Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20: 7:43 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 49 29 8 1357 643 101 Max 50 30 9 1360 656 106 Sum 1765 1069 313 48869 23409 3719 bravais-lattice index = 14 lattice parameter (alat) = 8.1470 a.u. unit-cell volume = 382.3711 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 8.147043 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 Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 Mg 10.00 24.30500 Mg( 1.00) Sn 14.00 118.71000 Sn( 1.00) Ni 10.00 58.69340 Ni( 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: 48869 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 23409 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 172, 52) NL pseudopotentials 0.15 Mb ( 86, 116) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1358) G-vector shells 0.00 Mb ( 382) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.55 Mb ( 172, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.18 Mb ( 116, 2, 52) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 43.99748, renormalised to 44.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 42.1 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 7.9 secs total energy = -490.00355581 Ry Harris-Foulkes estimate = -491.00951603 Ry estimated scf accuracy < 1.17468227 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-03, avg # of iterations = 4.2 total cpu time spent up to now is 13.6 secs total energy = -488.03692211 Ry Harris-Foulkes estimate = -493.58394650 Ry estimated scf accuracy < 25.83823079 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-03, avg # of iterations = 3.3 total cpu time spent up to now is 18.7 secs total energy = -490.83574831 Ry Harris-Foulkes estimate = -490.84753533 Ry estimated scf accuracy < 0.05144531 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-04, avg # of iterations = 2.9 total cpu time spent up to now is 22.5 secs total energy = -490.84005560 Ry Harris-Foulkes estimate = -490.84152025 Ry estimated scf accuracy < 0.00412514 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.38E-06, avg # of iterations = 4.1 total cpu time spent up to now is 27.2 secs total energy = -490.84108468 Ry Harris-Foulkes estimate = -490.84117681 Ry estimated scf accuracy < 0.00035719 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-07, avg # of iterations = 2.3 total cpu time spent up to now is 30.7 secs total energy = -490.84112678 Ry Harris-Foulkes estimate = -490.84112827 Ry estimated scf accuracy < 0.00000518 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 4.0 total cpu time spent up to now is 36.4 secs total energy = -490.84113107 Ry Harris-Foulkes estimate = -490.84113161 Ry estimated scf accuracy < 0.00000249 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-09, avg # of iterations = 1.0 total cpu time spent up to now is 39.5 secs total energy = -490.84113106 Ry Harris-Foulkes estimate = -490.84113118 Ry estimated scf accuracy < 0.00000041 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.21E-10, avg # of iterations = 2.1 total cpu time spent up to now is 42.