Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:18:34 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 60 22 7 1831 421 72 Max 61 23 8 1833 433 74 Sum 2161 817 253 65955 15353 2637 bravais-lattice index = 14 lattice parameter (alat) = 8.4891 a.u. unit-cell volume = 432.5866 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 433.0000 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)= 8.489120 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 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 In 13.00 114.81800 In( 1.00) Pt 10.00 195.08400 Pt( 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: 65955 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 15353 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 106, 44) NL pseudopotentials 0.08 Mb ( 53, 102) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1832) G-vector shells 0.00 Mb ( 469) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.28 Mb ( 106, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.14 Mb ( 102, 2, 44) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 35.99396, renormalised to 36.00000 Starting wfc are 54 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 41.3 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.36E-04, avg # of iterations = 4.5 total cpu time spent up to now is 9.4 secs total energy = -345.58793503 Ry Harris-Foulkes estimate = -345.62260554 Ry estimated scf accuracy < 0.07261755 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-04, avg # of iterations = 2.5 total cpu time spent up to now is 12.1 secs total energy = -345.58876915 Ry Harris-Foulkes estimate = -345.61184383 Ry estimated scf accuracy < 0.03845778 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 2.6 total cpu time spent up to now is 14.5 secs total energy = -345.59921904 Ry Harris-Foulkes estimate = -345.60647671 Ry estimated scf accuracy < 0.01765894 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-05, avg # of iterations = 2.0 total cpu time spent up to now is 16.7 secs total energy = -345.60271443 Ry Harris-Foulkes estimate = -345.60287934 Ry estimated scf accuracy < 0.00032725 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.09E-07, avg # of iterations = 4.9 total cpu time spent up to now is 20.4 secs total energy = -345.60282941 Ry Harris-Foulkes estimate = -345.60282972 Ry estimated scf accuracy < 0.00000583 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 3.7 total cpu time spent up to now is 23.2 secs total energy = -345.60283201 Ry Harris-Foulkes estimate = -345.60283209 Ry estimated scf accuracy < 0.00000031 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-10, avg # of iterations = 3.1 total cpu time spent up to now is 26.2 secs total energy = -345.60283209 Ry Harris-Foulkes estimate = -345.60283210 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-11, avg # of iterations = 2.9 total cpu time spent up to now is 28.