Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:46:39 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Ga.rel-pbe-dnl-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 32 23 7 729 441 73 Max 33 24 8 733 453 76 Sum 1159 847 253 26301 16145 2685 bravais-lattice index = 14 lattice parameter (alat) = 7.9613 a.u. unit-cell volume = 356.8108 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 267.0000 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)= 7.961306 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 Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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 PseudoPot. # 3 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 Nb 13.00 92.90640 Nb( 1.00) Ni 10.00 58.69340 Ni( 1.00) Ga 13.00 69.72300 Ga( 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: 26301 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 16145 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 128, 56) NL pseudopotentials 0.13 Mb ( 64, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 731) G-vector shells 0.00 Mb ( 246) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.44 Mb ( 128, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.23 Mb ( 136, 2, 56) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 45.99546, renormalised to 46.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 34.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 7.3 secs total energy = -489.50504728 Ry Harris-Foulkes estimate = -490.43386155 Ry estimated scf accuracy < 1.07826356 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-03, avg # of iterations = 4.2 total cpu time spent up to now is 12.3 secs total energy = -486.86407408 Ry Harris-Foulkes estimate = -494.56157237 Ry estimated scf accuracy < 46.41181914 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-03, avg # of iterations = 3.1 total cpu time spent up to now is 17.1 secs total energy = -490.29006792 Ry Harris-Foulkes estimate = -490.31708482 Ry estimated scf accuracy < 0.15090983 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-04, avg # of iterations = 1.5 total cpu time spent up to now is 19.7 secs total energy = -490.29089973 Ry Harris-Foulkes estimate = -490.29985270 Ry estimated scf accuracy < 0.04763421 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 1.4 total cpu time spent up to now is 22.2 secs total energy = -490.29422792 Ry Harris-Foulkes estimate = -490.29481425 Ry estimated scf accuracy < 0.00118387 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-06, avg # of iterations = 3.9 total cpu time spent up to now is 27.3 secs total energy = -490.29478906 Ry Harris-Foulkes estimate = -490.29534570 Ry estimated scf accuracy < 0.00183773 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-06, avg # of iterations = 2.0 total cpu time spent up to now is 30.2 secs total energy = -490.29503564 Ry Harris-Foulkes estimate = -490.29504316 Ry estimated scf accuracy < 0.00002827 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-08, avg # of iterations = 2.6 total cpu time spent up to now is 33.4 secs total energy = -490.29503902 Ry Harris-Foulkes estimate = -490.29504091 Ry estimated scf accuracy < 0.00000471 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 2.7 total cpu time spent up to now is 36.6 secs total energy = -490.29503993 Ry Harris-Foulkes estimate = -490.29504015 Ry estimated scf accuracy < 0.00000060 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-09, avg # of iterations = 2.0 total cpu time spent up to now is 39.