Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:36:12 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 27 21 6 565 385 65 Max 28 22 7 568 399 68 Sum 979 769 241 20395 14067 2397 bravais-lattice index = 14 lattice parameter (alat) = 7.7769 a.u. unit-cell volume = 332.5872 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 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)= 7.776906 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 Al 3.00 26.98150 Al( 1.00) Cu 11.00 63.54600 Cu( 1.00) 12 Sym. Ops., with 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 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) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion 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 [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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 [0,1,0] 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 [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 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' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 20395 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 14067 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 106, 44) NL pseudopotentials 0.11 Mb ( 53, 136) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 566) G-vector shells 0.00 Mb ( 210) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.28 Mb ( 106, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.18 Mb ( 136, 2, 44) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 35.99704, renormalised to 36.00000 Starting wfc are 62 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 23.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.61E-04, avg # of iterations = 1.8 total cpu time spent up to now is 7.7 secs total energy = -373.13071462 Ry Harris-Foulkes estimate = -373.34955597 Ry estimated scf accuracy < 0.27631573 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-04, avg # of iterations = 2.8 total cpu time spent up to now is 10.6 secs total energy = -373.12089992 Ry Harris-Foulkes estimate = -373.55499633 Ry estimated scf accuracy < 1.15688798 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-04, avg # of iterations = 2.1 total cpu time spent up to now is 13.2 secs total energy = -373.29640818 Ry Harris-Foulkes estimate = -373.29679744 Ry estimated scf accuracy < 0.00094776 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-06, avg # of iterations = 4.6 total cpu time spent up to now is 17.3 secs total energy = -373.29711294 Ry Harris-Foulkes estimate = -373.29755984 Ry estimated scf accuracy < 0.00186231 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-06, avg # of iterations = 2.0 total cpu time spent up to now is 19.5 secs total energy = -373.29725200 Ry Harris-Foulkes estimate = -373.29731899 Ry estimated scf accuracy < 0.00028427 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.90E-07, avg # of iterations = 1.0 total cpu time spent up to now is 21.4 secs total energy = -373.29724104 