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1917 PWs) bands (ev): -2.5431 -2.5431 -2.5431 -2.5431 -2.4326 -2.4326 -2.4326 -2.4326 -1.7732 -1.7732 -1.6566 -1.6566 -1.6566 -1.6566 -1.4049 -1.4049 -1.3216 -1.3216 -1.3216 -1.3216 2.5048 2.5048 7.8808 7.8808 7.8808 7.8808 8.4477 8.4477 9.7211 9.7211 9.7211 9.7211 13.6351 13.6351 16.1770 16.1770 16.9778 16.9778 17.0226 17.0226 17.0226 17.0226 17.7611 17.7611 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 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 ( 1922 PWs) bands (ev): -2.5246 -2.5246 -2.5207 -2.5207 -2.4350 -2.4350 -2.4265 -2.4265 -1.7591 -1.7591 -1.6530 -1.6530 -1.6529 -1.6529 -1.4174 -1.4174 -1.3562 -1.3562 -1.3521 -1.3521 2.7649 2.7649 7.7082 7.7082 7.9409 7.9409 8.4680 8.4680 9.6067 9.6067 9.7227 9.7227 13.3498 13.3498 14.7769 14.7769 15.6278 15.6278 16.1249 16.1249 17.5592 17.5592 17.8920 17.8920 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 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 ( 1910 PWs) bands (ev): -2.4799 -2.4799 -2.4719 -2.4719 -2.4308 -2.4308 -2.4142 -2.4142 -1.7136 -1.7136 -1.6437 -1.6437 -1.6377 -1.6377 -1.4668 -1.4668 -1.4384 -1.4384 -1.4293 -1.4293 3.5143 3.5143 7.1537 7.1537 8.0502 8.0502 8.6953 8.6953 9.3614 9.3614 9.7865 9.7865 11.2572 11.2572 14.4321 14.4321 15.0936 15.0936 15.1409 15.1409 16.9193 16.9193 17.6507 17.6508 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 k = 0.0000 0.0000 0.5249 ( 1925 PWs) bands (ev): -2.4510 -2.4510 -2.4361 -2.4361 -2.4100 -2.4100 -2.3999 -2.3999 -1.6487 -1.6487 -1.6097 -1.6097 -1.6010 -1.6010 -1.5584 -1.5584 -1.5190 -1.5190 -1.5174 -1.5174 4.5419 4.5419 6.4088 6.4088 8.1047 8.1047 8.8477 8.8477 9.0415 9.0415 9.9184 9.9184 10.0159 10.0159 13.6732 13.6732 14.4194 14.4194 15.6719 15.6719 16.2343 16.2343 17.3374 17.3375 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 k = 0.0000 0.1650-0.0583 ( 1922 PWs) bands (ev): -2.5246 -2.5246 -2.5207 -2.5207 -2.4350 -2.4350 -2.4265 -2.4265 -1.7591 -1.7591 -1.6530 -1.6530 -1.6529 -1.6529 -1.4174 -1.4174 -1.3562 -1.3562 -1.3521 -1.3521 2.7649 2.7649 7.7082 7.7082 7.9409 7.9409 8.4680 8.4680 9.6067 9.6067 9.7227 9.7227 13.3498 13.3498 14.7769 14.7769 15.6278 15.6278 16.1249 16.1249 17.5592 17.5592 17.8920 17.8920 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 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 ( 1920 PWs) bands (ev): -2.5363 -2.5363 -2.4992 -2.4992 -2.4367 -2.4367 -2.4269 -2.4269 -1.7560 -1.7560 -1.6553 -1.6553 -1.6462 -1.6462 -1.4191 -1.4191 -1.4001 -1.4001 -1.3241 -1.3241 2.8541 2.8541 7.6950 7.6950 7.9601 7.9601 8.4585 8.4585 9.5958 9.5958 9.6874 9.6874 13.8008 13.8008 14.2679 14.2679 14.9054 14.9054 15.1519 15.1519 17.3168 17.3168 17.8879 17.8879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 1923 PWs) bands (ev): -2.5134 -2.5134 -2.4552 -2.4552 -2.4386 -2.4386 -2.4208 -2.4208 -1.7243 -1.7243 -1.6537 -1.6537 -1.6274 -1.6274 -1.4866 -1.4866 -1.4430 -1.4430 -1.3574 -1.3574 3.4523 3.4523 7.3280 7.3280 8.0589 8.0589 8.6378 8.6378 9.3937 9.3937 9.7188 9.7188 11.9265 11.9265 13.5795 13.5795 13.9166 13.9166 15.0945 15.0945 17.4120 17.4120 18.2328 18.2328 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 k = 0.0000 0.1650 0.4666 ( 1925 PWs) bands (ev): -2.4758 -2.4758 -2.4388 -2.4388 -2.4171 -2.4171 -2.4066 -2.4066 -1.6720 -1.6720 -1.6408 -1.6408 -1.5925 -1.5925 -1.5668 -1.5668 -1.4996 -1.4996 -1.4361 -1.4361 4.4515 4.4515 6.7305 6.7305 8.1126 8.1126 8.8707 8.8707 9.1173 9.1173 9.8178 9.8178 10.1404 10.1404 12.8039 12.8039 13.3611 13.3611 15.3249 15.3249 17.7561 17.7561 18.4994 18.4994 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 k = 0.0000 0.1650-0.5832 ( 1923 PWs) bands (ev): -2.4622 -2.4622 -2.4335 -2.4335 -2.4118 -2.4118 -2.3959 -2.3959 -1.6499 -1.6499 -1.6205 -1.6205 -1.5954 -1.5954 -1.5603 -1.5603 -1.5163 -1.5163 -1.5099 -1.5099 5.0386 5.0386 6.3173 6.3173 8.1044 8.1044 8.7920 8.7920 8.9740 8.9740 9.7764 9.7764 9.9627 9.9627 12.2944 12.2944 13.5376 13.5376 15.5893 15.5893 17.1602 17.1602 18.0638 18.0639 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 k = 0.0000 0.1650-0.4082 ( 1915 PWs) bands (ev): -2.4831 -2.4831 -2.4399 -2.4399 -2.4215 -2.4215 -2.4113 -2.4113 -1.6857 -1.6857 -1.6448 -1.6448 -1.6106 -1.6106 -1.5332 -1.5332 -1.4799 -1.4799 -1.4303 -1.4303 4.0834 4.0834 6.9417 6.9417 8.0690 8.0690 8.8288 8.8288 9.2003 9.2003 9.8118 9.8118 10.6214 10.6214 12.3717 12.3717 14.5222 14.5222 16.0552 16.0552 16.6166 16.6166 17.7213 17.7213 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 k = 0.0000 0.1650-0.2333 ( 1923 PWs) bands (ev): -2.5136 -2.5136 -2.4763 -2.4763 -2.4378 -2.4378 -2.4195 -2.4195 -1.7353 -1.7353 -1.6519 -1.6519 -1.6407 -1.6407 -1.4439 -1.4439 -1.4284 -1.4284 -1.3667 -1.3667 3.1939 3.1939 7.4450 7.4450 8.0014 8.0014 8.5801 8.5801 9.4599 9.4599 9.7343 9.7343 12.6538 12.6538 13.0065 13.0065 15.6158 15.6158 16.0558 16.0558 16.8670 16.8670 17.3967 17.3967 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 0.0004 0.0004 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 ( 1910 PWs) bands (ev): -2.4799 -2.4799 -2.4719 -2.4719 -2.4308 -2.4308 -2.4142 -2.4142 -1.7136 -1.7136 -1.6437 -1.6437 -1.6377 -1.6377 -1.4668 -1.4668 -1.4384 -1.4384 -1.4293 -1.4293 3.5143 3.5143 7.1537 7.1537 8.0502 8.0502 8.6953 8.6953 9.3614 9.3614 9.7865 9.7865 11.2572 11.2572 14.4321 14.4321 15.0936 15.0936 15.1409 15.1409 16.9193 16.9193 17.6506 17.6508 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 k = 0.0000 0.3299 0.0583 ( 1923 PWs) bands (ev): -2.5134 -2.5134 -2.4552 -2.4552 -2.4386 -2.4386 -2.4208 -2.4208 -1.7243 -1.7243 -1.6537 -1.6537 -1.6274 -1.6274 -1.4866 -1.4866 -1.4430 -1.4430 -1.3574 -1.3574 3.4523 3.4523 7.3280 7.3280 8.0589 8.0589 8.6378 8.6378 9.3937 9.3937 9.7188 9.7188 11.9265 11.9265 13.5795 13.5795 13.9166 13.9166 15.0945 15.0945 17.4120 17.4120 18.2328 18.2328 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 k = 0.0000 0.3299 0.2333 ( 1940 PWs) bands (ev): -2.5219 -2.5219 -2.4545 -2.4545 -2.4343 -2.4343 -2.4183 -2.4183 -1.7136 -1.7136 -1.6578 -1.6578 -1.6018 -1.6018 -1.5541 -1.5541 -1.4420 -1.4420 -1.3272 -1.3272 3.8992 3.8992 7.2502 7.2502 8.1713 8.1713 8.7365 8.7365 9.2515 9.2515 9.6707 9.6707 11.7649 11.7649 12.6653 12.6653 12.7976 12.7976 14.0434 14.0434 16.4131 16.4131 19.9982 19.9982 