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1989 PWs) bands (ev): -39.4052 -39.4052 -16.9701 -16.9701 -14.8690 -14.8690 -14.8690 -14.8690 0.9483 0.9483 0.9483 0.9483 1.4009 1.4009 1.4038 1.4038 1.4038 1.4038 5.7080 5.7080 12.2767 12.2767 12.2767 12.2767 12.6721 12.6721 12.6721 12.6721 12.6726 12.6726 13.3579 13.3579 13.3579 13.3579 13.4165 13.4165 14.8675 14.8675 14.8675 14.8675 14.9976 14.9976 14.9976 14.9976 15.0769 15.0769 17.2746 17.2746 17.2746 17.2746 19.5321 19.5321 19.6778 19.6778 19.6778 19.6778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 1995 PWs) bands (ev): -39.4049 -39.4049 -16.9725 -16.9725 -14.8749 -14.8749 -14.8700 -14.8700 0.9512 0.9512 0.9517 0.9517 1.4030 1.4030 1.4064 1.4064 1.4093 1.4093 5.9952 5.9952 12.1119 12.1119 12.1152 12.1152 12.4493 12.4493 12.8958 12.8958 12.9011 12.9011 13.2817 13.2817 13.3296 13.3296 13.3820 13.3820 14.4755 14.4755 14.5691 14.5691 14.5823 14.5823 15.3155 15.3155 15.3439 15.3439 17.0487 17.0487 17.0497 17.0497 18.8713 18.8713 20.1694 20.1694 20.2482 20.2482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2012 PWs) bands (ev): -39.4043 -39.4043 -16.9779 -16.9779 -14.8879 -14.8879 -14.8722 -14.8722 0.9573 0.9573 0.9593 0.9593 1.4079 1.4079 1.4125 1.4125 1.4215 1.4215 6.8030 6.8030 11.4862 11.4862 11.9529 11.9529 11.9651 11.9651 12.9319 12.9319 13.0222 13.0222 13.0336 13.0336 13.4474 13.4474 13.5296 13.5296 14.1383 14.1383 14.2626 14.2626 14.2717 14.2717 15.5716 15.5716 15.5991 15.5991 16.9347 16.9347 16.9422 16.9422 18.3856 18.3856 19.9039 19.9039 21.3088 21.3088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2015 PWs) bands (ev): -39.4036 -39.4036 -16.9823 -16.9823 -14.8983 -14.8983 -14.8740 -14.8740 0.9623 0.9623 0.9656 0.9656 1.4121 1.4121 1.4178 1.4178 1.4314 1.4314 7.9173 7.9173 9.9955 9.9955 11.8846 11.8846 11.9046 11.9046 12.9696 12.9696 13.0068 13.0068 13.1110 13.1110 13.6245 13.6245 13.6987 13.6987 13.9707 13.9707 14.0558 14.0558 14.1560 14.1560 15.6060 15.6060 15.6527 15.6527 17.2133 17.2133 17.2473 17.2473 17.6290 17.6290 18.9695 18.9695 20.8525 20.8525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 1995 PWs) bands (ev): -39.4049 -39.4049 -16.9725 -16.9725 -14.8749 -14.8749 -14.8700 -14.8700 0.9512 0.9512 0.9517 0.9517 1.4030 1.4030 1.4064 1.4064 1.4093 1.4093 5.9952 5.9952 12.1119 12.1119 12.1152 12.1152 12.4493 12.4493 12.8958 12.8958 12.9011 12.9011 13.2817 13.2817 13.3296 13.3296 13.3820 13.3820 14.4755 14.4755 14.5691 14.5691 14.5823 14.5823 15.3155 15.3155 15.3439 15.3439 17.0487 17.0487 17.0497 17.0497 18.8713 18.8713 20.1694 20.1694 20.2482 20.2482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2009 PWs) bands (ev): -39.4050 -39.4050 -16.9733 -16.9733 -14.8756 -14.8756 -14.8715 -14.8715 0.9492 0.9492 0.9546 0.9546 1.4014 1.4014 1.4080 1.4080 1.4110 1.4110 6.0871 6.0871 11.6744 11.6744 12.4177 12.4177 12.7445 12.7445 12.7505 12.7505 12.9112 12.9112 13.0001 13.0001 13.4977 13.4977 13.5465 13.5465 14.4323 14.4323 14.6500 14.6500 14.7049 14.7049 14.8614 14.8614 15.4001 15.4001 16.7426 16.7426 17.1101 17.1101 19.0557 19.0557 19.9998 19.9998 20.0950 20.0950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 1999 PWs) bands (ev): -39.4041 -39.4041 -16.9776 -16.9776 -14.8853 -14.8853 -14.8739 -14.8739 0.9528 0.9528 0.9606 0.9606 1.4039 1.4039 1.4137 1.4137 1.4190 1.4190 6.7055 6.7055 11.2367 11.2367 12.3384 12.3384 12.3662 12.3662 12.7714 12.7714 12.9323 12.9323 13.2340 13.2340 13.4030 13.4030 13.6892 13.6892 14.1536 14.1536 14.2711 14.2711 14.3729 14.3729 15.0951 15.0951 15.7008 15.7008 16.4805 16.4805 16.9530 16.9530 18.8386 18.8386 19.7703 19.7703 20.1505 20.1505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 1988 PWs) bands (ev): -39.4031 -39.4031 -16.9822 -16.9822 -14.8956 -14.8956 -14.8765 -14.8765 0.9595 0.9595 0.9649 0.9649 1.4098 1.4098 1.4180 1.4180 1.4274 1.4274 7.6845 7.6845 10.4801 10.4801 11.6973 11.6973 12.2032 12.2032 12.9150 12.9150 12.9898 12.9898 13.1627 13.1627 13.5883 13.5883 13.7776 13.7776 13.9374 13.9374 14.0455 14.0455 14.2888 14.2888 15.4033 15.4033 15.6751 15.6751 16.7066 16.7066 17.1142 17.1142 17.8431 17.8431 19.2359 19.2359 19.7784 19.7784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2002 PWs) bands (ev): -39.4031 -39.4031 -16.9836 -16.9836 -14.8987 -14.8987 -14.8774 -14.8774 0.9627 0.9627 0.9654 0.9654 1.4130 1.4130 1.4183 1.4183 1.4302 1.4302 8.2385 8.2385 9.9073 9.9073 11.6863 11.6863 12.0038 12.0038 12.9450 12.9450 13.0043 13.0043 13.1766 13.1766 13.7190 13.7190 13.7995 13.7995 13.9126 13.9126 13.9840 13.9840 14.1724 14.1724 15.4450 15.4450 15.6774 15.6774 17.0178 17.0178 17.1744 17.1744 17.3706 17.3706 19.2840 19.2840 19.8597 19.8597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2004 PWs) bands (ev): -39.4036 -39.4036 -16.9808 -16.9808 -14.8926 -14.8926 -14.8758 -14.8758 0.9583 0.9583 0.9636 0.9636 1.4104 1.4104 1.4147 1.4147 1.4259 1.4259 7.3466 7.3466 10.9174 10.9174 11.8556 11.8556 11.9930 11.9930 12.8450 12.8450 13.0036 13.0036 13.1117 13.1117 13.5400 13.5400 13.7868 13.7868 13.9441 13.9441 14.1271 14.1271 14.2468 14.2468 15.1836 15.1836 15.9897 15.9897 16.6957 16.6957 17.0931 17.0931 18.2367 18.2367 19.5914 19.5914 19.7480 19.7480 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 0.1430 0.1430 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 ( 2005 PWs) bands (ev): -39.4045 -39.4045 -16.9759 -16.9759 -14.8820 -14.8820 -14.8724 -14.8724 0.9529 0.9529 0.9577 0.9577 1.4056 1.4056 1.4093 1.4093 1.4169 1.4169 6.4512 6.4512 11.7492 11.7492 11.8752 11.8752 12.7078 12.7078 12.7670 12.7670 12.9375 12.9375 13.1516 13.1516 13.2216 13.2216 13.5907 13.5907 14.2526 14.2526 14.3644 14.3644 14.3732 14.3732 14.9976 14.9976 15.9203 15.9203 16.6138 16.6138 17.0585 17.0585 18.9338 18.9338 19.9245 19.9245 20.9814 20.9815 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 0.9647 0.9647 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): -39.4043 -39.4043 -16.9779 -16.9779 -14.8879 -14.8879 -14.8722 -14.8722 0.9573 0.9573 0.9593 0.9593 1.4079 1.4079 1.4125 1.4125 1.4215 1.4215 6.8030 6.8030 11.4862 11.4862 11.9529 11.9529 11.9651 11.9651 12.9319 12.9319 13.0222 13.0222 13.0336 13.0336 13.4474 13.4474 13.5296 13.5296 14.1383 14.1383 14.2626 14.2626 14.2717 14.2717 15.5716 15.5716 15.5991 15.5991 16.9347 16.9347 16.9422 16.9422 18.3856 18.3856 19.9039 19.9039 21.3088 21.3088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 1999 PWs) bands (ev): -39.4041 -39.4041 -16.9776 -16.9776 -14.8853 -14.8853 -14.8739 -14.8739 0.9528 0.9528 0.9606 0.9606 1.4039 1.4039 1.4137 1.4137 1.4190 1.4190 6.7055 6.7055 11.2367 11.2367 12.3384 12.3384 12.3662 12.3662 12.7714 12.7714 12.9323 12.9323 13.2340 13.2340 13.4030 13.4030 13.6892 13.6892 14.1536 14.1536 14.2711 14.2711 14.3729 14.3729 15.0951 15.0951 15.7008 15.7008 16.4805 16.4805 16.9530 16.9530 18.8386 18.8386 19.7703 19.7703 20.1505 20.1505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2008 PWs) bands (ev): -39.4038 -39.4038 -16.9801 -16.9801 -14.8894 -14.8894 -14.8769 -14.8769 0.9508 0.9508 0.9631 0.9631 1.4003 1.4003 1.4187 1.4187 1.4195 1.4195 7.0776 7.0776 10.7782 10.7782 12.1775 12.1775 12.7831 12.7831 12.9217 12.9217 12.9309 12.9309 13.1463 13.1463 13.9471 13.9471 14.0017 14.0017 14.0604 14.0604 14.1253 14.1253 14.3480 14.3480 14.8481 14.8481 15.4912 15.4912 15.9662 15.9662 16.6840 16.6840 19.0036 19.0036 19.1929 