Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:15:11 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 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 57 25 7 1723 482 79 Max 58 26 8 1729 509 84 Sum 2065 913 265 62079 17837 2891 bravais-lattice index = 14 lattice parameter (alat) = 8.4124 a.u. unit-cell volume = 420.9668 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 424.0000 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)= 8.412420 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 Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd 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 1237 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd 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 1279 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 Ag 11.00 107.86820 Ag( 1.00) Zn 12.00 65.40900 Zn( 1.00) Au 11.00 196.96660 Au( 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: 62079 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 17837 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 130, 56) NL pseudopotentials 0.13 Mb ( 65, 136) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1724) G-vector shells 0.00 Mb ( 449) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.44 Mb ( 130, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.23 Mb ( 136, 2, 56) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 45.99266, renormalised to 46.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 49.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.36E-04, avg # of iterations = 2.3 total cpu time spent up to now is 12.9 secs total energy = -465.92603240 Ry Harris-Foulkes estimate = -466.14237543 Ry estimated scf accuracy < 0.27407231 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-04, avg # of iterations = 3.6 total cpu time spent up to now is 18.9 secs total energy = -465.98313492 Ry Harris-Foulkes estimate = -466.23182850 Ry estimated scf accuracy < 0.52014198 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-04, avg # of iterations = 2.1 total cpu time spent up to now is 23.1 secs total energy = -466.07627392 Ry Harris-Foulkes estimate = -466.08010408 Ry estimated scf accuracy < 0.00715644 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-05, avg # of iterations = 4.5 total cpu time spent up to now is 30.1 secs total energy = -466.08085697 Ry Harris-Foulkes estimate = -466.08119465 Ry estimated scf accuracy < 0.00079532 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-06, avg # of iterations = 2.1 total cpu time spent up to now is 34.2 secs total energy = -466.08093844 Ry Harris-Foulkes estimate = -466.08105457 Ry estimated scf accuracy < 0.00023841 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-07, avg # of iterations = 2.1 total cpu time spent up to now is 38.8 secs total energy = -466.08099031 Ry Harris-Foulkes estimate = -466.08100880 Ry estimated scf accuracy < 0.00004301 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.35E-08, avg # of iterations = 2.2 total cpu time spent up to now is 43.0 secs total energy = -466.08099832 Ry Harris-Foulkes estimate = -466.08099993 Ry estimated scf accuracy < 0.00000304 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-09, avg # of iterations = 2.8 total cpu time spent up to now is 47.7 secs total energy = -466.08099956 Ry Harris-Foulkes estimate = -466.08099964 Ry estimated scf accuracy < 0.00000030 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-10, avg # of iterations = 2.3 total cpu time spent up to now is 51.6 secs total energy = -466.08099956 Ry Harris-Foulkes estimate = -466.08099959 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-10, avg # of iterations = 3.6 total cpu time spent up to now is 56.