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 1928 PWs) bands (ev): -2.5037 -2.5037 -2.4542 -2.4542 -2.4441 -2.4441 -2.3943 -2.3943 -1.6841 -1.6841 -1.6568 -1.6568 -1.6135 -1.6135 -1.5651 -1.5651 -1.4677 -1.4677 -1.3573 -1.3573 4.8054 4.8054 6.9607 6.9607 8.1378 8.1378 8.9399 8.9399 9.1060 9.1060 9.6536 9.6536 10.2342 10.2342 11.6989 11.6989 12.1155 12.1155 14.6676 14.6676 16.8600 16.8600 19.9770 19.9770 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 k = 0.0000 0.3299-0.6415 ( 1916 PWs) bands (ev): -2.4833 -2.4833 -2.4523 -2.4523 -2.4272 -2.4272 -2.3903 -2.3903 -1.6764 -1.6764 -1.6425 -1.6425 -1.6150 -1.6150 -1.5234 -1.5234 -1.5153 -1.5153 -1.4293 -1.4293 5.7912 5.7912 6.5207 6.5207 7.9221 7.9221 8.5718 8.5718 9.1268 9.1268 9.4290 9.4290 9.9518 9.9518 11.0157 11.0157 12.2957 12.2957 15.1401 15.1401 18.5905 18.5905 19.2291 19.2291 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 k = 0.0000 0.3299-0.4666 ( 1915 PWs) bands (ev): -2.4817 -2.4817 -2.4401 -2.4401 -2.4125 -2.4125 -2.4005 -2.4005 -1.6722 -1.6722 -1.6361 -1.6361 -1.5833 -1.5833 -1.5727 -1.5727 -1.4905 -1.4905 -1.4647 -1.4647 5.0775 5.0775 6.7508 6.7508 8.0311 8.0311 8.7978 8.7978 9.0598 9.0598 9.5179 9.5179 10.2702 10.2702 10.8630 10.8630 13.2947 13.2947 15.5494 15.5494 18.1648 18.1648 18.8009 18.8009 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 k = 0.0000 0.3299-0.2916 ( 1915 PWs) bands (ev): -2.4831 -2.4831 -2.4399 -2.4399 -2.4215 -2.4215 -2.4113 -2.4113 -1.6857 -1.6857 -1.6448 -1.6448 -1.6106 -1.6106 -1.5332 -1.5332 -1.4799 -1.4799 -1.4303 -1.4303 4.0834 4.0834 6.9417 6.9417 8.0690 8.0690 8.8288 8.8288 9.2003 9.2003 9.8118 9.8118 10.6214 10.6214 12.3717 12.3717 14.5222 14.5222 16.0552 16.0552 16.6166 16.6166 17.7213 17.7213 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 k = 0.0000 0.4949-0.1750 ( 1925 PWs) bands (ev): -2.4510 -2.4510 -2.4361 -2.4361 -2.4100 -2.4100 -2.3999 -2.3999 -1.6487 -1.6487 -1.6097 -1.6097 -1.6010 -1.6010 -1.5584 -1.5584 -1.5190 -1.5190 -1.5174 -1.5174 4.5419 4.5419 6.4088 6.4088 8.1047 8.1047 8.8477 8.8477 9.0415 9.0415 9.9184 9.9184 10.0159 10.0159 13.6732 13.6732 14.4194 14.4194 15.6719 15.6719 16.2343 16.2343 17.3374 17.3375 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 k = 0.0000 0.4949-0.0000 ( 1925 PWs) bands (ev): -2.4758 -2.4758 -2.4388 -2.4388 -2.4171 -2.4171 -2.4066 -2.4066 -1.6720 -1.6720 -1.6408 -1.6408 -1.5925 -1.5925 -1.5668 -1.5668 -1.4996 -1.4996 -1.4361 -1.4361 4.4515 4.4515 6.7305 6.7305 8.1126 8.1126 8.8707 8.8707 9.1173 9.1173 9.8178 9.8178 10.1404 10.1404 12.8039 12.8039 13.3611 13.3611 15.3249 15.3249 17.7561 17.7561 18.4994 18.4994 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 k = 0.0000 0.4949 0.1750 ( 1928 PWs) bands (ev): -2.5037 -2.5037 -2.4542 -2.4542 -2.4441 -2.4441 -2.3943 -2.3943 -1.6841 -1.6841 -1.6568 -1.6568 -1.6135 -1.6135 -1.5651 -1.5651 -1.4677 -1.4677 -1.3573 -1.3573 4.8054 4.8054 6.9607 6.9607 8.1378 8.1378 8.9399 8.9399 9.1060 9.1060 9.6536 9.6536 10.2342 10.2342 11.6989 11.6989 12.1155 12.1155 14.6676 14.6676 16.8600 16.8600 19.9770 19.9770 