Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:30:44 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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 30 23 7 667 448 75 Max 31 24 8 670 463 79 Sum 1099 847 253 24045 16361 2733 bravais-lattice index = 14 lattice parameter (alat) = 7.9907 a.u. unit-cell volume = 360.7780 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 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)= 7.990704 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 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. # 2 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 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: 24045 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 16361 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 116, 52) NL pseudopotentials 0.12 Mb ( 58, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 668) G-vector shells 0.00 Mb ( 222) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.37 Mb ( 116, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.22 Mb ( 136, 2, 52) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 43.99815, renormalised to 44.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 25.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 6.1 secs total energy = -463.99443888 Ry Harris-Foulkes estimate = -464.77240649 Ry estimated scf accuracy < 0.91861840 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-03, avg # of iterations = 3.3 total cpu time spent up to now is 10.4 secs total energy = -463.22164756 Ry Harris-Foulkes estimate = -466.10346069 Ry estimated scf accuracy < 10.99394806 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-03, avg # of iterations = 3.3 total cpu time spent up to now is 14.4 secs total energy = -464.45874499 Ry Harris-Foulkes estimate = -464.90853224 Ry estimated scf accuracy < 2.89514856 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-03, avg # of iterations = 2.0 total cpu time spent up to now is 17.0 secs total energy = -464.63574162 Ry Harris-Foulkes estimate = -464.63726864 Ry estimated scf accuracy < 0.00674102 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-05, avg # of iterations = 4.5 total cpu time spent up to now is 21.9 secs total energy = -464.64233153 Ry Harris-Foulkes estimate = -464.64280363 Ry estimated scf accuracy < 0.00264850 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-06, avg # of iterations = 1.1 total cpu time spent up to now is 24.2 secs total energy = -464.64245641 Ry Harris-Foulkes estimate = -464.64249119 Ry estimated scf accuracy < 0.00009100 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-07, avg # of iterations = 3.2 total cpu time spent up to now is 27.8 secs total energy = -464.64248411 Ry Harris-Foulkes estimate = -464.64248673 Ry estimated scf accuracy < 0.00001188 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-08, avg # of iterations = 1.1 total cpu time spent up to now is 30.1 secs total energy = -464.64248468 Ry Harris-Foulkes estimate = -464.64248503 Ry estimated scf accuracy < 0.00000093 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-09, avg # of iterations = 3.0 total cpu time spent up to now is 33.6 secs total energy = -464.64248498 Ry Harris-Foulkes estimate = -464.64248505 Ry estimated scf accuracy < 0.00000021 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-10, avg # of iterations = 2.0 total cpu time spent up to now is 36.2 secs total energy = -464.64248501 Ry Harris-Foulkes estimate = -464.64248501 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 1.8 total cpu time spent up to now is 38.