Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:31:26 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 52 14 3832 1084 162 Max 122 53 16 3835 1100 163 Sum 8717 3761 1057 275995 78663 11705 bravais-lattice index = 14 lattice parameter (alat) = 14.1692 a.u. unit-cell volume = 1284.8087 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 142.00 number of Kohn-Sham states= 170 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)= 14.169165 celldm(2)= 1.000000 celldm(3)= 0.451654 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 0.451654 ) 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 2.214085 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients 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 In 13.00 114.81800 In( 1.00) Sc 11.00 44.95590 Sc( 1.00) Pd 18.00 106.42000 Pd( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 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 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.3162979), wk = 0.0317460 k( 3) = ( 0.0000000 0.0000000 0.6325958), wk = 0.0317460 k( 4) = ( 0.0000000 0.0000000 0.9488937), wk = 0.0317460 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0634921 k( 6) = ( 0.0000000 0.3333333 0.3162979), wk = 0.1269841 k( 7) = ( 0.0000000 0.3333333 0.6325958), wk = 0.1269841 k( 8) = ( 0.0000000 0.3333333 0.9488937), wk = 0.1269841 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0634921 k( 10) = ( 0.3333333 0.3333333 0.3162979), wk = 0.1269841 k( 11) = ( 0.3333333 0.3333333 0.6325958), wk = 0.1269841 k( 12) = ( 0.3333333 0.3333333 0.9488937), wk = 0.1269841 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0317460 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0317460 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0317460 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0634921 k( 6) = ( 0.0000000 0.3333333 0.1428571), wk = 0.1269841 k( 7) = ( 0.0000000 0.3333333 0.2857143), wk = 0.1269841 k( 8) = ( 0.0000000 0.3333333 0.4285714), wk = 0.1269841 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0634921 k( 10) = ( 0.3333333 0.3333333 0.1428571), wk = 0.1269841 k( 11) = ( 0.3333333 0.3333333 0.2857143), wk = 0.1269841 k( 12) = ( 0.3333333 0.3333333 0.4285714), wk = 0.1269841 Dense grid: 275995 G-vectors FFT dimensions: ( 108, 108, 48) Smooth grid: 78663 G-vectors FFT dimensions: ( 72, 72, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.73 Mb ( 280, 170) NL pseudopotentials 0.73 Mb ( 140, 340) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.03 Mb ( 3833) G-vector shells 0.01 Mb ( 1826) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.91 Mb ( 280, 680) Each subspace H/S matrix 0.19 Mb ( 113, 113) Each matrix 1.76 Mb ( 340, 2, 170) Arrays for rho mixing 1.42 Mb ( 11664, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 141.98235, renormalised to 142.00000 Starting wfc are 196 randomized atomic wfcs total cpu time spent up to now is 14.1 secs per-process dynamical memory: 73.0 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 26.2 secs total energy = -1709.10919088 Ry Harris-Foulkes estimate = -1710.79770374 Ry estimated scf accuracy < 1.97785220 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-03, avg # of iterations = 5.5 total cpu time spent up to now is 47.7 secs total energy = -1703.03489643 Ry Harris-Foulkes estimate = -1714.37948221 Ry estimated scf accuracy < 61.52137424 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-03, avg # of iterations = 4.8 total cpu time spent up to now is 66.5 secs total energy = -1710.45036720 Ry Harris-Foulkes estimate = -1710.69811508 Ry estimated scf accuracy < 1.06491560 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.50E-04, avg # of iterations = 1.6 total cpu time spent up to now is 76.0 secs total energy = -1710.44972147 Ry Harris-Foulkes estimate = -1710.50359929 Ry estimated scf accuracy < 0.56518449 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-04, avg # of iterations = 4.0 total cpu time spent up to now is 87.2 secs total energy = -1710.39257555 Ry Harris-Foulkes estimate = -1710.47498847 Ry estimated scf accuracy < 0.32420981 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-04, avg # of iterations = 3.9 total cpu time spent up to now is 98.2 secs total energy = -1710.40983920 Ry Harris-Foulkes estimate = -1710.41720801 Ry estimated scf accuracy < 0.04485772 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-05, avg # of iterations = 6.4 total cpu time spent up to now is 116.5 secs total energy = -1710.42547733 Ry Harris-Foulkes estimate = -1710.42598777 Ry estimated scf accuracy < 0.00225357 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-06, avg # of iterations = 3.4 total cpu time spent up to now is 127.4 secs total energy = -1710.42533289 Ry Harris-Foulkes estimate = -1710.42563010 Ry estimated scf accuracy < 0.00086491 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-07, avg # of iterations = 3.7 total cpu time spent up to now is 139.7 secs total energy = -1710.42553169 Ry Harris-Foulkes estimate = -1710.42554060 Ry estimated scf accuracy < 0.00002576 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-08, avg # of iterations = 4.8 total cpu time spent up to now is 155.3 secs total energy = -1710.42553752 Ry Harris-Foulkes estimate = -1710.42554109 Ry estimated scf accuracy < 0.00001295 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-09, avg # of iterations = 1.1 total cpu time spent up to now is 164.1 secs total energy = -1710.42553833 Ry Harris-Foulkes estimate = -1710.42553862 Ry estimated scf accuracy < 0.00000112 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.92E-10, avg # of iterations = 4.9 total cpu time spent up to now is 177.9 secs total energy = -1710.42553890 Ry Harris-Foulkes estimate = -1710.42553895 Ry estimated scf accuracy < 0.00000018 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-10, avg # of iterations = 2.1 total cpu time spent up to now is 187.5 secs total energy = -1710.42553891 Ry Harris-Foulkes estimate = -1710.42553892 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-11, avg # of iterations = 4.6 total cpu time spent up to now is 202.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9795 PWs) bands (ev): -70.4736 -70.4736 -70.4735 -70.4735 -70.4584 -70.4584 -70.4584 -70.4584 -39.3089 -39.3089 -39.3080 -39.3080 -39.2733 -39.2733 -39.2718 -39.2718 -35.4457 -35.4457 -35.4434 -35.4434 -35.4299 -35.4299 -35.4287 -35.4287 -34.8851 -34.8851 -34.8629 -34.8629 -34.8249 -34.8249 -34.8190 -34.8190 -34.8045 -34.8045 -34.8032 -34.8032 -34.7675 -34.7675 -34.7500 -34.7500 -14.3921 -14.3921 -14.3873 -14.3873 -14.3871 -14.3871 -14.3650 -14.3650 -13.9265 -13.9265 -13.9204 -13.9204 -13.9184 -13.9184 -13.8873 -13.8873 -13.8189 -13.8189 -13.8166 -13.8166 -13.8163 -13.8163 -13.8069 -13.8069 -0.4011 -0.4011 -0.3964 -0.3964 -0.3386 -0.3386 -0.3314 -0.3314 0.4296 0.4296 0.4350 0.4350 0.4999 0.4999 0.5105 0.5105 0.5402 0.5402 0.5437 0.5437 6.3998 6.3998 7.7124 7.7124 9.4810 9.4810 9.6526 9.6526 9.6704 9.6704 9.7863 9.7863 9.9881 9.9881 10.0546 10.0546 10.0716 10.0716 10.1515 10.1515 10.4373 10.4373 10.7872 10.7872 10.8015 10.8015 10.9252 10.9252 10.9886 10.9886 11.0043 11.0043 11.0787 11.0787 11.1833 11.1833 11.2656 11.2656 11.2781 11.2781 11.5276 11.5276 11.6870 11.6870 11.7973 11.7973 11.8245 11.8245 12.2988 12.2988 12.8415 12.8415 13.3603 13.3603 13.3608 13.3608 13.8432 13.8432 15.0222 15.0222 15.5060 15.5060 15.6032 15.6032 15.6670 15.6670 15.6679 15.6679 15.8252 15.8252 16.0316 16.0316 16.0914 16.0914 16.4381 16.4381 16.4410 16.4410 16.8572 16.8572 16.9166 16.9166 16.9583 16.9583 17.3028 17.3028 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3163 ( 9859 PWs) bands (ev): -70.4734 -70.4734 -70.4733 -70.4733 -70.4583 -70.4583 -70.4583 -70.4583 -39.3095 -39.3095 -39.3088 -39.3088 -39.2740 -39.2740 -39.2728 -39.2728 -35.4401 -35.4401 -35.4382 -35.4382 -35.4298 -35.4298 -35.4270 -35.4270 -34.8857 -34.8857 -34.8677 -34.8677 -34.8238 -34.8238 -34.8231 -34.8231 -34.8057 -34.8057 -34.8042 -34.8042 -34.7673 -34.7673 -34.7531 -34.7531 -14.3951 -14.3951 -14.3925 -14.3925 -14.3910 -14.3910 -14.3710 -14.3710 -13.9222 -13.9222 -13.9192 -13.9192 -13.9159 -13.9159 -13.8868 -13.8868 -13.8401 -13.8401 -13.8379 -13.8379 -13.8351 -13.8351 -13.8291 -13.8291 -0.3863 -0.3863 -0.3828 -0.3828 -0.3401 -0.3401 -0.3339 -0.3339 0.4456 0.4456 0.4501 0.4501 0.5031 0.5031 0.5117 0.5117 0.5225 0.5225 0.5249 0.5249 6.6864 6.6864 7.9180 7.9180 9.6629 9.6629 9.7934 9.7934 9.8279 9.8279 9.9084 9.9084 9.9802 9.9802 10.2374 10.2374 10.2445 10.2445 10.3271 10.3271 10.4673 10.4673 10.6073 10.6073 10.8001 10.8001 10.8197 10.8197 10.8769 10.8769 11.0310 11.0310 11.1863 11.1863 11.2193 11.2193 11.3038 11.3038 11.4296 11.4296 11.4573 11.4573 11.6697 11.6697 11.7581 11.7581 11.8153 11.8153 12.3139 12.3139 12.8681 12.8681 13.3396 13.3396 13.3711 13.3711 14.1652 14.1652 15.2746 15.2746 15.5244 15.5244 15.7461 15.7461 15.7656 15.7656 15.8151 15.8151 15.8218 15.8218 15.9602 15.9602 16.0002 16.0002 16.0451 16.0451 16.4314 16.4314 16.4448 16.4448 16.7360 16.7360 16.7781 16.7781 17.2508 17.2510 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6326 ( 9832 PWs) bands (ev): -70.4731 -70.4731 -70.4730 -70.4730 -70.4579 -70.4579 -70.4579 -70.4579 -39.3109 -39.3109 -39.3105 -39.3105 -39.2755 -39.2755 -39.2751 -39.2751 -35.4334 -35.4334 -35.4270 -35.4270 -35.4253 -35.4253 -35.4203 -35.4203 -34.8871 -34.8871 -34.8787 -34.8787 -34.8320 -34.8320 -34.8214 -34.8214 -34.8079 -34.8079 -34.8067 -34.8067 -34.7669 -34.7669 -34.7600 -34.7600 -14.4066 -14.4066 -14.4041 -14.4041 -14.4014 -14.4014 -14.3872 -14.3872 -13.9174 -13.9174 -13.9135 -13.9135 -13.9125 -13.9125 -13.8964 -13.8964 -13.8841 -13.8841 -13.8820 -13.8820 -13.8718 -13.8718 -13.8640 -13.8640 -0.3655 -0.3655 -0.3622 -0.3622 -0.3453 -0.3453 -0.3386 -0.3386 0.4776 0.4776 0.4850 0.4850 0.4928 0.4928 0.4970 0.4970 0.5118 0.5118 0.5199 0.5199 7.5005 7.5005 8.5155 8.5155 9.8159 9.8159 9.9244 9.9244 9.9743 9.9743 10.0410 