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 file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 52 26 8 1519 543 88 Max 53 27 10 1524 558 90 Sum 1903 955 295 54769 19795 3215 bravais-lattice index = 14 lattice parameter (alat) = 8.2833 a.u. unit-cell volume = 401.8847 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 8.283340 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 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 PseudoPot. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 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 1173 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 atomic species valence mass pseudopotential Cu 11.00 63.54600 Cu( 1.00) Sc 11.00 44.95590 Sc( 1.00) Al 3.00 26.98150 Al( 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: 54769 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 19795 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 144, 44) NL pseudopotentials 0.15 Mb ( 72, 136) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1521) G-vector shells 0.00 Mb ( 401) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.39 Mb ( 144, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.18 Mb ( 136, 2, 44) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 35.99471, renormalised to 36.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 45.8 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 3.0 total cpu time spent up to now is 11.5 secs total energy = -348.30638185 Ry Harris-Foulkes estimate = -348.57532942 Ry estimated scf accuracy < 0.33141992 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.21E-04, avg # of iterations = 4.0 total cpu time spent up to now is 16.4 secs total energy = -348.29606388 Ry Harris-Foulkes estimate = -348.95076908 Ry estimated scf accuracy < 1.88385091 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.21E-04, avg # of iterations = 3.7 total cpu time spent up to now is 20.6 secs total energy = -348.51553853 Ry Harris-Foulkes estimate = -348.52286746 Ry estimated scf accuracy < 0.01879702 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-05, avg # of iterations = 4.8 total cpu time spent up to now is 26.1 secs total energy = -348.52330083 Ry Harris-Foulkes estimate = -348.52532386 Ry estimated scf accuracy < 0.00639171 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 1.9 total cpu time spent up to now is 29.2 secs total energy = -348.52423115 Ry Harris-Foulkes estimate = -348.52425781 Ry estimated scf accuracy < 0.00005970 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-07, avg # of iterations = 4.9 total cpu time spent up to now is 35.1 secs total energy = -348.52433933 Ry Harris-Foulkes estimate = -348.52437294 Ry estimated scf accuracy < 0.00008263 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-07, avg # of iterations = 2.2 total cpu time spent up to now is 38.6 secs total energy = -348.52435708 Ry Harris-Foulkes estimate = -348.52436072 Ry estimated scf accuracy < 0.00001306 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-08, avg # of iterations = 2.0 total cpu time spent up to now is 41.9 secs total energy = -348.52435880 Ry Harris-Foulkes estimate = -348.52435881 Ry estimated scf accuracy < 0.00000022 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-10, avg # of iterations = 4.2 total cpu time spent up to now is 46.5 secs total energy = -348.52435885 Ry Harris-Foulkes estimate = -348.52435890 Ry estimated scf accuracy < 0.00000016 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-10, avg # of iterations = 2.2 total cpu time spent up to now is 49.