Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:22:18 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 30 8 1904 1904 272 Max 31 31 9 1913 1913 281 Sum 2173 2173 595 137255 137255 19747 bravais-lattice index = 14 lattice parameter (alat) = 9.9324 a.u. unit-cell volume = 1419.4678 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 172.00 number of Kohn-Sham states= 206 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.932400 celldm(2)= 1.000000 celldm(3)= 1.672755 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.672755 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.597816 ) PseudoPot. # 1 for Ru read from file: /users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 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 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 Ru 16.00 101.07000 Ru( 1.00) Y 11.00 88.90590 Y( 1.00) 24 Sym. Ops., with inversion, found (12 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8363775 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8363775 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8363775 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8363775 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8363775 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8363775 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 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 = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8363775 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8363775 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8363775 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8363775 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8363775 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8363775 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 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 0.1992721), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1992721), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1992721), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1992721), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1992721), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1992721), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1992721), wk = 0.0370370 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 = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 137255 G-vectors FFT dimensions: ( 60, 60, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.57 Mb ( 498, 206) NL pseudopotentials 1.55 Mb ( 249, 408) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1906) G-vector shells 0.01 Mb ( 968) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.26 Mb ( 498, 824) Each subspace H/S matrix 0.29 Mb ( 137, 137) Each matrix 2.56 Mb ( 408, 2, 206) 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 171.97752, renormalised to 172.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 9.1 secs per-process dynamical memory: 65.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 30.2 secs total energy = -1836.93556385 Ry Harris-Foulkes estimate = -1842.09935989 Ry estimated scf accuracy < 6.36911406 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-03, avg # of iterations = 3.9 total cpu time spent up to now is 59.9 secs total energy = -1837.22071373 Ry Harris-Foulkes estimate = -1848.40354452 Ry estimated scf accuracy < 31.78229499 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-03, avg # of iterations = 3.8 total cpu time spent up to now is 83.0 secs total energy = -1840.71325983 Ry Harris-Foulkes estimate = -1841.24330301 Ry estimated scf accuracy < 2.80779988 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-03, avg # of iterations = 1.9 total cpu time spent up to now is 100.2 secs total energy = -1840.86486482 Ry Harris-Foulkes estimate = -1840.97649490 Ry estimated scf accuracy < 0.35017830 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-04, avg # of iterations = 4.9 total cpu time spent up to now is 126.1 secs total energy = -1840.93644373 Ry Harris-Foulkes estimate = -1840.94405279 Ry estimated scf accuracy < 0.02990844 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-05, avg # of iterations = 2.9 total cpu time spent up