Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:40:55 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Cu.rel-pbe-dn-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 29 22 7 644 425 72 Max 30 23 8 649 436 74 Sum 1069 823 253 23289 15473 2637 bravais-lattice index = 14 lattice parameter (alat) = 8.0308 a.u. unit-cell volume = 366.2351 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 242.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.030791 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 Sb 5.00 121.76000 Sb( 1.00) Cu 11.00 63.54600 Cu( 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: 23289 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 15473 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 110, 46) NL pseudopotentials 0.11 Mb ( 55, 136) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 648) G-vector shells 0.00 Mb ( 216) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.31 Mb ( 110, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.19 Mb ( 136, 2, 46) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 37.99872, renormalised to 38.00000 Starting wfc are 62 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 25.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.51E-04, avg # of iterations = 3.6 total cpu time spent up to now is 9.1 secs total energy = -387.99395827 Ry Harris-Foulkes estimate = -388.05902266 Ry estimated scf accuracy < 0.08812145 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-04, avg # of iterations = 3.0 total cpu time spent up to now is 12.3 secs total energy = -387.98334238 Ry Harris-Foulkes estimate = -388.11249105 Ry estimated scf accuracy < 0.33942984 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-04, avg # of iterations = 2.1 total cpu time spent up to now is 15.1 secs total energy = -388.03884361 Ry Harris-Foulkes estimate = -388.04126890 Ry estimated scf accuracy < 0.00437344 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18.2 secs total energy = -388.03905693 Ry Harris-Foulkes estimate = -388.04249256 Ry estimated scf accuracy < 0.01169568 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-05, avg # of iterations = 2.1 total cpu time spent up to now is 20.7 secs total energy = -388.04076286 Ry Harris-Foulkes estimate = -388.04077733 Ry estimated scf accuracy < 0.00007141 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-07, avg # of iterations = 3.0 total cpu time spent up to now is 23.6 secs total energy = -388.04078049 Ry Harris-Foulkes estimate = -388.04078208 Ry estimated scf accuracy < 0.00000389 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 2.2 total cpu time spent up to now is 26.2 secs total energy = -388.04078146 Ry Harris-Foulkes estimate = -388.04078164 Ry estimated scf accuracy < 0.00000049 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 1.7 total cpu time spent up to now is 28.4 secs total energy = -388.04078152 Ry Harris-Foulkes estimate = -388.04078152 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-11, avg # of iterations = 3.2 total cpu time spent up to now is 31.