Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:57: 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 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 62 44 12 1927 1149 177 Max 63 45 13 1932 1164 180 Sum 2233 1585 451 69473 41655 6423 bravais-lattice index = 14 lattice parameter (alat) = 10.0539 a.u. unit-cell volume = 718.5928 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 90.00 number of Kohn-Sham states= 108 kinetic-energy cutoff = 57.0000 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)= 10.053855 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Ir read from file: /users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd4c837ca97213b67411386bdf0d9b77 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Ir 17.00 192.21700 Ir( 1.00) Y 11.00 88.90590 Y( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 1.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 69473 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 41655 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.52 Mb ( 314, 108) NL pseudopotentials 0.49 Mb ( 157, 204) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1928) G-vector shells 0.00 Mb ( 465) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.07 Mb ( 314, 432) Each subspace H/S matrix 0.18 Mb ( 108, 108) Each matrix 0.67 Mb ( 204, 2, 108) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 89.99125, renormalised to 90.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 45.6 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.27E-04, avg # of iterations = 4.0 total cpu time spent up to now is 26.5 secs total energy = -1068.38872214 Ry Harris-Foulkes estimate = -1068.45931556 Ry estimated scf accuracy < 0.12225992 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-04, avg # of iterations = 2.2 total cpu time spent up to now is 37.3 secs total energy = -1068.41176940 Ry Harris-Foulkes estimate = -1068.41676453 Ry estimated scf accuracy < 0.00790852 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.79E-06, avg # of iterations = 3.5 total cpu time spent up to now is 49.5 secs total energy = -1068.41145095 Ry Harris-Foulkes estimate = -1068.41673821 Ry estimated scf accuracy < 0.01492491 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.79E-06, avg # of iterations = 2.9 total cpu time spent up to now is 59.9 secs total energy = -1068.41430923 Ry Harris-Foulkes estimate = -1068.41469903 Ry estimated scf accuracy < 0.00159562 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-06, avg # of iterations = 2.0 total cpu time spent up to now is 68.6 secs total energy = -1068.41450581 Ry Harris-Foulkes estimate = -1068.41451209 Ry estimated scf accuracy < 0.00001424 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-08, avg # of iterations = 3.3 total cpu time spent up to now is 79.9 secs total energy = -1068.41450222 Ry Harris-Foulkes estimate = -1068.41452718 Ry estimated scf accuracy < 0.00011839 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-08, avg # of iterations = 3.0 total cpu time spent up to now is 90.2 secs total energy = -1068.41451437 Ry Harris-Foulkes estimate = -1068.41451443 Ry estimated scf accuracy < 0.00000048 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-10, avg # of iterations = 2.7 total cpu time spent up to now is 100.2 secs total energy = -1068.41451447 Ry Harris-Foulkes estimate = -1068.41451449 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-11, avg # of iterations = 2.0 total cpu time spent up to now is 108.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5161 PWs) bands (ev): -72.3485 -72.3485 -72.2894 -72.2894 -72.2894 -72.2894 -72.2894 -72.2894 -39.2030 -39.2030 -39.1938 -39.1938 -39.1938 -39.1938 -39.0400 -39.0400 -26.1008 -26.1008 -25.8726 -25.8726 -25.7879 -25.7879 -25.7879 -25.7879 -25.4302 -25.4302 -25.4302 -25.4302 -25.3504 -25.3504 -25.3504 -25.3504 -22.6068 -22.6068 -22.4646 -22.4646 -3.7844 -3.7844 -3.4382 -3.4382 -2.3970 -2.3970 -2.3970 -2.3970 -1.9891 -1.9891 -1.9891 -1.9891 10.5443 10.5443 13.1510 13.1510 13.5540 13.5540 13.6556 13.6556 13.6556 13.6556 15.0159 15.0159 15.0159 15.0159 15.3160 15.3160 15.3160 15.3160 15.7323 15.7323 18.2157 18.2157 18.2157 18.2157 18.6784 18.6784 18.6784 18.6784 18.6970 18.6970 18.6970 18.6970 18.7846 18.7846 19.2329 19.2329 19.2329 19.2329 19.2872 19.2872 19.4783 19.4783 19.6453 19.6453 19.6453 19.6453 20.4732 20.4732 21.6575 21.6575 21.9264 21.9264 21.9264 21.9264 22.2078 22.2078 22.5556 22.5556 22.5556 22.5556 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 0.9979 0.9979 0.0022 0.0022 0.0022 0.0022 0.0000 0.0000 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 0.2041 ( 5183 PWs) bands (ev): -72.3455 -72.3455 -72.2924 -72.2924 -72.2894 -72.2894 -72.2894 -72.2894 -39.2011 -39.2011 -39.1939 -39.1939 -39.1878 -39.1878 -39.0475 -39.0475 -26.0791 -26.0791 -25.8631 -25.8631 -25.7860 -25.7860 -25.7653 -25.7653 -25.4482 -25.4482 -25.4327 -25.4327 -25.3874 -25.3874 -25.3566 -25.3566 -22.5984 -22.5984 -22.4718 -22.4718 -3.7694 -3.7694 -3.4659 -3.4659 -2.4052 -2.4052 -2.3609 -2.3609 -2.0178 -2.0178 -1.9790 -1.9790 10.8372 10.8372 13.3752 13.3752 13.6925 13.6925 13.7858 13.7858 13.8173 13.8173 15.0764 15.0764 15.1207 15.1207 15.2389 15.2389 15.3807 15.3807 15.7479 15.7479 17.7802 17.7802 17.8278 17.8278 18.1070 18.1070 18.2084 18.2084 18.4529 18.4529 18.7519 18.7519 18.8290 18.8290 18.8855 18.8855 19.2002 19.2002 19.2869 19.2869 19.4987 19.4987 19.7817 19.7817 19.8975 19.8975 20.1398 20.1398 21.6210 21.6210 21.7823 21.7823 21.9369 21.9369 22.1744 22.1744 22.5272 22.5272 23.0242 23.0242 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 0.9907 0.9907 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4082 ( 5237 PWs) bands (ev): -72.3385 -72.3385 -72.2995 -72.2995 -72.2895 -72.2895 -72.2895 -72.2895 -39.1999 -39.1999 -39.1939 -39.1939 -39.1696 -39.1696 -39.0664 -39.0664 -26.0375 -26.0375 -25.8330 -25.8330 -25.7713 -25.7713 -25.7051 -25.7051 -25.5037 -25.5037 -25.4933 -25.4933 -25.4260 -25.4260 -25.3644 -25.3644 -22.5787 -22.5787 -22.4890 -22.4890 -3.7334 -3.7334 -3.5273 -3.5273 -2.4204 -2.4204 -2.2824 -2.2824 -2.0789 -2.0789 -1.9602 -1.9602 11.5386 11.5386 13.8098 13.8098 14.0539 14.0539 14.1592 14.1592 14.2316 14.2316 14.8835 14.8835 15.3640 15.3640 15.4532 15.4532 15.7253 15.7253 15.9506 15.9506 16.8124 16.8124 17.0992 17.0992 17.1748 17.1748 17.3249 17.3249 17.4841 17.4841 17.7658 17.7658 18.5851 18.5851 18.6454 18.6454 19.1057 19.1057 19.2277 19.2277 19.5585 19.5585 20.1752 20.1752 20.4809 20.4809 20.7469 20.7469 21.2528 21.2528 21.2701 21.2701 21.8567 21.8567 22.3663 22.3663 22.7642 22.7642 23.2140 23.2140 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 0.5664 0.5664 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6124 ( 5210 PWs) bands (ev): -72.3337 -72.3337 -72.3043 -72.3043 -72.2895 -72.2895 -72.2895 -72.2895 -39.1995 -39.1995 -39.1938 -39.1938 -39.1566 -39.1566 -39.0790 -39.0790 -26.0192 -26.0192 -25.8172 -25.8172 -25.7352 -25.7352 -25.6516 -25.6516 -25.5678 -25.5678 -25.5563 -25.5563 -25.4279 -25.4279 -25.3667 -25.3667 -22.5656 -22.5656 -22.5008 -22.5008 -3.7082 -3.7082 -3.5654 -3.5654 -2.4274 -2.4274 -2.2329 -2.2329 -2.1183 -2.1183 -1.9514 -1.9514 11.9702 11.9702 14.2083 14.2083 14.3260 14.3260 14.3501 14.3501 14.4792 14.4792 14.7765 14.7765 15.5906 15.5906 15.9215 15.9215 15.9864 15.9864 16.0460 16.0460 16.3410 16.3410 16.3431 16.3431 16.5225 16.5225 16.5805 16.5805 16.9202 16.9202 17.4087 17.4087 18.5086 18.5086 18.5980 18.5980 19.0255 19.0255 19.2570 19.2570 19.5801 19.5801 20.4664 20.4664 20.6577 20.6577 20.8336 20.8336 21.1265 21.1265 21.3381 21.3381 21.8165 21.8165 22.4944 22.4944 22.7418 22.7418 22.8995 22.8995 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 0.2117 0.2117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0680 ( 5183 PWs) bands (ev): -72.3455 -72.3455 -72.2924 -72.2924 -72.2895 -72.2895 -72.2894 -72.2894 -39.2011 -39.2011 -39.1939 -39.1939 -39.1878 -39.1878 -39.0475 -39.0475 -26.0791 -26.0791 -25.8631 -25.8631 -25.7860 -25.7860 -25.7653 -25.7653 -25.4482 -25.4482 -25.4327 -25.4327 -25.3874 -25.3874 -25.3566 -25.3566 -22.5984 -22.5984 -22.4718 -22.4718 -3.7694 -3.7694 -3.4659 -3.4659 -2.4052 -2.4052 -2.3609 -2.3609 -2.0178 -2.0178 -1.9790 -1.9790 10.8372 10.8372 13.3752 13.3752 13.6925 13.6925 13.7858 13.7858 13.8173 13.8173 15.0764 15.0764 15.1207 15.1207 15.2389 15.2389 15.3807 15.3807 15.7479 15.7479 17.7802 17.7802 17.8278 17.8278 18.1070 18.1070 18.2084 18.2084 18.4529 18.4529 18.7519 18.7519 18.8290 18.8290 18.8855 18.8855 19.2002 19.2002 19.2869 19.2869 19.4987 19.4987 19.7817 19.7817 19.8975 19.8975 20.1398 20.1398 21.6210 21.6210 21.7823 21.7823 21.9369 21.9369 22.1744 22.1744 22.5272 22.5272 23.0242 23.0242 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 0.9907 0.9907 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.1361 ( 5213 PWs) bands (ev): -72.3445 -72.3445 -72.2935 -72.2935 -72.2895 -72.2895 -72.2895 -72.2895 -39.2005 -39.2005 -39.1942 -39.1942 -39.1855 -39.1855 -39.0504 -39.0504 -26.0703 -26.0703 -25.8645 -25.8645 -25.7709 -25.7709 -25.7697 -25.7697 -25.4487 -25.4487 -25.4388 -25.4388 -25.3794 -25.3794 -25.3790 -25.3790 -22.5956 -22.5956 -22.4742 -22.4742 -3.7643 -3.7643 -3.4748 -3.4748 -2.3835 -2.3835 -2.3767 -2.3767 -2.0071 -2.0071 -1.9929 -1.9929 10.9394 10.9394 13.4655 13.4655 13.6151 13.6151 13.8823 13.8823 13.9342 13.9342 15.0774 15.0774 15.1092 15.1092 15.2708 15.2708 15.4259 15.4259 15.7854 15.7854 17.6164 17.6164 17.7944 17.7944 17.9886 17.9886 18.1963 18.1963 18.4478 18.4478 18.4601 18.4601 18.6576 18.6576 18.9375 18.9375 19.0740 19.0740 19.3357 19.3357 19.5849 19.5849 19.6106 19.6106 19.9553 19.9553 20.0308 20.0308 21.5834 