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2891 PWs) bands (ev): -61.9801 -61.9801 -28.9249 -28.9249 -28.6378 -28.6378 -28.6378 -28.6378 -8.6703 -8.6703 -8.6703 -8.6703 -7.6556 -7.6556 -7.6355 -7.6355 -7.6355 -7.6355 2.2480 2.2480 9.7014 9.7014 9.7880 9.7880 9.7880 9.7880 10.7646 10.7646 10.7646 10.7646 12.0185 12.0185 12.0185 12.0185 12.1518 12.1518 12.4871 12.4871 12.4871 12.4871 15.7208 15.7208 15.8193 15.8193 15.8193 15.8193 15.9611 15.9611 16.2934 16.2934 16.7591 16.7591 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 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 ( 2899 PWs) bands (ev): -61.9801 -61.9801 -28.9250 -28.9250 -28.6379 -28.6379 -28.6378 -28.6378 -8.6700 -8.6700 -8.6691 -8.6691 -7.6543 -7.6543 -7.6359 -7.6359 -7.6335 -7.6335 2.4887 2.4887 9.3947 9.3947 9.8132 9.8132 9.8643 9.8643 10.7847 10.7847 10.7914 10.7914 11.9232 11.9232 11.9688 11.9688 12.0809 12.0809 12.3191 12.3191 12.3415 12.3415 13.6839 13.6839 15.2597 15.2597 15.3759 15.3759 15.8713 15.8713 17.0119 17.0119 17.2636 17.2636 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 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 ( 2923 PWs) bands (ev): -61.9802 -61.9802 -28.9252 -28.9252 -28.6383 -28.6383 -28.6379 -28.6379 -8.6692 -8.6692 -8.6666 -8.6666 -7.6516 -7.6516 -7.6369 -7.6369 -7.6294 -7.6294 3.1794 3.1794 8.2800 8.2800 10.0020 10.0020 10.0535 10.0535 10.8589 10.8589 10.8907 10.8907 11.6657 11.6657 11.8247 11.8247 11.8839 11.8839 11.9245 11.9245 12.0083 12.0083 12.1578 12.1578 14.8736 14.8736 14.9892 14.9892 15.7825 15.7825 16.8889 16.8889 16.9614 16.9614 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 k = 0.0000 0.0000 0.5249 ( 2929 PWs) bands (ev): -61.9801 -61.9801 -28.9253 -28.9253 -28.6386 -28.6386 -28.6380 -28.6380 -8.6686 -8.6686 -8.6645 -8.6645 -7.6494 -7.6494 -7.6373 -7.6373 -7.6258 -7.6258 4.1057 4.1057 6.8873 6.8873 10.1805 10.1805 10.2286 10.2286 10.9851 10.9851 11.0803 11.0803 11.3814 11.3814 11.5464 11.5464 11.6283 11.6283 11.6386 11.6386 11.7259 11.7259 11.7324 11.7324 14.7122 14.7122 14.8332 14.8332 15.7258 15.7258 16.5168 16.5168 16.5277 16.5277 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 k = 0.0000 0.1650-0.0583 ( 2899 PWs) bands (ev): -61.9801 -61.9801 -28.9250 -28.9250 -28.6379 -28.6379 -28.6378 -28.6378 -8.6700 -8.6700 -8.6691 -8.6691 -7.6543 -7.6543 -7.6359 -7.6359 -7.6335 -7.6335 2.4887 2.4887 9.3947 9.3947 9.8132 9.8132 9.8643 9.8643 10.7847 10.7847 10.7914 10.7914 11.9232 11.9232 11.9688 11.9688 12.0809 12.0809 12.3191 12.3191 12.3415 12.3415 13.6839 13.6839 15.2597 15.2597 15.3759 15.3759 15.8713 15.8713 17.0119 17.0120 17.2636 17.2636 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 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 ( 2918 PWs) bands (ev): -61.9802 -61.9802 -28.9250 -28.9250 -28.6380 -28.6380 -28.6379 -28.6379 -8.6699 -8.6699 -8.6691 -8.6691 -7.6543 -7.6543 -7.6351 -7.6351 -7.6341 -7.6341 2.5690 2.5690 9.3863 9.3863 9.8054 9.8054 9.8665 9.8665 10.7565 10.7565 10.8042 10.8042 11.8857 11.8857 11.9428 11.9428 12.0715 12.0715 12.1083 12.1083 12.4810 12.4810 14.2300 14.2300 14.2639 14.2639 14.8207 14.8207 15.2399 15.2399 16.9188 16.9188 18.2374 18.2374 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 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 ( 2922 PWs) bands (ev): -61.9801 -61.9801 -28.9252 -28.9252 -28.6382 -28.6382 -28.6380 -28.6380 -8.6692 -8.6692 -8.6670 -8.6670 -7.6520 -7.6520 -7.6356 -7.6356 -7.6307 -7.6307 3.1115 3.1115 8.7079 8.7079 9.8741 9.8741 9.9854 9.9854 10.7343 10.7343 10.8682 10.8682 11.6546 11.6546 11.7061 11.7061 11.8018 11.8018 12.0285 12.0285 12.2706 12.2706 12.6743 12.6743 13.7647 13.7647 14.2620 14.2620 15.7161 15.7161 16.9538 16.9538 18.0693 18.0693 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 k = 0.0000 0.1650 0.4666 ( 2927 PWs) bands (ev): -61.9801 -61.9801 -28.9253 -28.9253 -28.6385 -28.6385 -28.6380 -28.6380 -8.6682 -8.6682 -8.6649 -8.6649 -7.6494 -7.6494 -7.6361 -7.6361 -7.6272 -7.6272 