19.1929 19.2507 19.2507 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 0.4839 0.4839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2017 PWs) bands (ev): -39.4033 -39.4033 -16.9836 -16.9836 -14.8957 -14.8957 -14.8802 -14.8802 0.9539 0.9539 0.9645 0.9645 1.4029 1.4029 1.4190 1.4190 1.4248 1.4248 7.7570 7.7570 10.5563 10.5563 11.6794 11.6794 12.7933 12.7933 12.9346 12.9346 13.0135 13.0135 13.3207 13.3207 13.6076 13.6076 13.7481 13.7481 14.0476 14.0476 14.2053 14.2053 14.4355 14.4355 15.1264 15.1264 15.5488 15.5488 15.8675 15.8675 16.7095 16.7095 17.9557 17.9557 18.4706 18.4706 18.8147 18.8147 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 1999 PWs) bands (ev): -39.4027 -39.4027 -16.9853 -16.9853 -14.8977 -14.8977 -14.8833 -14.8833 0.9602 0.9602 0.9638 0.9638 1.4097 1.4097 1.4185 1.4185 1.4270 1.4270 8.3099 8.3099 10.4992 10.4992 11.2041 11.2041 12.4967 12.4967 12.8530 12.8530 12.9672 12.9672 13.4653 13.4653 13.6177 13.6177 13.6859 13.6859 14.0225 14.0225 14.0803 14.0803 14.2553 14.2553 15.3144 15.3144 15.5292 15.5292 16.1607 16.1607 17.1428 17.1428 17.4558 17.4558 18.2664 18.2664 18.3990 18.3990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 1999 PWs) bands (ev): -39.4030 -39.4030 -16.9841 -16.9841 -14.8959 -14.8959 -14.8817 -14.8817 0.9608 0.9608 0.9645 0.9645 1.4128 1.4128 1.4166 1.4166 1.4273 1.4273 8.0716 8.0716 10.6308 10.6308 11.3499 11.3499 12.0803 12.0803 12.7773 12.7773 12.9384 12.9384 13.4841 13.4841 13.6796 13.6796 13.8087 13.8087 13.8943 13.8943 14.0791 14.0791 14.1299 14.1299 15.1576 15.1576 15.8631 15.8631 16.8014 16.8014 16.8761 16.8761 17.7250 17.7250 18.1793 18.1793 19.6714 19.6714 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2004 PWs) bands (ev): -39.4036 -39.4036 -16.9808 -16.9808 -14.8926 -14.8926 -14.8758 -14.8758 0.9583 0.9583 0.9636 0.9636 1.4104 1.4104 1.4147 1.4147 1.4259 1.4259 7.3466 7.3466 10.9174 10.9174 11.8556 11.8556 11.9930 11.9930 12.8450 12.8450 13.0036 13.0036 13.1117 13.1117 13.5400 13.5400 13.7868 13.7868 13.9441 13.9441 14.1271 14.1271 14.2468 14.2468 15.1836 15.1836 15.9897 15.9897 16.6957 16.6957 17.0931 17.0931 18.2367 18.2367 19.5914 19.5914 19.7480 19.7480 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 0.1430 0.1430 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 ( 2015 PWs) bands (ev): -39.4036 -39.4036 -16.9823 -16.9823 -14.8983 -14.8983 -14.8740 -14.8740 0.9623 0.9623 0.9656 0.9656 1.4121 1.4121 1.4178 1.4178 1.4314 1.4314 7.9173 7.9173 9.9955 9.9955 11.8846 11.8846 11.9046 11.9046 12.9696 12.9696 13.0068 13.0068 13.1110 13.1110 13.6245 13.6245 13.6987 13.6987 13.9707 13.9707 14.0558 14.0558 14.1560 14.1560 15.6060 15.6060 15.6527 15.6527 17.2133 17.2133 17.2473 17.2473 17.6290 17.6290 18.9695 18.9695 20.8525 20.8525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 1988 PWs) bands (ev): -39.4031 -39.4031 -16.9822 -16.9822 -14.8956 -14.8956 -14.8765 -14.8765 0.9595 0.9595 0.9649 0.9649 1.4098 1.4098 1.4180 1.4180 1.4274 1.4274 7.6845 7.6845 10.4801 10.4801 11.6973 11.6973 12.2032 12.2032 12.9150 12.9150 12.9898 12.9898 13.1627 13.1627 13.5883 13.5883 13.7776 13.7776 13.9374 13.9374 14.0455 14.0455 14.2888 14.2888 15.4033 15.4033 15.6751 15.6751 16.7066 16.7066 17.1142 17.1142 17.8431 17.8431 19.2359 19.2359 19.7784 19.7784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2017 PWs) bands (ev): -39.4033 -39.4033 -16.9836 -16.9836 -14.8957 -14.8957 -14.8802 -14.8802 0.9539 0.9539 0.9645 0.9645 1.4029 1.4029 1.4190 1.4190 1.4248 1.4248 7.7570 7.7570 10.5563 10.5563 11.6794 11.6794 12.7933 12.7933 12.9346 12.9346 13.0135 13.0135 13.3207 13.3207 13.6076 13.6076 13.7481 