Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:48:17 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 77 77 21 2595 2595 375 Max 78 78 23 2598 2598 377 Sum 2773 2773 769 93483 93483 13527 bravais-lattice index = 14 lattice parameter (alat) = 11.2288 a.u. unit-cell volume = 967.5483 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 122.00 number of Kohn-Sham states= 146 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)= 11.228752 celldm(2)= 1.000000 celldm(3)= 0.789128 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 0.789128 ) 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 1.267221 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Ru 16.00 101.07000 Ru( 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 ) ( -0.3945641 ) 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 ) ( 0.3945641 ) 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 ) ( -0.3945641 ) 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 ) ( -0.3945641 ) 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 ) ( 0.3945641 ) 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 ) ( 0.3945641 ) 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 ) ( 0.3945641 ) 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 ) ( -0.3945641 ) 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 ) ( 0.3945641 ) 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 ) ( 0.3945641 ) 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 ) ( -0.3945641 ) 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 ) ( -0.3945641 ) 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= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2534442), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.5068885), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2534442), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.5068885), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2534442), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.5068885), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2534442), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.5068885), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2534442), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.5068885), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 Dense grid: 93483 G-vectors FFT dimensions: ( 64, 64, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.47 Mb ( 660, 146) NL pseudopotentials 1.37 Mb ( 330, 272) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2597) G-vector shells 0.01 Mb ( 1176) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.88 Mb ( 660, 584) Each subspace H/S matrix 0.33 Mb ( 146, 146) Each matrix 1.21 Mb ( 272, 2, 146) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 121.98949, renormalised to 122.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 55.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 17.6 secs total energy = -1409.11096727 Ry Harris-Foulkes estimate = -1410.65138606 Ry estimated scf accuracy < 2.02934691 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-03, avg # of iterations = 2.8 total cpu time spent up to now is 30.2 secs total energy = -1409.32956086 Ry Harris-Foulkes estimate = -1410.86846052 Ry estimated scf accuracy < 3.36194990 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-03, avg # of iterations = 2.0 total cpu time spent up to now is 40.2 secs total energy = -1410.02547967 