10.0410 10.0452 10.0452 10.2360 10.2360 10.4767 10.4767 10.4799 10.4799 10.6335 10.6335 10.7388 10.7388 10.8506 10.8506 10.9935 10.9935 11.0794 11.0794 11.1201 11.1201 11.2287 11.2287 11.2324 11.2324 11.5464 11.5464 11.5741 11.5741 11.6367 11.6367 11.7426 11.7426 11.8811 11.8811 11.9175 11.9175 12.3628 12.3628 12.9487 12.9487 13.5065 13.5065 13.5946 13.5946 14.2885 14.2885 14.7079 14.7079 15.0083 15.0083 15.5146 15.5146 15.5743 15.5743 15.6111 15.6111 15.6785 15.6785 15.7775 15.7775 16.0956 16.0956 16.1186 16.1186 16.3174 16.3174 16.5384 16.5384 16.5425 16.5425 16.6513 16.6513 16.8332 16.8332 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 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9489 ( 9860 PWs) bands (ev): -70.4727 -70.4727 -70.4727 -70.4727 -70.4576 -70.4576 -70.4576 -70.4576 -39.3120 -39.3120 -39.3119 -39.3119 -39.2769 -39.2769 -39.2768 -39.2768 -35.4355 -35.4355 -35.4162 -35.4162 -35.4155 -35.4155 -35.4149 -35.4149 -34.8883 -34.8883 -34.8879 -34.8879 -34.8390 -34.8390 -34.8198 -34.8198 -34.8095 -34.8095 -34.8089 -34.8089 -34.7665 -34.7665 -34.7656 -34.7656 -14.4201 -14.4201 -14.4142 -14.4142 -14.4125 -14.4125 -14.4034 -14.4034 -13.9259 -13.9259 -13.9251 -13.9251 -13.9208 -13.9208 -13.9186 -13.9186 -13.9055 -13.9055 -13.9023 -13.9023 -13.8878 -13.8878 -13.8675 -13.8675 -0.3608 -0.3608 -0.3544 -0.3544 -0.3513 -0.3513 -0.3422 -0.3422 0.4444 0.4444 0.4560 0.4560 0.5161 0.5161 0.5258 0.5258 0.5414 0.5414 0.5456 0.5456 8.5730 8.5730 9.3218 9.3218 9.6133 9.6133 9.8663 9.8663 10.0240 10.0240 10.0648 10.0648 10.1684 10.1684 10.3090 10.3090 10.4439 10.4439 10.4903 10.4903 10.5110 10.5110 10.6430 10.6430 10.8706 10.8706 10.9005 10.9005 11.0917 11.0917 11.2582 11.2582 11.2873 11.2873 11.3673 11.3673 11.6401 11.6401 11.8029 11.8029 11.8116 11.8116 12.4146 12.4146 12.7027 12.7027 12.7165 12.7165 12.7920 12.7920 12.8052 12.8052 13.4057 13.4057 13.4177 13.4177 13.9920 13.9920 14.0607 14.0607 14.5693 14.5693 14.7066 14.7066 14.7634 14.7634 14.7845 14.7845 15.7648 15.7648 16.0737 16.0737 16.1189 16.1189 16.1411 16.1411 16.6874 16.6874 16.7300 16.7300 16.7626 16.7626 16.8610 16.8610 17.1729 17.1729 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 9824 PWs) bands (ev): -70.4736 -70.4736 -70.4735 -70.4735 -70.4585 -70.4585 -70.4584 -70.4584 -39.3087 -39.3087 -39.3082 -39.3082 -39.2730 -39.2730 -39.2722 -39.2722 -35.4437 -35.4437 -35.4423 -35.4423 -35.4314 -35.4314 -35.4305 -35.4305 -34.8801 -34.8801 -34.8691 -34.8691 -34.8230 -34.8230 -34.8201 -34.8201 -34.8042 -34.8042 -34.8036 -34.8036 -34.7629 -34.7629 -34.7542 -34.7542 -14.3923 -14.3923 -14.3902 -14.3902 -14.3795 -14.3795 -14.3695 -14.3695 -13.9268 -13.9268 -13.9242 -13.9242 -13.9078 -13.9078 -13.8936 -13.8936 -13.8189 -13.8189 -13.8185 -13.8185 -13.8130 -13.8130 -13.8089 -13.8089 -0.3998 -0.3998 -0.3976 -0.3976 -0.3369 -0.3369 -0.3332 -0.3332 0.4310 0.4310 0.4336 0.4336 0.5026 0.5026 0.5081 0.5081 0.5407 0.5407 0.5424 0.5424 6.6948 6.6948 7.3719 7.3719 9.3181 9.3181 9.3354 9.3354 9.7544 9.7544 9.9209 9.9209 10.0756 10.0756 10.1025 10.1025 10.1953 10.1953 10.2359 10.2359 10.3736 10.3736 10.4980 10.4980 10.5858 10.5858 10.7268 10.7268 10.8541 10.8541 11.1155 11.1155 11.2194 11.2194 11.2371 11.2371 11.3666 11.3666 11.4566 11.4566 11.5737 11.5737 11.6733 11.6733 11.8024 11.8024 11.8156 11.8156 12.6051 12.6051 