Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:26:53 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 142 61 17 7636 2172 327 Max 143 62 18 7639 2194 332 Sum 5129 2217 633 274961 78517 11837 bravais-lattice index = 14 lattice parameter (alat) = 10.8603 a.u. unit-cell volume = 1280.9144 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 176.00 number of Kohn-Sham states= 212 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.860255 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Ca 10.00 40.07800 Ca( 1.00) Pd 18.00 106.42000 Pd( 1.00) 24 Sym. Ops., with inversion, found (note: 24 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 0 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. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(17) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(18) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(19) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(20) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(21) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(23) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 24 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(24) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group T_h (m-3) there are 14 classes and 6 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 2.00 -2.00 0.00 1.00 -1.00 G_6+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_7+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_5- 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 -2.00 2.00 0.00 -1.00 1.00 G_6- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 G_7- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 4S6 -4S6 G_5+ 1.00 -1.00 G_6+ -0.50 0.50 G_7+ -0.50 0.50 G_5- -1.00 1.00 G_6- 0.50 -0.50 G_7- 0.50 -0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6+ 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 0.87 -0.87 G_7+ 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 -0.87 0.87 G_5- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6- 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 -0.87 0.87 G_7- 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 0.87 -0.87 4S6 -4S6 G_5+ 0.00 0.00 G_6+ -0.87 0.87 G_7+ 0.87 -0.87 G_5- 0.00 0.00 G_6- 0.87 -0.87 G_7- -0.87 0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E i 13 inversion -i -13 inversion E 3s_h-3s_h 14 -14 15 -15 16 -16 inv. 180 deg rotation - cart. axis [0,0,1] 4S6' 21 24 22 23 inv. 120 deg rotation - cart. axis [1,1,1] -4S6' -21 -24 -22 -23 inv. 120 deg rotation - cart. axis [1,1,1] E 4S6 17 19 20 18 inv. 120 deg rotation - cart. axis [-1,-1,-1] -4S6 -17 -19 -20 -18 inv. 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 274961 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 78517 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.79 Mb ( 552, 212) NL pseudopotentials 1.62 Mb ( 276, 384) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.06 Mb ( 7638) G-vector shells 0.01 Mb ( 1155) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.14 Mb ( 552, 848) Each subspace H/S matrix 0.69 Mb ( 212, 212) Each matrix 2.48 Mb ( 384, 2, 212) Arrays for rho mixing 2.40 Mb ( 19683, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 175.98799, renormalised to 176.