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2229 PWs) bands (ev): 3.5330 3.5330 5.6154 5.6154 5.6154 5.6154 5.9482 5.9482 5.9482 5.9482 6.1349 6.1349 6.2247 6.2247 6.2247 6.2247 6.4680 6.4680 6.6869 6.6869 6.6869 6.6869 7.0535 7.0535 7.0535 7.0535 7.5550 7.5550 8.0835 8.0835 8.0835 8.0835 9.3750 9.3750 9.3750 9.3750 10.0200 10.0200 10.2437 10.2437 10.2437 10.2437 15.2612 15.2612 16.7274 16.7274 17.8918 17.8918 17.8919 17.8919 18.3935 18.3935 18.4483 18.4483 18.9139 18.9139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2193 PWs) bands (ev): 3.7915 3.7915 5.6734 5.6734 5.6816 5.6816 5.8980 5.8980 5.9460 5.9460 6.0954 6.0954 6.2185 6.2185 6.2495 6.2495 6.4751 6.4751 6.5670 6.5670 6.6014 6.6014 7.1326 7.1326 7.2555 7.2555 7.6797 7.6797 8.0853 8.0853 8.0867 8.0867 9.2268 9.2268 9.3150 9.3150 9.9033 9.9033 10.0603 10.0603 10.1387 10.1387 14.5962 14.5962 15.7463 15.7463 16.8270 16.8270 17.2623 17.2623 18.0408 18.0408 18.4469 18.4469 18.7215 18.7215 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2205 PWs) bands (ev): 4.5160 4.5160 5.8139 5.8139 5.8369 5.8369 5.8506 5.8506 5.9502 5.9502 6.0728 6.0728 6.1992 6.1992 6.2535 6.2535 6.4183 6.4183 6.4779 6.4779 6.4937 6.4937 7.0611 7.0611 7.5969 7.5969 8.0064 8.0064 8.1121 8.1121 8.1541 8.1541 8.9365 8.9365 9.1517 9.1517 9.6033 9.6033 9.6339 9.6339 9.8820 9.8820 12.0807 12.0807 16.1418 16.1418 16.3991 16.3991 16.7581 16.7581 17.4238 17.4238 17.7909 17.7909 17.9458 17.9458 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 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 ( 2207 PWs) bands (ev): 5.4558 5.4558 5.8986 5.8986 5.9434 5.9434 5.9695 5.9695 6.0232 6.0232 6.1262 6.1262 6.1841 6.1841 6.2289 6.2289 6.3087 6.3087 6.3489 6.3489 6.4079 6.4079 6.6755 6.6755 7.8763 7.8763 8.1600 8.1600 8.2896 8.2896 8.5212 8.5212 8.7470 8.7470 8.9754 8.9754 9.1260 9.1260 9.4038 9.4038 9.6461 9.6461 10.2259 10.2259 16.2117 16.2117 16.4867 16.4867 16.6795 16.6795 16.9829 16.9829 17.2769 17.2769 17.3592 17.3592 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 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 ( 2193 PWs) bands (ev): 3.7915 3.7915 5.6734 5.6734 5.6816 5.6816 5.8980 5.8980 5.9460 5.9460 6.0954 6.0954 6.2185 6.2185 6.2495 6.2495 6.4751 6.4751 6.5670 6.5670 6.6014 6.6014 7.1326 7.1326 7.2555 7.2555 7.6797 7.6797 8.0853 8.0853 8.0867 8.0867 9.2268 9.2268 9.3150 9.3150 9.9033 9.9033 10.0603 10.0603 10.1387 10.1387 14.5962 14.5962 15.7463 15.7463 16.8270 16.8270 17.2623 17.2623 18.0408 18.0408 18.4469 18.4469 18.7215 18.7215 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2205 PWs) bands (ev): 3.8775 3.8775 5.6845 5.6845 5.7080 5.7080 5.8964 5.8964 5.9245 5.9245 6.0750 6.0750 6.2363 6.2363 6.2397 6.2397 6.4045 6.4045 6.4754 6.4754 6.6808 6.6808 7.2052 7.2052 7.3119 7.3119 7.7377 7.7377 8.0249 8.0249 8.1383 8.1383 9.1802 9.1802 9.2953 9.2953 9.8764 9.8764 9.9151 9.9151 10.2227 10.2227 15.3249 15.3249 15.3632 15.3632 15.9720 15.9720 16.0528 16.0528 16.9081 16.9081 19.1853 19.1853 19.6621 19.6646 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2219 PWs) bands (ev): 4.4441 4.4441 5.7874 5.7874 5.8182 5.8182 5.8392 5.8392 5.9178 5.9178 6.0340 6.0340 6.1838 6.1838 6.2512 6.2512 6.2933 6.2933 6.4943 6.4943 6.6134 6.6134 7.2468 7.2468 7.6005 7.6005 7.9620 7.9620 8.0655 8.0655 8.1828 8.1828 8.9360 8.9360 9.1538 9.1538 9.5676 9.5676 9.7080 9.7080 10.0727 10.0727 12.9971 12.9971 14.8528 14.8528 15.2119 15.2119 15.8372 15.8372 17.5051 17.5051 19.1762 19.1762 19.6848 19.6848 