Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:39:44 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: 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 74 32 9 2550 718 117 Max 75 33 10 2554 739 121 Sum 2689 1159 349 91881 26229 4279 bravais-lattice index = 14 lattice parameter (alat) = 8.4544 a.u. unit-cell volume = 427.2972 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.454378 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 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. # 2 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 Sc 11.00 44.95590 Sc( 1.00) Pd 18.00 106.42000 Pd( 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: 91881 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 26229 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 188, 60) NL pseudopotentials 0.20 Mb ( 94, 136) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2551) G-vector shells 0.00 Mb ( 585) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.69 Mb ( 188, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.25 Mb ( 136, 2, 60) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 49.99441, renormalised to 50.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 59.8 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.57E-04, avg # of iterations = 1.4 total cpu time spent up to now is 15.6 secs total energy = -621.95510109 Ry Harris-Foulkes estimate = -622.25494921 Ry estimated scf accuracy < 0.36488083 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-04, avg # of iterations = 4.5 total cpu time spent up to now is 24.3 secs total energy = -621.30413333 Ry Harris-Foulkes estimate = -622.66225823 Ry estimated scf accuracy < 5.66968739 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-04, avg # of iterations = 4.3 total cpu time spent up to now is 32.4 secs total energy = -622.17150419 Ry Harris-Foulkes estimate = -622.19527680 Ry estimated scf accuracy < 0.09802016 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 1.0 total cpu time spent up to now is 37.0 secs total energy = -622.16097219 Ry Harris-Foulkes estimate = -622.17579907 Ry estimated scf accuracy < 0.05262261 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 3.4 total cpu time spent up to now is 43.2 secs total energy = -622.16943778 Ry Harris-Foulkes estimate = -622.16981693 Ry estimated scf accuracy < 0.00108381 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-06, avg # of iterations = 3.7 total cpu time spent up to now is 49.8 secs total energy = -622.16973419 Ry Harris-Foulkes estimate = -622.16973356 Ry estimated scf accuracy < 0.00000722 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-08, avg # of iterations = 4.1 total cpu time spent up to now is 58.1 secs total energy = -622.16973872 Ry Harris-Foulkes estimate = -622.16974241 Ry estimated scf accuracy < 0.00001056 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-08, avg # of iterations = 2.9 total cpu time spent up to now is 63.5 secs total energy = -622.16974011 Ry Harris-Foulkes estimate = -622.16974015 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-10, avg # of iterations = 4.5 total cpu time spent up to now is 71.5 secs total energy = -622.16974024 Ry Harris-Foulkes estimate = -622.16974025 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-11, avg # of iterations = 2.0 total cpu time spent up to now is 76.