Program PWSCF v.5.3.0 (svn rev. 11974) starts on 29Nov2016 at 20:27:37 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 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 129 55 15 4689 1320 197 Max 130 56 16 4691 1348 200 Sum 8269 3571 1003 300175 85493 12661 bravais-lattice index = 14 lattice parameter (alat) = 14.8249 a.u. unit-cell volume = 1396.6270 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 126.00 number of Kohn-Sham states= 152 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)= 14.824900 celldm(2)= 1.000000 celldm(3)= 0.494965 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.494965 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 2.020345 ) PseudoPot. # 1 for Pb read from file: /home/autes/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 Ca read from file: /home/autes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Pd read from file: /home/autes/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 Pb 14.00 207.20000 Pb( 1.00) Ca 10.00 40.07800 Ca( 1.00) Pd 18.00 106.42000 Pd( 1.00) 12 Sym. Ops. (no inversion) found 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2'-3C2' 2 5 -6 -2 6 -5 180 deg rotation - cart. axis [1,0,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 -12 -11 11 12 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2886207), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5772415), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.8658622), wk = 0.0178571 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2886751 0.2886207), wk = 0.1071429 k( 7) = ( 0.0000000 0.2886751 0.5772415), wk = 0.1071429 k( 8) = ( 0.0000000 0.2886751 0.8658622), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5773503 0.2886207), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5773503 0.5772415), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5773503 0.8658622), wk = 0.0535714 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.4330127 0.2886207), wk = 0.1071429 k( 15) = ( 0.2500000 0.4330127 0.5772415), wk = 0.1071429 k( 16) = ( 0.2500000 0.4330127 0.8658622), wk = 0.1071429 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.1071429 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.1071429 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0535714 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.2500000 0.1428571), wk = 0.1071429 k( 15) = ( 0.2500000 0.2500000 0.2857143), wk = 0.1071429 k( 16) = ( 0.2500000 0.2500000 0.4285714), wk = 0.1071429 Dense grid: 300175 G-vectors FFT dimensions: ( 120, 120, 60) Smooth grid: 85493 G-vectors FFT dimensions: ( 75, 75, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 342, 152) NL pseudopotentials 0.80 Mb ( 171, 306) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 4691) G-vector shells 0.02 Mb ( 2258) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.17 Mb ( 342, 608) Each subspace H/S matrix 5.64 Mb ( 608, 608) Each matrix 1.42 Mb ( 306, 2, 152) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 125.98120, renormalised to 126.00000 Starting wfc are 162 randomized atomic wfcs total cpu time spent up to now is 14.7 secs per-process dynamical memory: 112.6 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.1 total cpu time spent up to now is 44.6 secs total energy = -1408.02132949 Ry Harris-Foulkes estimate = -1409.51865728 Ry estimated scf accuracy < 1.75829564 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-03, avg # of iterations = 5.8 total cpu time spent up to now is 71.2 secs total energy = -1404.77337455 Ry Harris-Foulkes estimate = -1411.89233403 Ry estimated scf accuracy < 31.52940505 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-03, avg # of iterations = 4.8 total cpu time spent up to now is 94.8 secs total energy = -1408.77932899 Ry Harris-Foulkes estimate = -1409.49645514 Ry estimated scf accuracy < 3.55419458 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-03, avg # of iterations = 2.4 total cpu time spent up to now is 109.0 secs total energy = -1409.14223545 Ry Harris-Foulkes estimate = -1409.21773226 Ry estimated scf accuracy < 0.40448317 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 1.9 total cpu time spent up to now is 121.9 secs total energy = -1409.13170167 Ry Harris-Foulkes estimate = -1409.16464549 Ry estimated scf accuracy < 0.18706258 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-04, avg # of iterations = 3.6 total cpu time spent up to now is 137.0 secs total energy = -1409.12110971 Ry Harris-Foulkes estimate = -1409.14060242 Ry estimated scf accuracy < 0.06611593 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-05, avg # of iterations = 5.1 total cpu time spent up to now is 156.3 secs total energy = -1409.13008109 Ry Harris-Foulkes estimate = -1409.13127052 Ry estimated scf accuracy < 0.00569635 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-06, avg # of iterations = 9.4 total cpu time spent up to now is 181.4 secs total energy = -1409.13084762 Ry Harris-Foulkes estimate = -1409.13088823 Ry estimated scf accuracy < 0.00014031 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-07, avg # of iterations = 5.1 total cpu time spent up to now is 202.9 secs total energy = -1409.13090999 Ry Harris-Foulkes estimate = -1409.13091920 Ry estimated scf accuracy < 0.00003739 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-08, avg # of iterations = 2.0 total cpu time spent up to now is 216.0 secs total energy = -1409.13091308 Ry Harris-Foulkes estimate = -1409.13091388 Ry estimated scf accuracy < 0.00000222 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-09, avg # of iterations = 4.1 total cpu time spent up to now is 235.2 secs total energy = -1409.13091393 Ry Harris-Foulkes estimate = -1409.13091401 Ry estimated scf accuracy < 0.00000016 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 3.9 total cpu time spent up to now is 253.7 secs total energy = -1409.13091398 Ry Harris-Foulkes estimate = -1409.13091398 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-11, avg # of iterations = 2.9 total cpu time spent up to now is 268.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10661 PWs) bands (ev): -72.0336 -72.0336 -71.5008 -71.5008 -71.5008 -71.5008 -40.8704 -40.8704 -40.3350 -40.3350 -40.3349 -40.3349 -36.4388 -36.4388 -36.3763 -36.3763 -35.8765 -35.8765 -35.8760 -35.8760 -35.8679 -35.8679 -35.8678 -35.8678 -28.3567 -28.3567 -28.3530 -28.3530 -28.3528 -28.3528 -9.6540 -9.6540 -9.6519 -9.6519 -9.6315 -9.6315 -9.3022 -9.3022 -9.2989 -9.2989 -9.2729 -9.2729 -9.2471 -9.2471 -9.2377 -9.2377 -9.2339 -9.2339 -5.3974 -5.3974 -5.3950 -5.3950 -5.3777 -5.3777 -5.3557 -5.3557 -5.3520 -5.3520 -5.3456 -5.3456 -2.8990 -2.8990 -2.8726 -2.8726 -2.8558 -2.8558 -2.8424 -2.8424 -2.8324 -2.8324 -2.7962 -2.7962 -2.7926 -2.7926 -2.7831 -2.7831 -2.7746 -2.7746 2.3576 2.3576 4.0520 4.0520 4.0657 4.0657 7.7443 7.7443 8.7481 8.7481 8.9891 8.9891 9.1329 9.1329 9.2632 9.2632 9.3999 9.3999 9.5441 9.5441 9.5584 9.5584 9.7426 9.7426 9.7630 9.7630 9.9007 9.9007 9.9096 9.9096 10.0526 10.0526 10.1140 10.1140 10.2137 10.2137 10.2414 10.2414 10.3825 10.3825 10.4042 10.4042 10.5017 10.5017 13.0749 13.0749 13.7759 13.7759 13.8541 13.8541 14.1253 14.1253 14.8960 14.8960 15.1648 15.1648 15.1797 15.1797 15.2620 15.2620 15.4035 15.4035 15.4940 15.4940 15.5765 15.5765 16.2479 16.2479 16.7161 16.7161 16.7242 16.7242 16.9191 16.9194 