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1917 PWs) bands (ev): 0.1423 0.1423 7.9252 7.9252 8.0235 8.0235 8.0235 8.0235 8.5935 8.5935 8.5935 8.5935 9.4421 9.4421 9.4421 9.4421 9.5926 9.5926 10.2578 10.2578 10.2578 10.2578 10.4007 10.4007 10.4007 10.4007 10.4077 10.4077 10.6916 10.6916 10.6916 10.6916 13.2709 13.2709 14.0282 14.0282 14.5779 14.5779 14.5779 14.5779 16.2301 16.2301 16.2874 16.2874 16.2874 16.2874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 1934 PWs) bands (ev): 0.3721 0.3721 7.6029 7.6029 7.9538 7.9538 8.0097 8.0097 8.6962 8.6962 8.7067 8.7067 9.4096 9.4096 9.4136 9.4136 9.5407 9.5407 10.0039 10.0039 10.1191 10.1191 10.1593 10.1593 10.4731 10.4731 10.5320 10.5320 10.6722 10.6722 10.6769 10.6769 12.5091 12.5091 13.9526 13.9526 14.2624 14.2624 14.2713 14.2713 16.2718 16.2718 16.4734 16.4734 16.5231 16.5231 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 1928 PWs) bands (ev): 1.0147 1.0147 6.4885 6.4885 7.9481 7.9481 8.0066 8.0066 8.9115 8.9115 8.9383 8.9383 9.1712 9.1712 9.3345 9.3345 9.4188 9.4188 9.7390 9.7390 9.9138 9.9138 9.9159 9.9159 10.4848 10.4848 10.5709 10.5709 10.6455 10.6455 10.6848 10.6848 11.5516 11.5516 13.7234 13.7234 13.8290 13.8290 13.9250 13.9250 15.8420 15.8420 15.9557 15.9557 16.9685 16.9685 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 0.9730 0.9730 0.0152 0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 1931 PWs) bands (ev): 1.8040 1.8040 5.2256 5.2256 7.9671 7.9671 8.0219 8.0219 9.0139 9.0139 9.1058 9.1058 9.1503 9.1503 9.2488 9.2488 9.3903 9.3903 9.5794 9.5794 9.7641 9.7641 9.8028 9.8028 10.4557 10.4557 10.5511 10.5511 10.6190 10.6190 10.7074 10.7074 10.9282 10.9282 13.6501 13.6501 13.6788 13.6788 13.8416 13.8416 15.2608 15.2608 15.3050 15.3050 16.9051 16.9051 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 0.9999 0.9999 0.9990 0.9990 0.0061 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 1934 PWs) bands (ev): 0.3721 0.3721 7.6029 7.6029 7.9538 7.9538 8.0097 8.0097 8.6962 8.6962 8.7067 8.7067 9.4096 9.4096 9.4136 9.4136 9.5407 9.5407 10.0039 10.0039 10.1191 10.1191 10.1593 10.1593 10.4731 10.4731 10.5320 10.5320 10.6722 10.6722 10.6769 10.6769 12.5091 12.5091 13.9526 13.9526 14.2624 14.2624 14.2713 14.2713 16.2718 16.2718 16.4734 16.4734 16.5231 16.5231 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 1944 PWs) bands (ev): 0.4481 0.4481 7.4320 7.4320 8.0397 8.0397 8.1106 8.1106 8.6767 8.6767 8.7143 8.7143 9.2993 9.2993 9.4632 9.4632 9.5718 9.5718 10.0385 10.0385 10.0499 10.0499 10.1527 10.1527 10.3942 10.3942 10.5471 10.5471 10.6359 10.6359 10.6911 10.6911 12.5483 12.5483 13.2971 13.2971 13.4805 13.4805 15.1381 15.1381 15.2949 15.2949 16.9475 16.9475 17.1758 17.1758 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 1937 PWs) bands (ev): 0.9530 0.9530 6.7812 6.7812 7.9529 7.9529 8.1347 8.1347 8.8239 8.8239 8.8568 8.8568 9.0687 9.0687 9.4219 9.4219 9.5224 9.5224 9.7517 9.7517 9.8817 9.8817 9.9946 9.9946 10.4233 10.4233 10.5550 10.5550 10.6239 10.6239 10.6742 10.6742 11.8221 11.8221 12.6422 12.6422 12.8180 12.8180 14.5979 14.5979 15.9095 15.9095 