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev): -7.7490 -7.7490 -7.7490 -7.7490 -6.7458 -6.7458 -6.7086 -6.7086 -6.7086 -6.7086 3.0954 3.0954 10.6412 10.6412 10.7384 10.7384 10.7384 10.7384 11.2184 11.2184 11.2184 11.2184 12.0670 12.0670 12.0670 12.0670 12.1724 12.1724 13.2538 13.2538 13.2538 13.2538 13.3860 13.3860 13.4802 13.4802 13.4802 13.4802 13.5601 13.5601 13.5601 13.5601 17.3294 17.3294 17.7031 17.7031 18.2066 18.2066 18.2066 18.2066 19.1127 19.1127 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 0.1750 ( 2016 PWs) bands (ev): -7.7484 -7.7484 -7.7474 -7.7474 -6.7441 -6.7441 -6.7089 -6.7089 -6.7061 -6.7061 3.3507 3.3507 10.3461 10.3461 10.6471 10.6471 10.7012 10.7012 11.3591 11.3591 11.3663 11.3663 12.0138 12.0138 12.0359 12.0359 12.1200 12.1200 12.9901 12.9901 13.1226 13.1226 13.1714 13.1714 13.5036 13.5036 13.5433 13.5433 13.5544 13.5544 13.5573 13.5573 16.0710 16.0710 17.5056 17.5056 17.7247 17.7247 17.7500 17.7500 19.2478 19.2478 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 0.3499 ( 2012 PWs) bands (ev): -7.7472 -7.7472 -7.7439 -7.7439 -6.7405 -6.7405 -6.7095 -6.7095 -6.7004 -6.7004 4.0841 4.0841 9.2214 9.2214 10.6158 10.6158 10.6740 10.6740 11.6201 11.6201 11.6390 11.6390 11.7876 11.7876 11.9870 11.9870 12.0500 12.0500 12.6672 12.6672 12.8775 12.8775 12.8812 12.8812 13.4475 13.4475 13.5133 13.5133 13.5554 13.5554 13.5833 13.5833 14.6841 14.6841 17.1740 17.1740 17.3207 17.3207 17.4496 17.4496 18.6793 18.6793 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 ( 2033 PWs) bands (ev): -7.7462 -7.7462 -7.7412 -7.7412 -6.7377 -6.7377 -6.7100 -6.7100 -6.6958 -6.6958 5.0833 5.0833 7.7736 7.7736 10.6218 10.6218 10.6786 10.6786 11.6785 11.6785 11.7788 11.7788 11.7915 11.7915 12.0073 12.0073 12.1201 12.1201 12.5232 12.5232 12.6845 12.6845 12.6998 12.6998 13.4036 13.4036 13.4796 13.4796 13.5057 13.5057 13.5747 13.5747 13.8775 13.8775 17.1097 17.1097 17.2688 17.2688 17.3472 17.3472 18.0768 18.0768 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 0.1650-0.0583 ( 2016 PWs) bands (ev): -7.7484 -7.7484 -7.7474 -7.7474 -6.7441 -6.7441 -6.7089 -6.7089 -6.7061 -6.7061 3.3507 3.3507 10.3461 10.3461 10.6471 10.6471 10.7012 10.7012 11.3591 11.3591 11.3663 11.3663 12.0138 12.0138 12.0359 12.0359 12.1200 12.1200 12.9901 12.9901 13.1226 13.1226 13.1714 13.1714 13.5036 13.5036 13.5433 13.5433 13.5544 13.5544 13.5573 13.5573 16.0710 16.0710 17.5056 17.5056 17.7247 17.7247 17.7500 17.7500 19.2478 19.2478 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 0.1166 ( 2021 PWs) bands (ev): -7.7483 -7.7483 -7.7469 -7.7469 -6.7437 -6.7437 -6.7076 -6.7076 -6.7066 -6.7066 3.4351 3.4351 10.1461 10.1461 10.7694 10.7694 10.8375 10.8375 11.3139 11.3139 11.3756 11.3756 11.8867 11.8867 12.0860 12.0860 12.1607 12.1607 13.0177 13.0177 13.0414 13.0414 13.1285 13.1285 13.4727 13.4727 13.4735 13.4735 13.5729 13.5729 13.5775 13.5775 16.3441 16.3441 16.6130 16.6130 16.7242 16.7242 18.3131 18.3131 18.3813 18.3813 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 0.2916 ( 2023 PWs) bands (ev): -7.7472 -7.7472 -7.7444 -7.7444 -6.7409 -6.7409 -6.7081 -6.7081 -6.7023 -6.7023 4.0082 4.0082 9.5271 9.5271 10.6324 10.6324 10.8453 10.8453 11.5045 11.5045 11.5350 11.5350 11.6803 11.6803 12.0491 12.0491 12.1395 12.1395 12.6937 12.6937 12.8261 12.8261 12.9729 12.9729 13.4021 13.4021 13.4710 13.4710 13.5578 13.5578 13.6007 13.6007 15.0589 15.0589 15.9838 15.9838 16.0408 16.0408 17.7355 17.7355 19.1015 19.1015 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 ( 2016 PWs) bands (ev): -7.7459 -7.7459 -7.7417 -7.7417 -6.7377 -6.7377 -6.7086 -6.7086 -6.6977 -6.6977 4.9455 4.9455 8.3533 8.3533 10.3395 10.3395 10.8055 10.8055 11.4796 11.4796 11.7062 11.7062 11.8135 11.8135 12.0262 12.0262 12.1904 12.1904 12.4886 12.4886 12.6184 12.6184 12.8552 12.8552 13.3809 13.3809 13.4656 13.4656 13.5216 13.5216 13.5557 13.5557 14.0363 14.0363 15.5725 15.5725 15.7628 15.7628 17.4564 17.4564 19.5590 19.5590 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 0.9870 0.9870 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2020 PWs) bands (ev): -7.7454 -7.7454 -7.7410 -7.7410 -6.7366 -6.7366 -6.7088 -6.7088 -6.6965 -6.6965 5.4545 5.4545 7.7227 7.7227 10.2701 10.2701 10.7150 10.7150 11.4453 11.4453 11.7737 11.7737 11.8501 11.8501 12.1043 12.1043 12.2192 12.2192 12.4717 12.4717 12.6030 12.6030 12.7189 12.7189 13.3978 13.3978 13.4237 13.4237 13.4947 13.4947 13.5891 13.5891 13.7655 13.7655 15.3410 15.3410 16.0086 16.0086 17.4280 17.4280 19.4080 19.4080 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 0.1650-0.4082 ( 2023 PWs) bands (ev): -7.7461 -7.7461 -7.7426 -7.7426 -6.7384 -6.7384 -6.7087 -6.7087 -6.6990 -6.6990 4.6105 4.6105 8.8110 8.8110 10.4020 10.4020 10.6196 10.6196 11.4581 11.4581 11.7889 11.7889 11.8190 11.8190 11.9190 11.9190 12.1948 12.1948 12.4971 12.4971 12.7474 12.7474 12.8007 12.8007 13.4046 13.4046 13.4417 13.4417 13.5109 13.5109 13.6703 13.6703 14.3447 14.3447 15.3629 15.3629 16.6895 16.6895 17.6204 17.6204 19.3951 19.3951 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 0.1650-0.2333 ( 2023 PWs) bands (ev): -7.7475 -7.7475 -7.7454 -7.7454 -6.7418 -6.7418 -6.7087 -6.7087 -6.7033 -6.7033 3.7657 3.7657 9.8426 9.8426 10.5790 10.5790 10.7449 10.7449 11.3836 11.3836 11.5932 11.5932 11.8372 11.8372 11.9548 11.9548 12.1493 12.1493 12.7834 12.7834 12.8980 12.8980 13.0029 13.0029 13.4551 13.4551 13.4770 13.4770 13.5438 13.5438 13.6521 13.6521 15.5315 15.5315 15.7445 15.7445 17.5533 17.5533 18.0413 18.0413 19.4283 19.4283 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 0.3299-0.1166 ( 2012 PWs) bands (ev): -7.7472 -7.7472 -7.7439 -7.7439 -6.7405 -6.7405 -6.7095 -6.7095 -6.7004 -6.7004 4.0841 4.0841 9.2214 9.2214 10.6158 10.6158 10.6740 10.6740 11.6201 11.6201 11.6390 11.6390 11.7876 11.7876 11.9870 11.9870 12.0500 12.0500 12.6672 12.6672 12.8775 12.8775 12.8812 12.8812 13.4475 13.4475 13.5133 13.5133 13.5554 13.5554 13.5833 13.5833 14.6841 14.6841 17.1740 17.1740 17.3207 17.3207 17.4496 17.4496 18.6793 18.6793 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 ( 2023 PWs) bands (ev): -7.7472 -7.7472 -7.7444 -7.7444 -6.7409 -6.7409 -6.7081 -6.7081 -6.7023 -6.7023 4.0082 4.0082 9.5271 9.5271 10.6324 10.6324 10.8453 10.8453 11.5045 11.5045 11.5350 11.5350 11.6803 11.6803 12.0491 12.0491 12.1395 12.1395 12.6937 12.6937 12.8261 12.8261 12.9729 12.9729 13.4021 13.4021 13.4710 13.4710 13.5578 13.5578 13.6007 13.6007 15.0589 15.0589 15.9838 15.9838 16.0408 16.0408 17.7355 17.7355 19.1015 19.1015 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 ( 2028 PWs) bands (ev): -7.7468 -7.7468 -7.7429 -7.7429 -6.7399 -6.7399 -6.7066 -6.7066 -6.7013 -6.7013 4.4017 4.4017 9.2035 9.2035 11.0216 11.0216 11.1179 11.1179 11.3177 11.3177 11.3352 11.3352 11.5679 11.5679 12.1274 12.1274 12.1933 12.1933 12.6010 12.6010 12.6807 12.6807 12.9672 12.9672 13.2436 13.2436 13.4594 13.4594 13.5244 13.5244 13.5766 13.5766 14.7778 14.7778 15.0197 15.0197 15.0748 15.0748 17.0881 17.0881 17.7584 17.7584 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 