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 k = 0.0000 0.4949 0.3499 ( 1924 PWs) bands (ev): -2.5112 -2.5112 -2.4674 -2.4674 -2.4673 -2.4673 -2.3816 -2.3816 -1.6772 -1.6772 -1.6648 -1.6648 -1.6455 -1.6455 -1.5443 -1.5443 -1.4541 -1.4541 -1.3262 -1.3262 5.5891 5.5891 6.9451 6.9451 7.6412 7.6412 8.8467 8.8467 9.1691 9.1691 9.8294 9.8294 10.2128 10.2128 11.1419 11.1419 11.2587 11.2587 14.1393 14.1393 16.1271 16.1271 21.8635 21.8635 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 k = 0.0000 0.4949-0.6999 ( 1920 PWs) bands (ev): -2.5015 -2.5015 -2.4700 -2.4700 -2.4563 -2.4563 -2.3806 -2.3806 -1.6786 -1.6786 -1.6561 -1.6561 -1.6464 -1.6464 -1.5276 -1.5276 -1.4746 -1.4746 -1.3551 -1.3551 6.4763 6.4763 6.7430 6.7430 7.0576 7.0576 8.7986 8.7986 9.1792 9.1792 9.6970 9.6970 9.9003 9.9003 10.8350 10.8350 11.2880 11.2880 14.6291 14.6291 16.7138 16.7138 21.2415 21.2415 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 k = 0.0000 0.4949-0.5249 ( 1916 PWs) bands (ev): -2.4833 -2.4833 -2.4523 -2.4523 -2.4272 -2.4272 -2.3903 -2.3903 -1.6764 -1.6764 -1.6425 -1.6425 -1.6150 -1.6150 -1.5234 -1.5234 -1.5153 -1.5153 -1.4293 -1.4293 5.7912 5.7912 6.5207 6.5207 7.9221 7.9221 8.5718 8.5718 9.1268 9.1268 9.4290 9.4290 9.9518 9.9518 11.0157 11.0157 12.2957 12.2957 15.1401 15.1401 18.5905 18.5905 19.2291 19.2291 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 k = 0.0000 0.4949-0.3499 ( 1923 PWs) bands (ev): -2.4622 -2.4622 -2.4335 -2.4335 -2.4118 -2.4118 -2.3959 -2.3959 -1.6499 -1.6499 -1.6205 -1.6205 -1.5954 -1.5954 -1.5603 -1.5603 -1.5163 -1.5163 -1.5099 -1.5099 5.0386 5.0386 6.3173 6.3173 8.1044 8.1044 8.7920 8.7920 8.9740 8.9740 9.7764 9.7764 9.9627 9.9627 12.2944 12.2944 13.5376 13.5376 15.5893 15.5893 17.1602 17.1602 18.0638 18.0638 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 k = 0.1429 0.2474-0.1750 ( 1923 PWs) bands (ev): -2.5134 -2.5134 -2.4552 -2.4552 -2.4386 -2.4386 -2.4208 -2.4208 -1.7243 -1.7243 -1.6537 -1.6537 -1.6274 -1.6274 -1.4866 -1.4866 -1.4430 -1.4430 -1.3574 -1.3574 3.4523 3.4523 7.3280 7.3280 8.0589 8.0589 8.6378 8.6378 9.3937 9.3937 9.7188 9.7188 11.9265 11.9265 13.5795 13.5795 13.9166 13.9166 15.0945 15.0945 17.4120 17.4120 18.2328 18.2328 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 k = 0.1429 0.2474-0.0000 ( 1923 PWs) bands (ev): -2.5136 -2.5136 -2.4763 -2.4763 -2.4378 -2.4378 -2.4195 -2.4195 -1.7353 -1.7353 -1.6519 -1.6519 -1.6407 -1.6407 -1.4439 -1.4439 -1.4284 -1.4284 -1.3667 -1.3667 3.1939 3.1939 7.4450 7.4450 8.0014 8.0014 8.5801 8.5801 9.4599 9.4599 9.7343 9.7343 12.6538 12.6538 13.0065 13.0065 15.6158 15.6158 16.0558 16.0558 16.8670 16.8670 17.3967 17.3967 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 0.0004 0.0004 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 ( 1927 PWs) bands (ev): -2.4994 -2.4994 -2.4444 -2.4444 -2.4260 -2.4260 -2.4116 -2.4116 -1.6920 -1.6920 -1.6529 -1.6529 -1.5965 -1.5965 -1.5631 -1.5631 -1.4691 -1.4691 -1.3828 -1.3828 4.2040 4.2040 7.0520 7.0520 8.1063 8.1063 8.8560 8.8560 9.1991 9.1991 9.7372 9.7372 10.8407 10.8407 11.7530 11.7530 13.3428 