Ry Harris-Foulkes estimate = -1410.08332982 Ry estimated scf accuracy < 0.12798870 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 2.2 total cpu time spent up to now is 50.9 secs total energy = -1410.05325373 Ry Harris-Foulkes estimate = -1410.05795602 Ry estimated scf accuracy < 0.00973619 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.98E-06, avg # of iterations = 2.7 total cpu time spent up to now is 61.5 secs total energy = -1410.05543859 Ry Harris-Foulkes estimate = -1410.05565699 Ry estimated scf accuracy < 0.00043804 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-07, avg # of iterations = 2.6 total cpu time spent up to now is 72.3 secs total energy = -1410.05554826 Ry Harris-Foulkes estimate = -1410.05554861 Ry estimated scf accuracy < 0.00000944 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-09, avg # of iterations = 2.1 total cpu time spent up to now is 82.5 secs total energy = -1410.05555013 Ry Harris-Foulkes estimate = -1410.05555019 Ry estimated scf accuracy < 0.00000033 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-10, avg # of iterations = 3.0 total cpu time spent up to now is 94.8 secs total energy = -1410.05555023 Ry Harris-Foulkes estimate = -1410.05555024 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-11, avg # of iterations = 2.0 total cpu time spent up to now is 104.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11677 PWs) bands (ev): -54.6379 -54.6379 -54.6005 -54.6005 -54.6005 -54.6005 -54.5918 -54.5918 -54.5778 -54.5778 -54.5778 -54.5778 -27.2158 -27.2158 -27.2145 -27.2145 -27.1813 -27.1813 -27.1626 -27.1626 -27.1585 -27.1585 -27.0523 -27.0523 -24.1127 -24.1127 -24.0969 -24.0969 -24.0801 -24.0801 -24.0639 -24.0639 -24.0221 -24.0221 -23.9867 -23.9867 -23.9811 -23.9811 -23.9643 -23.9643 -23.8601 -23.8601 -23.8512 -23.8512 -23.8449 -23.8449 -23.8267 -23.8267 2.1428 2.1428 2.1457 2.1457 2.1681 2.1681 2.1742 2.1742 2.9782 2.9782 2.9857 2.9857 2.9878 2.9878 2.9997 2.9997 3.0129 3.0129 3.0402 3.0402 8.4730 8.4730 10.5696 10.5696 12.5629 12.5629 12.9056 12.9056 13.1839 13.1839 13.1875 13.1875 13.2012 13.2012 13.3608 13.3608 13.3717 13.3717 13.9451 13.9451 13.9566 13.9566 14.1754 14.1754 14.2215 14.2215 14.4789 14.4789 14.6017 14.6017 14.8596 14.8596 14.9957 14.9957 15.0271 15.0271 15.2290 15.2290 15.3148 15.3148 16.2275 16.2275 16.2485 16.2485 16.2858 16.2858 16.4336 16.4336 16.4461 16.4461 16.6386 16.6386 16.6495 16.6495 16.6974 16.6974 16.8083 16.8083 17.5043 17.5043 17.5950 17.5950 17.9000 17.9000 17.9270 17.9270 18.3770 18.3770 18.7019 18.7019 18.8359 18.8359 19.7324 19.7324 19.8960 19.8960 21.3306 21.3306 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 0.0530 0.0530 0.0245 0.0245 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2534 ( 11671 PWs) bands (ev): -54.6335 -54.6335 -54.5983 -54.5983 -54.5983 -54.5983 -54.5962 -54.5962 -54.5799 -54.5799 -54.5799 -54.5799 -27.2110 -27.2110 -27.2100 -27.2100 -27.1689 -27.1689 -27.1680 -27.1680 -27.1646 -27.1646 -27.0646 -27.0646 -24.1108 -24.1108 -24.0968 -24.0968 -24.0952 -24.0952 -24.0552 -24.0552 -24.0164 -24.0164 -23.9849 -23.9849 -23.9731 -23.9731 -23.9504 -23.9504 -23.8730 -23.8730 -23.8593 -23.8593 -23.8484 -23.8484 -23.8252 -23.8252 2.1444 2.1444 2.1480 2.1480 2.1657 2.1657 2.1719 2.1719 2.9809 2.9809 2.9812 2.9812 2.9839 2.9839 3.0079 3.0079 3.0205 3.0205 3.0324 3.0324 8.7676 8.7676 10.4401 10.4401 12.5944 12.5944 