0.4082 ( 2035 PWs) bands (ev): -7.7457 -7.7457 -7.7413 -7.7413 -6.7378 -6.7378 -6.7066 -6.7066 -6.6985 -6.6985 5.1711 5.1711 8.6798 8.6798 10.3307 10.3307 11.0883 11.0883 11.1348 11.1348 11.6728 11.6728 11.7147 11.7147 12.0612 12.0612 12.2101 12.2101 12.4633 12.4633 12.5550 12.5550 12.9801 12.9801 13.1896 13.1896 13.4577 13.4577 13.4862 13.4862 13.5547 13.5547 14.1163 14.1163 14.2728 14.2728 14.5735 14.5735 17.1623 17.1623 18.4945 18.4945 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 0.1756 0.1756 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2028 PWs) bands (ev): -7.7444 -7.7444 -7.7410 -7.7410 -6.7358 -6.7358 -6.7063 -6.7063 -6.6981 -6.6981 5.8366 5.8366 8.3027 8.3027 9.4344 9.4344 10.9698 10.9698 11.0216 11.0216 11.7458 11.7458 11.9814 11.9814 12.0830 12.0830 12.3031 12.3031 12.3763 12.3763 12.5537 12.5537 12.8401 12.8401 13.2831 13.2831 13.3395 13.3395 13.5497 13.5497 13.6508 13.6508 13.7131 13.7131 14.1341 14.1341 14.6272 14.6272 17.2094 17.2094 20.6620 20.6620 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 0.0545 0.0545 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2029 PWs) bands (ev): -7.7445 -7.7445 -7.7416 -7.7416 -6.7360 -6.7360 -6.7070 -6.7070 -6.6987 -6.6987 5.4226 5.4226 8.6365 8.6365 9.4243 9.4243 10.7488 10.7488 11.2104 11.2104 11.7646 11.7646 12.0225 12.0225 12.1089 12.1089 12.1705 12.1705 12.4566 12.4566 12.5933 12.5933 12.7182 12.7182 13.3121 13.3121 13.3969 13.3969 13.5369 13.5369 13.7308 13.7308 14.0377 14.0377 14.2382 14.2382 15.4141 15.4141 17.3312 17.3312 21.1612 21.1613 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 0.9857 0.9857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2023 PWs) bands (ev): -7.7461 -7.7461 -7.7426 -7.7426 -6.7384 -6.7384 -6.7087 -6.7087 -6.6990 -6.6990 4.6105 4.6105 8.8110 8.8110 10.4020 10.4020 10.6196 10.6196 11.4581 11.4581 11.7889 11.7889 11.8190 11.8190 11.9190 11.9190 12.1948 12.1948 12.4971 12.4971 12.7474 12.7474 12.8007 12.8007 13.4046 13.4046 13.4417 13.4417 13.5109 13.5109 13.6703 13.6703 14.3447 14.3447 15.3629 15.3629 16.6895 16.6895 17.6204 17.6204 19.3951 19.3951 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 ( 2033 PWs) bands (ev): -7.7462 -7.7462 -7.7412 -7.7412 -6.7377 -6.7377 -6.7100 -6.7100 -6.6958 -6.6958 5.0833 5.0833 7.7736 7.7736 10.6218 10.6218 10.6786 10.6786 11.6785 11.6785 11.7788 11.7788 11.7915 11.7915 12.0073 12.0073 12.1201 12.1201 12.5232 12.5232 12.6845 12.6845 12.6998 12.6998 13.4036 13.4036 13.4796 13.4796 13.5057 13.5057 13.5747 13.5747 13.8775 13.8775 17.1097 17.1097 17.2688 17.2688 17.3472 17.3472 18.0768 18.0771 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 0.4949-0.0000 ( 2016 PWs) bands (ev): -7.7459 -7.7459 -7.7417 -7.7417 -6.7377 -6.7377 -6.7086 -6.7086 -6.6977 -6.6977 4.9455 4.9455 8.3533 8.3533 10.3395 10.3395 10.8055 10.8055 11.4796 11.4796 11.7062 11.7062 11.8135 11.8135 12.0262 12.0262 12.1904 12.1904 12.4886 12.4886 12.6184 12.6184 12.8552 12.8552 13.3809 13.3809 13.4656 13.4656 13.5216 13.5216 13.5557 13.5557 14.0363 14.0363 15.5725 15.5725 15.7628 15.7628 17.4564 17.4564 19.5590 19.5590 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 0.9870 0.9870 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2035 PWs) bands (ev): -7.7457 -7.7457 -7.7413 -7.7413 -6.7378 -6.7378 -6.7066 -6.7066 -6.6985 -6.6985 5.1711 5.1711 8.6798 8.6798 10.3307 10.3307 11.0883 11.0883 11.1348 11.1348 11.6728 11.6728 11.7147 11.7147 12.0612 12.0612 12.2101 12.2101 12.4633 12.4633 12.5550 12.5550 12.9801 12.9801 13.1896 13.1896 