13.3428 15.6396 15.6396 17.3062 17.3062 18.0130 18.0130 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 k = 0.1429 0.2474-0.6999 ( 1907 PWs) bands (ev): -2.4807 -2.4807 -2.4450 -2.4450 -2.4187 -2.4187 -2.3963 -2.3963 -1.6738 -1.6738 -1.6357 -1.6357 -1.5999 -1.5999 -1.5597 -1.5597 -1.4991 -1.4991 -1.4453 -1.4453 5.2711 5.2711 6.6290 6.6290 8.0925 8.0925 8.7427 8.7427 9.0482 9.0482 9.5296 9.5296 10.0238 10.0238 11.2179 11.2179 12.5646 12.5646 16.2521 16.2521 17.1356 17.1356 18.9147 18.9147 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 0.2082 0.2082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 1925 PWs) bands (ev): -2.4758 -2.4758 -2.4388 -2.4388 -2.4171 -2.4171 -2.4066 -2.4066 -1.6720 -1.6720 -1.6408 -1.6408 -1.5925 -1.5925 -1.5668 -1.5668 -1.4996 -1.4996 -1.4361 -1.4361 4.4515 4.4515 6.7305 6.7305 8.1126 8.1126 8.8707 8.8707 9.1173 9.1173 9.8178 9.8178 10.1404 10.1404 12.8039 12.8039 13.3611 13.3611 15.3249 15.3249 17.7561 17.7561 18.4994 18.4994 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 k = 0.1429 0.4124-0.0583 ( 1915 PWs) bands (ev): -2.4831 -2.4831 -2.4399 -2.4399 -2.4215 -2.4215 -2.4113 -2.4113 -1.6857 -1.6857 -1.6448 -1.6448 -1.6106 -1.6106 -1.5332 -1.5332 -1.4799 -1.4799 -1.4303 -1.4303 4.0834 4.0834 6.9417 6.9417 8.0690 8.0690 8.8288 8.8288 9.2003 9.2003 9.8118 9.8118 10.6214 10.6214 12.3717 12.3717 14.5222 14.5222 16.0552 16.0552 16.6166 16.6166 17.7213 17.7213 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 k = 0.1429 0.4124 0.1166 ( 1927 PWs) bands (ev): -2.4994 -2.4994 -2.4444 -2.4444 -2.4260 -2.4260 -2.4116 -2.4116 -1.6920 -1.6920 -1.6529 -1.6529 -1.5965 -1.5965 -1.5631 -1.5631 -1.4691 -1.4691 -1.3828 -1.3828 4.2040 4.2040 7.0520 7.0520 8.1063 8.1063 8.8560 8.8560 9.1991 9.1991 9.7372 9.7372 10.8407 10.8407 11.7530 11.7530 13.3428 13.3428 15.6396 15.6396 17.3062 17.3062 18.0130 18.0130 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 k = 0.1429 0.4124 0.2916 ( 1928 PWs) bands (ev): -2.5037 -2.5037 -2.4542 -2.4542 -2.4441 -2.4441 -2.3943 -2.3943 -1.6841 -1.6841 -1.6568 -1.6568 -1.6135 -1.6135 -1.5651 -1.5651 -1.4677 -1.4677 -1.3573 -1.3573 4.8054 4.8054 6.9607 6.9607 8.1378 8.1378 8.9399 8.9399 9.1060 9.1060 9.6536 9.6536 10.2342 10.2342 11.6989 11.6989 12.1155 12.1155 14.6676 14.6676 16.8600 16.8600 19.9770 19.9770 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 k = 0.1429 0.4124-0.7582 ( 1909 PWs) bands (ev): -2.4967 -2.4967 -2.4622 -2.4622 -2.4424 -2.4424 -2.3862 -2.3862 -1.6824 -1.6824 -1.6483 -1.6483 -1.6310 -1.6310 -1.5369 -1.5369 -1.4830 -1.4830 -1.3806 -1.3806 5.8042 5.8042 6.8143 6.8143 7.7691 7.7691 8.7161 8.7161 9.1491 9.1491 9.4262 9.4262 10.0515 10.0515 10.7400 10.7400 11.6167 11.6167 15.3951 15.3951 17.1685 17.1685 19.2848 19.2848 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 k = 0.1429 0.4124-0.5832 ( 1913 PWs) bands (ev): -2.4889 -2.4889 -2.4580 -2.4580 -2.4227 -2.4227 -2.3927 -2.3927 -1.6853 -1.6853 -1.6487 -1.6487 -1.5941 -1.5941 -1.5529 -1.5529 -1.4743 -1.4743 -1.4391 -1.4391 6.3009 6.3009 6.5945 6.5945 7.7549 7.7549 8.2490 8.2490 