Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 9:13 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 42 42 12 1079 1079 165 Max 44 44 13 1084 1084 168 Sum 1519 1519 433 38949 38949 5985 bravais-lattice index = 14 lattice parameter (alat) = 8.2860 a.u. unit-cell volume = 402.2738 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 8.286012 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 Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 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 1271 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) Sn 14.00 118.71000 Sn( 1.00) Co 17.00 58.93320 Co( 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: 38949 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 282, 72) NL pseudopotentials 0.29 Mb ( 141, 136) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1084) G-vector shells 0.00 Mb ( 317) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.24 Mb ( 282, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.30 Mb ( 136, 2, 72) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 59.99651, renormalised to 60.00000 Starting wfc are 78 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 43.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 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 = 7.62E-04, avg # of iterations = 1.0 total cpu time spent up to now is 18.8 secs total energy = -850.15618174 Ry Harris-Foulkes estimate = -850.48249946 Ry estimated scf accuracy < 0.45709633 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.62E-04, avg # of iterations = 2.0 total cpu time spent up to now is 26.3 secs total energy = -850.13710298 Ry Harris-Foulkes estimate = -850.30315347 Ry estimated scf accuracy < 0.27663927 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-04, avg # of iterations = 3.2 total cpu time spent up to now is 34.9 secs total energy = -850.06161583 Ry Harris-Foulkes estimate = -850.46388939 Ry estimated scf accuracy < 2.09016982 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-04, avg # of iterations = 3.0 total cpu time spent up to now is 42.4 secs total energy = -850.26546701 Ry Harris-Foulkes estimate = -850.26754754 Ry estimated scf accuracy < 0.00517914 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-06, avg # of iterations = 3.1 total cpu time spent up to now is 50.4 secs total energy = -850.26663361 Ry Harris-Foulkes estimate = -850.26679539 Ry estimated scf accuracy < 0.00047960 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.99E-07, avg # of iterations = 2.0 total cpu time spent up to now is 57.1 secs total energy = -850.26670724 Ry Harris-Foulkes estimate = -850.26671282 Ry estimated scf accuracy < 0.00002164 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-08, avg # of iterations = 2.4 total cpu time spent up to now is 64.3 secs total energy = -850.26671153 Ry Harris-Foulkes estimate = -850.26671219 Ry estimated scf accuracy < 0.00000341 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-09, avg # of iterations = 2.0 total cpu time spent up to now is 70.5 secs total energy = -850.26671182 Ry Harris-Foulkes estimate = -850.26671184 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 78.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): -73.5479 -73.5479 -73.5441 -73.5441 -43.7503 -43.7503 -39.2511 -39.2511 -39.2377 -39.2377 -37.5207 -37.5207 -37.5207 -37.5207 -37.5052 -37.5052 -37.5052 -37.5052 -18.1106 -18.1106 -10.4289 -10.4289 -10.4289 -10.4289 -3.9069 -3.9069 -3.9069 -3.9069 -2.8805 -2.8805 -2.8805 -2.8805 -2.8800 -2.8800 7.1974 7.1974 14.6666 14.6666 15.0130 15.0130 15.0130 15.0130 15.0319 15.0319 15.0319 15.0319 16.4015 16.4015 16.4015 16.4015 16.5159 16.5159 17.6361 17.6361 17.6361 17.6361 17.7871 17.7871 17.7871 17.7871 17.8741 17.8741 20.7572 20.7572 20.7572 20.7572 20.8177 20.8177 21.0850 21.0850 21.2526 21.2526 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 4864 PWs) bands (ev): -73.5466 -73.5466 -73.5434 -73.5434 -43.7504 -43.7504 -39.2501 -39.2501 -39.2379 -39.2379 -37.5198 -37.5198 -37.5198 -37.5198 -37.5057 -37.5057 -37.5055 -37.5055 -18.1114 -18.1114 -10.4350 -10.4350 -10.4305 -10.4305 -3.9046 -3.9046 -3.9045 -3.9045 -2.8790 -2.8790 -2.8786 -2.8786 -2.8763 -2.8763 7.4681 7.4681 14.3626 14.3626 14.6089 14.6089 14.6372 14.6372 15.3930 15.3930 15.4769 15.4769 16.2823 16.2823 16.3290 16.3290 16.4071 16.4071 17.1649 17.1649 17.2943 17.2943 17.3016 17.3016 18.1365 18.1365 18.1853 18.1853 20.1235 20.1235 20.2436 20.2436 20.4852 20.4852 22.0474 22.0474 22.2441 22.2441 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1952 0.1952 0.0067 0.0067 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 ( 4858 PWs) bands (ev): -73.5457 -73.5457 -73.5438 -73.5438 -43.7507 -43.7507 -39.2482 -39.2482 -39.2395 -39.2395 -37.5176 -37.5176 -37.5176 -37.5176 -37.5079 -37.5079 -37.5072 -37.5072 -18.1135 -18.1135 -10.4489 -10.4489 -10.4344 -10.4344 -3.8994 -3.8994 -3.8992 -3.8992 -2.8757 -2.8757 -2.8752 -2.8752 -2.8670 -2.8670 8.2243 8.2243 13.1937 13.1937 14.2809 14.2809 14.3783 14.3783 15.7498 15.7498 15.8171 15.8171 15.8443 15.8443 16.2455 16.2455 16.2588 16.2588 16.8382 16.8382 16.9719 16.9719 16.9878 16.9878 18.3778 18.3778 18.4321 18.4321 20.0536 20.0536 20.1843 20.1843 20.4992 20.4992 22.2139 22.2139 23.5676 23.5676 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 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 0.5249 ( 4853 PWs) bands (ev): -73.5446 -73.5446 -73.5445 -73.5445 -43.7509 -43.7509 -39.2454 -39.2454 -39.2420 -39.2420 -37.5144 -37.5144 -37.5144 -37.5144 -37.5109 -37.5109 -37.5102 -37.5102 -18.1152 -18.1152 -10.4600 -10.4600 -10.4375 -10.4375 -3.8950 -3.8950 -3.8949 -3.8949 -2.8732 -2.8732 -2.8723 -2.8723 -2.8595 -2.8595 9.2132 9.2132 11.7612 11.7612 14.1571 14.1571 14.2516 14.2516 15.7924 15.7924 15.8833 15.8833 15.8833 15.8833 16.2952 16.2952 16.3210 16.3210 16.6425 16.6425 16.7720 16.7720 16.8422 16.8422 18.4064 18.4064 18.4686 18.4686 20.3987 20.3987 20.6400 20.6400 20.7079 20.7079 20.8699 20.8699 22.6288 22.6288 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 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 0.1650-0.0583 ( 4864 PWs) bands (ev): -73.5466 -73.5466 -73.5434 -73.5434 -43.7504 -43.7504 -39.2501 -39.2501 -39.2379 -39.2379 -37.5198 -37.5198 -37.5198 -37.5198 -37.5057 -37.5057 -37.5055 -37.5055 -18.1114 -18.1114 -10.4350 -10.4350 -10.4306 -10.4306 -3.9046 -3.9046 -3.9045 -3.9045 -2.8790 -2.8790 -2.8786 -2.8786 -2.8763 -2.8763 7.4681 7.4681 14.3626 14.3626 14.6089 14.6089 14.6372 14.6372 15.3930 15.3930 15.4769 15.4769 16.2823 16.2823 16.3290 16.3290 16.4071 16.4071 17.1649 17.1649 17.2943 17.2943 17.3016 17.3016 18.1365 18.1365 18.1853 18.1853 20.1235 20.1235 20.2436 20.2436 20.4852 20.4852 22.0474 22.0474 22.2441 22.2441 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1952 0.1952 0.0067 0.0067 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 ( 4869 PWs) bands (ev): -73.5467 -73.5467 -73.5435 -73.5435 -43.7504 -43.7504 -39.2500 -39.2500 -39.2381 -39.2381 -37.5210 -37.5210 -37.5182 -37.5182 -37.5069 -37.5069 -37.5047 -37.5047 -18.1117 -18.1117 -10.4368 -10.4368 -10.4309 -10.4309 -3.9064 -3.9064 -3.9021 -3.9021 -2.8806 -2.8806 -2.8768 -2.8768 -2.8752 -2.8752 7.5535 7.5535 13.8994 13.8994 14.8626 14.8626 15.0996 15.0996 15.1603 15.1603 15.4786 15.4786 15.9846 15.9846 16.4467 16.4467 16.5488 16.5488 17.1718 17.1718 17.3152 17.3152 17.3823 17.3823 17.6336 17.6336 18.2705 18.2705 19.3870 19.3870 20.5875 20.5875 21.0883 21.0883 21.8015 21.8015 22.0822 22.0822 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 4862 PWs) bands (ev): -73.5462 -73.5462 -73.5435 -73.5435 -43.7507 -43.7507 -39.2485 -39.2485 -39.2392 -39.2392 -37.5204 -37.5204 -37.5156 -37.5156 -37.5093 -37.5093 -37.5051 -37.5051 -18.1133 -18.1133 -10.4467 -10.4467 -10.4344 -10.4344 -3.9037 -3.9037 -3.8980 -3.8980 -2.8791 -2.8791 -2.8736 -2.8736 -2.8694 -2.8694 8.1302 8.1302 13.2453 13.2453 14.5287 14.5287 14.7846 14.7846 15.5554 15.5554 15.5899 15.5899 15.8056 15.8056 16.3271 16.3271 16.4917 16.4917 16.8387 16.8387 16.9526 16.9526 17.1120 17.1120 17.8506 17.8506 18.5611 18.5611 19.2167 19.2167 20.3662 20.3662 21.0891 21.0891 22.3209 22.3209 22.7739 22.7739 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 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 ( 4863 PWs) bands (ev): -73.5453 -73.5453 -73.5442 -73.5442 -43.7509 -43.7509 -39.2462 -39.2462 -39.2413 -39.2413 -37.5183 -37.5183 -37.5127 -37.5127 -37.5121 -37.5121 -37.5070 -37.5070 -18.1151 -18.1151 -10.4568 -10.4568 -10.4387 -10.4387 -3.8985 -3.8985 -3.8952 -3.8952 -2.8754 -2.8754 -2.8714 -2.8714 -2.8632 -2.8632 9.0188 9.0188 12.2774 12.2774 13.9843 13.9843 14.4985 14.4985 15.5707 15.5707 15.7758 15.7758 15.9460 15.9460 16.3134 16.3134 16.4457 16.4457 16.6156 16.6156 16.7487 16.7487 16.9950 16.9950 18.1465 18.1465 18.4171 18.4171 19.6198 19.6198 20.5488 20.5488 20.8967 20.8967 21.4580 21.4580 22.3498 22.3498 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1044 0.1044 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 ( 4861 PWs) bands (ev): -73.5450 -73.5450 -73.5444 -73.5444 -43.7510 -43.7510 -39.2444 -39.2444 -39.2430 -39.2430 -37.5160 -37.5160 -37.5147 -37.5147 -37.5103 -37.5103 -37.5090 -37.5090 -18.1156 -18.1156 -10.4599 -10.4599 -10.4403 -10.4403 -3.8961 -3.8961 -3.8947 -3.8947 -2.8731 -2.8731 -2.8717 -2.8717 -2.8609 -2.8609 9.4727 9.4727 