3.9951 3.9951 7.4568 7.4568 9.7815 9.7815 10.1726 10.1726 10.7340 10.7340 11.0039 11.0039 11.3949 11.3949 11.5059 11.5059 11.6332 11.6332 11.8321 11.8321 11.8925 11.8925 11.9437 11.9437 13.7811 13.7811 13.8117 13.8117 15.7006 15.7006 17.5842 17.5842 17.9498 17.9498 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 k = 0.0000 0.1650-0.5832 ( 2922 PWs) bands (ev): -61.9801 -61.9801 -28.9253 -28.9253 -28.6385 -28.6385 -28.6380 -28.6380 -8.6678 -8.6678 -8.6642 -8.6642 -7.6483 -7.6483 -7.6363 -7.6363 -7.6262 -7.6262 4.4640 4.4640 6.8417 6.8417 9.6375 9.6375 10.2542 10.2542 10.7619 10.7619 11.1192 11.1192 11.3646 11.3646 11.4253 11.4253 11.6165 11.6165 11.6836 11.6836 11.7699 11.7699 11.8214 11.8214 13.5248 13.5248 14.1002 14.1002 15.7537 15.7537 17.4290 17.4290 17.5277 17.5277 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 k = 0.0000 0.1650-0.4082 ( 2929 PWs) bands (ev): -61.9801 -61.9801 -28.9253 -28.9253 -28.6384 -28.6384 -28.6380 -28.6380 -8.6684 -8.6684 -8.6656 -8.6656 -7.6499 -7.6499 -7.6364 -7.6364 -7.6283 -7.6283 3.6785 3.6785 7.9176 7.9176 9.6056 9.6056 10.1543 10.1543 10.8141 10.8141 10.9558 10.9558 11.4791 11.4791 11.5941 11.5941 11.7292 11.7292 11.7626 11.7626 11.8940 11.8940 12.2590 12.2590 13.3579 13.3579 14.7212 14.7212 15.9928 15.9928 17.3305 17.3305 17.5453 17.5453 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2904 PWs) bands (ev): -61.9801 -61.9801 -28.9251 -28.9251 -28.6381 -28.6381 -28.6379 -28.6379 -8.6692 -8.6692 -8.6676 -8.6676 -7.6524 -7.6524 -7.6359 -7.6359 -7.6314 -7.6314 2.8809 2.8809 8.9667 8.9667 9.7561 9.7561 9.9755 9.9755 10.8069 10.8069 10.8292 10.8292 11.7495 11.7495 11.8868 11.8868 11.9894 11.9894 12.0224 12.0224 12.1118 12.1118 13.2460 13.2460 13.3651 13.3651 15.6553 15.6553 16.2739 16.2739 16.8868 16.8868 17.7812 17.7812 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 0.6899 0.6899 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2923 PWs) bands (ev): -61.9802 -61.9802 -28.9252 -28.9252 -28.6383 -28.6383 -28.6379 -28.6379 -8.6693 -8.6693 -8.6666 -8.6666 -7.6516 -7.6516 -7.6369 -7.6369 -7.6294 -7.6294 3.1794 3.1794 8.2800 8.2800 10.0020 10.0020 10.0535 10.0535 10.8589 10.8589 10.8907 10.8907 11.6657 11.6657 11.8247 11.8247 11.8839 11.8839 11.9245 11.9245 12.0083 12.0083 12.1578 12.1578 14.8736 14.8736 14.9892 14.9892 15.7825 15.7825 16.8889 16.8889 16.9614 16.9614 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 k = 0.0000 0.3299 0.0583 ( 2922 PWs) bands (ev): -61.9801 -61.9801 -28.9252 -28.9252 -28.6382 -28.6382 -28.6380 -28.6380 -8.6692 -8.6692 -8.6670 -8.6670 -7.6520 -7.6520 -7.6356 -7.6356 -7.6307 -7.6307 3.1115 3.1115 8.7079 8.7079 9.8741 9.8741 9.9854 9.9854 10.7343 10.7343 10.8682 10.8682 11.6546 11.6546 11.7061 11.7061 11.8018 11.8018 12.0285 12.0285 12.2706 12.2706 12.6743 12.6743 13.7647 13.7647 14.2620 14.2620 15.7161 15.7161 16.9538 16.9538 18.0693 18.0693 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 k = 0.0000 0.3299 0.2333 ( 2906 PWs) bands (ev): -61.9801 -61.9801 -28.9252 -28.9252 -28.6383 -28.6383 -28.6380 -28.6380 -8.6684 -8.6684 -8.6658 -8.6658 -7.6513 -7.6513 -7.6343 -7.6343 -7.6291 -7.6291 3.4922 3.4922 8.5166 8.5166 9.9940 9.9940 10.0901 10.0901 10.4560 10.4560 10.8950 10.8950 11.2587 11.2587 11.6248 11.6248 11.7075 11.7075 12.0816 12.0816 12.4635 12.4635 12.8189 12.8189 12.8272 12.8272 13.3391 13.3391 14.8063 14.8063 15.9034 15.9034 20.1208 20.1209 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 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2932 PWs) bands (ev): -61.9801 -61.9801 -28.9254 -28.9254 -28.6385 -28.6385 -28.6381 -28.6381 -8.6677 -8.6677 -8.6648 -8.6648 -7.6501 -7.6501 -7.6344 -7.6344 -7.6271 -7.6271 4.2395 4.2395 7.8518 7.8518 9.5024 9.5024 10.1998 10.1998 10.3042 10.3042 10.9743 10.9743 11.1414 11.1414 11.5081 11.5081 11.6071 11.6071 12.0016 12.0016 12.0478 12.0478 12.0927 12.0927 12.8240 12.8240 12.9882 12.9882 15.1423 15.1423 16.3852 16.3852 20.0168 20.0168 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 k = 0.0000 0.3299-0.6415 ( 2935 PWs) bands (ev): -61.9801 -61.9801 -28.9254 -28.9254 -28.6386 -28.6386 -28.6382 -28.6382 -8.6670 -8.6670 -8.6644 -8.6644 -7.6482 -7.6482 -7.6340 -7.6340 -7.6273 -7.6273 4.8881 4.8881 7.3588 7.3588 8.5670 8.5670 10.2987 10.2987 10.3242 10.3242 11.1221 11.1221 11.2908 11.2908 11.3792 11.3792 11.6739 11.6739 11.7410 11.7410 11.8075 11.8075 11.9242 11.9242 12.8334 12.8334 13.1346 13.1346 15.3046 15.3046 18.3258 18.3258 19.4802 19.4802 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2942 PWs) bands (ev): -61.9801 -61.9801 -28.9254 -28.9254 -28.6385 -28.6385 -28.6382 -28.6382 -8.6673 -8.6673 -8.6649 -8.6649 -7.6480 -7.6480 -7.6349 -7.6349 -7.6283 -7.6283 4.4635 4.4635 7.8025 7.8025 8.4497 8.4497 10.2660 10.2660 10.5602 10.5602 11.1295 11.1295 11.3412 11.3412 11.3564 11.3564 11.7128 11.7128 11.7409 11.7409 11.8499 11.8499 12.0880 12.0880 12.7756 12.7756 13.7444 13.7444 15.5413 15.5413 19.1768 19.1768 19.3280 19.3280 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 k = 0.0000 0.3299-0.2916 ( 2929 PWs) bands (ev): -61.9801 -61.9801 -28.9253 -28.9253 -28.6384 -28.6384 -28.6380 -28.6380 -8.6684 -8.6684 -8.6656 -8.6656 -7.6499 -7.6499 -7.6364 -7.6364 -7.6283 -7.6283 3.6785 3.6785 7.9176 7.9176 9.6056 9.6056 10.1543 10.1543 10.8141 10.8141 10.9558 10.9558 11.4791 11.4791 11.5941 11.5941 11.7292 11.7292 11.7626 11.7626 11.8940 11.8940 12.2590 12.2590 13.3579 13.3579 14.7212 14.7212 15.9928 15.9928 17.3305 17.3305 17.5453 17.5453 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2929 PWs) bands (ev): -61.9801 -61.9801 -28.9253 -28.9253 -28.6386 -28.6386 -28.6380 -28.6380 -8.6686 -8.6686 -8.6645 -8.6645 -7.6494 -7.6494 -7.6373 -7.6373 -7.6258 -7.6258 4.1057 4.1057 6.8873 6.8873 10.1805 10.1805 10.2286 10.2286 10.9851 10.9851 11.0803 11.0803 11.3814 11.3814 11.5464 11.5464 11.6283 11.6283 11.6386 11.6386 11.7259 11.7259 11.7324 11.7324 14.7122 14.7122 14.8332 14.8332 15.7258 15.7258 16.5168 16.5168 16.5277 16.5277 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 k = 0.0000 0.4949-0.0000 ( 2927 PWs) bands (ev): -61.9801 -61.9801 -28.9253 -28.9253 -28.6385 -28.6385 -28.6380 -28.6380 -8.6682 -8.6682 -8.6649 -8.6649 -7.6494 -7.6494 -7.6361 -7.6361 -7.6272 -7.6272 3.9951 3.9951 7.4568 7.4568 9.7815 9.7815 10.1726 10.1726 10.7340 10.7340 11.0039 11.0039 11.3949 11.3949 11.5059 11.5059 11.6332 11.6332 11.8321 11.8321 11.8925 11.8925 11.9437 11.9437 13.7811 13.7811 13.8117 13.8117 15.7006 15.7006 17.5842 17.5842 17.9498 17.9498 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 k = 0.0000 0.4949 0.1750 ( 2932 PWs) bands (ev): -61.9801 -61.9801 -28.9254 -28.9254 -28.6385 -28.6385 -28.6381 -28.6381 -8.6677 -8.6677 -8.6648 -8.6648 -7.6501 -7.6501 -7.6344 -7.6344 -7.6271 -7.6271 4.2395 4.2395 7.8518 7.8518 9.5024 9.5024 10.1998 10.1998 10.3042 10.3042 10.9743 10.9743 11.1414 11.1414 11.5081 11.5081 11.6071 11.6071 12.0016 12.0016 12.0478 12.0478 12.0927 12.0927 12.8240 12.8240 12.9882 12.9882 15.1423 15.1423 16.3852 16.3852 20.0168 20.0168 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 