to now is 144.9 secs total energy = -1840.94084211 Ry Harris-Foulkes estimate = -1840.94164640 Ry estimated scf accuracy < 0.00448645 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-06, avg # of iterations = 4.6 total cpu time spent up to now is 168.0 secs total energy = -1840.94062010 Ry Harris-Foulkes estimate = -1840.94129805 Ry estimated scf accuracy < 0.00169505 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.85E-07, avg # of iterations = 4.4 total cpu time spent up to now is 190.6 secs total energy = -1840.94093956 Ry Harris-Foulkes estimate = -1840.94105545 Ry estimated scf accuracy < 0.00035583 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-07, avg # of iterations = 2.4 total cpu time spent up to now is 209.3 secs total energy = -1840.94099866 Ry Harris-Foulkes estimate = -1840.94100068 Ry estimated scf accuracy < 0.00000732 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-09, avg # of iterations = 4.1 total cpu time spent up to now is 232.4 secs total energy = -1840.94100040 Ry Harris-Foulkes estimate = -1840.94100051 Ry estimated scf accuracy < 0.00000035 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-10, avg # of iterations = 3.2 total cpu time spent up to now is 253.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17153 PWs) bands (ev): -53.1711 -53.1711 -53.1551 -53.1551 -53.0307 -53.0307 -53.0307 -53.0307 -53.0307 -53.0307 -53.0307 -53.0307 -52.9601 -52.9601 -52.9436 -52.9436 -25.8217 -25.8217 -25.8074 -25.8074 -25.7522 -25.7522 -25.7485 -25.7485 -25.6693 -25.6693 -25.5647 -25.5647 -25.5088 -25.5088 -25.4021 -25.4021 -23.6390 -23.6390 -23.6139 -23.6139 -23.5225 -23.5225 -23.4901 -23.4901 -22.8685 -22.8685 -22.8640 -22.8640 -22.6880 -22.6880 -22.6833 -22.6833 -22.6506 -22.6506 -22.6049 -22.6049 -22.4953 -22.4953 -22.4427 -22.4427 -22.3813 -22.3813 -22.3184 -22.3184 -22.2385 -22.2385 -22.2083 -22.2083 -22.1898 -22.1898 -22.1537 -22.1537 -22.1503 -22.1503 -22.1310 -22.1310 -4.8318 -4.8318 -4.7648 -4.7648 -4.5855 -4.5855 -4.4711 -4.4711 -3.4851 -3.4851 -3.4586 -3.4586 -3.4343 -3.4343 -3.2498 -3.2498 -3.1798 -3.1798 -3.0337 -3.0337 -3.0172 -3.0172 -2.9824 -2.9824 11.7607 11.7607 12.7182 12.7182 12.9279 12.9279 13.1862 13.1862 13.8591 13.8591 13.8775 13.8775 14.1915 14.1915 14.2211 14.2211 14.2327 14.2327 14.2460 14.2460 14.5813 14.5813 14.5871 14.5871 14.5876 14.5876 14.8237 14.8237 14.9074 14.9074 14.9185 14.9185 15.2543 15.2543 15.3077 15.3077 15.7485 15.7485 15.9526 15.9526 15.9991 15.9991 16.0313 16.0313 16.0653 16.0653 16.7321 16.7321 16.7850 16.7850 16.8169 16.8169 17.8534 17.8534 17.8847 17.8847 17.9568 17.9568 18.0185 18.0185 18.0479 18.0479 18.0634 18.0634 18.0872 18.0872 18.2289 18.2289 18.2291 18.2291 18.3068 18.3068 18.3882 18.3882 18.4893 18.4893 18.6034 18.6034 18.6159 18.6159 18.6800 18.6800 18.8124 18.8124 18.8205 18.8205 19.0625 19.0625 19.3025 19.3025 19.7753 19.7753 19.7920 19.7920 19.9512 19.9512 19.9673 19.9673 20.1347 20.1347 20.7559 20.7559 20.7796 20.7796 20.8609 20.8609 20.8774 20.8774 21.2739 21.2739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5697 0.5697 0.5675 0.5675 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1993 ( 17147 PWs) bands (ev): -53.1673 -53.1673 -53.1593 -53.1593 -53.0307 -53.0307 -53.0307 -53.0307 -53.0307 -53.0307 -53.0307 -53.0307 -52.9557 -52.9557 -52.9475 -52.9475 -25.8185 -25.8185 -25.8114 -25.8114 -25.7512 -25.7512 -25.7494 -25.7494 -25.6517 -25.6517 -25.6065 -25.6065 -25.4661 -25.4661 -25.4198 -25.4198 -23.6339 -23.6339 -23.6217 -23.6217 -23.5129 -23.5129 -23.4970 -23.4970 -22.8680 -22.8680 -22.8659 -22.8659 -22.6830 -22.6830 -22.6825 -22.6825 -22.6204 -22.6204 -22.5840 -22.5840 -22.5320 -22.5320 -22.5320 -22.5320 -22.3045 -22.3045 -22.2818 -22.2818 -22.2502 -22.2502 -22.2300 -22.2300 -22.1848 -22.1848 -22.1652 -22.1652 -22.1474 -22.1474 -22.1366 -22.1366 -4.8189 -4.8189 -4.7869 -4.7869 -4.5518 -4.5518 -4.4962 -4.4962 -3.4787 -3.4787 -3.4655 -3.4655 -3.4008 -3.4008 -3.3199 -3.3199 -3.1193 -3.1193 -3.0575 -3.0575 -3.0082 -3.0082 -2.9908 -2.9908 11.9931 11.9931 12.4397 12.4397 13.0439 13.0439 13.3984 13.3984 13.6650 13.6650 13.8856 13.8856 13.9170 13.9170 13.9340 13.9340 14.0763 14.0763 14.0922 14.0922 14.6783 