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -69.3980 -69.3980 -69.3905 -69.3905 -38.2313 -38.2313 -38.2018 -38.2018 -33.9483 -33.9483 -33.7692 -33.7692 -33.7692 -33.7692 -33.7268 -33.7268 -33.7268 -33.7268 -12.9508 -12.9508 -12.4459 -12.4459 -12.4459 -12.4459 7.0010 7.0010 10.7262 10.7262 10.7262 10.7262 10.7828 10.7828 10.7828 10.7828 10.9737 10.9737 12.6998 12.6998 12.6998 12.6998 12.9567 12.9567 13.7752 13.7752 13.7752 13.7752 15.4971 15.4971 15.7114 15.7114 15.7114 15.7114 18.0121 18.0121 18.0121 18.0121 19.9404 19.9404 19.9896 19.9896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 3284 PWs) bands (ev): -69.3976 -69.3976 -69.3909 -69.3909 -38.2299 -38.2299 -38.2034 -38.2034 -33.9576 -33.9576 -33.7671 -33.7671 -33.7668 -33.7668 -33.7290 -33.7290 -33.7196 -33.7196 -12.9512 -12.9512 -12.4476 -12.4476 -12.4456 -12.4456 7.2518 7.2518 10.6905 10.6905 10.7048 10.7048 10.8075 10.8075 10.9916 10.9916 11.0892 11.0892 12.6380 12.6380 12.6769 12.6769 12.9262 12.9262 13.4468 13.4468 13.4854 13.4854 14.8488 14.8488 15.8525 15.8525 15.9580 15.9580 17.8062 17.8062 17.8174 17.8174 19.3734 19.3734 20.3169 20.3169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 3272 PWs) bands (ev): -69.3966 -69.3966 -69.3919 -69.3919 -38.2260 -38.2260 -38.2079 -38.2079 -33.9773 -33.9773 -33.7614 -33.7614 -33.7586 -33.7586 -33.7350 -33.7350 -33.7075 -33.7075 -12.9521 -12.9521 -12.4515 -12.4515 -12.4450 -12.4450 7.9366 7.9366 10.6792 10.6792 10.8146 10.8146 10.9368 10.9368 11.3331 11.3331 11.3998 11.3998 12.4569 12.4569 12.4928 12.4928 12.7455 12.7455 12.8150 12.8150 12.9314 12.9314 13.5201 13.5201 16.2109 16.2109 16.2585 16.2585 17.7058 17.7058 17.7187 17.7187 19.0383 19.0383 19.4534 19.4534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 3269 PWs) bands (ev): -69.3950 -69.3950 -69.3934 -69.3934 -38.2204 -38.2204 -38.2139 -38.2139 -33.9918 -33.9918 -33.7530 -33.7530 -33.7502 -33.7502 -33.7435 -33.7435 -33.7008 -33.7008 -12.9528 -12.9528 -12.4546 -12.4546 -12.4446 -12.4446 8.7743 8.7743 10.5242 10.5242 11.0176 11.0176 11.2247 11.2247 11.7021 11.7021 11.7071 11.7071 12.0864 12.0864 12.1810 12.1810 12.2532 12.2532 12.3361 12.3361 12.4785 12.4785 12.9046 12.9046 16.2728 16.2728 16.2849 16.2849 18.0230 18.0230 18.0238 18.0238 18.2011 18.2011 19.1686 19.1686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 3284 PWs) bands (ev): -69.3976 -69.3976 -69.3909 -69.3909 -38.2299 -38.2299 -38.2034 -38.2034 -33.9576 -33.9576 -33.7671 -33.7671 -33.7668 -33.7668 -33.7290 -33.7290 -33.7196 -33.7196 -12.9512 -12.9512 -12.4476 -12.4476 -12.4456 -12.4456 7.2518 7.2518 10.6905 10.6905 10.7048 10.7048 10.8075 10.8075 10.9916 10.9916 11.0892 11.0892 12.6380 12.6380 12.6769 12.6769 12.9262 12.9262 13.4468 13.4468 13.4854 13.4854 14.8488 14.8488 15.8525 15.8525 15.9580 15.9580 17.8062 17.8062 17.8174 17.8174 19.3734 19.3734 20.3169 20.3171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 3275 PWs) bands (ev): -69.3975 -69.3975 -69.3909 -69.3909 -38.2295 -38.2295 -38.2039 -38.2039 -33.9607 -33.9607 -33.7702 -33.7702 -33.7631 -33.7631 -33.7260 -33.7260 -33.7200 -33.7200 -12.9513 -12.9513 -12.4479 -12.4479 -12.4458 -12.4458 7.3337 7.3337 10.4800 10.4800 10.8274 10.8274 10.9318 10.9318 11.0259 11.0259 11.1000 11.1000 12.6294 12.6294 12.6580 12.6580 12.8801 12.8801 13.1012 13.1012 13.7654 13.7654 15.2854 15.2854 15.4328 15.4328 15.8330 15.8330 17.4770 17.4770 17.8379 17.8379 19.3066 19.3066 20.3392 20.3392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3268 PWs) bands (ev): -69.3968 -69.3968 -69.3917 -69.3917 -38.2267 -38.2267 -38.2071 -38.2071 -33.9767 -33.9767 -33.7680 -33.7680 -33.7559 -33.7559 -33.7295 -33.7295 -33.7096 -33.7096 -12.9520 -12.9520 -12.4507 -12.4507 -12.4457 -12.4457 7.8658 7.8658 10.3630 10.3630 10.9468 10.9468 11.0871 11.0871 11.2553 11.2553 11.3828 11.3828 12.2969 12.2969 12.5136 12.5136 12.6336 12.6336 12.9018 12.9018 13.3993 13.3993 14.3065 14.3065 15.4996 15.4996 16.3032 16.3032 17.1362 17.1362 17.6869 17.6869 19.3134 19.3134 19.4925 19.4925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 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 ( 3277 PWs) bands (ev): -69.3955 -69.3955 -69.3929 -69.3929 -38.2221 -38.2221 -38.2123 -38.2123 -33.9927 -33.9927 -33.7613 -33.7613 -33.7480 -33.7480 -33.7360 -33.7360 -33.7015 -33.7015 -12.9528 -12.9528 -12.4536 -12.4536 -12.4456 -12.4456 8.6369 8.6369 10.4150 10.4150 11.1266 11.1266 11.2456 11.2456 11.5354 11.5354 11.6674 