Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12: 8:17 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 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 130 76 21 4804 2148 314 Max 132 77 23 4807 2169 316 Sum 9425 5513 1533 345983 155379 22675 bravais-lattice index = 14 lattice parameter (alat) = 14.7346 a.u. unit-cell volume = 1609.7916 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 154.00 number of Kohn-Sham states= 184 kinetic-energy cutoff = 80.0000 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)= 14.734571 celldm(2)= 1.000000 celldm(3)= 0.503219 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 0.503219 ) 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 1.987206 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for 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. # 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 Cr 14.00 51.99610 Cr( 1.00) In 13.00 114.81800 In( 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 = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3312010), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.6624020), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.9936030), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.3312010), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.6624020), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -0.9936030), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3312010), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.6624020), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -0.9936030), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.1666667), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.1666667), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0740741 Dense grid: 345983 G-vectors FFT dimensions: ( 120, 120, 60) Smooth grid: 155379 G-vectors FFT dimensions: ( 90, 90, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.55 Mb ( 552, 184) NL pseudopotentials 1.43 Mb ( 276, 340) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 4805) G-vector shells 0.02 Mb ( 2363) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.20 Mb ( 552, 736) Each subspace H/S matrix 0.23 Mb ( 122, 122) Each matrix 1.91 Mb ( 340, 2, 184) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 153.98694, renormalised to 154.00000 Starting wfc are 196 randomized atomic wfcs total cpu time spent up to now is 7.7 secs per-process dynamical memory: 86.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 23.7 secs total energy = -1985.10281226 Ry Harris-Foulkes estimate = -2005.82159309 Ry estimated scf accuracy < 24.09469747 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 total cpu time spent up to now is 45.7 secs total energy = -1984.56687628 Ry Harris-Foulkes estimate = -2073.37109556 Ry estimated scf accuracy < 348.60929156 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 total cpu time spent up to now is 70.5 secs total energy = -2001.77037525 Ry Harris-Foulkes estimate = -2004.35471727 Ry estimated scf accuracy < 12.66669544 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.23E-03, avg # of iterations = 1.3 total cpu time spent up to now is 81.9 secs total energy = -2002.41592731 Ry Harris-Foulkes estimate = -2002.57117176 Ry estimated scf accuracy < 1.35302652 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.79E-04, avg # of iterations = 2.2 total cpu time spent up to now is 94.0 secs total energy = -2002.43688351 Ry Harris-Foulkes estimate = -2002.47845313 Ry estimated scf accuracy < 0.32232195 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-04, avg # of iterations = 2.7 total cpu time spent up to now is 106.6 secs total energy = -2002.44585489 Ry Harris-Foulkes estimate = -2002.46341697 Ry estimated scf accuracy < 0.20369750 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-04, avg # of iterations = 1.1 total cpu time spent up to now is 117.9 secs total energy = -2002.43215767 Ry Harris-Foulkes estimate = -2002.45234337 Ry estimated scf accuracy < 0.14954047 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.71E-05, avg # of iterations = 2.8 total cpu time spent up to now is 130.4 secs total energy = -2002.44301644 Ry Harris-Foulkes estimate = -2002.44323870 Ry estimated scf accuracy < 0.00123220 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.00E-07, avg # of iterations = 5.3 total cpu time spent up to now is 150.6 secs total energy = -2002.44301726 Ry Harris-Foulkes estimate = -2002.44443805 Ry estimated scf accuracy < 0.01262777 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.00E-07, avg # of iterations = 2.9 total cpu time spent up to now is 164.0 secs total energy = -2002.44346053 Ry Harris-Foulkes estimate = -2002.44357096 Ry estimated scf accuracy < 0.00035979 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-07, avg # of iterations = 3.2 total cpu time spent up to now is 177.5 secs total energy = -2002.44350475 Ry Harris-Foulkes estimate = -2002.44359603 Ry estimated scf accuracy < 0.00076003 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-07, avg # of iterations = 2.2 total cpu time spent up to now is 189.7 secs total energy = -2002.44354408 Ry Harris-Foulkes estimate = -2002.44354529 Ry estimated scf accuracy < 0.00000578 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-09, avg # of iterations = 3.8 total cpu time spent up to now is 205.0 secs total energy = -2002.44354543 Ry Harris-Foulkes estimate = -2002.44354543 Ry estimated scf accuracy < 0.00000005 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-11, avg # of iterations = 3.3 total cpu time spent up to now is 219.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19509 PWs) bands (ev): -74.2749 -74.2749 -74.2748 -74.2748 -74.2685 -74.2685 -74.2685 -74.2685 -61.6495 -61.6495 -61.6480 -61.6480 -61.6480 -61.6480 -61.6469 -61.6469 -43.0833 -43.0833 -43.0833 -43.0833 -43.0651 -43.0651 -43.0650 -43.0650 -38.6458 -38.6458 -38.6457 -38.6457 -38.5926 -38.5926 -38.5922 -38.5922 -38.5772 -38.5772 -38.5771 -38.5771 -38.5713 -38.5713 -38.5711 -38.5711 -33.6927 -33.6927 -33.6927 -33.6927 -33.6923 -33.6923 -33.6912 -33.6912 -32.7448 -32.7448 -32.7431 -32.7431 -32.7431 -32.7431 -32.7425 -32.7425 -32.6764 -32.6764 -32.6761 -32.6761 -32.6753 -32.6753 -32.6749 -32.6749 -4.9390 -4.9390 -4.9374 -4.9374 -4.8878 -4.8878 -4.8856 -4.8856 -4.0937 -4.0937 -4.0913 -4.0913 -4.0461 -4.0461 -4.0444 -4.0444 -4.0242 -4.0242 -4.0210 -4.0210 3.1861 3.1861 4.3636 4.3636 6.2072 6.2072 6.2086 6.2086 6.3840 6.3840 6.7003 6.7003 6.7192 6.7192 6.8050 6.8050 6.8340 6.8340 6.9937 6.9937 7.0755 7.0755 7.1525 7.1525 7.2957 7.2957 7.3391 7.3391 7.3913 7.3913 7.4058 7.4058 7.4904 7.4904 7.5939 7.5939 7.6112 7.6112 7.6139 7.6139 7.8366 7.8366 7.8838 7.8838 7.8873 7.8873 8.0252 8.0252 8.4273 8.4273 8.8196 8.8196 9.1921 9.1921 9.2434 9.2434 9.2498 9.2498 9.3511 9.3511 9.3835 9.3835 9.6068 9.6068 9.6951 9.6951 9.7008 9.7008 9.7745 9.7745 9.7818 9.7818 9.8086 9.8086 