13.4577 13.4577 13.4862 13.4862 13.5547 13.5547 14.1163 14.1163 14.2728 14.2728 14.5735 14.5735 17.1623 17.1623 18.4945 18.4945 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 0.1756 0.1756 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2032 PWs) bands (ev): -7.7457 -7.7457 -7.7403 -7.7403 -6.7378 -6.7378 -6.7068 -6.7068 -6.6962 -6.6962 5.6840 5.6840 8.2736 8.2736 10.6703 10.6703 10.8908 10.8908 11.3364 11.3364 11.5022 11.5022 11.8485 11.8485 12.0106 12.0106 12.0369 12.0369 12.5395 12.5395 12.6184 12.6184 12.9523 12.9523 13.0445 13.0445 13.4036 13.4036 13.4489 13.4489 13.5253 13.5253 13.8196 13.8196 13.9351 13.9351 13.9422 13.9422 16.8212 16.8212 17.5731 17.5731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2038 PWs) bands (ev): -7.7450 -7.7450 -7.7403 -7.7403 -6.7368 -6.7368 -6.7063 -6.7063 -6.6966 -6.6966 6.0329 6.0329 8.1987 8.1987 9.9183 9.9183 10.7139 10.7139 11.3113 11.3113 11.8039 11.8039 11.8382 11.8382 11.9973 11.9973 12.1056 12.1056 12.5167 12.5167 12.5827 12.5827 12.9812 12.9812 13.0802 13.0802 13.3639 13.3639 13.5042 13.5042 13.6628 13.6628 13.7203 13.7203 13.7719 13.7719 13.7977 13.7977 17.0596 17.0596 18.3271 18.3271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2028 PWs) bands (ev): -7.7444 -7.7444 -7.7410 -7.7410 -6.7358 -6.7358 -6.7063 -6.7063 -6.6981 -6.6981 5.8366 5.8366 8.3027 8.3027 9.4344 9.4344 10.9698 10.9698 11.0216 11.0216 11.7458 11.7458 11.9814 11.9814 12.0830 12.0830 12.3031 12.3031 12.3763 12.3763 12.5537 12.5537 12.8401 12.8401 13.2831 13.2831 13.3395 13.3395 13.5497 13.5497 13.6508 13.6508 13.7131 13.7131 14.1341 14.1341 14.6272 14.6272 17.2094 17.2094 20.6620 20.6620 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 0.0545 0.0545 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2020 PWs) bands (ev): -7.7454 -7.7454 -7.7410 -7.7410 -6.7366 -6.7366 -6.7088 -6.7088 -6.6965 -6.6965 5.4545 5.4545 7.7227 7.7227 10.2701 10.2701 10.7150 10.7150 11.4453 11.4453 11.7737 11.7737 11.8501 11.8501 12.1043 12.1043 12.2192 12.2192 12.4717 12.4717 12.6030 12.6030 12.7189 12.7189 13.3978 13.3978 13.4237 13.4237 13.4947 13.4947 13.5891 13.5891 13.7655 13.7655 15.3410 15.3410 16.0086 16.0086 17.4280 17.4280 19.4080 19.4080 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 0.2474-0.1750 ( 2023 PWs) bands (ev): -7.7472 -7.7472 -7.7444 -7.7444 -6.7409 -6.7409 -6.7081 -6.7081 -6.7023 -6.7023 4.0082 4.0082 9.5271 9.5271 10.6324 10.6324 10.8453 10.8453 11.5045 11.5045 11.5350 11.5350 11.6803 11.6803 12.0491 12.0491 12.1395 12.1395 12.6937 12.6937 12.8261 12.8261 12.9729 12.9729 13.4021 13.4021 13.4710 13.4710 13.5578 13.5578 13.6007 13.6007 15.0589 15.0589 15.9838 15.9838 16.0408 16.0408 17.7355 17.7355 19.1015 19.1015 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 ( 2023 PWs) bands (ev): -7.7475 -7.7475 -7.7454 -7.7454 -6.7418 -6.7418 -6.7087 -6.7087 -6.7033 -6.7033 3.7657 3.7657 9.8426 9.8426 10.5790 10.5790 10.7449 10.7449 11.3836 11.3836 11.5932 11.5932 11.8372 11.8372 11.9548 11.9548 12.1493 12.1493 12.7834 12.7834 12.8980 12.8980 13.0029 13.0029 13.4551 13.4551 13.4770 13.4770 13.5438 13.5438 13.6521 13.6521 15.5315 15.5315 15.7445 15.7445 17.5533 17.5533 18.0413 18.0413 19.4283 19.4283 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 0.3499 ( 2030 PWs) bands (ev): -7.7459 -7.7459 -7.7425 -7.7425 -6.7384 -6.7384 -6.7073 -6.7073 -6.6999 -6.6999 4.6909 4.6909 9.0269 9.0269 10.3575 10.3575 10.6987 10.6987 11.3956 11.3956 11.7018 11.7018 11.7659 11.7659 11.9557 11.9557 12.2488 12.2488 12.4745 12.4745 12.6571 12.6571 