12.6407 12.6407 13.0819 13.0819 14.1204 14.1204 14.5034 14.5034 14.6139 14.6139 15.3019 15.3019 15.4085 15.4085 15.6574 15.6574 15.8031 15.8031 16.0685 16.0685 16.2623 16.2623 16.3045 16.3045 16.3123 16.3123 16.3844 16.3844 16.8185 16.8185 16.8305 16.8305 16.9429 16.9429 17.0262 17.0262 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3163 ( 9818 PWs) bands (ev): -70.4734 -70.4734 -70.4734 -70.4734 -70.4583 -70.4583 -70.4583 -70.4583 -39.3093 -39.3093 -39.3089 -39.3089 -39.2737 -39.2737 -39.2731 -39.2731 -35.4387 -35.4387 -35.4376 -35.4376 -35.4304 -35.4304 -35.4285 -35.4285 -34.8818 -34.8818 -34.8723 -34.8723 -34.8243 -34.8243 -34.8224 -34.8224 -34.8054 -34.8054 -34.8044 -34.8044 -34.7637 -34.7637 -34.7562 -34.7562 -14.3961 -14.3961 -14.3940 -14.3940 -14.3841 -14.3841 -14.3750 -14.3750 -13.9234 -13.9234 -13.9217 -13.9217 -13.9059 -13.9059 -13.8925 -13.8925 -13.8407 -13.8407 -13.8386 -13.8386 -13.8334 -13.8334 -13.8301 -13.8301 -0.3854 -0.3854 -0.3836 -0.3836 -0.3385 -0.3385 -0.3353 -0.3353 0.4468 0.4468 0.4490 0.4490 0.5057 0.5057 0.5101 0.5101 0.5225 0.5225 0.5240 0.5240 6.9641 6.9641 7.5963 7.5963 9.4892 9.4892 9.5254 9.5254 9.9115 9.9115 10.0487 10.0487 10.0854 10.0854 10.1680 10.1680 10.3308 10.3308 10.4062 10.4062 10.4455 10.4455 10.5599 10.5599 10.6602 10.6602 10.6934 10.6934 10.8291 10.8291 11.0022 11.0022 11.1556 11.1556 11.2411 11.2411 11.3307 11.3307 11.3828 11.3828 11.6299 11.6299 11.7142 11.7142 11.7863 11.7863 11.9068 11.9068 12.5417 12.5417 12.7082 12.7082 13.1145 13.1145 14.1195 14.1195 14.6148 14.6148 14.7665 14.7665 15.2147 15.2147 15.3161 15.3161 15.7874 15.7874 15.8414 15.8414 16.0214 16.0214 16.1479 16.1479 16.2482 16.2482 16.2632 16.2632 16.3357 16.3357 16.5402 16.5402 16.6272 16.6272 16.6731 16.6731 16.9516 16.9516 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.6326 ( 9844 PWs) bands (ev): -70.4730 -70.4730 -70.4730 -70.4730 -70.4579 -70.4579 -70.4579 -70.4579 -39.3108 -39.3108 -39.3106 -39.3106 -39.2754 -39.2754 -39.2752 -39.2752 -35.4320 -35.4320 -35.4291 -35.4291 -35.4243 -35.4243 -35.4207 -35.4207 -34.8858 -34.8858 -34.8801 -34.8801 -34.8299 -34.8299 -34.8240 -34.8240 -34.8077 -34.8077 -34.8066 -34.8066 -34.7656 -34.7656 -34.7609 -34.7609 -14.4075 -14.4075 -14.4051 -14.4051 -14.3966 -14.3966 -14.3900 -14.3900 -13.9180 -13.9180 -13.9168 -13.9168 -13.9045 -13.9045 -13.8974 -13.8974 -13.8857 -13.8857 -13.8825 -13.8825 -13.8712 -13.8712 -13.8658 -13.8658 -0.3648 -0.3648 -0.3631 -0.3631 -0.3436 -0.3436 -0.3401 -0.3401 0.4793 0.4793 0.4832 0.4832 0.4938 0.4938 0.4959 0.4959 0.5138 0.5138 0.5179 0.5179 7.7243 7.7243 8.2328 8.2328 9.7659 9.7659 9.7952 9.7952 9.9636 9.9636 10.0322 10.0322 10.1429 10.1429 10.2894 10.2894 10.4634 10.4634 10.5720 10.5720 10.6681 10.6681 10.6995 10.6995 10.8564 10.8564 10.8904 10.8904 10.9509 10.9509 11.0970 11.0970 11.2706 11.2706 11.3345 11.3345 11.3685 11.3685 11.5399 11.5399 11.6499 11.6499 11.7851 11.7851 12.0245 12.0245 12.1109 12.1109 12.4156 12.4156 12.6539 12.6539 13.6367 13.6367 13.9980 13.9980 14.3592 14.3592 14.4571 14.4571 14.9473 14.9473 15.1928 15.1928 15.4605 15.4605 15.5388 15.5388 15.7020 15.7020 15.8439 15.8439 16.2501 16.2501 16.3531 16.3531 16.4521 16.4521 16.4986 16.4986 16.6377 16.6377 16.7129 16.7129 16.8396 16.8396 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 0.6897 