Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:37:26 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 128 55 15 4420 1251 187 Max 130 56 16 4421 1268 192 Sum 9265 4001 1129 318275 90665 13627 bravais-lattice index = 14 lattice parameter (alat) = 14.6004 a.u. unit-cell volume = 1481.5910 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 144.00 number of Kohn-Sham states= 172 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)= 14.600401 celldm(2)= 1.000000 celldm(3)= 0.476030 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 0.476030 ) 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 2.100710 ) PseudoPot. # 1 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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 Pb 14.00 207.20000 Pb( 1.00) Pd 18.00 106.42000 Pd( 1.00) Y 11.00 88.90590 Y( 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 0.3501183), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.7002365), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -1.0503548), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.3501183), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.7002365), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -1.0503548), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3501183), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.7002365), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -1.0503548), 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: 318275 G-vectors FFT dimensions: ( 120, 120, 54) Smooth grid: 90665 G-vectors FFT dimensions: ( 72, 72, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.84 Mb ( 320, 172) NL pseudopotentials 0.83 Mb ( 160, 340) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.03 Mb ( 4421) G-vector shells 0.02 Mb ( 2136) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.36 Mb ( 320, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 1.78 Mb ( 340, 2, 172) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 143.98013, renormalised to 144.00000 Starting wfc are 220 randomized atomic wfcs total cpu time spent up to now is 9.5 secs per-process dynamical memory: 77.6 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 21.6 secs total energy = -1641.12781843 Ry Harris-Foulkes estimate = -1643.10990237 Ry estimated scf accuracy < 2.31723781 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-03, avg # of iterations = 5.0 total cpu time spent up to now is 42.2 secs total energy = -1636.84807246 Ry Harris-Foulkes estimate = -1646.27232612 Ry estimated scf accuracy < 40.12516250 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-03, avg # of iterations = 3.6 total cpu time spent up to now is 59.5 secs total energy = -1642.62426379 Ry Harris-Foulkes estimate = -1642.73975709 Ry estimated scf accuracy < 0.60139680 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-04, avg # of iterations = 2.0 total cpu time spent up to now is 70.4 secs total energy = -1642.58869676 Ry Harris-Foulkes estimate = -1642.65624155 Ry estimated scf accuracy < 0.28303337 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-04, avg # of iterations = 2.1 total cpu time spent up to now is 82.2 secs total energy = -1642.59347600 Ry Harris-Foulkes estimate = -1642.60835159 Ry estimated scf accuracy < 0.04541796 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-05, avg # of iterations = 3.9 total cpu time spent up to now is 98.7 secs total energy = -1642.60238312 Ry Harris-Foulkes estimate = -1642.60271132 Ry estimated scf accuracy < 0.00053462 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-07, avg # of iterations = 4.3 total cpu time spent up to now is 116.6 secs total energy = -1642.60253768 Ry Harris-Foulkes estimate = -1642.60270824 Ry estimated scf accuracy < 0.00047254 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-07, avg # of iterations = 2.0 total cpu time spent up to now is 128.7 secs total energy = -1642.60261222 Ry Harris-Foulkes estimate = -1642.60261762 Ry estimated scf accuracy < 0.00001145 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.95E-09, avg # of iterations = 3.9 total cpu time spent up to now is 143.4 secs total energy = -1642.60261599 Ry Harris-Foulkes estimate = -1642.60261607 Ry estimated scf accuracy < 0.00000044 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-10, avg # of iterations = 3.7 total cpu time spent up to now is 157.8 secs total energy = -1642.60261604 Ry Harris-Foulkes estimate = -1642.60261607 Ry estimated scf accuracy < 0.00000012 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.58E-11, avg # of iterations = 2.1 total cpu time spent up to now is 170.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11381 PWs) bands (ev): -69.9511 -69.9511 -69.9511 -69.9511 -69.9412 -69.9412 -69.9412 -69.9412 -38.7886 -38.7886 -38.7884 -38.7884 -38.7632 -38.7632 -38.7627 -38.7627 -34.3633 -34.3633 -34.3621 -34.3621 -34.3297 -34.3297 -34.3292 -34.3292 -34.2907 -34.2907 -34.2905 -34.2905 -34.2565 -34.2565 -34.2546 -34.2546 -27.9658 -27.9658 -27.9533 -27.9533 -27.9525 -27.9525 -27.9524 -27.9524 -8.9727 -8.9727 -8.9727 -8.9727 -8.9678 -8.9678 -8.9156 -8.9156 -7.6069 -7.6069 -7.6066 -7.6066 -7.6014 -7.6014 -7.5205 -7.5205 -7.4669 -7.4669 -7.4575 -7.4575 -7.4440 -7.4440 -7.4322 -7.4322 -3.3469 -3.3469 -3.3414 -3.3414 -3.2953 -3.2953 -3.2860 -3.2860 -0.8261 -0.8261 -0.8190 -0.8190 -0.7527 -0.7527 -0.7470 -0.7470 -0.7426 -0.7426 -0.7351 -0.7351 4.9877 4.9877 5.6629 5.6629 9.9035 9.9035 10.0864 10.0864 10.2535 10.2535 10.3297 10.3297 10.5465 10.5465 10.6322 10.6322 10.7180 10.7180 10.7449 10.7449 10.9601 10.9601 11.0641 11.0641 11.1202 11.1202 11.2222 11.2222 11.4291 11.4291 11.4972 11.4972 11.5027 11.5027 11.5136 11.5136 11.5676 11.5676 11.6730 11.6730 11.8629 11.8629 12.0420 12.0420 12.0863 12.0863 12.2035 12.2035 12.4517 12.4517 12.6612 12.6612 13.4613 13.4613 13.6272 13.6272 14.2762 14.2762 15.4166 15.4166 16.0686 16.0686 16.1558 16.1558 16.3068 16.3068 16.3135 16.3135 16.3176 16.3176 16.4107 16.4107 16.7646 16.7646 16.8781 16.8781 17.3470 17.3470 17.3474 17.3474 17.5355 17.5355 17.9765 17.9765 18.3364 18.3364 18.4465 18.4465 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 0.0000 0.0000 k = 0.0000 0.0000 0.3501 ( 11313 PWs) bands (ev): -69.9510 -69.9510 -69.9510 -69.9510 -69.9411 -69.9411 -69.9411 -69.9411 -38.7889 -38.7889 -38.7888 -38.7888 -38.7635 -38.7635 -38.7631 -38.7631 -34.3639 -34.3639 -34.3629 -34.3629 -34.3310 -34.3310 -34.3308 -34.3308 -34.2909 -34.2909 -34.2907 -34.2907 -34.2561 -34.2561 -34.2544 -34.2544 -27.9605 -27.9605 -27.9495 -27.9495 -27.9493 -27.9493 -27.9488 -27.9488 -8.9837 -8.9837 -8.9810 -8.9810 -8.9809 -8.9809 -8.9324 -8.9324 -7.6043 -7.6043 -7.6013 -7.6013 -7.5968 -7.5968 -7.5425 -7.5425 -7.5084 -7.5084 -7.4980 -7.4980 -7.4782 -7.4782 -7.4613 -7.4613 -3.3361 -3.3361 -3.3341 -3.3341 -3.2944 -3.2944 -3.2894 -3.2894 -0.8017 -0.8017 -0.7975 -0.7975 -0.7597 -0.7597 -0.7589 -0.7589 -0.7455 -0.7455 -0.7376 -0.7376 5.2777 5.2777 5.8334 5.8334 10.1916 10.1916 10.2798 10.2798 10.4043 10.4043 10.4775 10.4775 10.6299 10.6299 10.6542 10.6542 10.7859 10.7859 10.8249 10.8249 10.9107 10.9107 11.1766 11.1766 11.2252 11.2252 11.3021 11.3021 11.3183 11.3183 11.4553 11.4553 11.4976 11.4976 11.6456 11.6456 11.6469 11.6469 11.8150 11.8150 11.8970 11.8970 12.0438 12.0438 12.0752 12.0752 12.2156 12.2156 12.4825 12.4825 12.7132 12.7132 13.3266 13.3266 13.5396 13.5396 14.6890 14.6890 14.8555 14.8555 15.2965 15.2965 15.7700 15.7700 16.2008 16.2008 16.3120 16.3120 16.3879 16.3879 16.4388 16.4388 16.6358 16.6358 16.6597 16.6597 16.6600 16.6600 17.3732 17.3732 17.4573 17.4573 17.4611 17.4611 17.9038 17.9038 18.2884 18.2884 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 0.9989 0.9989 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7002 ( 11305 PWs) bands (ev): -69.9509 -69.9509 -69.9509 -69.9509 -69.9410 -69.9410 -69.9410 -69.9410 -38.7895 -38.7895 -38.7895 -38.7895 -38.7642 -38.7642 -38.7639 -38.7639 -34.3652 -34.3652 -34.3646 -34.3646 -34.3340 -34.3340 -34.3335 -34.3335 -34.2914 -34.2914 -34.2912 -34.2912 -34.2553 -34.2553 -34.2540 -34.2540 -27.9501 -27.9501 -27.9429 -27.9429 -27.9420 -27.9420 -27.9417 -27.9417 -9.0102 -9.0102 -9.0078 -9.0078 -9.0023 -9.0023 -8.9701 -8.9701 -7.6259 -7.6259 -7.6210 -7.6210 -7.6111 -7.6111 -7.6066 -7.6066 -7.5547 -7.5547 -7.5511 -7.5511 -7.5388 -7.5388 -7.4657 -7.4657 -3.3233 -3.3233 -3.3145 -3.3145 -3.2996 -3.2996 -3.2903 -3.2903 -0.7938 -0.7938 -0.7803 -0.7803 -0.7550 -0.7550 -0.7494 -0.7494 -0.7437 -0.7437 -0.7334 -0.7334 6.0224 6.0224 6.2603 6.2603 10.3945 10.3945 10.4171 10.4171 10.4916 10.4916 10.5870 10.5870 10.6599 10.6599 10.7813 10.7813 10.9054 10.9054 10.9650 10.9650 10.9718 10.9718 11.1264 11.1264 11.2442 11.2442 11.3157 11.3157 11.4788 11.4788 11.7455 11.7455 11.8105 11.8105 11.8464 11.8464 11.9026 11.9026 11.9930 11.9930 12.1327 12.1327 12.2813 12.2813 12.3058 12.3058 12.4237 12.4237 12.5248 12.5248 12.6622 12.6622 12.8988 12.8988 13.3785 13.3785 13.6229 13.6229 13.6269 13.6269 15.4993 15.4993 15.5991 15.5991 15.6694 15.6694 15.7132 15.7132 15.9515 15.9515 16.3783 16.3783 16.6335 16.6335 16.7662 16.7662 16.8057 16.8057 17.3810 17.3810 17.5814 17.5814 17.5856 17.5856 17.7824 17.7824 17.8206 17.8206 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 0.0000 0.0000 k = 0.0000 0.0000-1.0504 ( 11352 PWs) bands (ev): -69.9509 -69.9509 -69.9508 -69.9508 -69.9410 -69.9410 -69.9410 -69.9410 -38.7899 -38.7899 -38.7898 -38.7898 -38.7646 -38.7646 -38.7644 -38.7644 -34.3659 -34.3659 -34.3655 -34.3655 -34.3355 -34.3355 -34.3347 -34.3347 -34.2917 -34.2917 -34.2914 -34.2914 -34.2549 -34.2549 -34.2539 -34.2539 -27.9450 -27.9450 -27.9397 -27.9397 -27.9382 -27.9382 -27.9382 -27.9382 -9.0264 -9.0264 -9.0215 -9.0215 -9.0149 -9.0149 -8.9911 -8.9911 -7.6533 -7.6533 -7.6505 -7.6505 -7.6469 -7.6469 -7.6382 -7.6382 -7.5580 -7.5580 -7.5482 -7.5482 -7.5458 -7.5458 -7.4631 -7.4631 -3.3185 -3.3185 -3.3048 -3.3048 -3.3038 -3.3038 -3.2897 -3.2897 -0.8114 -0.8114 -0.7909 -0.7909 -0.7446 -0.7446 -0.7319 -0.7319 -0.7295 -0.7295 -0.7233 -0.7233 6.5419 6.5419 6.5657 6.5657 10.2811 10.2811 10.3338 10.3338 10.4044 10.4044 10.4658 10.4658 10.6675 10.6675 10.8286 10.8286 10.9185 10.9185 11.0394 11.0394 11.0577 11.0577 11.0965 11.0965 11.1154 11.1154 11.1263 11.1263 11.4128 11.4128 11.8180 11.8180 11.8204 11.8204 11.8889 11.8889 12.0838 12.0838 12.1216 12.1216 12.2064 12.2064 12.2943 12.2943 12.6233 12.6233 12.7702 12.7702 12.8212 12.8212 12.8854 12.8854 12.9427 12.9427 13.5964 13.5964 13.8412 13.8412 14.1396 14.1396 14.1713 14.1713 14.5680 14.5680 14.6124 14.6124 15.1677 15.1677 16.5280 16.5280 16.6394 16.6394 16.7520 16.7520 16.7791 16.7791 17.0348 17.0348 17.1516 17.1516 17.6617 17.6617 17.6722 17.6722 17.7271 17.7271 17.7425 17.7425 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11344 PWs) bands (ev): -69.9511 -69.9511 -69.9511 -69.9511 -69.9411 -69.9411 -69.9411 -69.9411 -38.7885 -38.7885 -38.7885 -38.7885 -38.7631 -38.7631 -38.7628 -38.7628 -34.3630 -34.3630 -34.3624 -34.3624 -34.3296 -34.3296 -34.3294 -34.3294 -34.2906 -34.2906 -34.2905 -34.2905 -34.2561 -34.2561 -34.2551 -34.2551 -27.9632 -27.9632 -27.9575 -27.9575 -27.9521 -27.9521 -27.9511 -27.9511 -8.9771 -8.9771 -8.9729 -8.9729 -8.9515 -8.9515 -8.9268 -8.9268 -7.6147 -7.6147 -7.6078 -7.6078 -7.5720 -7.5720 -7.5328 -7.5328 -7.4680 -7.4680 -7.4636 -7.4636 -7.4420 -7.4420 -7.4363 -7.4363 -3.3455 -3.3455 -3.3427 -3.3427 -3.2929 -3.2929 -3.2883 -3.2883 -0.8243 -0.8243 -0.8207 -0.8207 -0.7484 -0.7484 -0.7459 -0.7459 -0.7437 -0.7437 -0.7394 -0.7394 5.1625 5.1625 5.5041 5.5041 9.7749 9.7749 9.8417 9.8417 10.2813 10.2813 10.5010 10.5010 10.6070 10.6070 10.6432 10.6432 10.7431 10.7431 10.8100 10.8100 10.8260 10.8260 10.9478 10.9478 11.0137 11.0137 11.0830 11.0830 11.1988 11.1988 11.4884 11.4884 11.5436 11.5436 11.5757 11.5757 11.7182 11.7182 11.7707 11.7707 11.9141 11.9141 12.0174 12.0174 12.1103 12.1103 12.1508 12.1508 12.7526 12.7526 12.8223 12.8223 13.3921 13.3921 14.1062 14.1062 14.7579 14.7579 14.9014 14.9014 15.7015 15.7015 15.7818 15.7818 16.4022 16.4022 16.4244 16.4244 16.4835 16.4835 16.6166 16.6166 16.6885 16.6885 17.1431 17.1431 17.2821 17.2821 17.4876 17.4876 17.8522 17.8522 17.9865 17.9865 18.1852 18.1852 18.3386 18.3386 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 0.8558 0.8558 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3501 ( 11353 PWs) bands (ev): -69.9510 -69.9510 -69.9510 -69.9510 -69.9411 -69.9411 -69.9411 -69.9411 -38.7889 -38.7889 -38.7888 -38.7888 -38.7634 -38.7634 -38.7632 -38.7632 -34.3637 -34.3637 -34.3632 -34.3632 -34.3309 -34.3309 -34.3308 -34.3308 -34.2909 -34.2909 -34.2908 -34.2908 -34.2557 -34.2557 -34.2548 -34.2548 -27.9584 -27.9584 -27.9535 -27.9535 -27.9486 -27.9486 -27.9478 -27.9478 -8.9881 -8.9881 -8.9834 -8.9834 -8.9640 -8.9640 -8.9421 -8.9421 -7.6101 -7.6101 -7.6043 -7.6043 -7.5702 -7.5702 -7.5442 -7.5442 -7.5132 -7.5132 -7.5031 -7.5031 -7.4786 -7.4786 -7.4684 -7.4684 -3.3358 -3.3358 -3.3348 -3.3348 -3.2935 -3.2935 -3.2904 -3.2904 -0.8008 -0.8008 -0.7987 -0.7987 -0.7604 -0.7604 -0.7587 -0.7587 -0.7435 -0.7435 -0.7396 -0.7396 5.4225 5.4225 5.7028 5.7028 10.0179 10.0179 10.0976 10.0976 10.4589 10.4589 10.5753 10.5753 10.6398 10.6398 10.7047 10.7047 10.7601 10.7601 10.8825 10.8825 10.9618 10.9618 11.0225 11.0225 11.1192 11.1192 11.2724 11.2724 11.2924 11.2924 11.4255 11.4255 11.5025 11.5025 11.5853 11.5853 11.6557 11.6557 11.6955 11.6955 11.9629 11.9629 12.0491 12.0491 12.1758 12.1758 12.2519 12.2519 12.7241 12.7241 12.9411 12.9411 13.3136 13.3136 14.0521 14.0521 14.7853 14.7853 14.9195 14.9195 15.0361 15.0361 15.1027 15.1027 16.1340 16.1340 16.2525 16.2525 16.4190 16.4190 16.6083 16.6083 16.6745 16.6745 16.6938 16.6938 17.1023 17.1023 17.2903 17.2903 17.6047 17.6047 17.7210 17.7210 17.8186 17.8186 18.0797 18.0797 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 0.4421 0.4421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7002 ( 11339 PWs) bands (ev): -69.9509 -69.9509 -69.9509 -69.9509 -69.9410 -69.9410 -69.9410 -69.9410 -38.7895 -38.7895 -38.7895 -38.7895 -38.7642 -38.7642 -38.7640 -38.7640 -34.3651 -34.3651 -34.3647 -34.3647 -34.3338 -34.3338 -34.3336 -34.3336 -34.2914 -34.2914 -34.2912 -34.2912 -34.2550 -34.2550 -34.2544 -34.2544 -27.9487 -27.9487 -27.9454 -27.9454 -27.9416 -27.9416 -27.9412 -27.9412 -9.0129 -9.0129 -9.0084 -9.0084 -8.9919 -8.9919 -8.9766 -8.9766 -7.6270 -7.6270 -7.6221 -7.6221 -7.6073 -7.6073 -7.5970 -7.5970 -7.5636 -7.5636 -7.5601 -7.5601 -7.5168 -7.5168 -7.4822 -7.4822 -3.3214 -3.3214 -3.3170 -3.3170 -3.2973 -3.2973 -3.2924 -3.2924 -0.7908 -0.7908 -0.7838 -0.7838 -0.7539 -0.7539 -0.7511 -0.7511 -0.7407 -0.7407 -0.7357 -0.7357 6.0809 6.0809 6.1993 6.1993 10.3516 10.3516 10.3991 10.3991 10.5603 10.5603 10.5889 10.5889 10.6433 10.6433 10.7410 10.7410 10.8747 10.8747 10.9493 10.9493 11.0430 11.0430 11.1484 11.1484 11.3019 11.3019 11.3351 11.3351 11.4072 11.4072 11.6150 11.6150 11.6977 11.6977 11.8050 11.8050 11.9597 11.9597 11.9987 11.9987 12.1083 12.1083 12.2012 12.2012 12.3160 12.3160 12.4318 12.4318 12.6063 12.6063 12.7690 12.7690 12.9905 12.9905 13.3250 13.3250 13.9573 13.9573 14.1459 14.1459 15.0344 15.0344 15.3091 15.3091 15.5109 15.5109 15.5310 15.5310 15.9924 15.9924 16.2837 16.2837 16.6135 16.6135 16.9177 16.9177 17.0713 17.0713 17.2680 17.2680 17.3349 17.3349 17.5116 17.5116 17.5776 17.5776 17.9002 17.9002 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 0.0000 0.0000 k = 0.0000 0.3333-1.0504 ( 11308 PWs) bands (ev): -69.9509 -69.9509 -69.9509 -69.9509 -69.9409 -69.9409 -69.9409 -69.9409 -38.7899 -38.7899 -38.7898 -38.7898 -38.7645 -38.7645 -38.7644 -38.7644 -34.3658 -34.3658 -34.3656 -34.3656 -34.3353 -34.3353 -34.3349 -34.3349 -34.2916 -34.2916 -34.2914 -34.2914 -34.2547 -34.2547 -34.2541 -34.2541 -27.9439 -27.9439 -27.9414 -27.9414 -27.9380 -27.9380 -27.9378 -27.9378 -9.0267 -9.0267 -9.0231 -9.0231 -9.0074 -9.0074 -8.9958 -8.9958 -7.6546 -7.6546 -7.6514 -7.6514 -7.6421 -7.6421 -7.6356 -7.6356 -7.5661 -7.5661 -7.5586 -7.5586 -7.5171 -7.5171 -7.4798 -7.4798 -3.3149 -3.3149 -3.3082 -3.3082 -3.3001 -3.3001 -3.2932 -3.2932 -0.8060 -0.8060 -0.7959 -0.7959 -0.7406 -0.7406 -0.7332 -0.7332 -0.7297 -0.7297 -0.7255 -0.7255 6.5314 6.5314 6.5435 6.5435 10.3279 10.3279 10.4341 10.4341 10.4725 10.4725 10.5377 10.5377 10.6634 10.6634 10.7096 10.7096 10.7399 10.7399 10.8764 10.8764 11.0338 11.0338 11.1587 11.1587 11.1862 11.1862 11.3473 11.3473 11.4999 11.4999 11.6456 11.6456 11.8154 11.8154 12.0086 12.0086 12.1080 12.1080 12.1899 12.1899 12.2772 12.2772 12.3849 12.3849 12.4713 12.4713 12.6738 12.6738 12.8024 12.8024 12.8265 12.8265 12.9681 12.9681 13.3017 13.3017 13.9717 13.9717 14.1687 14.1687 14.3489 14.3489 14.4759 14.4759 14.8016 14.8016 15.0985 15.0985 16.5114 16.5114 16.5476 16.5476 16.7739 16.7739 16.8401 16.8401 16.9047 16.9047 16.9783 16.9783 17.3538 17.3538 17.4311 17.4311 17.6225 17.6225 17.8656 17.8656 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 0.1927 0.1927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 11383 PWs) bands (ev): -69.9511 -69.9511 -69.9511 -69.9511 -69.9411 -69.9411 -69.9411 -69.9411 -38.7885 -38.7885 -38.7885 -38.7885 -38.7630 -38.7630 -38.7629 -38.7629 -34.3629 -34.3629 -34.3626 -34.3626 -34.3295 -34.3295 -34.3294 -34.3294 -34.2906 -34.2906 -34.2905 -34.2905 -34.2558 -34.2558 -34.2553 -34.2553 -27.9613 -27.9613 -27.9580 -27.9580 -27.9529 -27.9529 -27.9517 -27.9517 -8.9734 -8.9734 -8.9671 -8.9671 -8.9515 -8.9515 -8.9360 -8.9360 -7.6077 -7.6077 -7.5953 -7.5953 -7.5744 -7.5744 -7.5472 -7.5472 -7.4677 -7.4677 -7.4660 -7.4660 -7.4416 -7.4416 -7.4388 -7.4388 -3.3450 -3.3450 -3.3435 -3.3435 -3.2919 -3.2919 -3.2896 -3.2896 -0.8235 -0.8235 -0.8217 -0.8217 -0.7465 -0.7465 -0.7455 -0.7455 -0.7443 -0.7443 -0.7416 -0.7416 5.2778 5.2778 5.4535 5.4535 9.4750 9.4750 9.5460 9.5460 10.3353 10.3353 10.4613 10.4613 10.5319 10.5319 10.6225 10.6225 10.7712 10.7712 10.8317 10.8317 10.8685 10.8685 11.0370 11.0370 11.0566 11.0566 11.1707 11.1707 11.2901 11.2901 11.3876 11.3876 11.5279 11.5279 11.6191 11.6191 11.6543 11.6543 11.7259 11.7259 11.9820 11.9820 12.0441 12.0441 12.1031 12.1031 12.1273 12.1273 13.0702 13.0702 13.4335 13.4335 13.7398 13.7398 13.9292 13.9292 14.5437 14.5437 14.8352 14.8352 15.4991 15.4991 15.9483 15.9483 16.1350 16.1350 16.2338 16.2338 16.2794 16.2794 16.4478 16.4478 17.1520 17.1520 17.4414 17.4414 17.5541 17.5541 17.6274 17.6274 17.7356 17.7356 17.9641 17.9641 18.0897 18.0897 18.1775 18.1775 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 0.0197 0.0197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3501 ( 11356 PWs) bands (ev): -69.9510 -69.9510 -69.9510 -69.9510 -69.9411 -69.9411 -69.9411 -69.9411 -38.7889 -38.7889 -38.7888 -38.7888 -38.7634 -38.7634 -38.7633 -38.7633 -34.3636 -34.3636 -34.3633 -34.3633 -34.3309 -34.3309 -34.3309 -34.3309 -34.2908 -34.2908 -34.2908 -34.2908 -34.2555 -34.2555 -34.2551 -34.2551 -27.9567 -27.9567 -27.9540 -27.9540 -27.9492 -27.9492 -27.9483 -27.9483 -8.9848 -8.9848 -8.9792 -8.9792 -8.9632 -8.9632 -8.9499 -8.9499 -7.6031 -7.6031 -7.5920 -7.5920 -7.5732 -7.5732 -7.5529 -7.5529 -7.5145 -7.5145 -7.5094 -7.5094 -7.4770 -7.4770 -7.4713 -7.4713 -3.3356 -3.3356 -3.3351 -3.3351 -3.2929 -3.2929 -3.2911 -3.2911 -0.8003 -0.8003 -0.7992 -0.7992 -0.7598 -0.7598 -0.7587 -0.7587 -0.7430 -0.7430 -0.7409 -0.7409 5.5145 5.5145 5.6574 5.6574 9.7247 9.7247 9.8039 9.8039 10.5060 10.5060 10.5802 10.5802 10.6575 10.6575 10.7124 10.7124 10.8257 10.8257 10.9732 10.9732 11.0111 11.0111 11.0942 11.0942 11.2166 11.2166 11.2603 11.2603 11.3184 11.3184 11.4069 11.4069 11.4696 11.4696 11.5282 11.5282 11.6227 11.6227 11.7357 11.7357 11.9656 11.9656 12.0187 12.0187 12.1290 12.1290 12.1662 12.1662 13.0738 13.0738 13.3394 13.3394 13.6384 13.6384 13.9949 13.9949 14.3876 14.3876 14.7218 14.7218 15.0595 15.0595 15.2940 15.2940 15.8836 15.8836 16.1856 16.1856 16.2288 16.2288 16.4104 16.4104 16.7586 16.7586 16.9583 16.9583 17.1181 17.1181 17.5708 17.5708 17.6501 17.6501 17.7793 17.7793 17.9348 17.9348 18.1523 18.1523 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 0.9882 0.9882 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7002 ( 11346 PWs) bands (ev): -69.9509 -69.9509 -69.9509 -69.9509 -69.9410 -69.9410 -69.9410 -69.9410 -38.7895 -38.7895 -38.7895 -38.7895 -38.7641 -38.7641 -38.7641 -38.7641 -34.3650 -34.3650 -34.3648 -34.3648 -34.3338 -34.3338 -34.3337 -34.3337 -34.2913 -34.2913 -34.2912 -34.2912 -34.2549 -34.2549 -34.2545 -34.2545 -27.9477 -27.9477 -27.9459 -27.9459 -27.9419 -27.9419 -27.9414 -27.9414 -9.0107 -9.0107 -9.0065 -9.0065 -8.9904 -8.9904 -8.9816 -8.9816 -7.6204 -7.6204 -7.6179 -7.6179 -7.6051 -7.6051 -7.5987 -7.5987 -7.5670 -7.5670 -7.5659 -7.5659 -7.5100 -7.5100 -7.4924 -7.4924 -3.3204 -3.3204 -3.3183 -3.3183 -3.2960 -3.2960 -3.2934 -3.2934 -0.7892 -0.7892 -0.7856 -0.7856 -0.7532 -0.7532 -0.7517 -0.7517 -0.7393 -0.7393 -0.7369 -0.7369 6.1123 6.1123 6.1714 6.1714 10.1664 10.1664 10.2169 10.2169 10.5882 10.5882 10.6740 10.6740 10.7717 10.7717 10.8245 10.8245 10.8822 10.8822 10.9579 10.9579 11.0720 11.0720 11.1851 11.1851 11.3088 11.3088 11.3929 11.3929 11.4666 11.4666 11.5492 11.5492 11.6873 11.6873 11.8054 11.8054 11.8270 11.8270 11.9972 11.9972 12.0943 12.0943 12.1113 12.1113 12.1913 12.1913 12.2532 12.2532 12.9730 12.9730 13.0319 13.0319 13.2925 13.2925 13.4043 13.4043 13.7871 13.7871 14.3270 14.3270 14.8129 14.8129 14.9036 14.9036 15.1730 15.1730 15.4731 15.4731 16.2407 16.2407 16.2650 16.2650 16.6205 16.6205 16.9507 16.9507 16.9671 16.9671 17.2763 17.2763 17.4018 17.4018 17.5435 17.5435 17.6097 17.6097 17.6151 17.6151 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 0.0939 0.0939 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 0.3333-1.0504 ( 11292 PWs) bands (ev): -69.9509 -69.9509 -69.9508 -69.9508 -69.9409 -69.9409 -69.9409 -69.9409 -38.7898 -38.7898 -38.7898 -38.7898 -38.7645 -38.7645 -38.7645 -38.7645 -34.3657 -34.3657 -34.3656 -34.3656 -34.3352 -34.3352 -34.3350 -34.3350 -34.2915 -34.2915 -34.2914 -34.2914 -34.2545 -34.2545 -34.2543 -34.2543 -27.9431 -27.9431 -27.9418 -27.9418 -27.9382 -27.9382 -27.9379 -27.9379 -9.0249 -9.0249 -9.0220 -9.0220 -9.0060 -9.0060 -8.9995 -8.9995 -7.6507 -7.6507 -7.6470 -7.6470 -7.6430 -7.6430 -7.6372 -7.6372 -7.5669 -7.5669 -7.5611 -7.5611 -7.5100 -7.5100 -7.4905 -7.4905 -3.3140 -3.3140 -3.3106 -3.3106 -3.2974 -3.2974 -3.2941 -3.2941 -0.8036 -0.8036 -0.7986 -0.7986 -0.7392 -0.7392 -0.7356 -0.7356 -0.7278 -0.7278 -0.7256 -0.7256 6.5202 6.5202 6.5263 6.5263 10.3241 10.3241 10.4132 10.4132 10.4533 10.4533 10.5176 10.5176 10.5476 10.5476 10.6933 10.6933 10.8825 10.8825 10.9249 10.9249 11.1425 11.1425 11.2026 11.2026 11.2737 11.2737 11.3417 11.3417 11.4527 11.4527 11.7109 11.7109 11.7546 11.7546 11.8550 11.8550 12.1056 12.1056 12.1376 12.1376 12.3349 12.3349 12.4839 12.4839 12.4953 12.4953 12.6875 12.6875 12.7647 12.7647 12.8051 12.8051 13.2964 13.2964 13.6851 13.6851 13.8785 13.8785 13.9575 13.9575 14.1776 14.1776 14.6673 14.6673 14.7550 14.7550 14.8750 14.8750 15.5251 15.5251 15.6393 15.6393 16.7754 16.7754 17.0164 17.0164 17.1309 17.1309 17.1561 17.1561 17.2568 17.2568 17.6643 17.6643 18.0075 18.0075 18.3225 18.3225 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 0.8802 0.8802 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 14.7821 ev ! total energy = -1642.60261605 Ry Harris-Foulkes estimate = -1642.60261605 Ry estimated scf accuracy < 6.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -636.73952118 Ry hartree contribution = 394.15520675 Ry xc contribution = -260.16339322 Ry ewald contribution = -1139.85438631 Ry smearing contrib. (-TS) = -0.00052209 Ry convergence has been achieved in 11 iterations Writing output data file Y2Pd2Pb.save init_run : 5.34s CPU 5.56s WALL ( 1 calls) electrons : 157.24s CPU 160.89s WALL ( 1 calls) Called by init_run: wfcinit : 4.56s CPU 4.62s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 134.17s CPU 135.05s WALL ( 11 calls) sum_band : 20.32s CPU 21.70s WALL ( 11 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.16s CPU 0.16s WALL ( 12 calls) newd : 2.50s CPU 3.97s WALL ( 12 calls) mix_rho : 0.12s CPU 0.12s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.13s WALL ( 276 calls) cegterg : 131.22s CPU 132.02s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.71s CPU 1.69s WALL ( 132 calls) addusdens : 1.49s CPU 2.74s WALL ( 11 calls) Called by *egterg: h_psi : 82.55s CPU 83.32s WALL ( 569 calls) s_psi : 6.57s CPU 6.55s WALL ( 569 calls) g_psi : 0.04s CPU 0.07s WALL ( 425 calls) cdiaghg : 34.79s CPU 34.83s WALL ( 557 calls) cegterg:over : 4.65s CPU 4.66s WALL ( 425 calls) cegterg:upda : 2.88s CPU 2.89s WALL ( 425 calls) cegterg:last : 1.25s CPU 1.24s WALL ( 132 calls) cdiaghg:chol : 1.38s CPU 1.34s WALL ( 557 calls) cdiaghg:inve : 1.09s CPU 1.08s WALL ( 557 calls) cdiaghg:para : 2.42s CPU 2.49s WALL ( 1114 calls) Called by h_psi: h_psi:vloc : 72.31s CPU 73.01s WALL ( 569 calls) h_psi:vnl : 10.12s CPU 10.18s WALL ( 569 calls) add_vuspsi : 5.18s CPU 5.23s WALL ( 569 calls) General routines calbec : 6.78s CPU 6.83s WALL ( 701 calls) fft : 0.55s CPU 0.52s WALL ( 356 calls) ffts : 0.04s CPU 0.06s WALL ( 92 calls) fftw : 83.37s CPU 84.10s WALL ( 281836 calls) interpolate : 0.19s CPU 0.19s WALL ( 92 calls) Parallel routines fft_scatter : 60.20s CPU 61.17s WALL ( 282284 calls) PWSCF : 2m51.94s CPU 2m58.95s WALL This run was terminated on: 8:40:25 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=