Ry Harris-Foulkes estimate = -373.29726980 Ry estimated scf accuracy < 0.00006888 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-07, avg # of iterations = 3.0 total cpu time spent up to now is 24.1 secs total energy = -373.29725816 Ry Harris-Foulkes estimate = -373.29725970 Ry estimated scf accuracy < 0.00000470 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-08, avg # of iterations = 1.5 total cpu time spent up to now is 26.1 secs total energy = -373.29725849 Ry Harris-Foulkes estimate = -373.29725863 Ry estimated scf accuracy < 0.00000035 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.78E-10, avg # of iterations = 3.0 total cpu time spent up to now is 28.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1807 PWs) bands (ev): 1.5530 1.5530 7.4326 7.4326 7.4326 7.4326 7.4731 7.4731 7.4731 7.4731 7.5879 7.5879 8.2824 8.2824 8.2824 8.2824 8.4311 8.4311 9.2757 9.2757 9.2757 9.2757 9.4286 9.4286 9.4892 9.4892 9.4892 9.4892 9.6208 9.6208 9.6208 9.6208 15.6919 15.6919 15.7875 15.7875 15.7875 15.7875 16.0900 16.0900 16.0900 16.0900 16.0945 16.0945 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 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 0.1750 ( 1774 PWs) bands (ev): 1.8306 1.8306 7.3709 7.3709 7.3746 7.3746 7.4256 7.4256 7.6416 7.6416 7.7034 7.7034 8.2614 8.2614 8.2752 8.2752 8.4068 8.4068 9.0948 9.0948 9.1633 9.1633 9.2367 9.2367 9.5316 9.5316 9.5823 9.5823 9.6067 9.6067 9.6141 9.6141 13.2324 13.2324 15.0136 15.0136 15.0220 15.0220 16.1596 16.1596 16.7899 16.7899 16.8660 16.8660 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 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 0.3499 ( 1763 PWs) bands (ev): 2.6447 2.6447 6.9003 6.9003 7.4120 7.4120 7.4713 7.4713 7.8694 7.8694 7.9211 7.9211 8.0745 8.0745 8.2201 8.2201 8.3337 8.3337 8.8223 8.8223 8.9562 8.9562 8.9834 8.9834 9.4975 9.4975 9.5787 9.5787 9.6314 9.6314 9.6599 9.6599 11.0941 11.0941 14.5613 14.5613 14.5662 14.5662 15.7735 15.7735 16.0166 16.0166 16.0853 16.0853 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 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 0.5249 ( 1748 PWs) bands (ev): 3.9158 3.9158 5.5732 5.5732 7.4906 7.4906 7.5850 7.5850 7.9725 7.9725 8.0237 8.0237 8.0568 8.0568 8.2019 8.2019 8.3705 8.3705 8.6052 8.6052 8.7772 8.7772 8.8532 8.8532 9.4583 9.4583 9.5501 9.5501 9.6303 9.6303 9.6905 9.6905 10.0694 10.0694 14.5647 14.5647 14.5845 14.5845 15.1139 15.1139 15.1314 15.1314 15.5607 15.5607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 1774 PWs) bands (ev): 1.8306 1.8306 7.3709 7.3709 7.3746 7.3746 7.4256 7.4256 7.6416 7.6416 7.7034 7.7034 8.2614 8.2614 8.2752 8.2752 8.4068 8.4068 9.0948 9.0948 9.1633 9.1633 9.2367 9.2367 9.5316 9.5316 9.5823 9.5823 9.6067 9.6067 9.6141 9.6141 13.2324 13.2324 15.0136 15.0136 15.0220 15.0220 16.1596 16.1596 16.7899 16.7899 16.8660 16.8660 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 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 0.1650 0.1166 ( 1776 PWs) bands (ev): 1.9226 1.9226 7.1501 7.1501 7.5361 7.5361 7.5813 7.5813 7.6113 7.6113 7.6795 7.6795 8.1488 8.1488 8.3450 8.3450 8.4529 8.4529 9.0823 9.0823 9.1450 9.1450 9.2524 9.2524 9.4820 9.4820 9.5425 9.5425 9.6049 9.6049 9.6339 9.6339 13.7706 13.7706 13.8006 13.8006 14.8826 14.8826 14.9835 14.9835 16.0254 16.0254 17.8406 17.8406 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 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 0.1650 0.2916 ( 1764 PWs) bands (ev): 2.5560 2.5560 6.9200 6.9200 7.5236 7.5236 7.6016 7.6016 7.7970 7.7970 7.8754 7.8754 7.9411 7.9411 8.3518 8.3518 8.4669 8.4669 8.8766 8.8766 8.9922 8.9922 9.0495 9.0495 9.4700 9.4700 9.5284 9.5284 9.6195 9.6195 9.6476 9.6476 11.7165 11.7165 13.0242 13.0242 13.9389 13.9389 14.8221 14.8221 16.3937 16.3937 17.8059 17.8059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 1760 PWs) bands (ev): 3.6734 3.6734 6.1677 6.1677 7.3341 7.3341 7.6747 7.6747 7.8048 7.8048 7.9711 7.9711 8.1226 8.1226 8.2316 8.2316 8.4782 8.4782 8.6329 8.6329 8.7798 8.7798 8.9758 8.9758 9.4419 9.4419 9.5679 9.5679 9.6036 9.6036 9.6588 9.6588 10.2609 10.2609 12.8238 12.8238 12.9455 12.9455 14.6538 14.6538 17.2652 17.2652 17.4798 17.4798 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 1753 PWs) bands (ev): 4.5530 4.5530 5.2886 5.2886 7.3528 7.3528 7.6344 7.6344 7.8000 7.8000 8.0326 8.0326 8.1211 8.1211 8.3015 8.3015 8.4604 8.4604 8.5574 8.5574 8.7432 8.7432 8.8662 8.8662 9.4600 9.4600 9.5457 9.5457 9.5884 9.5884 9.6927 9.6927 9.9447 9.9447 12.3372 12.3372 13.2561 13.2561 14.8168 14.8168 16.6721 16.6721 17.2931 17.2931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 1758 PWs) bands (ev): 3.2531 3.2531 6.5890 6.5890 7.4352 7.4352 7.5146 7.5146 7.7740 7.7740 8.0070 8.0070 8.0712 8.0712 8.1538 8.1538 8.4519 8.4519 8.7084 8.7084 8.8412 8.8412 8.9563 8.9563 9.4705 9.4705 9.5409 9.5409 9.5807 9.5807 9.7156 9.7156 10.6661 10.6661 12.2064 12.2064 14.2380 14.2380 15.2996 15.2996 16.4963 16.4963 17.2935 17.2935 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 0.1662 0.1662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 1759 PWs) bands (ev): 2.2865 2.2865 7.1383 7.1383 7.3539 7.3539 7.6271 7.6271 7.7020 7.7020 7.8668 7.8668 8.1255 8.1255 8.2044 8.2044 8.4290 8.4290 8.9402 8.9402 9.0290 9.0290 9.0845 9.0845 9.4895 9.4895 9.5550 9.5550 9.6075 9.6075 9.6734 9.6734 12.4738 12.4738 12.5808 12.5808 15.5274 15.5274 16.0803 16.0803 16.6078 16.6078 17.1627 17.1627 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 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 0.3299-0.1166 ( 1763 PWs) bands (ev): 2.6447 2.6447 6.9003 6.9003 7.4120 7.4120 7.4713 7.4713 7.8694 7.8694 7.9211 7.9211 8.0745 8.0745 8.2201 8.2201 8.3337 8.3337 8.8223 8.8223 8.9562 8.9562 8.9834 8.9834 9.4975 9.4975 9.5787 9.5787 9.6314 9.6314 9.6599 9.6599 11.0941 11.0941 14.5613 14.5613 14.5662 14.5662 15.7735 15.7735 16.0166 16.0166 16.0853 16.0853 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 1764 PWs) bands (ev): 2.5560 2.5560 