Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:58:40 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 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 145 62 18 7959 2245 340 Max 146 63 19 7964 2275 344 Sum 5249 2261 657 286625 81433 12293 bravais-lattice index = 14 lattice parameter (alat) = 11.0095 a.u. unit-cell volume = 1334.4673 (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)= 11.009544 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 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 PseudoPot. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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) Pd 18.00 106.42000 Pd( 1.00) Sr 10.00 87.62000 Sr( 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: 286625 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 81433 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.90 Mb ( 588, 212) NL pseudopotentials 1.72 Mb ( 294, 384) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.06 Mb ( 7964) G-vector shells 0.01 Mb ( 1228) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.61 Mb ( 588, 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 175.98250, renormalised to 176.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 81.0 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 total cpu time spent up to now is 24.3 secs total energy = -1955.64523664 Ry Harris-Foulkes estimate = -1957.02065885 Ry estimated scf accuracy < 1.98531880 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 4.4 total cpu time spent up to now is 44.7 secs total energy = -1955.63087857 Ry Harris-Foulkes estimate = -1957.92335354 Ry estimated scf accuracy < 5.78476358 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 3.0 total cpu time spent up to now is 60.3 secs total energy = -1956.70875802 Ry Harris-Foulkes estimate = -1956.82179766 Ry estimated scf accuracy < 0.26301940 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-04, avg # of iterations = 2.6 total cpu time spent up to now is 72.6 secs total energy = -1956.76163835 Ry Harris-Foulkes estimate = -1956.76300450 Ry estimated scf accuracy < 0.00809012 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-06, avg # of iterations = 6.2 total cpu time spent up to now is 91.3 secs total energy = -1956.76301578 Ry Harris-Foulkes estimate = -1956.76313944 Ry estimated scf accuracy < 0.00038470 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-07, avg # of iterations = 3.1 total cpu time spent up to now is 107.6 secs total energy = -1956.76311759 Ry Harris-Foulkes estimate = -1956.76312019 Ry estimated scf accuracy < 0.00001219 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.93E-09, avg # of iterations = 3.2 total cpu time spent up to now is 123.9 secs total energy = -1956.76312066 Ry Harris-Foulkes estimate = -1956.76312056 Ry estimated scf accuracy < 0.00000029 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-10, avg # of iterations = 3.2 total cpu time spent up to now is 139.7 secs total energy = -1956.76312073 Ry Harris-Foulkes estimate = -1956.76312074 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-11, avg # of iterations = 3.0 total cpu time spent up to now is 155.