14.6783 14.7728 14.7728 14.7747 14.7747 14.8906 14.8906 14.9472 14.9472 14.9569 14.9569 15.2124 15.2124 15.2453 15.2453 15.4772 15.4772 15.4823 15.4823 16.6439 16.6439 16.7456 16.7456 16.7721 16.7721 16.9567 16.9567 16.9915 16.9915 17.0256 17.0256 17.4627 17.4627 17.5645 17.5645 17.5916 17.5916 17.6728 17.6728 17.6746 17.6746 18.0669 18.0669 18.0683 18.0683 18.1184 18.1184 18.1267 18.1267 18.1748 18.1748 18.2427 18.2427 18.2754 18.2754 18.3697 18.3697 18.4121 18.4121 18.4823 18.4823 18.5055 18.5055 19.4811 19.4811 19.4907 19.4907 19.9062 19.9062 20.0087 20.0087 20.0171 20.0171 20.1733 20.1733 20.1739 20.1739 20.5822 20.5822 20.6026 20.6026 20.6611 20.6611 20.8594 20.8594 20.8654 20.8654 21.1867 21.1867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9996 0.9996 0.9861 0.9861 0.3254 0.3254 0.0417 0.0417 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 17153 PWs) bands (ev): -53.1635 -53.1635 -53.1478 -53.1478 -53.0400 -53.0400 -53.0381 -53.0381 -53.0307 -53.0307 -53.0307 -53.0307 -52.9601 -52.9601 -52.9420 -52.9420 -25.8070 -25.8070 -25.7961 -25.7961 -25.7452 -25.7452 -25.7433 -25.7433 -25.6643 -25.6643 -25.5652 -25.5652 -25.5222 -25.5222 -25.4134 -25.4134 -23.6338 -23.6338 -23.6075 -23.6075 -23.5310 -23.5310 -23.4971 -23.4971 -22.8506 -22.8506 -22.8468 -22.8468 -22.6813 -22.6813 -22.6670 -22.6670 -22.6417 -22.6417 -22.5959 -22.5959 -22.4878 -22.4878 -22.4431 -22.4431 -22.3942 -22.3942 -22.3190 -22.3190 -22.2629 -22.2629 -22.2152 -22.2152 -22.2025 -22.2025 -22.1831 -22.1831 -22.1606 -22.1606 -22.1441 -22.1441 -4.8173 -4.8173 -4.7539 -4.7539 -4.6023 -4.6023 -4.4981 -4.4981 -3.4747 -3.4747 -3.4492 -3.4492 -3.4255 -3.4255 -3.2340 -3.2340 -3.1934 -3.1934 -3.0404 -3.0404 -3.0202 -3.0202 -2.9848 -2.9848 12.0334 12.0334 12.9657 12.9657 13.1527 13.1527 13.2854 13.2854 13.8974 13.8974 14.0407 14.0407 14.2179 14.2179 14.2459 14.2459 14.3738 14.3738 14.4670 14.4670 14.5336 14.5336 14.6399 14.6399 14.6579 14.6579 14.8603 14.8603 14.9254 14.9254 14.9632 14.9632 15.3963 15.3963 15.4632 15.4632 15.7912 15.7912 15.9362 15.9362 15.9635 15.9635 16.0318 16.0318 16.0779 16.0779 16.6322 16.6322 16.6509 16.6509 16.7376 16.7376 17.1018 17.1018 17.3434 17.3434 17.5324 17.5324 17.6421 17.6421 17.7556 17.7556 17.7825 17.7825 17.8882 17.8882 17.9395 17.9395 17.9888 17.9888 18.2511 18.2511 18.4345 18.4345 18.6636 18.6636 18.7066 18.7066 18.7923 18.7923 18.9052 18.9052 19.0505 19.0505 19.1410 19.1410 19.1724 19.1724 19.3629 19.3629 19.3918 19.3918 19.5615 19.5615 19.7373 19.7373 19.9002 19.9002 20.2726 20.2726 20.6543 20.6543 20.8215 20.8215 20.8456 20.8456 20.9800 20.9800 21.1615 21.1618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2059 0.2059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1993 ( 17136 PWs) bands (ev): -53.1598 -53.1598 -53.1520 -53.1520 -53.0396 -53.0396 -53.0387 -53.0387 -53.0307 -53.0307 -53.0307 -53.0307 -52.9552 -52.9552 -52.9462 -52.9462 -25.8045 -25.8045 -25.7992 -25.7992 -25.7442 -25.7442 -25.7433 -25.7433 -25.6495 -25.6495 -25.6082 -25.6082 -25.4770 -25.4770 -25.4308 -25.4308 -23.6287 -23.6287 -23.6160 -23.6160 -23.5206 -23.5206 -23.5041 -23.5041 -22.8503 -22.8503 -22.8484 -22.8484 -22.6711 -22.6711 -22.6670 -22.6670 -22.6181 -22.6181 -22.5772 -22.5772 -22.5327 -22.5327 -22.5225 -22.5225 -22.3199 -22.3199 -22.2811 -22.2811 -22.2717 -22.2717 -22.2275 -22.2275 -22.2055 -22.2055 -22.1847 -22.1847 -22.1661 -22.1661 -22.1517 -22.1517 -4.8053 -4.8053 -4.7752 -4.7752 -4.5709 -4.5709 -4.5204 -4.5204 -3.4721 -3.4721 -3.4592 -3.4592 -3.3877 -3.3877 -3.3078 -3.3078 -3.1281 -3.1281 -3.0663 -3.0663 -3.0093 -3.0093 -2.9920 -2.9920 12.2496 12.2496 12.6682 12.6682 13.2628 13.2628 13.5362 13.5362 13.8328 13.8328 13.9189 13.9189 14.0185 14.0185 14.1073 14.1073 14.1848 14.1848 14.2809 14.2809 14.6397 14.6397 14.7132 14.7132 14.8712 14.8712 14.9489 14.9489 14.9519 14.9519 15.0300 15.0300 15.2711 15.2711 15.3070 15.3070 15.3669 15.3669 15.4955 15.4955 16.5988 16.5988 16.7106 16.7106 16.7397 16.7397 16.8097 16.8097 16.8429 16.8429 16.9267 16.9267 17.0810 17.0810 17.2261 17.2261 17.3951 17.3951 17.5317 17.5317 17.5801 17.5801 17.7086 17.7086 17.8085 17.8085 17.8603 17.8603 17.9384 17.9384 18.0568 18.0568 18.1235 18.1235 