12.9017 12.9017 13.3088 13.3088 13.4566 13.4566 13.5364 13.5364 13.6293 13.6293 14.6178 14.6178 14.7071 14.7071 15.2102 15.2102 18.3367 18.3367 19.0603 19.0603 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 0.2474-0.6999 ( 2036 PWs) bands (ev): -7.7446 -7.7446 -7.7413 -7.7413 -6.7361 -6.7361 -6.7068 -6.7068 -6.6983 -6.6983 5.5553 5.5553 8.3193 8.3193 9.7712 9.7712 10.6659 10.6659 11.2685 11.2685 11.8165 11.8165 11.8436 11.8436 12.0639 12.0639 12.3293 12.3293 12.4042 12.4042 12.5441 12.5441 12.8184 12.8184 13.3113 13.3113 13.4193 13.4193 13.5233 13.5233 13.6097 13.6097 13.8386 13.8386 14.5144 14.5144 14.6886 14.6886 18.4961 18.4961 19.1226 19.1226 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 0.4124-0.2333 ( 2016 PWs) bands (ev): -7.7459 -7.7459 -7.7417 -7.7417 -6.7377 -6.7377 -6.7086 -6.7086 -6.6977 -6.6977 4.9455 4.9455 8.3533 8.3533 10.3395 10.3395 10.8055 10.8055 11.4796 11.4796 11.7062 11.7062 11.8135 11.8135 12.0262 12.0262 12.1904 12.1904 12.4886 12.4886 12.6184 12.6184 12.8552 12.8552 13.3809 13.3809 13.4656 13.4656 13.5216 13.5216 13.5557 13.5557 14.0363 14.0363 15.5725 15.5725 15.7628 15.7628 17.4564 17.4564 19.5590 19.5590 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 0.9870 0.9870 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2023 PWs) bands (ev): -7.7461 -7.7461 -7.7426 -7.7426 -6.7384 -6.7384 -6.7087 -6.7087 -6.6990 -6.6990 4.6105 4.6105 8.8110 8.8110 10.4020 10.4020 10.6196 10.6196 11.4581 11.4581 11.7889 11.7889 11.8190 11.8190 11.9190 11.9190 12.1948 12.1948 12.4971 12.4971 12.7474 12.7474 12.8007 12.8007 13.4046 13.4046 13.4417 13.4417 13.5109 13.5109 13.6703 13.6703 14.3447 14.3447 15.3629 15.3629 16.6895 16.6895 17.6204 17.6204 19.3951 19.3951 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 0.1166 ( 2030 PWs) bands (ev): -7.7459 -7.7459 -7.7425 -7.7425 -6.7384 -6.7384 -6.7073 -6.7073 -6.6999 -6.6999 4.6909 4.6909 9.0269 9.0269 10.3575 10.3575 10.6987 10.6987 11.3956 11.3956 11.7018 11.7018 11.7659 11.7659 11.9557 11.9557 12.2488 12.2488 12.4745 12.4745 12.6571 12.6571 12.9017 12.9017 13.3088 13.3088 13.4566 13.4566 13.5364 13.5364 13.6293 13.6293 14.6178 14.6178 14.7071 14.7071 15.2102 15.2102 18.3367 18.3367 19.0603 19.0603 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 0.2916 ( 2035 PWs) bands (ev): -7.7457 -7.7457 -7.7413 -7.7413 -6.7378 -6.7378 -6.7066 -6.7066 -6.6985 -6.6985 5.1711 5.1711 8.6798 8.6798 10.3307 10.3307 11.0883 11.0883 11.1348 11.1348 11.6728 11.6728 11.7147 11.7147 12.0612 12.0612 12.2101 12.2101 12.4633 12.4633 12.5550 12.5550 12.9801 12.9801 13.1896 13.1896 13.4577 13.4577 13.4862 13.4862 13.5547 13.5547 14.1163 14.1163 14.2728 14.2728 14.5735 14.5735 17.1623 17.1623 18.4945 18.4945 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 0.1756 0.1756 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2026 PWs) bands (ev): -7.7447 -7.7447 -7.7408 -7.7408 -6.7364 -6.7364 -6.7058 -6.7058 -6.6980 -6.6980 5.8289 5.8289 8.4551 8.4551 9.9521 9.9521 10.3125 10.3125 11.3705 11.3705 11.7972 11.7972 11.8312 11.8312 11.9931 11.9931 12.2283 12.2283 12.4442 12.4442 12.5697 12.5697 12.9416 12.9416 13.1831 13.1831 13.4290 13.4290 13.4923 13.4923 13.5982 13.5982 13.7949 13.7949 13.9157 13.9157 13.9679 13.9679 17.9287 17.9287 18.6891 18.6891 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2020 PWs) bands (ev): -7.7437 -7.7437 -7.7412 -7.7412 -6.7354 -6.7354 -6.7048 -6.7048 -6.6994 -6.6994 6.0351 6.0351 8.8193 8.8193 8.9760 8.9760 10.3134 10.3134 11.2977 11.2977 11.7921 11.7921 11.9203 11.9203 12.0490 12.0490 