13.7481 14.0476 14.0476 14.2053 14.2053 14.4355 14.4355 15.1264 15.1264 15.5488 15.5488 15.8675 15.8675 16.7095 16.7095 17.9557 17.9557 18.4706 18.4706 18.8147 18.8147 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2012 PWs) bands (ev): -39.4029 -39.4029 -16.9853 -16.9853 -14.8995 -14.8995 -14.8812 -14.8812 0.9514 0.9514 0.9642 0.9642 1.3992 1.3992 1.4168 1.4168 1.4280 1.4280 8.0127 8.0127 10.5251 10.5251 11.6267 11.6267 12.9480 12.9480 13.1170 13.1170 13.1515 13.1515 13.1589 13.1589 13.5547 13.5547 13.6206 13.6206 14.3824 14.3824 14.6713 14.6713 14.7991 14.7991 14.8399 14.8399 15.3541 15.3541 15.4463 15.4463 16.2543 16.2543 17.6472 17.6472 17.7099 17.7099 18.4317 18.4317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2010 PWs) bands (ev): -39.4027 -39.4027 -16.9861 -16.9861 -14.8997 -14.8997 -14.8833 -14.8833 0.9543 0.9543 0.9638 0.9638 1.4025 1.4025 1.4167 1.4167 1.4284 1.4284 8.2271 8.2271 10.6561 10.6561 11.3716 11.3716 12.8025 12.8025 13.0428 13.0428 13.1647 13.1647 13.3135 13.3135 13.4145 13.4145 13.5888 13.5888 14.3190 14.3190 14.3825 14.3825 14.4593 14.4593 15.2359 15.2359 15.3083 15.3083 15.6509 15.6509 16.8176 16.8176 17.3336 17.3336 17.4154 17.4154 18.1797 18.1797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 1999 PWs) bands (ev): -39.4027 -39.4027 -16.9853 -16.9853 -14.8977 -14.8977 -14.8833 -14.8833 0.9602 0.9602 0.9638 0.9638 1.4097 1.4097 1.4185 1.4185 1.4270 1.4270 8.3099 8.3099 10.4992 10.4992 11.2041 11.2041 12.4967 12.4967 12.8530 12.8530 12.9672 12.9672 13.4653 13.4653 13.6177 13.6177 13.6859 13.6859 14.0225 14.0225 14.0803 14.0803 14.2553 14.2553 15.3144 15.3144 15.5292 15.5292 16.1607 16.1607 17.1428 17.1428 17.4558 17.4558 18.2664 18.2664 18.3990 18.3990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2002 PWs) bands (ev): -39.4031 -39.4031 -16.9836 -16.9836 -14.8987 -14.8987 -14.8774 -14.8774 0.9627 0.9627 0.9654 0.9654 1.4130 1.4130 1.4183 1.4183 1.4302 1.4302 8.2385 8.2385 9.9073 9.9073 11.6863 11.6863 12.0038 12.0038 12.9450 12.9450 13.0043 13.0043 13.1766 13.1766 13.7190 13.7190 13.7995 13.7995 13.9126 13.9126 13.9840 13.9840 14.1724 14.1724 15.4450 15.4450 15.6774 15.6774 17.0178 17.0178 17.1744 17.1744 17.3706 17.3706 19.2840 19.2840 19.8597 19.8597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 1999 PWs) bands (ev): -39.4041 -39.4041 -16.9776 -16.9776 -14.8853 -14.8853 -14.8739 -14.8739 0.9528 0.9528 0.9606 0.9606 1.4039 1.4039 1.4137 1.4137 1.4190 1.4190 6.7055 6.7055 11.2367 11.2367 12.3384 12.3384 12.3662 12.3662 12.7714 12.7714 12.9323 12.9323 13.2340 13.2340 13.4030 13.4030 13.6892 13.6892 14.1536 14.1536 14.2711 14.2711 14.3729 14.3729 15.0951 15.0951 15.7008 15.7008 16.4805 16.4805 16.9530 16.9530 18.8386 18.8386 19.7703 19.7703 20.1505 20.1505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2005 PWs) bands (ev): -39.4045 -39.4045 -16.9759 -16.9759 -14.8820 -14.8820 -14.8724 -14.8724 0.9529 0.9529 0.9577 0.9577 1.4056 1.4056 1.4093 1.4093 1.4169 1.4169 6.4512 6.4512 11.7492 11.7492 11.8752 11.8752 12.7078 12.7078 12.7670 12.7670 12.9375 12.9375 13.1516 13.1516 13.2216 13.2216 13.5907 13.5907 14.2526 14.2526 14.3644 14.3644 14.3732 14.3732 14.9976 14.9976 15.9203 15.9203 16.6138 16.6138 17.0585 17.0585 18.9338 18.9338 19.9245 19.9245 20.9814 20.9814 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 0.9647 0.9647 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 ( 2012 PWs) bands (ev): -39.4036 -39.4036 -16.9814 -16.9814 -14.8920 -14.8920 -14.8780 -14.8780 0.9554 0.9554 0.9640 0.9640 1.4059 1.4059 1.4176 1.4176 1.4236 1.4236 7.3859 7.3859 10.8240 10.8240 11.9197 11.9197 12.2613 12.2613 