11.7510 11.7510 13.9364 13.9364 14.2838 14.2838 15.5849 15.5849 15.8274 15.8274 15.9589 15.9589 16.4017 16.4017 16.5073 16.5073 16.5741 16.5741 16.6840 16.6840 16.8567 16.8567 18.1733 18.1733 18.4391 18.4391 20.0067 20.0067 20.4419 20.4419 20.6428 20.6428 21.7753 21.7753 22.0066 22.0067 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0161 0.0161 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 ( 4861 PWs) bands (ev): -73.5454 -73.5454 -73.5441 -73.5441 -43.7508 -43.7508 -39.2470 -39.2470 -39.2406 -39.2406 -37.5185 -37.5185 -37.5139 -37.5139 -37.5111 -37.5111 -37.5066 -37.5066 -18.1146 -18.1146 -10.4538 -10.4538 -10.4379 -10.4379 -3.8998 -3.8998 -3.8953 -3.8953 -2.8747 -2.8747 -2.8736 -2.8736 -2.8641 -2.8641 8.7213 8.7213 12.6751 12.6751 14.1569 14.1569 14.2819 14.2819 15.5175 15.5175 15.8834 15.8834 15.9182 15.9182 16.1838 16.1838 16.5480 16.5480 16.5999 16.5999 16.8498 16.8498 16.9589 16.9589 17.9428 17.9428 18.7917 18.7917 19.8100 19.8100 20.4739 20.4739 21.0100 21.0100 21.4037 21.4037 22.3431 22.3431 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 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 0.1650-0.2333 ( 4842 PWs) bands (ev): -73.5459 -73.5459 -73.5430 -73.5430 -43.7506 -43.7506 -39.2489 -39.2489 -39.2387 -39.2387 -37.5198 -37.5198 -37.5172 -37.5172 -37.5077 -37.5077 -37.5054 -37.5054 -18.1127 -18.1127 -10.4429 -10.4429 -10.4334 -10.4334 -3.9036 -3.9036 -3.8997 -3.8997 -2.8776 -2.8776 -2.8766 -2.8766 -2.8707 -2.8707 7.8954 7.8954 13.7042 13.7042 14.2677 14.2677 14.8776 14.8776 15.3563 15.3563 15.8157 15.8157 15.8969 15.8969 16.1244 16.1244 16.5235 16.5235 16.9567 16.9567 17.0447 17.0447 17.0946 17.0946 17.7789 17.7789 18.9097 18.9097 19.4469 19.4469 20.3787 20.3787 21.0189 21.0189 21.9418 21.9418 22.9832 22.9832 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 4858 PWs) bands (ev): -73.5457 -73.5457 -73.5438 -73.5438 -43.7507 -43.7507 -39.2482 -39.2482 -39.2395 -39.2395 -37.5176 -37.5176 -37.5176 -37.5176 -37.5079 -37.5079 -37.5072 -37.5072 -18.1135 -18.1135 -10.4489 -10.4489 -10.4344 -10.4344 -3.8994 -3.8994 -3.8992 -3.8992 -2.8757 -2.8757 -2.8752 -2.8752 -2.8670 -2.8670 8.2243 8.2243 13.1937 13.1937 14.2809 14.2809 14.3783 14.3783 15.7498 15.7498 15.8171 15.8171 15.8443 15.8443 16.2455 16.2455 16.2588 16.2588 16.8382 16.8382 16.9719 16.9719 16.9878 16.9878 18.3778 18.3778 18.4321 18.4321 20.0536 20.0536 20.1843 20.1843 20.4992 20.4992 22.2139 22.2139 23.5676 23.5676 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 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 0.3299 0.0583 ( 4862 PWs) bands (ev): -73.5462 -73.5462 -73.5435 -73.5435 -43.7507 -43.7507 -39.2485 -39.2485 -39.2392 -39.2392 -37.5204 -37.5204 -37.5156 -37.5156 -37.5093 -37.5093 -37.5051 -37.5051 -18.1133 -18.1133 -10.4467 -10.4467 -10.4344 -10.4344 -3.9037 -3.9037 -3.8980 -3.8980 -2.8791 -2.8791 -2.8736 -2.8736 -2.8694 -2.8694 8.1302 8.1302 13.2453 13.2453 14.5287 14.5287 14.7846 14.7846 15.5554 15.5554 15.5899 15.5899 15.8056 15.8056 16.3271 16.3271 16.4917 16.4917 16.8387 16.8387 16.9526 16.9526 17.1120 17.1120 17.8506 17.8506 18.5611 18.5611 19.2167 19.2167 20.3662 20.3662 21.0891 21.0891 22.3209 22.3209 22.7739 22.7739 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 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 ( 4845 PWs) bands (ev): -73.5455 -73.5455 -73.5433 -73.5433 -43.7508 -43.7508 -39.2479 -39.2479 -39.2394 -39.2394 -37.5217 -37.5217 -37.5130 -37.5130 -37.5113 -37.5113 -37.5038 -37.5038 -18.1141 -18.1141 -10.4512 -10.4512 -10.4354 -10.4354 -3.9053 -3.9053 -3.8969 -3.8969 -2.8815 -2.8815 -2.8705 -2.8705 -2.8696 -2.8696 8.4667 8.4667 12.8030 12.8030 15.0500 15.0500 15.0639 15.0639 15.3176 15.3176 15.4842 15.4842 15.6128 15.6128 16.4963 16.4963 16.5935 16.5935 16.7564 16.7564 16.8844 16.8844 17.1104 17.1104 17.6189 17.6189 18.4019 18.4019 18.4727 18.4727 20.1534 20.1534 21.4404 21.4404 21.9495 21.9495 22.3661 22.3661 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 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 0.4082 ( 4845 PWs) bands (ev): -73.5447 -73.5447 -73.5440 -73.5440 -43.7510 -43.7510 -39.2467 -39.2467 -39.2406 -39.2406 -37.5212 -37.5212 -37.5137 -37.5137 -37.5105 -37.5105 -37.5042 -37.5042 -18.1153 -18.1153 -10.4564 -10.4564 -10.4393 -10.4393 -3.9028 -3.9028 -3.8968 -3.8968 -2.8797 -2.8797 -2.8710 -2.8710 -2.8662 -2.8662 9.0781 9.0781 12.5244 12.5244 14.1768 14.1768 15.0209 15.0209 15.2627 15.2627 15.7151 15.7151 15.7922 15.7922 16.2982 16.2982 16.3946 16.3946 16.7135 16.7135 16.8801 16.8801 17.1349 17.1349 17.8052 17.8052 18.1757 18.1757 18.6712 18.6712 20.1467 20.1467 21.0459 21.0459 21.5629 21.5629 22.0657 22.0657 