11.6674 11.8843 11.8843 12.2828 12.2828 12.4392 12.4392 12.5766 12.5766 12.7737 12.7737 13.2914 13.2914 15.8830 15.8830 16.1506 16.1506 17.4272 17.4272 17.8497 17.8497 18.3219 18.3219 19.3165 19.3165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 3274 PWs) bands (ev): -69.3944 -69.3944 -69.3940 -69.3940 -38.2182 -38.2182 -38.2163 -38.2163 -33.9974 -33.9974 -33.7566 -33.7566 -33.7451 -33.7451 -33.7405 -33.7405 -33.6995 -33.6995 -12.9530 -12.9530 -12.4544 -12.4544 -12.4457 -12.4457 8.9775 8.9775 10.5404 10.5404 11.0453 11.0453 11.2875 11.2875 11.5807 11.5807 11.8141 11.8141 11.9542 11.9542 12.1557 12.1557 12.2598 12.2598 12.3688 12.3688 12.5627 12.5627 12.9994 12.9994 15.7741 15.7741 16.2405 16.2405 17.7413 17.7413 17.9756 17.9756 18.0209 18.0209 19.1749 19.1749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 3272 PWs) bands (ev): -69.3959 -69.3959 -69.3925 -69.3925 -38.2236 -38.2236 -38.2106 -38.2106 -33.9879 -33.9879 -33.7607 -33.7607 -33.7513 -33.7513 -33.7364 -33.7364 -33.7031 -33.7031 -12.9526 -12.9526 -12.4527 -12.4527 -12.4457 -12.4457 8.3725 8.3725 10.5373 10.5373 10.9521 10.9521 11.1941 11.1941 11.4579 11.4579 11.6656 11.6656 12.1793 12.1793 12.2745 12.2745 12.3937 12.3937 12.5440 12.5440 12.7643 12.7643 13.7511 13.7511 15.3556 15.3556 16.6728 16.6728 17.4948 17.4948 17.8251 17.8251 18.5866 18.5866 19.4824 19.4824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3281 PWs) bands (ev): -69.3970 -69.3970 -69.3914 -69.3914 -38.2277 -38.2277 -38.2059 -38.2059 -33.9703 -33.9703 -33.7660 -33.7660 -33.7605 -33.7605 -33.7309 -33.7309 -33.7120 -33.7120 -12.9518 -12.9518 -12.4497 -12.4497 -12.4457 -12.4457 7.6443 7.6443 10.5652 10.5652 10.7454 10.7454 11.0194 11.0194 11.1455 11.1455 11.3066 11.3066 12.5176 12.5176 12.5799 12.5799 12.8746 12.8746 12.9622 12.9622 13.1115 13.1115 14.8532 14.8532 14.9563 14.9563 16.6537 16.6537 17.3689 17.3689 17.7934 17.7934 19.4684 19.4684 20.0501 20.0501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3272 PWs) bands (ev): -69.3966 -69.3966 -69.3919 -69.3919 -38.2260 -38.2260 -38.2079 -38.2079 -33.9773 -33.9773 -33.7614 -33.7614 -33.7586 -33.7586 -33.7350 -33.7350 -33.7075 -33.7075 -12.9521 -12.9521 -12.4515 -12.4515 -12.4450 -12.4450 7.9366 7.9366 10.6792 10.6792 10.8146 10.8146 10.9368 10.9368 11.3331 11.3331 11.3998 11.3998 12.4569 12.4569 12.4928 12.4928 12.7455 12.7455 12.8150 12.8150 12.9314 12.9314 13.5201 13.5201 16.2109 16.2109 16.2585 16.2585 17.7058 17.7058 17.7187 17.7187 19.0383 19.0383 19.4534 19.4534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 3268 PWs) bands (ev): -69.3968 -69.3968 -69.3917 -69.3917 -38.2267 -38.2267 -38.2071 -38.2071 -33.9767 -33.9767 -33.7680 -33.7680 -33.7559 -33.7559 -33.7295 -33.7295 -33.7096 -33.7096 -12.9520 -12.9520 -12.4507 -12.4507 -12.4457 -12.4457 7.8658 7.8658 10.3630 10.3630 10.9468 10.9468 11.0871 11.0871 11.2553 11.2553 11.3828 11.3828 12.2969 12.2969 12.5136 12.5136 12.6336 12.6336 12.9018 12.9018 13.3993 13.3993 14.3065 14.3065 15.4996 15.4996 16.3032 16.3032 17.1361 17.1361 17.6869 17.6869 19.3134 19.3134 19.4925 19.4925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 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 ( 3283 PWs) bands (ev): -69.3964 -69.3964 -69.3920 -69.3920 -38.2256 -38.2256 -38.2086 -38.2086 -33.9863 -33.9863 -33.7727 -33.7727 -33.7494 -33.7494 -33.7240 -33.7240 -33.7070 -33.7070 -12.9525 -12.9525 -12.4522 -12.4522 -12.4459 -12.4459 8.2044 8.2044 10.0868 10.0868 11.0734 11.0734 11.2901 11.2901 11.4542 11.4542 11.4640 11.4640 11.8115 11.8115 12.4441 12.4441 12.5602 12.5602 13.0043 13.0043 13.7452 13.7452 14.9016 14.9016 15.0440 15.0440 15.9089 15.9089 16.2485 16.2485 17.4224 17.4224 19.1121 19.1121 19.2789 19.2800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4082 ( 3272 PWs) bands (ev): -69.3957 -69.3957 -69.3928 -69.3928 -38.2228 -38.2228 -38.2118 -38.2118 -33.9987 -33.9987 -33.7705 -33.7705 -33.7428 -33.7428 -33.7263 -33.7263 -33.7007 -33.7007 -12.9531 -12.9531 -12.4539 -12.4539 -12.4463 -12.4463 8.7557 8.7557 10.1097 10.1097 11.2044 11.2044 11.2456 11.2456 11.6105 11.6105 11.6519 11.6519 11.7672 11.7672 12.2851 12.2851 12.4766 12.4766 12.9082 12.9082 13.3358 13.3358 14.1247 14.1247 15.2601 15.2601 15.6105 15.6105 16.4067 16.4067 17.4095 17.4095 18.4092 18.4092 18.6839 18.6839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2924 0.2924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 3262 PWs) bands (ev): -69.3946 -69.3946 -69.3938 -69.3938 -38.2190 -38.2190 -38.2158 -38.2158 -34.0047 -34.0047 -33.7645 -33.7645 -33.7396 -33.7396 -33.7318 -33.7318 -33.6982 -33.6982 -12.9533 -12.9533 -12.4540 -12.4540 -12.4473 -12.4473 9.0795 9.0795 10.5373 10.5373 10.8732 10.8732 11.4115 11.4115 11.5105 11.5105 11.7027 11.7027 12.0844 12.0844 12.2095 12.2095 12.5677 12.5677 12.7144 12.7144 12.8611 12.8611 13.1805 13.1805 15.0747 15.0747 15.8131 15.8131 16.8441 16.8441 17.8673 17.8673 18.1027 18.1027 18.3644 18.3644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 3252 PWs) bands (ev): -69.3949 -69.3949 -69.3935 -69.3935 -38.2200 -38.2200 -38.2145 -38.2145 -34.0001 -34.0001 -33.7605 -33.7605 -33.7408 -33.7408 -33.7384 -33.7384 -33.6992 -33.6992 -12.9530 -12.9530 -12.4532 -12.4532 -12.4472 -12.4472 8.8893 8.8893 10.6265 10.6265 11.1461 11.1461 11.3084 11.3084 11.3521 11.3521 11.8163 11.8163 12.0409 12.0409 12.2020 12.2020 12.2675 12.2675 12.4014 12.4014 12.6360 12.6360 13.8211 13.8211 14.7384 14.7384 16.3519 16.3519 17.4738 17.4738 17.6966 17.6966 18.0773 18.0773 18.5376 18.5376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 3272 PWs) bands (ev): -69.3959 -69.3959 -69.3925 -69.3925 -38.2236 -38.2236 -38.2106 -38.2106 -33.9879 -33.9879 -33.7607 -33.7607 -33.7513 -33.7513 -33.7364 -33.7364 -33.7031 -33.7031 -12.9526 -12.9526 -12.4527 -12.4527 -12.4457 -12.4457 8.3725 8.3725 10.5373 10.5373 10.9521 10.9521 11.1941 11.1941 11.4579 11.4579 11.6656 11.6656 12.1793 12.1793 12.2745 12.2745 12.3937 12.3937 12.5440 12.5440 12.7643 12.7643 13.7511 13.7511 15.3556 15.3556 16.6728 16.6728 17.4948 17.4948 17.8251 17.8251 18.5866 18.5866 19.4824 19.4824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3269 PWs) bands (ev): -69.3950 -69.3950 -69.3934 -69.3934 -38.2204 -38.2204 -38.2139 -38.2139 -33.9918 -33.9918 -33.7530 -33.7530 -33.7502 -33.7502 -33.7435 -33.7435 -33.7008 -33.7008 -12.9528 -12.9528 -12.4546 -12.4546 -12.4446 -12.4446 8.7743 8.7743 10.5242 10.5242 11.0176 11.0176 11.2247 11.2247 11.7021 11.7021 11.7071 11.7071 12.0864 12.0864 12.1810 12.1810 12.2532 12.2532 12.3361 12.3361 12.4785 12.4785 12.9046 12.9046 16.2728 16.2728 16.2849 16.2849 18.0230 18.0230 18.0238 18.0238 18.2011 18.2011 19.1686 19.1686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 3277 PWs) bands (ev): -69.3955 -69.3955 -69.3929 -69.3929 -38.2221 -38.2221 -38.2123 -38.2123 -33.9927 -33.9927 -33.7613 -33.7613 -33.7480 -33.7480 -33.7360 -33.7360 -33.7015 -33.7015 -12.9528 -12.9528 -12.4536 -12.4536 -12.4456 -12.4456 8.6369 8.6369 10.4150 10.4150 11.1266 11.1266 11.2456 11.2456 11.5354 11.5354 11.6674 11.6674 11.8843 11.8843 12.2828 12.2828 12.4392 12.4392 12.5766 12.5766 12.7737 12.7737 13.2914 13.2914 15.8830 15.8830 16.1506 16.1506 17.4272 17.4272 17.8497 17.8497 18.3219 18.3219 19.3165 19.3165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 3272 PWs) bands (ev): -69.3957 -69.3957 -69.3928 -69.3928 -38.2228 -38.2228 -38.2118 -38.2118 -33.9987 -33.9987 -33.7705 -33.7705 -33.7428 -33.7428 -33.7263 -33.7263 -33.7007 -33.7007 -12.9531 -12.9531 -12.4539 -12.4539 -12.4463 -12.4463 8.7557 8.7557 10.1097 10.1097 11.2044 11.2044 11.2456 11.2456 11.6105 11.6105 11.6519 11.6519 11.7672 11.7672 12.2851 12.2851 12.4766 12.4766 12.9082 12.9082 13.3358 13.3358 14.1247 14.1247 15.2601 15.2601 15.6105 15.6105 16.4067 16.4067 17.4095 17.4095 18.4092 18.4092 