12.9850 12.9850 13.0784 13.0784 13.2483 13.2483 13.2546 13.2546 13.4691 13.4691 13.4786 13.4786 13.7765 13.7765 13.7831 13.7831 14.0402 14.0402 14.0694 14.0694 14.0991 14.0991 14.8005 14.8005 15.2305 15.2305 15.2934 15.2934 15.4604 15.4604 15.6881 15.6881 15.7519 15.7519 15.8819 15.8819 16.0866 16.0866 16.1354 16.1354 16.1914 16.1914 16.1946 16.1946 16.5520 16.5520 16.6131 16.6131 16.8218 16.8218 16.8822 16.8822 17.3136 17.3136 17.3873 17.3873 17.7115 17.7115 17.8703 17.8703 18.2707 18.2707 18.3024 18.3024 18.4104 18.4104 19.4986 19.4986 19.6197 19.6197 21.4981 21.4981 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 0.9702 0.9702 0.2674 0.2674 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5069 ( 11630 PWs) bands (ev): -54.6220 -54.6220 -54.6078 -54.6078 -54.5926 -54.5926 -54.5926 -54.5926 -54.5856 -54.5856 -54.5856 -54.5856 -27.1980 -27.1980 -27.1972 -27.1972 -27.1816 -27.1816 -27.1799 -27.1799 -27.1368 -27.1368 -27.0969 -27.0969 -24.1233 -24.1233 -24.1186 -24.1186 -24.0592 -24.0592 -24.0312 -24.0312 -24.0252 -24.0252 -23.9993 -23.9993 -23.9582 -23.9582 -23.9162 -23.9162 -23.9059 -23.9059 -23.8695 -23.8695 -23.8475 -23.8475 -23.8314 -23.8314 2.1501 2.1501 2.1552 2.1552 2.1588 2.1588 2.1648 2.1648 2.9778 2.9778 2.9796 2.9796 2.9928 2.9928 3.0129 3.0129 3.0206 3.0206 3.0263 3.0263 9.5137 9.5137 10.1677 10.1677 12.1388 12.1388 12.3743 12.3743 13.3075 13.3075 13.3173 13.3173 13.4003 13.4003 13.4092 13.4092 13.8400 13.8400 13.8493 13.8493 13.9776 13.9776 14.0372 14.0372 14.1291 14.1291 14.1622 14.1622 14.6601 14.6601 15.4414 15.4414 15.6249 15.6249 15.6684 15.6684 15.7405 15.7405 15.8742 15.8742 15.8755 15.8755 15.9602 15.9602 15.9787 15.9787 16.4115 16.4115 16.5132 16.5132 16.5691 16.5691 16.7053 16.7053 16.7248 16.7248 16.7860 16.7860 16.8089 16.8089 17.5277 17.5277 17.6598 17.6598 17.7806 17.7806 17.7943 17.7943 17.8128 17.8128 18.0411 18.0411 18.6629 18.6629 18.7124 18.7124 20.9523 20.9523 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 0.9982 0.9982 0.9022 0.9022 0.0004 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 11690 PWs) bands (ev): -54.6350 -54.6350 -54.6036 -54.6036 -54.6005 -54.6005 -54.5912 -54.5912 -54.5781 -54.5781 -54.5777 -54.5777 -27.2156 -27.2156 -27.2144 -27.2144 -27.1820 -27.1820 -27.1600 -27.1600 -27.1508 -27.1508 -27.0605 -27.0605 -24.1151 -24.1151 -24.0858 -24.0858 -24.0777 -24.0777 -24.0488 -24.0488 -24.0172 -24.0172 -23.9947 -23.9947 -23.9780 -23.9780 -23.9550 -23.9550 -23.8740 -23.8740 -23.8629 -23.8629 -23.8477 -23.8477 -23.8382 -23.8382 2.1461 2.1461 2.1534 2.1534 2.1687 2.1687 2.1774 2.1774 2.9814 2.9814 2.9894 2.9894 2.9969 2.9969 3.0040 3.0040 3.0192 3.0192 3.0391 3.0391 8.7224 8.7224 10.6160 10.6160 12.6513 12.6513 12.7107 12.7107 12.9729 12.9729 13.1053 13.1053 13.2962 13.2962 13.4526 13.4526 13.5013 13.5013 13.8173 13.8173 13.9023 13.9023 14.1055 14.1055 14.2069 14.2069 14.5850 14.5850 14.6686 14.6686 14.7973 14.7973 14.8262 14.8262 15.0209 15.0209 15.2339 15.2339 15.3376 15.3376 15.4514 15.4514 16.0780 16.0780 16.1962 16.1962 16.3298 16.3298 16.4088 16.4088 16.5227 16.5227 16.6089 16.6089 16.7901 16.7901 17.1056 17.1056 17.4021 17.4021 17.4947 17.4947 17.6140 17.6140 17.8539 17.8539 18.0604 18.0604 18.6998 18.6998 19.7159 19.7159 20.3804 20.3804 21.0948 21.0948 21.4374 21.4374 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 0.9964 0.9964 0.3323 