12.8205 12.8205 13.1126 13.1126 13.3031 13.3031 13.4069 13.4069 13.8910 13.8910 13.9668 13.9668 14.0955 14.0955 14.3068 14.3068 15.0433 15.0433 16.0385 16.0385 16.1426 16.1426 16.9468 16.9468 18.4618 18.4618 18.9085 18.9085 19.2925 19.2925 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 0.0046 0.0046 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 ( 2008 PWs) bands (ev): -39.4030 -39.4030 -16.9845 -16.9845 -14.8969 -14.8969 -14.8818 -14.8818 0.9604 0.9604 0.9644 0.9644 1.4102 1.4102 1.4195 1.4195 1.4264 1.4264 8.1647 8.1647 10.4296 10.4296 11.3876 11.3876 12.2621 12.2621 12.8292 12.8292 13.1309 13.1309 13.2707 13.2707 13.6146 13.6146 13.8161 13.8161 13.9379 13.9379 14.0375 14.0375 14.2601 14.2601 15.2598 15.2598 15.6295 15.6295 16.6426 16.6426 16.9865 16.9865 17.4315 17.4315 18.4023 18.4023 18.9108 18.9108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 1988 PWs) bands (ev): -39.4031 -39.4031 -16.9822 -16.9822 -14.8956 -14.8956 -14.8765 -14.8765 0.9595 0.9595 0.9649 0.9649 1.4098 1.4098 1.4180 1.4180 1.4274 1.4274 7.6845 7.6845 10.4801 10.4801 11.6973 11.6973 12.2032 12.2032 12.9150 12.9150 12.9898 12.9898 13.1627 13.1627 13.5883 13.5883 13.7776 13.7776 13.9374 13.9374 14.0455 14.0455 14.2888 14.2888 15.4033 15.4033 15.6751 15.6751 16.7066 16.7066 17.1142 17.1142 17.8431 17.8431 19.2359 19.2359 19.7784 19.7784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2004 PWs) bands (ev): -39.4036 -39.4036 -16.9808 -16.9808 -14.8926 -14.8926 -14.8758 -14.8758 0.9583 0.9583 0.9636 0.9636 1.4104 1.4104 1.4147 1.4147 1.4259 1.4259 7.3466 7.3466 10.9174 10.9174 11.8556 11.8556 11.9930 11.9930 12.8450 12.8450 13.0036 13.0036 13.1117 13.1117 13.5400 13.5400 13.7868 13.7868 13.9441 13.9441 14.1271 14.1271 14.2468 14.2468 15.1836 15.1836 15.9897 15.9897 16.6957 16.6957 17.0931 17.0931 18.2367 18.2367 19.5914 19.5914 19.7480 19.7480 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 0.1430 0.1430 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 ( 2012 PWs) bands (ev): -39.4036 -39.4036 -16.9814 -16.9814 -14.8920 -14.8920 -14.8780 -14.8780 0.9554 0.9554 0.9640 0.9640 1.4059 1.4059 1.4176 1.4176 1.4236 1.4236 7.3859 7.3859 10.8240 10.8240 11.9197 11.9197 12.2613 12.2613 12.8205 12.8205 13.1126 13.1126 13.3031 13.3031 13.4069 13.4069 13.8910 13.8910 13.9668 13.9668 14.0955 14.0955 14.3068 14.3068 15.0433 15.0433 16.0385 16.0385 16.1426 16.1426 16.9468 16.9468 18.4618 18.4618 18.9085 18.9085 19.2925 19.2925 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 0.0046 0.0046 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 ( 2017 PWs) bands (ev): -39.4033 -39.4033 -16.9836 -16.9836 -14.8957 -14.8957 -14.8802 -14.8802 0.9539 0.9539 0.9645 0.9645 1.4029 1.4029 1.4190 1.4190 1.4248 1.4248 7.7570 7.7570 10.5563 10.5563 11.6794 11.6794 12.7933 12.7933 12.9346 12.9346 13.0135 13.0135 13.3207 13.3207 13.6076 13.6076 13.7481 13.7481 14.0476 14.0476 14.2053 14.2053 14.4355 14.4355 15.1264 15.1264 15.5488 15.5488 15.8675 15.8675 16.7095 16.7095 17.9557 17.9557 18.4706 18.4706 18.8147 18.8147 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2014 PWs) bands (ev): -39.4029 -39.4029 -16.9856 -16.9856 -14.8979 -14.8979 -14.8838 -14.8838 0.9562 0.9562 0.9640 0.9640 1.4048 1.4048 1.4187 1.4187 1.4265 1.4265 8.1934 8.1934 10.6275 10.6275 11.3569 11.3569 12.7037 12.7037 12.9154 12.9154 13.2042 13.2042 13.2514 13.2514 13.5260 13.5260 13.6577 13.6577 14.0284 14.0284 14.2965 14.2965 14.4272 14.4272 15.1559 15.1559 15.3772 15.3772 16.0842 16.0842 16.8491 16.8491 17.3284 17.3284 17.6909 17.6909 18.3321 18.3321 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 1985 