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 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 0.4666 ( 2219 PWs) bands (ev): 5.2876 5.2876 5.8105 5.8105 5.9072 5.9072 5.9129 5.9129 6.0077 6.0077 6.0437 6.0437 6.1465 6.1465 6.2515 6.2515 6.2790 6.2790 6.4787 6.4787 6.4964 6.4964 7.0987 7.0987 7.8146 7.8146 8.0722 8.0722 8.1700 8.1700 8.4715 8.4715 8.7371 8.7371 9.0026 9.0026 9.1997 9.1997 9.5281 9.5281 9.7748 9.7748 10.8107 10.8107 14.3449 14.3449 14.7864 14.7864 15.9171 15.9171 18.5592 18.5592 19.1590 19.1590 19.4434 19.4434 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 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 ( 2226 PWs) bands (ev): 5.6073 5.6073 5.8392 5.8392 5.9037 5.9037 5.9830 5.9830 6.0779 6.0779 6.1165 6.1165 6.1613 6.1613 6.2443 6.2443 6.3129 6.3129 6.3488 6.3488 6.6097 6.6097 6.8491 6.8491 7.8718 7.8718 8.0937 8.0937 8.3634 8.3634 8.5209 8.5209 8.5983 8.5983 8.9373 8.9373 9.1426 9.1426 9.4526 9.4526 9.7031 9.7031 10.0349 10.0349 13.9001 13.9001 15.1492 15.1492 16.1008 16.1008 18.0169 18.0169 18.8244 18.8244 19.9409 19.9409 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 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 ( 2208 PWs) bands (ev): 4.9851 4.9851 5.8127 5.8127 5.8508 5.8508 5.9459 5.9459 5.9781 5.9781 6.0539 6.0539 6.1734 6.1734 6.2933 6.2933 6.3090 6.3090 6.4373 6.4373 6.4981 6.4981 7.2025 7.2025 7.7025 7.7025 8.0478 8.0478 8.1591 8.1591 8.2645 8.2645 8.7763 8.7763 9.0698 9.0698 9.2712 9.2712 9.5805 9.5805 9.8010 9.8010 11.5560 11.5560 13.7601 13.7601 15.9953 15.9953 16.4651 16.4651 17.5315 17.5315 18.7426 18.7426 20.0230 20.0230 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 0.1506 0.1506 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 ( 2217 PWs) bands (ev): 4.2039 4.2039 5.7431 5.7431 5.7910 5.7910 5.8460 5.8460 5.9344 5.9344 6.0610 6.0610 6.2087 6.2087 6.2706 6.2706 6.4086 6.4086 6.4887 6.4887 6.5504 6.5504 7.2498 7.2498 7.4387 7.4387 7.8683 7.8683 8.0513 8.0513 8.1376 8.1376 9.0234 9.0234 9.2164 9.2164 9.7174 9.7174 9.7874 9.7874 10.0479 10.0479 13.7830 13.7830 14.1588 14.1588 16.7291 16.7291 17.0858 17.0858 17.2794 17.2794 18.7184 18.7184 19.1072 19.1072 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 0.0321 0.0321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2205 PWs) bands (ev): 4.5160 4.5160 5.8139 5.8139 5.8369 5.8369 5.8506 5.8506 5.9502 5.9502 6.0728 6.0728 6.1992 6.1992 6.2535 6.2535 6.4183 6.4183 6.4779 6.4779 6.4937 6.4937 7.0611 7.0611 7.5969 7.5969 8.0064 8.0064 8.1121 8.1121 8.1541 8.1541 8.9365 8.9365 9.1517 9.1517 9.6033 9.6033 9.6339 9.6339 9.8820 9.8820 12.0807 12.0807 16.1418 16.1418 16.3991 16.3991 16.7581 16.7581 17.4238 17.4238 17.7909 17.7909 17.9458 17.9458 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 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 ( 2219 PWs) bands (ev): 4.4441 4.4441 5.7874 5.7874 5.8182 5.8182 5.8392 5.8392 5.9178 5.9178 6.0340 6.0340 6.1838 6.1838 6.2512 6.2512 6.2933 6.2933 6.4943 6.4943 6.6134 6.6134 7.2468 7.2468 7.6005 7.6005 7.9620 7.9620 8.0655 8.0655 8.1828 8.1828 8.9360 8.9360 9.1538 9.1538 9.5676 9.5676 9.7080 9.7080 10.0727 10.0727 12.9971 12.9971 14.8528 14.8528 15.2119 15.2119 15.8372 15.8372 17.5051 17.5051 19.1762 19.1762 19.6848 19.6848 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 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 0.2333 ( 2217 PWs) bands (ev): 4.8330 4.8330 5.7414 5.7414 5.8186 5.8186 5.8509 5.8509 5.9095 5.9095 5.9856 5.9856 6.0107 6.0107 6.2654 6.2654 6.3228 6.3228 6.5025 6.5025 6.6697 6.6697 7.2839 7.2839 7.8538 7.8538 7.9093 7.9093 8.2322 8.2322 8.3663 8.3663 