Program PWSCF v.5.1.1 starts on 16Jul2015 at 16:35:52 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 51 20 6 4759 1230 200 Max 52 21 7 4766 1273 209 Sum 1643 669 203 152399 40137 6531 bravais-lattice index = 14 lattice parameter (alat) = 6.3306 a.u. unit-cell volume = 951.6698 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 448.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.330582 celldm(2)= 1.140299 celldm(3)= 3.289552 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 1.140299 0.000000 ) a(3) = ( 0.000000 0.000000 3.289552 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.876963 -0.000000 ) b(3) = ( 0.000000 0.000000 0.303993 ) PseudoPot. # 1 for Cl read from file: /home/autes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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: /home/autes/Pseudo/Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: c739162b63f03a64c3c1b37175d261f3 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 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 Cl 7.00 35.45300 Cl( 1.00) Pd 10.00 106.42000 Pd( 1.00) 4 Sym. Ops., with inversion, found (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] 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 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0079365 k( 2) = ( 0.0000000 0.0000000 0.1013309), wk = 0.0158730 k( 3) = ( 0.0000000 0.1461606 -0.0000000), wk = 0.0158730 k( 4) = ( 0.0000000 0.1461606 0.1013309), wk = 0.0158730 k( 5) = ( 0.0000000 0.2923211 -0.0000000), wk = 0.0158730 k( 6) = ( 0.0000000 0.2923211 0.1013309), wk = 0.0158730 k( 7) = ( 0.0000000 -0.4384817 0.0000000), wk = 0.0079365 k( 8) = ( 0.0000000 -0.4384817 0.1013309), wk = 0.0158730 k( 9) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0158730 k( 10) = ( 0.1428571 -0.0000000 0.1013309), wk = 0.0317460 k( 11) = ( 0.1428571 0.1461606 -0.0000000), wk = 0.0317460 k( 12) = ( 0.1428571 0.1461606 0.1013309), wk = 0.0317460 k( 13) = ( 0.1428571 0.2923211 -0.0000000), wk = 0.0317460 k( 14) = ( 0.1428571 0.2923211 0.1013309), wk = 0.0317460 k( 15) = ( 0.1428571 -0.4384817 0.0000000), wk = 0.0158730 k( 16) = ( 0.1428571 -0.4384817 0.1013309), wk = 0.0317460 k( 17) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0158730 k( 18) = ( 0.2857143 -0.0000000 0.1013309), wk = 0.0317460 k( 19) = ( 0.2857143 0.1461606 -0.0000000), wk = 0.0317460 k( 20) = ( 0.2857143 0.1461606 0.1013309), wk = 0.0317460 k( 21) = ( 0.2857143 0.2923211 -0.0000000), wk = 0.0317460 k( 22) = ( 0.2857143 0.2923211 0.1013309), wk = 0.0317460 k( 23) = ( 0.2857143 -0.4384817 0.0000000), wk = 0.0158730 k( 24) = ( 0.2857143 -0.4384817 0.1013309), wk = 0.0317460 k( 25) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0158730 k( 26) = ( 0.4285714 -0.0000000 0.1013309), wk = 0.0317460 k( 27) = ( 0.4285714 0.1461606 -0.0000000), wk = 0.0317460 k( 28) = ( 0.4285714 0.1461606 0.1013309), wk = 0.0317460 k( 29) = ( 0.4285714 0.2923211 -0.0000000), wk = 0.0317460 k( 30) = ( 0.4285714 0.2923211 0.1013309), wk = 0.0317460 k( 31) = ( 0.4285714 -0.4384817 0.0000000), wk = 0.0158730 k( 32) = ( 0.4285714 -0.4384817 0.1013309), wk = 0.0317460 k( 33) = ( 0.0000000 0.1461606 -0.1013309), wk = 0.0158730 k( 34) = ( 0.0000000 0.2923211 -0.1013309), wk = 0.0158730 k( 35) = ( -0.1428571 0.1461606 -0.1013309), wk = 0.0317460 k( 36) = ( -0.1428571 0.2923211 -0.1013309), wk = 0.0317460 k( 37) = ( -0.2857143 0.1461606 -0.1013309), wk = 0.0317460 k( 38) = ( -0.2857143 0.2923211 -0.1013309), wk = 0.0317460 k( 39) = ( -0.4285714 0.1461606 -0.1013309), wk = 0.0317460 k( 40) = ( -0.4285714 0.2923211 -0.1013309), wk = 0.0317460 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0079365 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0158730 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0158730 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0158730 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0158730 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0158730 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0079365 