6.9200 6.9200 7.5236 7.5236 7.6016 7.6016 7.7970 7.7970 7.8754 7.8754 7.9411 7.9411 8.3518 8.3518 8.4669 8.4669 8.8766 8.8766 8.9922 8.9922 9.0495 9.0495 9.4700 9.4700 9.5284 9.5284 9.6195 9.6195 9.6476 9.6476 11.7165 11.7165 13.0242 13.0242 13.9389 13.9389 14.8221 14.8221 16.3937 16.3937 17.8059 17.8059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 1736 PWs) bands (ev): 2.9975 2.9975 6.6622 6.6622 7.6298 7.6298 7.6578 7.6578 7.8082 7.8082 7.8522 7.8522 7.9023 7.9023 8.5925 8.5925 8.6668 8.6668 8.8817 8.8817 8.9492 8.9492 9.0445 9.0445 9.3487 9.3487 9.4701 9.4701 9.5708 9.5708 9.6576 9.6576 11.9136 11.9136 11.9291 11.9291 12.2694 12.2694 14.2775 14.2775 14.6092 14.6092 19.5985 19.5985 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 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 1738 PWs) bands (ev): 3.9205 3.9205 6.3909 6.3909 7.2449 7.2449 7.5207 7.5207 7.9368 7.9368 7.9869 7.9869 8.0770 8.0770 8.5935 8.5935 8.6343 8.6343 8.7456 8.7456 8.8130 8.8130 9.1140 9.1140 9.3127 9.3127 9.5309 9.5309 9.5603 9.5603 9.6600 9.6600 10.5045 10.5045 11.1839 11.1839 11.4166 11.4166 14.2906 14.2906 15.5954 15.5954 19.6728 19.6729 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 1745 PWs) bands (ev): 5.0567 5.0567 5.7904 5.7904 6.8023 6.8023 7.4277 7.4277 7.9337 7.9337 8.0162 8.0162 8.2644 8.2644 8.4286 8.4286 8.4966 8.4966 8.6435 8.6435 8.7660 8.7660 8.9569 8.9569 9.3722 9.3722 9.4936 9.4936 9.6427 9.6427 9.7205 9.7205 9.8674 9.8674 10.6424 10.6424 11.7109 11.7109 14.3685 14.3685 17.9182 17.9182 19.0737 19.0737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 1762 PWs) bands (ev): 4.2930 4.2930 6.4147 6.4147 6.8143 6.8143 7.5641 7.5641 7.6761 7.6761 8.0290 8.0290 8.2301 8.2301 8.3581 8.3581 8.4728 8.4728 8.5902 8.5902 8.7830 8.7830 8.8773 8.8773 9.4489 9.4489 9.4759 9.4759 9.6013 9.6013 9.7527 9.7527 10.3855 10.3855 10.5705 10.5705 12.7451 12.7451 14.6807 14.6807 18.6595 18.6595 18.8945 18.8945 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 1758 PWs) bands (ev): 3.2531 3.2531 6.5890 6.5890 7.4352 7.4352 7.5146 7.5146 7.7740 7.7740 8.0070 8.0070 8.0712 8.0712 8.1538 8.1538 8.4519 8.4519 8.7084 8.7084 8.8412 8.8412 8.9563 8.9563 9.4705 9.4705 9.5409 9.5409 9.5807 9.5807 9.7156 9.7156 10.6661 10.6661 12.2064 12.2064 14.2380 14.2380 15.2996 15.2996 16.4963 16.4963 17.2935 17.2935 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 0.1662 0.1662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 1748 PWs) bands (ev): 3.9158 3.9158 5.5732 5.5732 7.4906 7.4906 7.5850 7.5850 7.9725 7.9725 8.0237 8.0237 8.0568 8.0568 8.2019 8.2019 8.3705 8.3705 8.6052 8.6052 8.7772 8.7772 8.8532 8.8532 9.4583 9.4583 9.5501 9.5501 9.6303 9.6303 9.6905 9.6905 10.0694 10.0694 14.5647 14.5647 14.5845 14.5845 15.1139 15.1139 15.1314 15.1314 15.5607 15.5607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.0000 ( 1760 PWs) bands (ev): 3.6734 3.6734 6.1677 6.1677 7.3341 7.3341 7.6747 7.6747 7.8048 7.8048 7.9711 7.9711 8.1226 8.1226 8.2316 8.2316 8.4782 