8.8038 8.8038 9.0579 9.0579 9.3690 9.3690 9.6737 9.6737 10.1933 10.1933 13.2288 13.2288 13.5946 13.5946 13.8596 13.8596 15.5536 15.5536 15.6767 15.6767 20.7751 20.7751 21.3128 21.3128 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2199 PWs) bands (ev): 5.4509 5.4509 5.7014 5.7014 5.7202 5.7202 5.9310 5.9310 5.9689 5.9689 6.0295 6.0295 6.0501 6.0501 6.3001 6.3001 6.3638 6.3638 6.5286 6.5286 6.6197 6.6197 7.2832 7.2832 7.8275 7.8275 8.0451 8.0451 8.2363 8.2363 8.6225 8.6225 8.7636 8.7636 8.9748 8.9748 9.2338 9.2338 9.6273 9.6273 10.0103 10.0103 11.5453 11.5453 12.5198 12.5198 13.1604 13.1604 15.6037 15.6037 16.9690 16.9690 20.8770 20.8770 21.4298 21.4298 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 k = 0.0000 0.3299-0.6415 ( 2228 PWs) bands (ev): 5.5758 5.5758 5.7378 5.7378 5.8424 5.8424 5.9883 5.9883 6.0305 6.0305 6.0656 6.0656 6.1495 6.1495 6.2591 6.2591 6.3768 6.3768 6.4934 6.4934 7.0052 7.0052 7.2288 7.2288 7.8042 7.8042 8.0017 8.0017 8.1509 8.1509 8.5438 8.5438 8.7257 8.7257 9.0656 9.0656 9.3632 9.3632 9.5313 9.5313 9.9221 9.9221 10.0552 10.0552 11.9030 11.9030 13.5122 13.5122 15.6920 15.6920 19.3191 19.3191 20.2572 20.2572 20.9893 20.9893 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 k = 0.0000 0.3299-0.4666 ( 2239 PWs) bands (ev): 5.4422 5.4422 5.7948 5.7948 5.8436 5.8436 5.9771 5.9771 6.0314 6.0314 6.1099 6.1099 6.1859 6.1859 6.2374 6.2374 6.3728 6.3728 6.3956 6.3956 6.7628 6.7628 7.4575 7.4575 7.6915 7.6915 7.9421 7.9421 8.2844 8.2844 8.3779 8.3779 8.5443 8.5443 8.9770 8.9770 9.1371 9.1371 9.5588 9.5588 9.6825 9.6825 11.3729 11.3729 11.6593 11.6593 14.5490 14.5490 15.9196 15.9196 19.2905 19.2905 20.3661 20.3661 20.5304 20.5304 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 0.0000 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 ( 2208 PWs) bands (ev): 4.9851 4.9851 5.8127 5.8127 5.8508 5.8508 5.9459 5.9459 5.9781 5.9781 6.0539 6.0539 6.1734 6.1734 6.2933 6.2933 6.3090 6.3090 6.4373 6.4373 6.4981 6.4981 7.2025 7.2025 7.7025 7.7025 8.0478 8.0478 8.1591 8.1591 8.2645 8.2645 8.7763 8.7763 9.0698 9.0698 9.2712 9.2712 9.5805 9.5805 9.8010 9.8010 11.5560 11.5560 13.7601 13.7601 15.9953 15.9953 16.4651 16.4651 17.5315 17.5315 18.7426 18.7426 20.0230 20.0230 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 0.1506 0.1506 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 ( 2207 PWs) bands (ev): 5.4558 5.4558 5.8986 5.8986 5.9434 5.9434 5.9695 5.9695 6.0232 6.0232 6.1262 6.1262 6.1841 6.1841 6.2289 6.2289 6.3087 6.3087 6.3489 6.3489 6.4079 6.4079 6.6755 6.6755 7.8763 7.8763 8.1600 8.1600 8.2896 8.2896 8.5212 8.5212 8.7470 8.7470 8.9754 8.9754 9.1260 9.1260 9.4038 9.4038 9.6461 9.6461 10.2259 10.2259 16.2117 16.2117 16.4867 16.4867 16.6795 16.6795 16.9829 16.9829 17.2769 17.2769 17.3592 17.3592 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 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 ( 2219 PWs) bands (ev): 5.2876 5.2876 5.8105 5.8105 5.9072 5.9072 5.9129 5.9129 6.0077 6.0077 6.0437 6.0437 6.1465 6.1465 6.2515 6.2515 6.2790 6.2790 6.4787 6.4787 6.4964 6.4964 7.0987 7.0987 7.8146 7.8146 8.0722 8.0722 8.1700 8.1700 8.4715 8.4715 8.7371 8.7371 9.0026 9.0026 9.1997 9.1997 9.5281 9.5281 9.7748 9.7748 10.8107 10.8107 14.3449 14.3449 14.7864 14.7864 15.9171 15.9171 18.5592 18.5592 19.1590 19.1590 19.4434 19.4434 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 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 ( 2199 PWs) bands (ev): 5.4509 5.4509 5.7014 5.7014 5.7202 5.7202 5.9310 5.9310 5.9689 5.9689 6.0295 6.0295 6.0501 6.0501 6.3001 6.3001 6.3638 6.3638 6.5286 6.5286 6.6197 6.6197 7.2832 