k = 0.0000 0.4949 0.3499 ( 2930 PWs) bands (ev): -61.9801 -61.9801 -28.9254 -28.9254 -28.6386 -28.6386 -28.6381 -28.6381 -8.6676 -8.6676 -8.6640 -8.6640 -7.6505 -7.6505 -7.6344 -7.6344 -7.6246 -7.6246 4.7798 4.7798 7.3147 7.3147 9.7910 9.7910 10.2207 10.2207 10.3785 10.3785 10.6978 10.6978 10.9705 10.9705 11.5077 11.5077 11.5672 11.5672 11.8723 11.8723 11.9078 11.9078 12.0855 12.0855 12.4681 12.4681 12.7526 12.7526 14.6592 14.6592 15.5901 15.5901 22.1904 22.1908 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 k = 0.0000 0.4949-0.6999 ( 2926 PWs) bands (ev): -61.9801 -61.9801 -28.9254 -28.9254 -28.6386 -28.6386 -28.6382 -28.6382 -8.6671 -8.6671 -8.6638 -8.6638 -7.6495 -7.6495 -7.6340 -7.6340 -7.6251 -7.6251 5.1496 5.1496 7.1399 7.1399 9.0373 9.0373 10.0505 10.0505 10.3507 10.3507 11.0196 11.0196 11.1016 11.1016 11.5096 11.5096 11.6075 11.6075 11.6748 11.6748 11.7406 11.7406 12.0448 12.0448 12.6154 12.6154 12.7141 12.7141 15.0066 15.0066 16.1936 16.1936 21.5420 21.5420 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 k = 0.0000 0.4949-0.5249 ( 2935 PWs) bands (ev): -61.9801 -61.9801 -28.9254 -28.9254 -28.6386 -28.6386 -28.6382 -28.6382 -8.6670 -8.6670 -8.6644 -8.6644 -7.6482 -7.6482 -7.6340 -7.6340 -7.6273 -7.6273 4.8881 4.8881 7.3588 7.3588 8.5670 8.5670 10.2987 10.2987 10.3242 10.3242 11.1221 11.1221 11.2908 11.2908 11.3792 11.3792 11.6739 11.6739 11.7410 11.7410 11.8075 11.8075 11.9242 11.9242 12.8334 12.8334 13.1346 13.1346 15.3046 15.3046 18.3258 18.3258 19.4802 19.4802 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2922 PWs) bands (ev): -61.9801 -61.9801 -28.9253 -28.9253 -28.6385 -28.6385 -28.6380 -28.6380 -8.6678 -8.6678 -8.6642 -8.6642 -7.6483 -7.6483 -7.6363 -7.6363 -7.6262 -7.6262 4.4640 4.4640 6.8417 6.8417 9.6375 9.6375 10.2542 10.2542 10.7619 10.7619 11.1192 11.1192 11.3646 11.3646 11.4253 11.4253 11.6165 11.6165 11.6836 11.6836 11.7699 11.7699 11.8214 11.8214 13.5248 13.5248 14.1002 14.1002 15.7537 15.7537 17.4290 17.4290 17.5277 17.5277 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 k = 0.1429 0.2474-0.1750 ( 2922 PWs) bands (ev): -61.9801 -61.9801 -28.9252 -28.9252 -28.6382 -28.6382 -28.6380 -28.6380 -8.6692 -8.6692 -8.6670 -8.6670 -7.6520 -7.6520 -7.6356 -7.6356 -7.6307 -7.6307 3.1115 3.1115 8.7079 8.7079 9.8741 9.8741 9.9854 9.9854 10.7343 10.7343 10.8682 10.8682 11.6546 11.6546 11.7061 11.7061 11.8018 11.8018 12.0285 12.0285 12.2706 12.2706 12.6743 12.6743 13.7647 13.7647 14.2620 14.2620 15.7161 15.7161 16.9538 16.9538 18.0693 18.0693 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 k = 0.1429 0.2474-0.0000 ( 2904 PWs) bands (ev): -61.9801 -61.9801 -28.9251 -28.9251 -28.6381 -28.6381 -28.6379 -28.6379 -8.6692 -8.6692 -8.6676 -8.6676 -7.6524 -7.6524 -7.6359 -7.6359 -7.6314 -7.6314 2.8809 2.8809 8.9667 8.9667 9.7561 9.7561 9.9755 9.9755 10.8069 10.8069 10.8292 10.8292 11.7495 11.7495 11.8868 11.8868 11.9894 11.9894 12.0224 12.0224 12.1118 12.1118 13.2460 13.2460 13.3651 13.3651 15.6553 15.6553 16.2739 16.2739 16.8868 16.8868 17.7812 17.7812 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 0.6899 0.6899 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2932 PWs) bands (ev): -61.9801 -61.9801 -28.9253 -28.9253 -28.6384 -28.6384 -28.6381 -28.6381 -8.6682 -8.6682 -8.6656 -8.6656 -7.6502 -7.6502 -7.6351 -7.6351 -7.6288 -7.6288 3.7635 3.7635 8.2261 8.2261 9.4455 9.4455 10.0602 10.0602 10.6316 10.6316 10.9511 10.9511 11.3789 11.3789 11.5170 11.5170 11.7039 11.7039 11.9193 11.9193 12.0057 12.0057 12.5068 12.5068 12.8328 