Program PWSCF v.5.4.0 starts on 28Mar2017 at 16:11:43 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 35 28 7 2463 1746 247 Max 36 29 8 2480 1769 260 Sum 2587 2065 571 178129 126559 18367 bravais-lattice index = 14 lattice parameter (alat) = 9.6735 a.u. unit-cell volume = 1308.1483 (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 = 402.0000 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)= 9.673507 celldm(2)= 1.000000 celldm(3)= 1.668685 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 1.668685 ) 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 0.599274 ) 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 Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 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 1173 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) Sc 11.00 44.95590 Sc( 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 ) ( -0.8343426 ) 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 ) ( 0.8343426 ) 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 ) ( -0.8343426 ) 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 ) ( -0.8343426 ) 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 ) ( 0.8343426 ) 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 ) ( 0.8343426 ) 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 ) ( 0.8343426 ) 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 ) ( -0.8343426 ) 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 ) ( 0.8343426 ) 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 ) ( 0.8343426 ) 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 ) ( -0.8343426 ) 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 ) ( -0.8343426 ) 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 0.1997581), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1997581), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1997581), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1997581), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1997581), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1997581), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1997581), 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: 178129 G-vectors FFT dimensions: ( 64, 64, 108) Smooth grid: 126559 G-vectors FFT dimensions: ( 60, 60, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.46 Mb ( 464, 206) NL pseudopotentials 1.44 Mb ( 232, 408) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2478) G-vector shells 0.01 Mb ( 1204) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.83 Mb ( 464, 824) Each subspace H/S matrix 0.29 Mb ( 137, 137) Each matrix 2.56 Mb ( 408, 2, 206) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 171.98354, renormalised to 172.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 10.3 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 35.2 secs total energy = -1894.20354746 Ry Harris-Foulkes estimate = -1899.62597198 Ry estimated scf accuracy < 6.63831309 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-03, avg # of iterations = 4.4 total cpu time spent up to now is 70.5 secs total energy = -1895.18040089 Ry Harris-Foulkes estimate = -1907.07678385 Ry estimated scf accuracy < 33.82554813 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-03, avg # of iterations = 4.9 total cpu time spent up to now is 97.7 secs total energy = -1898.44628340 Ry Harris-Foulkes estimate = -1898.73879828 Ry estimated scf accuracy < 2.54301700 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-03, avg # of iterations = 1.9 total cpu time spent up to now is 118.3 secs total energy = -1898.46603569 Ry Harris-Foulkes estimate = -1898.56347474 Ry estimated scf accuracy < 1.19032806 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-04, avg # of iterations = 5.6 total cpu time spent up to now is 144.4 secs total energy = -1898.49048137 Ry Harris-Foulkes estimate = -1898.55465203 Ry estimated scf accuracy < 0.48331941 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-04, avg # of iterations = 5.8 total cpu time spent up to now is 174.1 secs total energy = -1898.49592653 Ry Harris-Foulkes estimate = -1898.53479245 Ry estimated scf accuracy < 0.14198066 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.25E-05, avg # of iterations = 6.1 total cpu time spent up to now is 204.5 secs total energy = -1898.52229757 