7.2832 7.8275 7.8275 8.0451 8.0451 8.2363 8.2363 8.6225 8.6225 8.7636 8.7636 8.9748 8.9748 9.2338 9.2338 9.6273 9.6273 10.0103 10.0103 11.5453 11.5453 12.5198 12.5198 13.1604 13.1604 15.6037 15.6037 16.9690 16.9690 20.8770 20.8770 21.4298 21.4298 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 k = 0.0000 0.4949 0.3499 ( 2228 PWs) bands (ev): 5.5150 5.5150 5.5520 5.5520 5.8790 5.8790 5.9336 5.9336 5.9866 5.9866 5.9940 5.9940 6.2283 6.2283 6.3826 6.3826 6.3910 6.3910 6.5424 6.5424 6.6636 6.6636 7.2774 7.2774 7.6987 7.6987 8.1276 8.1276 8.3741 8.3741 8.5845 8.5845 8.7465 8.7465 9.1533 9.1533 9.2650 9.2650 9.6745 9.6745 10.2233 10.2233 11.3366 11.3366 11.9036 11.9036 12.2765 12.2765 15.3734 15.3734 15.6599 15.6599 23.0442 23.0442 23.6018 23.6020 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 k = 0.0000 0.4949-0.6999 ( 2221 PWs) bands (ev): 5.5200 5.5200 5.5721 5.5721 5.9308 5.9308 5.9634 5.9634 5.9952 5.9952 6.0332 6.0332 6.1731 6.1731 6.3269 6.3269 6.4730 6.4730 6.6159 6.6159 6.9042 6.9042 7.2759 7.2759 7.7325 7.7325 7.9337 7.9337 8.2654 8.2654 8.5476 8.5476 9.0664 9.0664 9.1693 9.1693 9.3375 9.3375 9.7144 9.7144 9.9867 9.9867 10.6683 10.6683 11.3031 11.3031 12.3061 12.3061 15.5405 15.5405 16.8142 16.8142 22.7516 22.7516 22.8986 22.8986 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 k = 0.0000 0.4949-0.5249 ( 2228 PWs) bands (ev): 5.5758 5.5758 5.7378 5.7378 5.8424 5.8424 5.9883 5.9883 6.0305 6.0305 6.0656 6.0656 6.1495 6.1495 6.2591 6.2591 6.3768 6.3768 6.4934 6.4934 7.0052 7.0052 7.2288 7.2288 7.8042 7.8042 8.0017 8.0017 8.1509 8.1509 8.5438 8.5438 8.7257 8.7257 9.0656 9.0656 9.3632 9.3632 9.5313 9.5313 9.9221 9.9221 10.0552 10.0552 11.9030 11.9030 13.5122 13.5122 15.6920 15.6920 19.3191 19.3191 20.2572 20.2572 20.9893 20.9893 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 k = 0.0000 0.4949-0.3499 ( 2226 PWs) bands (ev): 5.6073 5.6073 5.8392 5.8392 5.9037 5.9037 5.9830 5.9830 6.0779 6.0779 6.1165 6.1165 6.1613 6.1613 6.2443 6.2443 6.3129 6.3129 6.3488 6.3488 6.6097 6.6097 6.8491 6.8491 7.8718 7.8718 8.0937 8.0937 8.3634 8.3634 8.5209 8.5209 8.5983 8.5983 8.9373 8.9373 9.1426 9.1426 9.4526 9.4526 9.7031 9.7031 10.0349 10.0349 13.9001 13.9001 15.1492 15.1492 16.1008 16.1008 18.0169 18.0169 18.8244 18.8244 19.9409 19.9409 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 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 ( 2219 PWs) bands (ev): 4.4441 4.4441 5.7874 5.7874 5.8182 5.8182 5.8392 5.8392 5.9178 5.9178 6.0340 6.0340 6.1838 6.1838 6.2512 6.2512 6.2933 6.2933 6.4943 6.4943 6.6134 6.6134 7.2468 7.2468 7.6005 7.6005 7.9620 7.9620 8.0655 8.0655 8.1828 8.1828 8.9360 8.9360 9.1538 9.1538 9.5676 9.5676 9.7080 9.7080 10.0727 10.0727 12.9971 12.9971 14.8528 14.8528 15.2119 15.2119 15.8372 15.8372 17.5051 17.5051 19.1762 19.1762 19.6848 19.6848 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 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 0.2474-0.0000 ( 2217 PWs) bands (ev): 4.2039 4.2039 5.7431 5.7431 5.7910 5.7910 5.8460 5.8460 5.9344 5.9344 6.0610 6.0610 6.2087 6.2087 6.2706 6.2706 6.4086 6.4086 6.4887 6.4887 6.5504 6.5504 7.2498 7.2498 7.4387 7.4387 7.8683 7.8683 8.0513 8.0513 8.1376 8.1376 9.0234 9.0234 9.2164 9.2164 9.7174 9.7174 9.7874 9.7874 10.0479 10.0479 13.7830 13.7830 14.1588 14.1588 16.7291 16.7291 17.0858 17.0858 17.2794 17.2794 18.7184 18.7184 19.1072 19.1072 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 0.0321 0.0321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2203 PWs) bands (ev): 5.0604 5.0604 5.7615 5.7615 5.8555 5.8555 5.8727 5.8727 5.9810 5.9810 6.0142 6.0142 6.1105 