12.3026 12.3026 12.4252 12.4252 12.5697 12.5697 12.8502 12.8502 13.3091 13.3091 13.3621 13.3621 13.5308 13.5308 13.6080 13.6080 13.7424 13.7424 13.9069 13.9069 14.0082 14.0082 18.4178 18.4178 20.6974 20.6974 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 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2036 PWs) bands (ev): -7.7446 -7.7446 -7.7413 -7.7413 -6.7361 -6.7361 -6.7068 -6.7068 -6.6983 -6.6983 5.5553 5.5553 8.3193 8.3193 9.7712 9.7712 10.6659 10.6659 11.2685 11.2685 11.8165 11.8165 11.8436 11.8436 12.0639 12.0639 12.3293 12.3293 12.4042 12.4042 12.5441 12.5441 12.8184 12.8184 13.3113 13.3113 13.4193 13.4193 13.5233 13.5233 13.6097 13.6097 13.8386 13.8386 14.5144 14.5144 14.6886 14.6886 18.4961 18.4961 19.1226 19.1226 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 = 0.1429-0.5774 0.1166 ( 2020 PWs) bands (ev): -7.7454 -7.7454 -7.7410 -7.7410 -6.7366 -6.7366 -6.7088 -6.7088 -6.6965 -6.6965 5.4545 5.4545 7.7227 7.7227 10.2701 10.2701 10.7150 10.7150 11.4453 11.4453 11.7737 11.7737 11.8501 11.8501 12.1043 12.1043 12.2192 12.2192 12.4717 12.4717 12.6030 12.6030 12.7189 12.7189 13.3978 13.3978 13.4237 13.4237 13.4947 13.4947 13.5891 13.5891 13.7655 13.7655 15.3410 15.3410 16.0086 16.0086 17.4280 17.4280 19.4080 19.4080 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 = 0.1429-0.5774 0.4666 ( 2036 PWs) bands (ev): -7.7446 -7.7446 -7.7413 -7.7413 -6.7361 -6.7361 -6.7068 -6.7068 -6.6983 -6.6983 5.5553 5.5553 8.3193 8.3193 9.7712 9.7712 10.6659 10.6659 11.2685 11.2685 11.8165 11.8165 11.8436 11.8436 12.0639 12.0639 12.3293 12.3293 12.4042 12.4042 12.5441 12.5441 12.8184 12.8184 13.3113 13.3113 13.4193 13.4193 13.5233 13.5233 13.6097 13.6097 13.8386 13.8386 14.5144 14.5144 14.6886 14.6886 18.4961 18.4961 19.1226 19.1226 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 = 0.1429-0.5774 0.6415 ( 2026 PWs) bands (ev): -7.7447 -7.7447 -7.7408 -7.7408 -6.7364 -6.7364 -6.7058 -6.7058 -6.6980 -6.6980 5.8289 5.8289 8.4551 8.4551 9.9521 9.9521 10.3125 10.3125 11.3705 11.3705 11.7972 11.7972 11.8312 11.8312 11.9931 11.9931 12.2283 12.2283 12.4442 12.4442 12.5697 12.5697 12.9416 12.9416 13.1831 13.1831 13.4290 13.4290 13.4923 13.4923 13.5982 13.5982 13.7949 13.7949 13.9157 13.9157 13.9679 13.9679 17.9287 17.9287 18.6891 18.6891 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2038 PWs) bands (ev): -7.7450 -7.7450 -7.7403 -7.7403 -6.7368 -6.7368 -6.7063 -6.7063 -6.6966 -6.6966 6.0329 6.0329 8.1987 8.1987 9.9183 9.9183 10.7139 10.7139 11.3113 11.3113 11.8039 11.8039 11.8382 11.8382 11.9973 11.9973 12.1056 12.1056 12.5167 12.5167 12.5827 12.5827 12.9812 12.9812 13.0802 13.0802 13.3639 13.3639 13.5042 13.5042 13.6628 13.6628 13.7203 13.7203 13.7719 13.7719 13.7977 13.7977 17.0596 17.0596 18.3271 18.3271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2028 PWs) bands (ev): -7.7444 -7.7444 -7.7410 -7.7410 -6.7358 -6.7358 -6.7063 -6.7063 -6.6981 -6.6981 5.8366 5.8366 8.3027 8.3027 9.4344 9.4344 10.9698 10.9698 11.0216 11.0216 11.7458 11.7458 11.9814 11.9814 12.0830 12.0830 12.3031 12.3031 12.3763 12.3763 12.5537 12.5537 12.8401 12.8401 13.2831 13.2831 13.3395 13.3395 13.5497 13.5497 13.6508 13.6508 13.7131 13.7131 14.1341 14.1341 14.6272 14.6272 17.2094 17.2094 20.6620 20.6620 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 0.0545 0.0545 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2036 PWs) bands (ev): -7.7446 -7.7446 -7.7413 -7.7413 -6.7361 -6.7361 -6.7068 -6.7068 -6.6983 -6.6983 5.5553 5.5553 8.3193 8.3193 9.7712 9.7712 10.6659 10.6659 11.2685 