Ry Harris-Foulkes estimate = -1898.52545749 Ry estimated scf accuracy < 0.00919192 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-06, avg # of iterations = 5.4 total cpu time spent up to now is 235.1 secs total energy = -1898.52496759 Ry Harris-Foulkes estimate = -1898.52503007 Ry estimated scf accuracy < 0.00020254 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-07, avg # of iterations = 5.0 total cpu time spent up to now is 267.0 secs total energy = -1898.52524865 Ry Harris-Foulkes estimate = -1898.52525845 Ry estimated scf accuracy < 0.00004346 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-08, avg # of iterations = 3.1 total cpu time spent up to now is 289.4 secs total energy = -1898.52524789 Ry Harris-Foulkes estimate = -1898.52525392 Ry estimated scf accuracy < 0.00002789 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 2.7 total cpu time spent up to now is 309.7 secs total energy = -1898.52524999 Ry Harris-Foulkes estimate = -1898.52525053 Ry estimated scf accuracy < 0.00000275 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-09, avg # of iterations = 4.9 total cpu time spent up to now is 338.7 secs total energy = -1898.52525097 Ry Harris-Foulkes estimate = -1898.52525109 Ry estimated scf accuracy < 0.00000040 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-10, avg # of iterations = 1.7 total cpu time spent up to now is 356.6 secs total energy = -1898.52525100 Ry Harris-Foulkes estimate = -1898.52525101 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-11, avg # of iterations = 5.2 total cpu time spent up to now is 393.4 secs total energy = -1898.52525103 Ry Harris-Foulkes estimate = -1898.52525103 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.64E-12, avg # of iterations = 1.0 total cpu time spent up to now is 412.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15783 PWs) bands (ev): -53.5219 -53.5219 -53.4969 -53.4969 -53.3270 -53.3270 -53.3270 -53.3270 -53.3270 -53.3270 -53.3270 -53.3270 -53.2587 -53.2587 -53.2328 -53.2328 -31.2046 -31.2046 -31.1928 -31.1928 -31.1579 -31.1579 -31.1448 -31.1448 -26.2086 -26.2086 -26.1827 -26.1827 -26.0989 -26.0989 -26.0929 -26.0929 -26.0101 -26.0101 -25.8779 -25.8779 -25.7846 -25.7846 -25.6563 -25.6563 -23.2589 -23.2589 -23.2561 -23.2561 -23.0613 -23.0613 -23.0561 -23.0561 -23.0249 -23.0249 -22.9699 -22.9699 -22.8218 -22.8218 -22.7572 -22.7572 -22.6809 -22.6809 -22.6165 -22.6165 -22.5065 -22.5065 -22.4686 -22.4686 -22.4416 -22.4416 -22.3793 -22.3793 -22.3758 -22.3758 -22.3497 -22.3497 -10.2276 -10.2276 -10.1988 -10.1988 -10.1259 -10.1259 -10.0768 -10.0768 -9.7364 -9.7364 -9.7278 -9.7278 -9.7240 -9.7240 -9.6488 -9.6488 -9.6301 -9.6301 -9.5712 -9.5712 -9.5605 -9.5605 -9.5497 -9.5497 11.1995 11.1995 12.0894 12.0894 12.1806 12.1806 12.4904 12.4904 13.4320 13.4320 13.4424 13.4424 13.4942 13.4942 13.6426 13.6426 13.7971 13.7971 13.8059 13.8059 13.8686 13.8686 13.8969 13.8969 14.0916 14.0916 14.2324 14.2324 14.4528 14.4528 14.4726 14.4726 14.8553 14.8553 14.9170 14.9170 15.4686 15.4686 15.5860 15.5860 15.6297 15.6297 15.8559 15.8559 15.9144 15.9144 16.1953 16.1953 16.2682 16.2682 16.4938 16.4938 17.7340 17.7340 17.7601 17.7601 17.8641 17.8641 17.9170 17.9170 17.9583 17.9583 17.9617 17.9617 17.9820 17.9820 18.1327 18.1327 18.1506 18.1506 18.1644 18.1644 18.2284 18.2284 18.4140 18.4140 18.4681 18.4681 18.4898 18.4898 18.5349 18.5349 18.5525 18.5525 18.5535 18.5535 18.7132 18.7132 19.1409 19.1409 19.5260 19.5260 19.5363 19.5363 19.7114 19.7114 19.8099 19.8099 19.9009 19.9009 20.2270 20.2270 20.2398 20.2398 20.5983 20.5983 20.6823 20.6823 20.9706 20.9706 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 0.9999 0.9999 0.2047 0.2047 0.0644 0.0644 0.0244 0.0244 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1998 ( 15838 PWs) bands (ev): -53.5161 -53.5161 -53.5037 -53.5037 -53.3270 -53.3270 -53.3270 -53.3270 -53.3270 -53.3270 -53.3270 -53.3270 -53.2518 -53.2518 -53.2389 -53.2389 -31.2022 -31.2022 -31.1965 -31.1965 -31.1539 -31.1539 -31.1475 -31.1475 -26.2030 -26.2030 -26.1903 -26.1903 -26.0974 -26.0974 -26.0944 -26.0944 -25.9861 -25.9861 -25.9270 -25.9270 -25.7357 -25.7357 -25.6784 -25.6784 -23.2596 -23.2596 -23.2580 -23.2580 -23.0590 -23.0590 -23.0553 -23.0553 -22.9835 -22.9835 -22.9423 -22.9423 -22.8728 -22.8728 -22.8712 -22.8712 -22.5815 -22.5815 -22.5658 -22.5658 -22.5178 -22.5178 -22.4968 -22.4968 -22.4338 -22.4338 -22.3999 -22.3999 -22.3712 -22.3712 -22.3569 -22.3569 -10.2221 -10.2221 -10.2084 -10.2084 -10.1115 -10.1115 -10.0876 -10.0876 -9.7343 -9.7343 -9.7300 -9.7300 -9.7107 -9.7107 -9.6787 -9.6787 -9.6041 -9.6041 -9.5802 -9.5802 -9.5577 -9.5577 -9.5523 -9.5523 11.4013 11.4013 11.8016 11.8016 12.3185 12.3185 12.7232 12.7232 13.0405 13.0405 13.3589 13.3589 13.4885 13.4885 13.4972 13.4972 13.6311 13.6311 13.6341 13.6341 14.1007 14.1007 14.1397 14.1397 14.1476 14.1476 14.2511 14.2511 14.5272 14.5272 14.5394 14.5394 14.6317 14.6317 14.6892 14.6892 15.0263 15.0263 15.0447 15.0447 16.3862 16.3862 16.5869 16.5869 16.6524 16.6524 16.6802 16.6802 16.6868 16.6868 16.7500 16.7500 17.3088 17.3088 17.3917 17.3917 17.4066 17.4066 17.6360 17.6360 17.6436 17.6436 17.9180 17.9180 17.9662 17.9662 17.9781 17.9781 18.0337 18.0337 18.0524 18.0524 18.1485 18.1485 18.1877 18.1877 18.2497 18.2497 18.3314 18.3314 18.3475 18.3475 18.4097 18.4097 19.0233 19.0233 19.0779 19.0779 19.5275 19.5275 19.5747 19.5747 19.6233 19.6233 19.8676 19.8676 19.8685 19.8685 20.1469 20.1469 20.1668 20.1668 20.5821 20.5821 20.6175 20.6175 20.7104 20.7104 20.7855 20.7855 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 0.9973 0.9973 0.9894 0.9894 0.0744 0.0744 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15784 PWs) bands (ev): -53.5118 -53.5118 -53.4870 -53.4870 -53.3405 -53.3405 -53.3371 -53.3371 -53.3270 -53.3270 -53.3270 -53.3270 -53.2587 -53.2587 -53.2298 -53.2298 -31.2021 -31.2021 -31.1901 -31.1901 -31.1608 -31.1608 -31.1476 -31.1476 -26.1868 -26.1868 -26.1662 -26.1662 -26.0896 -26.0896 -26.0871 -26.0871 -26.0013 -26.0013 -25.8781 -25.8781 -25.8014 -25.8014 -25.6695 -25.6695 -23.2435 -23.2435 -23.2347 -23.2347 -23.0486 -23.0486 -23.0395 -23.0395 -23.0160 -23.0160 -22.9597 -22.9597 -22.8128 -22.8128 -22.7583 -22.7583 -22.6976 -22.6976 -22.6171 -22.6171 -22.5369 -22.5369 -22.4747 -22.4747 -22.4582 -22.4582 -22.4202 -22.4202 -22.3919 -22.3919 -22.3676 -22.3676 -10.2216 -10.2216 -10.1943 -10.1943 -10.1328 -10.1328 -10.0881 -10.0881 -9.7331 -9.7331 -9.7242 -9.7242 -9.7188 -9.7188 -9.6447 -9.6447 -9.6322 -9.6322 -9.5730 -9.5730 -9.5635 -9.5635 -9.5516 -9.5516 11.4734 11.4734 12.3651 12.3651 12.4072 12.4072 12.6087 12.6087 13.4866 13.4866 13.6246 13.6246 13.6393 13.6393 13.6438 13.6438 13.8804 13.8804 13.9537 13.9537 13.9793 13.9793 14.0664 14.0664 14.1617 14.1617 14.3455 14.3455 14.4064 14.4064 14.5173 14.5173 14.9672 14.9672 15.0475 15.0475 15.5444 15.5444 15.6105 15.6105 15.6264 15.6264 15.7498 15.7498 15.9512 15.9512 16.1136 16.1136 16.2259 16.2259 16.3238 16.3238 16.8725 16.8725 17.1812 17.1812 17.3420 17.3420 17.5292 17.5292 17.5852 17.5852 17.6330 17.6330 17.6959 17.6959 17.8179 17.8179 17.8838 17.8838 18.1670 18.1670 18.3070 18.3070 18.4829 18.4829 18.5514 18.5514 18.5744 18.5744 18.8506 18.8506 18.9391 18.9391 18.9643 18.9643 18.9924 18.9924 19.1525 19.1525 19.2163 19.2163 19.4855 19.4855 19.7139 19.7139 19.7567 19.7567 19.8284 19.8284 20.2419 20.2419 20.3261 20.3261 20.3640 20.3640 20.5335 20.5335 20.5912 20.5912 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 0.0203 0.0203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1998 ( 15817 PWs) bands (ev): -53.5060 -53.5060 -53.4937 -53.4937 -53.3399 -53.3399 -53.3383 -53.3383 -53.3270 -53.3270 -53.3270 -53.3270 -53.2508 -53.2508 -53.2364 -53.2364 -31.1997 -31.1997 -31.1939 -31.1939 -31.1566 -31.1566 -31.1503 -31.1503 -26.1823 -26.1823 -26.1722 -26.1722 -26.0879 -26.0879 -26.0869 -26.0869 -25.9817 -25.9817 -25.9280 -25.9280 -25.7497 -25.7497 -25.6918 -25.6918 -23.2424 -23.2424 -23.2378 -23.2378 -23.0414 -23.0414 -23.0377 -23.0377 -22.9825 -22.9825 -22.9343 -22.9343 -22.8738 -22.8738 -22.8612 -22.8612 -22.6043 -22.6043 -22.5619 -22.5619 -22.5469 -22.5469 -22.4923 -22.4923 -22.4584 -22.4584 -22.4255 -22.4255 -22.3982 -22.3982 -22.3790 -22.3790 -10.2164 -10.2164 -10.2035 -10.2035 -10.1193 -10.1193 -10.0977 -10.0977 -9.7322 -9.7322 -9.7277 -9.7277 -9.7045 -9.7045 -9.6741 -9.6741 -9.6062 -9.6062 -9.5828 -9.5828 -9.5597 -9.5597 -9.5540 -9.5540 11.6659 11.6659 12.0501 12.0501 12.5379 12.5379 12.8906 12.8906 13.2121 13.2121 13.4382 13.4382 13.5568 13.5568 13.7003 13.7003 13.7170 13.7170 13.8334 13.8334 14.0866 14.0866 14.1246 14.1246 14.2969 14.2969 14.3707 