6.1105 6.2381 6.2381 6.3398 6.3398 6.5104 6.5104 6.5612 6.5612 7.3135 7.3135 7.8212 7.8212 7.9620 7.9620 8.1633 8.1633 8.3607 8.3607 8.7520 8.7520 9.0221 9.0221 9.2820 9.2820 9.6270 9.6270 9.9156 9.9156 12.3895 12.3895 12.6798 12.6798 14.0958 14.0958 16.9885 16.9885 17.6174 17.6174 18.5016 18.5016 20.8964 20.8964 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 0.0000 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 ( 2221 PWs) bands (ev): 5.5652 5.5652 5.7674 5.7674 5.8495 5.8495 5.8832 5.8832 6.0530 6.0530 6.1204 6.1204 6.1669 6.1669 6.2049 6.2049 6.3795 6.3795 6.4466 6.4466 6.7839 6.7839 7.2672 7.2672 7.8449 7.8449 7.9875 7.9875 8.1903 8.1903 8.5536 8.5536 8.6389 8.6389 8.9307 8.9307 9.2277 9.2277 9.5491 9.5491 9.7403 9.7403 10.5890 10.5890 12.5397 12.5397 13.3061 13.3061 17.3890 17.3890 17.7930 17.7930 19.6508 19.6508 21.3557 21.3557 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 k = 0.1429 0.4124-0.2333 ( 2219 PWs) bands (ev): 5.2876 5.2876 5.8105 5.8105 5.9072 5.9072 5.9129 5.9129 6.0077 6.0077 6.0437 6.0437 6.1465 6.1465 6.2515 6.2515 6.2790 6.2790 6.4787 6.4787 6.4964 6.4964 7.0987 7.0987 7.8146 7.8146 8.0722 8.0722 8.1700 8.1700 8.4715 8.4715 8.7371 8.7371 9.0026 9.0026 9.1997 9.1997 9.5281 9.5281 9.7748 9.7748 10.8107 10.8107 14.3449 14.3449 14.7864 14.7864 15.9171 15.9171 18.5592 18.5592 19.1590 19.1590 19.4434 19.4434 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 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 ( 2208 PWs) bands (ev): 4.9851 4.9851 5.8127 5.8127 5.8508 5.8508 5.9459 5.9459 5.9781 5.9781 6.0539 6.0539 6.1734 6.1734 6.2933 6.2933 6.3090 6.3090 6.4373 6.4373 6.4981 6.4981 7.2025 7.2025 7.7025 7.7025 8.0478 8.0478 8.1591 8.1591 8.2645 8.2645 8.7763 8.7763 9.0698 9.0698 9.2712 9.2712 9.5805 9.5805 9.8010 9.8010 11.5560 11.5560 13.7601 13.7601 15.9953 15.9953 16.4651 16.4651 17.5315 17.5315 18.7426 18.7426 20.0230 20.0230 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 0.1506 0.1506 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 ( 2203 PWs) bands (ev): 5.0604 5.0604 5.7615 5.7615 5.8555 5.8555 5.8727 5.8727 5.9810 5.9810 6.0142 6.0142 6.1105 6.1105 6.2381 6.2381 6.3398 6.3398 6.5104 6.5104 6.5612 6.5612 7.3135 7.3135 7.8212 7.8212 7.9620 7.9620 8.1633 8.1633 8.3607 8.3607 8.7520 8.7520 9.0221 9.0221 9.2820 9.2820 9.6270 9.6270 9.9156 9.9156 12.3895 12.3895 12.6798 12.6798 14.0958 14.0958 16.9885 16.9885 17.6174 17.6174 18.5016 18.5016 20.8964 20.8964 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 0.0000 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 ( 2199 PWs) bands (ev): 5.4509 5.4509 5.7014 5.7014 5.7202 5.7202 5.9310 5.9310 5.9689 5.9689 6.0295 6.0295 6.0501 6.0501 6.3001 6.3001 6.3638 6.3638 6.5286 6.5286 6.6197 6.6197 7.2832 7.2832 7.8275 7.8275 8.0451 8.0451 8.2363 8.2363 8.6225 8.6225 8.7636 8.7636 8.9748 8.9748 9.2338 9.2338 9.6273 9.6273 10.0103 10.0103 11.5453 11.5453 12.5198 12.5198 13.1604 13.1604 15.6037 15.6037 16.9690 16.9690 20.8770 20.8770 21.4298 21.4298 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 k = 0.1429 0.4124-0.7582 ( 2216 PWs) bands (ev): 5.5827 5.5827 5.6456 5.6456 5.8303 5.8303 5.9352 5.9352 5.9987 5.9987 6.0622 6.0622 6.1594 6.1594 6.2655 6.2655 6.4296 6.4296 6.5708 6.5708 6.8922 6.8922 7.2985 7.2985 7.7700 7.7700 7.9619 7.9619 8.2064 8.2064 8.6784 8.6784 8.9188 8.9188 9.0882 9.0882 9.2681 9.2681 9.6491 9.6491 9.8003 9.8003 11.2298 11.2298 11.3931 11.3931 12.0213 12.0213 16.8641 16.8641 17.0278 17.0278 20.3268 20.3268 22.6886 22.6886 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 k = 0.1429 0.4124-0.5832 ( 2221 PWs) bands (ev): 5.6122 5.6122 5.7381 5.7381 5.8222 5.8222 5.8583 5.8583 6.0703 6.0703 6.1192 6.1192 6.1823 6.1823 6.2260 6.2260 6.3896 6.3896 6.4573 6.4573 7.2571 7.2571 7.4506 7.4506 7.6568 7.6568 7.9590 7.9590 8.1987 8.1987 8.5188 8.5188 8.7179 8.7179 9.0977 9.0977 9.4068 9.4068 9.5321 9.5321 10.0301 10.0301 10.3251 10.3251 11.2429 11.2429 12.2945 12.2945 17.1887 17.1887 19.3526 19.3526 19.5468 19.5468 20.2415 20.2415 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 k = 0.1429 0.4124-0.4082 ( 2221 PWs) bands (ev): 5.5652 5.5652 5.7674 5.7674 5.8495 5.8495 5.8832 5.8832 6.0530 6.0530 6.1204 6.1204 6.1669 6.1669 6.2049 6.2049 6.3795 6.3795 6.4466 6.4466 6.7839 6.7839 7.2672 7.2672 7.8449 7.8449 7.9875 7.9875 8.1903 8.1903 8.5536 8.5536 8.6389 8.6389 8.9307 8.9307 9.2277 9.2277 9.5491 9.5491 9.7403 9.7403 10.5890 10.5890 12.5397 12.5397 13.3061 13.3061 17.3890 17.3890 17.7930 17.7930 19.6508 19.6508 21.3557 21.3557 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 k = 0.1429-0.5774 0.1166 ( 2226 PWs) bands (ev): 5.6073 5.6073 5.8392 5.8392 5.9037 5.9037 5.9830 5.9830 6.0779 6.0779 6.1165 6.1165 6.1613 6.1613 6.2443 6.2443 6.3129 6.3129 6.3488 6.3488 6.6097 6.6097 6.8491 6.8491 7.8718 7.8718 8.0937 8.0937 8.3634 8.3634 8.5209 8.5209 8.5983 8.5983 8.9373 8.9373 9.1426 9.1426 9.4526 9.4526 9.7031 9.7031 10.0349 10.0349 13.9001 13.9001 15.1492 15.1492 16.1008 16.1008 18.0169 18.0169 18.8244 18.8244 19.9409 19.9409 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 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 ( 2221 PWs) bands (ev): 5.5652 5.5652 5.7674 5.7674 5.8495 5.8495 5.8832 5.8832 6.0530 6.0530 6.1204 6.1204 6.1669 6.1669 6.2049 6.2049 6.3795 6.3795 6.4466 6.4466 6.7839 6.7839 7.2672 7.2672 7.8449 7.8449 7.9875 7.9875 8.1903 8.1903 8.5536 8.5536 8.6389 8.6389 8.9307 8.9307 9.2277 9.2277 9.5491 9.5491 9.7403 9.7403 10.5890 10.5890 12.5397 12.5397 13.3061 13.3061 17.3890 17.3890 17.7930 17.7930 19.6508 19.6508 21.3557 21.3557 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 k = 0.1429-0.5774 0.6415 ( 2216 PWs) bands (ev): 5.5827 5.5827 5.6456 5.6456 5.8303 5.8303 5.9352 5.9352 5.9987 5.9987 6.0622 6.0622 6.1594 6.1594 6.2655 6.2655 6.4296 6.4296 6.5708 6.5708 6.8922 6.8922 7.2985 7.2985 7.7700 7.7700 7.9619 7.9619 8.2064 8.2064 8.6784 8.6784 8.9188 8.9188 9.0882 9.0882 9.2681 9.2681 9.6491 9.6491 9.8003 9.8003 11.2298 11.2298 11.3931 11.3931 12.0213 12.0213 16.8641 16.8641 17.0278 17.0278 20.3268 20.3268 22.6886 22.6886 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 k = 0.1429-0.5774-0.4082 ( 2221 PWs) bands (ev): 5.5200 5.5200 5.5721 5.5721 5.9308 5.9308 5.9634 5.9634 5.9952 5.9952 6.0332 6.0332 6.1731 6.1731 6.3269 6.3269 6.4730 6.4730 6.6159 6.6159 6.9042 6.9042 7.2759 7.2759 7.7325 7.7325 7.9337 7.9337 8.2654 8.2654 8.5476 8.5476 9.0664 9.0664 9.1693 9.1693 9.3375 9.3375 9.7144 9.7144 9.9867 9.9867 10.6683 10.6683 11.3031 11.3031 12.3061 12.3061 15.5405 15.5405 16.8142 16.8142 22.7516 22.7516 22.8986 22.8986 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 k = 0.2857-0.6598 0.0583 ( 2228 PWs) bands (ev): 5.5758 5.5758 5.7378 5.7378 5.8424 5.8424 5.9883 5.9883 6.0305 6.0305 6.0656 6.0656 6.1495 6.1495 6.2591 6.2591 6.3768 6.3768 6.4934 6.4934 7.0052 7.0052 7.2288 7.2288 7.8042 7.8042 8.0017 8.0017 8.1509 8.1509 8.5438 8.5438 8.7257 8.7257 9.0656 9.0656 9.3632 9.3632 9.5313 9.5313 9.9221 9.9221 10.0552 10.0552 11.9030 11.9030 13.5122 13.5122 15.6920 15.6920 19.3191 19.3191 20.2572 20.2572 20.9893 20.9893 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 k = 0.2857-0.6598 0.2333 ( 2221 PWs) bands (ev): 5.5652 5.5652 