18.6839 18.6839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2924 0.2924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 3286 PWs) bands (ev): -69.3956 -69.3956 -69.3929 -69.3929 -38.2224 -38.2224 -38.2125 -38.2125 -34.0052 -34.0052 -33.7746 -33.7746 -33.7383 -33.7383 -33.7224 -33.7224 -33.6981 -33.6981 -12.9534 -12.9534 -12.4554 -12.4554 -12.4460 -12.4460 8.9722 8.9722 10.0743 10.0743 11.0197 11.0197 11.2928 11.2928 11.7403 11.7403 11.8137 11.8137 11.8767 11.8767 12.2005 12.2005 12.2838 12.2838 13.0657 13.0657 13.7348 13.7348 14.7602 14.7602 14.8725 14.8725 15.0021 15.0021 15.8761 15.8761 17.0605 17.0605 18.2252 18.2252 18.2448 18.2448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 3280 PWs) bands (ev): -69.3952 -69.3952 -69.3932 -69.3932 -38.2210 -38.2210 -38.2139 -38.2139 -34.0080 -34.0080 -33.7718 -33.7718 -33.7371 -33.7371 -33.7246 -33.7246 -33.6972 -33.6972 -12.9535 -12.9535 -12.4552 -12.4552 -12.4467 -12.4467 9.0853 9.0853 10.2919 10.2919 10.8833 10.8833 11.3714 11.3714 11.5513 11.5513 11.9687 11.9687 11.9897 11.9897 12.1240 12.1240 12.5415 12.5415 12.9620 12.9620 13.3151 13.3151 14.0478 14.0478 14.7523 14.7523 15.2302 15.2302 16.2459 16.2459 17.3035 17.3035 18.0487 18.0487 18.0938 18.0938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 3262 PWs) bands (ev): -69.3946 -69.3946 -69.3938 -69.3938 -38.2190 -38.2190 -38.2158 -38.2158 -34.0047 -34.0047 -33.7645 -33.7645 -33.7396 -33.7396 -33.7318 -33.7318 -33.6982 -33.6982 -12.9533 -12.9533 -12.4540 -12.4540 -12.4473 -12.4473 9.0795 9.0795 10.5373 10.5373 10.8732 10.8732 11.4115 11.4115 11.5105 11.5105 11.7027 11.7027 12.0844 12.0844 12.2095 12.2095 12.5677 12.5677 12.7144 12.7144 12.8611 12.8611 13.1805 13.1805 15.0747 15.0747 15.8131 15.8131 16.8441 16.8441 17.8673 17.8673 18.1027 18.1027 18.3644 18.3644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 3274 PWs) bands (ev): -69.3944 -69.3944 -69.3940 -69.3940 -38.2182 -38.2182 -38.2163 -38.2163 -33.9974 -33.9974 -33.7566 -33.7566 -33.7451 -33.7451 -33.7405 -33.7405 -33.6995 -33.6995 -12.9530 -12.9530 -12.4544 -12.4544 -12.4457 -12.4457 8.9775 8.9775 10.5404 10.5404 11.0453 11.0453 11.2875 11.2875 11.5807 11.5807 11.8141 11.8141 11.9542 11.9542 12.1557 12.1557 12.2598 12.2598 12.3688 12.3688 12.5627 12.5627 12.9994 12.9994 15.7741 15.7741 16.2405 16.2405 17.7413 17.7413 17.9756 17.9756 18.0209 18.0209 19.1749 19.1749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 3268 PWs) bands (ev): -69.3968 -69.3968 -69.3917 -69.3917 -38.2267 -38.2267 -38.2071 -38.2071 -33.9767 -33.9767 -33.7680 -33.7680 -33.7559 -33.7559 -33.7295 -33.7295 -33.7096 -33.7096 -12.9520 -12.9520 -12.4507 -12.4507 -12.4457 -12.4457 7.8658 7.8658 10.3630 10.3630 10.9468 10.9468 11.0871 11.0871 11.2553 11.2553 11.3828 11.3828 12.2969 12.2969 12.5136 12.5136 12.6336 12.6336 12.9018 12.9018 13.3993 13.3993 14.3065 14.3065 15.4996 15.4996 16.3032 16.3032 17.1361 17.1361 17.6869 17.6869 19.3134 19.3134 19.4925 19.4925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 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 ( 3281 PWs) bands (ev): -69.3970 -69.3970 -69.3914 -69.3914 -38.2277 -38.2277 -38.2059 -38.2059 -33.9703 -33.9703 -33.7660 -33.7660 -33.7605 -33.7605 -33.7309 -33.7309 -33.7120 -33.7120 -12.9518 -12.9518 -12.4497 -12.4497 -12.4457 -12.4457 7.6443 7.6443 10.5652 10.5652 10.7454 10.7454 11.0194 11.0194 11.1455 11.1455 11.3066 11.3066 12.5176 12.5176 12.5799 12.5799 12.8746 12.8746 12.9622 12.9622 13.1115 13.1115 14.8532 14.8532 14.9563 14.9563 16.6537 16.6537 17.3689 17.3689 17.7934 17.7934 19.4684 19.4684 20.0501 20.0501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3274 PWs) bands (ev): -69.3960 -69.3960 -69.3925 -69.3925 -38.2238 -38.2238 -38.2105 -38.2105 -33.9907 -33.9907 -33.7664 -33.7664 -33.7481 -33.7481 -33.7310 -33.7310 -33.7031 -33.7031 -12.9527 -12.9527 -12.4526 -12.4526 -12.4463 -12.4463 8.4280 8.4280 