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0135 0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 4853 PWs) bands (ev): -73.5448 -73.5448 -73.5441 -73.5441 -43.7511 -43.7511 -39.2446 -39.2446 -39.2426 -39.2426 -37.5188 -37.5188 -37.5162 -37.5162 -37.5081 -37.5081 -37.5065 -37.5065 -18.1160 -18.1160 -10.4575 -10.4575 -10.4440 -10.4440 -3.8981 -3.8981 -3.8977 -3.8977 -2.8755 -2.8755 -2.8715 -2.8715 -2.8645 -2.8645 9.5557 9.5557 12.4514 12.4514 13.3914 13.3914 14.6734 14.6734 15.1625 15.1625 15.7623 15.7623 16.0716 16.0716 16.3746 16.3746 16.4365 16.4365 16.6633 16.6633 16.7719 16.7719 16.9514 16.9514 17.9801 17.9801 18.1830 18.1830 19.0187 19.0187 20.5436 20.5436 20.7701 20.7701 21.2179 21.2179 21.5476 21.5476 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0079 0.0079 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 ( 4868 PWs) bands (ev): -73.5449 -73.5449 -73.5448 -73.5448 -43.7510 -43.7510 -39.2452 -39.2452 -39.2423 -39.2423 -37.5182 -37.5182 -37.5150 -37.5150 -37.5101 -37.5101 -37.5068 -37.5068 -18.1157 -18.1157 -10.4564 -10.4564 -10.4434 -10.4434 -3.8992 -3.8992 -3.8947 -3.8947 -2.8737 -2.8737 -2.8720 -2.8720 -2.8638 -2.8638 9.3601 9.3601 12.4524 12.4524 13.5306 13.5306 14.3310 14.3310 15.2933 15.2933 15.7917 15.7917 16.2644 16.2644 16.2999 16.2999 16.4458 16.4458 16.6400 16.6400 16.7904 16.7904 16.8266 16.8266 17.8847 17.8847 18.5536 18.5536 19.7410 19.7410 20.1508 20.1508 20.7933 20.7933 21.2569 21.2569 22.3867 22.3867 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 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 0.3299-0.2916 ( 4861 PWs) bands (ev): -73.5454 -73.5454 -73.5441 -73.5441 -43.7508 -43.7508 -39.2470 -39.2470 -39.2406 -39.2406 -37.5185 -37.5185 -37.5139 -37.5139 -37.5111 -37.5111 -37.5066 -37.5066 -18.1146 -18.1146 -10.4538 -10.4538 -10.4379 -10.4379 -3.8998 -3.8998 -3.8953 -3.8953 -2.8747 -2.8747 -2.8736 -2.8736 -2.8641 -2.8641 8.7213 8.7213 12.6751 12.6751 14.1569 14.1569 14.2819 14.2819 15.5175 15.5175 15.8834 15.8834 15.9182 15.9182 16.1838 16.1838 16.5480 16.5480 16.5999 16.5999 16.8498 16.8498 16.9589 16.9589 17.9428 17.9428 18.7917 18.7917 19.8100 19.8100 20.4739 20.4739 21.0100 21.0100 21.4037 21.4037 22.3431 22.3431 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 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 ( 4853 PWs) bands (ev): -73.5446 -73.5446 -73.5445 -73.5445 -43.7509 -43.7509 -39.2454 -39.2454 -39.2420 -39.2420 -37.5144 -37.5144 -37.5144 -37.5144 -37.5109 -37.5109 -37.5102 -37.5102 -18.1152 -18.1152 -10.4600 -10.4600 -10.4375 -10.4375 -3.8950 -3.8950 -3.8949 -3.8949 -2.8732 -2.8732 -2.8723 -2.8723 -2.8595 -2.8595 9.2132 9.2132 11.7612 11.7612 14.1571 14.1571 14.2516 14.2516 15.7924 15.7924 15.8833 15.8833 15.8833 15.8833 16.2952 16.2952 16.3210 16.3210 16.6425 16.6425 16.7720 16.7720 16.8422 16.8422 18.4064 18.4064 18.4686 18.4686 20.3987 20.3987 20.6400 20.6400 20.7079 20.7079 20.8699 20.8699 22.6288 22.6288 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 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 0.4949 0.0000 ( 4863 PWs) bands (ev): -73.5453 -73.5453 -73.5442 -73.5442 -43.7509 -43.7509 -39.2462 -39.2462 -39.2413 -39.2413 -37.5183 -37.5183 -37.5127 -37.5127 -37.5121 -37.5121 -37.5070 -37.5070 -18.1151 -18.1151 -10.4568 -10.4568 -10.4387 -10.4387 -3.8985 -3.8985 -3.8952 -3.8952 -2.8754 -2.8754 -2.8714 -2.8714 -2.8632 -2.8632 9.0188 9.0188 12.2774 12.2774 13.9843 13.9843 14.4985 14.4985 15.5707 15.5707 15.7758 15.7758 15.9460 15.9460 16.3134 16.3134 16.4457 16.4457 16.6156 16.6156 16.7487 16.7487 16.9950 16.9950 18.1465 18.1465 18.4171 18.4171 19.6198 19.6198 20.5488 20.5488 20.8967 20.8967 21.4580 21.4580 22.3498 22.3498 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1044 0.1044 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 ( 4845 PWs) bands (ev): -73.5447 -73.5447 -73.5440 -73.5440 -43.7510 -43.7510 -39.2467 -39.2467 -39.2406 -39.2406 -37.5212 -37.5212 -37.5137 -37.5137 -37.5105 -37.5105 -37.5042 -37.5042 -18.1153 -18.1153 -10.4564 -10.4564 -10.4393 -10.4393 -3.9028 -3.9028 -3.8968 -3.8968 -2.8797 -2.8797 -2.8710 -2.8710 -2.8662 -2.8662 9.0781 9.0781 12.5244 12.5244 14.1768 14.1768 15.0209 15.0209 15.2627 15.2627 15.7151 15.7151 15.7922 15.7922 16.2982 16.2982 16.3946 16.3946 16.7135 16.7135 16.8801 16.8801 17.1349 17.1349 17.8052 17.8052 18.1757 18.1757 18.6712 18.6712 20.1467 20.1467 21.0459 21.0459 21.5629 21.5629 22.0657 22.0657 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0135 0.0135 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 ( 4852 PWs) bands (ev): -73.5446 -73.5446 -73.5444 -73.5444 -43.7511 -43.7511 -39.2467 -39.2467 -39.2405 -39.2405 -37.5225 -37.5225 -37.5150 -37.5150 -37.5091 -37.5091 -37.5030 -37.5030 -18.1158 -18.1158 -10.4591 -10.4591 -10.4389 -10.4389 -3.9046 -3.9046 -3.8984 -3.8984 -2.8822 -2.8822 -2.8737 -2.8737 -2.8644 -2.8644 9.3037 9.3037 12.5209 12.5209 14.4826 14.4826 15.0318 15.0318 15.2494 15.2494 15.5396 15.5396 15.8018 15.8018 16.1915 16.1915 16.1933 16.1933 16.8911 16.8911 17.1173 17.1173 17.2125 17.2125 17.6079 17.6079 17.9587 17.9587 18.3827 18.3827 19.7339 19.7339 20.9685 20.9685 21.0906 21.0906 21.2665 21.2665 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 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 0.4949-0.6999 ( 4870 PWs) bands (ev): -73.5452 -73.5452 -73.5446 -73.5446 -43.7512 -43.7512 -39.2460 -39.2460 -39.2415 -39.2415 -37.5217 -37.5217 -37.5160 -37.5160 -37.5082 -37.5082 -37.5040 -37.5040 -18.1161 -18.1161 -10.4589 -10.4589 -10.4417 -10.4417 -3.9024 -3.9024 -3.8988 -3.8988 -2.8799 -2.8799 -2.8740 -2.8740 -2.8640 -2.8640 9.4950 9.4950 12.6834 12.6834 13.8385 13.8385 14.8146 14.8146 15.1666 15.1666 15.7877 15.7877 15.8105 15.8105 16.2135 16.2135 16.2338 16.2338 16.8303 16.8303 17.0260 17.0260 17.0904 17.0904 17.8370 17.8370 17.9186 17.9186 18.5472 18.5472 20.0543 20.0543 20.7685 20.7685 21.0039 21.0039 21.2201 21.2201 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 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 0.4949-0.5249 ( 4853 PWs) bands (ev): -73.5448 -73.5448 -73.5441 -73.5441 -43.7511 -43.7511 -39.2446 -39.2446 -39.2426 -39.2426 -37.5188 -37.5188 -37.5162 -37.5162 -37.5081 -37.5081 -37.5065 -37.5065 -18.1160 -18.1160 -10.4575 -10.4575 -10.4440 -10.4440 -3.8981 -3.8981 -3.8977 -3.8977 -2.8755 -2.8755 -2.8715 -2.8715 -2.8645 -2.8645 9.5557 9.5557 12.4514 12.4514 13.3914 13.3914 14.6734 14.6734 15.1625 15.1625 15.7623 15.7623 16.0716 16.0716 16.3746 16.3746 16.4365 16.4365 16.6633 16.6633 16.7719 16.7719 16.9514 16.9514 17.9801 17.9801 18.1830 18.1830 19.0187 19.0187 20.5436 20.5436 20.7701 20.7701 21.2179 21.2179 21.5476 21.5476 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0079 0.0079 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 ( 4861 PWs) bands (ev): -73.5450 -73.5450 -73.5444 -73.5444 -43.7510 -43.7510 -39.2444 -39.2444 -39.2430 -39.2430 -37.5160 -37.5160 -37.5147 -37.5147 -37.5103 -37.5103 -37.5090 -37.5090 -18.1156 -18.1156 -10.4599 -10.4599 -10.4403 -10.4403 -3.8961 -3.8961 -3.8947 -3.8947 -2.8731 -2.8731 -2.8717 -2.8717 -2.8609 -2.8609 9.4727 9.4727 11.7510 11.7510 13.9364 13.9364 14.2838 14.2838 15.5849 15.5849 15.8274 15.8274 15.9589 15.9589 16.4017 16.4017 16.5073 16.5073 16.5741 16.5741 16.6840 16.6840 16.8567 16.8567 18.1733 18.1733 18.4391 18.4391 20.0067 20.0067 20.4419 20.4419 20.6428 20.6428 21.7753 21.7753 22.0067 22.0067 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0161 0.0161 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 ( 4862 PWs) bands (ev): -73.5462 -73.5462 -73.5435 -73.5435 -43.7507 -43.7507 -39.2485 -39.2485 -39.2392 -39.2392 -37.5204 -37.5204 -37.5156 -37.5156 -37.5093 -37.5093 -37.5051 -37.5051 -18.1133 -18.1133 -10.4467 -10.4467 -10.4344 -10.4344 -3.9037 -3.9037 -3.8980 -3.8980 -2.8791 -2.8791 -2.8736 -2.8736 -2.8694 -2.8694 8.1302 8.1302 13.2453 13.2453 14.5287 14.5287 14.7846 14.7846 15.5554 15.5554 15.5899 15.5899 15.8056 15.8056 16.3271 16.3271 16.4917 16.4917 16.8387 16.8387 16.9526 16.9526 17.1120 17.1120 17.8506 17.8506 18.5611 18.5611 19.2167 19.2167 20.3662 20.3662 21.0891 21.0891 22.3209 22.3209 22.7739 22.7739 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 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 ( 4842 PWs) bands (ev): -73.5459 -73.5459 -73.5430 -73.5430 -43.7506 -43.7506 -39.2489 -39.2489 -39.2387 -39.2387 -37.5198 -37.5198 -37.5172 -37.5172 -37.5077 -37.5077 -37.5054 -37.5054 -18.1127 -18.1127 -10.4429 -10.4429 -10.4334 -10.4334 -3.9036 -3.9036 -3.8997 -3.8997 -2.8776 -2.8776 -2.8766 -2.8766 -2.8707 -2.8707 7.8954 7.8954 13.7042 13.7042 14.2677 14.2677 14.8776 14.8776 15.3563 15.3563 15.8157 15.8157 15.8969 15.8969 16.1244 16.1244 16.5235 16.5235 16.9567 16.9567 17.0447 17.0447 17.0946 17.0946 17.7789 17.7789 18.9097 18.9097 19.4470 19.4470 20.3787 20.3787 21.0189 21.0189 21.9418 21.9418 22.9832 22.9832 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 4836 PWs) bands (ev): -73.5451 -73.5451 -73.5432 -73.5432 -43.7509 -43.7509 -39.2469 -39.2469 -39.2403 -39.2403 -37.5200 -37.5200 -37.5125 -37.5125 -37.5119 -37.5119 -37.5051 -37.5051 -18.1147 -18.1147 -10.4533 -10.4533 -10.4385 -10.4385 -3.9020 -3.9020 -3.8957 -3.8957 -2.8779 -2.8779 -2.8712 -2.8712 -2.8664 -2.8664 8.7524 8.7524 12.7338 12.7338 14.2757 14.2757 14.4861 14.4861 15.4534 15.4534 15.7436 15.7436 15.9972 15.9972 16.1291 16.1291 