12.8328 13.6622 13.6622 16.3915 16.3915 16.8759 16.8759 17.6181 17.6181 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 k = 0.1429 0.2474-0.6999 ( 2929 PWs) bands (ev): -61.9801 -61.9801 -28.9254 -28.9254 -28.6385 -28.6385 -28.6382 -28.6382 -8.6672 -8.6672 -8.6645 -8.6645 -7.6482 -7.6482 -7.6345 -7.6345 -7.6276 -7.6276 4.5953 4.5953 7.4235 7.4235 8.9501 8.9501 9.9469 9.9469 10.6382 10.6382 11.1100 11.1100 11.3046 11.3046 11.4055 11.4055 11.6501 11.6501 11.7563 11.7563 11.8907 11.8907 11.9422 11.9422 12.9450 12.9450 13.2254 13.2254 16.6437 16.6437 16.9861 16.9861 18.6601 18.6601 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 0.9102 0.9102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2927 PWs) bands (ev): -61.9801 -61.9801 -28.9253 -28.9253 -28.6385 -28.6385 -28.6380 -28.6380 -8.6682 -8.6682 -8.6649 -8.6649 -7.6494 -7.6494 -7.6361 -7.6361 -7.6272 -7.6272 3.9951 3.9951 7.4568 7.4568 9.7815 9.7815 10.1726 10.1726 10.7340 10.7340 11.0039 11.0039 11.3949 11.3949 11.5059 11.5059 11.6332 11.6332 11.8321 11.8321 11.8925 11.8925 11.9437 11.9437 13.7811 13.7811 13.8117 13.8117 15.7006 15.7006 17.5842 17.5842 17.9498 17.9498 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 k = 0.1429 0.4124-0.0583 ( 2929 PWs) bands (ev): -61.9801 -61.9801 -28.9253 -28.9253 -28.6384 -28.6384 -28.6380 -28.6380 -8.6684 -8.6684 -8.6656 -8.6656 -7.6499 -7.6499 -7.6364 -7.6364 -7.6283 -7.6283 3.6785 3.6785 7.9176 7.9176 9.6056 9.6056 10.1543 10.1543 10.8141 10.8141 10.9558 10.9558 11.4791 11.4791 11.5941 11.5941 11.7292 11.7292 11.7626 11.7626 11.8940 11.8940 12.2590 12.2590 13.3579 13.3579 14.7212 14.7212 15.9928 15.9928 17.3305 17.3305 17.5453 17.5453 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2932 PWs) bands (ev): -61.9801 -61.9801 -28.9253 -28.9253 -28.6384 -28.6384 -28.6381 -28.6381 -8.6682 -8.6682 -8.6656 -8.6656 -7.6502 -7.6502 -7.6351 -7.6351 -7.6288 -7.6288 3.7635 3.7635 8.2261 8.2261 9.4455 9.4455 10.0602 10.0602 10.6316 10.6316 10.9511 10.9511 11.3789 11.3789 11.5170 11.5170 11.7039 11.7039 11.9193 11.9193 12.0057 12.0057 12.5068 12.5068 12.8328 12.8328 13.6622 13.6622 16.3915 16.3915 16.8759 16.8759 17.6181 17.6181 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 k = 0.1429 0.4124 0.2916 ( 2932 PWs) bands (ev): -61.9801 -61.9801 -28.9254 -28.9254 -28.6385 -28.6385 -28.6381 -28.6381 -8.6677 -8.6677 -8.6648 -8.6648 -7.6501 -7.6501 -7.6344 -7.6344 -7.6271 -7.6271 4.2395 4.2395 7.8518 7.8518 9.5024 9.5024 10.1998 10.1998 10.3042 10.3042 10.9743 10.9743 11.1414 11.1414 11.5081 11.5081 11.6071 11.6071 12.0016 12.0016 12.0478 12.0478 12.0927 12.0927 12.8240 12.8240 12.9882 12.9882 15.1423 15.1423 16.3852 16.3852 20.0168 20.0168 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 k = 0.1429 0.4124-0.7582 ( 2934 PWs) bands (ev): -61.9801 -61.9801 -28.9254 -28.9254 -28.6385 -28.6385 -28.6382 -28.6382 -8.6671 -8.6671 -8.6643 -8.6643 -7.6490 -7.6490 -7.6336 -7.6336 -7.6267 -7.6267 4.9091 4.9091 7.5007 7.5007 9.0821 9.0821 9.3990 9.3990 10.6322 10.6322 11.0469 11.0469 11.1744 11.1744 11.4909 11.4909 11.5670 11.5670 11.7729 11.7729 11.8506 11.8506 12.0123 12.0123 12.6500 12.6500 12.7820 12.7820 15.9130 15.9130 16.4856 16.4856 19.3143 19.3143 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 k = 0.1429 0.4124-0.5832 ( 2939 PWs) bands (ev): -61.9801 -61.9801 -28.9255 -28.9255 -28.6385 -28.6385 -28.6383 -28.6383 -8.6665 -8.6665 -8.6645 -8.6645 -7.6480 -7.6480 -7.6324 -7.6324 -7.6286 -7.6286 5.1098 5.1098 7.8145 7.8145 8.0592 8.0592 9.4645 9.4645 10.7010 10.7010 11.1523 