8.4782 8.6329 8.6329 8.7798 8.7798 8.9758 8.9758 9.4419 9.4419 9.5679 9.5679 9.6036 9.6036 9.6588 9.6588 10.2609 10.2609 12.8238 12.8238 12.9455 12.9455 14.6538 14.6538 17.2652 17.2652 17.4798 17.4798 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 1738 PWs) bands (ev): 3.9205 3.9205 6.3909 6.3909 7.2449 7.2449 7.5207 7.5207 7.9368 7.9368 7.9869 7.9869 8.0770 8.0770 8.5935 8.5935 8.6343 8.6343 8.7456 8.7456 8.8130 8.8130 9.1140 9.1140 9.3127 9.3127 9.5309 9.5309 9.5603 9.5603 9.6600 9.6600 10.5045 10.5045 11.1839 11.1839 11.4166 11.4166 14.2906 14.2906 15.5954 15.5954 19.6728 19.6729 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 1748 PWs) bands (ev): 4.6134 4.6134 6.0820 6.0820 7.1611 7.1611 7.2097 7.2097 8.0593 8.0593 8.0852 8.0852 8.0998 8.0998 8.5628 8.5628 8.6732 8.6732 9.0486 9.0486 9.1492 9.1492 9.3079 9.3079 9.3558 9.3558 9.4682 9.4682 9.4720 9.4720 9.7278 9.7278 10.2553 10.2553 10.4327 10.4327 10.4558 10.4558 13.9881 13.9881 14.3053 14.3053 21.8172 21.8172 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 1738 PWs) bands (ev): 5.3863 5.3863 5.7584 5.7584 6.8273 6.8273 7.1376 7.1376 8.0420 8.0420 8.1599 8.1599 8.2480 8.2480 8.3757 8.3757 8.6455 8.6455 8.9660 8.9660 9.0608 9.0608 9.2088 9.2088 9.2911 9.2911 9.4814 9.4814 9.6802 9.6802 9.7659 9.7659 9.8474 9.8474 10.0209 10.0209 10.5327 10.5327 14.1518 14.1518 15.3633 15.3633 21.5929 21.5929 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 1745 PWs) bands (ev): 5.0567 5.0567 5.7904 5.7904 6.8023 6.8023 7.4277 7.4277 7.9337 7.9337 8.0162 8.0162 8.2644 8.2644 8.4286 8.4286 8.4966 8.4966 8.6435 8.6435 8.7660 8.7660 8.9569 8.9569 9.3722 9.3722 9.4936 9.4936 9.6427 9.6427 9.7205 9.7205 9.8674 9.8674 10.6424 10.6424 11.7109 11.7109 14.3685 14.3685 17.9182 17.9182 19.0737 19.0737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 1753 PWs) bands (ev): 4.5530 4.5530 5.2886 5.2886 7.3528 7.3528 7.6344 7.6344 7.8000 7.8000 8.0326 8.0326 8.1211 8.1211 8.3015 8.3015 8.4604 8.4604 8.5574 8.5574 8.7432 8.7432 8.8662 8.8662 9.4600 9.4600 9.5457 9.5457 9.5884 9.5884 9.6927 9.6927 9.9447 9.9447 12.3372 12.3372 13.2561 13.2561 14.8168 14.8168 16.6721 16.6721 17.2931 17.2931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 1764 PWs) bands (ev): 2.5560 2.5560 6.9200 6.9200 7.5236 7.5236 7.6016 7.6016 7.7970 7.7970 7.8754 7.8754 7.9411 7.9411 8.3518 8.3518 8.4669 8.4669 8.8766 8.8766 8.9922 8.9922 9.0495 9.0495 9.4700 9.4700 9.5284 9.5284 9.6195 9.6195 9.6476 9.6476 11.7165 11.7165 13.0242 13.0242 13.9389 13.9389 14.8221 14.8221 16.3937 16.3937 17.8059 17.8059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 1759 PWs) bands (ev): 2.2865 2.2865 7.1383 7.1383 7.3539 7.3539 7.6271 7.6271 7.7020 7.7020 7.8668 7.8668 8.1255 8.1255 8.2044 8.2044 8.4290 8.4290 8.9402 8.9402 9.0290 9.0290 9.0845 9.0845 9.4895 9.4895 9.5550 9.5550 9.6075 9.6075 9.6734 9.6734 12.4738 12.4738 12.5808 12.5808 15.5274 15.5274 16.0803 16.0803 16.6078 16.6078 17.1627 17.1627 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 