16.4764 16.4764 17.3421 17.3421 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 1933 PWs) bands (ev): 1.7226 1.7226 5.7153 5.7153 7.6999 7.6999 8.1206 8.1206 8.8420 8.8420 9.0271 9.0271 9.1180 9.1180 9.3203 9.3203 9.4815 9.4815 9.5685 9.5685 9.7243 9.7243 9.9216 9.9216 10.4440 10.4440 10.5547 10.5547 10.6014 10.6014 10.6619 10.6619 11.0492 11.0492 12.2657 12.2657 12.6108 12.6108 14.2160 14.2160 16.1138 16.1138 16.8887 16.8887 17.8815 17.8815 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 1927 PWs) bands (ev): 2.0792 2.0792 5.2336 5.2336 7.6196 7.6196 8.0486 8.0486 8.8157 8.8157 9.1231 9.1231 9.1760 9.1760 9.3160 9.3160 9.4687 9.4687 9.5356 9.5356 9.7159 9.7159 9.8206 9.8206 10.4597 10.4597 10.5414 10.5414 10.5680 10.5680 10.6937 10.6937 10.8392 10.8392 12.1002 12.1002 12.8410 12.8410 14.1271 14.1271 16.0034 16.0034 16.4705 16.4705 18.6158 18.6158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 1935 PWs) bands (ev): 1.4577 1.4577 6.1097 6.1097 7.7431 7.7431 7.9627 7.9627 8.8164 8.8164 9.0876 9.0876 9.1348 9.1348 9.2400 9.2400 9.4933 9.4933 9.5995 9.5995 9.8088 9.8088 9.8804 9.8804 10.4372 10.4372 10.5641 10.5641 10.6087 10.6087 10.7188 10.7188 11.2871 11.2871 12.1337 12.1337 13.4339 13.4339 14.3367 14.3367 16.0528 16.0528 16.4710 16.4710 17.8860 17.8860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 1929 PWs) bands (ev): 0.7406 0.7406 7.0857 7.0857 7.9125 7.9125 8.0364 8.0364 8.7372 8.7372 8.8828 8.8828 9.2403 9.2403 9.3379 9.3379 9.5209 9.5209 9.8324 9.8324 9.9433 9.9433 10.0030 10.0030 10.4196 10.4196 10.6041 10.6041 10.6575 10.6575 10.6707 10.6707 12.1027 12.1027 12.5768 12.5768 14.0901 14.0901 14.7544 14.7544 16.1466 16.1466 16.4585 16.4585 17.0435 17.0435 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 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 ( 1928 PWs) bands (ev): 1.0147 1.0147 6.4885 6.4885 7.9481 7.9481 8.0066 8.0066 8.9115 8.9115 8.9383 8.9383 9.1712 9.1712 9.3345 9.3345 9.4188 9.4188 9.7390 9.7390 9.9138 9.9138 9.9159 9.9159 10.4848 10.4848 10.5709 10.5709 10.6455 10.6455 10.6848 10.6848 11.5516 11.5516 13.7234 13.7234 13.8290 13.8290 13.9250 13.9250 15.8420 15.8420 15.9557 15.9557 16.9685 16.9685 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 0.9730 0.9730 0.0152 0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 1937 PWs) bands (ev): 0.9530 0.9530 6.7812 6.7812 7.9529 7.9529 8.1347 8.1347 8.8239 8.8239 8.8568 8.8568 9.0687 9.0687 9.4219 9.4219 9.5224 9.5224 9.7517 9.7517 9.8817 9.8817 9.9946 9.9946 10.4233 10.4233 10.5550 10.5550 10.6239 10.6239 10.6742 10.6742 11.8221 11.8221 12.6422 12.6422 12.8180 12.8180 14.5979 14.5979 15.9095 15.9095 16.4764 16.4764 17.3421 17.3421 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 1948 PWs) bands (ev): 1.2951 1.2951 6.4682 6.4682 8.2504 8.2504 8.3604 8.3604 8.6864 8.6864 8.7695 8.7695 8.8912 8.8912 9.5252 9.5252 9.6120 9.6120 9.6655 9.6655 9.7462 9.7462 9.9955 9.9955 10.3829 10.3829 10.4376 10.4376 10.5651 10.5651 10.6770 10.6770 11.4808 11.4808 11.9307 11.9307 12.0169 12.0169 13.7517 13.7517 14.6223 14.6223 18.5996 