9.8913 9.8913 9.9012 9.9012 9.9599 9.9599 10.0033 10.0033 10.0276 10.0276 10.1663 10.1663 10.2144 10.2144 10.3989 10.3989 10.5120 10.5120 10.6313 10.6313 10.6364 10.6364 10.9642 10.9642 13.1017 13.1017 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 0.9865 0.9865 0.9795 0.9795 0.1753 0.1753 0.1105 0.1105 0.0171 0.0171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3312 ( 19457 PWs) bands (ev): -74.2748 -74.2748 -74.2748 -74.2748 -74.2685 -74.2685 -74.2685 -74.2685 -61.6479 -61.6479 -61.6472 -61.6472 -61.6466 -61.6466 -61.6466 -61.6466 -43.0834 -43.0834 -43.0834 -43.0834 -43.0652 -43.0652 -43.0651 -43.0651 -38.6457 -38.6457 -38.6457 -38.6457 -38.5926 -38.5926 -38.5921 -38.5921 -38.5776 -38.5776 -38.5775 -38.5775 -38.5716 -38.5716 -38.5714 -38.5714 -33.6927 -33.6927 -33.6926 -33.6926 -33.6924 -33.6924 -33.6915 -33.6915 -32.7447 -32.7447 -32.7434 -32.7434 -32.7432 -32.7432 -32.7426 -32.7426 -32.6763 -32.6763 -32.6761 -32.6761 -32.6754 -32.6754 -32.6749 -32.6749 -4.9350 -4.9350 -4.9336 -4.9336 -4.8886 -4.8886 -4.8863 -4.8863 -4.0858 -4.0858 -4.0835 -4.0835 -4.0517 -4.0517 -4.0498 -4.0498 -4.0235 -4.0235 -4.0205 -4.0205 3.4443 3.4443 4.5561 4.5561 6.3608 6.3608 6.3756 6.3756 6.5147 6.5147 6.7091 6.7091 6.7866 6.7866 6.8056 6.8056 6.8751 6.8751 6.9963 6.9963 7.0993 7.0993 7.2244 7.2244 7.2601 7.2601 7.3820 7.3820 7.3939 7.3939 7.4923 7.4923 7.5517 7.5517 7.6449 7.6449 7.6919 7.6919 7.7183 7.7183 7.7813 7.7813 7.8551 7.8551 7.8826 7.8826 8.0261 8.0261 8.4434 8.4434 8.8050 8.8050 9.0395 9.0395 9.0745 9.0745 9.3137 9.3137 9.4954 9.4954 9.5377 9.5377 9.6406 9.6406 9.6735 9.6735 9.7155 9.7155 9.7224 9.7224 9.7620 9.7620 9.8077 9.8077 9.8333 9.8333 9.8826 9.8826 9.9281 9.9281 9.9429 9.9429 10.0133 10.0133 10.1546 10.1546 10.2831 10.2831 10.2913 10.2913 10.5765 10.5765 10.8680 10.8680 10.8881 10.8881 11.1473 11.1473 11.7521 11.7521 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 0.9998 0.9998 0.9972 0.9972 0.9422 0.9422 0.9074 0.9074 0.3477 0.3477 0.0182 0.0182 0.0028 0.0028 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6624 ( 19401 PWs) bands (ev): -74.2748 -74.2748 -74.2748 -74.2748 -74.2685 -74.2685 -74.2685 -74.2685 -61.6466 -61.6466 -61.6465 -61.6465 -61.6452 -61.6452 -61.6452 -61.6452 -43.0836 -43.0836 -43.0836 -43.0836 -43.0655 -43.0655 -43.0653 -43.0653 -38.6459 -38.6459 -38.6457 -38.6457 -38.5926 -38.5926 -38.5920 -38.5920 -38.5786 -38.5786 -38.5783 -38.5783 -38.5723 -38.5723 -38.5721 -38.5721 -33.6927 -33.6927 -33.6927 -33.6927 -33.6926 -33.6926 -33.6919 -33.6919 -32.7449 -32.7449 -32.7439 -32.7439 -32.7438 -32.7438 -32.7429 -32.7429 -32.6766 -32.6766 -32.6764 -32.6764 -32.6756 -32.6756 -32.6750 -32.6750 -4.9282 -4.9282 -4.9271 -4.9271 -4.8904 -4.8904 -4.8877 -4.8877 -4.0688 -4.0688 -4.0667 -4.0667 -4.0633 -4.0633 -4.0605 -4.0605 -4.0220 -4.0220 -4.0191 -4.0191 4.1450 4.1450 5.0575 5.0575 6.5303 6.5303 6.6290 6.6290 6.6676 6.6676 6.7171 6.7171 6.7234 6.7234 6.9036 6.9036 6.9581 6.9581 6.9726 6.9726 7.1243 7.1243 7.1416 7.1416 7.4061 7.4061 7.4204 7.4204 7.5955 7.5955 7.6245 7.6245 7.6568 7.6568 7.6778 7.6778 7.8895 7.8895 7.9220 7.9220 7.9329 7.9329 7.9886 7.9886 8.0849 8.0849 8.0890 8.0890 8.4863 8.4863 8.7626 8.7626 8.8197 8.8197 9.0043 9.0043 9.0088 9.0088 9.4205 9.4205 9.5860 9.5860 9.6386 9.6386 9.6426 9.6426 9.6879 9.6879 9.7138 9.7138 9.7797 9.7797 9.8003 9.8003 9.8121 9.8121 9.9070 9.9070 9.9396 9.9396 9.9440 9.9440 10.0108 10.0108 10.0821 10.0821 10.2381 10.2381 10.2807 