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2445 PWs) bands (ev): -38.0332 -38.0332 -17.0381 -17.0381 -16.5346 -16.5346 -16.5346 -16.5346 2.2417 2.2417 7.2235 7.2235 7.2235 7.2235 7.2421 7.2421 7.2421 7.2421 7.3784 7.3784 8.1613 8.1613 8.1613 8.1613 8.3127 8.3127 8.6127 8.6127 8.6127 8.6127 10.6464 10.6464 10.7098 10.7098 10.7098 10.7098 13.1689 13.1689 13.1689 13.1689 14.4187 14.4213 14.4298 14.4299 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 0.0000 0.1750 ( 2502 PWs) bands (ev): -38.0329 -38.0329 -17.0400 -17.0400 -16.5381 -16.5381 -16.5353 -16.5353 2.4949 2.4949 7.1666 7.1666 7.1757 7.1757 7.2485 7.2485 7.3744 7.3744 7.4409 7.4409 8.1375 8.1375 8.1553 8.1553 8.3000 8.3000 8.4900 8.4900 8.5040 8.5040 9.8321 9.8321 10.8052 10.8052 10.8391 10.8391 12.7973 12.7973 12.7983 12.7983 13.9568 13.9568 15.0738 15.0745 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 0.0000 0.3499 ( 2475 PWs) bands (ev): -38.0324 -38.0324 -17.0440 -17.0440 -16.5455 -16.5455 -16.5365 -16.5365 3.2217 3.2217 6.9578 6.9578 7.1942 7.1942 7.2794 7.2794 7.5465 7.5465 7.5919 7.5919 8.0643 8.0643 8.0797 8.0797 8.2049 8.2049 8.2147 8.2147 8.2792 8.2792 8.4879 8.4879 10.9664 10.9664 10.9743 10.9743 12.6847 12.6847 12.6918 12.6918 13.4905 13.4905 14.6581 14.6581 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 0.6756 0.6756 0.5386 0.5386 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2470 PWs) bands (ev): -38.0319 -38.0319 -17.0472 -17.0472 -16.5513 -16.5513 -16.5375 -16.5375 4.2847 4.2847 5.9594 5.9594 7.2669 7.2669 7.4102 7.4102 7.6874 7.6874 7.7043 7.7043 7.8529 7.8529 7.9432 7.9432 7.9729 7.9729 8.0322 8.0322 8.1073 8.1073 8.2117 8.2117 10.9129 10.9129 10.9309 10.9309 13.2496 13.2496 13.2628 13.2628 13.3075 13.3075 13.6657 13.6657 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 0.9907 0.9907 0.9660 0.9660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2502 PWs) bands (ev): -38.0329 -38.0329 -17.0400 -17.0400 -16.5381 -16.5381 -16.5353 -16.5353 2.4949 2.4949 7.1666 7.1666 7.1757 7.1757 7.2485 7.2485 7.3744 7.3744 7.4409 7.4409 8.1375 8.1375 8.1553 8.1553 8.3000 8.3000 8.4900 8.4900 8.5040 8.5040 9.8321 9.8321 10.8052 10.8052 10.8391 10.8391 12.7973 12.7973 12.7983 12.7983 13.9568 13.9568 15.0733 15.0753 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 0.1650 0.1166 ( 2481 PWs) bands (ev): -38.0328 -38.0328 -17.0406 -17.0406 -16.5384 -16.5384 -16.5362 -16.5362 2.5781 2.5781 7.0067 7.0067 7.2850 7.2850 7.3177 7.3177 7.3827 7.3827 7.4379 7.4379 8.1377 8.1377 8.1379 8.1379 8.2679 8.2679 8.3457 8.3457 8.6087 8.6087 10.4145 10.4145 10.4440 10.4440 10.4673 10.4673 12.0572 12.0572 13.1433 13.1433 