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0158730 k( 9) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0158730 k( 10) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0317460 k( 11) = ( 0.1428571 0.1666667 0.0000000), wk = 0.0317460 k( 12) = ( 0.1428571 0.1666667 0.3333333), wk = 0.0317460 k( 13) = ( 0.1428571 0.3333333 0.0000000), wk = 0.0317460 k( 14) = ( 0.1428571 0.3333333 0.3333333), wk = 0.0317460 k( 15) = ( 0.1428571 -0.5000000 0.0000000), wk = 0.0158730 k( 16) = ( 0.1428571 -0.5000000 0.3333333), wk = 0.0317460 k( 17) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0158730 k( 18) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0317460 k( 19) = ( 0.2857143 0.1666667 0.0000000), wk = 0.0317460 k( 20) = ( 0.2857143 0.1666667 0.3333333), wk = 0.0317460 k( 21) = ( 0.2857143 0.3333333 0.0000000), wk = 0.0317460 k( 22) = ( 0.2857143 0.3333333 0.3333333), wk = 0.0317460 k( 23) = ( 0.2857143 -0.5000000 -0.0000000), wk = 0.0158730 k( 24) = ( 0.2857143 -0.5000000 0.3333333), wk = 0.0317460 k( 25) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0158730 k( 26) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0317460 k( 27) = ( 0.4285714 0.1666667 -0.0000000), wk = 0.0317460 k( 28) = ( 0.4285714 0.1666667 0.3333333), wk = 0.0317460 k( 29) = ( 0.4285714 0.3333333 0.0000000), wk = 0.0317460 k( 30) = ( 0.4285714 0.3333333 0.3333333), wk = 0.0317460 k( 31) = ( 0.4285714 -0.5000000 -0.0000000), wk = 0.0158730 k( 32) = ( 0.4285714 -0.5000000 0.3333333), wk = 0.0317460 k( 33) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0158730 k( 34) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0158730 k( 35) = ( -0.1428571 0.1666667 -0.3333333), wk = 0.0317460 k( 36) = ( -0.1428571 0.3333333 -0.3333333), wk = 0.0317460 k( 37) = ( -0.2857143 0.1666667 -0.3333333), wk = 0.0317460 k( 38) = ( -0.2857143 0.3333333 -0.3333333), wk = 0.0317460 k( 39) = ( -0.4285714 0.1666667 -0.3333333), wk = 0.0317460 k( 40) = ( -0.4285714 0.3333333 -0.3333333), wk = 0.0317460 Dense grid: 152399 G-vectors FFT dimensions: ( 45, 50, 144) Smooth grid: 40137 G-vectors FFT dimensions: ( 27, 32, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 336, 58) NL pseudopotentials 0.52 Mb ( 168, 204) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.04 Mb ( 4759) G-vector shells 0.02 Mb ( 2405) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.19 Mb ( 336, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.36 Mb ( 204, 2, 58) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 47.99883, renormalised to 48.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 55.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.13E-04, avg # of iterations = 2.0 total cpu time spent up to now is 21.2 secs total energy = -274.05092154 Ry Harris-Foulkes estimate = -274.19490583 Ry estimated scf accuracy < 0.36823759 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.67E-04, avg # of iterations = 2.0 total cpu time spent up to now is 28.7 secs total energy = -274.10765765 Ry Harris-Foulkes estimate = -274.12601481 Ry estimated scf accuracy < 0.06845593 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 2.7 total cpu time spent up to now is 35.8 secs total energy = -274.10550476 Ry Harris-Foulkes estimate = -274.11374870 Ry estimated scf accuracy < 0.02349406 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.89E-05, avg # of iterations = 3.5 total cpu time spent up to now is 44.0 secs total energy = -274.10761028 Ry Harris-Foulkes estimate = -274.10807330 Ry estimated scf accuracy < 0.00230576 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.80E-06, avg # of iterations = 6.3 total cpu time spent up to now is 53.1 secs total energy = -274.10737865 Ry Harris-Foulkes estimate = -274.10780450 Ry estimated scf accuracy < 0.00092537 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.93E-06, avg # of iterations = 2.7 total cpu time spent up to now is 61.8 secs total energy = -274.10766168 Ry Harris-Foulkes estimate = -274.10765327 Ry estimated scf accuracy < 0.00011059 