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10251 PWs) bands (ev): -70.8101 -70.8101 -70.8087 -70.8087 -70.8087 -70.8087 -70.8013 -70.8013 -70.8013 -70.8013 -70.8013 -70.8013 -39.6467 -39.6467 -39.6447 -39.6447 -39.6447 -39.6447 -39.6295 -39.6295 -39.6295 -39.6295 -39.6203 -39.6203 -35.3587 -35.3587 -35.3428 -35.3428 -35.3428 -35.3428 -35.3393 -35.3393 -35.3393 -35.3393 -35.3325 -35.3325 -34.9858 -34.9858 -34.9858 -34.9858 -34.9839 -34.9839 -34.9006 -34.9006 -34.9006 -34.9006 -34.8992 -34.8992 -19.0366 -19.0366 -19.0225 -19.0225 -5.2075 -5.2075 -5.0723 -5.0723 -4.9966 -4.9966 -4.9966 -4.9966 -4.4301 -4.4301 -4.3973 -4.3973 -4.3761 -4.3761 -4.3761 -4.3761 -2.1599 -2.1599 -1.3045 -1.3045 -1.1020 -1.1020 -1.1020 -1.1020 -0.2600 -0.2600 -0.2600 -0.2600 6.8374 6.8374 6.8374 6.8374 7.5842 7.5842 7.5842 7.5842 7.6541 7.6541 7.6944 7.6944 7.7005 7.7005 7.7005 7.7005 8.2009 8.2009 8.2009 8.2009 8.2387 8.2387 8.6177 8.6177 8.6613 8.6613 8.6613 8.6613 9.2946 9.2946 9.2946 9.2946 9.3234 9.3234 9.9750 9.9750 9.9945 9.9945 9.9945 9.9945 10.4700 10.4700 10.4742 10.4742 10.4742 10.4742 10.8476 10.8476 11.0386 11.0386 11.0847 11.0847 11.0847 11.0847 11.1538 11.1538 11.1538 11.1538 11.2809 11.2809 11.3768 11.3768 11.3768 11.3768 11.4342 11.4342 11.4342 11.4342 11.7304 11.7304 12.0148 12.0148 12.0331 12.0331 12.0331 12.0331 12.8348 12.8348 12.9466 12.9466 12.9466 12.9466 13.0194 13.0194 13.0754 13.0754 13.0754 13.0754 13.2396 13.2396 13.3803 13.3803 14.0293 14.0293 14.0293 14.0293 14.1666 14.1666 15.6771 15.6771 15.6771 15.6771 15.7612 15.7612 16.2843 16.2843 16.2843 16.2843 16.3458 16.3458 16.5838 16.5838 16.5838 16.5838 20.2854 20.2854 20.2854 20.2854 20.3074 20.3074 20.9472 20.9472 20.9472 20.9472 20.9649 20.9649 21.3128 21.3128 21.3128 21.3128 21.3410 21.3410 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 0.3529 0.3529 0.3529 0.3529 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10251 PWs) bands (ev): -70.8097 -70.8097 -70.8089 -70.8089 -70.8078 -70.8078 -70.8025 -70.8025 -70.8013 -70.8013 -70.8013 -70.8013 -39.6461 -39.6461 -39.6449 -39.6449 -39.6425 -39.6425 -39.6314 -39.6314 -39.6284 -39.6284 -39.6220 -39.6220 -35.3570 -35.3570 -35.3467 -35.3467 -35.3418 -35.3418 -35.3382 -35.3382 -35.3382 -35.3382 -35.3336 -35.3336 -34.9857 -34.9857 -34.9848 -34.9848 -34.9728 -34.9728 -34.9128 -34.9128 -34.9005 -34.9005 -34.8998 -34.8998 -19.0342 -19.0342 -19.0242 -19.0242 -5.1888 -5.1888 -5.0700 -5.0700 -4.9762 -4.9762 -4.9461 -4.9461 -4.4692 -4.4692 -4.4685 -4.4685 -4.4230 -4.4230 -4.3891 -4.3891 -2.0190 -2.0190 -1.4196 -1.4196 -0.9797 -0.9797 -0.9660 -0.9660 -0.3864 -0.3864 -0.3729 -0.3729 6.9188 6.9188 7.0299 7.0299 7.5041 7.5041 7.5084 7.5084 7.5422 7.5422 7.5876 7.5876 7.6098 7.6098 8.0413 8.0413 8.2019 8.2019 8.2503 8.2503 8.4754 8.4754 8.5737 8.5737 8.9290 8.9290 8.9394 8.9394 9.1102 9.1102 9.1425 9.1425 9.3449 9.3449 9.6967 9.6967 10.0068 10.0068 10.0222 10.0222 10.2914 10.2914 10.2998 10.2998 10.4901 10.4901 10.7682 10.7682 10.7952 10.7952 10.8710 10.8710 11.0039 11.0039 11.2448 11.2448 11.2715 11.2715 11.3248 11.3248 11.4648 11.4648 11.4774 11.4774 11.4994 11.4994 