10.2807 10.2965 10.2965 11.2673 11.2673 11.3549 11.3549 11.4424 11.4424 11.4801 11.4801 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 0.9998 0.9998 0.9997 0.9997 0.9920 0.9920 0.9487 0.9487 0.1270 0.1270 0.0311 0.0311 0.0132 0.0132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.9936 ( 19342 PWs) bands (ev): -74.2748 -74.2748 -74.2748 -74.2748 -74.2685 -74.2685 -74.2685 -74.2685 -61.6458 -61.6458 -61.6453 -61.6453 -61.6439 -61.6439 -61.6439 -61.6439 -43.0837 -43.0837 -43.0836 -43.0836 -43.0656 -43.0656 -43.0653 -43.0653 -38.6460 -38.6460 -38.6456 -38.6456 -38.5926 -38.5926 -38.5918 -38.5918 -38.5792 -38.5792 -38.5786 -38.5786 -38.5726 -38.5726 -38.5724 -38.5724 -33.6928 -33.6928 -33.6927 -33.6927 -33.6926 -33.6926 -33.6920 -33.6920 -32.7448 -32.7448 -32.7441 -32.7441 -32.7439 -32.7439 -32.7431 -32.7431 -32.6766 -32.6766 -32.6764 -32.6764 -32.6756 -32.6756 -32.6750 -32.6750 -4.9254 -4.9254 -4.9243 -4.9243 -4.8914 -4.8914 -4.8884 -4.8884 -4.0691 -4.0691 -4.0658 -4.0658 -4.0598 -4.0598 -4.0577 -4.0577 -4.0213 -4.0213 -4.0182 -4.0182 4.7300 4.7300 5.4306 5.4306 6.4490 6.4490 6.6855 6.6855 6.6963 6.6963 6.7218 6.7218 6.7945 6.7945 6.8643 6.8643 6.9164 6.9164 6.9427 6.9427 7.0304 7.0304 7.0537 7.0537 7.3330 7.3330 7.3960 7.3960 7.5907 7.5907 7.6241 7.6241 7.6551 7.6551 7.7650 7.7650 7.9307 7.9307 7.9894 7.9894 8.0116 8.0116 8.2949 8.2949 8.2965 8.2965 8.4777 8.4777 8.4822 8.4822 8.5354 8.5354 9.0170 9.0170 9.1077 9.1077 9.1793 9.1793 9.2302 9.2302 9.2316 9.2316 9.5632 9.5632 9.5993 9.5993 9.6474 9.6474 9.7480 9.7480 9.7565 9.7565 9.8021 9.8021 9.8852 9.8852 10.0091 10.0091 10.0170 10.0170 10.0436 10.0436 10.0785 10.0785 10.0880 10.0880 10.1573 10.1573 10.3486 10.3486 10.6566 10.6566 10.7565 10.7565 11.0447 11.0447 11.4079 11.4079 11.4227 11.4227 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 0.9996 0.9996 0.5981 0.5981 0.4440 0.4440 0.0273 0.0273 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 k = 0.0000 0.3333-0.0000 ( 19460 PWs) bands (ev): -74.2748 -74.2748 -74.2748 -74.2748 -74.2685 -74.2685 -74.2685 -74.2685 -61.6477 -61.6477 -61.6472 -61.6472 -61.6471 -61.6471 -61.6466 -61.6466 -43.0833 -43.0833 -43.0832 -43.0832 -43.0651 -43.0651 -43.0650 -43.0650 -38.6457 -38.6457 -38.6457 -38.6457 -38.5925 -38.5925 -38.5923 -38.5923 -38.5771 -38.5771 -38.5771 -38.5771 -38.5712 -38.5712 -38.5711 -38.5711 -33.6926 -33.6926 -33.6924 -33.6924 -33.6919 -33.6919 -33.6915 -33.6915 -32.7442 -32.7442 -32.7436 -32.7436 -32.7426 -32.7426 -32.7424 -32.7424 -32.6760 -32.6760 -32.6759 -32.6759 -32.6752 -32.6752 -32.6749 -32.6749 -4.9385 -4.9385 -4.9377 -4.9377 -4.8872 -4.8872 -4.8862 -4.8862 -4.0931 -4.0931 -4.0919 -4.0919 -4.0456 -4.0456 -4.0448 -4.0448 -4.0235 -4.0235 -4.0219 -4.0219 3.4364 3.4364 4.0328 4.0328 5.9716 5.9716 6.0808 6.0808 6.5749 6.5749 6.6300 6.6300 6.8127 6.8127 6.8619 6.8619 6.8858 6.8858 6.9668 6.9668 7.0301 7.0301 7.0839 7.0839 7.1376 7.1376 7.2445 7.2445 7.3643 7.3643 7.5212 7.5212 7.5301 7.5301 7.5371 7.5371 7.6763 7.6763 7.7667 7.7667 7.8352 7.8352 7.8775 7.8775 7.9345 7.9345 8.0331 8.0331 8.6733 8.6733 8.7340 8.7340 9.0007 9.0007 9.3473 9.3473 9.4122 9.4122 9.4595 9.4595 9.5143 9.5143 9.6132 9.6132 9.6266 9.6266 9.6496 9.6496 9.7049 9.7049 9.7897 9.7897 9.8409 9.8409 9.8887 9.8887 9.9073 9.9073 9.9328 9.9328 9.9942 9.9942 10.0069 10.0069 10.1335 10.1335 10.2026 10.2026 10.2630 10.2630 10.3623 10.3623 10.4108 10.4108 11.6156 11.6156 12.4271 12.4271 12.4695 12.4695 