21.5834 21.7466 21.7466 21.9435 21.9435 22.4507 22.4507 22.4531 22.4531 23.2061 23.2061 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 0.1587 0.1587 0.0276 0.0276 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.3402 ( 5227 PWs) bands (ev): -72.3385 -72.3385 -72.2995 -72.2995 -72.2895 -72.2895 -72.2895 -72.2895 -39.1994 -39.1994 -39.1943 -39.1943 -39.1698 -39.1698 -39.0664 -39.0664 -26.0307 -26.0307 -25.8489 -25.8489 -25.7655 -25.7655 -25.7139 -25.7139 -25.5036 -25.5036 -25.4562 -25.4562 -25.4291 -25.4291 -25.3864 -25.3864 -22.5791 -22.5791 -22.4886 -22.4886 -3.7347 -3.7347 -3.5246 -3.5246 -2.4066 -2.4066 -2.3080 -2.3080 -2.0570 -2.0570 -1.9717 -1.9717 11.5375 11.5375 13.7221 13.7221 13.9307 13.9307 14.2341 14.2341 14.2980 14.2980 14.9848 14.9848 15.2262 15.2262 15.4547 15.4547 15.6782 15.6782 15.9932 15.9932 16.9487 16.9487 17.1457 17.1457 17.3501 17.3501 17.4708 17.4708 17.6261 17.6261 17.9085 17.9085 18.2816 18.2816 18.5878 18.5878 18.9031 18.9031 19.2235 19.2235 19.5122 19.5122 19.8947 19.8947 20.1699 20.1699 20.5253 20.5253 21.4250 21.4250 21.8028 21.8028 22.0156 22.0156 22.0638 22.0638 22.7169 22.7169 23.9398 23.9398 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 0.9751 0.9751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.6804 ( 5229 PWs) bands (ev): -72.3318 -72.3318 -72.3063 -72.3063 -72.2895 -72.2895 -72.2895 -72.2895 -39.1989 -39.1989 -39.1942 -39.1942 -39.1517 -39.1517 -39.0842 -39.0842 -26.0030 -26.0030 -25.8188 -25.8188 -25.7466 -25.7466 -25.6385 -25.6385 -25.5883 -25.5883 -25.5237 -25.5237 -25.4356 -25.4356 -25.3899 -25.3899 -22.5614 -22.5614 -22.5047 -22.5047 -3.7018 -3.7018 -3.5745 -3.5745 -2.4266 -2.4266 -2.2286 -2.2286 -2.1206 -2.1206 -1.9518 -1.9518 12.1676 12.1676 14.0434 14.0434 14.3591 14.3591 14.5166 14.5166 14.7187 14.7187 14.8421 14.8421 15.4538 15.4538 15.6594 15.6594 15.8866 15.8866 16.1586 16.1586 16.2067 16.2067 16.4742 16.4742 16.5324 16.5324 16.7709 16.7709 17.0569 17.0569 17.4522 17.4522 18.2233 18.2233 18.4749 18.4749 18.8433 18.8433 18.9846 18.9846 19.3863 19.3863 20.2979 20.2979 20.4806 20.4806 20.8819 20.8819 21.2671 21.2671 21.3453 21.3453 22.1554 22.1554 22.5402 22.5402 22.7478 22.7478 23.2925 23.2925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.4763 ( 5226 PWs) bands (ev): -72.3337 -72.3337 -72.3043 -72.3043 -72.2895 -72.2895 -72.2895 -72.2895 -39.1991 -39.1991 -39.1941 -39.1941 -39.1570 -39.1570 -39.0789 -39.0789 -26.0113 -26.0113 -25.8183 -25.8183 -25.7642 -25.7642 -25.6591 -25.6591 -25.5673 -25.5673 -25.4996 -25.4996 -25.4343 -25.4343 -25.3879 -25.3879 -22.5665 -22.5665 -22.5000 -22.5000 -3.7117 -3.7117 -3.5607 -3.5607 -2.4274 -2.4274 -2.2370 -2.2370 -2.1146 -2.1146 -1.9521 -1.9521 11.9950 11.9950 14.0372 14.0372 14.2679 14.2679 14.3857 14.3857 14.5737 14.5737 14.7679 14.7679 15.4652 15.4652 15.5400 15.5400 15.8796 15.8796 16.1484 16.1484 16.2906 16.2906 16.4599 16.4599 16.7611 16.7611 17.0682 17.0682 17.2738 17.2738 17.6883 17.6883 18.2873 18.2873 18.4900 18.4900 18.8610 18.8610 18.9543 18.9543 19.5201 19.5201 20.0618 20.0618 20.4036 20.4036 21.0485 21.0485 21.3740 21.3740 21.4295 21.4295 22.0419 22.0419 22.2496 22.2496 22.6364 22.6364 23.6044 23.6044 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 0.9566 0.9566 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.2722 ( 5216 PWs) bands (ev): -72.3411 -72.3411 -72.2969 -72.2969 -72.2895 -72.2895 -72.2895 -72.2895 -39.2000 -39.2000 -39.1941 -39.1941 -39.1766 -39.1766 -39.0594 -39.0594 -26.0487 -26.0487 -25.8483 -25.8483 -25.7807 -25.7807 -25.7294 -25.7294 -25.4858 -25.4858 -25.4421 -25.4421 -25.4192 -25.4192 -25.3749 -25.3749 -22.5860 -22.5860 -22.4825 -22.4825 -3.7473 -3.7473 -3.5045 -3.5045 -2.4132 -2.4132 -2.3145 -2.3145 -2.0536 -2.0536 -1.9684 -1.9684 11.2838 11.2838 13.7159 13.7159 13.8152 13.8152 13.9872 13.9872 14.1278 14.1278 14.9819 14.9819 15.2088 15.2088 15.3239 15.3239 15.5627 15.5627 15.9164 15.9164 17.0875 17.0875 17.5406 17.5406 17.6490 17.6490 17.7440 17.7440 17.8717 17.8717 18.0224 18.0224 18.5493 18.5493 18.7603 18.7603 19.0287 19.0287 19.3032 19.3032 19.5400 19.5400 19.7300 19.7300 20.0923 20.0923 20.6674 20.6674 21.6227 21.6227 21.7713 21.7713 21.8832 21.8832 21.9977 21.9977 22.2726 22.2726 23.8276 23.8276 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 0.8361 0.8361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.1361 ( 5237 PWs) bands (ev): -72.3385 -72.3385 -72.2995 -72.2995 -72.2895 -72.2895 -72.2895 -72.2895 -39.1999 -39.1999 -39.1939 -39.1939 -39.1696 -39.1696 -39.0664 -39.0664 -26.0375 -26.0375 -25.8330 -25.8330 -25.7713 -25.7713 -25.7051 -25.7051 -25.5037 -25.5037 -25.4933 -25.4933 -25.4261 -25.4261 -25.3644 -25.3644 -22.5787 -22.5787 -22.4890 -22.4890 -3.7334 -3.7334 -3.5273 -3.5273 -2.4204 -2.4204 -2.2824 -2.2824 -2.0789 -2.0789 -1.9602 -1.9602 11.5386 11.5386 13.8098 