18.5996 18.9610 18.9610 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 0.8180 0.8180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 1932 PWs) bands (ev): 1.9222 1.9222 5.9865 5.9865 7.7164 7.7164 8.3728 8.3728 8.5153 8.5153 8.9359 8.9359 9.0241 9.0241 9.3968 9.3968 9.4831 9.4831 9.6113 9.6113 9.7004 9.7004 10.0223 10.0223 10.3749 10.3749 10.4540 10.4540 10.5514 10.5514 10.6485 10.6485 11.0849 11.0849 11.1624 11.1624 11.5420 11.5420 13.7654 13.7654 15.2829 15.2829 18.6533 18.6533 19.1681 19.1681 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 0.6226 0.6226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 1924 PWs) bands (ev): 2.3888 2.3888 5.7724 5.7724 6.8409 6.8409 8.2560 8.2560 8.4445 8.4445 9.0862 9.0862 9.2284 9.2284 9.3617 9.3617 9.4575 9.4575 9.5749 9.5749 9.6905 9.6905 9.8854 9.8854 10.4080 10.4080 10.4850 10.4850 10.5812 10.5812 10.7018 10.7018 10.7841 10.7841 11.0631 11.0631 11.5893 11.5893 13.8369 13.8369 17.3587 17.3587 18.3031 18.3031 18.7227 18.7227 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 0.0085 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 1927 PWs) bands (ev): 2.0963 2.0963 6.0018 6.0018 6.8307 6.8307 8.0707 8.0707 8.6097 8.6097 9.1281 9.1281 9.2804 9.2804 9.3301 9.3301 9.4144 9.4144 9.5724 9.5724 9.7384 9.7384 9.7974 9.7974 10.4648 10.4648 10.5021 10.5021 10.5624 10.5624 10.7671 10.7671 11.0271 11.0271 11.1847 11.1847 12.3246 12.3246 14.0043 14.0043 17.6935 17.6935 18.0938 18.0938 18.3008 18.3008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 1935 PWs) bands (ev): 1.4577 1.4577 6.1097 6.1097 7.7431 7.7431 7.9627 7.9627 8.8164 8.8164 9.0876 9.0876 9.1348 9.1348 9.2400 9.2400 9.4933 9.4933 9.5995 9.5995 9.8088 9.8088 9.8804 9.8804 10.4372 10.4372 10.5641 10.5641 10.6087 10.6087 10.7188 10.7188 11.2871 11.2871 12.1337 12.1337 13.4339 13.4339 14.3367 14.3367 16.0528 16.0528 16.4710 16.4710 17.8860 17.8860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 1931 PWs) bands (ev): 1.8040 1.8040 5.2256 5.2256 7.9671 7.9671 8.0219 8.0219 9.0139 9.0139 9.1058 9.1058 9.1503 9.1503 9.2488 9.2488 9.3903 9.3903 9.5794 9.5794 9.7641 9.7641 9.8028 9.8028 10.4557 10.4557 10.5511 10.5511 10.6190 10.6190 10.7074 10.7074 10.9282 10.9282 13.6501 13.6501 13.6788 13.6788 13.8416 13.8416 15.2608 15.2608 15.3050 15.3050 16.9051 16.9051 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 0.9999 0.9999 0.9990 0.9990 0.0061 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 1933 PWs) bands (ev): 1.7226 1.7226 5.7153 5.7153 7.6999 7.6999 8.1206 8.1206 8.8420 8.8420 9.0271 9.0271 9.1180 9.1180 9.3203 9.3203 9.4815 9.4815 9.5685 9.5685 9.7243 9.7243 9.9216 9.9216 10.4440 10.4440 10.5547 10.5547 10.6014 10.6014 10.6619 10.6619 11.0492 11.0492 12.2657 12.2657 12.6108 12.6108 14.2160 14.2160 16.1138 16.1138 16.8887 16.8887 17.8815 17.8815 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 1932 PWs) bands (ev): 1.9222 1.9222 5.9865 5.9865 7.7164 7.7164 8.3728 8.3728 8.5153 8.5153 8.9359 8.9359 9.0241 9.0241 9.3968 9.3968 9.4831 9.4831 9.6113 9.6113 9.7004 9.7004 10.0223 10.0223 10.3749 