16.5778 16.5778 16.6704 16.6704 16.8208 16.8208 17.0411 17.0411 17.7997 17.7997 18.6412 18.6412 19.1145 19.1145 20.3764 20.3764 21.1600 21.1600 21.7684 21.7684 22.0073 22.0073 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 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 0.2474-0.6999 ( 4857 PWs) bands (ev): -73.5446 -73.5446 -73.5445 -73.5445 -43.7511 -43.7511 -39.2450 -39.2450 -39.2423 -39.2423 -37.5185 -37.5185 -37.5152 -37.5152 -37.5094 -37.5094 -37.5066 -37.5066 -18.1158 -18.1158 -10.4572 -10.4572 -10.4431 -10.4431 -3.8988 -3.8988 -3.8956 -3.8956 -2.8754 -2.8754 -2.8702 -2.8702 -2.8645 -2.8645 9.4326 9.4326 12.3133 12.3133 13.6420 13.6420 14.4113 14.4113 15.3506 15.3506 15.8763 15.8763 15.9671 15.9671 16.3164 16.3164 16.5396 16.5396 16.6200 16.6200 16.7280 16.7280 16.9539 16.9539 17.9665 17.9665 18.2715 18.2715 19.6151 19.6151 20.1517 20.1517 20.6401 20.6401 21.4384 21.4384 21.9944 21.9944 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 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 0.4124-0.2333 ( 4863 PWs) bands (ev): -73.5453 -73.5453 -73.5442 -73.5442 -43.7509 -43.7509 -39.2462 -39.2462 -39.2413 -39.2413 -37.5183 -37.5183 -37.5127 -37.5127 -37.5121 -37.5121 -37.5070 -37.5070 -18.1151 -18.1151 -10.4568 -10.4568 -10.4387 -10.4387 -3.8985 -3.8985 -3.8952 -3.8952 -2.8754 -2.8754 -2.8714 -2.8714 -2.8632 -2.8632 9.0188 9.0188 12.2774 12.2774 13.9843 13.9843 14.4985 14.4985 15.5707 15.5707 15.7758 15.7758 15.9460 15.9460 16.3134 16.3134 16.4457 16.4457 16.6156 16.6156 16.7487 16.7487 16.9950 16.9950 18.1465 18.1465 18.4171 18.4171 19.6198 19.6198 20.5488 20.5488 20.8967 20.8967 21.4580 21.4580 22.3498 22.3498 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1044 0.1044 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 ( 4861 PWs) bands (ev): -73.5454 -73.5454 -73.5441 -73.5441 -43.7508 -43.7508 -39.2470 -39.2470 -39.2406 -39.2406 -37.5185 -37.5185 -37.5139 -37.5139 -37.5111 -37.5111 -37.5066 -37.5066 -18.1146 -18.1146 -10.4538 -10.4538 -10.4379 -10.4379 -3.8998 -3.8998 -3.8953 -3.8953 -2.8747 -2.8747 -2.8736 -2.8736 -2.8641 -2.8641 8.7213 8.7213 12.6751 12.6751 14.1569 14.1569 14.2819 14.2819 15.5175 15.5175 15.8834 15.8834 15.9182 15.9182 16.1838 16.1838 16.5480 16.5480 16.5999 16.5999 16.8498 16.8498 16.9589 16.9589 17.9428 17.9428 18.7917 18.7917 19.8100 19.8100 20.4739 20.4739 21.0100 21.0100 21.4037 21.4037 22.3431 22.3431 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 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 0.1166 ( 4836 PWs) bands (ev): -73.5451 -73.5451 -73.5432 -73.5432 -43.7509 -43.7509 -39.2469 -39.2469 -39.2403 -39.2403 -37.5200 -37.5200 -37.5125 -37.5125 -37.5119 -37.5119 -37.5051 -37.5051 -18.1147 -18.1147 -10.4533 -10.4533 -10.4385 -10.4385 -3.9020 -3.9020 -3.8957 -3.8957 -2.8779 -2.8779 -2.8712 -2.8712 -2.8664 -2.8664 8.7524 8.7524 12.7338 12.7338 14.2758 14.2758 14.4861 14.4861 15.4534 15.4534 15.7436 15.7436 15.9972 15.9972 16.1291 16.1291 16.5778 16.5778 16.6704 16.6704 16.8208 16.8208 17.0411 17.0411 17.7997 17.7997 18.6412 18.6412 19.1145 19.1145 20.3764 20.3764 21.1600 21.1600 21.7684 21.7684 22.0073 22.0073 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 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 0.2916 ( 4845 PWs) bands (ev): -73.5447 -73.5447 -73.5440 -73.5440 -43.7510 -43.7510 -39.2467 -39.2467 -39.2406 -39.2406 -37.5212 -37.5212 -37.5137 -37.5137 -37.5105 -37.5105 -37.5042 -37.5042 -18.1153 -18.1153 -10.4564 -10.4564 -10.4393 -10.4393 -3.9028 -3.9028 -3.8968 -3.8968 -2.8797 -2.8797 -2.8710 -2.8710 -2.8662 -2.8662 9.0781 9.0781 12.5244 12.5244 14.1768 14.1768 15.0209 15.0209 15.2627 15.2627 15.7151 15.7151 15.7922 15.7922 16.2982 16.2982 16.3946 16.3946 16.7135 16.7135 16.8801 16.8801 17.1349 17.1349 17.8052 17.8052 18.1757 18.1757 18.6712 18.6712 20.1467 20.1467 21.0459 21.0459 21.5629 21.5629 22.0657 22.0657 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0135 0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 4873 PWs) bands (ev): -73.5453 -73.5453 -73.5446 -73.5446 -43.7512 -43.7512 -39.2457 -39.2457 -39.2418 -39.2418 -37.5208 -37.5208 -37.5159 -37.5159 -37.5086 -37.5086 -37.5048 -37.5048 -18.1160 -18.1160 -10.4574 -10.4574 -10.4431 -10.4431 -3.9014 -3.9014 -3.8977 -3.8977 -2.8786 -2.8786 -2.8718 -2.8718 -2.8651 -2.8651 9.4630 9.4630 12.6404 12.6404 13.8143 13.8143 14.4477 14.4477 15.3574 15.3574 15.8202 15.8202 15.8576 15.8576 16.1931 16.1931 16.3851 16.3851 16.6859 16.6859 16.9823 16.9823 17.0483 17.0483 17.8348 17.8348 17.9916 17.9916 18.8995 18.8995 20.1435 20.1435 20.5355 20.5355 21.1644 21.1644 21.6746 21.6746 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 4869 PWs) bands (ev): -73.5449 -73.5449 -73.5447 -73.5447 -43.7512 -43.7512 -39.2443 -39.2443 -39.2431 -39.2431 -37.5190 -37.5190 -37.5171 -37.5171 -37.5072 -37.5072 -37.5065 -37.5065 -18.1162 -18.1162 -10.4559 -10.4559 -10.4467 -10.4467 -3.8996 -3.8996 -3.8972 -3.8972 -2.8767 -2.8767 -2.8699 -2.8699 -2.8659 -2.8659 9.6218 9.6218 12.9803 12.9803 13.0886 13.0886 14.2881 14.2881 15.2509 15.2509 15.8284 15.8284 16.0029 16.0029 16.2929 16.2929 16.4904 16.4904 16.5918 16.5918 16.9169 16.9169 16.9436 16.9436 17.9052 17.9052 18.0176 18.0176 19.3466 19.3466 20.0606 20.0606 20.5496 20.5496 21.0423 21.0423 21.5083 21.5083 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 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 0.4124-0.4082 ( 4857 PWs) bands (ev): -73.5446 -73.5446 -73.5445 -73.5445 -43.7511 -43.7511 -39.2450 -39.2450 -39.2423 -39.2423 -37.5185 -37.5185 -37.5152 -37.5152 -37.5094 -37.5094 -37.5066 -37.5066 -18.1158 -18.1158 -10.4572 -10.4572 -10.4431 -10.4431 -3.8988 -3.8988 -3.8956 -3.8956 -2.8754 -2.8754 -2.8702 -2.8702 -2.8645 -2.8645 9.4326 9.4326 12.3133 12.3133 13.6420 13.6420 14.4113 14.4113 15.3506 15.3506 15.8763 15.8763 15.9671 15.9671 16.3164 16.3164 16.5396 16.5396 16.6200 16.6200 16.7280 16.7280 16.9539 16.9539 17.9665 17.9665 18.2715 18.2715 19.6151 19.6151 20.1517 20.1517 20.6401 20.6401 21.4384 21.4384 21.9944 21.9944 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 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 0.1166 ( 4861 PWs) bands (ev): -73.5450 -73.5450 -73.5444 -73.5444 -43.7510 -43.7510 -39.2444 -39.2444 -39.2430 -39.2430 -37.5160 -37.5160 -37.5147 -37.5147 -37.5103 -37.5103 -37.5090 -37.5090 -18.1156 -18.1156 -10.4599 -10.4599 -10.4403 -10.4403 -3.8961 -3.8961 -3.8947 -3.8947 -2.8731 -2.8731 -2.8717 -2.8717 -2.8609 -2.8609 9.4727 9.4727 11.7510 11.7510 13.9364 13.9364 14.2838 14.2838 15.5849 15.5849 15.8274 15.8274 15.9589 15.9589 16.4017 16.4017 16.5073 16.5073 16.5741 16.5741 16.6840 16.6840 16.8567 16.8567 18.1733 18.1733 18.4391 18.4391 20.0067 20.0067 20.4419 20.4419 20.6428 20.6428 21.7753 21.7753 22.0067 22.0067 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0161 0.0161 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 ( 4857 PWs) bands (ev): -73.5446 -73.5446 -73.5445 -73.5445 -43.7511 -43.7511 -39.2450 -39.2450 -39.2423 -39.2423 -37.5185 -37.5185 -37.5152 -37.5152 -37.5094 -37.5094 -37.5066 -37.5066 -18.1158 -18.1158 -10.4572 -10.4572 -10.4431 -10.4431 -3.8988 -3.8988 -3.8956 -3.8956 -2.8754 -2.8754 -2.8702 -2.8702 -2.8645 -2.8645 9.4326 9.4326 12.3133 12.3133 13.6420 13.6420 14.4113 14.4113 15.3506 15.3506 15.8763 15.8763 15.9671 15.9671 16.3164 16.3164 16.5396 16.5396 16.6200 16.6200 16.7280 16.7280 16.9539 16.9539 17.9665 17.9665 18.2715 18.2715 19.6151 19.6151 20.1517 20.1517 20.6401 20.6401 21.4384 21.4384 21.9944 21.9944 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 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 0.6415 ( 4873 PWs) bands (ev): -73.5453 -73.5453 -73.5446 -73.5446 -43.7512 -43.7512 -39.2457 -39.2457 -39.2418 -39.2418 -37.5208 -37.5208 -37.5159 -37.5159 -37.5086 -37.5086 -37.5048 -37.5048 -18.1160 -18.1160 -10.4574 -10.4574 -10.4431 -10.4431 -3.9014 -3.9014 -3.8977 -3.8977 -2.8786 -2.8786 -2.8718 -2.8718 -2.8651 -2.8651 9.4630 9.4630 12.6404 12.6404 13.8143 13.8143 14.4477 14.4477 15.3574 15.3574 15.8202 15.8202 15.8576 15.8576 16.1931 16.1931 16.3851 16.3851 16.6859 16.6859 16.9823 16.9823 17.0483 17.0483 17.8348 17.8348 17.9916 17.9916 18.8995 18.8995 20.1435 20.1435 20.5355 20.5355 21.1644 21.1644 21.6746 21.6746 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 4870 PWs) bands (ev): -73.5452 -73.5452 -73.5446 -73.5446 -43.7512 -43.7512 -39.2460 -39.2460 -39.2415 -39.2415 -37.5217 -37.5217 -37.5160 -37.5160 -37.5082 -37.5082 -37.5040 -37.5040 -18.1161 -18.1161 -10.4589 -10.4589 -10.4417 -10.4417 -3.9024 -3.9024 -3.8988 -3.8988 -2.8799 -2.8799 -2.8740 -2.8740 -2.8640 -2.8640 9.4950 9.4950 12.6834 12.6834 13.8385 13.8385 14.8146 14.8146 15.1666 15.1666 15.7877 15.7877 15.8105 15.8105 16.2135 16.2135 16.2338 16.2338 16.8303 16.8303 17.0260 17.0260 17.0904 17.0904 17.8370 17.8370 17.9186 17.9186 18.5472 18.5472 20.0543 20.0543 20.7685 20.7685 21.0039 21.0039 21.2201 21.2201 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 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 0.0583 ( 4853 PWs) bands (ev): -73.5448 -73.5448 -73.5441 -73.5441 -43.7511 -43.7511 -39.2446 -39.2446 -39.2426 -39.2426 -37.5188 -37.5188 -37.5162 -37.5162 -37.5081 -37.5081 -37.5065 -37.5065 -18.1160 -18.1160 -10.4575 -10.4575 -10.4440 -10.4440 -3.8981 -3.8981 -3.8977 -3.8977 -2.8755 -2.8755 -2.8715 -2.8715 -2.8645 -2.8645 9.5557 