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 78.8 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.9 total cpu time spent up to now is 27.0 secs total energy = -1965.51102143 Ry Harris-Foulkes estimate = -1966.76313642 Ry estimated scf accuracy < 1.83698013 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 5.5 total cpu time spent up to now is 50.7 secs total energy = -1965.58939250 Ry Harris-Foulkes estimate = -1967.52602018 Ry estimated scf accuracy < 4.74538239 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 4.0 total cpu time spent up to now is 68.1 secs total energy = -1966.49584372 Ry Harris-Foulkes estimate = -1966.59406417 Ry estimated scf accuracy < 0.22348943 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-04, avg # of iterations = 3.8 total cpu time spent up to now is 81.8 secs total energy = -1966.54294701 Ry Harris-Foulkes estimate = -1966.54513795 Ry estimated scf accuracy < 0.00891412 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-06, avg # of iterations = 5.7 total cpu time spent up to now is 101.2 secs total energy = -1966.54492487 Ry Harris-Foulkes estimate = -1966.54492999 Ry estimated scf accuracy < 0.00022954 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-07, avg # of iterations = 4.2 total cpu time spent up to now is 120.3 secs total energy = -1966.54499542 Ry Harris-Foulkes estimate = -1966.54499919 Ry estimated scf accuracy < 0.00001034 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-09, avg # of iterations = 3.2 total cpu time spent up to now is 138.0 secs total energy = -1966.54499854 Ry Harris-Foulkes estimate = -1966.54499898 Ry estimated scf accuracy < 0.00000101 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-10, avg # of iterations = 2.6 total cpu time spent up to now is 152.0 secs total energy = -1966.54499872 Ry Harris-Foulkes estimate = -1966.54499873 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-11, avg # of iterations = 4.0 total cpu time spent up to now is 170.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9795 PWs) bands (ev): -70.7440 -70.7440 -70.7423 -70.7423 -70.7423 -70.7423 -70.7333 -70.7333 -70.7333 -70.7333 -70.7333 -70.7333 -39.5873 -39.5873 -39.5849 -39.5849 -39.5849 -39.5849 -39.5675 -39.5675 -39.5675 -39.5675 -39.5562 -39.5562 -35.3077 -35.3077 -35.2883 -35.2883 -35.2883 -35.2883 -35.2845 -35.2845 -35.2845 -35.2845 -35.2760 -35.2760 -34.9272 -34.9272 -34.9272 -34.9272 -34.9249 -34.9249 -34.8278 -34.8278 -34.8278 -34.8278 -34.8260 -34.8260 -25.5144 -25.5144 -25.5116 -25.5116 -7.1268 -7.1268 -6.8693 -6.8693 -6.8219 -6.8219 -6.8219 -6.8219 -6.4985 -6.4985 -6.4985 -6.4985 -5.4658 -5.4658 -4.5524 -4.5524 -4.4884 -4.4884 -4.4643 -4.4643 -4.4643 -4.4643 -4.3261 -4.3261 -4.2774 -4.2774 -4.2774 -4.2774 6.6865 6.6865 6.6865 6.6865 7.2480 7.2480 7.4344 7.4344 7.4344 7.4344 7.5068 7.5068 7.5382 7.5382 7.5382 7.5382 8.0431 8.0431 8.0431 8.0431 8.0722 8.0722 8.0789 8.0789 8.0789 8.0789 8.1129 8.1129 9.2657 9.2657 9.2657 9.2657 9.2981 9.2981 9.9282 9.9282 9.9701 9.9701 9.9701 9.9701 10.4580 10.4580 10.4643 10.4643 10.4643 10.4643 10.8535 10.8535 10.9429 10.9429 10.9728 10.9728 10.9728 10.9728 11.1470 11.1470 11.1470 11.1470 11.3270 11.3270 11.4586 11.4586 11.4586 11.4586 11.4897 11.4897 11.4897 11.4897 11.7879 11.7879 12.1188 12.1188 12.1380 12.1380 12.1380 12.1380 12.9683 12.9683 13.0663 13.0663 13.0663 13.0663 13.0824 13.0824 13.0824 13.0824 13.2237 13.2237 13.3086 13.3086 13.4720 13.4720 14.2528 14.2528 14.2528 14.2528 14.3910 14.3910 15.9601 15.9601 15.9601 15.9601 16.0456 16.0456 16.5816 