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2886 ( 10644 PWs) bands (ev): -72.0336 -72.0336 -71.5008 -71.5008 -71.5008 -71.5008 -40.8705 -40.8705 -40.3351 -40.3351 -40.3350 -40.3350 -36.4393 -36.4393 -36.3763 -36.3763 -35.8764 -35.8764 -35.8760 -35.8760 -35.8683 -35.8683 -35.8682 -35.8682 -28.3555 -28.3555 -28.3520 -28.3520 -28.3519 -28.3519 -9.6571 -9.6563 -9.6545 -9.6545 -9.6360 -9.6360 -9.3018 -9.3018 -9.2965 -9.2965 -9.2775 -9.2766 -9.2594 -9.2594 -9.2459 -9.2459 -9.2449 -9.2435 -5.3955 -5.3925 -5.3925 -5.3886 -5.3746 -5.3746 -5.3598 -5.3519 -5.3519 -5.3515 -5.3441 -5.3441 -2.8928 -2.8928 -2.8643 -2.8635 -2.8511 -2.8511 -2.8461 -2.8461 -2.8272 -2.8272 -2.7987 -2.7950 -2.7932 -2.7932 -2.7827 -2.7780 -2.7734 -2.7734 2.5434 2.5434 4.1368 4.1368 4.1494 4.1521 7.9415 7.9415 8.5872 8.7346 8.8395 8.8395 9.2002 9.2507 9.2507 9.4414 9.4825 9.4825 9.5748 9.6297 9.6753 9.6753 9.7072 9.7072 9.8566 9.8762 9.8762 9.9215 9.9215 9.9592 10.0112 10.0112 10.1042 10.1265 10.1687 10.1687 10.1854 10.3188 10.3543 10.4470 10.4470 10.4948 10.6293 10.6293 12.2149 12.2149 13.5515 13.5515 13.7578 13.9018 13.9721 13.9721 14.4829 14.5417 14.5417 14.6553 15.0827 15.0827 15.2427 15.2427 15.3548 15.3767 15.4033 15.4033 15.7550 15.7550 15.9651 15.9651 16.1800 16.1800 16.2326 16.2833 16.9441 16.9443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5772 ( 10680 PWs) bands (ev): -72.0336 -72.0336 -71.5008 -71.5008 -71.5008 -71.5008 -40.8708 -40.8708 -40.3353 -40.3353 -40.3353 -40.3353 -36.4405 -36.4405 -36.3762 -36.3761 -35.8762 -35.8762 -35.8759 -35.8759 -35.8692 -35.8692 -35.8692 -35.8692 -28.3528 -28.3528 -28.3498 -28.3498 -28.3497 -28.3497 -9.6646 -9.6635 -9.6616 -9.6616 -9.6478 -9.6478 -9.3053 -9.3053 -9.2943 -9.2942 -9.2916 -9.2916 -9.2852 -9.2852 -9.2663 -9.2663 -9.2499 -9.2492 -5.3918 -5.3831 -5.3831 -5.3826 -5.3673 -5.3673 -5.3599 -5.3515 -5.3515 -5.3492 -5.3416 -5.3416 -2.8854 -2.8854 -2.8564 -2.8564 -2.8508 -2.8486 -2.8413 -2.8413 -2.8179 -2.8179 -2.8042 -2.7963 -2.7822 -2.7822 -2.7715 -2.7715 -2.7704 -2.7642 3.0427 3.0427 4.3511 4.3511 4.3642 4.3671 8.4338 8.4338 8.4655 8.6913 8.7292 8.7292 9.0594 9.0594 9.2379 9.4049 9.4049 9.4199 9.6135 9.7026 9.7081 9.7081 9.7575 9.7711 9.7711 9.8576 9.9565 9.9565 9.9846 10.0338 10.0338 10.0813 10.1223 10.1223 10.1938 10.3097 10.3701 10.3701 10.4606 10.4606 10.6081 10.7733 10.7733 11.0682 11.1190 11.1190 12.7044 12.7044 12.7639 12.8860 13.8610 13.8610 14.2806 14.2806 14.3723 14.3723 14.5909 14.6845 15.0365 15.0365 15.5980 15.5980 15.6218 15.6265 15.6388 15.6388 15.7002 15.7324 16.1741 16.1741 16.2860 16.2860 16.4348 16.4351 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8659 ( 10704 PWs) bands (ev): -72.0335 -72.0335 -71.5008 -71.5008 -71.5008 -71.5008 -40.8710 -40.8710 -40.3355 -40.3355 -40.3355 -40.3355 -36.4414 -36.4414 -36.3761 -36.3760 -35.8761 -35.8761 -35.8758 -35.8758 -35.8701 -35.8701 -35.8700 -35.8700 -28.3507 -28.3507 -28.3480 -28.3480 -28.3480 -28.3480 -9.6716 -9.6710 -9.6688 -9.6688 -9.6591 -9.6591 -9.3154 -9.3154 -9.3109 -9.3108 -9.3052 -9.3052 -9.2867 -9.2867 -9.2731 -9.2731 -9.2494 -9.2493 -5.3872 -5.3834 -5.3765 -5.3765 -5.3614 -5.3614 -5.3544 -5.3505 -5.3505 -5.3498 -5.3400 -5.3400 -2.8830 -2.8830 -2.8662 -2.8662 -2.8468 -2.8446 -2.8409 -2.8409 -2.8057 -2.8057 -2.8020 -2.7977 -2.7682 -2.7682 -2.7660 -2.7660 -2.7532 -2.7508 3.5869 3.5869 4.5536 4.5536 4.5680 4.5688 8.1216 8.1216 8.5858 8.7434 8.7434 8.7836 9.0645 9.0645 9.1121 9.1550 9.3126 9.3126 9.5239 9.5574 9.6134 9.6134 9.7667 9.7667 9.7997 9.8131 9.8741 9.8872 9.8872 9.9651 9.9651 9.9837 10.1625 10.1625 10.2117 10.2417 10.4552 10.4552 10.8718 10.8718 11.0336 11.0336 11.1280 11.4238 11.4238 11.6232 11.8462 12.0933 12.0933 