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.30E-07, avg # of iterations = 1.2 total cpu time spent up to now is 68.3 secs total energy = -274.10766695 Ry Harris-Foulkes estimate = -274.10766772 Ry estimated scf accuracy < 0.00003702 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.71E-08, avg # of iterations = 2.0 total cpu time spent up to now is 76.4 secs total energy = -274.10768619 Ry Harris-Foulkes estimate = -274.10767672 Ry estimated scf accuracy < 0.00000155 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.24E-09, avg # of iterations = 1.9 total cpu time spent up to now is 83.4 secs total energy = -274.10769086 Ry Harris-Foulkes estimate = -274.10768632 Ry estimated scf accuracy < 0.00000128 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.67E-09, avg # of iterations = 1.0 total cpu time spent up to now is 89.8 secs total energy = -274.10769299 Ry Harris-Foulkes estimate = -274.10769089 Ry estimated scf accuracy < 0.00000060 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-09, avg # of iterations = 2.0 total cpu time spent up to now is 98.0 secs total energy = -274.10769431 Ry Harris-Foulkes estimate = -274.10769315 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.40E-11, avg # of iterations = 2.0 total cpu time spent up to now is 105.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5035 PWs) bands (ev): -11.4909 -11.4909 -11.2566 -11.2566 -10.8437 -10.8437 -10.5499 -10.5499 -1.6145 -1.6145 -1.0459 -1.0459 -1.0189 -1.0189 -0.9448 -0.9448 0.7173 0.7173 0.8110 0.8110 1.1073 1.1073 1.7364 1.7364 1.8384 1.8384 1.9591 1.9591 2.1434 2.1434 2.2437 2.2437 2.2740 2.2740 2.3401 2.3401 2.8878 2.8878 2.9091 2.9091 3.2639 3.2639 3.3688 3.3688 4.0654 4.0654 4.2476 4.2476 5.6069 5.6069 5.9064 5.9064 8.7580 8.7580 10.0802 10.0802 10.3130 10.3130 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 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 0.1013 ( 5001 PWs) bands (ev): -11.4476 -11.4476 -11.3373 -11.3373 -10.7483 -10.7483 -10.6083 -10.6083 -1.4890 -1.4890 -1.1987 -1.1987 -1.0138 -1.0138 -0.9788 -0.9788 0.7018 0.7018 0.7613 0.7613 1.4189 1.4189 1.7982 1.7982 1.8668 1.8668 1.9250 1.9250 1.9784 1.9784 2.1449 2.1449 2.2872 2.2872 2.3054 2.3054 2.8959 2.8959 2.9060 2.9060 3.2908 3.2908 3.3431 3.3431 4.1172 4.1172 4.2082 4.2082 5.6832 5.6832 5.8328 5.8328 9.0490 9.0490 9.7479 9.7479 10.2565 10.2565 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1462-0.0000 ( 5007 PWs) bands (ev): -11.4363 -11.4363 -11.2301 -11.2301 -10.8103 -10.8103 -10.5551 -10.5551 -1.5689 -1.5689 -1.0918 -1.0918 -1.0217 -1.0217 -0.9590 -0.9590 0.5429 0.5429 0.6214 0.6214 1.3492 1.3492 1.4551 1.4551 1.6742 1.6742 1.7949 1.7949 1.9721 1.9721 2.1775 2.1775 2.2479 2.2479 2.2855 2.2855 2.8970 2.8970 2.9057 2.9057 3.5143 3.5143 3.5409 3.5409 4.0449 4.0449 4.1813 4.1813 5.6311 5.6311 5.8921 5.8921 9.1780 9.1780 10.1879 10.1879 10.7805 10.7805 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1462 0.1013 ( 5012 PWs) bands (ev): -11.3971 -11.3971 -11.2990 -11.2990 -10.7292 -10.7292 -10.6067 -10.6067 -1.4659 -1.4659 -1.2291 -1.2291 -1.0100 -1.0100 -0.9803 -0.9803 0.6119 0.6119 0.6744 0.6744 1.2176 1.2176 1.4240 1.4240 1.7921 1.7921 1.8714 1.8714 1.9291 1.9291 2.1255 2.1255 2.2500 2.2500 2.2703 2.2703 2.8991 2.8991 2.9037 2.9037 3.5119 3.5119 3.5306 3.5306 4.0779 4.0779 4.1479 4.1479 5.6975 5.6975 5.8279 5.8279 9.3974 9.3974 9.9031 9.9031 10.8401 10.8401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2923-0.0000 ( 5014 PWs) bands (ev): -11.3095 -11.3095 -11.1862 -11.1862 -10.7307 -10.7307 -10.5828 -10.5828 -1.4894 -1.4894 -1.2529 -1.2529 -1.0094 -1.0094 -0.9761 -0.9761 0.3559 0.3559 0.4218 0.4218 0.8839 0.8839 0.9146 0.9146 1.6497 1.6497 1.8843 1.8843 1.9298 1.9298 2.0428 2.0428 2.2300 2.2300 2.2569 2.2569 2.8471 2.8471 2.8557 2.8557 3.7454 3.7454 3.8429 3.8429 4.1162 4.1162 4.1537 4.1537 5.6973 5.6973 5.8501 5.8501 10.0555 10.0555 10.1274 10.1274 11.2630 11.2630 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2923 0.1013 ( 5003 PWs) bands (ev): -11.2837 -11.2837 -11.2233 -11.2233 -10.6874 -10.6874 -10.6147 -10.6147 -1.4365 -1.4365 -1.3192 -1.3192 -1.0016 -1.0016 -0.9851 -0.9851 0.4366 0.4366 0.5231 0.5231 0.7135 0.7135 0.8200 0.8200 1.7825 1.7825 1.8958 1.8958 1.9498 1.9498 2.0215 2.0215 2.2249 2.2249 2.2387 2.2387 2.8489 2.8489 2.8535 2.8535 3.7418 3.7418 3.7958 3.7958 4.1364 4.1364 4.1560 4.1560 5.7361 5.7361 5.8124 5.8124 10.0516 10.0516 10.1183 10.1183 11.4022 11.4023 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4385 0.0000 ( 5004 PWs) bands (ev): -11.2027 -11.2027 -11.2027 -11.2027 -10.6452 -10.6452 -10.6452 -10.6452 -1.4085 -1.4085 -1.4085 -1.4085 -0.9927 -0.9927 -0.9927 -0.9927 0.3988 0.3988 0.3988 0.3988 0.5570 0.5570 0.5570 0.5570 1.7770 1.7770 1.7770 1.7770 2.0025 2.0025 2.0026 2.0026 2.2304 2.2304 2.2305 2.2305 2.8184 2.8184 2.8184 2.8184 3.8920 3.8920 3.8920 3.8920 4.1993 4.1993 4.1993 4.1993 5.7809 5.7809 5.7809 5.7809 10.1968 10.1968 10.1969 10.1969 11.3577 11.3577 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4385 0.1013 ( 5006 PWs) bands (ev): -11.2027 -11.2027 -11.2027 -11.2027 -10.6452 -10.6452 -10.6452 -10.6452 -1.4060 -1.4060 -1.4060 -1.4060 -0.9927 -0.9927 -0.9927 -0.9927 0.3496 0.3496 0.3496 0.3496 0.5972 0.5972 0.5972 0.5972 1.8043 1.8043 1.8043 1.8043 2.0056 2.0056 2.0056 2.0056 2.2209 2.2209 2.2209 2.2209 2.8173 2.8173 2.8174 2.8174 3.8468 3.8468 3.8469 3.8469 4.2251 4.2251 4.2251 4.2251 5.7811 5.7811 5.7811 5.7811 10.2669 10.2669 10.2669 10.2669 11.2829 11.2829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 4997 PWs) bands (ev): -11.3712 -11.3712 -11.1516 -11.1516 -10.8288 -10.8288 -10.5668 -10.5668 -1.3631 -1.3631 -1.1234 -1.1234 -1.0014 -1.0014 -0.7829 -0.7829 0.6064 0.6064 0.8194 0.8194 0.9002 0.9002 0.9681 0.9681 1.3737 1.3737 1.6624 1.6624 1.9724 1.9724 2.0383 2.0383 2.7021 2.7021 2.9249 2.9249 3.0781 3.0781 3.1433 3.1433 3.3680 3.3680 3.4295 3.4295 3.9215 3.9215 4.0737 4.0737 5.3604 5.3604 5.4271 5.4271 9.4036 9.4036 10.4538 10.4538 10.5024 10.5024 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1013 ( 5014 PWs) bands (ev): -11.3315 -11.3315 -11.2293 -11.2293 -10.7407 -10.7407 -10.6172 -10.6172 -1.3059 -1.3059 -1.1857 -1.1857 -0.9521 -0.9521 -0.8386 -0.8386 0.6504 0.6504 0.7642 0.7642 0.8827 0.8827 0.9252 0.9252 1.5355 1.5355 1.7045 1.7045 1.9083 1.9083 1.9399 1.9399 2.7927 2.7927 2.8994 2.8994 3.0656 3.0656 3.1572 3.1572 3.3658 3.3658 3.4254 3.4254 3.9574 3.9574 4.0353 4.0353 5.3572 5.3572 5.3890 5.3890 9.6421 9.6421 10.1574 10.1574 10.6536 10.6536 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1462-0.0000 ( 5007 PWs) bands (ev): -11.3183 -11.3183 -11.1250 -11.1250 -10.7977 -10.7977 -10.5702 -10.5702 -1.3176 -1.3176 -1.1176 -1.1176 -1.0055 -1.0055 -0.8441 -0.8441 0.6340 0.6340 0.7377 0.7377 0.7411 0.7411 0.8626 0.8626 1.3788 1.3788 1.4374 1.4374 1.7231 1.7231 1.9701 1.9701 2.7311 2.7311 2.9286 2.9286 3.0096 3.0096 3.1228 3.1228 3.5531 3.5531 3.5979 3.5979 3.9020 3.9020 4.0162 4.0162 5.3866 5.3866 5.4247 5.4247 9.7237 9.7237 10.4243 10.4243 11.0982 11.0982 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1462 0.1013 ( 5001 PWs) bands (ev): -11.2824 -11.2824 -11.1914 -11.1914 -10.7229 -10.7229 -10.6147 -10.6147 -1.2736 -1.2736 -1.1731 -1.1731 -0.9662 -0.9662 -0.8806 -0.8806 0.6691 0.6691 0.7488 0.7488 0.7929 0.7929 0.8234 0.8234 1.2818 1.2818 1.3657 1.3657 1.8433 1.8433 1.9650 1.9650 2.7952 2.7952 2.8975 2.8975 3.0190 3.0190 3.0984 3.0984 3.5515 3.5515 3.5892 3.5892 3.9333 3.9333 3.9914 3.9914 5.3855 5.3855 5.4043 5.4043 9.8928 9.8928 10.2499 10.2499 11.1804 11.1805 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2923-0.0000 ( 5009 PWs) bands (ev): -11.1954 -11.1954 -11.0799 -11.0799 -10.7248 -10.7248 -10.5930 -10.5930 -1.2461 -1.2461 -1.0962 -1.0962 -1.0275 -1.0275 -0.9931 -0.9931 0.4815 0.4815 0.5028 0.5028 0.7320 0.7320 0.8338 0.8338 0.8935 0.8935 0.9521 0.9521 1.7890 1.7890 1.8767 1.8767 2.7691 2.7691 2.9308 2.9308 2.9992 2.9992 3.1177 3.1177 3.7308 3.7308 3.7986 3.7986 3.9781 3.9781 4.0172 4.0172 5.4091 5.4091 5.4271 5.4271 10.2731 10.2731 10.3271 10.3271 11.7023 11.7428 