10.3749 10.4540 10.4540 10.5514 10.5514 10.6485 10.6485 11.0849 11.0849 11.1624 11.1624 11.5420 11.5420 13.7654 13.7654 15.2829 15.2829 18.6533 18.6533 19.1681 19.1681 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 0.6226 0.6226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 1928 PWs) bands (ev): 2.3104 2.3104 5.6574 5.6574 8.1322 8.1322 8.3364 8.3364 8.5050 8.5050 8.7081 8.7081 9.1105 9.1105 9.3096 9.3096 9.3158 9.3158 9.7456 9.7456 9.8453 9.8453 10.0595 10.0595 10.2398 10.2398 10.3757 10.3757 10.4939 10.4939 10.6363 10.6363 10.7115 10.7115 10.9706 10.9706 10.9885 10.9885 13.2883 13.2883 14.3761 14.3761 20.8863 20.8863 21.3210 21.3210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 1928 PWs) bands (ev): 2.5400 2.5400 5.6585 5.6585 7.3623 7.3623 8.1589 8.1589 8.5274 8.5274 9.0513 9.0513 9.1115 9.1115 9.2901 9.2901 9.3233 9.3233 9.7028 9.7028 9.7864 9.7864 10.0002 10.0002 10.2919 10.2919 10.4775 10.4775 10.5991 10.5991 10.6562 10.6562 10.6646 10.6646 10.8194 10.8194 10.8378 10.8378 13.5915 13.5915 15.0953 15.0953 20.6914 20.6914 21.1141 21.1141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 1924 PWs) bands (ev): 2.3888 2.3888 5.7724 5.7724 6.8409 6.8409 8.2560 8.2560 8.4445 8.4445 9.0862 9.0862 9.2284 9.2284 9.3617 9.3617 9.4575 9.4575 9.5749 9.5749 9.6905 9.6905 9.8854 9.8854 10.4080 10.4080 10.4850 10.4850 10.5812 10.5812 10.7018 10.7018 10.7841 10.7841 11.0631 11.0631 11.5893 11.5893 13.8369 13.8369 17.3587 17.3587 18.3031 18.3031 18.7227 18.7227 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 0.0085 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 1927 PWs) bands (ev): 2.0792 2.0792 5.2336 5.2336 7.6196 7.6196 8.0486 8.0486 8.8157 8.8157 9.1231 9.1231 9.1760 9.1760 9.3160 9.3160 9.4687 9.4687 9.5356 9.5356 9.7159 9.7159 9.8206 9.8206 10.4597 10.4597 10.5414 10.5414 10.5680 10.5680 10.6937 10.6937 10.8392 10.8392 12.1002 12.1002 12.8410 12.8410 14.1271 14.1271 16.0034 16.0034 16.4705 16.4705 18.6158 18.6158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 1937 PWs) bands (ev): 0.9530 0.9530 6.7812 6.7812 7.9529 7.9529 8.1347 8.1347 8.8239 8.8239 8.8568 8.8568 9.0687 9.0687 9.4219 9.4219 9.5224 9.5224 9.7517 9.7517 9.8817 9.8817 9.9946 9.9946 10.4233 10.4233 10.5550 10.5550 10.6239 10.6239 10.6742 10.6742 11.8221 11.8221 12.6422 12.6422 12.8180 12.8180 14.5979 14.5979 15.9095 15.9095 16.4764 16.4764 17.3421 17.3421 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 1929 PWs) bands (ev): 0.7406 0.7406 7.0857 7.0857 7.9125 7.9125 8.0364 8.0364 8.7372 8.7372 8.8828 8.8828 9.2403 9.2403 9.3379 9.3379 9.5209 9.5209 9.8324 9.8324 9.9433 9.9433 10.0030 10.0030 10.4196 10.4196 10.6041 10.6041 10.6575 10.6575 10.6707 10.6707 12.1027 12.1027 12.5768 12.5768 14.0901 14.0901 14.7544 14.7544 16.1466 16.1466 16.4585 16.4585 17.0435 17.0435 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 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 ( 1931 PWs) bands (ev): 1.5317 1.5317 6.2941 6.2941 7.7095 7.7095 8.0362 8.0362 8.7495 8.7495 9.0125 9.0125 9.0433 9.0433 9.3244 9.3244 9.5545 9.5545 