11.6250 11.6250 11.6271 11.6271 12.1804 12.1804 12.1902 12.1902 12.2172 12.2172 12.5655 12.5655 12.8425 12.8425 12.8587 12.8587 12.9667 12.9667 12.9843 12.9843 13.1060 13.1060 13.1505 13.1505 13.3591 13.3591 13.6023 13.6023 13.9585 13.9585 14.0378 14.0378 15.2989 15.2989 15.6047 15.6047 15.6424 15.6424 16.3110 16.3110 16.3134 16.3134 16.8600 16.8600 17.1267 17.1267 17.4291 17.4291 19.2319 19.2319 20.0257 20.0257 20.3560 20.3560 20.6365 20.6365 21.2000 21.2000 21.2089 21.2089 21.6259 21.6259 21.6473 21.6473 21.7972 21.7972 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 0.9900 0.9900 0.2257 0.2257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10154 PWs) bands (ev): -70.8092 -70.8092 -70.8092 -70.8092 -70.8052 -70.8052 -70.8052 -70.8052 -70.8013 -70.8013 -70.8013 -70.8013 -39.6454 -39.6454 -39.6454 -39.6454 -39.6366 -39.6366 -39.6366 -39.6366 -39.6255 -39.6255 -39.6255 -39.6255 -35.3525 -35.3525 -35.3525 -35.3525 -35.3393 -35.3393 -35.3393 -35.3393 -35.3358 -35.3358 -35.3358 -35.3358 -34.9853 -34.9853 -34.9853 -34.9853 -34.9430 -34.9430 -34.9430 -34.9430 -34.9001 -34.9001 -34.9001 -34.9001 -19.0290 -19.0290 -19.0288 -19.0288 -5.1330 -5.1330 -5.1330 -5.1330 -4.8876 -4.8876 -4.8876 -4.8876 -4.5757 -4.5757 -4.5756 -4.5756 -4.4065 -4.4065 -4.4065 -4.4065 -1.7077 -1.7077 -1.7075 -1.7075 -0.6890 -0.6890 -0.6888 -0.6888 -0.6543 -0.6543 -0.6541 -0.6541 7.0642 7.0642 7.0642 7.0642 7.4321 7.4321 7.4321 7.4321 7.4985 7.4985 7.4985 7.4985 8.0276 8.0276 8.0276 8.0276 8.5018 8.5018 8.5018 8.5018 8.5470 8.5470 8.5470 8.5470 8.7216 8.7216 8.7216 8.7216 9.1139 9.1139 9.1139 9.1139 9.5572 9.5572 9.5572 9.5572 10.0418 10.0418 10.0418 10.0418 10.0603 10.0603 10.0603 10.0603 10.4626 10.4626 10.4626 10.4626 10.7695 10.7695 10.7695 10.7695 11.0914 11.0914 11.0915 11.0915 11.4167 11.4167 11.4167 11.4167 11.5841 11.5841 11.5841 11.5841 11.7849 11.7849 11.7849 11.7849 11.8323 11.8323 11.8323 11.8323 12.3510 12.3510 12.3510 12.3510 12.4619 12.4619 12.4619 12.4619 12.7077 12.7077 12.7077 12.7077 12.8973 12.8973 12.8973 12.8973 13.1913 13.1913 13.1913 13.1913 13.8825 13.8825 13.8825 13.8825 14.4299 14.4299 14.4299 14.4299 15.5498 15.5498 15.5498 15.5498 16.3430 16.3430 16.3430 16.3430 17.9482 17.9482 17.9482 17.9482 18.0908 18.0908 18.0908 18.0908 19.6228 19.6228 19.6229 19.6229 20.9541 20.9541 20.9542 20.9542 21.4125 21.4125 21.4126 21.4126 22.1235 22.1235 22.1236 22.1236 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 ( 10249 PWs) bands (ev): -70.8093 -70.8093 -70.8082 -70.8082 -70.8077 -70.8077 -70.8026 -70.8026 -70.8024 -70.8024 -70.8013 -70.8013 -39.6456 -39.6456 -39.6433 -39.6433 -39.6419 -39.6419 -39.6316 -39.6316 -39.6291 -39.6291 -39.6236 -39.6236 -35.3554 -35.3554 -35.3467 -35.3467 -35.3439 -35.3439 -35.3378 -35.3378 -35.3375 -35.3375 -35.3340 -35.3340 -34.9854 -34.9854 -34.9734 -34.9734 -34.9724 -34.9724 -34.9133 -34.9133 -34.9123 -34.9123 -34.9000 -34.9000 -19.0325 -19.0325 -19.0254 -19.0254 -5.2202 -5.2202 -5.1154 -5.1154 -4.9142 -4.9142 -4.8373 -4.8373 -4.5184 -4.5184 -4.4982 -4.4982 -4.4569 -4.4569 -4.4019 -4.4019 -1.9542 -1.9542 -1.5275 -1.5275 -0.9843 -0.9843 -0.7533 -0.7533 -0.5644 -0.5644 -0.3356 -0.3356 7.0813 7.0813 7.2438 7.2438 7.2774 7.2774 7.4394 7.4394 7.4776 7.4776 7.6578 7.6578 7.6965 7.6965 7.9701 7.9701 8.0071 8.0071 8.2051 8.2051 8.7183 8.7183 8.7580 8.7580 8.9735 8.9735 9.0632 9.0632 9.0995 9.0995 9.1576 9.1576 9.4019 9.4019 9.7290 9.7290 9.7575 9.7575 10.0657 10.0657 10.1189 10.1189 10.4427 10.4427 10.4763 10.4763 10.5511 10.5511 10.7059 10.7059 10.9545 10.9545 11.0544 11.0544 11.0760 11.0760 11.2713 11.2713 11.3521 11.3521 11.4824 11.4824 11.4900 11.4900 11.5856 11.5856 11.7031 11.7031 11.7691 11.7691 11.9223 11.9223 12.2160 12.2160 12.4863 12.4863 12.5821 12.5821 12.6726 12.6726 12.7547 12.7547 12.8929 12.8929 12.9343 12.9343 13.0479 13.0479 13.1514 13.1514 13.3229 13.3229 13.5173 13.5173 13.6444 13.6444 14.1600 14.1600 15.1469 15.1469 15.2119 15.2119 15.5554 15.5554 16.1296 16.1296 16.2848 16.2848 17.3717 17.3717 17.6711 17.6711 18.0554 18.0554 19.1587 19.1587 19.8418 19.8418 20.0451 20.0451 20.5692 20.5692 21.0362 21.0362 21.3661 21.3661 21.3839 21.3839 21.7249 21.7249 21.9533 21.9533 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 ( 10182 PWs) bands (ev): -70.8092 -70.8092 -70.8081 -70.8081 -70.8052 -70.8052 -70.8052 -70.8052 -70.8025 -70.8025 -70.8013 -70.8013 -39.6454 -39.6454 -39.6428 -39.6428 -39.6366 -39.6366 -39.6361 -39.6361 -39.6281 -39.6281 -39.6259 -39.6259 -35.3519 -35.3519 -35.3506 -35.3506 -35.3431 -35.3431 -35.3390 -35.3390 -35.3363 -35.3363 -35.3345 -35.3345 -34.9854 -34.9854 -34.9729 -34.9729 -34.9431 -34.9431 -34.9429 -34.9429 -34.9128 -34.9128 -34.9000 -34.9000 -19.0287 -19.0287 -19.0285 -19.0285 -5.2655 -5.2655 -5.1056 -5.1056 -4.8302 -4.8302 -4.7315 -4.7315 -4.6003 -4.6003 -4.5877 -4.5877 -4.4785 -4.4785 -4.3950 -4.3950 -1.7654 -1.7654 -1.7587 -1.7587 -0.8079 -0.8079 -0.7953 -0.7953 -0.4985 -0.4985 -0.4687 -0.4687 7.1328 7.1328 7.2889 7.2889 7.3246 7.3246 7.3914 7.3914 7.5058 7.5058 7.5883 7.5883 7.8777 7.8777 8.1149 8.1149 8.1768 8.1768 8.3154 8.3154 8.3470 8.3470 8.3554 8.3554 8.9537 8.9537 9.1486 9.1486 9.2956 9.2956 9.4112 9.4112 9.4511 9.4511 9.7570 9.7570 9.8382 9.8382 9.9045 9.9045 10.0911 10.0911 10.1365 10.1365 10.4994 10.4994 10.6545 10.6545 10.7021 10.7021 10.7245 10.7245 11.0801 11.0801 11.1507 11.1507 11.2886 11.2886 11.4752 11.4752 11.5351 11.5351 11.5837 11.5837 11.6817 11.6817 11.6868 11.6868 11.8749 11.8749 11.9657 11.9657 12.0711 12.0711 12.3288 12.3288 12.5125 12.5125 12.5353 12.5353 12.6830 12.6830 12.7612 12.7612 12.8452 12.8452 13.0034 13.0034 13.1779 13.1779 13.2887 13.2887 13.4015 13.4015 13.5276 13.5276 14.6365 14.6365 14.7493 14.7493 14.8473 14.8473 15.5292 15.5292 16.0134 16.0134 16.2628 16.2628 18.2955 18.2955 18.3305 18.3305 18.3656 18.3656 18.7414 18.7414 19.5915 19.5915 19.8135 19.8135 20.6444 20.6444 20.7309 20.7309 20.9318 20.9318 21.5408 21.5408 21.5510 21.5510 21.8879 21.8879 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 ( 10192 PWs) bands (ev): -70.8092 -70.8092 -70.8057 -70.8057 -70.8052 -70.8052 -70.8052 -70.8052 -70.8048 -70.8048 -70.8013 -70.8013 -39.6454 -39.6454 -39.6389 -39.6389 -39.6364 -39.6364 -39.6350 -39.6350 -39.6327 -39.6327 -39.6263 -39.6263 -35.3501 -35.3501 -35.3479 -35.3479 -35.3473 -35.3473 -35.3402 -35.3402 -35.3353 -35.3353 -35.3345 -35.3345 -34.9855 -34.9855 -34.9438 -34.9438 -34.9434 -34.9434 -34.9424 -34.9424 -34.9423 -34.9423 -34.8999 -34.8999 -19.0285 -19.0285 -19.0282 -19.0282 -5.3453 -5.3453 -5.0757 -5.0757 -4.7249 -4.7249 -4.6340 -4.6340 -4.6203 -4.6203 -4.6048 -4.6048 -4.5919 -4.5919 -4.3846 -4.3846 -1.8188 -1.8188 -1.8133 -1.8133 -0.8338 -0.8338 -0.8332 -0.8332 -0.4139 -0.4139 -0.3758 -0.3758 7.0208 7.0208 7.2211 7.2211 7.5285 7.5285 7.6189 7.6189 7.6474 7.6474 7.7212 7.7212 7.8852 7.8852 7.9111 7.9111 7.9612 7.9612 8.3476 8.3476 8.3512 8.3512 8.3531 8.3531 8.3717 8.3717 9.4199 9.4199 9.4786 9.4786 9.4920 9.4920 9.5255 9.5255 9.5536 9.5536 9.8298 9.8298 10.0841 10.0841 10.1698 10.1698 10.2155 10.2155 10.6342 10.6342 10.6491 10.6491 10.9286 10.9286 10.9671 10.9671 10.9936 10.9936 11.0507 11.0507 11.2371 11.2371 11.3664 11.3664 11.4900 11.4900 11.5287 11.5287 11.6087 11.6087 11.6633 11.6633 11.7999 11.7999 11.9359 11.9359 12.1117 12.1117 12.2631 12.2631 12.3496 12.3496 12.5384 12.5384 12.6076 12.6076 12.7870 12.7870 12.8534 12.8534 13.0146 13.0146 13.1430 13.1430 13.1928 13.1928 13.3517 13.3517 13.3790 13.3790 14.2172 14.2172 14.7592 14.7592 15.2235 15.2235 15.4837 15.4837 15.5446 15.5446 16.1783 16.1783 18.6514 18.6514 18.7592 18.7592 18.8338 18.8338 19.2751 19.2751 19.4945 19.4945 20.2408 20.2408 20.2531 20.2531 20.3671 20.3671 20.5455 20.5455 20.5489 20.5489 21.5792 21.5792 21.7708 21.7708 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 ( 10201 PWs) bands (ev): -70.8085 -70.8085 -70.8078 -70.8078 -70.8078 -70.8078 -70.8025 -70.8025 -70.8025 -70.8025 -70.8024 -70.8024 -39.6436 -39.6436 -39.6427 -39.6427 -39.6416 -39.6416 -39.6311 -39.6311 -39.6305 -39.6305 -39.6254 -39.6254 -35.3541 -35.3541 -35.3470 -35.3470 -35.3439 -35.3439 -35.3395 -35.3395 -35.3361 -35.3361 -35.3346 -35.3346 -34.9749 -34.9749 -34.9720 -34.9720 -34.9720 -34.9720 -34.9146 -34.9146 -34.9118 -34.9118 -34.9117 -34.9117 -19.0311 -19.0311 -19.0261 -19.0261 -5.1867 -5.1867 -5.0948 -5.0948 -5.0493 -5.0493 -4.6647 -4.6647 -4.5612 -4.5612 -4.5326 -4.5326 -4.4559 -4.4559 -4.4414 -4.4414 -1.8944 -1.8944 -1.6020 -1.6020 -0.9628 -0.9628 -0.6393 -0.6393 -0.6218 -0.6218 -0.3788 -0.3788 7.1765 7.1765 7.2124 7.2124 7.3853 7.3853 7.4105 7.4105 7.4308 7.4308 7.5785 7.5785 7.6093 7.6093 7.8091 7.8091 8.1893 8.1893 8.5970 8.5970 8.6337 8.6337 8.7211 8.7211 8.9496 8.9496 9.1234 9.1234 9.1452 9.1452 9.4466 9.4466 9.4563 9.4563 9.7780 9.7780 9.8253 9.8253 9.8586 9.8586 10.1472 10.1472 10.1765 10.1765 10.2920 10.2920 10.4183 10.4183 10.7527 10.7527 10.8366 10.8366 10.8859 10.8859 11.2567 11.2567 11.4277 11.4277 11.4466 11.4466 11.5517 11.5517 11.5625 11.5625 11.6169 11.6169 11.6530 11.6530 11.6982 11.6982 12.1114 12.1114 12.1508 12.1508 12.5487 12.5487 12.5932 12.5932 12.6305 12.6305 12.6947 12.6947 12.7053 12.7053 12.9784 12.9784 12.9841 12.9841 13.1253 13.1253 13.2170 13.2170 13.3326 13.3326 13.5288 13.5288 14.2763 14.2763 14.8901 14.8901 14.9581 14.9581 15.4184 15.4184 15.9711 15.9711 16.0214 16.0214 17.8996 17.8996 18.3613 18.3613 18.3624 18.3624 19.2578 19.2578 19.8662 19.8662 19.8689 