16.5816 16.5816 16.5816 16.5959 16.5959 16.6309 16.6309 16.6309 16.6309 19.6691 19.6691 19.6691 19.6691 19.8512 19.8512 19.8512 19.8512 19.8567 19.8567 20.5170 20.5170 20.7989 20.7989 20.7989 20.7989 20.8628 20.8628 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 0.3392 0.3392 0.3392 0.3392 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 ( 9807 PWs) bands (ev): -70.7435 -70.7435 -70.7425 -70.7425 -70.7412 -70.7412 -70.7347 -70.7347 -70.7333 -70.7333 -70.7333 -70.7333 -39.5866 -39.5866 -39.5852 -39.5852 -39.5824 -39.5824 -39.5697 -39.5697 -39.5662 -39.5662 -39.5583 -39.5583 -35.3057 -35.3057 -35.2931 -35.2931 -35.2871 -35.2871 -35.2831 -35.2831 -35.2829 -35.2829 -35.2774 -35.2774 -34.9270 -34.9270 -34.9260 -34.9260 -34.9120 -34.9120 -34.8419 -34.8419 -34.8276 -34.8276 -34.8267 -34.8267 -25.5139 -25.5139 -25.5119 -25.5119 -7.0967 -7.0967 -6.9181 -6.9181 -6.7927 -6.7927 -6.7778 -6.7778 -6.5759 -6.5759 -6.5487 -6.5487 -5.2653 -5.2653 -4.5411 -4.5411 -4.5324 -4.5324 -4.5141 -4.5141 -4.4839 -4.4839 -4.4518 -4.4518 -4.2449 -4.2449 -4.2263 -4.2263 6.7444 6.7444 6.8497 6.8497 7.3099 7.3099 7.3306 7.3306 7.3688 7.3688 7.3988 7.3988 7.4456 7.4456 7.6501 7.6501 7.9063 7.9063 7.9449 7.9449 7.9847 7.9847 8.4716 8.4716 8.6755 8.6755 8.6822 8.6822 8.9228 8.9228 8.9655 8.9655 9.3053 9.3053 9.5327 9.5327 9.9774 9.9774 9.9781 9.9781 10.2346 10.2346 10.2490 10.2490 10.4943 10.4943 10.6936 10.6936 10.7100 10.7100 10.8504 10.8504 11.0181 11.0181 11.2981 11.2981 11.2993 11.2993 11.3760 11.3760 11.5063 11.5063 11.5220 11.5220 11.5610 11.5610 11.6930 11.6930 11.7004 11.7004 12.2800 12.2800 12.2893 12.2893 12.3221 12.3221 12.6948 12.6948 12.8808 12.8808 12.9751 12.9751 12.9976 12.9976 13.0688 13.0688 13.1877 13.1877 13.2296 13.2296 13.4655 13.4655 13.8325 13.8325 14.1803 14.1803 14.2601 14.2601 15.5728 15.5728 15.8901 15.8901 15.9289 15.9289 16.6100 16.6100 16.6139 16.6139 17.0920 17.0920 17.1725 17.1725 17.4636 17.4636 19.3977 19.3977 19.4867 19.4867 19.6009 19.6009 20.0105 20.0105 20.0141 20.0141 20.1759 20.1759 20.4323 20.4323 20.7925 20.7968 20.9038 20.9042 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 0.9906 0.9906 0.2296 0.2296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5000 ( 9890 PWs) bands (ev): -70.7430 -70.7430 -70.7430 -70.7430 -70.7381 -70.7381 -70.7381 -70.7381 -70.7334 -70.7334 -70.7334 -70.7334 -39.5858 -39.5858 -39.5858 -39.5858 -39.5757 -39.5757 -39.5757 -39.5757 -39.5626 -39.5626 -39.5626 -39.5626 -35.3002 -35.3002 -35.3002 -35.3002 -35.2842 -35.2842 -35.2842 -35.2842 -35.2802 -35.2802 -35.2802 -35.2802 -34.9265 -34.9265 -34.9265 -34.9265 -34.8772 -34.8772 -34.8772 -34.8772 -34.8271 -34.8271 -34.8271 -34.8271 -25.5130 -25.5130 -25.5126 -25.5126 -7.0168 -7.0168 -7.0165 -7.0165 -6.7061 -6.7061 -6.7058 -6.7058 -6.6640 -6.6640 -6.6637 -6.6637 -4.8451 -4.8451 -4.8451 -4.8451 -4.5547 -4.5547 -4.5546 -4.5546 -4.5127 -4.5127 -4.5127 -4.5127 -4.1941 -4.1941 -4.1941 -4.1941 6.8452 6.8452 6.8452 6.8452 7.2230 7.2230 7.2230 7.2230 7.3265 7.3265 7.3265 7.3265 7.7862 7.7862 7.7862 7.7862 8.2751 8.2751 8.2751 8.2751 8.3321 8.3321 8.3321 8.3321 8.3478 8.3478 8.3478 8.3478 9.0457 9.0457 9.0457 9.0457 9.3150 9.3150 9.3151 9.3151 9.9332 9.9332 9.9332 9.9332 10.0084 10.0084 10.0085 10.0085 10.3827 10.3827 10.3827 10.3827 10.7998 10.7998 10.7998 10.7998 11.1248 11.1248 11.1248 11.1248 11.4744 11.4744 11.4744 11.4744 11.6410 11.6410 