11.1523 11.2128 11.2128 11.4459 11.4459 11.6215 11.6215 11.6961 11.6961 11.8362 11.8362 11.9225 11.9225 12.7160 12.7160 12.8115 12.8115 16.4053 16.4053 18.3506 18.3506 18.7817 18.7817 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 k = 0.1429 0.4124-0.4082 ( 2929 PWs) bands (ev): -61.9801 -61.9801 -28.9254 -28.9254 -28.6385 -28.6385 -28.6382 -28.6382 -8.6672 -8.6672 -8.6645 -8.6645 -7.6482 -7.6482 -7.6345 -7.6345 -7.6276 -7.6276 4.5953 4.5953 7.4235 7.4235 8.9501 8.9501 9.9469 9.9469 10.6382 10.6382 11.1100 11.1100 11.3046 11.3046 11.4055 11.4055 11.6501 11.6501 11.7563 11.7563 11.8907 11.8907 11.9422 11.9422 12.9450 12.9450 13.2254 13.2254 16.6437 16.6437 16.9861 16.9861 18.6601 18.6601 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 0.9102 0.9102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2922 PWs) bands (ev): -61.9801 -61.9801 -28.9253 -28.9253 -28.6385 -28.6385 -28.6380 -28.6380 -8.6678 -8.6678 -8.6642 -8.6642 -7.6483 -7.6483 -7.6363 -7.6363 -7.6262 -7.6262 4.4640 4.4640 6.8417 6.8417 9.6375 9.6375 10.2542 10.2542 10.7619 10.7619 11.1192 11.1192 11.3646 11.3646 11.4253 11.4253 11.6165 11.6165 11.6836 11.6836 11.7699 11.7699 11.8214 11.8214 13.5248 13.5248 14.1002 14.1002 15.7537 15.7537 17.4290 17.4290 17.5277 17.5277 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 k = 0.1429-0.5774 0.4666 ( 2929 PWs) bands (ev): -61.9801 -61.9801 -28.9254 -28.9254 -28.6385 -28.6385 -28.6382 -28.6382 -8.6672 -8.6672 -8.6645 -8.6645 -7.6482 -7.6482 -7.6345 -7.6345 -7.6276 -7.6276 4.5953 4.5953 7.4235 7.4235 8.9501 8.9501 9.9469 9.9469 10.6382 10.6382 11.1100 11.1100 11.3046 11.3046 11.4055 11.4055 11.6501 11.6501 11.7563 11.7563 11.8907 11.8907 11.9422 11.9422 12.9450 12.9450 13.2254 13.2254 16.6437 16.6437 16.9861 16.9861 18.6601 18.6601 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 0.9102 0.9102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2934 PWs) bands (ev): -61.9801 -61.9801 -28.9254 -28.9254 -28.6385 -28.6385 -28.6382 -28.6382 -8.6671 -8.6671 -8.6643 -8.6643 -7.6490 -7.6490 -7.6336 -7.6336 -7.6267 -7.6267 4.9091 4.9091 7.5007 7.5007 9.0821 9.0821 9.3990 9.3990 10.6322 10.6322 11.0469 11.0469 11.1744 11.1744 11.4909 11.4909 11.5670 11.5670 11.7729 11.7729 11.8506 11.8506 12.0123 12.0123 12.6500 12.6500 12.7820 12.7820 15.9130 15.9130 16.4856 16.4856 19.3143 19.3143 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 k = 0.1429-0.5774-0.4082 ( 2926 PWs) bands (ev): -61.9801 -61.9801 -28.9254 -28.9254 -28.6386 -28.6386 -28.6382 -28.6382 -8.6671 -8.6671 -8.6638 -8.6638 -7.6495 -7.6495 -7.6340 -7.6340 -7.6251 -7.6251 5.1496 5.1496 7.1399 7.1399 9.0373 9.0373 10.0505 10.0505 10.3507 10.3507 11.0196 11.0196 11.1016 11.1016 11.5096 11.5096 11.6075 11.6075 11.6748 11.6748 11.7406 11.7406 12.0448 12.0448 12.6154 12.6154 12.7141 12.7141 15.0066 15.0066 16.1936 16.1936 21.5420 21.5421 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 k = 0.2857-0.6598 0.0583 ( 2935 PWs) bands (ev): -61.9801 -61.9801 -28.9254 -28.9254 -28.6386 -28.6386 -28.6382 -28.6382 -8.6670 -8.6670 -8.6644 -8.6644 -7.6482 -7.6482 -7.6340 -7.6340 -7.6273 -7.6273 4.8881 4.8881 7.3588 7.3588 8.5670 8.5670 10.2987 10.2987 10.3242 10.3242 11.1221 11.1221 11.2908 11.2908 11.3792 11.3792 11.6739 11.6739 11.7410 11.7410 11.8075 11.8075 11.9242 11.9242 12.8334 12.8334 13.1346 13.1346 15.3046 15.3046 18.3258 18.3258 19.4802 19.4802 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2929 PWs) bands (ev): -61.9801 -61.9801 -28.9254 -28.9254 -28.6385 -28.6385 -28.6382 -28.6382 -8.6672 -8.6672 -8.6645 -8.6645 -7.6482 -7.6482 -7.6345 -7.6345 -7.6276 -7.6276 4.5953 4.5953 7.4235 7.4235 8.9501 8.9501 9.9469 9.9469 10.6382 10.6382 11.1100 11.1100 11.3046 11.3046 11.4055 11.4055 11.6501 11.6501 11.7563 11.7563 11.8907 11.8907 11.9422 11.9422 12.9450 12.9450 13.2254 13.2254 16.6437 16.6437 16.9861 16.9861 18.6601 18.6601 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 0.9102 0.9102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2942 PWs) bands (ev): -61.9801 -61.9801 -28.9254 -28.9254 -28.6385 -28.6385 -28.6382 -28.6382 -8.6673 -8.6673 -8.6649 -8.6649 -7.6480 -7.6480 -7.6349 -7.6349 -7.6283 -7.6283 4.4635 4.4635 7.8025 7.8025 8.4497 8.4497 10.2660 10.2660 10.5602 10.5602 11.1295 11.1295 11.3412 11.3412 11.3564 11.3564 11.7128 11.7128 11.7409 11.7409 11.8499 11.8499 12.0880 12.0880 12.7756 12.7756 13.7444 13.7444 15.5413 15.5413 19.1768 19.1768 19.3280 19.3280 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 k = 0.2857-0.6598-0.2916 ( 2939 PWs) bands (ev): -61.9801 -61.9801 -28.9255 -28.9255 -28.6385 -28.6385 -28.6383 -28.6383 -8.6665 -8.6665 -8.6645 -8.6645 -7.6480 -7.6480 -7.6324 -7.6324 -7.6286 -7.6286 5.1098 5.1098 7.8145 7.8145 8.0592 8.0592 9.4645 9.4645 10.7010 10.7010 11.1523 11.1523 11.2128 11.2128 11.4459 11.4459 11.6215 11.6215 11.6961 11.6961 11.8362 11.8362 11.9225 11.9225 12.7160 12.7160 12.8115 12.8115 16.4053 16.4053 18.3506 18.3506 18.7817 18.7817 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 the Fermi energy is 13.2569 ev ! total energy = -490.84113109 Ry Harris-Foulkes estimate = -490.84113110 Ry estimated scf accuracy < 6.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -149.43721263 Ry hartree contribution = 117.80692151 Ry xc contribution = -149.61798645 Ry ewald contribution = -309.59272400 Ry smearing contrib. (-TS) = -0.00012952 Ry convergence has been achieved in 9 iterations Writing output data file MgNi2Sn.save init_run : 1.58s CPU 1.64s WALL ( 1 calls) electrons : 38.19s CPU 38.95s WALL ( 1 calls) Called by init_run: wfcinit : 1.32s CPU 1.34s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 32.04s CPU 32.68s WALL ( 9 calls) sum_band : 5.56s CPU 5.63s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.56s CPU 0.59s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 836 calls) cegterg : 30.97s CPU 31.44s WALL ( 396 calls) Called by sum_band: sum_band:bec : 1.28s CPU 1.28s WALL ( 396 calls) addusdens : 0.32s CPU 0.32s WALL ( 9 calls) Called by *egterg: h_psi : 20.18s CPU 20.55s WALL ( 1637 calls) s_psi : 1.09s CPU 1.03s WALL ( 1637 calls) g_psi : 0.02s CPU 0.03s WALL ( 1197 calls) cdiaghg : 8.46s CPU 8.62s WALL ( 1593 calls) cegterg:over : 0.74s CPU 0.77s WALL ( 1197 calls) cegterg:upda : 0.64s CPU 0.59s WALL ( 1197 calls) cegterg:last : 0.24s CPU 0.23s WALL ( 396 calls) cdiaghg:chol : 0.58s CPU 0.49s WALL ( 1593 calls) cdiaghg:inve : 0.26s CPU 0.30s WALL ( 1593 calls) cdiaghg:para : 0.48s CPU 0.50s WALL ( 3186 calls) Called by h_psi: h_psi:vloc : 17.88s CPU 18.19s WALL ( 1637 calls) h_psi:vnl : 2.25s CPU 2.32s WALL ( 1637 calls) add_vuspsi : 1.09s CPU 1.21s WALL ( 1637 calls) General routines calbec : 1.46s CPU 1.43s WALL ( 2033 calls) fft : 0.08s CPU 0.08s WALL ( 294 calls) ffts : 0.00s CPU 0.01s WALL ( 76 calls) fftw : 19.90s CPU 20.13s WALL ( 263112 calls) interpolate : 0.04s CPU 0.04s WALL ( 76 calls) Parallel routines fft_scatter : 7.20s CPU 7.52s WALL ( 263482 calls) PWSCF : 43.43s CPU 45.64s WALL This run was terminated on: 20: 8:29 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=