18.2311 18.2311 18.5519 18.5519 18.6236 18.6236 18.6545 18.6545 18.7071 18.7071 19.2266 19.2266 19.3584 19.3584 19.6414 19.6414 19.6762 19.6762 19.8060 19.8060 20.0004 20.0004 20.2908 20.2908 20.4373 20.4373 20.6502 20.6502 20.7627 20.7627 20.8169 20.8169 21.0743 21.0743 21.1832 21.1832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5296 0.5296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 17178 PWs) bands (ev): -53.1441 -53.1441 -53.1290 -53.1290 -53.0625 -53.0625 -53.0572 -53.0572 -53.0307 -53.0307 -53.0307 -53.0307 -52.9601 -52.9601 -52.9392 -52.9392 -25.7842 -25.7842 -25.7763 -25.7763 -25.7371 -25.7371 -25.7086 -25.7086 -25.6490 -25.6490 -25.5663 -25.5663 -25.5588 -25.5588 -25.4407 -25.4407 -23.6195 -23.6195 -23.5903 -23.5903 -23.5517 -23.5517 -23.5157 -23.5157 -22.8242 -22.8242 -22.7977 -22.7977 -22.6819 -22.6819 -22.6165 -22.6165 -22.6139 -22.6139 -22.5534 -22.5534 -22.4704 -22.4704 -22.4471 -22.4471 -22.4221 -22.4221 -22.3364 -22.3364 -22.3322 -22.3322 -22.2744 -22.2744 -22.2341 -22.2341 -22.2221 -22.2221 -22.1821 -22.1821 -22.1420 -22.1420 -4.7815 -4.7815 -4.7229 -4.7229 -4.6437 -4.6437 -4.5601 -4.5601 -3.4817 -3.4817 -3.4081 -3.4081 -3.3984 -3.3984 -3.2444 -3.2444 -3.1820 -3.1820 -3.0603 -3.0603 -3.0271 -3.0271 -2.9818 -2.9818 12.7095 12.7095 13.4869 13.4869 13.5018 13.5018 13.7300 13.7300 14.0053 14.0053 14.1736 14.1736 14.3591 14.3591 14.4001 14.4001 14.6562 14.6562 14.7358 14.7358 14.7713 14.7713 14.8017 14.8017 14.8518 14.8518 15.0423 15.0423 15.2012 15.2012 15.2651 15.2651 15.5054 15.5054 15.7632 15.7632 15.8760 15.8760 15.9200 15.9200 15.9447 15.9447 16.0140 16.0140 16.1563 16.1563 16.2061 16.2061 16.2597 16.2597 16.3340 16.3340 16.6333 16.6333 16.6866 16.6866 16.7508 16.7508 16.9533 16.9533 17.0095 17.0095 17.1140 17.1140 17.1736 17.1736 17.6322 17.6322 17.7260 17.7260 18.0429 18.0429 18.2872 18.2872 18.3373 18.3373 18.3846 18.3846 18.4690 18.4690 18.7217 18.7217 18.9306 18.9306 18.9773 18.9773 19.2319 19.2319 19.6104 19.6104 19.6895 19.6895 19.9152 19.9152 19.9489 19.9489 20.0012 20.0012 20.1071 20.1071 20.2675 20.2675 20.7607 20.7607 20.9592 20.9592 21.2976 21.2976 21.4486 21.4488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0180 0.0180 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1993 ( 17142 PWs) bands (ev): -53.1405 -53.1405 -53.1329 -53.1329 -53.0615 -53.0615 -53.0589 -53.0589 -53.0307 -53.0307 -53.0307 -53.0307 -52.9543 -52.9543 -52.9439 -52.9439 -25.7824 -25.7824 -25.7785 -25.7785 -25.7283 -25.7283 -25.7139 -25.7139 -25.6422 -25.6422 -25.6145 -25.6145 -25.5034 -25.5034 -25.4578 -25.4578 -23.6146 -23.6146 -23.6013 -23.6013 -23.5389 -23.5389 -23.5222 -23.5222 -22.8181 -22.8181 -22.8052 -22.8052 -22.6603 -22.6603 -22.6296 -22.6296 -22.5930 -22.5930 -22.5429 -22.5429 -22.5300 -22.5300 -22.4983 -22.4983 -22.3604 -22.3604 -22.3369 -22.3369 -22.3050 -22.3050 -22.2631 -22.2631 -22.2518 -22.2518 -22.2088 -22.2088 -22.1889 -22.1889 -22.1577 -22.1577 -4.7710 -4.7710 -4.7442 -4.7442 -4.6159 -4.6159 -4.5765 -4.5765 -3.4727 -3.4727 -3.4442 -3.4442 -3.3504 -3.3504 -3.2858 -3.2858 -3.1435 -3.1435 -3.0884 -3.0884 -3.0104 -3.0104 -2.9894 -2.9894 12.8631 12.8631 13.1593 13.1593 13.7836 13.7836 13.8507 13.8507 13.9983 13.9983 14.2419 14.2419 14.3017 14.3017 14.4463 14.4463 14.5036 14.5036 14.5468 14.5468 14.6926 14.6926 14.7193 14.7193 14.9746 14.9746 15.1355 15.1355 15.1741 15.1741 15.2687 15.2687 15.3463 15.3463 15.4379 15.4379 15.5355 15.5355 15.6185 15.6185 16.0460 16.0460 16.1786 16.1786 16.3603 16.3603 16.4368 16.4368 16.5093 16.5093 16.5654 16.5654 16.6473 16.6473 16.7644 16.7644 17.0745 17.0745 17.1367 17.1367 17.1984 17.1984 17.2670 17.2670 17.3545 17.3545 17.6110 17.6110 17.6346 17.6346 17.7726 17.7726 18.0274 18.0274 18.0949 18.0949 18.1686 18.1686 18.2086 18.2086 18.5559 18.5559 18.6549 18.6549 19.2013 19.2013 19.2827 19.2827 19.3109 19.3109 19.5725 19.5725 19.8883 19.8883 19.9522 19.9522 20.2821 20.2821 20.5409 20.5409 20.6460 20.6460 20.7554 20.7554 20.8424 20.8424 21.2257 21.2257 21.2936 21.2936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9911 0.9911 0.8547 0.8547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 ( 17162 PWs) bands (ev): -53.1289 -53.1289 -53.1139 -53.1139 -53.0790 -53.0790 -53.0725 -53.0725 -53.0307 -53.0307 -53.0307 -53.0307 -52.9601 -52.9601 -52.9380 -52.9380 -25.7770 -25.7770 -25.7683 -25.7683 -25.7322 -25.7322 -25.6690 -25.6690 -25.6420 -25.6420 -25.5893 -25.5893 -25.5668 -25.5668 -25.4584 -25.4584 -23.6073 -23.6073 -23.5761 -23.5761 -23.5674 -23.5674 -23.5302 -23.5302 -22.8134 -22.8134 -22.7639 -22.7639 -22.6900 -22.6900 -22.6026 -22.6026 -22.5689 -22.5689 -22.4851 -22.4851 -22.4655 -22.4655 -22.4476 -22.4476 -22.4321 -22.4321 -22.4062 -22.4062 -22.3942 -22.3942 -22.2946 -22.2946 -22.2464 -22.2464 -22.2433 -22.2433 -22.1833 -22.1833 -22.1407 -22.1407 -4.7539 -4.7539 -4.6880 -4.6880 -4.6816 -4.6816 -4.6029 -4.6029 -3.4870 -3.4870 -3.3860 -3.3860 -3.3800 -3.3800 -3.2665 -3.2665 -3.1664 -3.1664 -3.0551 -3.0551 -3.0447 -3.0447 -2.9782 -2.9782 13.1551 13.1551 13.5488 13.5488 13.7349 13.7349 14.0822 14.0822 14.2226 14.2226 14.4138 14.4138 14.4786 14.4786 14.5534 14.5534 14.6623 14.6623 14.7829 14.7829 14.8509 14.8509 14.8730 14.8730 15.0842 15.0842 15.3842 15.3842 15.4093 15.4093 15.4568 15.4568 15.5339 15.5339 15.9455 15.9455 15.9840 15.9840 16.0429 16.0429 16.0571 16.0571 16.1045 16.1045 16.1050 16.1050 16.1346 16.1346 16.1815 16.1815 16.2309 16.2309 16.2726 16.2726 16.3179 16.3179 16.3741 16.3741 16.4553 16.4553 16.4985 16.4985 16.5868 16.5868 16.5987 16.5987 16.7765 16.7765 17.4846 17.4846 18.0002 18.0002 18.1160 18.1160 18.2164 18.2164 18.3391 18.3391 18.3521 18.3521 18.4204 18.4204 18.7852 18.7852 19.0556 19.0556 19.3287 19.3287 19.7877 19.7877 19.9166 19.9166 20.0003 20.0003 20.1351 20.1351 20.1462 20.1462 20.2387 20.2387 20.3479 20.3479 20.4458 20.4458 21.1056 21.1056 21.2588 21.2588 21.4409 21.4410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.7686 0.7686 0.0004 0.0004 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1993 ( 17150 PWs) bands (ev): -53.1251 -53.1251 -53.1176 -53.1176 -53.0780 -53.0780 -53.0748 -53.0748 -53.0307 -53.0307 -53.0307 -53.0307 -52.9539 -52.9539 -52.9430 -52.9430 -25.7751 -25.7751 -25.7710 -25.7710 -25.7174 -25.7174 -25.6854 -25.6854 -25.6375 -25.6375 -25.6215 -25.6215 -25.5198 -25.5198 -25.4752 -25.4752 -23.6033 -23.6033 -23.5912 -23.5912 -23.5507 -23.5507 -23.5356 -23.5356 -22.8029 -22.8029 -22.7795 -22.7795 -22.6626 -22.6626 -22.6141 -22.6141 -22.5667 -22.5667 -22.5232 -22.5232 -22.4666 -22.4666 -22.4543 -22.4543 -22.4361 -22.4361 -22.4203 -22.4203 -22.3405 -22.3405 -22.2894 -22.2894 -22.2552 -22.2552 -22.2136 -22.2136 -22.1939 -22.1939 -22.1588 -22.1588 -4.7445 -4.7445 -4.7196 -4.7196 -4.6463 -4.6463 -4.6151 -4.6151 -3.4752 -3.4752 -3.4375 -3.4375 -3.3274 -3.3274 -3.2791 -3.2791 -3.1493 -3.1493 -3.0981 -3.0981 -3.0119 -3.0119 -2.9865 -2.9865 13.2260 13.2260 13.3681 13.3681 14.0114 14.0114 14.1709 14.1709 14.2383 14.2383 14.3489 14.3489 14.4666 14.4666 14.5852 14.5852 14.6402 14.6402 14.6967 14.6967 14.8194 14.8194 14.8748 14.8748 15.1367 15.1367 15.3350 15.3350 15.4107 15.4107 15.4319 15.4319 15.5393 15.5393 15.5804 15.5804 15.7627 15.7627 15.8279 15.8279 16.0505 16.0505 16.0809 16.0809 16.1064 16.1064 16.1411 16.1411 16.1613 16.1613 16.1699 16.1699 16.2011 16.2011 16.2410 16.2410 16.4653 16.4653 16.4863 16.4863 16.7390 16.7390 16.8220 16.8220 17.2695 17.2695 17.3006 17.3006 17.6352 17.6352 17.7688 17.7688 17.8891 17.8891 18.1132 18.1132 18.1703 18.1703 18.1780 18.1780 18.3825 18.3825 18.4092 18.4092 19.2249 19.2249 19.2930 19.2930 19.3977 19.3977 19.7382 19.7382 19.9050 19.9050 20.0803 20.0803 20.1049 20.1049 20.6560 20.6560 20.6960 20.6960 20.9089 20.9089 21.0561 21.0561 21.1267 21.1267 21.6110 21.6110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9900 0.9900 0.9825 0.9825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17156 PWs) bands (ev): -53.1498 -53.1498 -53.1345 -53.1345 -53.0561 -53.0561 -53.0516 -53.0516 -53.0307 -53.0307 -53.0307 -53.0307 -52.9601 -52.9601 -52.9398 -52.9398 -25.7881 -25.7881 -25.7807 -25.7807 -25.7395 -25.7395 -25.7214 -25.7214 -25.6536 -25.6536 -25.5660 -25.5660 -25.5477 -25.5477 -25.4330 -25.4330 -23.6238 -23.6238 -23.5953 -23.5953 -23.5458 -23.5458 -23.5103 -23.5103 -22.8257 -22.8257 -22.8176 -22.8176 -22.6697 -22.6697 -22.6413 -22.6413 -22.6243 -22.6243 -22.5690 -22.5690 -22.4748 -22.4748 -22.4455 -22.4455 -22.4162 -22.4162 -22.3276 -22.3276 -22.2949 -22.2949 -22.2629 -22.2629 -22.2383 -22.2383 -22.2020 -22.2020 -22.1766 -22.1766 -22.1504 -22.1504 -4.7920 -4.7920 -4.7331 -4.7331 -4.6314 -4.6314 -4.5425 -4.5425 -3.4854 -3.4854 -3.4222 -3.4222 -3.3952 -3.3952 -3.2352 -3.2352 -3.1896 -3.1896 -3.0640 -3.0640 -3.0226 -3.0226 -2.9790 -2.9790 12.5219 12.5219 13.4060 13.4060 13.4535 13.4535 13.5596 13.5596 14.0154 14.0154 14.1600 14.1600 14.2005 14.2005 14.3936 14.3936 14.4503 14.4503 14.5124 14.5124 14.7074 14.7074 14.8987 14.8987 14.9514 14.9514 14.9726 14.9726 15.0295 15.0295 15.0791 15.0791 15.5208 15.5208 15.6560 15.6560 15.8435 15.8435 15.9295 15.9295 15.9606 15.9606 16.0126 16.0126 16.2169 16.2169 16.2506 16.2506 16.4048 16.4048 16.5734 16.5734 16.6584 16.6584 16.8735 16.8735 16.9491 16.9491 16.9801 16.9801 17.2075 17.2075 17.4604 17.4604 17.5869 17.5869 17.6460 17.6460 17.7953 17.7953 17.9527 17.9527 18.0056 18.0056 18.4241 18.4241 18.6200 18.6200 18.7781 18.7781 18.8339 18.8339 18.9745 18.9745 19.1727 19.1727 19.2846 19.2846 19.3761 19.3761 19.5447 19.5447 19.7577 19.7577 19.8434 19.8434 19.9074 19.9074 20.4985 20.4985 20.5721 20.5721 20.6689 20.6689 20.7124 20.7124 20.9046 20.9046 21.5085 21.5085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1993 ( 17137 PWs) bands (ev): -53.1461 -53.1461 -53.1385 -53.1385 -53.0553 -53.0553 -53.0531 -53.0531 -53.0307 -53.0307 -53.0307 -53.0307 -52.9545 -52.9545 -52.9445 -52.9445 -25.7866 -25.7866 -25.7824 -25.7824 -25.7334 -25.7334 -25.7244 -25.7244 -25.6446 -25.6446 -25.6122 -25.6122 -25.4960 -25.4960 -25.4502 -25.4502 -23.6187 -23.6187 -23.6054 -23.6054 -23.5338 -23.5338 -23.5171 -23.5171 -22.8244 -22.8244 -22.8190 -22.8190 -22.6541 -22.6541 -22.6424 -22.6424 -22.6087 -22.6087 -22.5568 -22.5568 -22.5316 -22.5316 -22.5052 -22.5052 -22.3477 -22.3477 -22.3143 -22.3143 -22.2833 -22.2833 -22.2528 -22.2528 -22.2441 -22.2441 -22.2022 -22.2022 -22.1870 -22.1870 -22.1630 -22.1630 -4.7813 -4.7813 -4.7537 -4.7537 -4.6032 -4.6032 -4.5605 -4.5605 -3.4863 -3.4863 -3.4287 -3.4287 -3.3689 -3.3689 -3.2836 -3.2836 -3.1460 -3.1460 -3.0758 -3.0758 -3.0260 -3.0260 -2.9787 -2.9787 12.7024 12.7024 13.0543 13.0543 13.6528 13.6528 13.7669 13.7669 14.0101 14.0101 14.1350 14.1350 14.1585 14.1585 14.3762 14.3762 14.3931 14.3931 14.4179 14.4179 14.5887 14.5887 14.7415 14.7415 14.9612 14.9612 15.0453 15.0453 15.1409 15.1409 15.1882 15.1882 15.3006 15.3006 15.3824 15.3824 15.4814 15.4814 15.5192 15.5192 16.2261 16.2261 16.3350 16.3350 16.5216 16.5216 16.5963 16.5963 16.6357 16.6357 16.6706 16.6706 16.8638 16.8638 17.0663 17.0663 17.1089 17.1089 17.1808 17.1808 17.3040 17.3040 17.3969 17.3969 17.4477 17.4477 17.6246 17.6246 17.7124 17.7124 17.8570 17.8570 17.8792 17.8792 18.1284 18.1284 18.2637 18.2637 18.3174 18.3174 18.7215 18.7215 18.7630 18.7630 19.2325 19.2325 19.2646 19.2646 19.3618 19.3618 19.5345 19.5345 19.8248 19.8248 19.9641 19.9641 20.4192 20.4192 20.6047 20.6047 20.7150 20.7150 20.8526 20.8526 20.8877 20.8877 20.9087 20.9087 21.2105 21.2105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0929 0.0929 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4811-0.0000 ( 17148 PWs) bands (ev): -53.1289 -53.1289 -53.1139 -53.1139 -53.0790 -53.0790 -53.0724 -53.0724 -53.0307 -53.0307 -53.0307 -53.0307 -52.9601 -52.9601 -52.9380 -52.9380 -25.7742 -25.7742 -25.7675 -25.7675 -25.7327 -25.7327 -25.6761 -25.6761 -25.6387 -25.6387 -25.5893 -25.5893 -25.5668 -25.5668 -25.4577 -25.4577 -23.6070 -23.6070 -23.5759 -23.5759 -23.5670 -23.5670 -23.5311 -23.5311 -22.8087 -22.8087 -22.7765 -22.7765 -22.6595 -22.6595 -22.6221 -22.6221 -22.5854 -22.5854 -22.5091 -22.5091 -22.4591 -22.4591 -22.4503 -22.4503 -22.4337 -22.4337 -22.3795 -22.3795 -22.3575 -22.3575 -22.2944 -22.2944 -22.2781 -22.2781 -22.2307 -22.2307 -22.1794 -22.1794 -22.1535 -22.1535 -4.7552 -4.7552 -4.6996 -4.6996 -4.6717 -4.6717 -4.6002 -4.6002 -3.5022 -3.5022 -3.3929 -3.3929 -3.3583 -3.3583 -3.2454 -3.2454 -3.1824 -3.1824 -3.0792 -3.0792 -3.0365 -3.0365 -2.9659 -2.9659 13.2059 13.2059 13.6329 13.6329 13.9143 13.9143 14.1147 14.1147 14.1382 14.1382 14.2484 14.2484 14.3935 14.3935 14.4855 14.4855 14.5927 14.5927 