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 = 0.1429 0.2474 0.3499 ( 1742 PWs) bands (ev): 3.3390 3.3390 6.6610 6.6610 7.4290 7.4290 7.5721 7.5721 7.7364 7.7364 7.9971 7.9971 8.0519 8.0519 8.2978 8.2978 8.5670 8.5670 8.7281 8.7281 8.8391 8.8391 9.0054 9.0054 9.4174 9.4174 9.5029 9.5029 9.6117 9.6117 9.6800 9.6800 11.2188 11.2188 11.2367 11.2367 12.5915 12.5915 15.9320 15.9320 16.0678 16.0678 17.1895 17.1895 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 1753 PWs) bands (ev): 4.5167 4.5167 6.0012 6.0012 7.0232 7.0232 7.5425 7.5425 7.8006 7.8006 8.0919 8.0919 8.1742 8.1742 8.2950 8.2950 8.5261 8.5261 8.6206 8.6206 8.7491 8.7491 8.9440 8.9440 9.4323 9.4323 9.5275 9.5275 9.5892 9.5892 9.7102 9.7102 10.0277 10.0277 11.1800 11.1800 11.6625 11.6625 15.9501 15.9501 16.5027 16.5027 18.2552 18.2552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 1760 PWs) bands (ev): 3.6734 3.6734 6.1677 6.1677 7.3341 7.3341 7.6747 7.6747 7.8048 7.8048 7.9711 7.9711 8.1226 8.1226 8.2316 8.2316 8.4782 8.4782 8.6329 8.6329 8.7798 8.7798 8.9758 8.9758 9.4419 9.4419 9.5679 9.5679 9.6036 9.6036 9.6588 9.6588 10.2609 10.2609 12.8238 12.8238 12.9455 12.9455 14.6538 14.6538 17.2652 17.2652 17.4798 17.4798 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 1758 PWs) bands (ev): 3.2531 3.2531 6.5890 6.5890 7.4352 7.4352 7.5146 7.5146 7.7740 7.7740 8.0070 8.0070 8.0712 8.0712 8.1538 8.1538 8.4519 8.4519 8.7084 8.7084 8.8412 8.8412 8.9563 8.9563 9.4705 9.4705 9.5409 9.5409 9.5807 9.5807 9.7156 9.7156 10.6661 10.6661 12.2064 12.2064 14.2380 14.2380 15.2996 15.2996 16.4963 16.4963 17.2935 17.2935 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 0.1662 0.1662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 1742 PWs) bands (ev): 3.3390 3.3390 6.6610 6.6610 7.4290 7.4290 7.5721 7.5721 7.7364 7.7364 7.9971 7.9971 8.0519 8.0519 8.2978 8.2978 8.5670 8.5670 8.7281 8.7281 8.8391 8.8391 9.0054 9.0054 9.4174 9.4174 9.5029 9.5029 9.6117 9.6117 9.6800 9.6800 11.2188 11.2188 11.2367 11.2367 12.5915 12.5915 15.9320 15.9320 16.0678 16.0678 17.1895 17.1895 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 1738 PWs) bands (ev): 3.9205 3.9205 6.3909 6.3909 7.2449 7.2449 7.5207 7.5207 7.9368 7.9368 7.9869 7.9869 8.0770 8.0770 8.5935 8.5935 8.6343 8.6343 8.7456 8.7456 8.8130 8.8130 9.1140 9.1140 9.3127 9.3127 9.5309 9.5309 9.5603 9.5603 9.6600 9.6600 10.5045 10.5045 11.1839 11.1839 11.4166 11.4166 14.2906 14.2906 15.5954 15.5954 19.6728 19.6728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 1746 PWs) bands (ev): 4.8776 4.8776 6.1730 6.1730 6.9629 6.9629 7.1615 7.1615 8.0534 8.0534 8.1183 8.1183 8.1477 8.1477 8.4695 8.4695 8.6087 8.6087 8.6350 8.6350 8.9732 8.9732 9.0446 9.0446 9.3988 9.3988 9.5108 9.5108 9.6509 9.6509 9.7530 9.7530 10.1096 10.1096 10.3217 10.3217 10.4270 10.4270 15.4137 15.4137 15.6051 15.6051 19.0195 19.0195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 1755 PWs) bands (ev): 5.3784 5.3784 6.2920 6.2920 6.3360 6.3360 