0.3323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.2534 ( 11686 PWs) bands (ev): -54.6307 -54.6307 -54.6015 -54.6015 -54.5983 -54.5983 -54.5950 -54.5950 -54.5808 -54.5808 -54.5799 -54.5799 -27.2107 -27.2107 -27.2080 -27.2080 -27.1721 -27.1721 -27.1656 -27.1656 -27.1564 -27.1564 -27.0725 -27.0725 -24.1057 -24.1057 -24.0919 -24.0919 -24.0884 -24.0884 -24.0480 -24.0480 -24.0089 -24.0089 -23.9883 -23.9883 -23.9726 -23.9726 -23.9455 -23.9455 -23.8836 -23.8836 -23.8717 -23.8717 -23.8520 -23.8520 -23.8366 -23.8366 2.1469 2.1469 2.1559 2.1559 2.1663 2.1663 2.1761 2.1761 2.9830 2.9830 2.9881 2.9881 2.9920 2.9920 3.0123 3.0123 3.0239 3.0239 3.0327 3.0327 9.0070 9.0070 10.5360 10.5360 12.6622 12.6622 12.8137 12.8137 13.0831 13.0831 13.1517 13.1517 13.2365 13.2365 13.4536 13.4536 13.5722 13.5722 13.7893 13.7893 13.8720 13.8720 13.9461 13.9461 14.1345 14.1345 14.3004 14.3004 14.7046 14.7046 14.8075 14.8075 15.1391 15.1391 15.3027 15.3027 15.3594 15.3594 15.4618 15.4618 15.6412 15.6412 16.0590 16.0590 16.1147 16.1147 16.1871 16.1871 16.2750 16.2750 16.6129 16.6129 16.6643 16.6643 16.8256 16.8256 16.8504 16.8504 17.1952 17.1952 17.3193 17.3193 17.4728 17.4728 17.5811 17.5811 17.7190 17.7190 18.5786 18.5786 19.6345 19.6345 19.9203 19.9203 19.9914 19.9914 21.7148 21.7148 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 0.2697 0.2697 0.0084 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.5069 ( 11668 PWs) bands (ev): -54.6195 -54.6195 -54.6061 -54.6061 -54.5950 -54.5950 -54.5926 -54.5926 -54.5874 -54.5874 -54.5856 -54.5856 -27.1976 -27.1976 -27.1923 -27.1923 -27.1803 -27.1803 -27.1736 -27.1736 -27.1413 -27.1413 -27.1037 -27.1037 -24.1137 -24.1137 -24.1086 -24.1086 -24.0583 -24.0583 -24.0290 -24.0290 -24.0180 -24.0180 -23.9970 -23.9970 -23.9608 -23.9608 -23.9234 -23.9234 -23.9076 -23.9076 -23.8760 -23.8760 -23.8558 -23.8558 -23.8420 -23.8420 2.1513 2.1513 2.1585 2.1585 2.1636 2.1636 2.1710 2.1710 2.9841 2.9841 2.9869 2.9869 2.9963 2.9963 3.0131 3.0131 3.0244 3.0244 3.0301 3.0301 9.7228 9.7228 10.3284 10.3284 12.2743 12.2743 12.4702 12.4702 13.0954 13.0954 13.2919 13.2919 13.3390 13.3390 13.5755 13.5755 13.7729 13.7729 13.9594 13.9594 14.0029 14.0029 14.0700 14.0700 14.2187 14.2187 14.3288 14.3288 14.5433 14.5433 14.8719 14.8719 14.9582 14.9582 15.3869 15.3869 15.4415 15.4415 15.5895 15.5895 15.7209 15.7209 16.1039 16.1039 16.2218 16.2218 16.3196 16.3196 16.3790 16.3790 16.4489 16.4489 16.5474 16.5474 16.6106 16.6106 16.6722 16.6722 16.8252 16.8252 17.3394 17.3394 17.4392 17.4392 17.6702 17.6702 17.7499 17.7499 18.3250 18.3250 18.3903 18.3903 18.8110 18.8110 19.0486 19.0486 21.4552 21.4552 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 0.9786 0.9786 0.3039 0.3039 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 11668 PWs) bands (ev): -54.6283 -54.6283 -54.6110 -54.6110 -54.6005 -54.6005 -54.5894 -54.5894 -54.5793 -54.5793 -54.5777 -54.5777 -27.2160 -27.2160 -27.2120 -27.2120 -27.1853 -27.1853 -27.1585 -27.1585 -27.1286 -27.1286 -27.0801 -27.0801 -24.1149 -24.1149 -24.0809 -24.0809 -24.0588 -24.0588 -24.0346 -24.0346 -24.0120 -24.0120 -23.9796 -23.9796 -23.9659 -23.9659 -23.9496 -23.9496 -23.9037 -23.9037 -23.8919 -23.8919 -23.8658 -23.8658 -23.8440 -23.8440 2.1515 2.1515 2.1650 2.1650 2.1721 2.1721 2.1805 2.1805 2.9852 2.9852 2.9977 2.9977 3.0116 3.0116 3.0128 3.0128 3.0241 3.0241 3.0404 3.0404 9.3852 9.3852 10.3837 10.3837 12.0938 12.0938 12.7305 12.7305 