11.2685 11.8165 11.8165 11.8436 11.8436 12.0639 12.0639 12.3293 12.3293 12.4042 12.4042 12.5441 12.5441 12.8184 12.8184 13.3113 13.3113 13.4193 13.4193 13.5233 13.5233 13.6097 13.6097 13.8386 13.8386 14.5144 14.5144 14.6886 14.6886 18.4961 18.4961 19.1226 19.1226 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 0.4082 ( 2029 PWs) bands (ev): -7.7445 -7.7445 -7.7416 -7.7416 -6.7360 -6.7360 -6.7070 -6.7070 -6.6987 -6.6987 5.4226 5.4226 8.6365 8.6365 9.4243 9.4243 10.7488 10.7488 11.2104 11.2104 11.7646 11.7646 12.0225 12.0225 12.1089 12.1089 12.1705 12.1705 12.4566 12.4566 12.5933 12.5933 12.7182 12.7182 13.3121 13.3121 13.3969 13.3969 13.5369 13.5369 13.7308 13.7308 14.0377 14.0377 14.2382 14.2382 15.4141 15.4141 17.3312 17.3312 21.1612 21.1613 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 0.9857 0.9857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2020 PWs) bands (ev): -7.7437 -7.7437 -7.7412 -7.7412 -6.7354 -6.7354 -6.7048 -6.7048 -6.6994 -6.6994 6.0351 6.0351 8.8193 8.8193 8.9760 8.9760 10.3134 10.3134 11.2977 11.2977 11.7921 11.7921 11.9203 11.9203 12.0490 12.0490 12.3026 12.3026 12.4252 12.4252 12.5697 12.5697 12.8502 12.8502 13.3091 13.3091 13.3621 13.3621 13.5308 13.5308 13.6080 13.6080 13.7424 13.7424 13.9069 13.9069 14.0082 14.0082 18.4178 18.4178 20.6974 20.6974 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 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.0953 ev ! total energy = -464.64248501 Ry Harris-Foulkes estimate = -464.64248501 Ry estimated scf accuracy < 6.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -68.18663330 Ry hartree contribution = 92.82621897 Ry xc contribution = -173.63198625 Ry ewald contribution = -315.64997297 Ry smearing contrib. (-TS) = -0.00011145 Ry convergence has been achieved in 11 iterations Writing output data file Ni3Sn.save init_run : 1.26s CPU 1.30s WALL ( 1 calls) electrons : 34.46s CPU 35.31s WALL ( 1 calls) Called by init_run: wfcinit : 1.01s CPU 1.03s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 28.58s CPU 29.28s WALL ( 11 calls) sum_band : 5.26s CPU 5.36s WALL ( 11 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.02s CPU 0.03s WALL ( 12 calls) newd : 0.59s CPU 0.61s WALL ( 12 calls) mix_rho : 0.02s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 1012 calls) cegterg : 27.48s CPU 27.96s WALL ( 484 calls) Called by sum_band: sum_band:bec : 2.00s CPU 2.02s WALL ( 484 calls) addusdens : 0.19s CPU 0.19s WALL ( 11 calls) Called by *egterg: h_psi : 15.36s CPU 15.79s WALL ( 1760 calls) s_psi : 1.47s CPU 1.47s WALL ( 1760 calls) g_psi : 0.04s CPU 0.03s WALL ( 1232 calls) cdiaghg : 9.22s CPU 9.24s WALL ( 1716 calls) cegterg:over : 0.70s CPU 0.79s WALL ( 1232 calls) cegterg:upda : 0.51s CPU 0.51s WALL ( 1232 calls) cegterg:last : 0.19s CPU 0.22s WALL ( 484 calls) cdiaghg:chol : 0.50s CPU 0.52s WALL ( 1716 calls) cdiaghg:inve : 0.28s CPU 0.32s WALL ( 1716 calls) cdiaghg:para : 0.56s CPU 0.55s WALL ( 3432 calls) Called by h_psi: h_psi:vloc : 12.31s CPU 12.73s WALL ( 1760 calls) h_psi:vnl : 3.02s CPU 3.03s WALL ( 1760 calls) add_vuspsi : 1.77s CPU 1.69s WALL ( 1760 calls) General routines calbec : 1.67s CPU 1.77s WALL ( 2244 calls) fft : 0.08s CPU 0.06s WALL ( 356 calls) ffts : 0.01s CPU 0.01s WALL ( 92 calls) fftw : 13.58s CPU 14.08s WALL ( 322432 calls) interpolate : 0.03s CPU 0.03s WALL ( 92 calls) Parallel routines fft_scatter : 7.06s CPU 7.20s WALL ( 322880 calls) PWSCF : 38.82s CPU 40.98s WALL This run was terminated on: 20:31:25 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=