14.7764 14.7764 14.8152 14.8152 14.9432 14.9432 15.1656 15.1656 15.2294 15.2294 15.2606 15.2606 15.5059 15.5059 15.5441 15.5441 15.6347 15.6347 15.8038 15.8038 15.9358 15.9358 15.9655 15.9655 16.1168 16.1168 16.1366 16.1366 16.1572 16.1572 16.2023 16.2023 16.2407 16.2407 16.2688 16.2688 16.3169 16.3169 16.4870 16.4870 16.5897 16.5897 16.6304 16.6304 16.8260 16.8260 16.8735 16.8735 17.1600 17.1600 17.5235 17.5235 17.7034 17.7034 17.9907 17.9907 18.0721 18.0721 18.2956 18.2956 18.4535 18.4535 18.6791 18.6791 18.9773 18.9773 19.0506 19.0506 19.3326 19.3326 19.5548 19.5548 19.6442 19.6442 19.9729 19.9729 20.1750 20.1750 20.2318 20.2318 20.3689 20.3689 20.5462 20.5462 20.6004 20.6004 20.9446 20.9446 21.0394 21.0394 21.5925 21.5925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0097 0.0097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4811 0.1993 ( 17165 PWs) bands (ev): -53.1251 -53.1251 -53.1176 -53.1176 -53.0779 -53.0779 -53.0748 -53.0748 -53.0307 -53.0307 -53.0307 -53.0307 -52.9539 -52.9539 -52.9430 -52.9430 -25.7735 -25.7735 -25.7688 -25.7688 -25.7187 -25.7187 -25.6892 -25.6892 -25.6370 -25.6370 -25.6218 -25.6218 -25.5194 -25.5194 -25.4746 -25.4746 -23.6030 -23.6030 -23.5907 -23.5907 -23.5509 -23.5509 -23.5362 -23.5362 -22.8019 -22.8019 -22.7825 -22.7825 -22.6449 -22.6449 -22.6192 -22.6192 -22.5848 -22.5848 -22.5273 -22.5273 -22.5007 -22.5007 -22.4650 -22.4650 -22.4048 -22.4048 -22.3790 -22.3790 -22.3316 -22.3316 -22.2999 -22.2999 -22.2530 -22.2530 -22.2158 -22.2158 -22.1965 -22.1965 -22.1709 -22.1709 -4.7469 -4.7469 -4.7217 -4.7217 -4.6456 -4.6456 -4.6115 -4.6115 -3.5019 -3.5019 -3.4067 -3.4067 -3.3433 -3.3433 -3.2474 -3.2474 -3.1743 -3.1743 -3.0860 -3.0860 -3.0416 -3.0416 -2.9631 -2.9631 13.2991 13.2991 13.4764 13.4764 14.0587 14.0587 14.1013 14.1013 14.2759 14.2759 14.3532 14.3532 14.4287 14.4287 14.5001 14.5001 14.5776 14.5776 14.6481 14.6481 14.7721 14.7721 14.8390 14.8390 15.1248 15.1248 15.2470 15.2470 15.2771 15.2771 15.3605 15.3605 15.4387 15.4387 15.4764 15.4764 15.7212 15.7212 15.8331 15.8331 15.9041 15.9041 15.9510 15.9510 16.0310 16.0310 16.1512 16.1512 16.2156 16.2156 16.2639 16.2639 16.3479 16.3479 16.4926 16.4926 16.6520 16.6520 16.7513 16.7513 16.9836 16.9836 17.1423 17.1423 17.1914 17.1914 17.2520 17.2520 17.5570 17.5570 17.6555 17.6555 17.7602 17.7602 17.9130 17.9130 18.2768 18.2768 18.3408 18.3408 18.4079 18.4079 18.4905 18.4905 19.1260 19.1260 19.2052 19.2052 19.4392 19.4392 19.6364 19.6364 20.0834 20.0834 20.1423 20.1423 20.3706 20.3706 20.4672 20.4672 20.6996 20.6996 20.7893 20.7893 20.8813 20.8813 21.0798 21.0798 21.4958 21.4958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0378 0.0378 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17172 PWs) bands (ev): -53.1146 -53.1146 -53.0940 -53.0940 -53.0940 -53.0940 -53.0925 -53.0925 -53.0308 -53.0308 -53.0308 -53.0308 -52.9601 -52.9601 -52.9375 -52.9375 -25.7679 -25.7679 -25.7634 -25.7634 -25.7308 -25.7308 -25.6410 -25.6410 -25.6306 -25.6306 -25.6263 -25.6263 -25.5670 -25.5670 -25.4672 -25.4672 -23.5908 -23.5908 -23.5854 -23.5854 -23.5562 -23.5562 -23.5506 -23.5506 -22.8027 -22.8027 -22.7636 -22.7636 -22.6399 -22.6399 -22.6027 -22.6027 -22.6025 -22.6025 -22.5101 -22.5101 -22.4467 -22.4467 -22.4440 -22.4440 -22.4186 -22.4186 -22.3822 -22.3822 -22.3677 -22.3677 -22.3418 -22.3418 -22.2843 -22.2843 -22.2418 -22.2418 -22.1770 -22.1770 -22.1656 -22.1656 -4.7301 -4.7301 -4.7074 -4.7074 -4.6685 -4.6685 -4.6300 -4.6300 -3.5167 -3.5167 -3.3938 -3.3938 -3.3216 -3.3216 -3.2267 -3.2267 -3.2015 -3.2015 -3.1028 -3.1028 -3.0343 -3.0343 -2.9542 -2.9542 13.6292 13.6292 13.8051 13.8051 14.1397 14.1397 14.1666 14.1666 14.2111 14.2111 14.2209 14.2209 14.5772 14.5772 14.7188 14.7188 14.7374 14.7374 14.8209 14.8209 15.0124 15.0124 15.0343 15.0343 15.1457 15.1457 15.1710 15.1710 15.2336 15.2336 15.2876 15.2876 15.3293 15.3293 15.4586 15.4586 15.4885 15.4885 15.7343 15.7343 15.7547 15.7547 15.9362 15.9362 15.9771 15.9771 15.9779 15.9779 16.2281 16.2281 16.2465 16.2465 16.3095 16.3095 16.3172 16.3172 16.6121 16.6121 16.6450 16.6450 16.7267 16.7267 17.0237 17.0237 17.0386 17.0386 17.0812 17.0812 17.5897 17.5897 17.6121 17.6121 17.8035 17.8035 17.8435 