11.6410 11.6410 11.8544 11.8544 11.8544 11.8544 11.9035 11.9035 11.9035 11.9035 12.4591 12.4591 12.4591 12.4591 12.5392 12.5392 12.5392 12.5392 12.7664 12.7664 12.7664 12.7664 13.0072 13.0072 13.0072 13.0072 13.2454 13.2454 13.2454 13.2454 14.1020 14.1020 14.1020 14.1020 14.6830 14.6830 14.6830 14.6830 15.8374 15.8374 15.8374 15.8374 16.6471 16.6471 16.6471 16.6471 18.0844 18.0844 18.0845 18.0845 18.1867 18.1867 18.1868 18.1868 19.1537 19.1537 19.1539 19.1539 20.2639 20.2639 20.2640 20.2640 20.3389 20.3389 20.3391 20.3391 20.5153 20.5153 20.5156 20.5156 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 9769 PWs) bands (ev): -70.7431 -70.7431 -70.7417 -70.7417 -70.7410 -70.7410 -70.7348 -70.7348 -70.7347 -70.7347 -70.7333 -70.7333 -39.5860 -39.5860 -39.5834 -39.5834 -39.5817 -39.5817 -39.5700 -39.5700 -39.5669 -39.5669 -39.5602 -39.5602 -35.3038 -35.3038 -35.2932 -35.2932 -35.2898 -35.2898 -35.2825 -35.2825 -35.2820 -35.2820 -35.2779 -35.2779 -34.9267 -34.9267 -34.9127 -34.9127 -34.9114 -34.9114 -34.8425 -34.8425 -34.8413 -34.8413 -34.8270 -34.8270 -25.5135 -25.5135 -25.5121 -25.5121 -7.0861 -7.0861 -6.9642 -6.9642 -6.7966 -6.7966 -6.7027 -6.7027 -6.6487 -6.6487 -6.5297 -6.5297 -5.1323 -5.1323 -4.6869 -4.6869 -4.5624 -4.5624 -4.5214 -4.5214 -4.5112 -4.5112 -4.3481 -4.3481 -4.2626 -4.2626 -4.2308 -4.2308 6.8942 6.8942 7.0778 7.0778 7.0965 7.0965 7.2533 7.2533 7.3043 7.3043 7.4333 7.4333 7.5030 7.5030 7.6566 7.6566 7.7669 7.7669 7.9261 7.9261 8.2826 8.2826 8.6105 8.6105 8.7572 8.7572 8.8565 8.8565 8.8807 8.8807 9.0207 9.0207 9.3538 9.3538 9.5040 9.5040 9.6161 9.6161 9.9877 9.9877 10.0378 10.0378 10.3186 10.3186 10.4490 10.4490 10.5276 10.5276 10.6271 10.6271 10.9583 10.9583 11.0632 11.0632 11.0890 11.0890 11.3153 11.3153 11.4049 11.4049 11.5355 11.5355 11.5360 11.5360 11.6498 11.6498 11.7795 11.7795 11.8455 11.8455 12.0129 12.0129 12.3161 12.3161 12.6002 12.6002 12.6967 12.6967 12.7468 12.7468 12.8539 12.8539 12.9575 12.9575 13.0298 13.0298 13.1143 13.1143 13.2552 13.2552 13.3956 13.3956 13.6833 13.6833 13.8684 13.8684 14.3963 14.3963 15.4048 15.4048 15.4879 15.4879 15.8400 15.8400 16.4242 16.4242 16.5848 16.5848 17.6125 17.6125 17.6907 17.6907 18.0694 18.0694 19.2783 19.2783 19.5180 19.5180 19.5263 19.5263 19.9673 19.9673 19.9837 19.9837 20.0694 20.0694 20.3529 20.3529 20.5850 20.5850 20.6101 20.6101 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 9812 PWs) bands (ev): -70.7429 -70.7429 -70.7416 -70.7416 -70.7381 -70.7381 -70.7381 -70.7381 -70.7347 -70.7347 -70.7333 -70.7333 -39.5858 -39.5858 -39.5828 -39.5828 -39.5757 -39.5757 -39.5750 -39.5750 -39.5656 -39.5656 -39.5631 -39.5631 -35.2995 -35.2995 -35.2979 -35.2979 -35.2888 -35.2888 -35.2838 -35.2838 -35.2806 -35.2806 -35.2785 -35.2785 -34.9267 -34.9267 -34.9121 -34.9121 -34.8773 -34.8773 -34.8771 -34.8771 -34.8419 -34.8419 -34.8270 -34.8270 -25.5129 -25.5129 -25.5125 -25.5125 -7.0535 -7.0535 -7.0307 -7.0307 -6.7470 -6.7470 -6.7265 -6.7265 -6.5973 -6.5973 -6.5912 -6.5912 -4.8219 -4.8219 -4.8139 -4.8139 -4.7593 -4.7593 -4.5818 -4.5818 -4.4936 -4.4936 -4.3171 -4.3171 -4.2539 -4.2539 -4.2097 -4.2097 6.9302 6.9302 7.0447 7.0447 7.1362 7.1362 7.2158 7.2158 7.3353 7.3353 7.4091 7.4091 7.6182 7.6182 7.9515 7.9515 7.9957 7.9957 8.1468 8.1468 8.1809 8.1809 8.2090 8.2090 8.4630 8.4630 8.7572 8.7572 9.1915 9.1915 9.2942 9.2942 9.3281 9.3281 9.6070 9.6070 9.6636 9.6636 9.6743 9.6743 10.0270 