12.2296 12.7355 12.7355 13.5350 13.5350 14.6261 14.6261 15.0121 15.0452 15.4151 15.4151 15.4450 15.4697 15.6483 15.6680 15.6680 15.6887 15.6887 15.7026 16.0692 16.0692 16.0710 16.1177 16.4080 16.4080 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 10667 PWs) bands (ev): -72.0336 -72.0336 -71.5008 -71.5008 -71.5008 -71.5008 -40.8704 -40.8704 -40.3350 -40.3350 -40.3349 -40.3349 -36.4388 -36.4388 -36.3763 -36.3763 -35.8764 -35.8764 -35.8761 -35.8761 -35.8679 -35.8679 -35.8678 -35.8678 -28.3561 -28.3561 -28.3534 -28.3533 -28.3529 -28.3529 -9.6530 -9.6524 -9.6505 -9.6498 -9.6347 -9.6346 -9.3010 -9.2998 -9.2972 -9.2957 -9.2763 -9.2759 -9.2460 -9.2458 -9.2392 -9.2386 -9.2354 -9.2350 -5.3977 -5.3975 -5.3957 -5.3954 -5.3779 -5.3778 -5.3578 -5.3572 -5.3503 -5.3494 -5.3454 -5.3450 -2.8999 -2.8998 -2.8738 -2.8737 -2.8573 -2.8571 -2.8440 -2.8439 -2.8328 -2.8328 -2.7965 -2.7963 -2.7921 -2.7919 -2.7789 -2.7780 -2.7735 -2.7731 2.4742 2.4742 3.8849 3.8863 4.0097 4.0112 7.8556 7.8575 8.5163 8.5410 8.8610 8.8879 9.1667 9.1675 9.2546 9.2561 9.4039 9.4075 9.4639 9.4806 9.5644 9.5690 9.6093 9.6517 9.7941 9.8053 9.8515 9.8519 9.9614 10.0192 10.0668 10.0754 10.1664 10.1761 10.1951 10.2002 10.3179 10.3278 10.3446 10.4331 10.8756 11.0035 11.2141 11.3151 12.2247 12.3055 13.0285 13.1566 13.8032 13.8141 14.3618 14.5633 14.7506 14.8279 15.0040 15.0120 15.0570 15.0786 15.2186 15.2573 15.3628 15.4804 15.4869 15.6654 16.0810 16.0823 16.1913 16.2198 16.3734 16.3790 16.6501 16.6684 16.9701 16.9796 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2886 ( 10664 PWs) bands (ev): -72.0336 -72.0336 -71.5008 -71.5008 -71.5008 -71.5008 -40.8705 -40.8705 -40.3351 -40.3351 -40.3350 -40.3350 -36.4393 -36.4393 -36.3763 -36.3763 -35.8763 -35.8763 -35.8760 -35.8760 -35.8683 -35.8683 -35.8682 -35.8682 -28.3550 -28.3550 -28.3524 -28.3524 -28.3520 -28.3519 -9.6559 -9.6552 -9.6531 -9.6526 -9.6388 -9.6387 -9.3005 -9.2995 -9.2954 -9.2939 -9.2792 -9.2784 -9.2584 -9.2581 -9.2486 -9.2481 -9.2452 -9.2450 -5.3964 -5.3924 -5.3921 -5.3895 -5.3749 -5.3749 -5.3601 -5.3544 -5.3505 -5.3497 -5.3445 -5.3432 -2.8942 -2.8933 -2.8655 -2.8640 -2.8533 -2.8529 -2.8465 -2.8454 -2.8279 -2.8269 -2.7983 -2.7967 -2.7931 -2.7929 -2.7786 -2.7760 -2.7721 -2.7716 2.6517 2.6517 3.9868 3.9890 4.0994 4.1021 8.0541 8.0577 8.4764 8.5740 8.8410 8.8592 9.0905 9.1458 9.2573 9.3218 9.4291 9.4571 9.5080 9.5425 9.6144 9.6535 9.6818 9.7057 9.7584 9.7732 9.8171 9.9539 10.0040 10.0113 10.0307 10.0765 10.1416 10.1456 10.1761 10.2143 10.2457 10.3106 10.3633 10.4735 10.9586 11.1431 11.3448 11.4570 12.0748 12.1211 12.6339 12.7145 13.3116 13.3927 14.0215 14.0391 14.1830 14.2994 14.6597 14.7566 14.9483 15.0200 15.2683 15.3746 15.3942 15.4716 15.6056 15.6487 15.7888 15.8121 16.0995 16.1303 16.2867 16.3148 16.4784 16.5521 16.8026 16.8074 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 0.0690 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 k = 0.0000 0.2887 0.5772 ( 10708 PWs) bands (ev): -72.0336 -72.0336 -71.5008 -71.5008 -71.5008 -71.5008 -40.8708 -40.8708 -40.3353 -40.3353 -40.3353 -40.3353 -36.4405 -36.4405 -36.3762 -36.3761 -35.8762 -35.8762 -35.8759 -35.8759 -35.8692 -35.8692 -35.8692 -35.8692 -28.3524 -28.3524 -28.3502 -28.3501 -28.3498 -28.3498 -9.6637 -9.6630 -9.6604 -9.6603 -9.6496 -9.6496 -9.3042 -9.3034 -9.2967 -9.2950 -9.2916 -9.2904 -9.2825 -9.2817 -9.2670 -9.2661 -9.2534 -9.2529 -5.3920 -5.3836 -5.3830 -5.3822 -5.3686 -5.3684 -5.3590 -5.3524 -5.3513 -5.3496 -5.3418 -5.3400 -2.8852 -2.8847 -2.8596 -2.8582 -2.8531 -2.8473 -2.8422 -2.8420 -2.8167 -2.8161 -2.8040 -2.7975 -2.7835 -2.7833 -2.7700 -2.7694 -2.7675 -2.7644 3.1253 3.1254 4.2462 4.2490 4.3280 4.3317 8.3782 8.5250 8.5586 