0.6897 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.9489 ( 9864 PWs) bands (ev): -70.4727 -70.4727 -70.4727 -70.4727 -70.4576 -70.4576 -70.4576 -70.4576 -39.3120 -39.3120 -39.3119 -39.3119 -39.2769 -39.2769 -39.2768 -39.2768 -35.4319 -35.4319 -35.4234 -35.4234 -35.4143 -35.4143 -35.4126 -35.4126 -34.8891 -34.8891 -34.8874 -34.8874 -34.8343 -34.8343 -34.8248 -34.8248 -34.8090 -34.8090 -34.8085 -34.8085 -34.7669 -34.7669 -34.7653 -34.7653 -14.4193 -14.4193 -14.4166 -14.4166 -14.4091 -14.4091 -14.4051 -14.4051 -13.9261 -13.9261 -13.9249 -13.9249 -13.9200 -13.9200 -13.9177 -13.9177 -13.9062 -13.9062 -13.9043 -13.9043 -13.8823 -13.8823 -13.8722 -13.8722 -0.3592 -0.3592 -0.3561 -0.3561 -0.3489 -0.3489 -0.3444 -0.3444 0.4474 0.4474 0.4532 0.4532 0.5185 0.5185 0.5234 0.5234 0.5425 0.5425 0.5446 0.5446 8.7125 8.7125 9.0653 9.0653 9.7067 9.7067 9.8883 9.8883 9.9246 9.9246 10.0181 10.0181 10.1817 10.1817 10.2847 10.2847 10.3333 10.3333 10.3812 10.3812 10.6134 10.6134 10.6645 10.6645 10.8300 10.8300 10.9771 10.9771 11.0502 11.0502 11.2357 11.2357 11.4302 11.4302 11.6367 11.6367 11.7673 11.7673 11.9710 11.9710 12.0068 12.0068 12.1646 12.1646 12.4848 12.4848 12.5485 12.5485 12.8668 12.8668 12.9548 12.9548 13.2176 13.2176 13.2649 13.2649 14.1004 14.1004 14.3210 14.3210 14.4042 14.4042 14.5353 14.5353 14.7113 14.7113 14.7673 14.7673 15.8639 15.8639 15.8933 15.8933 16.2649 16.2649 16.3630 16.3630 16.4888 16.4888 16.5481 16.5481 16.7809 16.7809 16.7988 16.7988 16.9731 16.9732 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 0.9736 0.9736 0.0751 0.0751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 9826 PWs) bands (ev): -70.4736 -70.4736 -70.4735 -70.4735 -70.4585 -70.4585 -70.4584 -70.4584 -39.3085 -39.3085 -39.3083 -39.3083 -39.2728 -39.2728 -39.2724 -39.2724 -35.4414 -35.4414 -35.4403 -35.4403 -35.4336 -35.4336 -35.4328 -35.4328 -34.8770 -34.8770 -34.8714 -34.8714 -34.8228 -34.8228 -34.8212 -34.8212 -34.8041 -34.8041 -34.8037 -34.8037 -34.7606 -34.7606 -34.7562 -34.7562 -14.3909 -14.3909 -14.3887 -14.3887 -14.3787 -14.3787 -14.3730 -14.3730 -13.9252 -13.9252 -13.9226 -13.9226 -13.9063 -13.9063 -13.8984 -13.8984 -13.8187 -13.8187 -13.8183 -13.8183 -13.8123 -13.8123 -13.8103 -13.8103 -0.3993 -0.3993 -0.3981 -0.3981 -0.3360 -0.3360 -0.3342 -0.3342 0.4316 0.4316 0.4330 0.4330 0.5040 0.5040 0.5066 0.5066 0.5410 0.5410 0.5419 0.5419 6.9457 6.9457 7.3474 7.3474 8.8822 8.8822 9.1023 9.1023 9.7817 9.7817 9.8486 9.8486 9.9398 9.9398 10.0463 10.0463 10.1994 10.1994 10.2352 10.2352 10.3296 10.3296 10.5793 10.5793 10.6192 10.6192 10.7258 10.7258 11.0479 11.0479 11.0569 11.0569 11.1979 11.1979 11.2576 11.2576 11.3369 11.3369 11.4059 11.4059 11.6069 11.6069 11.6775 11.6775 11.7944 11.7944 11.8031 11.8031 13.0344 13.0344 13.2311 13.2311 13.6617 13.6617 13.7799 13.7799 14.4200 14.4200 14.5483 14.5483 15.1477 15.1477 15.5100 15.5100 15.6450 15.6450 15.7766 15.7766 16.0891 16.0891 16.1487 16.1487 16.4030 16.4030 16.4894 16.4894 16.5112 16.5112 16.7964 16.7964 16.9037 16.9037 17.0089 17.0089 17.0290 17.0290 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 0.0249 0.0249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3163 ( 9817 PWs) bands (ev): -70.4734 -70.4734 -70.4734 -70.4734 -70.4583 -70.4583 -70.4583 -70.4583 -39.3092 -39.3092 -39.3090 -39.3090 -39.2736 -39.2736 -39.2733 -39.2733 -35.4372 -35.4372 -35.4368 -35.4368 -35.4312 -35.4312 -35.4300 -35.4300 -34.8794 -34.8794 -34.8744 -34.8744 -34.8242 -34.8242 -34.8229 -34.8229 -34.8052 -34.8052 -34.8046 -34.8046 -34.7618 -34.7618 -34.7579 -34.7579 -14.3950 -14.3950 -14.3930 -14.3930 -14.3831 -14.3831 -14.3780 -14.3780 -13.9222 -13.9222 -13.9199 -13.9199 -13.9045 -13.9045 -13.8969 -13.8969 -13.8405 -13.8405 -13.8391 -13.8391 -13.8326 -13.8326 -13.8307 -13.8307 -0.3849 -0.3849 -0.3841 -0.3841 -0.3377 -0.3377 -0.3361 -0.3361 0.4474 0.4474 0.4485 0.4485 0.5070 0.5070 0.5092 0.5092 0.5225 0.5225 0.5235 0.5235 7.1947 7.1947 7.5619 7.5619 9.1102 9.1102 9.2899 9.2899 9.9264 9.9264 9.9992 9.9992 10.0561 10.0561 10.1078 10.1078 10.3096 10.3096 10.3696 10.3696 10.4583 10.4583 10.5619 10.5619 10.7089 10.7089 10.7955 10.7955 10.9351 10.9351 11.0430 11.0430 11.0956 11.0956 11.1693 11.1693 11.3075 11.3075 11.4077 11.4077 11.6256 11.6256 11.7095 11.7095 11.7493 11.7493 11.7905 11.7905 13.0224 13.0224 13.1809 13.1809 13.6742 13.6742 13.8325 13.8325 14.4467 14.4467 14.5110 14.5110 15.1834 15.1834 15.4466 15.4466 15.6854 15.6854 15.7351 15.7351 16.0179 16.0179 16.1350 16.1350 16.2217 16.2217 16.4659 16.4659 16.4844 16.4844 16.6128 16.6128 16.6218 16.6218 16.7194 16.7194 16.9812 16.9812 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 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.6326 ( 9835 PWs) bands (ev): -70.4730 -70.4730 -70.4730 -70.4730 -70.4579 -70.4579 -70.4579 -70.4579 -39.3108 -39.3108 -39.3106 -39.3106 -39.2754 -39.2754 -39.2753 -39.2753 -35.4313 -35.4313 -35.4299 -35.4299 -35.4236 -35.4236 -35.4213 -35.4213 -34.8848 -34.8848 -34.8814 -34.8814 -34.8285 -34.8285 -34.8252 -34.8252 -34.8075 -34.8075 -34.8067 -34.8067 -34.7647 -34.7647 -34.7619 -34.7619 -14.4067 -14.4067 -14.4048 -14.4048 -14.3955 -14.3955 -14.3920 -14.3920 -13.9166 -13.9166 -13.9145 -13.9145 -13.9047 -13.9047 -13.8999 -13.8999 -13.8859 -13.8859 -13.8838 -13.8838 -13.8699 -13.8699 -13.8667 -13.8667 -0.3644 -0.3644 -0.3635 -0.3635 -0.3427 -0.3427 -0.3409 -0.3409 0.4803 0.4803 0.4823 0.4823 0.4943 0.4943 0.4953 0.4953 0.5150 0.5150 0.5170 0.5170 7.8947 7.8947 8.1737 8.1737 9.5269 9.5269 9.5981 9.5981 9.9959 9.9959 10.0728 10.0728 10.2353 10.2353 10.2761 10.2761 10.5117 10.5117 10.5803 10.5803 10.6985 10.6985 10.7928 10.7928 10.8477 10.8477 10.9062 10.9062 10.9930 10.9930 11.0881 11.0881 11.1760 11.1760 11.2738 11.2738 11.3381 11.3381 11.4735 11.4735 11.6424 11.6424 11.6704 11.6704 11.7695 11.7695 11.9052 11.9052 12.9979 12.9979 13.2086 13.2086 13.7722 13.7722 13.9550 13.9550 14.2558 14.2558 14.3010 14.3010 14.7625 14.7625 14.9988 14.9988 15.3898 15.3898 15.5063 15.5063 15.9468 15.9468 16.0478 16.0478 16.2129 16.2129 16.4379 16.4379 16.4928 16.4928 16.5759 16.5760 16.6046 16.6046 16.8134 16.8135 16.8430 16.8431 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 0.9998 0.9998 0.9938 0.9938 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.9489 ( 9828 PWs) bands (ev): -70.4727 -70.4727 -70.4727 -70.4727 -70.4576 -70.4576 -70.4576 -70.4576 -39.3120 -39.3120 -39.3119 -39.3119 -39.2769 -39.2769 -39.2768 -39.2768 -35.4292 -35.4292 -35.4244 -35.4244 -35.4153 -35.4153 -35.4134 -35.4134 -34.8888 -34.8888 -34.8876 -34.8876 -34.8317 -34.8317 -34.8269 -34.8269 -34.8092 -34.8092 -34.8087 -34.8087 -34.7667 -34.7667 -34.7656 -34.7656 -14.4184 -14.4184 -14.4168 -14.4168 -14.4083 -14.4083 -14.4062 -14.4062 -13.9247 -13.9247 -13.9237 -13.9237 -13.9198 -13.9198 -13.9182 -13.9182 -13.9068 -13.9068 -13.9058 -13.9058 -13.8799 -13.8799 -13.8748 -13.8748 -0.3586 -0.3586 -0.3570 -0.3570 -0.3474 -0.3474 -0.3452 -0.3452 0.4489 0.4489 0.4519 0.4519 0.5195 0.5195 0.5220 0.5220 0.5434 0.5434 0.5445 0.5445 8.7992 8.7992 8.9783 8.9783 9.7268 9.7268 9.7753 9.7753 9.9060 9.9060 9.9400 9.9400 10.1771 10.1771 10.2078 10.2078 10.3965 10.3965 10.4648 10.4648 10.7015 10.7015 10.7300 10.7300 10.8496 10.8496 10.9800 10.9800 11.1702 11.1702 11.2251 11.2251 11.3376 11.3376 11.5489 11.5489 11.7543 11.7543 11.8215 11.8215 12.0249 12.0249 12.2364 12.2364 12.4008 12.4008 12.4424 12.4424 13.0365 13.0365 13.2014 13.2014 13.3229 13.3229 13.6438 13.6438 13.9481 13.9481 13.9949 13.9949 14.4650 14.4650 14.5351 14.5351 14.6165 14.6165 14.7008 14.7008 15.6003 15.6003 15.7717 15.7717 16.1002 16.1002 16.2900 16.2900 16.4478 16.4478 16.5173 16.5173 16.6135 16.6135 16.6948 16.6948 17.0689 17.0689 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 14.3700 ev ! total energy = -1710.42553892 Ry Harris-Foulkes estimate = -1710.42553892 Ry estimated scf accuracy < 2.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -675.72329929 Ry hartree contribution = 411.93293042 Ry xc contribution = -286.05020421 Ry ewald contribution = -1160.58467259 Ry smearing contrib. (-TS) = -0.00029325 Ry convergence has been achieved in 14 iterations Writing output data file Sc2InPd2.save init_run : 4.36s CPU 7.09s WALL ( 1 calls) electrons : 183.81s CPU 187.98s WALL ( 1 calls) Called by init_run: wfcinit : 3.57s CPU 3.64s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 158.81s CPU 160.16s WALL ( 14 calls) sum_band : 21.64s CPU 23.05s WALL ( 14 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 15 calls) v_h : 0.01s CPU 0.02s WALL ( 15 calls) v_xc : 0.17s CPU 0.16s WALL ( 15 calls) newd : 3.04s CPU 4.50s WALL ( 15 calls) mix_rho : 0.12s CPU 0.12s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.16s WALL ( 348 calls) cegterg : 155.53s CPU 156.81s WALL ( 168 calls) Called by sum_band: sum_band:bec : 2.11s CPU 2.16s WALL ( 168 calls) addusdens : 1.58s CPU 2.82s WALL ( 14 calls) Called by *egterg: h_psi : 89.03s CPU 90.25s WALL ( 830 calls) s_psi : 8.02s CPU 8.08s WALL ( 830 calls) g_psi : 0.07s CPU 0.08s WALL ( 650 calls) cdiaghg : 47.89s CPU 48.09s WALL ( 818 calls) cegterg:over : 5.80s CPU 5.72s WALL ( 650 calls) cegterg:upda : 3.41s CPU 3.42s WALL ( 650 calls) cegterg:last : 1.38s CPU 1.37s WALL ( 168 calls) cdiaghg:chol : 2.07s CPU 2.10s WALL ( 818 calls) cdiaghg:inve : 1.66s CPU 1.72s WALL ( 818 calls) cdiaghg:para : 3.64s CPU 3.62s WALL ( 1636 calls) Called by h_psi: h_psi:vloc : 76.65s CPU 77.73s WALL ( 830 calls) h_psi:vnl : 12.21s CPU 12.35s WALL ( 830 calls) add_vuspsi : 6.47s CPU 6.54s WALL ( 830 calls) General routines calbec : 7.90s CPU 7.94s WALL ( 998 calls) fft : 0.59s CPU 0.61s WALL ( 449 calls) ffts : 0.08s CPU 0.08s WALL ( 116 calls) fftw : 87.50s CPU 88.87s WALL ( 362280 calls) interpolate : 0.24s CPU 0.24s WALL ( 116 calls) Parallel routines fft_scatter : 59.93s CPU 60.54s WALL ( 362845 calls) PWSCF : 3m16.46s CPU 3m28.99s WALL This run was terminated on: 5:34:55 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=