19.8689 20.6985 20.6985 20.7018 20.7018 21.3787 21.3787 21.3973 21.3973 21.7548 21.7548 22.2038 22.2038 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 ( 10220 PWs) bands (ev): -70.8081 -70.8081 -70.8081 -70.8081 -70.8052 -70.8052 -70.8052 -70.8052 -70.8025 -70.8025 -70.8025 -70.8025 -39.6429 -39.6429 -39.6426 -39.6426 -39.6362 -39.6362 -39.6361 -39.6361 -39.6288 -39.6288 -39.6283 -39.6283 -35.3513 -35.3513 -35.3498 -35.3498 -35.3426 -35.3426 -35.3406 -35.3406 -35.3358 -35.3358 -35.3353 -35.3353 -34.9744 -34.9744 -34.9718 -34.9718 -34.9431 -34.9431 -34.9428 -34.9428 -34.9138 -34.9138 -34.9114 -34.9114 -19.0285 -19.0285 -19.0282 -19.0282 -5.1790 -5.1790 -5.1644 -5.1644 -4.8418 -4.8418 -4.8325 -4.8325 -4.5545 -4.5545 -4.5386 -4.5386 -4.4516 -4.4516 -4.4468 -4.4468 -1.7653 -1.7653 -1.7511 -1.7511 -0.8061 -0.8061 -0.8011 -0.8011 -0.4850 -0.4850 -0.4721 -0.4721 7.1788 7.1788 7.1923 7.1923 7.2408 7.2408 7.2526 7.2526 7.6596 7.6596 7.6658 7.6658 7.7974 7.7974 7.8049 7.8049 8.4088 8.4088 8.4323 8.4323 8.7163 8.7163 8.7805 8.7805 8.8929 8.8929 8.9061 8.9061 9.4905 9.4905 9.4995 9.4995 9.5648 9.5648 9.5812 9.5812 9.8774 9.8774 9.9290 9.9290 9.9534 9.9534 10.0152 10.0152 10.4070 10.4070 10.4339 10.4339 10.5598 10.5598 10.5876 10.5876 11.1930 11.1930 11.2480 11.2480 11.4270 11.4270 11.4885 11.4885 11.5257 11.5257 11.5826 11.5826 11.7154 11.7154 11.8199 11.8199 11.9649 11.9649 12.0277 12.0277 12.1843 12.1843 12.1844 12.1844 12.4944 12.4944 12.5093 12.5093 12.6591 12.6591 12.7854 12.7854 12.8350 12.8350 12.8975 12.8975 13.1385 13.1385 13.1494 13.1494 13.2849 13.2849 13.3232 13.3232 14.5398 14.5398 14.5705 14.5705 15.0333 15.0333 15.0683 15.0683 15.8298 15.8298 15.8967 15.8967 18.7420 18.7420 18.7536 18.7536 18.9395 18.9395 18.9426 18.9426 19.7753 19.7753 19.7802 19.7802 20.6325 20.6325 20.6371 20.6371 21.0637 21.0637 21.0644 21.0644 21.8519 21.8519 21.8756 21.8756 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 ( 10224 PWs) bands (ev): -70.8080 -70.8080 -70.8055 -70.8055 -70.8053 -70.8053 -70.8053 -70.8053 -70.8050 -70.8050 -70.8025 -70.8025 -39.6426 -39.6426 -39.6382 -39.6382 -39.6361 -39.6361 -39.6353 -39.6353 -39.6335 -39.6335 -39.6290 -39.6290 -35.3498 -35.3498 -35.3496 -35.3496 -35.3434 -35.3434 -35.3405 -35.3405 -35.3361 -35.3361 -35.3360 -35.3360 -34.9733 -34.9733 -34.9451 -34.9451 -34.9445 -34.9445 -34.9412 -34.9412 -34.9411 -34.9411 -34.9124 -34.9124 -19.0282 -19.0282 -19.0279 -19.0279 -5.2278 -5.2278 -5.0332 -5.0332 -4.8315 -4.8315 -4.8289 -4.8289 -4.7820 -4.7820 -4.5547 -4.5547 -4.3821 -4.3821 -4.3819 -4.3819 -1.7636 -1.7636 -1.7519 -1.7519 -0.7995 -0.7995 -0.7966 -0.7966 -0.4900 -0.4900 -0.4673 -0.4673 7.0433 7.0433 7.1284 7.1284 7.3007 7.3007 7.3063 7.3063 7.3856 7.3856 7.4915 7.4915 8.1017 8.1017 8.4561 8.4561 8.4912 8.4912 8.5868 8.5868 8.6052 8.6052 8.6437 8.6437 8.7574 8.7574 9.3699 9.3699 9.4127 9.4127 9.4773 9.4773 9.5333 9.5333 9.5818 9.5818 9.7610 9.7610 9.7758 9.7758 9.7953 9.7953 10.0617 10.0617 10.2559 10.2559 10.2575 10.2575 10.4824 10.4824 11.0862 11.0862 11.1931 11.1931 11.2807 11.2807 11.3242 11.3242 11.5734 11.5734 11.6463 11.6463 11.6884 11.6884 11.7442 11.7442 11.9157 