8.6121 8.7276 8.7495 9.0642 9.1042 9.2039 9.2679 9.3754 9.4034 9.4932 9.5185 9.6200 9.6565 9.7053 9.7324 9.7972 9.8290 9.9233 9.9676 9.9941 10.0342 10.0602 10.0952 10.1083 10.1642 10.2213 10.3038 10.3336 10.3530 10.5291 10.6288 10.8947 10.9404 11.1917 11.4712 11.6305 11.7689 12.3585 12.4470 12.5697 12.6944 13.0524 13.0783 13.9271 14.0123 14.2673 14.3366 14.5547 14.6092 15.2621 15.3887 15.4839 15.5262 15.6320 15.6847 15.7745 15.7914 15.9541 16.0024 16.1000 16.1280 16.2373 16.2851 16.5249 16.5660 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 0.8926 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.8659 ( 10718 PWs) bands (ev): -72.0336 -72.0336 -71.5008 -71.5008 -71.5008 -71.5008 -40.8710 -40.8710 -40.3355 -40.3355 -40.3355 -40.3355 -36.4414 -36.4414 -36.3761 -36.3760 -35.8760 -35.8760 -35.8758 -35.8758 -35.8700 -35.8700 -35.8700 -35.8700 -28.3503 -28.3503 -28.3484 -28.3484 -28.3481 -28.3481 -9.6712 -9.6708 -9.6681 -9.6677 -9.6601 -9.6599 -9.3143 -9.3140 -9.3112 -9.3110 -9.3064 -9.3060 -9.2843 -9.2835 -9.2731 -9.2716 -9.2533 -9.2528 -5.3874 -5.3837 -5.3765 -5.3760 -5.3640 -5.3638 -5.3524 -5.3521 -5.3514 -5.3481 -5.3389 -5.3382 -2.8809 -2.8807 -2.8690 -2.8682 -2.8494 -2.8460 -2.8424 -2.8420 -2.8043 -2.8040 -2.8019 -2.7985 -2.7681 -2.7676 -2.7652 -2.7650 -2.7520 -2.7509 3.6331 3.6333 4.4961 4.4983 4.5468 4.5495 8.2066 8.2116 8.4845 8.6713 8.7679 8.7846 8.8575 8.9720 9.0829 9.1048 9.3161 9.3197 9.5845 9.6115 9.6220 9.6496 9.6739 9.7394 9.7774 9.8088 9.8843 9.9159 9.9492 9.9859 10.0132 10.0825 10.1970 10.2282 10.3234 10.3879 10.5835 10.5909 10.7761 10.8343 11.0545 11.0768 11.2058 11.2708 11.4255 11.5234 12.0271 12.1122 12.2640 12.3191 12.9445 12.9562 13.2999 13.3250 13.8603 13.8785 14.4168 14.5380 15.2632 15.3176 15.5004 15.5279 15.6296 15.6447 15.7307 15.7477 15.9038 15.9211 15.9936 16.0226 16.2975 16.3099 16.7663 16.7922 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 10686 PWs) bands (ev): -72.0336 -72.0336 -71.5009 -71.5009 -71.5008 -71.5008 -40.8704 -40.8704 -40.3350 -40.3350 -40.3349 -40.3349 -36.4388 -36.4388 -36.3763 -36.3763 -35.8763 -35.8763 -35.8762 -35.8762 -35.8678 -35.8678 -35.8678 -35.8678 -28.3553 -28.3553 -28.3541 -28.3541 -28.3530 -28.3530 -9.6520 -9.6520 -9.6454 -9.6454 -9.6402 -9.6402 -9.2994 -9.2994 -9.2899 -9.2899 -9.2829 -9.2829 -9.2438 -9.2438 -9.2410 -9.2410 -9.2362 -9.2362 -5.3985 -5.3985 -5.3955 -5.3955 -5.3780 -5.3780 -5.3589 -5.3589 -5.3472 -5.3472 -5.3458 -5.3458 -2.9008 -2.9008 -2.8751 -2.8751 -2.8588 -2.8588 -2.8443 -2.8443 -2.8334 -2.8334 -2.7965 -2.7965 -2.7915 -2.7915 -2.7744 -2.7744 -2.7721 -2.7721 2.6271 2.6271 3.6736 3.6736 3.9656 3.9656 7.9648 7.9648 8.5374 8.5374 8.5963 8.5963 9.1774 9.1774 9.2859 9.2859 9.4582 9.4582 9.5110 9.5110 9.5432 9.5432 9.6035 9.6035 9.7189 9.7189 9.7906 9.7906 10.0480 10.0480 10.1118 10.1118 10.1649 10.1649 10.2255 10.2255 10.2988 10.2988 10.7672 10.7672 11.2977 11.2977 11.8574 11.8574 12.2281 12.2281 12.3085 12.3085 13.6443 13.6443 14.0032 14.0032 14.7112 14.7112 14.8718 14.8718 14.9120 14.9120 15.0556 15.0556 15.5431 15.5431 15.9215 15.9215 16.3855 16.3855 16.4601 16.4601 16.5082 16.5082 16.6547 16.6547 16.9765 16.9769 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2886 ( 10692 PWs) bands (ev): -72.0336 -72.0336 -71.5008 -71.5008 -71.5008 -71.5008 -40.8705 -40.8705 -40.3351 -40.3351 -40.3350 -40.3350 -36.4393 -36.4393 -36.3763 -36.3763 -35.8762 -35.8762 -35.8761 -35.8761 -35.8683 -35.8683 -35.8683 -35.8682 -28.3542 -28.3542 -28.3531 -28.3531 -28.3520 -28.3520 -9.6550 -9.6548 -9.6489 -9.6486 -9.6435 -9.6435 -9.2989 -9.2986 -9.2903 -9.2892 -9.2839 -9.2829 -9.2565 -9.2552 -9.2521 -9.2520 -9.2464 -9.2451 -5.3972 -5.3924 -5.3915 -5.3906 -5.3752 -5.3752 -5.3603 -5.3562 -5.3487 -5.3478 -5.3456 -5.3429 -2.8956 -2.8940 -2.8675 -2.8638 -2.8558 -2.8545 -2.8466 -2.8446 -2.8282 -2.8265 -2.7981 -2.7980 -2.7935 -2.7927 -2.7749 -2.7738 -2.7708 -2.7701 2.7918 2.7918 3.7975 3.7991 4.0590 4.0616 8.1157 8.1344 8.5454 8.5886 8.7415 8.7428 8.9719 9.0485 9.2680 9.2759 9.4500 9.5022 9.5379 9.5674 9.5966 9.6047 9.6478 9.6958 9.7170 9.7255 9.7695 9.8700 10.0066 10.0409 10.0905 10.1006 10.1226 10.1430 10.1690 10.1998 10.2240 10.2942 10.8820 10.9392 11.2790 11.2911 11.7323 11.9644 12.2828 12.3419 12.3825 12.3975 12.8019 12.8311 13.7151 13.8644 14.0067 14.0570 14.1408 14.2336 15.0176 15.0379 15.1574 15.2093 15.4813 15.6237 15.8684 15.8758 16.0029 16.0223 16.3122 16.3655 16.5382 16.5444 16.6531 16.6889 16.6928 16.7237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.5772 ( 10694 PWs) bands (ev): -72.0336 -72.0336 -71.5008 -71.5008 -71.5008 -71.5008 -40.8708 -40.8708 -40.3353 -40.3353 -40.3353 -40.3353 -36.4405 -36.4405 -36.3762 -36.3761 -35.8761 -35.8761 -35.8760 -35.8760 -35.8692 -35.8692 -35.8692 -35.8692 -28.3517 -28.3517 -28.3508 -28.3508 -28.3498 -28.3498 -9.6631 -9.6629 -9.6577 -9.6575 -9.6525 -9.6525 -9.3024 -9.3016 -9.2968 -9.2951 -9.2937 -9.2923 -9.2773 -9.2751 -9.2677 -9.2677 -9.2588 -9.2569 -5.3920 -5.3842 -5.3830 -5.3815 -5.3694 -5.3692 -5.3580 -5.3533 -5.3504 -5.3499 -5.3418 -5.3387 -2.8848 -2.8839 -2.8623 -2.8596 -2.8550 -2.8461 -2.8430 -2.8429 -2.8155 -2.8139 -2.8034 -2.7988 -2.7850 -2.7847 -2.7683 -2.7671 -2.7653 -2.7640 3.2278 3.2280 4.1158 4.1180 4.2997 4.3038 8.2809 8.4151 8.6698 8.7262 8.8070 8.8328 9.0402 9.0770 9.1514 9.1522 9.3418 9.3772 9.4431 9.4594 9.5691 9.6634 9.6842 9.7167 9.7691 9.8398 9.8933 9.9048 10.0273 10.0594 10.0653 10.0808 10.1518 10.1601 10.2157 10.2927 10.2963 10.3580 10.8349 11.0084 11.2419 11.2832 11.3245 11.5467 11.7885 11.8771 12.2134 12.2881 12.5322 12.7565 12.8381 12.8577 13.4481 13.5261 14.0680 14.1037 14.7797 14.7991 14.9201 14.9367 15.4394 15.4780 15.5836 15.5915 15.6864 15.7538 16.0166 16.0548 16.3062 16.3295 16.3930 16.3961 16.8888 16.9148 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 0.9924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.8659 ( 10716 PWs) bands (ev): -72.0336 -72.0336 -71.5008 -71.5008 -71.5008 -71.5008 -40.8710 -40.8710 -40.3355 -40.3355 -40.3355 -40.3355 -36.4414 -36.4414 -36.3761 -36.3760 -35.8760 -35.8760 -35.8759 -35.8759 -35.8700 -35.8700 -35.8700 -35.8700 -28.3498 -28.3497 -28.3489 -28.3489 -28.3481 -28.3481 -9.6711 -9.6710 -9.6661 -9.6661 -9.6614 -9.6614 -9.3131 -9.3127 -9.3105 -9.3104 -9.3088 -9.3081 -9.2809 -9.2803 -9.2700 -9.2700 -9.2590 -9.2584 -5.3877 -5.3841 -5.3764 -5.3756 -5.3658 -5.3657 -5.3535 -5.3529 -5.3498 -5.3469 -5.3381 -5.3366 -2.8780 -2.8778 -2.8719 -2.8707 -2.8520 -2.8471 -2.8437 -2.8433 -2.8037 -2.8036 -2.8008 -2.7985 -2.7698 -2.7695 -2.7623 -2.7621 -2.7508 -2.7506 3.6868 3.6871 4.4271 4.4281 4.5328 4.5351 8.2844 8.2959 8.4071 8.5929 8.6923 8.7689 8.8227 8.9760 8.9986 9.0798 9.3512 9.3612 9.5618 9.5910 9.6100 9.6792 9.7162 9.7546 9.7693 9.7815 9.8540 9.9653 9.9775 9.9822 10.0666 10.0965 10.3494 10.3654 10.4317 10.4379 10.4852 10.5878 10.8599 10.8624 10.9704 10.9958 11.3475 11.4229 11.6330 11.6654 11.7328 11.8341 12.5696 12.6096 12.9598 13.0154 13.0758 13.1381 13.7285 13.7351 14.1195 14.1298 14.8000 14.8027 15.1577 15.1742 15.6409 15.6614 15.8016 15.8296 15.8855 15.8874 16.3713 16.3748 16.4062 16.4113 17.0567 17.0777 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 0.8932 0.3057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 10640 PWs) bands (ev): -72.0336 -72.0336 -71.5008 -71.5008 -71.5008 -71.5008 -40.8704 -40.8704 -40.3349 -40.3349 -40.3349 -40.3349 -36.4388 -36.4388 -36.3763 -36.3763 -35.8763 -35.8763 -35.8762 -35.8762 -35.8678 -35.8678 -35.8678 -35.8678 -28.3553 -28.3553 -28.3541 -28.3541 -28.3530 -28.3530 -9.6513 -9.6513 -9.6466 -9.6466 -9.6397 -9.6397 -9.2984 -9.2984 -9.2917 -9.2917 -9.2821 -9.2821 -9.2440 -9.2440 -9.2409 -9.2409 -9.2362 -9.2362 -5.3984 -5.3984 -5.3953 -5.3953 -5.3779 -5.3779 -5.3587 -5.3587 -5.3475 -5.3475 -5.3454 -5.3454 -2.9007 -2.9007 -2.8748 -2.8748 -2.8587 -2.8587 -2.8442 -2.8442 -2.8334 -2.8334 -2.7963 -2.7963 -2.7911 -2.7911 -2.7743 -2.7743 -2.7722 -2.7722 2.6225 2.6225 3.7535 3.7535 3.8827 3.8827 8.0930 8.0930 8.3674 8.3674 8.6493 8.6493 9.1780 9.1780 9.2744 9.2744 9.4540 9.4540 9.5242 9.5242 9.5397 9.5397 9.6088 9.6088 9.7023 9.7023 9.8215 9.8215 10.0542 10.0542 10.1298 10.1298 10.1829 10.1829 10.2709 10.2709 10.3438 10.3438 10.5461 10.5461 11.2084 11.2084 11.7356 11.7356 12.2615 12.2615 12.6892 12.6892 13.6771 13.6771 14.2901 14.2901 14.3938 14.3938 14.7490 14.7490 14.9024 14.9024 15.0475 15.0475 15.5830 15.5830 15.7522 15.7522 16.2677 16.2677 16.4969 16.4969 16.6084 16.6084 16.6637 16.6637 16.7012 16.7012 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 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2886 ( 10682 PWs) bands (ev): -72.0336 -72.0336 -71.5008 -71.5008 -71.5008 -71.5008 -40.8705 -40.8705 -40.3351 -40.3351 -40.3350 -40.3350 -36.4393 -36.4393 -36.3763 -36.3763 -35.8762 -35.8762 -35.8761 -35.8761 -35.8683 -35.8683 -35.8682 -35.8682 -28.3542 -28.3542 -28.3531 -28.3531 -28.3520 -28.3520 -9.6546 -9.6543 -9.6497 -9.6495 -9.6432 -9.6431 -9.2984 -9.2974 -9.2916 -9.2911 -9.2830 -9.2825 -9.2563 -9.2557 -9.2521 -9.2512 -9.2460 -9.2458 -5.3972 -5.3919 -5.3919 -5.3906 -5.3752 -5.3752 -5.3602 -5.3563 -5.3484 -5.3483 -5.3450 -5.3434 -2.8952 -2.8943 -2.8673 -2.8636 -2.8557 -2.8553 -2.8459 -2.8449 -2.8279 -2.8270 -2.7981 -2.7980 -2.7929 -2.7928 -2.7741 -2.7740 -2.7711 -2.7706 2.7877 2.7877 3.8693 3.8702 3.9861 3.9879 8.2565 8.2754 8.3841 8.4488 8.7136 8.7254 9.0574 9.1131 9.1964 9.2450 9.4683 9.5017 9.5486 9.5592 9.5899 9.6054 9.6729 9.6833 9.7052 9.7477 9.8141 9.8457 10.0146 10.0164 10.1091 10.1127 10.1438 10.1555 10.2046 10.2438 10.3705 10.3989 10.5634 10.5754 11.2844 11.2958 11.7230 11.8751 12.3042 12.3340 12.4852 12.5308 12.9293 13.0249 13.7992 13.8951 13.9737 14.0712 14.4070 14.4788 14.6260 14.6544 14.9194 14.9737 15.6862 15.7356 15.9669 15.9789 16.0636 16.0638 16.3160 16.3438 16.4080 16.4477 16.5573 16.6098 16.7552 16.7613 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 0.9998 0.9931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.5772 ( 10700 PWs) bands (ev): -72.0336 -72.0336 -71.5008 -71.5008 -71.5008 -71.5008 -40.8708 -40.8708 -40.3353 -40.3353 -40.3353 -40.3353 -36.4405 -36.4405 -36.3762 -36.3761 -35.8761 -35.8761 -35.8760 -35.8760 -35.8692 -35.8692 -35.8692 -35.8692 -28.3518 -28.3517 -28.3508 -28.3507 -28.3499 -28.3499 -9.6630 -9.6628 -9.6579 -9.6576 -9.6525 -9.6524 -9.3020 -9.3007 -9.2975 -9.2967 -9.2928 -9.2926 -9.2774 -9.2752 -9.2677 -9.2665 -9.2586 -9.2578 -5.3921 -5.3836 -5.3832 -5.3820 -5.3695 -5.3693 -5.3577 -5.3522 -5.3515 -5.3501 -5.3411 -5.3394 -2.8847 -2.8842 -2.8612 -2.8600 -2.8554 -2.8466 -2.8431 -2.8429 -2.8150 -2.8144 -2.8034 -2.7990 -2.7848 -2.7845 -2.7676 -2.7673 -2.7651 -2.7647 3.2252 3.2254 4.1660 4.1668 4.2511 4.2534 8.3273 8.5094 8.6295 8.6331 8.7275 8.8127 9.0644 9.1091 9.1596 9.1962 9.3036 9.3541 9.4552 9.5104 9.5819 9.5856 9.7148 9.7476 9.7815 9.8245 9.8985 9.9615 9.9938 10.0533 10.0712 10.0805 10.1721 10.1828 10.2704 10.2729 10.4633 10.4921 10.6618 10.6826 11.0439 11.1126 11.4765 11.7708 11.8629 11.9072 12.1079 12.2686 12.5923 12.6846 12.8267 12.9203 13.3682 13.4369 