14.6173 14.6173 14.8213 14.8227 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 0.1650 0.2916 ( 2485 PWs) bands (ev): -38.0324 -38.0324 -17.0438 -17.0438 -16.5440 -16.5440 -16.5376 -16.5376 3.1424 3.1424 6.8472 6.8472 7.3152 7.3152 7.3674 7.3674 7.4969 7.4969 7.5740 7.5740 7.9138 7.9138 8.0951 8.0951 8.1480 8.1480 8.2819 8.2819 8.4728 8.4728 9.1717 9.1717 10.4285 10.4285 10.8446 10.8446 11.6785 11.6785 13.0610 13.0610 14.1460 14.1460 14.9295 14.9295 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2481 PWs) bands (ev): -38.0319 -38.0319 -17.0472 -17.0472 -16.5499 -16.5499 -16.5391 -16.5391 4.0909 4.0909 6.3836 6.3836 7.1979 7.1979 7.4206 7.4206 7.6110 7.6110 7.6801 7.6801 7.7715 7.7715 7.9987 7.9987 8.0637 8.0637 8.1263 8.1263 8.2109 8.2109 8.3806 8.3806 10.5446 10.5446 10.6053 10.6053 12.1506 12.1506 13.3218 13.3218 13.5423 13.5423 14.3635 14.3635 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 0.1650-0.5832 ( 2469 PWs) bands (ev): -38.0318 -38.0318 -17.0482 -17.0482 -16.5517 -16.5517 -16.5395 -16.5395 4.7102 4.7102 5.8043 5.8043 7.1830 7.1830 7.4262 7.4262 7.6208 7.6208 7.7501 7.7501 7.8099 7.8099 7.9340 7.9340 7.9889 7.9889 8.0620 8.0620 8.1234 8.1234 8.2660 8.2660 10.2019 10.2019 10.8698 10.8698 12.6815 12.6815 13.1793 13.1793 13.3994 13.3994 14.2509 14.2509 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2462 PWs) bands (ev): -38.0321 -38.0321 -17.0461 -17.0461 -16.5481 -16.5481 -16.5385 -16.5385 3.7432 3.7432 6.7132 6.7132 7.2379 7.2379 7.3582 7.3582 7.5470 7.5470 7.6991 7.6991 7.8291 7.8291 7.9779 7.9779 8.0278 8.0278 8.1186 8.1186 8.2232 8.2232 8.6563 8.6563 9.9360 9.9360 11.3082 11.3082 12.3307 12.3307 13.1385 13.1385 13.6193 13.6193 14.2409 14.2409 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 0.1650-0.2333 ( 2487 PWs) bands (ev): -38.0326 -38.0326 -17.0425 -17.0425 -16.5421 -16.5421 -16.5367 -16.5367 2.9044 2.9044 7.0317 7.0317 7.1665 7.1665 7.3822 7.3822 7.4261 7.4261 7.5485 7.5485 8.0887 8.0887 8.1206 8.1206 8.2602 8.2602 8.2927 8.2927 8.3225 8.3225 9.4838 9.4838 9.9680 9.9680 11.4348 11.4348 12.0712 12.0712 12.9383 12.9383 14.2611 14.2611 14.7322 14.7322 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 0.3299-0.1166 ( 2475 PWs) bands (ev): -38.0324 -38.0324 -17.0440 -17.0440 -16.5455 -16.5455 -16.5365 -16.5365 3.2217 3.2217 6.9578 6.9578 7.1942 7.1942 7.2794 7.2794 7.5465 7.5465 7.5919 7.5919 8.0643 8.0643 8.0797 8.0797 8.2049 8.2049 8.2147 8.2147 8.2792 8.2792 8.4879 8.4879 10.9664 10.9664 10.9743 10.9743 12.6847 12.6847 12.6918 12.6918 13.4905 13.4905 14.6581 14.6581 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 0.6756 0.6756 0.5386 0.5386 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2485 PWs) bands (ev): -38.0324 -38.0324 -17.0438 -17.0438 -16.5440 -16.5440 -16.5376 -16.5376 3.1424 3.1424 6.8472 6.8472 7.3152 7.3152 7.3674 7.3674 7.4969 7.4969 7.5740 7.5740 7.9138 7.9138 8.0951 8.0951 8.1480 8.1480 8.2819 8.2819 8.4728 8.4728 9.1717 9.1717 10.4285 10.4285 10.8446 10.8446 11.6785 11.6785 13.0610 13.0610 14.1460 14.1460 14.9295 14.9295 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2469 