5.7674 5.7674 5.8495 5.8495 5.8832 5.8832 6.0530 6.0530 6.1204 6.1204 6.1669 6.1669 6.2049 6.2049 6.3795 6.3795 6.4466 6.4466 6.7839 6.7839 7.2672 7.2672 7.8449 7.8449 7.9875 7.9875 8.1903 8.1903 8.5536 8.5536 8.6389 8.6389 8.9307 8.9307 9.2277 9.2277 9.5491 9.5491 9.7403 9.7403 10.5890 10.5890 12.5397 12.5397 13.3061 13.3061 17.3890 17.3890 17.7930 17.7930 19.6508 19.6508 21.3557 21.3557 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 k = 0.2857-0.6598 0.4082 ( 2239 PWs) bands (ev): 5.4422 5.4422 5.7948 5.7948 5.8436 5.8436 5.9771 5.9771 6.0314 6.0314 6.1099 6.1099 6.1859 6.1859 6.2374 6.2374 6.3728 6.3728 6.3956 6.3956 6.7628 6.7628 7.4575 7.4575 7.6915 7.6915 7.9421 7.9421 8.2844 8.2844 8.3779 8.3779 8.5443 8.5443 8.9770 8.9770 9.1371 9.1371 9.5588 9.5588 9.6825 9.6825 11.3729 11.3729 11.6593 11.6593 14.5490 14.5490 15.9196 15.9196 19.2905 19.2905 20.3661 20.3661 20.5304 20.5304 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 0.0000 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 ( 2221 PWs) bands (ev): 5.6122 5.6122 5.7381 5.7381 5.8222 5.8222 5.8583 5.8583 6.0703 6.0703 6.1192 6.1192 6.1823 6.1823 6.2260 6.2260 6.3896 6.3896 6.4573 6.4573 7.2571 7.2571 7.4506 7.4506 7.6568 7.6568 7.9590 7.9590 8.1987 8.1987 8.5188 8.5188 8.7179 8.7179 9.0977 9.0977 9.4068 9.4068 9.5321 9.5321 10.0301 10.0301 10.3251 10.3251 11.2429 11.2429 12.2945 12.2945 17.1887 17.1887 19.3526 19.3526 19.5468 19.5468 20.2415 20.2415 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 the Fermi energy is 13.7366 ev ! total energy = -466.08099958 Ry Harris-Foulkes estimate = -466.08099958 Ry estimated scf accuracy < 7.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -106.61230447 Ry hartree contribution = 113.08656156 Ry xc contribution = -148.57493887 Ry ewald contribution = -323.98024850 Ry smearing contrib. (-TS) = -0.00006929 Ry convergence has been achieved in 10 iterations Writing output data file Zn2AgAu.save init_run : 1.73s CPU 1.83s WALL ( 1 calls) electrons : 50.26s CPU 51.31s WALL ( 1 calls) Called by init_run: wfcinit : 1.42s CPU 1.46s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 41.47s CPU 42.39s WALL ( 11 calls) sum_band : 7.82s CPU 7.92s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.05s WALL ( 11 calls) newd : 0.93s CPU 0.96s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.07s WALL ( 1012 calls) cegterg : 40.22s CPU 40.90s WALL ( 484 calls) Called by sum_band: sum_band:bec : 2.31s CPU 2.05s WALL ( 484 calls) addusdens : 0.66s CPU 0.66s WALL ( 11 calls) Called by *egterg: h_psi : 26.09s CPU 26.78s WALL ( 1892 calls) s_psi : 1.76s CPU 1.68s WALL ( 1892 calls) g_psi : 0.05s CPU 0.04s WALL ( 1364 calls) cdiaghg : 10.84s CPU 10.98s WALL ( 1804 calls) cegterg:over : 0.95s CPU 0.94s WALL ( 1364 calls) cegterg:upda : 0.70s CPU 0.63s WALL ( 1364 calls) cegterg:last : 0.25s CPU 0.27s WALL ( 484 calls) cdiaghg:chol : 0.62s CPU 0.63s WALL ( 1804 calls) cdiaghg:inve : 0.42s CPU 0.39s WALL ( 1804 calls) cdiaghg:para : 0.60s CPU 0.65s WALL ( 3608 calls) Called by h_psi: h_psi:vloc : 22.73s CPU 23.35s WALL ( 1892 calls) h_psi:vnl : 3.32s CPU 3.39s WALL ( 1892 calls) add_vuspsi : 1.86s CPU 1.91s WALL ( 1892 calls) General routines calbec : 1.93s CPU 1.93s WALL ( 2376 calls) fft : 0.14s CPU 0.14s WALL ( 335 calls) ffts : 0.02s CPU 0.01s WALL ( 88 calls) fftw : 24.68s CPU 25.52s WALL ( 352292 calls) interpolate : 0.06s CPU 0.04s WALL ( 88 calls) Parallel routines fft_scatter : 9.25s CPU 9.34s WALL ( 352715 calls) PWSCF : 56.11s CPU 58.69s WALL This run was terminated on: 18:16:10 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=