13.8098 14.0539 14.0539 14.1592 14.1592 14.2316 14.2316 14.8835 14.8835 15.3640 15.3640 15.4532 15.4532 15.7253 15.7253 15.9506 15.9506 16.8124 16.8124 17.0992 17.0992 17.1748 17.1748 17.3249 17.3249 17.4841 17.4841 17.7658 17.7658 18.5851 18.5851 18.6454 18.6454 19.1057 19.1057 19.2277 19.2277 19.5585 19.5585 20.1752 20.1752 20.4809 20.4809 20.7469 20.7469 21.2528 21.2528 21.2701 21.2701 21.8567 21.8567 22.3663 22.3663 22.7642 22.7642 23.2140 23.2140 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 0.5664 0.5664 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.0680 ( 5227 PWs) bands (ev): -72.3385 -72.3385 -72.2995 -72.2995 -72.2895 -72.2895 -72.2895 -72.2895 -39.1994 -39.1994 -39.1943 -39.1943 -39.1697 -39.1697 -39.0664 -39.0664 -26.0307 -26.0307 -25.8489 -25.8489 -25.7655 -25.7655 -25.7139 -25.7139 -25.5036 -25.5036 -25.4562 -25.4562 -25.4291 -25.4291 -25.3864 -25.3864 -22.5791 -22.5791 -22.4886 -22.4886 -3.7347 -3.7347 -3.5246 -3.5246 -2.4066 -2.4066 -2.3080 -2.3080 -2.0570 -2.0570 -1.9716 -1.9716 11.5375 11.5375 13.7221 13.7221 13.9307 13.9307 14.2341 14.2341 14.2980 14.2980 14.9848 14.9848 15.2262 15.2262 15.4547 15.4547 15.6782 15.6782 15.9932 15.9932 16.9487 16.9487 17.1457 17.1457 17.3501 17.3501 17.4708 17.4708 17.6261 17.6261 17.9085 17.9085 18.2816 18.2816 18.5878 18.5878 18.9031 18.9031 19.2235 19.2235 19.5122 19.5122 19.8947 19.8947 20.1699 20.1699 20.5253 20.5253 21.4250 21.4250 21.8028 21.8028 22.0156 22.0156 22.0638 22.0638 22.7169 22.7169 23.9398 23.9398 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 0.9751 0.9751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.2722 ( 5193 PWs) bands (ev): -72.3338 -72.3338 -72.3042 -72.3042 -72.2895 -72.2895 -72.2895 -72.2895 -39.1980 -39.1980 -39.1948 -39.1948 -39.1571 -39.1571 -39.0789 -39.0789 -25.9931 -25.9931 -25.8679 -25.8679 -25.7196 -25.7196 -25.7016 -25.7016 -25.5229 -25.5229 -25.4865 -25.4865 -25.4278 -25.4278 -25.4222 -25.4222 -22.5673 -22.5673 -22.4993 -22.4993 -3.7126 -3.7126 -3.5568 -3.5568 -2.3599 -2.3599 -2.3491 -2.3491 -2.0250 -2.0250 -2.0007 -2.0007 11.9825 11.9825 13.5594 13.5594 14.2934 14.2934 14.6032 14.6032 14.6618 14.6618 15.0850 15.0850 15.1905 15.1905 15.7716 15.7716 15.8171 15.8171 16.1642 16.1642 16.4940 16.4940 16.7086 16.7086 17.1556 17.1556 17.2382 17.2382 17.3062 17.3062 17.5224 17.5224 17.9502 17.9502 17.9577 17.9577 18.8570 18.8570 19.1552 19.1552 19.1914 19.1914 19.6299 19.6299 20.0093 20.0093 20.3463 20.3463 21.7434 21.7434 21.7750 21.7750 22.1957 22.1957 23.0156 23.0156 23.0359 23.0359 24.1334 24.1335 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 0.0068 0.0068 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.7485 ( 5235 PWs) bands (ev): -72.3264 -72.3264 -72.3116 -72.3116 -72.2895 -72.2895 -72.2895 -72.2895 -39.1976 -39.1976 -39.1951 -39.1951 -39.1375 -39.1375 -39.0985 -39.0985 -25.9627 -25.9627 -25.8573 -25.8573 -25.7086 -25.7086 -25.6212 -25.6212 -25.6051 -25.6051 -25.5162 -25.5162 -25.4593 -25.4593 -25.4192 -25.4192 -22.5493 -22.5493 -22.5161 -22.5161 -3.6794 -3.6794 -3.6019 -3.6019 -2.4035 -2.4035 -2.2739 -2.2739 -2.0766 -2.0766 -1.9691 -1.9691 12.6510 12.6510 13.5754 13.5754 14.6605 14.6605 14.9358 14.9358 15.0517 15.0517 15.2459 15.2459 15.2941 15.2941 15.6063 15.6063 15.8152 15.8152 16.1637 16.1637 16.2305 16.2305 16.3571 16.3571 16.5689 16.5689 16.8064 16.8064 16.9568 16.9568 17.1952 17.1952 17.6554 17.6554 17.9152 17.9152 18.6263 18.6263 18.7978 18.7978 19.1755 19.1755 19.6301 19.6301 20.2912 20.2912 20.5677 20.5677 21.7749 21.7749 22.0404 22.0404 22.5798 22.5798 22.6666 22.6666 23.1075 23.1075 23.9589 23.9589 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 0.0067 0.0067 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.5443 ( 5210 PWs) bands (ev): -72.3264 -72.3264 -72.3116 -72.3116 -72.2895 -72.2895 -72.2895 -72.2895 -39.1980 -39.1980 -39.1946 -39.1946 -39.1374 -39.1374 -39.0984 -39.0984 -25.9761 -25.9761 -25.8174 -25.8174 -25.7405 -25.7405 -25.6292 -25.6292 -25.5895 -25.5895 -25.5197 -25.5197 -25.4643 -25.4643 -25.4126 -25.4126 -22.5489 -22.5489 -22.5164 -22.5164 -3.6806 -3.6806 -3.6023 -3.6023 -2.4291 -2.4291 -2.1960 -2.1960 -2.1473 -2.1473 -1.9485 -1.9485 12.6545 12.6545 13.9704 13.9704 14.6214 14.6214 14.7250 14.7250 14.9295 14.9295 14.9931 14.9931 15.3986 15.3986 15.4898 15.4898 15.6468 15.6468 15.8089 15.8089 16.0925 16.0925 16.4064 16.4064 16.5844 16.5844 16.9667 16.9667 17.3164 17.3164 17.6035 17.6035 17.8295 17.8295 18.0164 18.0164 18.4511 18.4511 18.4780 18.4780 19.4232 19.4232 19.8434 19.8434 20.4109 20.4109 20.9000 20.9000 21.6112 21.6112 21.6926 21.6926 22.3114 22.3114 22.7798 22.7798 23.0283 23.0283 23.2569 23.2569 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.3402 ( 5226 PWs) bands (ev): -72.3337 -72.3337 -72.3043 -72.3043 -72.2895 -72.2895 -72.2895 -72.2895 -39.1991 -39.1991 -39.1941 -39.1941 -39.1570 -39.1570 -39.0789 -39.0789 -26.0113 -26.0113 -25.8183 -25.8183 -25.7642 -25.7642 -25.6591 -25.6591 -25.5673 -25.5673 -25.4996 -25.4996 -25.4343 -25.4343 -25.3879 -25.3879 -22.5665 -22.5665 -22.5000 -22.5000 -3.7117 -3.7117 -3.5607 -3.5607 -2.4274 -2.4274 -2.2370 -2.2370 -2.1146 -2.1146 -1.9521 -1.9521 11.9950 11.9950 14.0372 14.0372 14.2679 14.2679 14.3857 14.3857 14.5737 14.5737 14.7679 14.7679 15.4652 15.4652 15.5400 15.5400 15.8796 15.8796 16.1484 16.1484 16.2906 16.2906 16.4599 16.4599 16.7611 16.7611 17.0682 17.0682 17.2738 17.2738 17.6883 17.6883 18.2873 18.2873 18.4900 18.4900 18.8610 18.8610 18.9543 18.9543 19.5201 19.5201 20.0618 20.0618 20.4036 20.4036 21.0485 21.0485 21.3740 21.3740 21.4295 21.4295 22.0419 22.0419 22.2496 22.2496 22.6364 22.6364 23.6044 23.6044 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 0.9566 0.9566 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2041 ( 5210 PWs) bands (ev): -72.3337 -72.3337 -72.3043 -72.3043 -72.2895 -72.2895 -72.2895 -72.2895 -39.1995 -39.1995 -39.1938 -39.1938 -39.1566 -39.1566 -39.0790 -39.0790 -26.0192 -26.0192 -25.8172 -25.8172 -25.7352 -25.7352 -25.6516 -25.6516 -25.5678 -25.5678 -25.5563 -25.5563 -25.4279 -25.4279 -25.3667 -25.3667 -22.5656 -22.5656 -22.5008 -22.5008 -3.7082 -3.7082 -3.5654 -3.5654 -2.4274 -2.4274 -2.2329 -2.2329 -2.1183 -2.1183 -1.9514 -1.9514 11.9702 11.9702 14.2083 14.2083 14.3260 14.3260 14.3501 14.3501 14.4792 14.4792 14.7765 14.7765 15.5906 15.5906 15.9215 15.9215 15.9864 15.9864 16.0460 16.0460 16.3410 16.3410 16.3431 16.3431 16.5225 16.5225 16.5805 16.5805 16.9202 16.9202 17.4087 17.4087 18.5086 18.5086 18.5980 18.5980 19.0255 19.0255 19.2570 19.2570 19.5801 19.5801 20.4664 20.4664 20.6577 20.6577 20.8336 20.8336 21.1265 21.1265 21.3381 21.3381 21.8165 21.8165 22.4944 22.4944 22.7418 22.7418 22.8995 22.8995 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 0.2117 0.2117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.4082 ( 5229 PWs) bands (ev): -72.3318 -72.3318 -72.3062 -72.3062 -72.2895 -72.2895 -72.2895 -72.2895 -39.1989 -39.1989 -39.1942 -39.1942 -39.1516 -39.1516 -39.0842 -39.0842 -26.0030 -26.0030 -25.8188 -25.8188 -25.7466 -25.7466 -25.6385 -25.6385 -25.5883 -25.5883 -25.5237 -25.5237 -25.4356 -25.4356 -25.3899 -25.3899 -22.5614 -22.5614 -22.5047 -22.5047 -3.7018 -3.7018 -3.5745 -3.5745 -2.4266 -2.4266 -2.2286 -2.2286 -2.1206 -2.1206 -1.9518 -1.9518 12.1676 12.1676 14.0434 14.0434 14.3591 14.3591 14.5165 14.5165 14.7187 14.7187 14.8421 14.8421 15.4538 15.4538 15.6594 15.6594 15.8866 15.8866 16.1586 16.1586 16.2067 16.2067 16.4742 16.4742 16.5324 16.5324 16.7709 16.7709 17.0569 17.0569 17.4522 17.4522 18.2233 18.2233 18.4749 18.4749 18.8433 18.8433 18.9846 18.9846 19.3863 19.3863 20.2979 20.2979 20.4806 20.4806 20.8819 20.8819 21.2671 21.2671 21.3453 21.3453 22.1554 22.1554 22.5402 22.5402 22.7478 22.7478 23.2925 23.2925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.6124 ( 5235 PWs) bands (ev): -72.3264 -72.3264 -72.3116 -72.3116 -72.2895 -72.2895 -72.2895 -72.2895 -39.1976 -39.1976 -39.1951 -39.1951 -39.1375 -39.1375 -39.0985 -39.0985 -25.9627 -25.9627 -25.8573 -25.8573 -25.7086 -25.7086 -25.6212 -25.6212 -25.6051 -25.6051 -25.5162 -25.5162 -25.4593 -25.4593 -25.4192 -25.4192 -22.5493 -22.5493 -22.5161 -22.5161 -3.6794 -3.6794 -3.6019 -3.6019 -2.4035 -2.4035 -2.2739 -2.2739 -2.0766 -2.0766 -1.9691 -1.9691 12.6510 12.6510 13.5754 13.5754 14.6605 14.6605 14.9358 14.9358 15.0517 15.0517 15.2459 15.2459 15.2941 15.2941 15.6063 15.6063 15.8152 15.8152 16.1637 16.1637 16.2305 16.2305 16.3571 16.3571 16.5689 16.5689 16.8064 16.8064 16.9568 16.9568 17.1952 17.1952 17.6554 17.6554 17.9152 17.9152 18.6263 18.6263 18.7978 18.7978 19.1755 19.1755 19.6301 19.6301 20.2912 20.2912 20.5677 20.5677 21.7749 21.7749 22.0404 22.0404 22.5798 22.5798 22.6666 22.6666 23.1075 23.1075 23.9589 23.9589 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 0.0067 0.0067 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.4082 ( 5218 PWs) bands (ev): -72.3191 -72.3191 -72.3190 -72.3190 -72.2895 -72.2895 -72.2895 -72.2895 -39.1961 -39.1961 -39.1961 -39.1961 -39.1180 -39.1180 -39.1180 -39.1180 -25.9117 -25.9117 -25.9117 -25.9117 -25.6328 -25.6328 -25.6328 -25.6328 -25.5934 -25.5934 -25.5934 -25.5934 -25.4380 -25.4380 -25.4380 -25.4380 -22.5325 -22.5325 -22.5325 -22.5325 -3.6418 -3.6418 -3.6418 -3.6418 -2.3465 -2.3465 -2.3465 -2.3465 -2.0142 -2.0142 -2.0142 -2.0142 13.1389 13.1389 13.1389 13.1389 15.0321 15.0321 15.0321 15.0321 15.3489 15.3489 15.3489 15.3489 15.4987 15.4987 15.4987 15.4987 16.0361 16.0361 16.0361 16.0361 16.2975 16.2975 16.2975 16.2975 16.5602 16.5602 16.5602 16.5602 16.9281 16.9281 16.9281 16.9281 17.2436 17.2436 17.2436 17.2436 18.7873 18.7873 18.7873 18.7873 19.2433 19.2433 19.2434 19.2434 20.2672 20.2672 20.2672 20.2672 