PWs) bands (ev): -38.0321 -38.0321 -17.0457 -17.0457 -16.5463 -16.5463 -16.5396 -16.5396 3.5235 3.5235 6.5888 6.5888 7.4291 7.4291 7.4492 7.4492 7.5515 7.5515 7.6053 7.6053 7.6453 7.6453 8.0710 8.0710 8.1292 8.1292 8.3147 8.3147 8.6013 8.6013 10.0789 10.0789 10.1119 10.1119 10.1489 10.1489 10.4740 10.4740 13.0807 13.0807 14.3888 14.3888 14.3998 14.3998 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 0.4082 ( 2468 PWs) bands (ev): -38.0317 -38.0317 -17.0483 -17.0483 -16.5501 -16.5501 -16.5415 -16.5415 4.2826 4.2826 6.3669 6.3669 7.1609 7.1609 7.5067 7.5067 7.5911 7.5911 7.6782 7.6782 7.7430 7.7430 8.0007 8.0007 8.0882 8.0882 8.2736 8.2736 8.4513 8.4513 8.9775 8.9775 9.8275 9.8275 10.1726 10.1726 10.9477 10.9477 13.1815 13.1815 13.6106 13.6106 13.9110 13.9110 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 0.8918 0.8918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2468 PWs) bands (ev): -38.0315 -38.0315 -17.0496 -17.0496 -16.5514 -16.5514 -16.5431 -16.5431 5.0353 5.0353 6.1400 6.1400 6.8101 6.8101 7.5222 7.5222 7.5912 7.5912 7.7089 7.7089 7.8576 7.8576 7.9662 7.9662 8.1133 8.1133 8.1804 8.1804 8.2195 8.2195 8.3622 8.3622 9.3607 9.3607 10.5044 10.5044 11.5132 11.5132 13.2588 13.2588 13.4850 13.4850 13.8257 13.8257 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 0.3299-0.4666 ( 2471 PWs) bands (ev): -38.0317 -38.0317 -17.0486 -17.0486 -16.5503 -16.5503 -16.5421 -16.5421 4.5626 4.5626 6.5906 6.5906 6.8299 6.8299 7.4265 7.4265 7.4974 7.4974 7.7480 7.7480 7.8374 7.8374 7.9402 7.9402 8.0079 8.0079 8.0641 8.0641 8.1732 8.1732 8.7847 8.7847 9.0874 9.0874 10.9596 10.9596 12.3257 12.3257 12.6922 12.6922 13.5646 13.5646 13.8920 13.8920 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 0.7747 0.7747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2462 PWs) bands (ev): -38.0321 -38.0321 -17.0461 -17.0461 -16.5481 -16.5481 -16.5385 -16.5385 3.7432 3.7432 6.7132 6.7132 7.2379 7.2379 7.3582 7.3582 7.5470 7.5470 7.6991 7.6991 7.8291 7.8291 7.9779 7.9779 8.0278 8.0278 8.1186 8.1186 8.2232 8.2232 8.6563 8.6563 9.9360 9.9360 11.3082 11.3082 12.3307 12.3307 13.1385 13.1385 13.6193 13.6193 14.2409 14.2409 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 ( 2470 PWs) bands (ev): -38.0319 -38.0319 -17.0472 -17.0472 -16.5513 -16.5513 -16.5375 -16.5375 4.2847 4.2847 5.9594 5.9594 7.2669 7.2669 7.4102 7.4102 7.6874 7.6874 7.7043 7.7043 7.8529 7.8529 7.9432 7.9432 7.9729 7.9729 8.0322 8.0322 8.1073 8.1073 8.2117 8.2117 10.9129 10.9129 10.9309 10.9309 13.2496 13.2496 13.2628 13.2628 13.3075 13.3075 13.6657 13.6657 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 0.9907 0.9907 0.9660 0.9660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2481 PWs) bands (ev): -38.0319 -38.0319 -17.0472 -17.0472 -16.5499 -16.5499 -16.5391 -16.5391 4.0909 4.0909 6.3836 6.3836 7.1979 7.1979 7.4206 7.4206 7.6110 7.6110 7.6801 7.6801 7.7715 7.7715 7.9987 7.9987 8.0637 8.0637 8.1263 8.1263 8.2109 8.2109 8.3806 8.3806 10.5446 10.5446 10.6053 10.6053 12.1506 12.1506 13.3218 13.3218 13.5423 13.5423 14.3635 14.3635 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 