 8.8425 8.8425 9.1704 9.1704 9.2440 9.2440 9.3184 9.3184 9.4308 9.4308 9.4493 9.4493 9.5132 9.5132 9.7068 9.7068 11.8087 11.8087 11.9533 11.9533 12.0522 12.0522 14.2401 14.2401 14.6982 14.6982 15.0660 15.0660 15.1389 15.1389 15.4518 15.4518 16.2073 16.2073 16.2394 16.2394 16.6333 16.6333 16.8956 16.8956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 6392 PWs) bands (ev): -30.1582 -30.1582 -23.6722 -23.6722 -23.6648 -23.6648 -11.5349 -11.5349 -10.4364 -10.4364 -9.9929 -9.9929 -8.7258 -8.7258 -8.0497 -8.0497 -8.0311 -8.0311 -6.8543 -6.8543 -6.7986 -6.7986 -6.7792 -6.7792 -6.3513 -6.3513 -6.1561 -6.1561 -6.1474 -6.1474 -5.6664 -5.6664 -5.5888 -5.5888 -5.5335 -5.5335 -4.3156 -4.3156 -2.4347 -2.4347 -2.3239 -2.3239 -0.4336 -0.4336 -0.4249 -0.4249 -0.0369 -0.0369 3.6536 3.6536 4.2411 4.2411 4.3383 4.3383 5.1600 5.1600 5.2144 5.2144 5.6011 5.6011 5.7096 5.7096 5.8237 5.8237 5.8349 5.8349 5.9125 5.9125 6.6515 6.6515 6.6527 6.6527 6.8044 6.8044 6.8179 6.8179 7.7504 7.7504 7.7581 7.7581 7.8150 7.8150 7.8609 7.8609 7.9313 7.9313 8.3042 8.3042 9.0712 9.0712 9.2132 9.2132 9.2528 9.2528 9.2936 9.2936 9.3132 9.3132 9.3622 9.3622 9.4534 9.4534 9.6942 9.6942 9.8313 9.8313 11.3285 11.3285 12.3192 12.3192 12.4058 12.4058 14.5554 14.5554 14.8235 14.8235 15.0188 15.0188 15.1933 15.1933 15.2016 15.2016 15.6229 15.6229 16.2701 16.2701 16.8323 16.8323 17.0676 17.0676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1063 ( 6400 PWs) bands (ev): -30.1582 -30.1582 -23.6722 -23.6722 -23.6648 -23.6648 -11.5349 -11.5349 -10.4364 -10.4364 -9.9931 -9.9931 -8.7258 -8.7258 -8.0497 -8.0497 -8.0292 -8.0292 -6.9211 -6.9211 -6.7791 -6.7791 -6.6681 -6.6681 -6.4711 -6.4711 -6.1566 -6.1566 -6.0831 -6.0831 -5.6635 -5.6635 -5.5914 -5.5914 -5.5466 -5.5466 -4.3115 -4.3115 -2.4347 -2.4347 -2.3239 -2.3239 -0.4331 -0.4331 -0.4248 -0.4248 -0.0369 -0.0369 3.6825 3.6825 4.0334 4.0334 4.5577 4.5577 5.1253 5.1253 5.1826 5.1826 5.5971 5.5971 5.7101 5.7101 5.8237 5.8237 5.8452 5.8452 5.9460 5.9460 6.6499 6.6499 6.6568 6.6568 6.8061 6.8061 6.8250 6.8250 7.6880 7.6880 7.7053 7.7053 7.8788 7.8788 7.8891 7.8891 7.9347 7.9347 8.4644 8.4644 8.9000 8.9000 9.1937 9.1937 9.2184 9.2184 9.2528 9.2528 9.3001 9.3001 9.3635 9.3635 9.4519 9.4519 9.6809 9.6809 9.8313 9.8313 11.5669 11.5669 12.3192 12.3192 12.4058 12.4058 14.3952 14.3952 14.6343 14.6343 15.0135 15.0135 15.2165 15.2165 15.2242 15.2242 15.9601 15.9601 16.3456 16.3456 16.7193 16.7193 16.7897 16.7898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.9435 ev ! total energy = -813.41350399 Ry Harris-Foulkes estimate = -813.41350400 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -218.38729732 Ry hartree contribution = 199.14416835 Ry xc contribution = -228.88689812 Ry ewald contribution = -565.28300023 Ry smearing contrib. (-TS) = -0.00047668 Ry convergence has been achieved in 15 iterations Writing output data file Sr2YTlCu2O7.save init_run : 3.13s CPU 3.28s WALL ( 1 calls) electrons : 134.47s CPU 136.46s WALL ( 1 calls) Called by init_run: wfcinit : 2.37s CPU 2.41s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 116.51s CPU 118.25s WALL ( 15 calls) sum_band : 14.80s CPU 14.99s WALL ( 15 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.08s CPU 0.08s WALL ( 16 calls) newd : 3.11s CPU 3.16s WALL ( 16 calls) mix_rho : 0.07s CPU 0.07s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.34s WALL ( 620 calls) cegterg : 112.46s CPU 113.75s WALL ( 300 calls) Called by sum_band: sum_band:bec : 2.48s CPU 2.47s WALL ( 300 calls) addusdens : 2.77s CPU 2.79s WALL ( 15 calls) Called by *egterg: h_psi : 45.88s CPU 46.73s WALL ( 1680 calls) s_psi : 6.99s CPU 7.06s WALL ( 1680 calls) g_psi : 0.15s CPU 0.14s WALL ( 1360 calls) cdiaghg : 44.99s CPU 45.36s WALL ( 1660 calls) cegterg:over : 5.43s CPU 5.62s WALL ( 1360 calls) cegterg:upda : 5.09s CPU 5.11s WALL ( 1360 calls) cegterg:last : 1.65s CPU 1.65s WALL ( 300 calls) cdiaghg:chol : 2.94s CPU 2.81s WALL ( 1660 calls) cdiaghg:inve : 1.98s CPU 2.11s WALL ( 1660 calls) cdiaghg:para : 3.85s CPU 3.83s WALL ( 3320 calls) Called by h_psi: h_psi:vloc : 31.27s CPU 32.10s WALL ( 1680 calls) h_psi:vnl : 14.29s CPU 14.38s WALL ( 1680 calls) add_vuspsi : 7.47s CPU 7.47s WALL ( 1680 calls) General routines calbec : 9.38s CPU 9.50s WALL ( 1980 calls) fft : 0.19s CPU 0.18s WALL ( 480 calls) ffts : 0.02s CPU 0.02s WALL ( 124 calls) fftw : 33.95s CPU 34.85s WALL ( 485308 calls) interpolate : 0.08s CPU 0.07s WALL ( 124 calls) Parallel routines fft_scatter : 15.88s CPU 16.46s WALL ( 485912 calls) PWSCF : 2m24.27s CPU 2m28.45s WALL This run was terminated on: 17:41:29 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=