9.5557 12.4514 12.4514 13.3913 13.3913 14.6734 14.6734 15.1625 15.1625 15.7623 15.7623 16.0716 16.0716 16.3746 16.3746 16.4365 16.4365 16.6633 16.6633 16.7719 16.7719 16.9514 16.9514 17.9801 17.9801 18.1830 18.1830 19.0187 19.0187 20.5436 20.5436 20.7701 20.7701 21.2179 21.2179 21.5476 21.5476 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0079 0.0079 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 ( 4857 PWs) bands (ev): -73.5446 -73.5446 -73.5445 -73.5445 -43.7511 -43.7511 -39.2450 -39.2450 -39.2423 -39.2423 -37.5185 -37.5185 -37.5152 -37.5152 -37.5094 -37.5094 -37.5066 -37.5066 -18.1158 -18.1158 -10.4572 -10.4572 -10.4431 -10.4431 -3.8988 -3.8988 -3.8956 -3.8956 -2.8754 -2.8754 -2.8702 -2.8702 -2.8645 -2.8645 9.4326 9.4326 12.3133 12.3133 13.6420 13.6420 14.4113 14.4113 15.3506 15.3506 15.8763 15.8763 15.9671 15.9671 16.3164 16.3164 16.5396 16.5396 16.6200 16.6200 16.7280 16.7280 16.9539 16.9539 17.9665 17.9665 18.2715 18.2715 19.6151 19.6151 20.1517 20.1517 20.6401 20.6401 21.4384 21.4384 21.9944 21.9944 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 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 = 0.2857-0.6598 0.4082 ( 4868 PWs) bands (ev): -73.5449 -73.5449 -73.5448 -73.5448 -43.7510 -43.7510 -39.2452 -39.2452 -39.2423 -39.2423 -37.5182 -37.5182 -37.5150 -37.5150 -37.5101 -37.5101 -37.5068 -37.5068 -18.1157 -18.1157 -10.4564 -10.4564 -10.4434 -10.4434 -3.8992 -3.8992 -3.8947 -3.8947 -2.8737 -2.8737 -2.8720 -2.8720 -2.8638 -2.8638 9.3601 9.3601 12.4524 12.4524 13.5306 13.5306 14.3310 14.3310 15.2933 15.2933 15.7917 15.7917 16.2644 16.2644 16.2999 16.2999 16.4458 16.4458 16.6400 16.6400 16.7904 16.7904 16.8266 16.8266 17.8847 17.8847 18.5536 18.5536 19.7410 19.7410 20.1508 20.1508 20.7933 20.7933 21.2569 21.2569 22.3867 22.3867 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 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 = 0.2857-0.6598-0.2916 ( 4869 PWs) bands (ev): -73.5449 -73.5449 -73.5447 -73.5447 -43.7512 -43.7512 -39.2443 -39.2443 -39.2431 -39.2431 -37.5190 -37.5190 -37.5171 -37.5171 -37.5072 -37.5072 -37.5065 -37.5065 -18.1162 -18.1162 -10.4559 -10.4559 -10.4467 -10.4467 -3.8996 -3.8996 -3.8972 -3.8972 -2.8767 -2.8767 -2.8699 -2.8699 -2.8659 -2.8659 9.6218 9.6218 12.9803 12.9803 13.0886 13.0886 14.2881 14.2881 15.2509 15.2509 15.8284 15.8284 16.0029 16.0029 16.2929 16.2929 16.4904 16.4904 16.5918 16.5918 16.9169 16.9169 16.9436 16.9436 17.9052 17.9052 18.0176 18.0176 19.3466 19.3466 20.0606 20.0606 20.5496 20.5496 21.0423 21.0423 21.5083 21.5083 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 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 the Fermi energy is 18.1173 ev ! total energy = -850.26671184 Ry Harris-Foulkes estimate = -850.26671184 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -355.22993610 Ry hartree contribution = 218.21227099 Ry xc contribution = -148.08132612 Ry ewald contribution = -565.16761983 Ry smearing contrib. (-TS) = -0.00010078 Ry convergence has been achieved in 9 iterations Writing output data file HfCo2Sn.save init_run : 2.37s CPU 2.74s WALL ( 1 calls) electrons : 70.69s CPU 73.33s WALL ( 1 calls) Called by init_run: wfcinit : 2.14s CPU 2.30s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 60.68s CPU 62.83s WALL ( 10 calls) sum_band : 9.42s CPU 9.54s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.03s WALL ( 10 calls) newd : 0.58s CPU 0.60s WALL ( 10 calls) mix_rho : 0.01s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.19s WALL ( 924 calls) cegterg : 58.18s CPU 58.85s WALL ( 440 calls) Called by sum_band: sum_band:bec : 0.96s CPU 1.00s WALL ( 440 calls) addusdens : 0.27s CPU 0.27s WALL ( 10 calls) Called by *egterg: h_psi : 40.82s CPU 41.42s WALL ( 1573 calls) s_psi : 1.66s CPU 1.67s WALL ( 1573 calls) g_psi : 0.09s CPU 0.08s WALL ( 1089 calls) cdiaghg : 11.60s CPU 11.87s WALL ( 1485 calls) cegterg:over : 1.91s CPU 1.96s WALL ( 1089 calls) cegterg:upda : 1.47s CPU 1.39s WALL ( 1089 calls) cegterg:last : 0.68s CPU 0.60s WALL ( 440 calls) cdiaghg:chol : 0.72s CPU 0.69s WALL ( 1485 calls) cdiaghg:inve : 0.39s CPU 0.44s WALL ( 1485 calls) cdiaghg:para : 0.74s CPU 0.76s WALL ( 2970 calls) Called by h_psi: h_psi:vloc : 35.92s CPU 36.44s WALL ( 1573 calls) h_psi:vnl : 4.81s CPU 4.85s WALL ( 1573 calls) add_vuspsi : 2.59s CPU 2.58s WALL ( 1573 calls) General routines calbec : 3.00s CPU 3.03s WALL ( 2013 calls) fft : 0.03s CPU 0.04s WALL ( 192 calls) fftw : 40.55s CPU 41.08s WALL ( 390588 calls) Parallel routines fft_scatter : 14.44s CPU 14.53s WALL ( 390780 calls) PWSCF : 1m18.00s CPU 1m24.98s WALL This run was terminated on: 17:10:38 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=