10.2801 10.2801 11.1080 11.1080 11.2868 11.2868 11.4684 11.4684 11.6247 11.6247 11.8506 11.8506 12.3436 12.3436 12.5008 12.5008 12.7461 12.7461 13.0172 13.0172 14.4577 14.4577 14.7457 14.7457 16.4714 16.4714 16.9013 16.9013 17.6481 17.6481 18.6475 18.6475 19.0519 19.0519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 3268 PWs) bands (ev): -69.3948 -69.3948 -69.3936 -69.3936 -38.2197 -38.2197 -38.2149 -38.2149 -34.0015 -34.0015 -33.7624 -33.7624 -33.7414 -33.7414 -33.7348 -33.7348 -33.6990 -33.6990 -12.9531 -12.9531 -12.4536 -12.4536 -12.4471 -12.4471 8.9746 8.9746 10.4906 10.4906 11.0314 11.0314 11.2712 11.2712 11.6001 11.6001 11.7962 11.7962 11.9626 11.9626 12.2273 12.2273 12.3420 12.3420 12.5481 12.5481 12.7304 12.7304 13.4882 13.4882 15.1913 15.1913 15.8659 15.8659 17.3746 17.3746 17.7213 17.7213 17.9649 17.9649 18.5974 18.5974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 3277 PWs) bands (ev): -69.3955 -69.3955 -69.3929 -69.3929 -38.2221 -38.2221 -38.2123 -38.2123 -33.9927 -33.9927 -33.7613 -33.7613 -33.7480 -33.7480 -33.7360 -33.7360 -33.7015 -33.7015 -12.9528 -12.9528 -12.4536 -12.4536 -12.4456 -12.4456 8.6369 8.6369 10.4150 10.4150 11.1266 11.1266 11.2456 11.2456 11.5354 11.5354 11.6674 11.6674 11.8843 11.8843 12.2828 12.2828 12.4392 12.4392 12.5766 12.5766 12.7737 12.7737 13.2914 13.2914 15.8830 15.8830 16.1506 16.1506 17.4272 17.4272 17.8497 17.8497 18.3219 18.3219 19.3165 19.3165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 3272 PWs) bands (ev): -69.3959 -69.3959 -69.3925 -69.3925 -38.2236 -38.2236 -38.2106 -38.2106 -33.9879 -33.9879 -33.7607 -33.7607 -33.7513 -33.7513 -33.7364 -33.7364 -33.7031 -33.7031 -12.9526 -12.9526 -12.4527 -12.4527 -12.4457 -12.4457 8.3725 8.3725 10.5374 10.5374 10.9521 10.9521 11.1941 11.1941 11.4579 11.4579 11.6656 11.6656 12.1793 12.1793 12.2745 12.2745 12.3937 12.3937 12.5440 12.5440 12.7643 12.7643 13.7511 13.7511 15.3556 15.3556 16.6728 16.6728 17.4948 17.4948 17.8251 17.8251 18.5866 18.5866 19.4824 19.4824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3274 PWs) bands (ev): -69.3960 -69.3960 -69.3925 -69.3925 -38.2238 -38.2238 -38.2105 -38.2105 -33.9907 -33.9907 -33.7664 -33.7664 -33.7481 -33.7481 -33.7310 -33.7310 -33.7031 -33.7031 -12.9527 -12.9527 -12.4526 -12.4526 -12.4463 -12.4463 8.4280 8.4280 10.2801 10.2801 11.1080 11.1080 11.2868 11.2868 11.4684 11.4684 11.6247 11.6247 11.8506 11.8506 12.3436 12.3436 12.5008 12.5008 12.7461 12.7461 13.0172 13.0172 14.4577 14.4577 14.7457 14.7457 16.4714 16.4714 16.9013 16.9013 17.6481 17.6481 18.6475 18.6475 19.0519 19.0519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2916 ( 3272 PWs) bands (ev): -69.3957 -69.3957 -69.3928 -69.3928 -38.2228 -38.2228 -38.2118 -38.2118 -33.9987 -33.9987 -33.7705 -33.7705 -33.7428 -33.7428 -33.7263 -33.7263 -33.7007 -33.7007 -12.9531 -12.9531 -12.4539 -12.4539 -12.4463 -12.4463 8.7557 8.7557 10.1097 10.1097 11.2044 11.2044 11.2456 11.2456 11.6105 11.6105 11.6519 11.6519 11.7672 11.7672 12.2851 12.2851 12.4766 12.4766 12.9082 12.9082 13.3358 13.3358 14.1247 14.1247 15.2601 15.2601 15.6105 15.6105 16.4067 16.4067 17.4095 17.4095 18.4092 18.4092 18.6839 18.6839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2924 0.2924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 3265 PWs) bands (ev): -69.3951 -69.3951 -69.3933 -69.3933 -38.2207 -38.2207 -38.2141 -38.2141 -34.0061 -34.0061 -33.7690 -33.7690 -33.7383 -33.7383 -33.7274 -33.7274 -33.6979 -33.6979 -12.9534 -12.9534 -12.4543 -12.4543 -12.4472 -12.4472 9.0554 9.0554 10.3032 10.3032 10.9243 10.9243 11.3288 11.3288 11.5481 11.5481 11.8930 11.8930 12.0220 12.0220 12.2226 12.2226 12.6038 12.6038 12.8012 12.8012 12.9663 12.9663 14.2072 14.2072 14.7465 14.7465 15.0749 15.0749 16.7336 16.7336 17.4546 17.4546 17.9301 17.9301 18.3124 18.3124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 3264 PWs) bands (ev): -69.3943 -69.3943 -69.3941 -69.3941 -38.2181 -38.2181 -38.2167 -38.2167 -34.0074 -34.0074 -33.7649 -33.7649 -33.7369 -33.7369 -33.7321 -33.7321 -33.6975 -33.6975 -12.9534 -12.9534 -12.4535 -12.4535 -12.4482 -12.4482 9.1384 9.1384 10.6337 10.6337 10.7324 10.7324 11.2430 11.2430 11.6983 11.6983 11.8753 11.8753 12.1508 12.1508 12.2251 12.2251 12.4268 12.4268 12.6470 12.6470 13.1133 13.1133 13.4097 13.4097 14.7499 14.7499 15.2249 15.2249 17.1481 17.1481 17.6413 17.6413 17.8809 17.8809 18.2793 18.2793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 3268 PWs) bands (ev): -69.3948 -69.3948 -69.3936 -69.3936 -38.2197 -38.2197 -38.2149 -38.2149 -34.0015 -34.0015 -33.7624 -33.7624 -33.7414 -33.7414 -33.7348 -33.7348 -33.6990 -33.6990 -12.9531 -12.9531 -12.4536 -12.4536 -12.4471 -12.4471 8.9746 8.9746 10.4906 10.4906 11.0314 11.0314 11.2712 11.2712 11.6001 11.6001 11.7962 11.7962 11.9626 11.9626 12.2273 12.2273 12.3420 12.3420 12.5481 12.5481 12.7304 12.7304 13.4882 13.4882 15.1913 15.1913 15.8659 15.8659 17.3746 17.3746 17.7213 17.7213 17.9649 17.9649 18.5974 18.5974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1166 ( 3274 PWs) bands (ev): -69.3944 -69.3944 -69.3940 -69.3940 -38.2182 -38.2182 -38.2163 -38.2163 -33.9974 -33.9974 -33.7566 -33.7566 -33.7451 -33.7451 -33.7405 -33.7405 -33.6995 -33.6995 -12.9530 -12.9530 -12.4544 -12.4544 -12.4457 -12.4457 8.9775 8.9775 10.5404 10.5404 11.0453 11.0453 11.2875 11.2875 11.5807 11.5807 11.8141 11.8141 11.9542 11.9542 12.1557 12.1557 12.2598 12.2598 12.3688 12.3688 12.5627 12.5627 12.9994 12.9994 15.7742 15.7742 16.2405 16.2405 17.7413 17.7413 17.9756 17.9756 18.0209 18.0209 19.1749 19.1749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 3268 PWs) bands (ev): -69.3948 -69.3948 -69.3936 -69.3936 -38.2197 -38.2197 -38.2149 -38.2149 -34.0015 -34.0015 -33.7624 -33.7624 -33.7414 -33.7414 -33.7348 -33.7348 -33.6990 -33.6990 -12.9531 -12.9531 -12.4536 -12.4536 -12.4471 -12.4471 8.9746 8.9746 10.4906 10.4906 11.0314 11.0314 11.2712 11.2712 11.6001 11.6001 11.7962 11.7962 11.9626 11.9626 12.2273 12.2273 12.3420 12.3420 12.5481 12.5481 12.7304 12.7304 13.4882 13.4882 15.1913 15.1913 15.8659 15.8659 17.3746 17.3746 17.7213 17.7213 17.9649 17.9649 18.5974 18.5974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6415 ( 3265 PWs) bands (ev): -69.3951 -69.3951 -69.3933 -69.3933 -38.2207 -38.2207 -38.2141 -38.2141 -34.0061 -34.0061 -33.7690 -33.7690 -33.7383 -33.7383 -33.7274 -33.7274 -33.6979 -33.6979 -12.9534 -12.9534 -12.4543 -12.4543 -12.4472 -12.4472 9.0554 9.0554 10.3032 10.3032 10.9243 10.9243 11.3288 11.3288 11.5481 11.5481 11.8930 11.8930 12.0220 12.0220 12.2226 12.2226 12.6038 12.6038 12.8012 12.8012 12.9663 12.9663 14.2072 14.2072 14.7465 14.7465 15.0749 15.0749 16.7336 16.7336 17.4546 17.4546 17.9301 17.9301 18.3124 18.3124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 3280 PWs) bands (ev): -69.3952 -69.3952 -69.3932 -69.3932 -38.2210 -38.2210 -38.2139 -38.2139 -34.0080 -34.0080 -33.7718 -33.7718 -33.7371 -33.7371 -33.7246 -33.7246 -33.6972 -33.6972 -12.9535 -12.9535 -12.4552 -12.4552 -12.4467 -12.4467 9.0853 9.0853 10.2919 10.2919 10.8833 10.8833 11.3714 11.3714 11.5513 11.5513 11.9687 11.9687 11.9897 11.9897 12.1240 12.1240 12.5415 12.5415 12.9620 12.9620 13.3151 13.3151 14.0478 14.0478 14.7523 14.7523 15.2302 15.2302 16.2459 16.2459 17.3035 17.3035 18.0487 18.0487 18.0938 18.0938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 3262 PWs) bands (ev): -69.3946 -69.3946 -69.3938 -69.3938 -38.2190 -38.2190 -38.2158 -38.2158 -34.0047 -34.0047 -33.7645 -33.7645 -33.7396 -33.7396 -33.7318 -33.7318 -33.6982 -33.6982 -12.9533 -12.9533 -12.4540 -12.4540 -12.4473 -12.4473 9.0795 9.0795 10.5373 10.5373 10.8732 10.8732 11.4115 11.4115 11.5105 11.5105 11.7027 11.7027 12.0844 12.0844 12.2095 12.2095 12.5677 12.5677 12.7144 12.7144 12.8611 12.8611 13.1805 13.1805 15.0747 15.0747 15.8131 15.8131 16.8441 16.8441 