14.3707 14.5182 14.5182 14.6202 14.6202 14.7190 14.7190 14.7819 14.7819 14.9709 14.9709 15.0707 15.0707 16.3853 16.3853 16.4812 16.4812 16.5228 16.5228 16.5509 16.5509 16.5873 16.5873 16.7034 16.7034 16.8236 16.8236 17.0244 17.0244 17.1730 17.1730 17.3926 17.3926 17.4214 17.4214 17.5496 17.5496 17.6534 17.6534 17.7117 17.7117 17.8104 17.8104 17.9303 17.9303 17.9783 17.9783 18.1304 18.1304 18.4533 18.4533 18.5100 18.5100 18.5594 18.5594 18.6166 18.6166 19.0117 19.0117 19.1504 19.1504 19.3492 19.3492 19.4405 19.4405 19.5395 19.5395 19.6039 19.6039 19.9502 19.9502 20.1818 20.1818 20.2511 20.2511 20.3473 20.3473 20.5341 20.5341 20.5435 20.5435 20.6856 20.6856 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 0.2332 0.2332 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15808 PWs) bands (ev): -53.4856 -53.4856 -53.4614 -53.4614 -53.3719 -53.3719 -53.3634 -53.3634 -53.3271 -53.3271 -53.3270 -53.3270 -53.2587 -53.2587 -53.2251 -53.2251 -31.1955 -31.1955 -31.1829 -31.1829 -31.1683 -31.1683 -31.1548 -31.1548 -26.1501 -26.1501 -26.1351 -26.1351 -26.0841 -26.0841 -26.0429 -26.0429 -25.9741 -25.9741 -25.8789 -25.8789 -25.8483 -25.8483 -25.7028 -25.7028 -23.2189 -23.2189 -23.1827 -23.1827 -23.0536 -23.0536 -22.9820 -22.9820 -22.9691 -22.9691 -22.9076 -22.9076 -22.7947 -22.7947 -22.7665 -22.7665 -22.7302 -22.7302 -22.6327 -22.6327 -22.6217 -22.6217 -22.5553 -22.5553 -22.4890 -22.4890 -22.4807 -22.4807 -22.4313 -22.4313 -22.3663 -22.3663 -10.2067 -10.2067 -10.1815 -10.1815 -10.1498 -10.1498 -10.1138 -10.1138 -9.7373 -9.7373 -9.7078 -9.7078 -9.7060 -9.7060 -9.6486 -9.6486 -9.6252 -9.6252 -9.5810 -9.5810 -9.5683 -9.5683 -9.5525 -9.5525 12.1498 12.1498 12.8656 12.8656 12.9447 12.9447 13.0521 13.0521 13.5784 13.5784 13.6140 13.6140 13.8617 13.8617 14.0704 14.0704 14.1815 14.1815 14.2053 14.2053 14.2373 14.2373 14.3800 14.3800 14.4159 14.4159 14.6939 14.6939 14.7120 14.7120 14.8550 14.8550 15.0514 15.0514 15.3771 15.3771 15.4623 15.4623 15.5126 15.5126 15.6524 15.6524 15.6800 15.6800 15.8753 15.8753 15.9641 15.9641 16.0398 16.0398 16.0718 16.0718 16.1703 16.1703 16.3730 16.3730 16.4480 16.4480 16.6632 16.6632 16.8236 16.8236 16.8882 16.8882 16.9893 16.9893 17.4986 17.4986 17.5531 17.5531 17.9481 17.9481 18.2089 18.2089 18.2262 18.2262 18.3100 18.3100 18.3633 18.3633 18.6017 18.6017 18.6825 18.6825 18.8467 18.8467 19.2537 19.2537 19.3672 19.3672 19.4033 19.4033 19.4731 19.4731 19.6140 19.6140 19.6466 19.6466 19.8725 19.8725 19.9386 19.9386 20.3178 20.3178 20.3181 20.3181 20.6437 20.6437 20.6623 20.6623 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 0.0009 0.0009 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1998 ( 15811 PWs) bands (ev): -53.4799 -53.4799 -53.4678 -53.4678 -53.3704 -53.3704 -53.3664 -53.3664 -53.3271 -53.3271 -53.3270 -53.3270 -53.2492 -53.2492 -53.2326 -53.2326 -31.1933 -31.1933 -31.1875 -31.1875 -31.1634 -31.1634 -31.1572 -31.1572 -26.1468 -26.1468 -26.1396 -26.1396 -26.0712 -26.0712 -26.0503 -26.0503 -25.9661 -25.9661 -25.9322 -25.9322 -25.7849 -25.7849 -25.7253 -25.7253 -23.2106 -23.2106 -23.1929 -23.1929 -23.0266 -23.0266 -22.9904 -22.9904 -22.9489 -22.9489 -22.8909 -22.8909 -22.8749 -22.8749 -22.8327 -22.8327 -22.6583 -22.6583 -22.6283 -22.6283 -22.5851 -22.5851 -22.5325 -22.5325 -22.5242 -22.5242 -22.4650 -22.4650 -22.4332 -22.4332 -22.3880 -22.3880 -10.2022 -10.2022 -10.1907 -10.1907 -10.1377 -10.1377 -10.1208 -10.1208 -9.7335 -9.7335 -9.7222 -9.7222 -9.6877 -9.6877 -9.6642 -9.6642 -9.6107 -9.6107 -9.5909 -9.5909 -9.5626 -9.5626 -9.5553 -9.5553 12.2938 12.2938 12.5825 12.5825 13.1234 13.1234 13.2568 13.2568 13.5695 13.5695 13.6759 13.6759 13.7519 13.7519 13.9750 13.9750 14.0302 14.0302 14.1402 14.1402 14.2083 14.2083 14.2287 14.2287 14.5205 14.5205 14.7319 14.7319 14.7763 14.7763 14.8728 14.8728 14.9385 14.9385 15.0085 15.0085 15.1299 15.1299 15.2208 15.2208 15.7213 15.7213 15.8263 15.8263 15.9993 15.9993 16.2223 16.2223 16.2863 16.2863 16.3177 16.3177 16.4407 16.4407 16.5671 16.5671 16.8452 16.8452 16.8538 16.8538 16.9191 16.9191 16.9833 16.9833 17.1466 17.1466 17.4282 17.4282 17.5119 17.5119 17.6411 17.6411 17.9026 17.9026 17.9502 17.9502 18.0196 18.0196 18.0637 18.0637 18.4492 18.4492 18.5814 18.5814 19.0755 19.0755 19.1072 19.1072 19.1867 19.1867 19.3773 19.3773 19.4903 19.4903 19.5986 19.5986 19.7705 19.7705 20.0285 