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2923 0.1013 ( 5008 PWs) bands (ev): -11.1717 -11.1717 -11.1154 -11.1154 -10.6852 -10.6852 -10.6207 -10.6207 -1.2195 -1.2195 -1.1464 -1.1464 -1.0144 -1.0144 -0.9851 -0.9851 0.4851 0.4851 0.5651 0.5651 0.7467 0.7467 0.7907 0.7907 0.8459 0.8459 0.9400 0.9400 1.8088 1.8088 1.8751 1.8751 2.8203 2.8203 2.9052 2.9052 3.0162 3.0162 3.0801 3.0801 3.7428 3.7428 3.7805 3.7805 3.9918 3.9918 4.0214 4.0214 5.4032 5.4032 5.4178 5.4178 10.2819 10.2819 10.3121 10.3121 11.7055 11.7055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4385 0.0000 ( 4998 PWs) bands (ev): -11.0929 -11.0929 -11.0928 -11.0928 -10.6481 -10.6481 -10.6481 -10.6481 -1.1875 -1.1875 -1.1663 -1.1663 -1.0528 -1.0528 -1.0269 -1.0269 0.4357 0.4357 0.4407 0.4407 0.6205 0.6205 0.6361 0.6361 0.8219 0.8219 0.8280 0.8280 1.8326 1.8326 1.8332 1.8332 2.8294 2.8294 2.8569 2.8569 3.0743 3.0743 3.0762 3.0762 3.8032 3.8032 3.8123 3.8123 4.0897 4.0897 4.0954 4.0954 5.4192 5.4192 5.4253 5.4253 10.2808 10.2808 10.2896 10.2896 11.5625 11.5666 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4385 0.1013 ( 4996 PWs) bands (ev): -11.0929 -11.0929 -11.0929 -11.0929 -10.6481 -10.6481 -10.6481 -10.6481 -1.1755 -1.1755 -1.1637 -1.1637 -1.0525 -1.0525 -1.0382 -1.0382 0.3590 0.3590 0.3592 0.3592 0.7181 0.7181 0.7214 0.7214 0.8328 0.8328 0.8380 0.8380 1.7977 1.7977 1.7979 1.7979 2.8656 2.8656 2.8812 2.8812 3.0482 3.0482 3.0512 3.0512 3.8057 3.8057 3.8103 3.8103 4.1073 4.1073 4.1101 4.1101 5.4028 5.4028 5.4058 5.4058 10.3042 10.3042 10.3085 10.3085 11.5958 11.5978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 5012 PWs) bands (ev): -11.0752 -11.0752 -10.9075 -10.9075 -10.7901 -10.7901 -10.6130 -10.6130 -1.1810 -1.1810 -0.8076 -0.8076 -0.7933 -0.7933 -0.7187 -0.7187 -0.4464 -0.4464 -0.0888 -0.0888 1.1462 1.1462 1.2971 1.2971 1.2978 1.2978 1.3584 1.3584 1.4243 1.4243 1.6080 1.6080 2.9384 2.9384 3.0814 3.0814 3.1913 3.1913 3.2373 3.2373 3.5060 3.5060 3.5948 3.5948 3.6774 3.6774 3.7360 3.7360 5.0453 5.0453 5.6065 5.6065 10.2869 10.2869 10.5831 10.5831 11.5437 11.5437 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1013 ( 5014 PWs) bands (ev): -11.0475 -11.0475 -10.9738 -10.9738 -10.7214 -10.7214 -10.6430 -10.6430 -1.1386 -1.1386 -0.9991 -0.9991 -0.7245 -0.7245 -0.5824 -0.5824 -0.4245 -0.4245 -0.1903 -0.1903 1.2230 1.2230 1.2833 1.2833 1.3229 1.3229 1.3557 1.3557 1.4334 1.4334 1.5303 1.5303 2.9788 2.9788 3.0763 3.0763 3.1757 3.1757 3.1919 3.1919 3.5155 3.5155 3.5580 3.5580 3.7081 3.7081 3.7616 3.7616 5.1789 5.1789 5.4600 5.4600 10.3902 10.3902 10.5491 10.5491 11.4940 11.4940 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1462-0.0000 ( 5002 PWs) bands (ev): -11.0280 -11.0280 -10.8806 -10.8806 -10.7644 -10.7644 -10.6108 -10.6108 -1.1602 -1.1602 -0.8177 -0.8177 -0.7460 -0.7460 -0.6669 -0.6669 -0.4407 -0.4407 -0.1517 -0.1517 0.8897 0.8897 0.9109 0.9109 1.1734 1.1734 1.4185 1.4185 1.4575 1.4575 1.6058 1.6058 2.9401 2.9401 3.0561 3.0561 3.1971 3.1971 3.2665 3.2665 3.4838 3.4838 3.5779 3.5779 3.7773 3.7773 3.8085 3.8085 5.0942 5.0942 5.5575 5.5575 10.4433 10.4433 10.4784 10.4784 11.5796 11.5796 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1462 0.1013 ( 5010 PWs) bands (ev): -11.0032 -11.0032 -10.9375 -10.9375 -10.7060 -10.7060 -10.6372 -10.6372 -1.1155 -1.1155 -0.9781 -0.9781 -0.6813 -0.6813 -0.5523 -0.5523 -0.4385 -0.4385 -0.2377 -0.2377 0.8987 0.8987 0.9172 0.9172 1.2527 1.2527 1.3765 1.3765 1.4719 1.4719 1.5547 1.5547 2.9799 2.9799 3.0563 3.0563 3.1829 3.1829 3.2128 3.2128 3.4995 3.4995 3.5443 3.5443 3.7948 3.7948 3.8313 3.8313 5.2124 5.2124 5.4442 5.4442 10.4613 10.4613 10.4830 10.4830 11.6132 11.6132 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2923-0.0000 ( 5026 PWs) bands (ev): -10.9183 -10.9183 -10.8302 -10.8302 -10.7084 -10.7084 -10.6197 -10.6197 -1.0929 -1.0929 -0.8816 -0.8816 -0.6339 -0.6339 -0.5649 -0.5649 -0.4546 -0.4546 -0.3256 -0.3256 0.4480 0.4480 0.4666 0.4666 1.1819 1.1819 1.2006 1.2006 1.3282 1.3282 1.5485 1.5485 2.9567 2.9567 3.0587 3.0587 3.2856 3.2856 