14.4594 14.4730 14.6524 14.6947 15.0777 15.1046 15.1599 15.1927 15.5681 15.5710 15.9419 15.9498 15.9995 16.0253 16.0904 16.1351 16.2612 16.2733 16.8604 16.8870 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 0.6121 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.8659 ( 10684 PWs) bands (ev): -72.0335 -72.0335 -71.5008 -71.5008 -71.5008 -71.5008 -40.8710 -40.8710 -40.3355 -40.3355 -40.3355 -40.3355 -36.4414 -36.4414 -36.3761 -36.3760 -35.8760 -35.8760 -35.8759 -35.8759 -35.8700 -35.8700 -35.8700 -35.8700 -28.3498 -28.3498 -28.3489 -28.3489 -28.3481 -28.3481 -9.6712 -9.6711 -9.6660 -9.6659 -9.6615 -9.6614 -9.3125 -9.3125 -9.3111 -9.3111 -9.3085 -9.3079 -9.2813 -9.2804 -9.2694 -9.2690 -9.2594 -9.2590 -5.3876 -5.3839 -5.3762 -5.3757 -5.3658 -5.3656 -5.3531 -5.3528 -5.3497 -5.3469 -5.3376 -5.3369 -2.8783 -2.8779 -2.8712 -2.8703 -2.8521 -2.8472 -2.8435 -2.8432 -2.8030 -2.8027 -2.8015 -2.7994 -2.7694 -2.7693 -2.7622 -2.7620 -2.7508 -2.7505 3.6857 3.6859 4.4548 4.4548 4.5066 4.5076 8.3058 8.3174 8.3901 8.5825 8.7074 8.7147 8.8236 8.9573 9.0302 9.0391 9.3583 9.3621 9.5634 9.5961 9.6316 9.6411 9.7348 9.7541 9.7692 9.7977 9.9046 9.9667 9.9866 9.9927 10.0203 10.0869 10.3209 10.3589 10.5255 10.5360 10.6160 10.6169 10.7924 10.8280 11.0474 11.0936 11.2235 11.2480 11.3475 11.4056 11.8312 11.8637 12.7478 12.8080 12.9963 12.9982 13.1678 13.2156 13.6300 13.6924 14.0109 14.0603 14.9781 14.9922 15.2269 15.2287 15.3928 15.4006 15.8009 15.8114 16.0153 16.0155 16.2730 16.2786 16.4174 16.4206 17.1202 17.1219 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.5985 ev ! total energy = -1409.13091398 Ry Harris-Foulkes estimate = -1409.13091398 Ry estimated scf accuracy < 6.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -579.95196710 Ry hartree contribution = 354.80479124 Ry xc contribution = -226.40844107 Ry ewald contribution = -957.57510026 Ry smearing contrib. (-TS) = -0.00019680 Ry convergence has been achieved in 13 iterations Writing output data file CaPdPb.save init_run : 10.43s CPU 12.64s WALL ( 1 calls) electrons : 243.68s CPU 255.42s WALL ( 1 calls) Called by init_run: wfcinit : 8.23s CPU 10.16s WALL ( 1 calls) potinit : 0.12s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 212.28s CPU 220.89s WALL ( 13 calls) sum_band : 26.74s CPU 28.33s WALL ( 13 calls) v_of_rho : 0.21s CPU 0.22s WALL ( 14 calls) v_h : 0.01s CPU 0.02s WALL ( 14 calls) v_xc : 0.20s CPU 0.20s WALL ( 14 calls) newd : 3.77s CPU 4.17s WALL ( 14 calls) mix_rho : 0.15s CPU 0.15s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.20s WALL ( 432 calls) cegterg : 208.02s CPU 216.62s WALL ( 208 calls) Called by sum_band: sum_band:bec : 2.53s CPU 2.57s WALL ( 208 calls) addusdens : 2.52s CPU 2.95s WALL ( 13 calls) Called by *egterg: h_psi : 113.76s CPU 120.18s WALL ( 1186 calls) s_psi : 8.68s CPU 8.71s WALL ( 1186 calls) g_psi : 0.15s CPU 0.14s WALL ( 962 calls) cdiaghg : 75.86s CPU 75.85s WALL ( 1170 calls) cegterg:over : 5.27s CPU 5.76s WALL ( 962 calls) cegterg:upda : 2.63s CPU 2.81s WALL ( 962 calls) cegterg:last : 1.05s CPU 1.10s WALL ( 208 calls) Called by h_psi: h_psi:vloc : 103.31s CPU 108.51s WALL ( 1186 calls) h_psi:vnl : 10.38s CPU 11.56s WALL ( 1186 calls) add_vuspsi : 6.90s CPU 7.25s WALL ( 1186 calls) General routines calbec : 4.82s CPU 5.84s WALL ( 1394 calls) fft : 0.55s CPU 0.60s WALL ( 418 calls) ffts : 0.07s CPU 0.06s WALL ( 108 calls) fftw : 122.24s CPU 124.03s WALL ( 396616 calls) interpolate : 0.19s CPU 0.20s WALL ( 108 calls) Parallel routines fft_scatter : 113.97s CPU 70.39s WALL ( 397142 calls) PWSCF : 4m22.41s CPU 4m52.72s WALL This run was terminated on: 20:32:30 29Nov2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=