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 0.9999 0.9999 0.9995 0.9995 0.9726 0.9726 0.0651 0.0651 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3312 ( 19450 PWs) bands (ev): -74.2748 -74.2748 -74.2748 -74.2748 -74.2685 -74.2685 -74.2685 -74.2685 -61.6477 -61.6477 -61.6471 -61.6471 -61.6465 -61.6465 -61.6463 -61.6463 -43.0834 -43.0834 -43.0834 -43.0834 -43.0652 -43.0652 -43.0651 -43.0651 -38.6458 -38.6458 -38.6457 -38.6457 -38.5925 -38.5925 -38.5922 -38.5922 -38.5776 -38.5776 -38.5775 -38.5775 -38.5716 -38.5716 -38.5715 -38.5715 -33.6928 -33.6928 -33.6926 -33.6926 -33.6920 -33.6920 -33.6916 -33.6916 -32.7445 -32.7445 -32.7438 -32.7438 -32.7429 -32.7429 -32.7426 -32.7426 -32.6762 -32.6762 -32.6760 -32.6760 -32.6754 -32.6754 -32.6750 -32.6750 -4.9346 -4.9346 -4.9340 -4.9340 -4.8880 -4.8880 -4.8869 -4.8869 -4.0852 -4.0852 -4.0840 -4.0840 -4.0512 -4.0512 -4.0502 -4.0502 -4.0228 -4.0228 -4.0213 -4.0213 3.6848 3.6848 4.2487 4.2487 6.1590 6.1590 6.2258 6.2258 6.6514 6.6514 6.6880 6.6880 6.7900 6.7900 6.8870 6.8870 6.9668 6.9668 6.9866 6.9866 7.0911 7.0911 7.1333 7.1333 7.2003 7.2003 7.3473 7.3473 7.3995 7.3995 7.4304 7.4304 7.5409 7.5409 7.5838 7.5838 7.6918 7.6918 7.7598 7.7598 7.8293 7.8293 7.8726 7.8726 8.0452 8.0452 8.0930 8.0930 8.6271 8.6271 8.7125 8.7125 8.9626 8.9626 9.3056 9.3056 9.3678 9.3678 9.4090 9.4090 9.5264 9.5264 9.5487 9.5487 9.6384 9.6384 9.6957 9.6957 9.7256 9.7256 9.7820 9.7820 9.8066 9.8066 9.8803 9.8803 9.8884 9.8884 9.9395 9.9395 9.9648 9.9648 10.0498 10.0498 10.0889 10.0889 10.1110 10.1110 10.2648 10.2648 10.2966 10.2966 10.7416 10.7416 11.7309 11.7309 12.3261 12.3261 12.6384 12.6384 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 0.9998 0.9998 0.9858 0.9858 0.8856 0.8856 0.1090 0.1090 0.0197 0.0197 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 k = 0.0000 0.3333 0.6624 ( 19443 PWs) bands (ev): -74.2748 -74.2748 -74.2748 -74.2748 -74.2685 -74.2685 -74.2685 -74.2685 -61.6475 -61.6475 -61.6468 -61.6468 -61.6465 -61.6465 -61.6460 -61.6460 -43.0836 -43.0836 -43.0836 -43.0836 -43.0655 -43.0655 -43.0654 -43.0654 -38.6459 -38.6459 -38.6458 -38.6458 -38.5925 -38.5925 -38.5922 -38.5922 -38.5786 -38.5786 -38.5784 -38.5784 -38.5723 -38.5723 -38.5722 -38.5722 -33.6930 -33.6930 -33.6928 -33.6928 -33.6926 -33.6926 -33.6921 -33.6921 -32.7448 -32.7448 -32.7444 -32.7444 -32.7437 -32.7437 -32.7432 -32.7432 -32.6766 -32.6766 -32.6765 -32.6765 -32.6756 -32.6756 -32.6754 -32.6754 -4.9279 -4.9279 -4.9274 -4.9274 -4.8897 -4.8897 -4.8884 -4.8884 -4.0682 -4.0682 -4.0672 -4.0672 -4.0626 -4.0626 -4.0611 -4.0611 -4.0213 -4.0213 -4.0199 -4.0199 4.3534 4.3534 4.8169 4.8169 6.4869 6.4869 6.5001 6.5001 6.6139 6.6139 6.6773 6.6773 6.8023 6.8023 6.9064 6.9064 6.9564 6.9564 7.0296 7.0296 7.1569 7.1569 7.2033 7.2033 7.3426 7.3426 7.3721 7.3721 7.4256 7.4256 7.5469 7.5469 7.7042 7.7042 7.7445 7.7445 7.8286 7.8286 7.9426 7.9426 7.9839 7.9839 8.0667 8.0667 8.2027 8.2027 8.2770 8.2770 8.4637 8.4637 8.5525 8.5525 8.8931 8.8931 9.0697 9.0697 9.1868 9.1868 9.3858 9.3858 9.4479 9.4479 9.5492 9.5492 9.5724 9.5724 9.6024 9.6024 9.6597 9.6597 9.7840 9.7840 9.8622 9.8622 9.8927 9.8927 9.9215 9.9215 9.9484 9.9484 9.9865 9.9865 10.0137 10.0137 10.1620 10.1620 10.2063 10.2063 10.2291 10.2291 10.2777 10.2777 10.7634 10.7634 11.0144 11.0144 11.2791 11.2791 12.7036 12.7036 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 0.9990 0.9990 0.0955 0.0955 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.9936 ( 19422 PWs) bands (ev): -74.2748 -74.2748 -74.2748 -74.2748 -74.2685 -74.2685 -74.2685 -74.2685 -61.6469 -61.6469 -61.6468 -61.6468 -61.6457 -61.6457 -61.6454 -61.6454 -43.0837 -43.0837 -43.0837 -43.0837 -43.0656 -43.0656 -43.0655 -43.0655 -38.6459 -38.6459 -38.6458 -38.6458 -38.5925 -38.5925 -38.5921 -38.5921 -38.5791 -38.5791 -38.5788 -38.5788 -38.5726 -38.5726 -38.5725 -38.5725 -33.6932 -33.6932 -33.6931 -33.6931 -33.6926 -33.6926 -33.6922 -33.6922 -32.7450 -32.7450 -32.7447 -32.7447 -32.7439 -32.7439 -32.7435 -32.7435 -32.6767 -32.6767 -32.6766 -32.6766 -32.6757 -32.6757 -32.6757 -32.6757 -4.9251 -4.9251 -4.9245 -4.9245 -4.8906 -4.8906 -4.8892 -4.8892 -4.0683 -4.0683 -4.0666 -4.0666 -4.0592 -4.0592 -4.0582 -4.0582 -4.0206 -4.0206 -4.0190 -4.0190 4.9021 4.9021 5.2571 5.2571 6.5070 6.5070 6.5966 6.5966 6.6326 6.6326 6.6636 6.6636 6.7419 6.7419 6.7690 6.7690 6.8473 6.8473 6.9618 6.9618 7.1807 7.1807 7.2650 7.2650 7.3244 7.3244 7.3448 7.3448 7.3964 7.3964 7.5780 7.5780 7.7600 7.7600 7.9247 7.9247 8.0152 8.0152 8.1426 8.1426 8.1810 8.1810 8.2637 8.2637 8.3738 8.3738 8.4042 8.4042 8.4576 8.4576 8.5766 8.5766 8.7139 8.7139 8.9860 8.9860 9.1284 9.1284 9.1955 9.1955 9.2295 9.2295 9.3338 9.3338 9.4536 9.4536 9.6322 9.6322 9.7575 9.7575 9.7859 9.7859 9.9159 9.9159 9.9403 9.9403 9.9516 9.9516 9.9772 9.9772 10.0197 10.0197 10.0412 10.0412 10.1334 10.1334 10.1813 10.1813 10.3271 10.3271 10.5232 10.5232 10.6856 10.6856 11.0101 11.0101 11.1123 11.1123 11.4771 11.4771 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 0.9999 0.9999 0.4254 0.4254 0.0842 0.0842 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 19470 PWs) bands (ev): -74.2748 -74.2748 -74.2748 -74.2748 -74.2685 -74.2685 -74.2685 -74.2685 -61.6485 -61.6485 -61.6471 -61.6471 -61.6469 -61.6469 -61.6467 -61.6467 -43.0833 -43.0833 -43.0833 -43.0833 -43.0650 -43.0650 -43.0650 -43.0650 -38.6457 -38.6457 -38.6457 -38.6457 -38.5925 -38.5925 -38.5924 -38.5924 -38.5771 -38.5771 -38.5771 -38.5771 -38.5712 -38.5712 -38.5712 -38.5712 -33.6926 -33.6926 -33.6924 -33.6924 -33.6919 -33.6919 -33.6915 -33.6915 -32.7440 -32.7440 -32.7437 -32.7437 -32.7427 -32.7427 -32.7425 -32.7425 -32.6758 -32.6758 -32.6758 -32.6758 -32.6753 -32.6753 -32.6751 -32.6751 -4.9383 -4.9383 -4.9379 -4.9379 -4.8869 -4.8869 -4.8864 -4.8864 -4.0928 -4.0928 -4.0922 -4.0922 -4.0454 -4.0454 -4.0449 -4.0449 -4.0231 -4.0231 -4.0223 -4.0223 3.6485 3.6485 3.9997 3.9997 5.4787 5.4787 5.7322 5.7322 6.5890 6.5890 6.6001 6.6001 6.7547 6.7547 6.8235 6.8235 6.9362 6.9362 7.0080 7.0080 7.0646 7.0646 7.1387 7.1387 7.2432 7.2432 7.2840 7.2840 7.4654 7.4654 7.5134 7.5134 7.5344 7.5344 7.5624 7.5624 7.6663 7.6663 7.7363 7.7363 7.8595 7.8595 7.8953 7.8953 7.9073 7.9073 8.0040 8.0040 8.9381 8.9381 9.0216 9.0216 9.2977 9.2977 9.3183 9.3183 9.3629 9.3629 9.4532 9.4532 9.5435 9.5435 9.5888 9.5888 9.6202 9.6202 9.6924 9.6924 9.7622 9.7622 9.8305 9.8305 9.8478 9.8478 9.8905 9.8905 9.8958 9.8958 9.9350 9.9350 9.9853 9.9853 10.0078 10.0078 10.2339 10.2339 10.3112 10.3112 10.3122 10.3122 10.6124 10.6124 10.7665 10.7665 10.9453 10.9453 12.2592 12.2592 12.7930 12.7930 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 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0.0000 0.0000 k = 0.3333 0.3333 0.3312 ( 19461 PWs) bands (ev): -74.2748 -74.2748 -74.2748 -74.2748 -74.2685 -74.2685 -74.2685 -74.2685 -61.6480 -61.6480 -61.6477 -61.6477 -61.6469 -61.6469 -61.6460 -61.6460 -43.0834 -43.0834 -43.0834 -43.0834 -43.0652 -43.0652 -43.0652 -43.0652 -38.6458 -38.6458 -38.6457 -38.6457 -38.5924 -38.5924 -38.5923 -38.5923 -38.5776 -38.5776 -38.5775 -38.5775 -38.5716 -38.5716 -38.5715 -38.5715 -33.6928 -33.6928 -33.6927 -33.6927 -33.6920 -33.6920 -33.6917 -33.6917 -32.7444 -32.7444 -32.7440 -32.7440 -32.7429 -32.7429 -32.7427 -32.7427 -32.6761 -32.6761 -32.6759 -32.6759 -32.6754 -32.6754 -32.6753 -32.6753 -4.9345 -4.9345 -4.9341 -4.9341 -4.8877 -4.8877 -4.8872 -4.8872 -4.0849 -4.0849 -4.0843 -4.0843 -4.0509 -4.0509 -4.0504 -4.0504 -4.0225 -4.0225 -4.0217 -4.0217 3.8849 3.8849 4.2118 4.2118 5.7109 5.7109 5.9272 5.9272 6.6649 6.6649 6.6741 6.6741 6.7884 6.7884 6.8365 6.8365 6.9805 6.9805 7.0311 7.0311 7.1245 7.1245 7.1880 7.1880 7.3289 7.3289 7.3772 7.3772 7.4197 7.4197 7.4585 7.4585 7.5297 7.5297 7.5761 7.5761 7.6543 7.6543 7.7527 7.7527 7.8228 7.8228 7.8639 7.8639 8.0018 8.0018 8.0244 8.0244 8.8870 8.8870 8.9030 8.9030 9.1730 9.1730 9.2166 9.2166 9.3339 9.3339 9.3631 9.3631 9.5218 9.5218 9.5993 9.5993 9.6379 9.6379 9.6762 9.6762 9.7060 9.7060 9.8085 9.8085 9.8225 9.8225 9.9092 9.9092 9.9270 9.9270 9.9528 9.9528 9.9700 9.9700 9.9922 9.9922 10.1249 10.1249 10.1466 10.1466 10.5790 10.5790 10.9552 10.9552 11.1062 11.1062 11.1309 11.1309 12.3409 12.3409 12.5602 12.5602 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 0.9998 0.9998 0.9966 0.9966 0.9703 0.9703 0.0172 0.0172 0.0062 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6624 ( 19455 PWs) bands (ev): -74.2748 -74.2748 -74.2748 -74.2748 -74.2685 -74.2685 -74.2685 -74.2685 -61.6472 -61.6472 -61.6472 -61.6472 -61.6471 -61.6471 -61.6462 -61.6462 -43.0836 -43.0836 -43.0836 -43.0836 -43.0654 -43.0654 -43.0654 -43.0654 -38.6459 -38.6459 -38.6458 -38.6458 -38.5924 -38.5924 -38.5923 -38.5923 -38.5785 -38.5785 -38.5784 -38.5784 -38.5722 -38.5722 -38.5722 -38.5722 -33.6930 -33.6930 -33.6929 -33.6929 -33.6924 -33.6924 -33.6922 -33.6922 -32.7448 -32.7448 -32.7445 -32.7445 -32.7436 -32.7436 -32.7433 -32.7433 -32.6765 -32.6765 -32.6763 -32.6763 -32.6758 -32.6758 -32.6757 -32.6757 -4.9278 -4.9278 -4.9275 -4.9275 -4.8894 -4.8894 -4.8887 -4.8887 -4.0680 -4.0680 -4.0675 -4.0675 -4.0621 -4.0621 -4.0614 -4.0614 -4.0210 -4.0210 -4.0202 -4.0202 4.5168 4.5168 4.7741 4.7741 6.2112 6.2112 6.3211 6.3211 6.6467 6.6467 6.7370 6.7370 6.7954 6.7954 6.8457 6.8457 6.9942 6.9942 7.0386 7.0386 7.1729 7.1729 7.2714 7.2714 7.3887 7.3887 7.4226 7.4226 7.4634 7.4634 7.5817 7.5817 7.6137 7.6137 7.6805 7.6805 7.7490 7.7490 7.8470 7.8470 7.9585 7.9585 8.0080 8.0080 8.0856 8.0856 8.1401 8.1401 8.7896 8.7896 8.8294 8.8294 8.9153 8.9153 9.0897 9.0897 9.1544 9.1544 9.2842 9.2842 9.3606 9.3606 9.5090 9.5090 9.5576 9.5576 9.6473 9.6473 9.7125 9.7125 9.7607 9.7607 9.7978 9.7978 9.8804 9.8804 9.9470 9.9470 9.9554 9.9554 9.9756 9.9756 9.9924 9.9924 10.0294 10.0294 10.0586 10.0586 10.5490 10.5490 10.7953 10.7953 11.1453 11.1453 11.1716 11.1716 11.5839 11.5839 12.1761 12.1761 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 0.9996 0.9996 0.9531 0.9531 0.3707 0.3707 0.0369 0.0369 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 k = 0.3333 0.3333-0.9936 ( 19428 PWs) bands (ev): -74.2748 -74.2748 -74.2748 -74.2748 -74.2685 -74.2685 -74.2685 -74.2685 -61.6478 -61.6478 -61.6464 -61.6464 -61.6456 -61.6456 -61.6454 -61.6454 -43.0837 -43.0837 -43.0837 -43.0837 -43.0656 -43.0656 -43.0655 -43.0655 -38.6459 -38.6459 -38.6458 -38.6458 -38.5924 -38.5924 -38.5922 -38.5922 -38.5790 -38.5790 -38.5789 -38.5789 -38.5725 -38.5725 -38.5725 -38.5725 -33.6932 -33.6932 -33.6929 -33.6929 -33.6925 -33.6925 -33.6924 -33.6924 -32.7449 -32.7449 -32.7446 -32.7446 -32.7440 -32.7440 -32.7437 -32.7437 -32.6765 -32.6765 -32.6764 -32.6764 -32.6760 -32.6760 -32.6758 -32.6758 -4.9250 -4.9250 -4.9247 -4.9247 -4.8903 -4.8903 -4.8895 -4.8895 -4.0679 -4.0679 -4.0670 -4.0670 -4.0589 -4.0589 -4.0584 -4.0584 -4.0202 -4.0202 -4.0194 -4.0194 5.0286 5.0286 5.2179 5.2179 6.5039 6.5039 6.5336 6.5336 6.5681 6.5681 6.5862 6.5862 6.6229 6.6229 6.6877 6.6877 6.9471 6.9471 7.0069 7.0069 7.2448 7.2448 7.3023 7.3023 7.3545 7.3545 7.4134 7.4134 7.5322 7.5322 7.5781 7.5781 7.6867 7.6867 7.7589 7.7589 7.9934 7.9934 8.0583 8.0583 8.1539 8.1539 8.3307 8.3307 8.3957 8.3957 8.4141 8.4141 8.4221 8.4221 8.8283 8.8283 8.8607 8.8607 8.8971 8.8971 9.1216 9.1216 9.2470 9.2470 9.2703 9.2703 9.3166 9.3166 9.4085 9.4085 9.4801 9.4801 9.7126 9.7126 9.7687 9.7687 9.8025 9.8025 9.8550 9.8550 9.9178 9.9178 9.9665 9.9665 9.9778 9.9778 9.9890 9.9890 9.9978 9.9978 10.1749 10.1749 10.2090 10.2090 10.3298 10.3298 10.3667 10.3667 10.6637 10.6637 11.7602 11.7602 12.6366 12.6366 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 0.9528 0.9528 0.2458 0.2458 0.0264 0.0264 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.7535 ev ! total energy = -2002.44354543 Ry Harris-Foulkes estimate = -2002.44354544 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1033.50783756 Ry hartree contribution = 571.61866756 Ry xc contribution = -292.83118318 Ry ewald contribution = -1247.72175849 Ry smearing contrib. (-TS) = -0.00143377 Ry convergence has been achieved in 14 iterations Writing output data file Cr2InPd2.save init_run : 4.90s CPU 5.11s WALL ( 1 calls) electrons : 207.84s CPU 212.32s WALL ( 1 calls) Called by init_run: wfcinit : 4.25s CPU 4.32s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 178.93s CPU 180.70s WALL ( 14 calls) sum_band : 25.89s CPU 27.24s WALL ( 14 calls) v_of_rho : 0.18s CPU 0.19s WALL ( 15 calls) v_h : 0.01s CPU 0.02s WALL ( 15 calls) v_xc : 0.17s CPU 0.18s WALL ( 15 calls) newd : 2.69s CPU 4.08s WALL ( 15 calls) mix_rho : 0.16s CPU 0.15s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.32s WALL ( 348 calls) cegterg : 172.40s CPU 174.12s WALL ( 168 calls) Called by sum_band: sum_band:bec : 1.35s CPU 1.35s WALL ( 168 calls) addusdens : 1.45s CPU 2.53s WALL ( 14 calls) Called by *egterg: h_psi : 111.95s CPU 113.35s WALL ( 706 calls) s_psi : 7.88s CPU 7.79s WALL ( 706 calls) g_psi : 0.14s CPU 0.16s WALL ( 526 calls) cdiaghg : 34.52s CPU 34.65s WALL ( 694 calls) cegterg:over : 8.26s CPU 8.22s WALL ( 526 calls) cegterg:upda : 6.00s CPU 6.02s WALL ( 526 calls) cegterg:last : 2.54s CPU 2.57s WALL ( 169 calls) cdiaghg:chol : 1.70s CPU 1.80s WALL ( 694 calls) cdiaghg:inve : 1.46s CPU 1.45s WALL ( 694 calls) cdiaghg:para : 2.70s CPU 2.83s WALL ( 1388 calls) Called by h_psi: h_psi:vloc : 94.67s CPU 96.11s WALL ( 706 calls) h_psi:vnl : 16.91s CPU 16.88s WALL ( 706 calls) add_vuspsi : 8.58s CPU 8.59s WALL ( 706 calls) General routines calbec : 11.36s CPU 11.34s WALL ( 874 calls) fft : 0.51s CPU 0.56s WALL ( 449 calls) ffts : 0.10s CPU 0.07s WALL ( 116 calls) fftw : 107.51s CPU 109.36s WALL ( 375124 calls) interpolate : 0.20s CPU 0.20s WALL ( 116 calls) Parallel routines fft_scatter : 56.19s CPU 56.63s WALL ( 375689 calls) PWSCF : 3m42.05s CPU 3m49.08s WALL This run was terminated on: 12:12: 6 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=