3.3570 3.3570 3.5140 3.5140 3.6073 3.6073 3.9125 3.9125 3.9669 3.9669 5.1887 5.1887 5.4422 5.4422 9.9832 9.9832 10.3337 10.3337 11.2384 11.2384 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2923 0.1013 ( 5012 PWs) bands (ev): -10.9019 -10.9019 -10.8606 -10.8606 -10.6778 -10.6778 -10.6362 -10.6362 -1.0554 -1.0554 -0.9553 -0.9553 -0.6102 -0.6102 -0.5152 -0.5152 -0.4620 -0.4620 -0.3544 -0.3544 0.4321 0.4321 0.4651 0.4651 1.1944 1.1944 1.2737 1.2737 1.3242 1.3242 1.4769 1.4769 2.9993 2.9993 3.0580 3.0580 3.2826 3.2826 3.3244 3.3244 3.5214 3.5214 3.5815 3.5815 3.9244 3.9244 3.9602 3.9602 5.2590 5.2590 5.3853 5.3853 10.0686 10.0686 10.2516 10.2516 11.3389 11.3389 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4385 0.0000 ( 5026 PWs) bands (ev): -10.8294 -10.8294 -10.8293 -10.8293 -10.6562 -10.6562 -10.6561 -10.6561 -0.9875 -0.9875 -0.9862 -0.9862 -0.5381 -0.5381 -0.5354 -0.5354 -0.4742 -0.4742 -0.4717 -0.4717 0.2868 0.2868 0.2942 0.2942 1.0938 1.0938 1.1072 1.1072 1.3996 1.3996 1.4313 1.4313 2.9943 2.9943 3.0289 3.0289 3.3203 3.3203 3.3863 3.3863 3.5571 3.5571 3.6478 3.6478 4.0467 4.0467 4.0562 4.0562 5.3033 5.3033 5.3111 5.3111 9.7840 9.7840 9.7861 9.7861 11.4112 11.4129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4385 0.1013 ( 5022 PWs) bands (ev): -10.8294 -10.8294 -10.8293 -10.8293 -10.6562 -10.6562 -10.6561 -10.6561 -0.9880 -0.9880 -0.9874 -0.9874 -0.5715 -0.5715 -0.5703 -0.5703 -0.4228 -0.4228 -0.4212 -0.4212 0.2526 0.2526 0.2565 0.2565 1.1604 1.1604 1.1731 1.1731 1.3540 1.3540 1.3758 1.3758 3.0312 3.0312 3.0479 3.0479 3.3316 3.3316 3.3736 3.3736 3.5469 3.5469 3.6009 3.6009 4.0498 4.0498 4.0547 4.0547 5.3068 5.3068 5.3106 5.3106 9.8317 9.8317 9.8328 9.8328 11.3168 11.3172 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 5036 PWs) bands (ev): -10.7859 -10.7859 -10.7376 -10.7376 -10.7199 -10.7199 -10.6752 -10.6752 -1.5482 -1.5482 -1.4601 -1.4601 -0.8023 -0.8023 -0.2235 -0.2235 0.0458 0.0458 0.2214 0.2214 0.4805 0.4805 0.6924 0.6924 1.1110 1.1110 1.1188 1.1188 1.9691 1.9691 2.0401 2.0401 2.7228 2.7228 2.7404 2.7404 2.7607 2.7607 2.8047 2.8047 3.4046 3.4046 3.4460 3.4460 3.9666 3.9666 3.9967 3.9967 5.5892 5.5892 5.9030 5.9030 10.0685 10.0685 10.4623 10.4623 11.8812 11.8812 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1013 ( 5013 PWs) bands (ev): -10.7782 -10.7782 -10.7579 -10.7579 -10.7005 -10.7005 -10.6820 -10.6820 -1.5310 -1.5310 -1.4871 -1.4871 -0.6979 -0.6979 -0.4316 -0.4316 0.1048 0.1048 0.3282 0.3282 0.4592 0.4592 0.6677 0.6677 1.1111 1.1111 1.1146 1.1146 1.9881 1.9881 2.0233 2.0233 2.7285 2.7285 2.7378 2.7378 2.7732 2.7732 2.7966 2.7966 3.3994 3.3994 3.4190 3.4190 3.9791 3.9791 3.9988 3.9988 5.6683 5.6683 5.8253 5.8253 10.2097 10.2097 10.4327 10.4327 11.7368 11.7369 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1462-0.0000 ( 5004 PWs) bands (ev): -10.7595 -10.7595 -10.7081 -10.7081 -10.7021 -10.7021 -10.6519 -10.6519 -1.4960 -1.4960 -1.4198 -1.4198 -0.7673 -0.7673 -0.2627 -0.2627 0.0818 0.0818 0.2411 0.2411 0.4324 0.4324 0.6469 0.6469 0.8077 0.8077 0.8284 0.8284 1.9771 1.9771 2.0279 2.0279 2.7238 2.7238 2.7379 2.7379 2.7730 2.7730 2.8148 2.8148 3.4921 3.4921 3.5383 3.5383 3.9618 3.9618 4.0096 4.0096 5.5938 5.5938 5.8602 5.8602 10.1460 10.1460 10.3018 10.3018 11.7483 11.7485 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1462 0.1013 ( 5017 PWs) bands (ev): -10.7522 -10.7522 -10.7323 -10.7323 -10.6783 -10.6783 -10.6589 -10.6589 -1.4821 -1.4821 -1.4438 -1.4438 -0.6697 -0.6697 -0.4301 -0.4301 0.1321 0.1321 0.3215 0.3215 0.4227 0.4227 0.5968 0.5968 0.8078 0.8078 0.8365 0.8365 1.9924 1.9924 2.0170 2.0170 2.7275 2.7275 2.7351 2.7351 2.7854 2.7854 2.8076 2.8076 3.4886 3.4886 3.5132 3.5132 3.9768 3.9768 4.0063 4.0063 5.6652 5.6652 5.7985 5.7985 10.1827 10.1827 10.2603 10.2603 11.5943 11.5945 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2923-0.0000 ( 5011 PWs) bands (ev): -10.7032 -10.7032 -10.6711 -10.6711 -10.6415 -10.6415 -10.6083 -10.6083 -1.3925 -1.3925 -1.3483 -1.3483 -0.6650 -0.6650 -0.3727 -0.3727 0.1771 0.1771 0.2259 0.2259 