20.0285 20.0912 20.0912 20.2295 20.2295 20.4354 20.4354 20.5256 20.5256 20.7480 20.7480 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 0.9990 0.9990 0.9762 0.9762 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15814 PWs) bands (ev): -53.4653 -53.4653 -53.4408 -53.4408 -53.3943 -53.3943 -53.3843 -53.3843 -53.3271 -53.3271 -53.3271 -53.3271 -53.2587 -53.2587 -53.2232 -53.2232 -31.1901 -31.1901 -31.1771 -31.1771 -31.1741 -31.1741 -31.1606 -31.1606 -26.1374 -26.1374 -26.1207 -26.1207 -26.0821 -26.0821 -25.9899 -25.9899 -25.9612 -25.9612 -25.8884 -25.8884 -25.8790 -25.8790 -25.7253 -25.7253 -23.2101 -23.2101 -23.1479 -23.1479 -23.0636 -23.0636 -22.9666 -22.9666 -22.9000 -22.9000 -22.8247 -22.8247 -22.8024 -22.8024 -22.7630 -22.7630 -22.7343 -22.7343 -22.7219 -22.7219 -22.6956 -22.6956 -22.5895 -22.5895 -22.5085 -22.5085 -22.5072 -22.5072 -22.4348 -22.4348 -22.3651 -22.3651 -10.1953 -10.1953 -10.1669 -10.1669 -10.1655 -10.1655 -10.1315 -10.1315 -9.7396 -9.7396 -9.7005 -9.7005 -9.6975 -9.6975 -9.6537 -9.6537 -9.6206 -9.6206 -9.5781 -9.5781 -9.5778 -9.5778 -9.5517 -9.5517 12.5855 12.5855 12.9726 12.9726 13.2473 13.2473 13.6601 13.6601 13.6847 13.6847 13.7574 13.7574 14.0150 14.0150 14.2247 14.2247 14.2377 14.2377 14.3106 14.3106 14.3651 14.3651 14.3759 14.3759 14.5424 14.5424 14.9670 14.9670 15.0073 15.0073 15.0371 15.0371 15.2146 15.2146 15.6764 15.6764 15.7154 15.7154 15.7232 15.7232 15.7844 15.7844 15.8512 15.8512 15.8849 15.8849 15.8926 15.8926 15.9411 15.9411 15.9621 15.9621 15.9638 15.9638 15.9845 15.9845 16.0010 16.0010 16.1261 16.1261 16.1492 16.1492 16.2145 16.2145 16.3108 16.3108 16.4003 16.4003 17.3476 17.3476 17.8757 17.8757 18.0184 18.0184 18.0870 18.0870 18.1999 18.1999 18.2211 18.2211 18.3530 18.3530 18.6641 18.6641 18.6978 18.6978 19.3073 19.3073 19.3804 19.3804 19.4604 19.4604 19.6489 19.6489 19.7225 19.7225 19.8920 19.8920 19.9402 19.9402 19.9638 19.9638 20.0263 20.0263 20.4500 20.4500 20.5727 20.5727 20.6001 20.6001 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 0.9991 0.9991 0.8811 0.8811 0.0018 0.0018 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 = 0.0000-0.5774 0.1998 ( 15808 PWs) bands (ev): -53.4593 -53.4593 -53.4470 -53.4470 -53.3928 -53.3928 -53.3881 -53.3881 -53.3271 -53.3271 -53.3271 -53.3271 -53.2485 -53.2485 -53.2310 -53.2310 -31.1883 -31.1883 -31.1832 -31.1832 -31.1680 -31.1680 -31.1626 -31.1626 -26.1340 -26.1340 -26.1262 -26.1262 -26.0611 -26.0611 -26.0155 -26.0155 -25.9549 -25.9549 -25.9359 -25.9359 -25.8086 -25.8086 -25.7482 -25.7482 -23.1966 -23.1966 -23.1671 -23.1671 -23.0292 -23.0292 -22.9707 -22.9707 -22.9117 -22.9117 -22.8649 -22.8649 -22.7947 -22.7947 -22.7744 -22.7744 -22.7544 -22.7544 -22.7402 -22.7402 -22.6297 -22.6297 -22.5642 -22.5642 -22.5351 -22.5351 -22.4709 -22.4709 -22.4418 -22.4418 -22.3894 -22.3894 -10.1913 -10.1913 -10.1808 -10.1808 -10.1500 -10.1500 -10.1367 -10.1367 -9.7347 -9.7347 -9.7200 -9.7200 -9.6777 -9.6777 -9.6596 -9.6596 -9.6136 -9.6136 -9.5952 -9.5952 -9.5642 -9.5642 -9.5549 -9.5549 12.6614 12.6614 12.8236 12.8236 13.4825 13.4825 13.7109 13.7109 13.7504 13.7504 13.7974 13.7974 13.9744 13.9744 14.0013 14.0013 14.1260 14.1260 14.2934 14.2934 14.3337 14.3337 14.3979 14.3979 14.6737 14.6737 14.9486 14.9486 14.9944 14.9944 15.0811 15.0811 15.2182 15.2182 15.2688 15.2688 15.3434 15.3434 15.3755 15.3755 15.8124 15.8124 15.8532 15.8532 15.8834 15.8834 15.9141 15.9141 15.9379 15.9379 15.9631 15.9631 15.9669 15.9669 15.9986 15.9986 16.0400 16.0400 16.1298 16.1298 16.4948 16.4948 16.5417 16.5417 16.9360 16.9360 17.0283 17.0283 17.4916 17.4916 17.6326 17.6326 17.7441 17.7441 17.8707 17.8707 17.9862 17.9862 18.0527 18.0527 18.2631 18.2631 18.2824 18.2824 19.0488 19.0488 19.1493 19.1493 19.2087 19.2087 19.5174 19.5174 19.5424 19.5424 19.5862 19.5862 19.6209 19.6209 20.1234 20.1234 20.1711 20.1711 20.3308 20.3308 20.4057 20.4057 20.5664 20.5664 20.9019 20.9019 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 0.9999 0.9999 0.9892 0.9892 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15798 PWs) bands (ev): -53.4932 -53.4932 -53.4690 -53.4690 -53.3630 -53.3630 -53.3557 -53.3557 -53.3271 -53.3271 -53.3270 -53.3270 -53.2587 -53.2587 -53.2262 -53.2262 -31.1975 -31.1975 -31.1850 -31.1850 -31.1661 -31.1661 -31.1527 -31.1527 -26.1568 -26.1568 -26.1427 -26.1427 -26.0853 -26.0853 -26.0595 -26.0595 -25.9823 -25.9823 -25.8786 -25.8786 -25.8340 -25.8340 -25.6932 -25.6932 -23.2206 -23.2206 -23.2031 -23.2031 -23.0329 -23.0329 -23.0076 -23.0076 -22.9951 -22.9951 -22.9262 -22.9262 -22.7982 -22.7982 -22.7634 -22.7634 -22.7248 -22.7248 -22.6246 -22.6246 -22.5763 -22.5763 -22.5357 -22.5357 -22.4954 -22.4954 -22.4562 -22.4562 -22.4194 -22.4194 -22.3766 -22.3766 -10.2111 -10.2111 -10.1857 -10.1857 -10.1447 -10.1447 -10.1065 -10.1065 -9.7383 -9.7383 -9.7129 -9.7129 -9.7060 -9.7060 -9.6463 -9.6463 -9.6277 -9.6277 -9.5818 -9.5818 -9.5659 -9.5659 -9.5514 -9.5514 11.9677 11.9677 12.8136 12.8136 12.8261 12.8261 12.8575 12.8575 13.5736 13.5736 13.5983 13.5983 13.8739 13.8739 13.8996 13.8996 13.9750 13.9750 14.0073 14.0073 14.1920 14.1920 14.3630 14.3630 14.4272 14.4272 14.5245 14.5245 14.6448 14.6448 14.6793 14.6793 15.0297 15.0297 15.3059 15.3059 15.4873 15.4873 15.5607 15.5607 15.6588 15.6588 15.8329 15.8329 15.8838 15.8838 15.9319 15.9319 16.0583 16.0583 16.1605 16.1605 16.2301 16.2301 16.6202 16.6202 16.7600 16.7600 16.7994 16.7994 17.0590 17.0590 17.1995 17.1995 17.3412 17.3412 17.4947 17.4947 17.6175 17.6175 17.8204 17.8204 17.9025 17.9025 18.3650 18.3650 18.5385 18.5385 18.6232 18.6232 18.6767 18.6767 18.8798 18.8798 19.0326 19.0326 19.1613 19.1613 19.1720 19.1720 19.3367 19.3367 19.5890 19.5890 19.6876 19.6876 19.7362 19.7362 20.0164 20.0164 20.1549 20.1549 20.2230 20.2230 20.2587 20.2587 20.3032 20.3032 20.7707 20.7707 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 0.1998 ( 15809 PWs) bands (ev): -53.4875 -53.4875 -53.4754 -53.4754 -53.3618 -53.3618 -53.3582 -53.3582 -53.3271 -53.3271 -53.3270 -53.3270 -53.2495 -53.2495 -53.2334 -53.2334 -31.1952 -31.1952 -31.1893 -31.1893 -31.1615 -31.1615 -31.1552 -31.1552 -26.1541 -26.1541 -26.1461 -26.1461 -26.0763 -26.0763 -26.0635 -26.0635 -25.9713 -25.9713 -25.9307 -25.9307 -25.7747 -25.7747 -25.7157 -25.7157 -23.2169 -23.2169 -23.2068 -23.2068 -23.0157 -23.0157 -23.0071 -23.0071 -22.9729 -22.9729 -22.9091 -22.9091 -22.8749 -22.8749 -22.8408 -22.8408 -22.6414 -22.6414 -22.5998 -22.5998 -22.5624 -22.5624 -22.5205 -22.5205 -22.5081 -22.5081 -22.4559 -22.4559 -22.4284 -22.4284 -22.3952 -22.3952 -10.2065 -10.2065 -10.1947 -10.1947 -10.1325 -10.1325 -10.1142 -10.1142 -9.7383 -9.7383 -9.7155 -9.7155 -9.6965 -9.6965 -9.6641 -9.6641 -9.6112 -9.6112 -9.5868 -9.5868 -9.5668 -9.5668 -9.5514 -9.5514 12.1346 12.1346 12.4682 12.4682 12.9416 12.9416 13.1768 13.1768 13.5357 13.5357 13.5434 13.5434 13.7051 13.7051 13.9367 13.9367 13.9589 13.9589 13.9785 13.9785 14.0728 14.0728 14.2007 14.2007 14.5229 14.5229 14.5442 14.5442 14.7081 14.7081 14.7641 14.7641 14.9094 14.9094 14.9233 14.9233 15.0413 15.0413 15.1246 15.1246 15.9254 15.9254 16.0359 16.0359 16.2662 16.2662 16.3198 16.3198 16.3832 16.3832 16.4509 16.4509 16.6711 16.6711 16.7766 16.7766 16.8199 16.8199 17.0118 17.0118 17.0818 17.0818 17.1729 17.1729 17.2709 17.2709 17.4603 17.4603 17.5272 17.5272 17.6620 17.6620 17.6964 17.6964 18.0274 18.0274 18.1305 18.1305 18.1956 18.1956 18.6270 18.6270 18.6560 18.6560 19.1072 19.1072 19.1441 19.1441 19.1934 19.1934 19.3814 19.3814 19.5355 19.5355 19.6444 19.6444 19.9527 19.9527 20.1454 20.1454 20.1872 20.1872 20.2656 20.2656 20.4590 20.4590 20.5565 20.5565 20.6525 20.6525 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 0.9983 0.9983 0.2321 0.2321 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15807 PWs) bands (ev): -53.4654 -53.4654 -53.4408 -53.4408 -53.3943 -53.3943 -53.3842 -53.3842 -53.3271 -53.3271 -53.3271 -53.3271 -53.2587 -53.2587 -53.2232 -53.2232 -31.1901 -31.1901 -31.1770 -31.1770 -31.1742 -31.1742 -31.1607 -31.1607 -26.1330 -26.1330 -26.1201 -26.1201 -26.0825 -26.0825 -26.0013 -26.0013 -25.9558 -25.9558 -25.8885 -25.8885 -25.8784 -25.8784 -25.7246 -25.7246 -23.2065 -23.2065 -23.1623 -23.1623 -23.0222 -23.0222 -22.9871 -22.9871 -22.9314 -22.9314 -22.8524 -22.8524 -22.7849 -22.7849 -22.7703 -22.7703 -22.7470 -22.7470 -22.6775 -22.6775 -22.6536 -22.6536 -22.5846 -22.5846 -22.5541 -22.5541 -22.4904 -22.4904 -22.4290 -22.4290 -22.3816 -22.3816 -10.1958 -10.1958 -10.1722 -10.1722 -10.1609 -10.1609 -10.1304 -10.1304 -9.7446 -9.7446 -9.7019 -9.7019 -9.6915 -9.6915 -9.6472 -9.6472 -9.6246 -9.6246 -9.5894 -9.5894 -9.5721 -9.5721 -9.5480 -9.5480 12.6642 12.6642 13.0547 13.0547 