9.5874 9.5874 9.7468 9.7468 9.9497 9.9497 10.4182 10.4182 10.5024 10.5024 10.6354 10.6354 10.6692 10.6692 11.4760 11.4760 11.6282 11.6282 12.0487 12.0487 15.0112 15.0112 15.8893 15.8893 16.2773 16.2773 18.9486 18.9486 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 1926 PWs) bands (ev): 2.1896 2.1896 5.7461 5.7461 7.1436 7.1436 8.0260 8.0260 8.6288 8.6288 9.1260 9.1260 9.1741 9.1741 9.3230 9.3230 9.4790 9.4790 9.5730 9.5730 9.6845 9.6845 9.8834 9.8834 10.4469 10.4469 10.5062 10.5062 10.5791 10.5791 10.6750 10.6750 10.8849 10.8849 11.3973 11.3973 11.5884 11.5884 15.2061 15.2061 15.7878 15.7878 17.7000 17.7000 19.0251 19.0251 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 1933 PWs) bands (ev): 1.7226 1.7226 5.7153 5.7153 7.6999 7.6999 8.1206 8.1206 8.8420 8.8420 9.0271 9.0271 9.1180 9.1180 9.3203 9.3203 9.4815 9.4815 9.5685 9.5685 9.7243 9.7243 9.9216 9.9216 10.4440 10.4440 10.5547 10.5547 10.6014 10.6014 10.6619 10.6619 11.0492 11.0492 12.2657 12.2657 12.6108 12.6108 14.2160 14.2160 16.1138 16.1138 16.8887 16.8887 17.8815 17.8815 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 1935 PWs) bands (ev): 1.4577 1.4577 6.1097 6.1097 7.7431 7.7431 7.9627 7.9627 8.8164 8.8164 9.0876 9.0876 9.1348 9.1348 9.2400 9.2400 9.4933 9.4933 9.5995 9.5995 9.8088 9.8088 9.8804 9.8804 10.4372 10.4372 10.5641 10.5641 10.6087 10.6087 10.7188 10.7188 11.2871 11.2871 12.1337 12.1337 13.4339 13.4339 14.3367 14.3367 16.0528 16.0528 16.4710 16.4710 17.8860 17.8860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 1931 PWs) bands (ev): 1.5317 1.5317 6.2941 6.2941 7.7095 7.7095 8.0362 8.0362 8.7495 8.7495 9.0125 9.0125 9.0433 9.0433 9.3244 9.3244 9.5545 9.5545 9.5874 9.5874 9.7468 9.7468 9.9497 9.9497 10.4182 10.4182 10.5024 10.5024 10.6354 10.6354 10.6692 10.6692 11.4760 11.4760 11.6282 11.6282 12.0487 12.0487 15.0112 15.0112 15.8893 15.8893 16.2773 16.2773 18.9486 18.9486 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 1932 PWs) bands (ev): 1.9222 1.9222 5.9865 5.9865 7.7164 7.7164 8.3728 8.3728 8.5153 8.5153 8.9359 8.9359 9.0241 9.0241 9.3968 9.3968 9.4831 9.4831 9.6113 9.6113 9.7004 9.7004 10.0223 10.0223 10.3749 10.3749 10.4540 10.4540 10.5514 10.5514 10.6485 10.6485 11.0849 11.0849 11.1624 11.1624 11.5420 11.5420 13.7654 13.7654 15.2829 15.2829 18.6533 18.6533 19.1681 19.1681 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 0.6226 0.6226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 1931 PWs) bands (ev): 2.4056 2.4056 5.8531 5.8531 7.3450 7.3450 7.7731 7.7731 8.6217 8.6217 9.0950 9.0950 9.1057 9.1057 9.3163 9.3163 9.4127 9.4127 9.5894 9.5894 9.7592 9.7592 9.9687 9.9687 10.3758 10.3758 10.5043 10.5043 10.5705 10.5705 10.6196 10.6196 10.7842 10.7842 10.8971 10.8971 10.9756 10.9756 14.4872 14.4872 15.5077 15.5077 18.2180 18.2180 20.7191 20.7191 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 1921 PWs) bands (ev): 2.5365 2.5365 6.2417 6.2417 6.4332 6.4332 7.7541 7.7541 8.5800 8.5800 9.1253 9.1253 9.2059 9.2059 9.3561 9.3561 9.4264 9.4264 9.5665 9.5665 9.7405 9.7405 9.8732 9.8732 10.4459 10.4459 10.4995 10.4995 