13.0584 13.0584 13.0833 13.0833 13.5187 13.5187 13.5283 13.5283 13.6554 13.6554 13.8129 13.8129 13.8399 13.8399 14.0714 14.0714 14.2116 14.2116 14.3551 14.3551 14.3959 14.3959 14.7263 14.7263 14.8873 14.8873 15.0462 15.0462 15.1703 15.1703 15.1799 15.1799 15.5783 15.5783 15.8269 15.8269 15.9768 15.9768 16.2304 16.2304 16.2612 16.2612 16.3830 16.3830 16.4510 16.4510 16.5137 16.5137 16.7177 16.7177 16.8392 16.8392 17.1024 17.1024 17.5874 17.5874 17.7456 17.7456 18.7467 18.7467 19.7107 19.7107 20.5564 20.5564 21.0159 21.0159 21.5265 21.5265 21.5761 21.5761 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 0.9982 0.9982 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 k = 0.0000 0.4619 0.2534 ( 11688 PWs) bands (ev): -54.6241 -54.6241 -54.6089 -54.6089 -54.5984 -54.5984 -54.5918 -54.5918 -54.5832 -54.5832 -54.5799 -54.5799 -27.2110 -27.2110 -27.2016 -27.2016 -27.1793 -27.1793 -27.1644 -27.1644 -27.1347 -27.1347 -27.0915 -27.0915 -24.1001 -24.1001 -24.0846 -24.0846 -24.0720 -24.0720 -24.0370 -24.0370 -24.0015 -24.0015 -23.9757 -23.9757 -23.9635 -23.9635 -23.9453 -23.9453 -23.9097 -23.9097 -23.8985 -23.8985 -23.8617 -23.8617 -23.8506 -23.8506 2.1520 2.1520 2.1639 2.1639 2.1729 2.1729 2.1805 2.1805 2.9863 2.9863 3.0001 3.0001 3.0062 3.0062 3.0174 3.0174 3.0243 3.0243 3.0389 3.0389 9.6304 9.6304 10.4951 10.4951 12.1773 12.1773 12.7446 12.7446 12.9025 12.9025 13.3012 13.3012 13.4984 13.4984 13.6237 13.6237 13.6393 13.6393 13.7577 13.7577 13.8646 13.8646 14.0433 14.0433 14.2099 14.2099 14.3624 14.3624 14.4182 14.4182 14.6984 14.6984 14.8379 14.8379 15.0569 15.0569 15.2312 15.2312 15.3580 15.3580 15.5089 15.5089 15.6825 15.6825 15.9209 15.9209 16.0106 16.0106 16.1012 16.1012 16.1702 16.1702 16.6279 16.6279 16.6799 16.6799 16.7418 16.7418 16.8372 16.8372 17.1070 17.1070 17.2494 17.2494 17.7704 17.7704 18.4396 18.4396 18.8998 18.8998 19.4603 19.4603 20.8131 20.8131 21.1817 21.1817 21.3118 21.3118 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 0.1092 0.1092 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.5069 ( 11691 PWs) bands (ev): -54.6135 -54.6135 -54.6048 -54.6048 -54.5975 -54.5975 -54.5927 -54.5927 -54.5922 -54.5922 -54.5856 -54.5856 -27.1974 -27.1974 -27.1800 -27.1800 -27.1781 -27.1781 -27.1645 -27.1645 -27.1454 -27.1454 -27.1205 -27.1205 -24.0967 -24.0967 -24.0911 -24.0911 -24.0538 -24.0538 -24.0234 -24.0234 -24.0097 -24.0097 -23.9889 -23.9889 -23.9624 -23.9624 -23.9402 -23.9402 -23.9143 -23.9143 -23.8904 -23.8904 -23.8667 -23.8667 -23.8597 -23.8597 2.1547 2.1547 2.1597 2.1597 2.1758 2.1758 2.1792 2.1792 2.9907 2.9907 2.9983 2.9983 3.0061 3.0061 3.0128 3.0128 3.0308 3.0308 3.0367 3.0367 10.2273 10.2273 10.6148 10.6148 12.2540 12.2540 12.3527 12.3527 13.1939 13.1939 13.3108 13.3108 13.3569 13.3569 13.5871 13.5871 13.8547 13.8547 13.9054 13.9054 14.0316 14.0316 14.0833 14.0833 14.1159 14.1159 14.4039 14.4039 14.4289 14.4289 14.5670 14.5670 14.8268 14.8268 14.8928 14.8928 15.1321 15.1321 15.2612 15.2612 15.4811 15.4811 15.8881 15.8881 15.9683 15.9683 16.0137 16.0137 16.0309 16.0309 16.1578 16.1578 16.2774 16.2774 16.6188 16.6188 16.7398 16.7398 16.7763 16.7763 17.1377 17.1377 17.3296 17.3296 17.5614 17.5614 17.7805 17.7805 18.2176 18.2176 19.0485 19.0485 19.3177 19.3177 19.5444 19.5444 22.3302 22.3302 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 0.1927 0.1927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.0000 ( 