13.4201 13.4201 13.5656 13.5656 13.5759 13.5759 13.7661 13.7661 13.9807 13.9807 14.0700 14.0700 14.1623 14.1623 14.2855 14.2855 14.4262 14.4262 14.5004 14.5004 14.7965 14.7965 14.8091 14.8091 14.8418 14.8418 15.0342 15.0342 15.1175 15.1175 15.2394 15.2394 15.4362 15.4362 15.6467 15.6467 15.7003 15.7003 15.7630 15.7630 15.7758 15.7758 15.8699 15.8699 15.8981 15.8981 15.9485 15.9485 15.9784 15.9784 16.0258 16.0258 16.1014 16.1014 16.2351 16.2351 16.3529 16.3529 16.6054 16.6054 16.6522 16.6522 16.8543 16.8543 17.3409 17.3409 17.5527 17.5527 17.8541 17.8541 17.9563 17.9563 18.2270 18.2270 18.3720 18.3720 18.6256 18.6256 18.8373 18.8373 18.9008 18.9008 19.1500 19.1500 19.3095 19.3095 19.4262 19.4262 19.4935 19.4935 19.7480 19.7480 19.9742 19.9742 20.0530 20.0530 20.1265 20.1265 20.1891 20.1891 20.2897 20.2897 20.4642 20.4642 20.7890 20.7890 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1998 ( 15806 PWs) bands (ev): -53.4593 -53.4593 -53.4470 -53.4470 -53.3928 -53.3928 -53.3881 -53.3881 -53.3271 -53.3271 -53.3271 -53.3271 -53.2485 -53.2485 -53.2310 -53.2310 -31.1882 -31.1882 -31.1831 -31.1831 -31.1680 -31.1680 -31.1627 -31.1627 -26.1318 -26.1318 -26.1227 -26.1227 -26.0628 -26.0628 -26.0210 -26.0210 -25.9549 -25.9549 -25.9358 -25.9358 -25.8078 -25.8078 -25.7475 -25.7475 -23.1968 -23.1968 -23.1700 -23.1700 -23.0051 -23.0051 -22.9756 -22.9756 -22.9347 -22.9347 -22.8762 -22.8762 -22.8340 -22.8340 -22.7938 -22.7938 -22.7121 -22.7121 -22.6841 -22.6841 -22.6205 -22.6205 -22.5798 -22.5798 -22.5289 -22.5289 -22.4693 -22.4693 -22.4486 -22.4486 -22.4054 -22.4054 -10.1923 -10.1923 -10.1817 -10.1817 -10.1498 -10.1498 -10.1352 -10.1352 -9.7443 -9.7443 -9.7078 -9.7078 -9.6854 -9.6854 -9.6484 -9.6484 -9.6211 -9.6211 -9.5919 -9.5919 -9.5737 -9.5737 -9.5472 -9.5472 12.7560 12.7560 12.9339 12.9339 13.5353 13.5353 13.5539 13.5539 13.7362 13.7362 13.8567 13.8567 13.9568 13.9568 14.0383 14.0383 14.1619 14.1619 14.2087 14.2087 14.2632 14.2632 14.3585 14.3585 14.6848 14.6848 14.8461 14.8461 14.9073 14.9073 14.9992 14.9992 15.1029 15.1029 15.1677 15.1677 15.2810 15.2810 15.4383 15.4383 15.4755 15.4755 15.6151 15.6151 15.7596 15.7596 15.8232 15.8232 15.9342 15.9342 15.9834 15.9834 16.1332 16.1332 16.2420 16.2420 16.3790 16.3790 16.5222 16.5222 16.7795 16.7795 16.8273 16.8273 16.9217 16.9217 17.0033 17.0033 17.3701 17.3701 17.4523 17.4523 17.5941 17.5941 17.7065 17.7065 18.1382 18.1382 18.2004 18.2004 18.2940 18.2940 18.3901 18.3901 18.9973 18.9973 19.0565 19.0565 19.2681 19.2681 19.4582 19.4582 19.6744 19.6744 19.7916 19.7916 19.8843 19.8843 20.0562 20.0562 20.1253 20.1253 20.2598 20.2598 20.3050 20.3050 20.5135 20.5135 20.7682 20.7682 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 0.1468 0.1468 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15792 PWs) bands (ev): -53.4474 -53.4474 -53.4132 -53.4132 -53.4132 -53.4132 -53.4120 -53.4120 -53.3271 -53.3271 -53.3271 -53.3271 -53.2587 -53.2587 -53.2224 -53.2224 -31.1823 -31.1823 -31.1822 -31.1822 -31.1689 -31.1689 -31.1689 -31.1689 -26.1219 -26.1219 -26.1131 -26.1131 -26.0823 -26.0823 -25.9593 -25.9593 -25.9413 -25.9413 -25.9341 -25.9341 -25.8788 -25.8788 -25.7373 -25.7373 -23.2036 -23.2036 -23.1486 -23.1486 -23.0057 -23.0057 -22.9581 -22.9581 -22.9398 -22.9398 -22.8574 -22.8574 -22.7764 -22.7764 -22.7653 -22.7653 -22.7177 -22.7177 -22.6745 -22.6745 -22.6704 -22.6704 -22.6407 -22.6407 -22.5744 -22.5744 -22.5044 -22.5044 -22.4265 -22.4265 -22.3974 -22.3974 -10.1855 -10.1855 -10.1762 -10.1762 -10.1589 -10.1589 -10.1427 -10.1427 -9.7497 -9.7497 -9.7020 -9.7020 -9.6792 -9.6792 -9.6392 -9.6392 -9.6300 -9.6300 -9.5989 -9.5989 -9.5720 -9.5720 -9.5444 -9.5444 13.1335 13.1335 13.2616 13.2616 13.6226 13.6226 13.6479 13.6479 13.7854 13.7854 13.8055 13.8055 14.0678 14.0678 14.2499 14.2499 14.2641 14.2641 14.5039 14.5039 14.6104 14.6104 14.6428 14.6428 14.7882 14.7882 14.8315 14.8315 14.8445 14.8445 14.8977 14.8977 14.9868 14.9868 15.0854 15.0854 15.1780 15.1780 15.2038 15.2038 15.2414 15.2414 15.5513 15.5513 15.5881 15.5881 15.7972 15.7972 15.8381 15.8381 15.8484 15.8484 15.9728 15.9728 16.0212 16.0212 16.1024 16.1024 16.4754 16.4754 16.5198 16.5198 16.5929 16.5929 16.6425 16.6425 16.9335 16.9335 17.4643 17.4643 17.4822 17.4822 17.7285 17.7285 17.7826 17.7826 17.8564 17.8564 17.8626 17.8626 18.8998 18.8998 18.9366 18.9366 