11.9157 11.9603 11.9603 11.9671 11.9671 12.1545 12.1545 12.2802 12.2802 12.3453 12.3453 12.5116 12.5116 12.5848 12.5848 12.7553 12.7553 12.7569 12.7569 12.8744 12.8744 12.8771 12.8771 12.9824 12.9824 13.1279 13.1279 13.2605 13.2605 14.4406 14.4406 14.4956 14.4956 15.1475 15.1475 15.1861 15.1861 15.2313 15.2313 15.7136 15.7136 19.1979 19.1979 19.2402 19.2402 19.2623 19.2623 19.4277 19.4277 19.7026 19.7026 20.1542 20.1542 20.4686 20.4686 20.4763 20.4763 20.5854 20.5854 20.5923 20.5923 22.0410 22.0410 22.0742 22.0742 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 ( 10144 PWs) bands (ev): -70.8052 -70.8052 -70.8052 -70.8052 -70.8052 -70.8052 -70.8052 -70.8052 -70.8052 -70.8052 -70.8052 -70.8052 -39.6372 -39.6372 -39.6372 -39.6372 -39.6351 -39.6351 -39.6351 -39.6351 -39.6351 -39.6351 -39.6351 -39.6351 -35.3497 -35.3497 -35.3497 -35.3497 -35.3389 -35.3389 -35.3389 -35.3389 -35.3389 -35.3389 -35.3389 -35.3389 -34.9480 -34.9480 -34.9480 -34.9480 -34.9405 -34.9405 -34.9405 -34.9405 -34.9405 -34.9405 -34.9405 -34.9405 -19.0279 -19.0279 -19.0276 -19.0276 -4.9546 -4.9546 -4.9546 -4.9546 -4.8964 -4.8964 -4.8964 -4.8964 -4.8964 -4.8964 -4.8964 -4.8964 -4.2817 -4.2817 -4.2817 -4.2817 -1.7020 -1.7020 -1.7018 -1.7018 -0.6624 -0.6624 -0.6624 -0.6624 -0.6622 -0.6622 -0.6622 -0.6622 7.1402 7.1402 7.1402 7.1402 7.1403 7.1403 7.1403 7.1403 7.2098 7.2098 7.2098 7.2098 8.9558 8.9558 8.9558 8.9558 8.9558 8.9558 8.9558 8.9558 8.9579 8.9579 8.9579 8.9579 9.1777 9.1777 9.1777 9.1777 9.1778 9.1778 9.1778 9.1778 9.4135 9.4135 9.4135 9.4135 9.5406 9.5406 9.5406 9.5406 9.6591 9.6591 9.6591 9.6591 9.6591 9.6591 9.6591 9.6591 11.1251 11.1251 11.1251 11.1251 11.2862 11.2862 11.2862 11.2862 11.2862 11.2862 11.2862 11.2862 12.0833 12.0833 12.0833 12.0833 12.0833 12.0833 12.0833 12.0833 12.1989 12.1989 12.1989 12.1989 12.1989 12.1989 12.1989 12.1989 12.3298 12.3298 12.3299 12.3299 12.4966 12.4966 12.4966 12.4966 12.7042 12.7042 12.7042 12.7042 12.7042 12.7042 12.7042 12.7042 12.7863 12.7863 12.7863 12.7863 14.8653 14.8653 14.8653 14.8653 14.8653 14.8653 14.8653 14.8653 15.0100 15.0100 15.0100 15.0100 19.7671 19.7671 19.7671 19.7671 19.7848 19.7848 19.7848 19.7848 19.7848 19.7848 19.7848 19.7848 20.5506 20.5506 20.5506 20.5506 20.5508 20.5508 20.5508 20.5508 22.5088 22.5088 22.5089 22.5089 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 ( 10182 PWs) bands (ev): -70.8092 -70.8092 -70.8081 -70.8081 -70.8052 -70.8052 -70.8052 -70.8052 -70.8025 -70.8025 -70.8013 -70.8013 -39.6454 -39.6454 -39.6428 -39.6428 -39.6366 -39.6366 -39.6361 -39.6361 -39.6281 -39.6281 -39.6259 -39.6259 -35.3519 -35.3519 -35.3506 -35.3506 -35.3431 -35.3431 -35.3390 -35.3390 -35.3363 -35.3363 -35.3345 -35.3345 -34.9854 -34.9854 -34.9729 -34.9729 -34.9431 -34.9431 -34.9429 -34.9429 -34.9128 -34.9128 -34.9000 -34.9000 -19.0287 -19.0287 -19.0285 -19.0285 -5.2655 -5.2655 -5.1056 -5.1056 -4.8302 -4.8302 -4.7315 -4.7315 -4.6003 -4.6003 -4.5877 -4.5877 -4.4785 -4.4785 -4.3950 -4.3950 -1.7654 -1.7654 -1.7587 -1.7587 -0.8079 -0.8079 -0.7953 -0.7953 -0.4985 -0.4985 -0.4687 -0.4687 7.1328 7.1328 7.2889 7.2889 7.3246 7.3246 7.3914 7.3914 7.5058 7.5058 7.5883 