11694 PWs) bands (ev): -54.6301 -54.6301 -54.6074 -54.6074 -54.6032 -54.6032 -54.5886 -54.5886 -54.5787 -54.5787 -54.5783 -54.5783 -27.2144 -27.2144 -27.2132 -27.2132 -27.1884 -27.1884 -27.1507 -27.1507 -27.1394 -27.1394 -27.0749 -27.0749 -24.1160 -24.1160 -24.0760 -24.0760 -24.0684 -24.0684 -24.0314 -24.0314 -24.0173 -24.0173 -23.9862 -23.9862 -23.9715 -23.9715 -23.9495 -23.9495 -23.8938 -23.8938 -23.8815 -23.8815 -23.8634 -23.8634 -23.8457 -23.8457 2.1514 2.1514 2.1623 2.1623 2.1706 2.1706 2.1805 2.1805 2.9853 2.9853 2.9959 2.9959 3.0085 3.0085 3.0096 3.0096 3.0269 3.0269 3.0376 3.0376 9.1862 9.1862 10.5546 10.5546 12.2140 12.2140 12.5671 12.5671 12.9851 12.9851 13.2936 13.2936 13.3832 13.3832 13.4207 13.4207 13.6949 13.6949 13.7604 13.7604 13.8414 13.8414 14.1373 14.1373 14.2953 14.2953 14.4213 14.4213 14.5377 14.5377 14.6693 14.6693 14.7196 14.7196 15.0635 15.0635 15.1656 15.1656 15.2380 15.2380 15.4920 15.4920 15.8254 15.8254 15.9094 15.9094 16.3725 16.3725 16.4054 16.4054 16.4901 16.4901 16.5699 16.5699 16.6027 16.6027 16.7119 16.7119 16.9679 16.9679 17.2373 17.2373 17.3597 17.3597 17.7595 17.7595 19.1877 19.1877 19.2712 19.2712 19.6970 19.6970 21.1667 21.1667 21.2567 21.2568 22.2037 22.2037 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 0.9997 0.9997 0.8970 0.8970 0.4390 0.4390 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 k = 0.2000 0.3464 0.2534 ( 11693 PWs) bands (ev): -54.6259 -54.6259 -54.6050 -54.6050 -54.6017 -54.6017 -54.5910 -54.5910 -54.5818 -54.5818 -54.5808 -54.5808 -27.2085 -27.2085 -27.2055 -27.2055 -27.1823 -27.1823 -27.1548 -27.1548 -27.1458 -27.1458 -27.0863 -27.0863 -24.1015 -24.1015 -24.0858 -24.0858 -24.0740 -24.0740 -24.0402 -24.0402 -24.0009 -24.0009 -23.9817 -23.9817 -23.9714 -23.9714 -23.9416 -23.9416 -23.9035 -23.9035 -23.8871 -23.8871 -23.8612 -23.8612 -23.8502 -23.8502 2.1516 2.1516 2.1628 2.1628 2.1702 2.1702 2.1801 2.1801 2.9869 2.9869 2.9965 2.9965 3.0034 3.0034 3.0160 3.0160 3.0269 3.0269 3.0354 3.0354 9.4471 9.4471 10.5880 10.5880 12.4552 12.4552 12.5225 12.5225 12.9969 12.9969 13.2343 13.2343 13.4089 13.4089 13.4890 13.4890 13.6625 13.6625 13.7413 13.7413 13.9209 13.9209 14.0486 14.0486 14.1774 14.1774 14.4082 14.4082 14.4462 14.4462 14.8212 14.8212 14.8670 14.8670 15.1037 15.1037 15.1683 15.1683 15.3134 15.3134 15.4743 15.4743 15.6441 15.6441 15.8645 15.8645 16.2315 16.2315 16.3164 16.3164 16.3820 16.3820 16.5509 16.5509 16.7160 16.7160 16.8170 16.8170 16.9741 16.9741 17.1813 17.1813 17.2374 17.2374 17.5357 17.5357 18.2157 18.2157 19.3304 19.3304 19.7810 19.7810 19.8885 19.8885 20.3440 20.3440 22.1171 22.1171 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 0.9723 0.9723 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 k = 0.2000 0.3464 0.5069 ( 11691 PWs) bands (ev): -54.6152 -54.6152 -54.6036 -54.6036 -54.5989 -54.5989 -54.5932 -54.5932 -54.5893 -54.5893 -54.5862 -54.5862 -27.1958 -27.1958 -27.1874 -27.1874 -27.1770 -27.1770 -27.1622 -27.1622 -27.1482 -27.1482 -27.1158 -27.1158 -24.1034 -24.1034 -24.0888 -24.0888 -24.0575 -24.0575 -24.0247 -24.0247 -24.0117 -24.0117 -23.9928 -23.9928 -23.9618 -23.9618 -23.9346 -23.9346 -23.9100 -23.9100 -23.8874 -23.8874 -23.8672 -23.8672 -23.8561 -23.8561 2.1541 2.1541 2.1601 2.1601 2.1726 2.1726 2.1780 2.1780 2.9905 2.9905 2.9984 2.9984 3.0020 3.0020 3.0123 3.0123 3.0290 3.0290 3.0354 3.0354 10.0898 10.0898 10.5652 10.5652 12.4131 12.4131 