PWs) bands (ev): -39.4024 -39.4024 -16.9859 -16.9859 -14.8967 -14.8967 -14.8861 -14.8861 0.9610 0.9610 0.9626 0.9626 1.4088 1.4088 1.4204 1.4204 1.4255 1.4255 8.3781 8.3781 10.8943 10.8943 10.9345 10.9345 12.4685 12.4685 12.8545 12.8545 13.0996 13.0996 13.4236 13.4236 13.5095 13.5095 13.7222 13.7222 13.9186 13.9186 14.1786 14.1786 14.3196 14.3196 15.2264 15.2264 15.3690 15.3690 16.4318 16.4318 16.9386 16.9386 17.4810 17.4810 17.5902 17.5902 18.0507 18.0507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2008 PWs) bands (ev): -39.4030 -39.4030 -16.9845 -16.9845 -14.8969 -14.8969 -14.8818 -14.8818 0.9604 0.9604 0.9644 0.9644 1.4102 1.4102 1.4195 1.4195 1.4264 1.4264 8.1647 8.1647 10.4296 10.4296 11.3876 11.3876 12.2621 12.2621 12.8292 12.8292 13.1309 13.1309 13.2707 13.2707 13.6146 13.6146 13.8161 13.8161 13.9379 13.9379 14.0375 14.0375 14.2601 14.2601 15.2598 15.2598 15.6295 15.6295 16.6426 16.6426 16.9865 16.9865 17.4315 17.4315 18.4023 18.4023 18.9108 18.9108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2002 PWs) bands (ev): -39.4031 -39.4031 -16.9836 -16.9836 -14.8987 -14.8987 -14.8774 -14.8774 0.9627 0.9627 0.9654 0.9654 1.4130 1.4130 1.4183 1.4183 1.4302 1.4302 8.2385 8.2385 9.9073 9.9073 11.6863 11.6863 12.0038 12.0038 12.9450 12.9450 13.0043 13.0043 13.1766 13.1766 13.7190 13.7190 13.7995 13.7995 13.9126 13.9126 13.9840 13.9840 14.1724 14.1724 15.4450 15.4450 15.6774 15.6774 17.0178 17.0178 17.1744 17.1744 17.3706 17.3706 19.2840 19.2840 19.8597 19.8597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2008 PWs) bands (ev): -39.4030 -39.4030 -16.9845 -16.9845 -14.8969 -14.8969 -14.8818 -14.8818 0.9604 0.9604 0.9644 0.9644 1.4102 1.4102 1.4195 1.4195 1.4264 1.4264 8.1647 8.1647 10.4296 10.4296 11.3876 11.3876 12.2621 12.2621 12.8292 12.8292 13.1309 13.1309 13.2707 13.2707 13.6146 13.6146 13.8161 13.8161 13.9379 13.9379 14.0375 14.0375 14.2601 14.2601 15.2598 15.2598 15.6295 15.6295 16.6426 16.6426 16.9865 16.9865 17.4315 17.4315 18.4023 18.4023 18.9108 18.9108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2014 PWs) bands (ev): -39.4029 -39.4029 -16.9856 -16.9856 -14.8979 -14.8979 -14.8838 -14.8838 0.9562 0.9562 0.9640 0.9640 1.4048 1.4048 1.4187 1.4187 1.4265 1.4265 8.1934 8.1934 10.6275 10.6275 11.3569 11.3569 12.7037 12.7037 12.9154 12.9154 13.2042 13.2042 13.2514 13.2514 13.5260 13.5260 13.6577 13.6577 14.0284 14.0284 14.2965 14.2965 14.4272 14.4272 15.1559 15.1559 15.3772 15.3772 16.0842 16.0842 16.8491 16.8491 17.3284 17.3284 17.6909 17.6909 18.3321 18.3321 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2010 PWs) bands (ev): -39.4027 -39.4027 -16.9861 -16.9861 -14.8997 -14.8997 -14.8833 -14.8833 0.9543 0.9543 0.9638 0.9638 1.4025 1.4025 1.4167 1.4167 1.4284 1.4284 8.2271 8.2271 10.6561 10.6561 11.3716 11.3716 12.8025 12.8025 13.0428 13.0428 13.1647 13.1647 13.3135 13.3135 13.4145 13.4145 13.5888 13.5888 14.3190 14.3190 14.3825 14.3825 14.4593 14.4593 15.2359 15.2359 15.3083 15.3083 15.6509 15.6509 16.8176 16.8176 17.3336 17.3336 17.4154 17.4154 18.1797 18.1797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 1999 PWs) bands (ev): -39.4027 -39.4027 -16.9853 -16.9853 -14.8977 -14.8977 -14.8833 -14.8833 0.9602 0.9602 0.9638 0.9638 1.4097 1.4097 1.4185 1.4185 1.4270 1.4270 8.3099 8.3099 10.4992 10.4992 11.2041 11.2041 12.4967 12.4967 12.8530 12.8530 12.9672 12.9672 13.4653 13.4653 13.6177 13.6177 13.6859 13.6859 14.0225 14.0225 14.0803 14.0803 14.2553 14.2553 15.3144 15.3144 15.5292 15.5292 16.1607 16.1607 17.1428 17.1428 17.4558 17.4558 18.2664 18.2664 18.3990 18.3990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2008 