0.2338 0.2338 0.3177 0.3177 0.4770 0.4770 0.5702 0.5702 1.8625 1.8625 1.8798 1.8798 2.7488 2.7488 2.7555 2.7555 2.8033 2.8033 2.8224 2.8224 3.7424 3.7424 3.8274 3.8274 3.9799 3.9799 4.0873 4.0873 5.6224 5.6224 5.7663 5.7663 9.5745 9.5745 9.7752 9.7752 10.6699 10.6700 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2923 0.1013 ( 5025 PWs) bands (ev): -10.6976 -10.6976 -10.6831 -10.6831 -10.6293 -10.6293 -10.6142 -10.6142 -1.3831 -1.3831 -1.3609 -1.3609 -0.6051 -0.6051 -0.4623 -0.4623 0.1741 0.1741 0.2566 0.2566 0.2758 0.2758 0.3602 0.3602 0.4079 0.4079 0.5607 0.5607 1.8648 1.8648 1.8758 1.8758 2.7515 2.7515 2.7577 2.7577 2.8063 2.8063 2.8168 2.8168 3.7541 3.7541 3.8080 3.8080 4.0019 4.0019 4.0666 4.0666 5.6595 5.6595 5.7320 5.7320 9.6363 9.6363 9.7480 9.7480 10.7151 10.7151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4385 0.0000 ( 5046 PWs) bands (ev): -10.6646 -10.6646 -10.6645 -10.6645 -10.5974 -10.5974 -10.5971 -10.5971 -1.3320 -1.3320 -1.3296 -1.3296 -0.5220 -0.5220 -0.5148 -0.5148 0.0459 0.0459 0.0527 0.0527 0.2690 0.2690 0.2755 0.2755 0.4374 0.4374 0.4536 0.4536 1.7924 1.7924 1.7931 1.7931 2.7558 2.7558 2.7574 2.7574 2.8166 2.8166 2.8262 2.8262 3.8694 3.8694 3.9074 3.9074 4.1441 4.1441 4.1785 4.1785 5.6791 5.6791 5.6850 5.6850 9.1349 9.1349 9.1482 9.1482 10.5280 10.5292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4385 0.1013 ( 5034 PWs) bands (ev): -10.6646 -10.6646 -10.6646 -10.6646 -10.5973 -10.5973 -10.5972 -10.5972 -1.3281 -1.3281 -1.3269 -1.3269 -0.5402 -0.5402 -0.5368 -0.5368 0.0824 0.0824 0.0859 0.0859 0.2663 0.2663 0.2701 0.2701 0.4305 0.4305 0.4395 0.4395 1.7871 1.7871 1.7872 1.7872 2.7584 2.7584 2.7584 2.7584 2.8170 2.8170 2.8223 2.8223 3.8937 3.8937 3.9147 3.9147 4.1382 4.1382 4.1576 4.1576 5.6703 5.6703 5.6732 5.6732 9.2007 9.2007 9.2078 9.2078 10.5277 10.5292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1462-0.1013 ( 5012 PWs) bands (ev): -11.3971 -11.3971 -11.2990 -11.2990 -10.7292 -10.7292 -10.6067 -10.6067 -1.4659 -1.4659 -1.2291 -1.2291 -1.0100 -1.0100 -0.9803 -0.9803 0.6119 0.6119 0.6744 0.6744 1.2176 1.2176 1.4240 1.4240 1.7921 1.7921 1.8714 1.8714 1.9291 1.9291 2.1255 2.1255 2.2500 2.2500 2.2704 2.2704 2.8991 2.8991 2.9037 2.9037 3.5119 3.5119 3.5306 3.5306 4.0779 4.0779 4.1479 4.1479 5.6975 5.6975 5.8279 5.8279 9.3974 9.3974 9.9031 9.9031 10.8401 10.8401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2923-0.1013 ( 5003 PWs) bands (ev): -11.2837 -11.2837 -11.2233 -11.2233 -10.6874 -10.6874 -10.6147 -10.6147 -1.4365 -1.4365 -1.3192 -1.3192 -1.0016 -1.0016 -0.9851 -0.9851 0.4366 0.4366 0.5231 0.5231 0.7135 0.7135 0.8200 0.8200 1.7825 1.7825 1.8958 1.8958 1.9498 1.9498 2.0215 2.0215 2.2249 2.2249 2.2387 2.2387 2.8489 2.8489 2.8535 2.8535 3.7418 3.7418 3.7958 3.7958 4.1364 4.1364 4.1561 4.1561 5.7361 5.7361 5.8124 5.8124 10.0516 10.0516 10.1183 10.1183 11.4022 11.4022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.1462-0.1013 ( 5001 PWs) bands (ev): -11.2824 -11.2824 -11.1914 -11.1914 -10.7229 -10.7229 -10.6147 -10.6147 -1.2736 -1.2736 -1.1731 -1.1731 -0.9662 -0.9662 -0.8806 -0.8806 0.6691 0.6691 0.7488 0.7488 0.7929 0.7929 0.8235 0.8235 1.2818 1.2818 1.3657 1.3657 1.8433 1.8433 1.9650 1.9650 2.7952 2.7952 2.8975 2.8975 3.0190 3.0190 3.0984 3.0984 3.5515 3.5515 3.5892 3.5892 3.9333 3.9333 3.9914 3.9914 5.3855 5.3855 5.4043 5.4043 9.8928 9.8928 10.2499 10.2499 11.1804 11.1804 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.2923-0.1013 ( 5008 PWs) bands (ev): -11.1717 -11.1717 -11.1154 -11.1154 -10.6852 -10.6852 -10.6207 -10.6207 -1.2195 -1.2195 -1.1464 -1.1464 -1.0144 -1.0144 -0.9851 -0.9851 0.4851 0.4851 0.5651 0.5651 0.7467 0.7467 0.7907 0.7907 0.8458 0.8458 0.9400 0.9400 1.8088 1.8088 1.8751 1.8751 2.8203 2.8203 2.9052 2.9052 3.0162 3.0162 3.0801 3.0801 3.7428 3.7428 3.7805 3.7805 3.9918 3.9918 4.0214 4.0214 5.4032 5.4032 5.4178 5.4178 10.2819 10.2819 10.3121 10.3121 11.7055 11.7055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.1462-0.1013 ( 5010 PWs) bands (ev): -11.0032 -11.0032 -10.9375 -10.9375 -10.7060 -10.7060 -10.6372 -10.6372 -1.1155 -1.1155 -0.9781 -0.9781 -0.6813 -0.6813 -0.5523 -0.5523 -0.4385 -0.4385 -0.2377 -0.2377 0.8987 0.8987 0.9172 0.9172 1.2527 1.2527 1.3764 1.3764 1.4719 1.4719 1.5547 1.5547 2.9799 2.9799 3.0563 3.0563 3.1829 3.1829 3.2128 3.2128 3.4995 3.4995 3.5443 3.5443 3.7948 3.7948 3.8313 3.8313 5.2124 5.2124 5.4442 5.4442 10.4613 10.4613 10.4830 10.4830 11.6132 11.6132 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.2923-0.1013 ( 5012 PWs) bands (ev): -10.9019 -10.9019 -10.8606 -10.8606 -10.6778 -10.6778 -10.6362 -10.6362 -1.0554 -1.0554 -0.9553 -0.9553 -0.6102 -0.6102 -0.5152 -0.5152 -0.4619 -0.4619 -0.3544 -0.3544 0.4321 0.4321 0.4651 0.4651 1.1944 1.1944 1.2737 1.2737 1.3242 1.3242 1.4768 1.4768 2.9993 2.9993 3.0580 3.0580 3.2826 3.2826 3.3244 3.3244 3.5214 3.5214 3.5815 3.5815 3.9244 3.9244 3.9602 3.9602 5.2590 5.2590 5.3853 5.3853 10.0686 10.0686 10.2516 10.2516 11.3389 11.3389 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.1462-0.1013 ( 5017 PWs) bands (ev): -10.7522 -10.7522 -10.7323 -10.7323 -10.6783 -10.6783 -10.6589 -10.6589 -1.4821 -1.4821 -1.4438 -1.4438 -0.6697 -0.6697 -0.4301 -0.4301 0.1321 0.1321 0.3215 0.3215 0.4227 0.4227 0.5968 0.5968 0.8078 0.8078 0.8365 0.8365 1.9924 1.9924 2.0170 2.0170 2.7275 2.7275 2.7351 2.7351 2.7854 2.7854 2.8076 2.8076 3.4886 3.4886 3.5132 3.5132 3.9768 3.9768 4.0063 4.0063 5.6652 5.6652 5.7985 5.7985 10.1827 10.1827 10.2603 10.2603 11.5943 11.5944 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.2923-0.1013 ( 5025 PWs) bands (ev): -10.6976 -10.6976 -10.6831 -10.6831 -10.6293 -10.6293 -10.6142 -10.6142 -1.3831 -1.3831 -1.3609 -1.3609 -0.6051 -0.6051 -0.4623 -0.4623 0.1741 0.1741 0.2566 0.2566 0.2758 0.2758 0.3602 0.3602 0.4079 0.4079 0.5607 0.5607 1.8648 1.8648 1.8758 1.8758 2.7515 2.7515 2.7577 2.7577 2.8063 2.8063 2.8168 2.8168 3.7541 3.7541 3.8079 3.8079 4.0019 4.0019 4.0666 4.0666 5.6595 5.6595 5.7320 5.7320 9.6363 9.6363 9.7480 9.7480 10.7151 10.7151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.5876 ev ! total energy = -274.10769543 Ry Harris-Foulkes estimate = -274.10769431 Ry estimated scf accuracy < 9.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -65.27197668 Ry hartree contribution = 62.71111628 Ry xc contribution = -86.46667607 Ry ewald contribution = -185.08015896 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file PdCl2.save init_run : 3.34s CPU 3.66s WALL ( 1 calls) electrons : 98.30s CPU 99.52s WALL ( 1 calls) Called by init_run: wfcinit : 2.48s CPU 2.59s WALL ( 1 calls) potinit : 0.12s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 78.35s CPU 79.26s WALL ( 13 calls) sum_band : 15.16s CPU 15.35s WALL ( 13 calls) v_of_rho : 0.16s CPU 0.18s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.15s CPU 0.16s WALL ( 13 calls) newd : 4.76s CPU 4.77s WALL ( 13 calls) mix_rho : 0.11s CPU 0.12s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.25s WALL ( 1080 calls) cegterg : 72.33s CPU 73.28s WALL ( 520 calls) Called by sum_band: sum_band:bec : 1.38s CPU 1.64s WALL ( 520 calls) addusdens : 2.21s CPU 2.21s WALL ( 13 calls) Called by *egterg: h_psi : 49.52s CPU 51.03s WALL ( 1895 calls) s_psi : 6.41s CPU 6.45s WALL ( 1895 calls) g_psi : 0.08s CPU 0.09s WALL ( 1335 calls) cdiaghg : 11.07s CPU 10.50s WALL ( 1815 calls) cegterg:over : 2.79s CPU 2.52s WALL ( 1335 calls) cegterg:upda : 0.60s CPU 1.13s WALL ( 1335 calls) cegterg:last : 0.40s CPU 0.66s WALL ( 520 calls) Called by h_psi: h_psi:vloc : 42.25s CPU 42.81s WALL ( 1895 calls) h_psi:vnl : 7.25s CPU 8.14s WALL ( 1895 calls) add_vuspsi : 3.92s CPU 4.58s WALL ( 1895 calls) General routines calbec : 4.71s CPU 4.94s WALL ( 2415 calls) fft : 0.44s CPU 0.48s WALL ( 397 calls) ffts : 0.02s CPU 0.03s WALL ( 104 calls) fftw : 51.61s CPU 49.06s WALL ( 348256 calls) interpolate : 0.13s CPU 0.13s WALL ( 104 calls) Parallel routines fft_scatter : 50.33s CPU 36.83s WALL ( 348757 calls) PWSCF : 1m46.30s CPU 1m49.78s WALL This run was terminated on: 16:37:42 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=