0.4949 0.1750 ( 2468 PWs) bands (ev): -38.0317 -38.0317 -17.0483 -17.0483 -16.5501 -16.5501 -16.5415 -16.5415 4.2826 4.2826 6.3669 6.3669 7.1609 7.1609 7.5067 7.5067 7.5911 7.5911 7.6782 7.6782 7.7430 7.7430 8.0007 8.0007 8.0882 8.0882 8.2736 8.2736 8.4513 8.4513 8.9775 8.9775 9.8275 9.8275 10.1726 10.1726 10.9477 10.9477 13.1815 13.1815 13.6106 13.6106 13.9110 13.9110 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 0.8918 0.8918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2470 PWs) bands (ev): -38.0315 -38.0315 -17.0497 -17.0497 -16.5524 -16.5524 -16.5423 -16.5423 4.7926 4.7926 6.0657 6.0657 7.0738 7.0738 7.5509 7.5509 7.5574 7.5574 7.7646 7.7646 7.7994 7.7994 7.9609 7.9609 8.0118 8.0118 8.3319 8.3319 8.5993 8.5993 9.2327 9.2327 9.9286 9.9286 9.9499 9.9499 10.0263 10.0263 13.0249 13.0249 13.5773 13.5773 13.6246 13.6246 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 ( 2460 PWs) bands (ev): -38.0314 -38.0314 -17.0503 -17.0503 -16.5526 -16.5526 -16.5434 -16.5434 5.2097 5.2097 5.9648 5.9648 6.9088 6.9088 7.5030 7.5030 7.5921 7.5921 7.8242 7.8242 7.8471 7.8471 7.9383 7.9383 8.0613 8.0613 8.2935 8.2935 8.4470 8.4470 8.9312 8.9312 9.0562 9.0562 10.1112 10.1112 10.7540 10.7540 13.2302 13.2302 13.4316 13.4316 13.5325 13.5325 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 ( 2468 PWs) bands (ev): -38.0315 -38.0315 -17.0496 -17.0496 -16.5514 -16.5514 -16.5431 -16.5431 5.0353 5.0353 6.1400 6.1400 6.8101 6.8101 7.5222 7.5222 7.5912 7.5912 7.7089 7.7089 7.8576 7.8576 7.9662 7.9662 8.1133 8.1133 8.1804 8.1804 8.2195 8.2195 8.3622 8.3622 9.3607 9.3607 10.5044 10.5044 11.5132 11.5132 13.2588 13.2588 13.4850 13.4850 13.8257 13.8257 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 0.4949-0.3499 ( 2469 PWs) bands (ev): -38.0318 -38.0318 -17.0482 -17.0482 -16.5517 -16.5517 -16.5395 -16.5395 4.7102 4.7102 5.8043 5.8043 7.1830 7.1830 7.4262 7.4262 7.6208 7.6208 7.7501 7.7501 7.8099 7.8099 7.9340 7.9340 7.9889 7.9889 8.0620 8.0620 8.1234 8.1234 8.2660 8.2660 10.2019 10.2019 10.8698 10.8698 12.6815 12.6815 13.1793 13.1793 13.3994 13.3994 14.2509 14.2509 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2485 PWs) bands (ev): -38.0324 -38.0324 -17.0438 -17.0438 -16.5440 -16.5440 -16.5376 -16.5376 3.1424 3.1424 6.8472 6.8472 7.3152 7.3152 7.3674 7.3674 7.4969 7.4969 7.5740 7.5740 7.9138 7.9138 8.0951 8.0951 8.1480 8.1480 8.2819 8.2819 8.4728 8.4728 9.1717 9.1717 10.4285 10.4285 10.8446 10.8446 11.6785 11.6785 13.0610 13.0610 14.1460 14.1460 14.9295 14.9295 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2487 PWs) bands (ev): -38.0326 -38.0326 -17.0425 -17.0425 -16.5421 -16.5421 -16.5367 -16.5367 2.9044 2.9044 7.0317 7.0317 7.1665 7.1665 7.3822 7.3822 7.4261 7.4261 7.5485 7.5485 8.0887 8.0887 8.1206 8.1206 8.2602 8.2602 8.2927 8.2927 8.3225 8.3225 9.4838 9.4838 9.9680 9.9680 11.4348 11.4348 12.0712 12.0712 12.9383 12.9383 14.2611 14.2611 14.7322 14.7322 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 0.3499 ( 2476 PWs) bands (ev): -38.0320 -38.0320 -17.0466 -17.0466 -16.5479 -16.5479 -16.5401 -16.5401 3.8126 3.8126 6.6459 6.6459 7.3215 