17.8435 17.9347 17.9347 17.9524 17.9524 18.9123 18.9123 18.9565 18.9565 19.1529 19.1529 19.1784 19.1784 19.7920 19.7920 19.8094 19.8094 19.9176 19.9176 19.9226 19.9226 20.2910 20.2910 20.3407 20.3407 20.8644 20.8644 20.9043 20.9043 20.9075 20.9075 20.9523 20.9523 21.6871 21.6871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1993 ( 17142 PWs) bands (ev): -53.1096 -53.1096 -53.0986 -53.0986 -53.0940 -53.0940 -53.0940 -53.0940 -53.0308 -53.0308 -53.0308 -53.0308 -52.9538 -52.9538 -52.9426 -52.9426 -25.7685 -25.7685 -25.7634 -25.7634 -25.7142 -25.7142 -25.6707 -25.6707 -25.6389 -25.6389 -25.6263 -25.6263 -25.5281 -25.5281 -25.4840 -25.4840 -23.5918 -23.5918 -23.5860 -23.5860 -23.5551 -23.5551 -23.5499 -23.5499 -22.7957 -22.7957 -22.7682 -22.7682 -22.6329 -22.6329 -22.6009 -22.6009 -22.5979 -22.5979 -22.5252 -22.5252 -22.4956 -22.4956 -22.4280 -22.4280 -22.4146 -22.4146 -22.3807 -22.3807 -22.3547 -22.3547 -22.3403 -22.3403 -22.2472 -22.2472 -22.2278 -22.2278 -22.1971 -22.1971 -22.1843 -22.1843 -4.7306 -4.7306 -4.7048 -4.7048 -4.6673 -4.6673 -4.6325 -4.6325 -3.5184 -3.5184 -3.3981 -3.3981 -3.3203 -3.3203 -3.2127 -3.2127 -3.2019 -3.2019 -3.1046 -3.1046 -3.0484 -3.0484 -2.9488 -2.9488 13.6539 13.6539 13.7338 13.7338 14.2026 14.2026 14.2250 14.2250 14.3623 14.3623 14.3797 14.3797 14.4611 14.4611 14.4931 14.4931 14.7084 14.7084 14.9267 14.9267 15.0534 15.0534 15.0717 15.0717 15.1383 15.1383 15.1684 15.1684 15.1820 15.1820 15.3687 15.3687 15.3916 15.3916 15.4133 15.4133 15.4573 15.4573 15.5317 15.5317 15.5568 15.5568 15.7516 15.7516 15.8853 15.8853 15.8901 15.8901 16.0820 16.0820 16.1016 16.1016 16.4996 16.4996 16.6453 16.6453 16.6668 16.6668 16.7185 16.7185 17.1309 17.1309 17.1723 17.1723 17.1935 17.1935 17.2674 17.2674 17.5484 17.5484 17.5694 17.5694 17.6762 17.6762 17.7274 17.7274 17.9419 17.9419 18.0965 18.0965 18.4806 18.4806 18.5165 18.5165 19.0980 19.0980 19.1188 19.1188 19.5599 19.5599 19.5910 19.5910 20.2065 20.2065 20.2509 20.2509 20.4274 20.4274 20.4481 20.4481 20.7414 20.7414 20.8121 20.8121 20.8149 20.8149 20.8892 20.8892 21.7007 21.7474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 18.2327 ev ! total energy = -1840.94100047 Ry Harris-Foulkes estimate = -1840.94100047 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -543.41125676 Ry hartree contribution = 366.47742424 Ry xc contribution = -233.29654605 Ry ewald contribution = -1430.71003388 Ry smearing contrib. (-TS) = -0.00058803 Ry convergence has been achieved in 11 iterations Writing output data file YRu2.save init_run : 7.61s CPU 7.74s WALL ( 1 calls) electrons : 242.48s CPU 244.15s WALL ( 1 calls) Called by init_run: wfcinit : 7.31s CPU 7.40s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 213.08s CPU 214.51s WALL ( 11 calls) sum_band : 27.84s CPU 28.03s WALL ( 11 calls) v_of_rho : 0.09s CPU 0.08s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.08s WALL ( 12 calls) newd : 1.51s CPU 1.53s WALL ( 12 calls) mix_rho : 0.05s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.31s WALL ( 322 calls) cegterg : 208.28s CPU 209.61s WALL ( 154 calls) Called by sum_band: sum_band:bec : 0.89s CPU 0.91s WALL ( 154 calls) addusdens : 0.32s CPU 0.32s WALL ( 11 calls) Called by *egterg: h_psi : 130.34s CPU 131.58s WALL ( 707 calls) s_psi : 7.37s CPU 7.38s WALL ( 707 calls) g_psi : 0.16s CPU 0.15s WALL ( 539 calls) cdiaghg : 52.47s CPU 52.63s WALL ( 693 calls) cegterg:over : 9.54s CPU 9.53s WALL ( 539 calls) cegterg:upda : 6.56s CPU 6.56s WALL ( 539 calls) cegterg:last : 2.72s CPU 2.73s WALL ( 154 calls) cdiaghg:chol : 2.27s CPU 2.38s WALL ( 693 calls) cdiaghg:inve : 1.96s CPU 1.95s WALL ( 693 calls) cdiaghg:para : 4.24s CPU 4.20s WALL ( 1386 calls) Called by h_psi: h_psi:vloc : 109.96s CPU 111.34s WALL ( 707 calls) h_psi:vnl : 19.95s CPU 19.86s WALL ( 707 calls) add_vuspsi : 10.33s CPU 10.28s WALL ( 707 calls) General routines calbec : 13.35s CPU 13.27s WALL ( 861 calls) fft : 0.12s CPU 0.15s WALL ( 224 calls) fftw : 127.96s CPU 129.67s WALL ( 392788 calls) Parallel routines fft_scatter : 83.08s CPU 84.32s WALL ( 393012 calls) PWSCF : 4m21.90s CPU 4m26.02s WALL This run was terminated on: 9:26:44 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=