7.1824 7.1824 8.0496 8.0496 8.0930 8.0930 8.2474 8.2474 8.3699 8.3699 8.4253 8.4253 8.6271 8.6271 8.9006 8.9006 8.9335 8.9335 9.4466 9.4466 9.5286 9.5286 9.6022 9.6022 9.7948 9.7948 9.8896 9.8896 10.1623 10.1623 10.7074 10.7074 15.7719 15.7719 17.9832 17.9832 18.4372 18.4372 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 1753 PWs) bands (ev): 4.5167 4.5167 6.0012 6.0012 7.0232 7.0232 7.5425 7.5425 7.8006 7.8006 8.0919 8.0919 8.1742 8.1742 8.2950 8.2950 8.5261 8.5261 8.6206 8.6206 8.7491 8.7491 8.9440 8.9440 9.4323 9.4323 9.5275 9.5275 9.5892 9.5892 9.7102 9.7102 10.0277 10.0277 11.1800 11.1800 11.6625 11.6625 15.9501 15.9501 16.5027 16.5027 18.2552 18.2552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 1753 PWs) bands (ev): 4.5530 4.5530 5.2886 5.2886 7.3528 7.3528 7.6344 7.6344 7.8000 7.8000 8.0326 8.0326 8.1211 8.1211 8.3015 8.3015 8.4604 8.4604 8.5574 8.5574 8.7432 8.7432 8.8662 8.8662 9.4600 9.4600 9.5457 9.5457 9.5884 9.5884 9.6927 9.6927 9.9447 9.9447 12.3372 12.3372 13.2561 13.2561 14.8168 14.8168 16.6721 16.6721 17.2931 17.2931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 1753 PWs) bands (ev): 4.5167 4.5167 6.0012 6.0012 7.0232 7.0232 7.5425 7.5425 7.8006 7.8006 8.0919 8.0919 8.1742 8.1742 8.2950 8.2950 8.5261 8.5261 8.6206 8.6206 8.7491 8.7491 8.9440 8.9440 9.4323 9.4323 9.5275 9.5275 9.5892 9.5892 9.7102 9.7102 10.0277 10.0277 11.1800 11.1800 11.6625 11.6625 15.9501 15.9501 16.5027 16.5027 18.2552 18.2552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 1746 PWs) bands (ev): 4.8776 4.8776 6.1730 6.1730 6.9629 6.9629 7.1615 7.1615 8.0534 8.0534 8.1183 8.1183 8.1477 8.1477 8.4695 8.4695 8.6087 8.6087 8.6350 8.6350 8.9732 8.9732 9.0446 9.0446 9.3988 9.3988 9.5108 9.5108 9.6509 9.6509 9.7530 9.7530 10.1096 10.1096 10.3217 10.3217 10.4270 10.4270 15.4137 15.4137 15.6051 15.6051 19.0195 19.0195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 1738 PWs) bands (ev): 5.3863 5.3863 5.7584 5.7584 6.8273 6.8273 7.1376 7.1376 8.0420 8.0420 8.1599 8.1599 8.2480 8.2480 8.3757 8.3757 8.6455 8.6455 8.9660 8.9660 9.0608 9.0608 9.2088 9.2088 9.2911 9.2911 9.4814 9.4814 9.6802 9.6802 9.7659 9.7659 9.8474 9.8474 10.0209 10.0209 10.5327 10.5327 14.1518 14.1518 15.3633 15.3633 21.5929 21.5929 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 1745 PWs) bands (ev): 5.0567 5.0567 5.7904 5.7904 6.8023 6.8023 7.4277 7.4277 7.9337 7.9337 8.0162 8.0162 8.2644 8.2644 8.4286 8.4286 8.4966 8.4966 8.6435 8.6435 8.7660 8.7660 8.9569 8.9569 9.3722 9.3722 9.4936 9.4936 9.6427 9.6427 9.7205 9.7205 9.8674 9.8674 10.6424 10.6424 11.7109 11.7109 14.3685 14.3685 17.9182 17.9182 19.0737 19.0737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 1753 PWs) bands (ev): 4.5167 4.5167 6.0012 6.0012 7.0232 7.0232 7.5425 7.5425 7.8006 7.8006 8.0919 8.0919 8.1742 8.1742 8.2950 8.2950 8.5261 8.5261 8.6206 8.6206 8.7491 8.7491 8.9440 8.9440 9.4323 9.4323 9.5275 9.5275 9.5892 9.5892 9.7102 9.7102 10.0277 10.0277 11.1800 11.1800 11.6625 11.6625 15.9501 