12.4281 12.4281 13.0320 13.0320 13.1883 13.1883 13.4396 13.4396 13.5588 13.5588 13.8110 13.8110 13.9263 13.9263 14.0229 14.0229 14.1066 14.1066 14.1437 14.1437 14.3155 14.3155 14.5251 14.5251 14.6721 14.6721 14.8333 14.8333 14.8515 14.8515 15.2336 15.2336 15.2870 15.2870 15.3969 15.3969 15.8806 15.8806 15.9900 15.9900 16.1376 16.1376 16.2983 16.2983 16.3748 16.3748 16.4103 16.4103 16.5616 16.5616 16.7730 16.7730 16.8617 16.8617 17.1848 17.1848 17.2378 17.2378 17.5281 17.5281 17.6374 17.6374 18.2141 18.2141 18.4045 18.4045 19.6766 19.6766 19.8816 19.8816 22.1541 22.1541 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 0.9414 0.9414 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774-0.0000 ( 11734 PWs) bands (ev): -54.6253 -54.6253 -54.6115 -54.6115 -54.6051 -54.6051 -54.5856 -54.5856 -54.5803 -54.5803 -54.5784 -54.5784 -27.2143 -27.2143 -27.2094 -27.2094 -27.1956 -27.1956 -27.1449 -27.1449 -27.1268 -27.1268 -27.0890 -27.0890 -24.1163 -24.1163 -24.0720 -24.0720 -24.0580 -24.0580 -24.0275 -24.0275 -24.0159 -24.0159 -23.9711 -23.9711 -23.9605 -23.9605 -23.9477 -23.9477 -23.9181 -23.9181 -23.8926 -23.8926 -23.8745 -23.8745 -23.8507 -23.8507 2.1560 2.1560 2.1642 2.1642 2.1759 2.1759 2.1804 2.1804 2.9879 2.9879 3.0002 3.0002 3.0103 3.0103 3.0225 3.0225 3.0263 3.0263 3.0375 3.0375 9.7915 9.7915 10.1804 10.1804 11.8278 11.8278 12.6901 12.6901 12.9985 12.9985 13.3208 13.3208 13.3260 13.3260 13.6198 13.6198 13.7281 13.7281 13.7592 13.7592 13.9856 13.9856 13.9990 13.9990 14.0628 14.0628 14.3180 14.3180 14.5665 14.5665 14.6568 14.6568 14.7150 14.7150 14.9870 14.9870 15.2338 15.2338 15.3306 15.3306 15.4299 15.4299 15.7756 15.7756 15.9179 15.9179 16.1316 16.1316 16.4158 16.4158 16.4564 16.4564 16.4743 16.4743 16.5157 16.5157 16.6281 16.6281 16.7837 16.7837 16.8796 16.8796 17.2998 17.2998 17.7084 17.7084 19.3556 19.3556 20.2827 20.2827 20.7075 20.7075 20.7318 20.7318 21.1138 21.1138 21.8750 21.8750 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 0.9999 0.9999 0.9979 0.9979 0.1077 0.1077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774 0.2534 ( 11719 PWs) bands (ev): -54.6210 -54.6210 -54.6095 -54.6095 -54.6033 -54.6033 -54.5873 -54.5873 -54.5837 -54.5837 -54.5814 -54.5814 -27.2068 -27.2068 -27.2005 -27.2005 -27.1917 -27.1917 -27.1499 -27.1499 -27.1325 -27.1325 -27.1005 -27.1005 -24.1002 -24.1002 -24.0796 -24.0796 -24.0637 -24.0637 -24.0376 -24.0376 -23.9989 -23.9989 -23.9715 -23.9715 -23.9577 -23.9577 -23.9464 -23.9464 -23.9245 -23.9245 -23.8939 -23.8939 -23.8714 -23.8714 -23.8573 -23.8573 2.1557 2.1557 2.1633 2.1633 2.1775 2.1775 2.1803 2.1803 2.9898 2.9898 3.0025 3.0025 3.0101 3.0101 3.0182 3.0182 3.0269 3.0269 3.0381 3.0381 9.9974 9.9974 10.3497 10.3497 12.1023 12.1023 12.6981 12.6981 12.7431 12.7431 13.3414 13.3414 13.4693 13.4693 13.5594 13.5594 13.6548 13.6548 13.7176 13.7176 14.0881 14.0881 14.1033 14.1033 14.1211 14.1211 14.3315 14.3315 14.4563 14.4563 14.6554 14.6554 14.8800 14.8800 14.9896 14.9896 15.1725 15.1725 15.2405 15.2405 15.4375 15.4375 15.5524 15.5524 15.6673 15.6673 16.0117 16.0117 16.2574 16.2574 16.3122 16.3122 16.5516 16.5516 16.7020 16.7020 16.7424 16.7424 16.7768 16.7768 16.9901 16.9901 17.2250 17.2250 17.4458 17.4458 19.0194 19.0194 19.2208 19.2208 19.7247 19.7247 19.9760 19.9760 21.0411 21.0411 21.6677 21.6677 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 0.9709 0.9709 