19.0853 19.0853 19.1091 19.1091 19.3068 19.3068 19.3706 19.3706 19.6625 19.6625 19.6843 19.6843 19.6951 19.6951 19.9550 19.9550 20.3230 20.3230 20.3503 20.3503 20.3953 20.3953 20.4447 20.4447 20.7573 20.7790 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 0.1998 ( 15798 PWs) bands (ev): -53.4397 -53.4397 -53.4223 -53.4223 -53.4132 -53.4132 -53.4132 -53.4132 -53.3271 -53.3271 -53.3271 -53.3271 -53.2482 -53.2482 -53.2303 -53.2303 -31.1824 -31.1824 -31.1823 -31.1823 -31.1688 -31.1688 -31.1687 -31.1687 -26.1235 -26.1235 -26.1131 -26.1131 -26.0595 -26.0595 -26.0015 -26.0015 -25.9548 -25.9548 -25.9342 -25.9342 -25.8212 -25.8212 -25.7604 -25.7604 -23.1931 -23.1931 -23.1553 -23.1553 -22.9914 -22.9914 -22.9527 -22.9527 -22.9377 -22.9377 -22.8815 -22.8815 -22.8306 -22.8306 -22.7488 -22.7488 -22.7167 -22.7167 -22.6828 -22.6828 -22.6579 -22.6579 -22.6347 -22.6347 -22.5213 -22.5213 -22.4800 -22.4800 -22.4535 -22.4535 -22.4230 -22.4230 -10.1857 -10.1857 -10.1751 -10.1751 -10.1584 -10.1584 -10.1437 -10.1437 -9.7503 -9.7503 -9.7035 -9.7035 -9.6787 -9.6787 -9.6342 -9.6342 -9.6303 -9.6303 -9.5995 -9.5995 -9.5768 -9.5768 -9.5426 -9.5426 13.1599 13.1599 13.2226 13.2226 13.6927 13.6927 13.7142 13.7142 13.8930 13.8930 13.9124 13.9124 13.9977 13.9977 14.0092 14.0092 14.2388 14.2388 14.5240 14.5240 14.6390 14.6390 14.6591 14.6591 14.7267 14.7267 14.7592 14.7592 14.8621 14.8621 14.9877 14.9877 15.0402 15.0402 15.0590 15.0590 15.1440 15.1440 15.2000 15.2000 15.2123 15.2123 15.3907 15.3907 15.3933 15.3933 15.4404 15.4404 15.6719 15.6719 15.7104 15.7104 16.1819 16.1819 16.4258 16.4258 16.4685 16.4685 16.5359 16.5359 16.7481 16.7481 16.7546 16.7546 17.0239 17.0239 17.1554 17.1554 17.2989 17.2989 17.3157 17.3157 17.6053 17.6053 17.6316 17.6316 17.7866 17.7866 17.9327 17.9327 18.3509 18.3509 18.3947 18.3947 18.9815 18.9815 19.0050 19.0050 19.4557 19.4557 19.4764 19.4764 19.7084 19.7084 19.8978 19.8978 19.9179 19.9179 19.9207 19.9207 20.1548 20.1548 20.2945 20.2945 20.3181 20.3181 20.3739 20.3739 20.8096 20.8096 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 18.1142 ev ! total energy = -1898.52525102 Ry Harris-Foulkes estimate = -1898.52525103 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -573.96478917 Ry hartree contribution = 377.07659352 Ry xc contribution = -231.43488137 Ry ewald contribution = -1470.20163742 Ry smearing contrib. (-TS) = -0.00053658 Ry convergence has been achieved in 15 iterations Writing output data file ScRu2.save init_run : 12.94s CPU 8.19s WALL ( 1 calls) electrons : 535.65s CPU 402.11s WALL ( 1 calls) Called by init_run: wfcinit : 11.64s CPU 7.41s WALL ( 1 calls) potinit : 0.20s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 426.61s CPU 345.49s WALL ( 15 calls) sum_band : 99.52s CPU 51.48s WALL ( 15 calls) v_of_rho : 0.34s CPU 0.16s WALL ( 16 calls) v_h : 0.04s CPU 0.01s WALL ( 16 calls) v_xc : 0.30s CPU 0.15s WALL ( 16 calls) newd : 8.98s CPU 4.81s WALL ( 16 calls) mix_rho : 0.26s CPU 0.13s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.66s CPU 0.41s WALL ( 434 calls) cegterg : 414.85s CPU 339.38s WALL ( 210 calls) Called by sum_band: sum_band:bec : 3.80s CPU 1.94s WALL ( 210 calls) addusdens : 1.22s CPU 0.80s WALL ( 15 calls) Called by *egterg: h_psi : 273.37s CPU 195.36s WALL ( 1075 calls) s_psi : 10.26s CPU 10.12s WALL ( 1075 calls) g_psi : 0.16s CPU 0.19s WALL ( 851 calls) cdiaghg : 104.41s CPU 104.73s WALL ( 1061 calls) cegterg:over : 14.10s CPU 14.06s WALL ( 851 calls) cegterg:upda : 9.77s CPU 9.76s WALL ( 851 calls) cegterg:last : 3.86s CPU 3.82s WALL ( 210 calls) cdiaghg:chol : 4.14s CPU 4.20s WALL ( 1061 calls) cdiaghg:inve : 3.46s CPU 3.45s WALL ( 1061 calls) cdiaghg:para : 7.56s CPU 7.73s WALL ( 2122 calls) Called by h_psi: h_psi:vloc : 242.71s CPU 166.29s WALL ( 1075 calls) h_psi:vnl : 30.02s CPU 28.57s WALL ( 1075 calls) add_vuspsi : 14.80s CPU 14.47s WALL ( 1075 calls) General routines calbec : 28.07s CPU 20.61s WALL ( 1285 calls) fft : 0.93s CPU 0.53s WALL ( 480 calls) ffts : 0.26s CPU 0.12s WALL ( 124 calls) fftw : 312.17s CPU 200.48s WALL ( 539732 calls) interpolate : 0.40s CPU 0.22s WALL ( 124 calls) Parallel routines fft_scatter : 200.80s CPU 140.93s WALL ( 540336 calls) PWSCF : 9m24.67s CPU 7m10.19s WALL This run was terminated on: 16:18:53 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=