22.1126 22.1126 22.1126 22.1126 23.1571 23.1571 23.1571 23.1571 23.3250 23.3250 23.3250 23.3250 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 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.2041 ( 5227 PWs) bands (ev): -72.3385 -72.3385 -72.2995 -72.2995 -72.2895 -72.2895 -72.2895 -72.2895 -39.1994 -39.1994 -39.1943 -39.1943 -39.1697 -39.1697 -39.0664 -39.0664 -26.0307 -26.0307 -25.8489 -25.8489 -25.7655 -25.7655 -25.7139 -25.7139 -25.5036 -25.5036 -25.4562 -25.4562 -25.4291 -25.4291 -25.3864 -25.3864 -22.5791 -22.5791 -22.4886 -22.4886 -3.7347 -3.7347 -3.5246 -3.5246 -2.4066 -2.4066 -2.3080 -2.3080 -2.0570 -2.0570 -1.9716 -1.9716 11.5375 11.5375 13.7221 13.7221 13.9307 13.9307 14.2341 14.2341 14.2980 14.2980 14.9848 14.9848 15.2262 15.2262 15.4547 15.4547 15.6782 15.6782 15.9932 15.9932 16.9487 16.9487 17.1457 17.1457 17.3501 17.3501 17.4708 17.4708 17.6261 17.6261 17.9085 17.9085 18.2816 18.2816 18.5878 18.5878 18.9031 18.9031 19.2235 19.2235 19.5122 19.5122 19.8947 19.8947 20.1699 20.1699 20.5253 20.5253 21.4250 21.4250 21.8028 21.8028 22.0156 22.0156 22.0638 22.0638 22.7169 22.7169 23.9398 23.9398 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 0.9751 0.9751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.0000 ( 5216 PWs) bands (ev): -72.3411 -72.3411 -72.2969 -72.2969 -72.2895 -72.2895 -72.2895 -72.2895 -39.2000 -39.2000 -39.1941 -39.1941 -39.1766 -39.1766 -39.0594 -39.0594 -26.0487 -26.0487 -25.8483 -25.8483 -25.7807 -25.7807 -25.7294 -25.7294 -25.4858 -25.4858 -25.4421 -25.4421 -25.4193 -25.4193 -25.3749 -25.3749 -22.5860 -22.5860 -22.4825 -22.4825 -3.7473 -3.7473 -3.5045 -3.5045 -2.4132 -2.4132 -2.3145 -2.3145 -2.0536 -2.0536 -1.9684 -1.9684 11.2838 11.2838 13.7159 13.7159 13.8152 13.8152 13.9872 13.9872 14.1278 14.1278 14.9819 14.9819 15.2088 15.2088 15.3239 15.3239 15.5627 15.5627 15.9164 15.9164 17.0875 17.0875 17.5406 17.5406 17.6490 17.6490 17.7440 17.7440 17.8717 17.8717 18.0224 18.0224 18.5493 18.5493 18.7603 18.7603 19.0287 19.0287 19.3032 19.3032 19.5400 19.5400 19.7300 19.7300 20.0923 20.0923 20.6674 20.6674 21.6227 21.6227 21.7713 21.7713 21.8832 21.8832 21.9977 21.9977 22.2726 22.2726 23.8276 23.8276 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 0.8361 0.8361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.8165 ( 5227 PWs) bands (ev): -72.3318 -72.3318 -72.3062 -72.3062 -72.2895 -72.2895 -72.2895 -72.2895 -39.1984 -39.1984 -39.1945 -39.1945 -39.1518 -39.1518 -39.0841 -39.0841 -25.9937 -25.9937 -25.8355 -25.8355 -25.7509 -25.7509 -25.6532 -25.6532 -25.5739 -25.5739 -25.4729 -25.4729 -25.4566 -25.4566 -25.4078 -25.4078 -22.5621 -22.5621 -22.5041 -22.5041 -3.7041 -3.7041 -3.5708 -3.5708 -2.4183 -2.4183 -2.2549 -2.2549 -2.0969 -2.0969 -1.9589 -1.9589 12.1870 12.1870 13.7982 13.7982 14.3803 14.3803 14.5703 14.5703 14.6853 14.6853 15.0407 15.0407 15.3111 15.3111 15.6222 15.6222 15.7863 15.7863 16.1520 16.1520 16.3143 16.3143 16.4706 16.4706 16.7651 16.7651 17.1077 17.1077 17.2875 17.2875 17.5469 17.5469 17.9563 17.9563 18.3210 18.3210 18.6359 18.6359 18.9072 18.9072 19.2828 19.2828 20.0532 20.0532 20.2062 20.2062 20.7718 20.7718 21.5914 21.5914 21.7573 21.7573 22.1859 22.1859 22.4324 22.4324 22.6804 22.6804 23.9002 23.9002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.6124 ( 5238 PWs) bands (ev): -72.3264 -72.3264 -72.3117 -72.3117 -72.2895 -72.2895 -72.2895 -72.2895 -39.1981 -39.1981 -39.1946 -39.1946 -39.1375 -39.1375 -39.0985 -39.0985 -25.9761 -25.9761 -25.8171 -25.8171 -25.7408 -25.7408 -25.6294 -25.6294 -25.5894 -25.5894 -25.5197 -25.5197 -25.4642 -25.4642 -25.4127 -25.4127 -22.5489 -22.5489 -22.5165 -22.5165 -3.6806 -3.6806 -3.6023 -3.6023 -2.4290 -2.4290 -2.1967 -2.1967 -2.1465 -2.1465 -1.9486 -1.9486 12.6685 12.6685 13.8907 13.8907 14.6256 14.6256 14.7446 14.7446 14.8905 14.8905 15.1574 15.1574 15.2593 15.2593 15.4673 15.4673 15.7061 15.7061 16.0133 16.0133 16.1248 16.1248 16.3634 16.3634 16.6123 16.6123 16.7781 16.7781 17.2090 17.2090 17.5162 17.5162 17.7451 17.7451 18.1611 18.1611 18.4163 18.4163 18.6294 18.6294 19.3822 19.3822 19.9687 19.9687 20.4607 20.4607 20.8547 20.8547 21.5933 21.5933 21.6847 21.6847 22.2594 22.2594 22.4743 22.4743 23.1020 23.1020 23.5209 23.5209 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.6736 0.1361 ( 5229 PWs) bands (ev): -72.3318 -72.3318 -72.3062 -72.3062 -72.2895 -72.2895 -72.2895 -72.2895 -39.1989 -39.1989 -39.1942 -39.1942 -39.1516 -39.1516 -39.0842 -39.0842 -26.0030 -26.0030 -25.8188 -25.8188 -25.7466 -25.7466 -25.6385 -25.6385 -25.5883 -25.5883 -25.5237 -25.5237 -25.4356 -25.4356 -25.3899 -25.3899 -22.5614 -22.5614 -22.5047 -22.5047 -3.7018 -3.7018 -3.5745 -3.5745 -2.4266 -2.4266 -2.2286 -2.2286 -2.1206 -2.1206 -1.9518 -1.9518 12.1676 12.1676 14.0434 14.0434 14.3591 14.3591 14.5165 14.5165 14.7187 14.7187 14.8421 14.8421 15.4538 15.4538 