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 k = 0.2000 0.5774 0.5069 ( 11696 PWs) bands (ev): -54.6100 -54.6100 -54.6049 -54.6049 -54.6002 -54.6002 -54.5944 -54.5944 -54.5900 -54.5900 -54.5867 -54.5867 -27.1943 -27.1943 -27.1858 -27.1858 -27.1718 -27.1718 -27.1580 -27.1580 -27.1452 -27.1452 -27.1301 -27.1301 -24.0975 -24.0975 -24.0710 -24.0710 -24.0529 -24.0529 -24.0325 -24.0325 -24.0061 -24.0061 -23.9923 -23.9923 -23.9549 -23.9549 -23.9416 -23.9416 -23.9160 -23.9160 -23.8937 -23.8937 -23.8777 -23.8777 -23.8635 -23.8635 2.1562 2.1562 2.1612 2.1612 2.1779 2.1779 2.1819 2.1819 2.9945 2.9945 3.0049 3.0049 3.0078 3.0078 3.0113 3.0113 3.0300 3.0300 3.0393 3.0393 10.4804 10.4804 10.6565 10.6565 12.3055 12.3055 12.3592 12.3592 13.0049 13.0049 13.3202 13.3202 13.4852 13.4852 13.5655 13.5655 13.7597 13.7597 13.9257 13.9257 13.9870 13.9870 14.0312 14.0312 14.1399 14.1399 14.1882 14.1882 14.3433 14.3433 14.5609 14.5609 14.7987 14.7987 14.8977 14.8977 15.1339 15.1339 15.1863 15.1863 15.3269 15.3269 15.8282 15.8282 15.9115 15.9115 16.0175 16.0175 16.0492 16.0492 16.1418 16.1418 16.3639 16.3639 16.5777 16.5777 16.7542 16.7542 16.8187 16.8187 17.0990 17.0990 17.3003 17.3003 17.4449 17.4449 17.6611 17.6611 17.9902 17.9902 18.3283 18.3283 20.1580 20.1580 20.9280 20.9280 22.3741 22.3741 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 0.8310 0.8310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 16.5994 ev ! total energy = -1410.05555023 Ry Harris-Foulkes estimate = -1410.05555024 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -365.55699846 Ry hartree contribution = 258.27385874 Ry xc contribution = -212.53114462 Ry ewald contribution = -1090.24041990 Ry smearing contrib. (-TS) = -0.00084600 Ry convergence has been achieved in 9 iterations Writing output data file InRu3.save init_run : 3.36s CPU 3.47s WALL ( 1 calls) electrons : 99.03s CPU 99.88s WALL ( 1 calls) Called by init_run: wfcinit : 3.11s CPU 3.16s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 86.59s CPU 87.32s WALL ( 9 calls) sum_band : 11.46s CPU 11.53s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.06s CPU 0.05s WALL ( 10 calls) newd : 0.97s CPU 1.00s WALL ( 10 calls) mix_rho : 0.03s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.25s WALL ( 285 calls) cegterg : 82.79s CPU 83.47s WALL ( 135 calls) Called by sum_band: sum_band:bec : 0.40s CPU 0.39s WALL ( 135 calls) addusdens : 0.32s CPU 0.34s WALL ( 9 calls) Called by *egterg: h_psi : 54.65s CPU 55.22s WALL ( 493 calls) s_psi : 3.58s CPU 3.48s WALL ( 493 calls) g_psi : 0.12s CPU 0.13s WALL ( 343 calls) cdiaghg : 14.33s CPU 14.52s WALL ( 478 calls) cegterg:over : 4.46s CPU 4.47s WALL ( 343 calls) cegterg:upda : 3.41s CPU 3.40s WALL ( 343 calls) cegterg:last : 1.48s CPU 1.47s WALL ( 135 calls) cdiaghg:chol : 0.94s CPU 0.92s WALL ( 478 calls) cdiaghg:inve : 0.67s CPU 0.71s WALL ( 478 calls) cdiaghg:para : 1.16s CPU 1.26s WALL ( 956 calls) Called by h_psi: h_psi:vloc : 45.15s CPU 45.58s WALL ( 493 calls) h_psi:vnl : 9.24s CPU 9.33s WALL ( 493 calls) add_vuspsi : 4.86s CPU 4.97s WALL ( 493 calls) General routines calbec : 5.96s CPU 5.95s WALL ( 628 calls) fft : 0.07s CPU 0.08s WALL ( 186 calls) fftw : 50.88s CPU 51.26s WALL ( 251376 calls) Parallel routines fft_scatter : 16.00s CPU 15.86s WALL ( 251562 calls) PWSCF : 1m47.40s CPU 1m49.76s WALL This run was terminated on: 19:50: 7 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=