PWs) bands (ev): -39.4030 -39.4030 -16.9845 -16.9845 -14.8969 -14.8969 -14.8818 -14.8818 0.9604 0.9604 0.9644 0.9644 1.4102 1.4102 1.4195 1.4195 1.4264 1.4264 8.1647 8.1647 10.4296 10.4296 11.3876 11.3876 12.2621 12.2621 12.8292 12.8292 13.1309 13.1309 13.2707 13.2707 13.6146 13.6146 13.8161 13.8161 13.9379 13.9379 14.0375 14.0375 14.2601 14.2601 15.2598 15.2598 15.6295 15.6295 16.6426 16.6426 16.9865 16.9865 17.4315 17.4315 18.4023 18.4023 18.9108 18.9108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 1999 PWs) bands (ev): -39.4030 -39.4030 -16.9841 -16.9841 -14.8959 -14.8959 -14.8817 -14.8817 0.9608 0.9608 0.9645 0.9645 1.4128 1.4128 1.4166 1.4166 1.4273 1.4273 8.0716 8.0716 10.6308 10.6308 11.3499 11.3499 12.0803 12.0803 12.7773 12.7773 12.9384 12.9384 13.4841 13.4841 13.6796 13.6796 13.8087 13.8087 13.8943 13.8943 14.0791 14.0791 14.1299 14.1299 15.1576 15.1576 15.8631 15.8631 16.8014 16.8014 16.8761 16.8761 17.7250 17.7250 18.1793 18.1793 19.6714 19.6714 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 1985 PWs) bands (ev): -39.4024 -39.4024 -16.9859 -16.9859 -14.8967 -14.8967 -14.8861 -14.8861 0.9610 0.9610 0.9626 0.9626 1.4088 1.4088 1.4204 1.4204 1.4255 1.4255 8.3781 8.3781 10.8943 10.8943 10.9345 10.9345 12.4685 12.4685 12.8545 12.8545 13.0996 13.0996 13.4236 13.4236 13.5095 13.5095 13.7222 13.7222 13.9186 13.9186 14.1786 14.1786 14.3196 14.3196 15.2264 15.2264 15.3690 15.3690 16.4318 16.4318 16.9386 16.9386 17.4810 17.4810 17.5902 17.5902 18.0507 18.0507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.9653 ev ! total energy = -490.29504001 Ry Harris-Foulkes estimate = -490.29504001 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -108.76453022 Ry hartree contribution = 109.49883034 Ry xc contribution = -145.79877491 Ry ewald contribution = -345.23046736 Ry smearing contrib. (-TS) = -0.00009785 Ry convergence has been achieved in 10 iterations Writing output data file NbGaNi2.save init_run : 1.35s CPU 1.42s WALL ( 1 calls) electrons : 34.20s CPU 35.03s WALL ( 1 calls) Called by init_run: wfcinit : 1.13s CPU 1.16s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 28.46s CPU 29.13s WALL ( 10 calls) sum_band : 5.08s CPU 5.20s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.03s WALL ( 11 calls) newd : 0.64s CPU 0.66s WALL ( 11 calls) mix_rho : 0.01s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 924 calls) cegterg : 27.33s CPU 27.86s WALL ( 440 calls) Called by sum_band: sum_band:bec : 1.86s CPU 1.86s WALL ( 440 calls) addusdens : 0.27s CPU 0.28s WALL ( 10 calls) Called by *egterg: h_psi : 15.33s CPU 15.72s WALL ( 1611 calls) s_psi : 1.54s CPU 1.47s WALL ( 1611 calls) g_psi : 0.01s CPU 0.03s WALL ( 1127 calls) cdiaghg : 9.20s CPU 9.27s WALL ( 1567 calls) cegterg:over : 0.74s CPU 0.79s WALL ( 1127 calls) cegterg:upda : 0.54s CPU 0.51s WALL ( 1127 calls) cegterg:last : 0.20s CPU 0.23s WALL ( 440 calls) cdiaghg:chol : 0.52s CPU 0.53s WALL ( 1567 calls) cdiaghg:inve : 0.30s CPU 0.33s WALL ( 1567 calls) cdiaghg:para : 0.59s CPU 0.57s WALL ( 3134 calls) Called by h_psi: h_psi:vloc : 12.39s CPU 12.70s WALL ( 1611 calls) h_psi:vnl : 2.91s CPU 2.98s WALL ( 1611 calls) add_vuspsi : 1.70s CPU 1.68s WALL ( 1611 calls) General routines calbec : 1.61s CPU 1.71s WALL ( 2051 calls) fft : 0.07s CPU 0.06s WALL ( 325 calls) ffts : 0.00s CPU 0.01s WALL ( 84 calls) fftw : 13.68s CPU 14.02s WALL ( 315352 calls) interpolate : 0.03s CPU 0.02s WALL ( 84 calls) Parallel routines fft_scatter : 7.18s CPU 7.28s WALL ( 315761 calls) PWSCF : 39.61s CPU 42.03s WALL This run was terminated on: 18:47:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=