15.6594 15.6594 15.8866 15.8866 16.1586 16.1586 16.2067 16.2067 16.4742 16.4742 16.5324 16.5324 16.7709 16.7709 17.0569 17.0569 17.4522 17.4522 18.2233 18.2233 18.4749 18.4749 18.8433 18.8433 18.9846 18.9846 19.3863 19.3863 20.2979 20.2979 20.4806 20.4806 20.8819 20.8819 21.2671 21.2671 21.3453 21.3453 22.1554 22.1554 22.5402 22.5402 22.7478 22.7478 23.2925 23.2925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.6736 0.3402 ( 5226 PWs) bands (ev): -72.3337 -72.3337 -72.3043 -72.3043 -72.2895 -72.2895 -72.2895 -72.2895 -39.1991 -39.1991 -39.1941 -39.1941 -39.1570 -39.1570 -39.0789 -39.0789 -26.0113 -26.0113 -25.8183 -25.8183 -25.7642 -25.7642 -25.6591 -25.6591 -25.5673 -25.5673 -25.4996 -25.4996 -25.4343 -25.4343 -25.3879 -25.3879 -22.5665 -22.5665 -22.5000 -22.5000 -3.7117 -3.7117 -3.5607 -3.5607 -2.4274 -2.4274 -2.2370 -2.2370 -2.1146 -2.1146 -1.9521 -1.9521 11.9950 11.9950 14.0372 14.0372 14.2679 14.2679 14.3857 14.3857 14.5737 14.5737 14.7679 14.7679 15.4652 15.4652 15.5400 15.5400 15.8796 15.8796 16.1484 16.1484 16.2906 16.2906 16.4599 16.4599 16.7611 16.7611 17.0682 17.0682 17.2738 17.2738 17.6883 17.6883 18.2873 18.2873 18.4900 18.4900 18.8610 18.8610 18.9543 18.9543 19.5201 19.5201 20.0618 20.0618 20.4036 20.4036 21.0485 21.0485 21.3740 21.3740 21.4295 21.4295 22.0419 22.0419 22.2496 22.2496 22.6364 22.6364 23.6044 23.6044 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 0.9566 0.9566 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.6736 0.5443 ( 5227 PWs) bands (ev): -72.3318 -72.3318 -72.3062 -72.3062 -72.2895 -72.2895 -72.2895 -72.2895 -39.1985 -39.1985 -39.1945 -39.1945 -39.1518 -39.1518 -39.0841 -39.0841 -25.9937 -25.9937 -25.8355 -25.8355 -25.7509 -25.7509 -25.6531 -25.6531 -25.5739 -25.5739 -25.4729 -25.4729 -25.4566 -25.4566 -25.4078 -25.4078 -22.5621 -22.5621 -22.5041 -22.5041 -3.7041 -3.7041 -3.5708 -3.5708 -2.4183 -2.4183 -2.2549 -2.2549 -2.0969 -2.0969 -1.9589 -1.9589 12.1870 12.1870 13.7982 13.7982 14.3803 14.3803 14.5703 14.5703 14.6853 14.6853 15.0407 15.0407 15.3111 15.3111 15.6222 15.6222 15.7863 15.7863 16.1520 16.1520 16.3143 16.3143 16.4706 16.4706 16.7651 16.7651 17.1077 17.1077 17.2875 17.2875 17.5469 17.5469 17.9563 17.9563 18.3210 18.3210 18.6359 18.6359 18.9072 18.9072 19.2828 19.2828 20.0532 20.0532 20.2062 20.2062 20.7718 20.7718 21.5914 21.5914 21.7573 21.7573 22.1859 22.1859 22.4324 22.4324 22.6804 22.6804 23.9002 23.9002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.6736-0.4763 ( 5235 PWs) bands (ev): -72.3264 -72.3264 -72.3116 -72.3116 -72.2895 -72.2895 -72.2895 -72.2895 -39.1976 -39.1976 -39.1951 -39.1951 -39.1375 -39.1375 -39.0985 -39.0985 -25.9627 -25.9627 -25.8573 -25.8573 -25.7086 -25.7086 -25.6212 -25.6212 -25.6051 -25.6051 -25.5162 -25.5162 -25.4593 -25.4593 -25.4193 -25.4193 -22.5493 -22.5493 -22.5161 -22.5161 -3.6794 -3.6794 -3.6019 -3.6019 -2.4035 -2.4035 -2.2739 -2.2739 -2.0766 -2.0766 -1.9691 -1.9691 12.6510 12.6510 13.5754 13.5754 14.6605 14.6605 14.9358 14.9358 15.0517 15.0517 15.2459 15.2459 15.2941 15.2941 15.6063 15.6063 15.8152 15.8152 16.1637 16.1637 16.2305 16.2305 16.3571 16.3571 16.5689 16.5689 16.8064 16.8064 16.9568 16.9568 17.1952 17.1952 17.6554 17.6554 17.9152 17.9152 18.6263 18.6263 18.7978 18.7978 19.1755 19.1755 19.6301 19.6301 20.2912 20.2912 20.5677 20.5677 21.7749 21.7749 22.0404 22.0404 22.5798 22.5798 22.6666 22.6666 23.1075 23.1075 23.9588 23.9589 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 0.0067 0.0067 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.6736-0.2722 ( 5238 PWs) bands (ev): -72.3190 -72.3190 -72.3190 -72.3190 -72.2895 -72.2895 -72.2895 -72.2895 -39.1974 -39.1974 -39.1952 -39.1952 -39.1187 -39.1187 -39.1172 -39.1172 -25.9538 -25.9538 -25.8439 -25.8439 -25.7049 -25.7049 -25.6471 -25.6471 -25.5539 -25.5539 -25.5462 -25.5462 -25.4815 -25.4815 -25.4209 -25.4209 -22.5330 -22.5330 -22.5320 -22.5320 -3.6578 -3.6578 -3.6276 -3.6276 -2.4178 -2.4178 -2.2361 -2.2361 -2.1077 -2.1077 -1.9571 -1.9571 13.2459 13.2459 13.2956 13.2956 14.8699 14.8699 14.8926 14.8926 15.1178 15.1178 15.2034 15.2034 15.3985 15.3985 15.4842 15.4842 15.8414 15.8414 15.9260 15.9260 16.1999 16.1999 16.2251 16.2251 16.5781 16.5781 16.7813 16.7813 16.9241 16.9241 17.2471 17.2471 17.5354 17.5354 17.8692 17.8692 18.3450 18.3450 18.6339 18.6339 19.4502 19.4502 19.4727 19.4727 20.4686 20.4686 20.6510 20.6510 21.9142 21.9142 22.0460 22.0460 22.3904 22.3904 22.5457 22.5457 23.4870 23.4870 23.5998 23.5998 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 0.9997 0.9997 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.6736-0.0680 ( 5238 PWs) bands (ev): -72.3264 -72.3264 -72.3117 -72.3117 -72.2895 -72.2895 -72.2895 -72.2895 -39.1981 -39.1981 -39.1946 -39.1946 -39.1375 -39.1375 -39.0985 -39.0985 -25.9761 -25.9761 -25.8171 -25.8171 -25.7408 -25.7408 -25.6294 -25.6294 -25.5894 -25.5894 -25.5197 -25.5197 -25.4642 -25.4642 -25.4127 -25.4127 -22.5489 -22.5489 -22.5165 -22.5165 -3.6806 -3.6806 -3.6023 -3.6023 -2.4290 -2.4290 -2.1967 -2.1967 -2.1465 -2.1465 -1.9486 -1.9486 12.6685 12.6685 13.8907 13.8907 14.6256 14.6256 14.7446 14.7446 14.8905 14.8905 15.1574 15.1574 15.2593 15.2593 15.4673 15.4673 15.7061 15.7061 16.0133 16.0133 16.1248 16.1248 16.3634 16.3634 16.6123 16.6123 16.7781 16.7781 17.2090 17.2090 17.5162 17.5162 17.7451 17.7451 18.1611 18.1611 18.4162 18.4162 18.6294 18.6294 19.3822 19.3822 19.9687 19.9687 20.4607 20.4607 20.8547 20.8547 21.5933 21.5933 21.6847 21.6847 22.2594 22.2594 22.4743 22.4743 23.1020 23.1020 23.5209 23.5209 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5774 0.0000 ( 5210 PWs) bands (ev): -72.3264 -72.3264 -72.3116 -72.3116 -72.2895 -72.2895 -72.2895 -72.2895 -39.1980 -39.1980 -39.1946 -39.1946 -39.1374 -39.1374 -39.0984 -39.0984 -25.9761 -25.9761 -25.8174 -25.8174 -25.7405 -25.7405 -25.6292 -25.6292 -25.5895 -25.5895 -25.5197 -25.5197 -25.4643 -25.4643 -25.4126 -25.4126 -22.5489 -22.5489 -22.5164 -22.5164 -3.6806 -3.6806 -3.6023 -3.6023 -2.4291 -2.4291 -2.1960 -2.1960 -2.1473 -2.1473 -1.9485 -1.9485 12.6545 12.6545 13.9704 13.9704 14.6214 14.6214 14.7250 14.7250 14.9295 14.9295 14.9931 14.9931 15.3986 15.3986 15.4898 15.4898 15.6468 15.6468 15.8089 15.8089 16.0925 16.0925 16.4064 16.4064 16.5844 16.5844 16.9667 16.9667 17.3164 17.3164 17.6035 17.6035 17.8295 17.8295 18.0164 18.0164 18.4511 18.4511 18.4780 18.4780 19.4232 19.4232 19.8434 19.8434 20.4109 20.4109 20.9000 20.9000 21.6112 21.6112 21.6926 21.6926 22.3114 22.3114 22.7798 22.7798 23.0283 23.0283 23.2569 23.2569 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5774 0.2041 ( 5238 PWs) bands (ev): -72.3264 -72.3264 -72.3117 -72.3117 -72.2895 -72.2895 -72.2895 -72.2895 -39.1981 -39.1981 -39.1946 -39.1946 -39.1375 -39.1375 -39.0985 -39.0985 -25.9762 -25.9762 -25.8171 -25.8171 -25.7408 -25.7408 -25.6294 -25.6294 -25.5894 -25.5894 -25.5197 -25.5197 -25.4642 -25.4642 -25.4127 -25.4127 -22.5489 -22.5489 -22.5165 -22.5165 -3.6806 -3.6806 -3.6023 -3.6023 -2.4290 -2.4290 -2.1967 -2.1967 -2.1465 -2.1465 -1.9486 -1.9486 12.6685 12.6685 13.8907 13.8907 14.6256 14.6256 14.7446 14.7446 14.8905 14.8905 15.1574 15.1574 15.2593 15.2593 15.4673 15.4673 15.7061 15.7061 16.0133 16.0133 16.1248 16.1248 16.3634 16.3634 16.6123 16.6123 16.7781 16.7781 17.2090 17.2090 17.5162 17.5162 17.7451 17.7451 18.1611 18.1611 18.4163 18.4163 18.6294 18.6294 19.3822 19.3822 19.9687 19.9687 20.4607 20.4607 20.8547 20.8547 21.5933 21.5933 21.6847 21.6847 22.2594 22.2594 22.4743 22.4743 23.1020 23.1020 23.5209 23.5209 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 19.5622 ev ! total energy = -1068.41451448 Ry Harris-Foulkes estimate = -1068.41451448 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -291.04357029 Ry hartree contribution = 193.64727223 Ry xc contribution = -189.00883303 Ry ewald contribution = -782.00914997 Ry smearing contrib. (-TS) = -0.00023341 Ry convergence has been achieved in 9 iterations Writing output data file YIr2.save init_run : 3.66s CPU 3.79s WALL ( 1 calls) electrons : 101.83s CPU 103.03s WALL ( 1 calls) Called by init_run: wfcinit : 3.33s CPU 3.37s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 86.92s CPU 87.98s WALL ( 10 calls) sum_band : 13.99s CPU 14.09s WALL ( 10 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.05s CPU 0.05s WALL ( 10 calls) newd : 0.90s CPU 0.92s WALL ( 10 calls) mix_rho : 0.02s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.20s WALL ( 672 calls) cegterg : 83.96s CPU 84.88s WALL ( 320 calls) Called by sum_band: sum_band:bec : 2.32s CPU 2.34s WALL ( 320 calls) addusdens : 0.47s CPU 0.48s WALL ( 10 calls) Called by *egterg: h_psi : 54.62s CPU 55.26s WALL ( 1267 calls) s_psi : 4.01s CPU 4.00s WALL ( 1267 calls) g_psi : 0.10s CPU 0.10s WALL ( 915 calls) cdiaghg : 19.16s CPU 19.44s WALL ( 1203 calls) cegterg:over : 3.31s CPU 3.24s WALL ( 915 calls) cegterg:upda : 2.22s CPU 2.24s WALL ( 915 calls) cegterg:last : 0.96s CPU 0.97s WALL ( 320 calls) cdiaghg:chol : 1.14s CPU 1.16s WALL ( 1203 calls) cdiaghg:inve : 0.76s CPU 0.83s WALL ( 1203 calls) cdiaghg:para : 1.46s CPU 1.52s WALL ( 2406 calls) Called by h_psi: h_psi:vloc : 46.25s CPU 46.81s WALL ( 1267 calls) h_psi:vnl : 8.22s CPU 8.28s WALL ( 1267 calls) add_vuspsi : 4.64s CPU 4.59s WALL ( 1267 calls) General routines calbec : 5.00s CPU 5.11s WALL ( 1587 calls) fft : 0.08s CPU 0.10s WALL ( 304 calls) ffts : 0.01s CPU 0.02s WALL ( 80 calls) fftw : 51.95s CPU 52.66s WALL ( 426356 calls) interpolate : 0.04s CPU 0.05s WALL ( 80 calls) Parallel routines fft_scatter : 15.88s CPU 16.07s WALL ( 426740 calls) PWSCF : 1m50.63s CPU 1m53.83s WALL This run was terminated on: 19:58:55 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=