10.0270 10.0804 10.0804 10.4638 10.4638 10.5223 10.5223 10.5680 10.5680 10.7174 10.7174 11.1177 11.1177 11.1780 11.1780 11.3497 11.3497 11.5298 11.5298 11.5916 11.5916 11.6406 11.6406 11.7315 11.7315 11.7660 11.7660 11.9538 11.9538 12.0447 12.0447 12.1522 12.1522 12.4124 12.4124 12.6307 12.6307 12.6425 12.6425 12.7621 12.7621 12.8675 12.8675 12.9473 12.9473 13.1161 13.1161 13.2535 13.2535 13.3456 13.3456 13.5341 13.5341 13.7470 13.7470 14.8921 14.8921 15.0147 15.0147 15.0980 15.0980 15.8170 15.8170 16.3088 16.3088 16.5632 16.5632 18.3531 18.3531 18.5085 18.5085 18.5525 18.5525 18.7524 18.7524 19.2035 19.2035 19.2656 19.2656 19.9595 19.9595 19.9739 19.9739 20.1617 20.1617 20.1967 20.1967 20.2401 20.2401 20.6639 20.6639 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 9748 PWs) bands (ev): -70.7429 -70.7429 -70.7386 -70.7386 -70.7381 -70.7381 -70.7381 -70.7381 -70.7375 -70.7375 -70.7333 -70.7333 -39.5858 -39.5858 -39.5785 -39.5785 -39.5754 -39.5754 -39.5736 -39.5736 -39.5708 -39.5708 -39.5637 -39.5637 -35.2972 -35.2972 -35.2947 -35.2947 -35.2941 -35.2941 -35.2853 -35.2853 -35.2792 -35.2792 -35.2786 -35.2786 -34.9268 -34.9268 -34.8782 -34.8782 -34.8777 -34.8777 -34.8765 -34.8765 -34.8764 -34.8764 -34.8269 -34.8269 -25.5128 -25.5128 -25.5124 -25.5124 -7.0838 -7.0838 -7.0470 -7.0470 -6.7535 -6.7535 -6.7357 -6.7357 -6.5499 -6.5499 -6.5490 -6.5490 -4.8564 -4.8564 -4.7902 -4.7902 -4.7747 -4.7747 -4.6178 -4.6178 -4.4724 -4.4724 -4.3213 -4.3213 -4.2356 -4.2356 -4.2217 -4.2217 6.7969 6.7969 7.0445 7.0445 7.3646 7.3646 7.4491 7.4491 7.4765 7.4765 7.4821 7.4821 7.7148 7.7148 7.7529 7.7529 7.7677 7.7677 8.2041 8.2041 8.2042 8.2042 8.2211 8.2211 8.2212 8.2212 8.8670 8.8670 9.1583 9.1583 9.3511 9.3511 9.4077 9.4077 9.4641 9.4641 9.5255 9.5255 10.0307 10.0307 10.1281 10.1281 10.1728 10.1728 10.3088 10.3088 10.3200 10.3200 10.9682 10.9682 10.9917 10.9917 11.0224 11.0224 11.0510 11.0510 11.2763 11.2763 11.4283 11.4283 11.5270 11.5270 11.5915 11.5915 11.6818 11.6818 11.7341 11.7341 11.8743 11.8743 11.9985 11.9985 12.2157 12.2157 12.3646 12.3646 12.4523 12.4523 12.6578 12.6578 12.7273 12.7273 12.8901 12.8901 12.9621 12.9621 13.1313 13.1313 13.2637 13.2637 13.3702 13.3702 13.4146 13.4146 13.4397 13.4397 14.4577 14.4577 15.0192 15.0192 15.5113 15.5113 15.7712 15.7712 15.8334 15.8334 16.4745 16.4745 18.8357 18.8357 18.8402 18.8402 18.9082 18.9082 19.3592 19.3592 19.3625 19.3625 19.4864 19.4864 19.4886 19.4886 19.5619 19.5619 19.7665 19.7665 20.1033 20.1033 20.1145 20.1145 20.6399 20.6400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 9825 PWs) bands (ev): -70.7421 -70.7421 -70.7412 -70.7412 -70.7412 -70.7412 -70.7348 -70.7348 -70.7348 -70.7348 -70.7346 -70.7346 -39.5838 -39.5838 -39.5827 -39.5827 -39.5813 -39.5813 -39.5693 -39.5693 -39.5686 -39.5686 -39.5623 -39.5623 -35.3022 -35.3022 -35.2936 -35.2936 -35.2898 -35.2898 -35.2846 -35.2846 -35.2803 -35.2803 -35.2786 -35.2786 -34.9146 -34.9146 -34.9110 -34.9110 -34.9110 -34.9110 -34.8441 -34.8441 -34.8407 -34.8407 -34.8407 -34.8407 -25.5132 -25.5132 -25.5122 -25.5122 -7.0726 -7.0726 -6.9933 -6.9933 -6.8001 -6.8001 -6.6711 -6.6711 -6.6538 -6.6538 -6.5518 -6.5518 -5.0159 -5.0159 -4.6791 -4.6791 -4.6512 -4.6512 -4.6246 -4.6246 -4.3831 -4.3831 -4.3226 -4.3226 -4.2959 -4.2959 -4.2818 -4.2818 7.0038 7.0038 7.0418 7.0418 7.1666 7.1666 7.2203 7.2203 7.2443 7.2443 7.4054 7.4054 7.4413 7.4413 7.5213 7.5213 8.0652 