17.8673 17.8673 18.1027 18.1027 18.3644 18.3644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 3268 PWs) bands (ev): -69.3948 -69.3948 -69.3936 -69.3936 -38.2197 -38.2197 -38.2149 -38.2149 -34.0015 -34.0015 -33.7624 -33.7624 -33.7414 -33.7414 -33.7348 -33.7348 -33.6990 -33.6990 -12.9531 -12.9531 -12.4536 -12.4536 -12.4471 -12.4471 8.9746 8.9746 10.4906 10.4906 11.0314 11.0314 11.2712 11.2712 11.6001 11.6001 11.7962 11.7962 11.9626 11.9626 12.2273 12.2273 12.3420 12.3420 12.5481 12.5481 12.7304 12.7304 13.4882 13.4882 15.1913 15.1913 15.8659 15.8659 17.3746 17.3746 17.7213 17.7213 17.9649 17.9649 18.5974 18.5974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 3252 PWs) bands (ev): -69.3949 -69.3949 -69.3935 -69.3935 -38.2200 -38.2200 -38.2145 -38.2145 -34.0001 -34.0001 -33.7605 -33.7605 -33.7408 -33.7408 -33.7384 -33.7384 -33.6992 -33.6992 -12.9530 -12.9530 -12.4532 -12.4532 -12.4472 -12.4472 8.8893 8.8893 10.6265 10.6265 11.1461 11.1461 11.3084 11.3084 11.3521 11.3521 11.8163 11.8163 12.0409 12.0409 12.2020 12.2020 12.2675 12.2675 12.4014 12.4014 12.6360 12.6360 13.8211 13.8211 14.7384 14.7384 16.3519 16.3519 17.4738 17.4738 17.6966 17.6966 18.0773 18.0773 18.5376 18.5376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 3264 PWs) bands (ev): -69.3943 -69.3943 -69.3941 -69.3941 -38.2181 -38.2181 -38.2167 -38.2167 -34.0074 -34.0074 -33.7649 -33.7649 -33.7369 -33.7369 -33.7321 -33.7321 -33.6975 -33.6975 -12.9534 -12.9534 -12.4535 -12.4535 -12.4482 -12.4482 9.1384 9.1384 10.6337 10.6337 10.7324 10.7324 11.2430 11.2430 11.6983 11.6983 11.8753 11.8753 12.1508 12.1508 12.2251 12.2251 12.4268 12.4268 12.6470 12.6470 13.1133 13.1133 13.4097 13.4097 14.7499 14.7499 15.2249 15.2249 17.1481 17.1481 17.6413 17.6413 17.8809 17.8809 18.2793 18.2793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.5984 ev ! total energy = -622.16974024 Ry Harris-Foulkes estimate = -622.16974025 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -266.62607407 Ry hartree contribution = 157.44185214 Ry xc contribution = -81.96203835 Ry ewald contribution = -431.02339453 Ry smearing contrib. (-TS) = -0.00008543 Ry convergence has been achieved in 10 iterations Writing output data file ScAlPd2.save init_run : 2.13s CPU 2.24s WALL ( 1 calls) electrons : 70.21s CPU 71.41s WALL ( 1 calls) Called by init_run: wfcinit : 1.73s CPU 1.77s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 58.48s CPU 59.54s WALL ( 11 calls) sum_band : 10.53s CPU 10.62s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.05s CPU 0.06s WALL ( 11 calls) newd : 1.16s CPU 1.20s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.11s WALL ( 1012 calls) cegterg : 56.66s CPU 57.51s WALL ( 484 calls) Called by sum_band: sum_band:bec : 2.07s CPU 2.08s WALL ( 484 calls) addusdens : 1.05s CPU 1.05s WALL ( 11 calls) Called by *egterg: h_psi : 38.14s CPU 38.71s WALL ( 2062 calls) s_psi : 1.95s CPU 1.94s WALL ( 2062 calls) g_psi : 0.06s CPU 0.06s WALL ( 1534 calls) cdiaghg : 13.90s CPU 14.08s WALL ( 1974 calls) cegterg:over : 1.32s CPU 1.39s WALL ( 1534 calls) cegterg:upda : 1.14s CPU 1.13s WALL ( 1534 calls) cegterg:last : 0.38s CPU 0.39s WALL ( 484 calls) cdiaghg:chol : 0.78s CPU 0.82s WALL ( 1974 calls) cdiaghg:inve : 0.51s CPU 0.51s WALL ( 1974 calls) cdiaghg:para : 0.81s CPU 0.86s WALL ( 3948 calls) Called by h_psi: h_psi:vloc : 33.84s CPU 34.36s WALL ( 2062 calls) h_psi:vnl : 4.23s CPU 4.27s WALL ( 2062 calls) add_vuspsi : 2.27s CPU 2.24s WALL ( 2062 calls) General routines calbec : 2.58s CPU 2.62s WALL ( 2546 calls) fft : 0.12s CPU 0.13s WALL ( 335 calls) ffts : 0.04s CPU 0.02s WALL ( 88 calls) fftw : 37.32s CPU 37.88s WALL ( 377796 calls) interpolate : 0.06s CPU 0.05s WALL ( 88 calls) Parallel routines fft_scatter : 11.65s CPU 12.10s WALL ( 378219 calls) PWSCF : 1m16.82s CPU 1m20.03s WALL This run was terminated on: 19:41: 4 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=