10.5654 10.5654 10.6809 10.6809 10.7544 10.7544 10.9101 10.9101 10.9679 10.9679 15.0811 15.0811 17.2994 17.2994 17.5467 17.5467 18.2378 18.2378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 1926 PWs) bands (ev): 2.1896 2.1896 5.7461 5.7461 7.1436 7.1436 8.0260 8.0260 8.6288 8.6288 9.1260 9.1260 9.1741 9.1741 9.3230 9.3230 9.4790 9.4790 9.5730 9.5730 9.6845 9.6845 9.8834 9.8834 10.4469 10.4469 10.5062 10.5062 10.5791 10.5791 10.6750 10.6750 10.8849 10.8849 11.3973 11.3973 11.5884 11.5884 15.2060 15.2060 15.7878 15.7878 17.7000 17.7000 19.0251 19.0251 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 1927 PWs) bands (ev): 2.0792 2.0792 5.2336 5.2336 7.6196 7.6196 8.0486 8.0486 8.8157 8.8157 9.1231 9.1231 9.1760 9.1760 9.3160 9.3160 9.4687 9.4687 9.5356 9.5356 9.7159 9.7159 9.8206 9.8206 10.4597 10.4597 10.5414 10.5414 10.5680 10.5680 10.6937 10.6937 10.8392 10.8392 12.1002 12.1002 12.8410 12.8410 14.1271 14.1271 16.0034 16.0034 16.4705 16.4705 18.6158 18.6158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 1926 PWs) bands (ev): 2.1896 2.1896 5.7461 5.7461 7.1436 7.1436 8.0260 8.0260 8.6288 8.6288 9.1260 9.1260 9.1741 9.1741 9.3230 9.3230 9.4790 9.4790 9.5730 9.5730 9.6845 9.6845 9.8834 9.8834 10.4469 10.4469 10.5062 10.5062 10.5791 10.5791 10.6750 10.6750 10.8849 10.8849 11.3973 11.3973 11.5884 11.5884 15.2061 15.2061 15.7878 15.7878 17.7000 17.7000 19.0251 19.0251 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 1931 PWs) bands (ev): 2.4056 2.4056 5.8531 5.8531 7.3450 7.3450 7.7731 7.7731 8.6217 8.6217 9.0950 9.0950 9.1057 9.1057 9.3163 9.3163 9.4127 9.4127 9.5894 9.5894 9.7592 9.7592 9.9687 9.9687 10.3758 10.3758 10.5043 10.5043 10.5705 10.5705 10.6196 10.6196 10.7842 10.7842 10.8971 10.8971 10.9756 10.9756 14.4872 14.4872 15.5077 15.5077 18.2180 18.2180 20.7191 20.7191 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 1928 PWs) bands (ev): 2.5400 2.5400 5.6585 5.6585 7.3623 7.3623 8.1589 8.1589 8.5274 8.5274 9.0513 9.0513 9.1115 9.1115 9.2901 9.2901 9.3233 9.3233 9.7028 9.7028 9.7864 9.7864 10.0002 10.0002 10.2919 10.2919 10.4775 10.4775 10.5991 10.5991 10.6562 10.6562 10.6646 10.6646 10.8194 10.8194 10.8378 10.8378 13.5915 13.5915 15.0953 15.0953 20.6914 20.6914 21.1141 21.1141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 1924 PWs) bands (ev): 2.3888 2.3888 5.7724 5.7724 6.8409 6.8409 8.2560 8.2560 8.4445 8.4445 9.0862 9.0862 9.2284 9.2284 9.3617 9.3617 9.4575 9.4575 9.5749 9.5749 9.6905 9.6905 9.8854 9.8854 10.4080 10.4080 10.4850 10.4850 10.5812 10.5812 10.7018 10.7018 10.7841 10.7841 11.0631 11.0631 11.5893 11.5893 13.8369 13.8369 17.3587 17.3587 18.3031 18.3031 18.7227 18.7227 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 0.0085 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 1926 PWs) bands (ev): 2.1896 2.1896 5.7461 5.7461 7.1436 7.1436 8.0260 8.0260 8.6288 8.6288 9.1260 9.1260 9.1741 9.1741 9.3230 9.3230 9.4790 9.4790 9.5730 9.5730 9.6845 9.6845 9.8834 9.8834 10.4469 10.4469 10.5062 10.5062 10.5791 10.5791 10.6750 10.6750 10.8849 10.8849 11.3973 11.3973 11.5884 11.5884 