7.3215 7.4097 7.4097 7.5123 7.5123 7.6731 7.6731 7.7335 7.7335 8.0252 8.0252 8.0960 8.0960 8.1963 8.1963 8.3062 8.3062 9.2155 9.2155 9.4025 9.4025 10.8939 10.8939 11.6397 11.6397 13.1880 13.1880 13.6749 13.6749 14.2517 14.2517 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 0.9977 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2465 PWs) bands (ev): -38.0316 -38.0316 -17.0489 -17.0489 -16.5508 -16.5508 -16.5421 -16.5421 4.7193 4.7193 6.2594 6.2594 6.9304 6.9304 7.4834 7.4834 7.5923 7.5923 7.7409 7.7409 7.8083 7.8083 7.9651 7.9651 8.0235 8.0235 8.1107 8.1107 8.1973 8.1973 8.5197 8.5197 9.5865 9.5865 10.3301 10.3301 12.2652 12.2652 12.9263 12.9263 13.4527 13.4527 13.9111 13.9111 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 0.4124-0.2333 ( 2481 PWs) bands (ev): -38.0319 -38.0319 -17.0472 -17.0472 -16.5499 -16.5499 -16.5391 -16.5391 4.0909 4.0909 6.3836 6.3836 7.1979 7.1979 7.4206 7.4206 7.6110 7.6110 7.6801 7.6801 7.7715 7.7715 7.9987 7.9987 8.0637 8.0637 8.1263 8.1263 8.2109 8.2109 8.3806 8.3806 10.5446 10.5446 10.6053 10.6053 12.1506 12.1506 13.3218 13.3218 13.5423 13.5423 14.3635 14.3635 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 0.4124-0.0583 ( 2462 PWs) bands (ev): -38.0321 -38.0321 -17.0461 -17.0461 -16.5481 -16.5481 -16.5385 -16.5385 3.7432 3.7432 6.7132 6.7132 7.2379 7.2379 7.3582 7.3582 7.5470 7.5470 7.6991 7.6991 7.8291 7.8291 7.9779 7.9779 8.0278 8.0278 8.1186 8.1186 8.2232 8.2232 8.6563 8.6563 9.9360 9.9360 11.3082 11.3082 12.3307 12.3307 13.1385 13.1385 13.6193 13.6193 14.2409 14.2409 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 0.1166 ( 2476 PWs) bands (ev): -38.0320 -38.0320 -17.0466 -17.0466 -16.5479 -16.5479 -16.5401 -16.5401 3.8126 3.8126 6.6459 6.6459 7.3215 7.3215 7.4097 7.4097 7.5123 7.5123 7.6731 7.6731 7.7335 7.7335 8.0252 8.0252 8.0960 8.0960 8.1963 8.1963 8.3062 8.3062 9.2155 9.2155 9.4025 9.4025 10.8939 10.8939 11.6397 11.6397 13.1880 13.1880 13.6749 13.6749 14.2517 14.2517 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 0.9977 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2468 PWs) bands (ev): -38.0317 -38.0317 -17.0483 -17.0483 -16.5501 -16.5501 -16.5415 -16.5415 4.2826 4.2826 6.3669 6.3669 7.1609 7.1609 7.5067 7.5067 7.5911 7.5911 7.6782 7.6782 7.7430 7.7430 8.0007 8.0007 8.0882 8.0882 8.2736 8.2736 8.4513 8.4513 8.9775 8.9775 9.8275 9.8275 10.1726 10.1726 10.9477 10.9477 13.1815 13.1815 13.6106 13.6106 13.9110 13.9110 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 0.8918 0.8918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2457 PWs) bands (ev): -38.0315 -38.0315 -17.0498 -17.0498 -16.5515 -16.5515 -16.5436 -16.5436 4.9674 4.9674 6.1952 6.1952 6.8804 6.8804 7.5048 7.5048 7.6223 7.6223 7.7789 7.7789 7.8519 7.8519 7.9729 7.9729 8.0991 8.0991 8.2178 8.2178 8.2889 8.2889 9.1121 9.1121 9.1920 9.1920 9.4626 9.4626 11.5357 11.5357 13.1462 13.1462 13.3184 13.3184 13.6556 13.6556 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 0.4124-0.5832 ( 2483 PWs) bands (ev): -38.0315 -38.0315 -17.0502 -17.0502 -16.5510 -16.5510 -16.5448 -16.5448 5.2255 5.2255 6.3681 6.3681 6.5419 