15.9501 16.5027 16.5027 18.2552 18.2552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 1762 PWs) bands (ev): 4.2930 4.2930 6.4147 6.4147 6.8143 6.8143 7.5641 7.5641 7.6761 7.6761 8.0290 8.0290 8.2301 8.2301 8.3581 8.3581 8.4728 8.4728 8.5902 8.5902 8.7830 8.7830 8.8773 8.8773 9.4489 9.4489 9.4759 9.4759 9.6013 9.6013 9.7527 9.7527 10.3855 10.3855 10.5705 10.5705 12.7451 12.7451 14.6807 14.6807 18.6595 18.6595 18.8945 18.8945 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 1755 PWs) bands (ev): 5.3784 5.3784 6.2920 6.2920 6.3360 6.3360 7.1824 7.1824 8.0496 8.0496 8.0930 8.0930 8.2474 8.2474 8.3699 8.3699 8.4253 8.4253 8.6271 8.6271 8.9006 8.9006 8.9335 8.9335 9.4466 9.4466 9.5286 9.5286 9.6022 9.6022 9.7948 9.7948 9.8896 9.8896 10.1623 10.1623 10.7074 10.7074 15.7719 15.7719 17.9832 17.9832 18.4372 18.4372 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.1844 ev ! total energy = -373.29725860 Ry Harris-Foulkes estimate = -373.29725860 Ry estimated scf accuracy < 9.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -114.92920230 Ry hartree contribution = 108.63619844 Ry xc contribution = -136.49394720 Ry ewald contribution = -230.51024407 Ry smearing contrib. (-TS) = -0.00006346 Ry convergence has been achieved in 9 iterations Writing output data file AlCu3.save init_run : 1.22s CPU 1.27s WALL ( 1 calls) electrons : 24.96s CPU 25.61s WALL ( 1 calls) Called by init_run: wfcinit : 0.83s CPU 0.85s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 20.28s CPU 20.83s WALL ( 10 calls) sum_band : 4.19s CPU 4.27s WALL ( 10 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.02s WALL ( 10 calls) newd : 0.47s CPU 0.49s WALL ( 10 calls) mix_rho : 0.01s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 924 calls) cegterg : 19.31s CPU 19.75s WALL ( 440 calls) Called by sum_band: sum_band:bec : 1.76s CPU 1.79s WALL ( 440 calls) addusdens : 0.14s CPU 0.15s WALL ( 10 calls) Called by *egterg: h_psi : 11.18s CPU 11.61s WALL ( 1587 calls) s_psi : 1.16s CPU 1.11s WALL ( 1587 calls) g_psi : 0.01s CPU 0.02s WALL ( 1103 calls) cdiaghg : 6.26s CPU 6.30s WALL ( 1499 calls) cegterg:over : 0.44s CPU 0.47s WALL ( 1103 calls) cegterg:upda : 0.30s CPU 0.31s WALL ( 1103 calls) cegterg:last : 0.15s CPU 0.16s WALL ( 440 calls) cdiaghg:chol : 0.33s CPU 0.35s WALL ( 1499 calls) cdiaghg:inve : 0.17s CPU 0.17s WALL ( 1499 calls) cdiaghg:para : 0.32s CPU 0.37s WALL ( 2998 calls) Called by h_psi: h_psi:vloc : 9.08s CPU 9.37s WALL ( 1587 calls) h_psi:vnl : 2.06s CPU 2.22s WALL ( 1587 calls) add_vuspsi : 1.12s CPU 1.27s WALL ( 1587 calls) General routines calbec : 1.27s CPU 1.28s WALL ( 2027 calls) fft : 0.05s CPU 0.04s WALL ( 304 calls) ffts : 0.00s CPU 0.01s WALL ( 80 calls) fftw : 10.23s CPU 10.50s WALL ( 244832 calls) interpolate : 0.02s CPU 0.02s WALL ( 80 calls) Parallel routines fft_scatter : 5.28s CPU 5.31s WALL ( 245216 calls) PWSCF : 28.97s CPU 30.97s WALL This run was terminated on: 18:36:43 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=