8.0652 8.2856 8.2856 8.3062 8.3062 8.3697 8.3697 8.7433 8.7433 8.9978 8.9978 9.0087 9.0087 9.3279 9.3279 9.3299 9.3299 9.5635 9.5635 9.5983 9.5983 9.7734 9.7734 10.0291 10.0291 10.0929 10.0929 10.1128 10.1128 10.3628 10.3628 10.7035 10.7035 10.8178 10.8178 10.8854 10.8854 11.2993 11.2993 11.4740 11.4740 11.4954 11.4954 11.6027 11.6027 11.6252 11.6252 11.6904 11.6904 11.7264 11.7264 11.7702 11.7702 12.2066 12.2066 12.2473 12.2473 12.6466 12.6466 12.6996 12.6996 12.7446 12.7446 12.7826 12.7826 12.8072 12.8072 13.0329 13.0329 13.0387 13.0387 13.2110 13.2110 13.3577 13.3577 13.4803 13.4803 13.7050 13.7050 14.5188 14.5188 15.1508 15.1508 15.2203 15.2203 15.6934 15.6934 16.2611 16.2611 16.3120 16.3120 18.1480 18.1480 18.3479 18.3479 18.3493 18.3493 19.4031 19.4031 19.4479 19.4479 19.4558 19.4558 20.0429 20.0429 20.0480 20.0480 20.1670 20.1670 20.1694 20.1694 20.5135 20.5135 20.7569 20.7569 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 9786 PWs) bands (ev): -70.7415 -70.7415 -70.7415 -70.7415 -70.7381 -70.7381 -70.7381 -70.7381 -70.7347 -70.7347 -70.7347 -70.7347 -39.5829 -39.5829 -39.5825 -39.5825 -39.5752 -39.5752 -39.5751 -39.5751 -39.5664 -39.5664 -39.5659 -39.5659 -35.2988 -35.2988 -35.2969 -35.2969 -35.2883 -35.2883 -35.2857 -35.2857 -35.2799 -35.2799 -35.2794 -35.2794 -34.9140 -34.9140 -34.9107 -34.9107 -34.8774 -34.8774 -34.8770 -34.8770 -34.8432 -34.8432 -34.8403 -34.8403 -25.5128 -25.5128 -25.5124 -25.5124 -7.0484 -7.0484 -7.0350 -7.0350 -6.7527 -6.7527 -6.7350 -6.7350 -6.5928 -6.5928 -6.5922 -6.5922 -4.7900 -4.7900 -4.7760 -4.7760 -4.6913 -4.6913 -4.6655 -4.6655 -4.4093 -4.4093 -4.3998 -4.3998 -4.2618 -4.2618 -4.2598 -4.2598 6.9762 6.9762 6.9853 6.9853 7.0685 7.0685 7.0742 7.0742 7.4656 7.4656 7.4773 7.4773 7.6268 7.6268 7.6325 7.6325 8.2597 8.2597 8.2812 8.2812 8.4666 8.4666 8.5121 8.5121 8.6320 8.6320 8.6525 8.6525 9.2497 9.2497 9.2508 9.2508 9.4567 9.4567 9.4757 9.4757 9.7227 9.7227 9.7931 9.7931 9.8177 9.8177 9.8313 9.8313 10.2625 10.2625 10.2669 10.2669 10.5099 10.5099 10.5648 10.5648 11.2300 11.2300 11.2762 11.2762 11.4851 11.4851 11.5463 11.5463 11.5940 11.5940 11.6441 11.6441 11.7797 11.7797 11.8883 11.8883 12.0443 12.0443 12.1098 12.1098 12.2668 12.2668 12.2769 12.2769 12.6037 12.6037 12.6206 12.6206 12.7587 12.7587 12.8737 12.8737 12.9348 12.9348 12.9942 12.9942 13.1938 13.1938 13.2083 13.2083 13.4527 13.4527 13.4914 13.4914 14.7984 14.7984 14.8297 14.8297 15.3023 15.3023 15.3370 15.3370 16.1187 16.1187 16.1869 16.1869 18.8620 18.8620 18.8792 18.8792 18.9929 18.9929 19.0084 19.0084 19.3173 19.3173 19.3286 19.3286 19.8897 19.8897 19.9066 19.9066 20.2428 20.2428 20.2447 20.2447 20.4865 20.4865 20.4970 20.4970 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 9780 PWs) bands (ev): -70.7415 -70.7415 -70.7385 -70.7385 -70.7381 -70.7381 -70.7381 -70.7381 -70.7377 -70.7377 -70.7347 -70.7347 -39.5826 -39.5826 -39.5776 -39.5776 -39.5750 -39.5750 -39.5740 -39.5740 -39.5718 -39.5718 -39.5668 -39.5668 -35.2971 -35.2971 -35.2967 -35.2967 -35.2893 -35.2893 -35.2856 -35.2856 -35.2802 -35.2802 -35.2802 -35.2802 -34.9127 -34.9127 -34.8799 -34.8799 -34.8790 -34.8790 -34.8750 -34.8750 -34.8750 -34.8750 -34.8415 -34.8415 -25.5127 -25.5127 -25.5123 -25.5123 -7.0534 -7.0534 -7.0331 -7.0331 -6.7501 -6.7501 -6.7344 -6.7344 -6.6011 -6.6011 -6.5938 -6.5938 -4.7672 -4.7672 -4.7080 -4.7080 -4.6923 -4.6923 -4.6058 -4.6058 -4.5060 -4.5060 -4.3890 -4.3890 -4.3002 -4.3002 -4.2869 -4.2869 6.8395 6.8395 6.9465 6.9465 7.1217 7.1217 7.1289 7.1289 7.2158 7.2158 7.3343 7.3343 7.8842 7.8842 8.3192 8.3192 8.3489 8.3489 8.4014 8.4014 8.4112 8.4112 8.5249 8.5249 8.5913 8.5913 9.0203 9.0203 9.2305 9.2305 9.2378 9.2378 9.2669 9.2669 9.3810 9.3810 9.4837 9.4837 9.7038 9.7038 9.7093 9.7093 9.9757 9.9757 9.9786 9.9786 9.9966 9.9966 10.4455 10.4455 11.1208 11.1208 11.2311 11.2311 11.3217 11.3217 11.3431 11.3431 11.6299 11.6299 11.7042 11.7042 11.7335 11.7335 11.8136 11.8136 11.9906 11.9906 12.0366 12.0366 12.0550 12.0550 12.2507 12.2507 12.3772 12.3772 12.4458 12.4458 12.6268 12.6268 12.6902 12.6902 12.8470 12.8470 12.8599 12.8599 12.9604 12.9604 12.9808 12.9808 13.0950 13.0950 13.1614 13.1614 13.4114 13.4114 14.6996 14.6996 14.7521 14.7521 15.4332 15.4332 15.4669 15.4669 15.5135 15.5135 15.9965 15.9965 19.1708 19.1708 19.2224 19.2224 19.4458 19.4458 19.4567 19.4567 19.4738 19.4738 19.6949 19.6950 19.6960 19.6960 19.7107 19.7107 19.9782 19.9782 20.1875 20.1875 20.3162 20.3162 20.5857 20.5858 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 9808 PWs) bands (ev): -70.7381 -70.7381 -70.7381 -70.7381 -70.7381 -70.7381 -70.7381 -70.7381 -70.7381 -70.7381 -70.7381 -70.7381 -39.5764 -39.5764 -39.5764 -39.5764 -39.5737 -39.5737 -39.5737 -39.5737 -39.5737 -39.5737 -39.5737 -39.5737 -35.2970 -35.2970 -35.2970 -35.2970 -35.2838 -35.2838 -35.2838 -35.2838 -35.2838 -35.2838 -35.2838 -35.2838 -34.8834 -34.8834 -34.8834 -34.8834 -34.8742 -34.8742 -34.8742 -34.8742 -34.8742 -34.8742 -34.8742 -34.8742 -25.5126 -25.5126 -25.5122 -25.5122 -7.0211 -7.0211 -7.0208 -7.0208 -6.6924 -6.6924 -6.6924 -6.6924 -6.6921 -6.6921 -6.6921 -6.6921 -4.5985 -4.5985 -4.5985 -4.5985 -4.5527 -4.5527 -4.5527 -4.5527 -4.5527 -4.5527 -4.5527 -4.5527 -4.4075 -4.4075 -4.4075 -4.4075 6.9621 6.9621 6.9621 6.9621 6.9621 6.9621 6.9621 6.9621 7.0313 7.0313 7.0313 7.0313 8.7981 8.7981 8.7981 8.7981 8.8111 8.8111 8.8111 8.8111 8.8111 8.8111 8.8111 8.8111 9.1071 9.1071 9.1071 9.1071 9.1072 9.1072 9.1072 9.1072 9.1514 9.1514 9.1514 9.1514 9.2983 9.2983 9.2984 9.2984 9.3268 9.3268 9.3268 9.3268 9.3268 9.3268 9.3268 9.3268 11.1456 11.1456 11.1457 11.1457 11.3214 11.3214 11.3214 11.3214 11.3214 11.3214 11.3214 11.3214 12.1769 12.1769 12.1769 12.1769 12.1769 12.1769 12.1769 12.1769 12.2689 12.2689 12.2689 12.2689 12.2689 12.2689 12.2689 12.2689 12.3906 12.3906 12.3906 12.3906 12.6004 12.6004 12.6004 12.6004 12.7919 12.7919 12.7919 12.7919 12.7919 12.7919 12.7919 12.7919 12.8904 12.8904 12.8904 12.8904 15.1413 15.1413 15.1413 15.1413 15.1413 15.1413 15.1413 15.1413 15.2879 15.2879 15.2879 15.2879 19.4744 19.4744 19.4744 19.4744 19.4747 19.4747 19.4747 19.4747 20.0200 20.0200 20.0200 20.0200 20.0258 20.0258 20.0258 20.0258 20.0258 20.0258 20.0258 20.0259 20.8329 20.8330 20.8332 20.8332 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2500 ( 9812 PWs) bands (ev): -70.7429 -70.7429 -70.7416 -70.7416 -70.7381 -70.7381 -70.7381 -70.7381 -70.7347 -70.7347 -70.7333 -70.7333 -39.5858 -39.5858 -39.5828 -39.5828 -39.5757 -39.5757 -39.5750 -39.5750 -39.5656 -39.5656 -39.5631 -39.5631 -35.2995 -35.2995 -35.2979 -35.2979 -35.2888 -35.2888 -35.2838 -35.2838 -35.2806 -35.2806 -35.2785 -35.2785 -34.9267 -34.9267 -34.9121 -34.9121 -34.8773 -34.8773 -34.8771 -34.8771 -34.8419 -34.8419 -34.8270 -34.8270 -25.5129 -25.5129 -25.5125 -25.5125 -7.0535 -7.0535 -7.0307 -7.0307 -6.7471 -6.7471 -6.7265 -6.7265 -6.5973 -6.5973 -6.5912 -6.5912 -4.8219 -4.8219 -4.8139 -4.8139 -4.7594 -4.7594 -4.5818 -4.5818 -4.4936 -4.4936 -4.3171 -4.3171 -4.2539 -4.2539 -4.2097 -4.2097 6.9303 6.9303 7.0448 7.0448 7.1362 7.1362 7.2158 7.2158 7.3353 7.3353 7.4091 7.4091 7.6182 7.6182 7.9515 7.9515 7.9957 7.9957 8.1468 8.1468 8.1809 8.1809 8.2090 8.2090 8.4630 8.4630 8.7572 8.7572 9.1915 9.1915 9.2942 9.2942 9.3281 9.3281 9.6070 9.6070 9.6636 9.6636 9.6743 9.6743 10.0270 10.0270 10.0804 10.0804 10.4638 10.4638 10.5223 10.5223 10.5680 10.5680 10.7174 10.7174 11.1177 11.1177 11.1780 11.1780 11.3497 11.3497 11.5298 11.5298 11.5916 11.5916 11.6406 11.6406 11.7315 11.7315 11.7660 11.7660 11.9538 11.9538 12.0447 12.0447 12.1522 12.1522 12.4124 12.4124 12.6307 12.6307 12.6425 12.6425 12.7621 12.7621 12.8675 12.8675 12.9473 12.9473 13.1161 13.1161 13.2535 13.2535 13.3456 13.3456 13.5342 13.5342 13.7470 13.7470 14.8921 14.8921 15.0147 15.0147 15.0980 15.0980 15.8170 15.8170 16.3088 16.3088 16.5632 16.5632 18.3530 18.3530 18.5085 18.5085 18.5525 18.5525 18.7525 18.7525 19.2033 19.2033 19.2658 19.2658 19.9594 19.9594 19.9739 19.9739 20.1618 20.1618 20.1966 20.1966 20.2401 20.2401 20.6638 20.6638 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.2437 ev ! total energy = -1966.54499873 Ry Harris-Foulkes estimate = -1966.54499874 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -721.36027689 Ry hartree contribution = 461.66389163 Ry xc contribution = -269.08124082 Ry ewald contribution = -1437.76722150 Ry smearing contrib. (-TS) = -0.00015115 Ry convergence has been achieved in 9 iterations Writing output data file CaPd3O4.save init_run : 4.08s CPU 4.51s WALL ( 1 calls) electrons : 159.15s CPU 163.87s WALL ( 1 calls) Called by init_run: wfcinit : 3.28s CPU 3.50s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 143.50s CPU 145.22s WALL ( 9 calls) sum_band : 13.37s CPU 14.61s WALL ( 9 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.13s CPU 0.14s WALL ( 10 calls) newd : 2.16s CPU 3.56s WALL ( 10 calls) mix_rho : 0.09s CPU 0.09s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.21s WALL ( 209 calls) cegterg : 139.45s CPU 140.71s WALL ( 99 calls) Called by sum_band: sum_band:bec : 1.24s CPU 1.25s WALL ( 99 calls) addusdens : 1.42s CPU 2.56s WALL ( 9 calls) Called by *egterg: h_psi : 56.92s CPU 57.33s WALL ( 561 calls) s_psi : 14.58s CPU 14.62s WALL ( 561 calls) g_psi : 0.16s CPU 0.14s WALL ( 451 calls) cdiaghg : 52.24s CPU 53.05s WALL ( 550 calls) cegterg:over : 7.24s CPU 7.27s WALL ( 451 calls) cegterg:upda : 5.59s CPU 5.59s WALL ( 451 calls) cegterg:last : 2.08s CPU 2.11s WALL ( 99 calls) cdiaghg:chol : 3.53s CPU 3.62s WALL ( 550 calls) cdiaghg:inve : 2.72s CPU 2.77s WALL ( 550 calls) cdiaghg:para : 5.18s CPU 5.20s WALL ( 1100 calls) Called by h_psi: h_psi:vloc : 42.51s CPU 42.94s WALL ( 561 calls) h_psi:vnl : 14.02s CPU 14.03s WALL ( 561 calls) add_vuspsi : 7.17s CPU 7.14s WALL ( 561 calls) General routines calbec : 9.19s CPU 9.22s WALL ( 660 calls) fft : 0.32s CPU 0.34s WALL ( 294 calls) ffts : 0.02s CPU 0.03s WALL ( 76 calls) fftw : 45.51s CPU 45.78s WALL ( 288212 calls) interpolate : 0.10s CPU 0.11s WALL ( 76 calls) Parallel routines fft_scatter : 15.96s CPU 16.00s WALL ( 288582 calls) PWSCF : 2m48.79s CPU 2m58.64s WALL This run was terminated on: 16:29:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=