6.5419 7.4692 7.4692 7.6873 7.6873 7.7671 7.7671 7.8936 7.8936 7.9558 7.9558 8.0686 8.0686 8.1664 8.1664 8.3308 8.3308 8.5031 8.5031 9.0682 9.0682 9.6633 9.6633 12.1689 12.1689 12.8882 12.8882 13.4078 13.4078 13.6255 13.6255 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 0.4124-0.4082 ( 2465 PWs) bands (ev): -38.0316 -38.0316 -17.0489 -17.0489 -16.5508 -16.5508 -16.5421 -16.5421 4.7193 4.7193 6.2594 6.2594 6.9304 6.9304 7.4834 7.4834 7.5923 7.5923 7.7409 7.7409 7.8083 7.8083 7.9651 7.9651 8.0235 8.0235 8.1107 8.1107 8.1973 8.1973 8.5197 8.5197 9.5865 9.5865 10.3301 10.3301 12.2652 12.2652 12.9263 12.9263 13.4527 13.4527 13.9111 13.9111 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 = 0.1429-0.5774 0.1166 ( 2469 PWs) bands (ev): -38.0318 -38.0318 -17.0482 -17.0482 -16.5517 -16.5517 -16.5395 -16.5395 4.7102 4.7102 5.8043 5.8043 7.1830 7.1830 7.4262 7.4262 7.6208 7.6208 7.7501 7.7501 7.8099 7.8099 7.9340 7.9340 7.9889 7.9889 8.0620 8.0620 8.1234 8.1234 8.2660 8.2660 10.2019 10.2019 10.8698 10.8698 12.6815 12.6815 13.1793 13.1793 13.3994 13.3994 14.2509 14.2509 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2465 PWs) bands (ev): -38.0316 -38.0316 -17.0489 -17.0489 -16.5508 -16.5508 -16.5421 -16.5421 4.7193 4.7193 6.2594 6.2594 6.9304 6.9304 7.4834 7.4834 7.5923 7.5923 7.7409 7.7409 7.8083 7.8083 7.9651 7.9651 8.0235 8.0235 8.1107 8.1107 8.1973 8.1973 8.5197 8.5197 9.5865 9.5865 10.3301 10.3301 12.2652 12.2652 12.9263 12.9263 13.4527 13.4527 13.9111 13.9111 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 = 0.1429-0.5774 0.6415 ( 2457 PWs) bands (ev): -38.0315 -38.0315 -17.0498 -17.0498 -16.5515 -16.5515 -16.5436 -16.5436 4.9674 4.9674 6.1952 6.1952 6.8804 6.8804 7.5048 7.5048 7.6223 7.6223 7.7789 7.7789 7.8519 7.8519 7.9729 7.9729 8.0991 8.0991 8.2178 8.2178 8.2889 8.2889 9.1121 9.1121 9.1920 9.1920 9.4626 9.4626 11.5357 11.5357 13.1462 13.1462 13.3184 13.3184 13.6556 13.6556 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 = 0.1429-0.5774-0.4082 ( 2460 PWs) bands (ev): -38.0314 -38.0314 -17.0503 -17.0503 -16.5526 -16.5526 -16.5434 -16.5434 5.2097 5.2097 5.9648 5.9648 6.9088 6.9088 7.5030 7.5030 7.5921 7.5921 7.8242 7.8242 7.8471 7.8471 7.9383 7.9383 8.0613 8.0613 8.2935 8.2935 8.4470 8.4470 8.9312 8.9312 9.0562 9.0562 10.1112 10.1112 10.7540 10.7540 13.2302 13.2302 13.4316 13.4316 13.5325 13.5325 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 ( 2468 PWs) bands (ev): -38.0315 -38.0315 -17.0496 -17.0496 -16.5514 -16.5514 -16.5431 -16.5431 5.0353 5.0353 6.1400 6.1400 6.8101 6.8101 7.5222 7.5222 7.5912 7.5912 7.7089 7.7089 7.8576 7.8576 7.9662 7.9662 8.1133 8.1133 8.1804 8.1804 8.2195 8.2195 8.3622 8.3622 9.3607 9.3607 10.5044 10.5044 11.5132 11.5132 13.2588 13.2588 13.4850 13.4850 13.8257 13.8257 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 0.2333 ( 2465 PWs) bands (ev): -38.0316 -38.0316 -17.0489 -17.0489 -16.5508 -16.5508 -16.5421 -16.5421 4.7193 4.7193 6.2594 6.2594 6.9304 6.9304 7.4834 7.4834 7.5923 7.5923 7.7409 7.7409 7.8083 7.8083 7.9651 7.9651 8.0235 8.0235 8.1107 8.1107 8.1973 8.1973 8.5197 8.5197 9.5865 