15.2060 15.2060 15.7878 15.7878 17.7000 17.7000 19.0251 19.0251 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 1927 PWs) bands (ev): 2.0963 2.0963 6.0018 6.0018 6.8307 6.8307 8.0707 8.0707 8.6097 8.6097 9.1281 9.1281 9.2804 9.2804 9.3301 9.3301 9.4144 9.4144 9.5724 9.5724 9.7384 9.7384 9.7974 9.7974 10.4648 10.4648 10.5021 10.5021 10.5624 10.5624 10.7671 10.7671 11.0271 11.0271 11.1847 11.1847 12.3246 12.3246 14.0043 14.0043 17.6935 17.6935 18.0938 18.0938 18.3008 18.3008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 1921 PWs) bands (ev): 2.5365 2.5365 6.2417 6.2417 6.4332 6.4332 7.7541 7.7541 8.5800 8.5800 9.1253 9.1253 9.2059 9.2059 9.3561 9.3561 9.4264 9.4264 9.5665 9.5665 9.7405 9.7405 9.8732 9.8732 10.4459 10.4459 10.4995 10.4995 10.5654 10.5654 10.6809 10.6809 10.7544 10.7544 10.9101 10.9101 10.9679 10.9679 15.0811 15.0811 17.2994 17.2994 17.5468 17.5468 18.2378 18.2378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.7722 ev ! total energy = -388.04078152 Ry Harris-Foulkes estimate = -388.04078153 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -111.20247957 Ry hartree contribution = 109.77039069 Ry xc contribution = -146.49105252 Ry ewald contribution = -240.11751229 Ry smearing contrib. (-TS) = -0.00012784 Ry convergence has been achieved in 9 iterations Writing output data file Cu3Sb.save init_run : 1.29s CPU 1.35s WALL ( 1 calls) electrons : 27.65s CPU 28.53s WALL ( 1 calls) Called by init_run: wfcinit : 0.84s CPU 0.88s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 22.77s CPU 23.54s WALL ( 10 calls) sum_band : 4.39s CPU 4.43s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.02s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.02s WALL ( 10 calls) newd : 0.50s CPU 0.50s WALL ( 10 calls) mix_rho : 0.01s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 924 calls) cegterg : 21.82s CPU 22.31s WALL ( 440 calls) Called by sum_band: sum_band:bec : 1.78s CPU 1.79s WALL ( 440 calls) addusdens : 0.16s CPU 0.17s WALL ( 10 calls) Called by *egterg: h_psi : 12.58s CPU 12.96s WALL ( 1672 calls) s_psi : 1.20s CPU 1.19s WALL ( 1672 calls) g_psi : 0.02s CPU 0.02s WALL ( 1188 calls) cdiaghg : 7.07s CPU 7.15s WALL ( 1584 calls) cegterg:over : 0.63s CPU 0.59s WALL ( 1188 calls) cegterg:upda : 0.34s CPU 0.39s WALL ( 1188 calls) cegterg:last : 0.18s CPU 0.18s WALL ( 440 calls) cdiaghg:chol : 0.42s CPU 0.39s WALL ( 1584 calls) cdiaghg:inve : 0.22s CPU 0.24s WALL ( 1584 calls) cdiaghg:para : 0.33s CPU 0.39s WALL ( 3168 calls) Called by h_psi: h_psi:vloc : 10.18s CPU 10.46s WALL ( 1672 calls) h_psi:vnl : 2.38s CPU 2.47s WALL ( 1672 calls) add_vuspsi : 1.31s CPU 1.38s WALL ( 1672 calls) General routines calbec : 1.42s CPU 1.44s WALL ( 2112 calls) fft : 0.06s CPU 0.05s WALL ( 304 calls) ffts : 0.00s CPU 0.01s WALL ( 80 calls) fftw : 11.28s CPU 11.64s WALL ( 265072 calls) interpolate : 0.01s CPU 0.02s WALL ( 80 calls) Parallel routines fft_scatter : 5.79s CPU 6.09s WALL ( 265456 calls) PWSCF : 31.90s CPU 34.71s WALL This run was terminated on: 17:41:30 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=