7.5883 7.8777 7.8777 8.1149 8.1149 8.1768 8.1768 8.3154 8.3154 8.3470 8.3470 8.3554 8.3554 8.9537 8.9537 9.1486 9.1486 9.2956 9.2956 9.4112 9.4112 9.4511 9.4511 9.7570 9.7570 9.8382 9.8382 9.9045 9.9045 10.0911 10.0911 10.1365 10.1365 10.4994 10.4994 10.6545 10.6545 10.7021 10.7021 10.7245 10.7245 11.0801 11.0801 11.1507 11.1507 11.2886 11.2886 11.4752 11.4752 11.5351 11.5351 11.5837 11.5837 11.6817 11.6817 11.6868 11.6868 11.8749 11.8749 11.9657 11.9657 12.0711 12.0711 12.3288 12.3288 12.5126 12.5126 12.5353 12.5353 12.6830 12.6830 12.7612 12.7612 12.8452 12.8452 13.0034 13.0034 13.1779 13.1779 13.2887 13.2887 13.4015 13.4015 13.5276 13.5276 14.6365 14.6365 14.7493 14.7493 14.8472 14.8472 15.5292 15.5292 16.0134 16.0134 16.2628 16.2628 18.2956 18.2956 18.3305 18.3305 18.3656 18.3656 18.7413 18.7413 19.5916 19.5916 19.8134 19.8134 20.6443 20.6443 20.7310 20.7310 20.9319 20.9319 21.5408 21.5408 21.5510 21.5510 21.8879 21.8879 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 14.0210 ev ! total energy = -1956.76312074 Ry Harris-Foulkes estimate = -1956.76312074 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -719.82730098 Ry hartree contribution = 462.90551433 Ry xc contribution = -281.56994646 Ry ewald contribution = -1418.27123617 Ry smearing contrib. (-TS) = -0.00015145 Ry convergence has been achieved in 9 iterations Writing output data file SrPd3O4.save init_run : 4.01s CPU 4.25s WALL ( 1 calls) electrons : 143.31s CPU 148.91s WALL ( 1 calls) Called by init_run: wfcinit : 3.35s CPU 3.40s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 127.37s CPU 130.23s WALL ( 9 calls) sum_band : 13.57s CPU 14.84s WALL ( 9 calls) v_of_rho : 0.15s CPU 0.15s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.14s CPU 0.14s WALL ( 10 calls) newd : 2.25s CPU 3.69s WALL ( 10 calls) mix_rho : 0.09s CPU 0.09s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.22s WALL ( 209 calls) cegterg : 123.96s CPU 126.62s WALL ( 99 calls) Called by sum_band: sum_band:bec : 1.25s CPU 1.24s WALL ( 99 calls) addusdens : 1.46s CPU 2.64s WALL ( 9 calls) Called by *egterg: h_psi : 55.01s CPU 55.69s WALL ( 496 calls) s_psi : 14.13s CPU 14.07s WALL ( 496 calls) g_psi : 0.12s CPU 0.14s WALL ( 386 calls) cdiaghg : 40.83s CPU 41.53s WALL ( 485 calls) cegterg:over : 6.81s CPU 6.71s WALL ( 386 calls) cegterg:upda : 5.28s CPU 5.24s WALL ( 386 calls) cegterg:last : 2.04s CPU 2.03s WALL ( 99 calls) cdiaghg:chol : 2.75s CPU 2.82s WALL ( 485 calls) cdiaghg:inve : 2.16s CPU 2.16s WALL ( 485 calls) cdiaghg:para : 3.99s CPU 4.08s WALL ( 970 calls) Called by h_psi: h_psi:vloc : 41.30s CPU 41.76s WALL ( 496 calls) h_psi:vnl : 13.45s CPU 13.63s WALL ( 496 calls) add_vuspsi : 6.87s CPU 6.99s WALL ( 496 calls) General routines calbec : 8.88s CPU 8.97s WALL ( 595 calls) fft : 0.32s CPU 0.32s WALL ( 294 calls) ffts : 0.04s CPU 0.03s WALL ( 76 calls) fftw : 44.28s CPU 44.91s WALL ( 280980 calls) interpolate : 0.11s CPU 0.11s WALL ( 76 calls) Parallel routines fft_scatter : 15.28s CPU 15.60s WALL ( 281350 calls) PWSCF : 2m33.06s CPU 2m40.44s WALL This run was terminated on: 21: 1:20 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=