9.5865 10.3301 10.3301 12.2652 12.2652 12.9263 12.9263 13.4527 13.4527 13.9111 13.9111 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 0.4082 ( 2471 PWs) bands (ev): -38.0317 -38.0317 -17.0486 -17.0486 -16.5503 -16.5503 -16.5421 -16.5421 4.5626 4.5626 6.5906 6.5906 6.8299 6.8299 7.4265 7.4265 7.4974 7.4974 7.7480 7.7480 7.8374 7.8374 7.9402 7.9402 8.0079 8.0079 8.0641 8.0641 8.1732 8.1732 8.7847 8.7847 9.0874 9.0874 10.9596 10.9596 12.3257 12.3257 12.6922 12.6922 13.5646 13.5646 13.8920 13.8920 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 0.7747 0.7747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2483 PWs) bands (ev): -38.0315 -38.0315 -17.0502 -17.0502 -16.5510 -16.5510 -16.5448 -16.5448 5.2255 5.2255 6.3681 6.3681 6.5419 6.5419 7.4692 7.4692 7.6873 7.6873 7.7671 7.7671 7.8936 7.8936 7.9558 7.9558 8.0686 8.0686 8.1664 8.1664 8.3308 8.3308 8.5031 8.5031 9.0682 9.0682 9.6633 9.6633 12.1689 12.1689 12.8882 12.8882 13.4078 13.4078 13.6255 13.6255 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 the Fermi energy is 10.9764 ev ! total energy = -348.52435887 Ry Harris-Foulkes estimate = -348.52435887 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -119.35817172 Ry hartree contribution = 96.58636789 Ry xc contribution = -109.33529306 Ry ewald contribution = -216.41710282 Ry smearing contrib. (-TS) = -0.00015917 Ry convergence has been achieved in 10 iterations Writing output data file ScAlCu2.save init_run : 1.66s CPU 1.72s WALL ( 1 calls) electrons : 44.24s CPU 45.13s WALL ( 1 calls) Called by init_run: wfcinit : 1.32s CPU 1.34s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 36.51s CPU 37.27s WALL ( 11 calls) sum_band : 6.79s CPU 6.89s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 0.92s CPU 0.93s WALL ( 11 calls) mix_rho : 0.02s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.07s WALL ( 1012 calls) cegterg : 35.23s CPU 35.74s WALL ( 484 calls) Called by sum_band: sum_band:bec : 1.98s CPU 1.97s WALL ( 484 calls) addusdens : 0.62s CPU 0.62s WALL ( 11 calls) Called by *egterg: h_psi : 23.28s CPU 23.63s WALL ( 2088 calls) s_psi : 1.34s CPU 1.39s WALL ( 2088 calls) g_psi : 0.02s CPU 0.03s WALL ( 1560 calls) cdiaghg : 9.37s CPU 9.51s WALL ( 2000 calls) cegterg:over : 0.75s CPU 0.79s WALL ( 1560 calls) cegterg:upda : 0.60s CPU 0.59s WALL ( 1560 calls) cegterg:last : 0.29s CPU 0.23s WALL ( 494 calls) cdiaghg:chol : 0.55s CPU 0.54s WALL ( 2000 calls) cdiaghg:inve : 0.26s CPU 0.28s WALL ( 2000 calls) cdiaghg:para : 0.50s CPU 0.56s WALL ( 4000 calls) Called by h_psi: h_psi:vloc : 20.28s CPU 20.63s WALL ( 2088 calls) h_psi:vnl : 2.96s CPU 2.96s WALL ( 2088 calls) add_vuspsi : 1.62s CPU 1.60s WALL ( 2088 calls) General routines calbec : 1.72s CPU 1.74s WALL ( 2572 calls) fft : 0.09s CPU 0.10s WALL ( 335 calls) ffts : 0.02s CPU 0.01s WALL ( 88 calls) fftw : 22.15s CPU 22.61s WALL ( 289508 calls) interpolate : 0.04s CPU 0.04s WALL ( 88 calls) Parallel routines fft_scatter : 8.30s CPU 8.76s WALL ( 289931 calls) PWSCF : 49.70s CPU 52.27s WALL This run was terminated on: 18:37: 5 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=