9.1937 9.1937 9.3516 9.3516 10.0676 10.0676 10.4895 10.4895 11.7544 11.7544 16.2395 16.2395 18.1214 18.1214 18.7599 18.7599 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 k = 0.1429 0.4124-0.4082 ( 1907 PWs) bands (ev): -2.4807 -2.4807 -2.4450 -2.4450 -2.4187 -2.4187 -2.3963 -2.3963 -1.6738 -1.6738 -1.6357 -1.6357 -1.5999 -1.5999 -1.5597 -1.5597 -1.4991 -1.4991 -1.4453 -1.4453 5.2711 5.2711 6.6290 6.6290 8.0925 8.0925 8.7427 8.7427 9.0482 9.0482 9.5296 9.5296 10.0238 10.0238 11.2179 11.2179 12.5646 12.5646 16.2521 16.2521 17.1356 17.1356 18.9147 18.9147 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 0.2082 0.2082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 1923 PWs) bands (ev): -2.4622 -2.4622 -2.4335 -2.4335 -2.4118 -2.4118 -2.3959 -2.3959 -1.6499 -1.6499 -1.6205 -1.6205 -1.5954 -1.5954 -1.5603 -1.5603 -1.5163 -1.5163 -1.5099 -1.5099 5.0386 5.0386 6.3173 6.3173 8.1044 8.1044 8.7920 8.7920 8.9740 8.9740 9.7764 9.7764 9.9627 9.9627 12.2944 12.2944 13.5376 13.5376 15.5893 15.5893 17.1602 17.1602 18.0638 18.0639 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 k = 0.1429-0.5774 0.4666 ( 1907 PWs) bands (ev): -2.4807 -2.4807 -2.4450 -2.4450 -2.4187 -2.4187 -2.3963 -2.3963 -1.6738 -1.6738 -1.6357 -1.6357 -1.5999 -1.5999 -1.5597 -1.5597 -1.4991 -1.4991 -1.4453 -1.4453 5.2711 5.2711 6.6290 6.6290 8.0925 8.0925 8.7427 8.7427 9.0482 9.0482 9.5296 9.5296 10.0238 10.0238 11.2179 11.2179 12.5646 12.5646 16.2521 16.2521 17.1356 17.1356 18.9147 18.9147 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 0.2082 0.2082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 1909 PWs) bands (ev): -2.4967 -2.4967 -2.4622 -2.4622 -2.4424 -2.4424 -2.3862 -2.3862 -1.6824 -1.6824 -1.6483 -1.6483 -1.6310 -1.6310 -1.5369 -1.5369 -1.4830 -1.4830 -1.3806 -1.3806 5.8042 5.8042 6.8143 6.8143 7.7691 7.7691 8.7161 8.7161 9.1491 9.1491 9.4262 9.4262 10.0515 10.0515 10.7400 10.7400 11.6167 11.6167 15.3951 15.3951 17.1685 17.1685 19.2848 19.2848 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 k = 0.1429-0.5774-0.4082 ( 1920 PWs) bands (ev): -2.5015 -2.5015 -2.4700 -2.4700 -2.4563 -2.4563 -2.3806 -2.3806 -1.6786 -1.6786 -1.6561 -1.6561 -1.6464 -1.6464 -1.5276 -1.5276 -1.4746 -1.4746 -1.3551 -1.3551 6.4763 6.4763 6.7430 6.7430 7.0576 7.0576 8.7986 8.7986 9.1792 9.1792 9.6970 9.6970 9.9003 9.9003 10.8350 10.8350 11.2880 11.2880 14.6291 14.6291 16.7138 16.7138 21.2415 21.2415 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 k = 0.2857-0.6598 0.0583 ( 1916 PWs) bands (ev): -2.4833 -2.4833 -2.4523 -2.4523 -2.4272 -2.4272 -2.3903 -2.3903 -1.6764 -1.6764 -1.6425 -1.6425 -1.6150 -1.6150 -1.5234 -1.5234 -1.5153 -1.5153 -1.4293 -1.4293 5.7912 5.7912 6.5207 6.5207 7.9221 7.9221 8.5718 8.5718 9.1268 9.1268 9.4290 9.4290 9.9518 9.9518 11.0157 11.0157 12.2957 12.2957 15.1401 15.1401 18.5905 18.5905 19.2291 19.2291 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 k = 0.2857-0.6598 0.2333 ( 1907 PWs) bands (ev): -2.4807 -2.4807 -2.4450 -2.4450 -2.4187 -2.4187 -2.3963 -2.3963 -1.6738 -1.6738 -1.6357 -1.6357 -1.5999 -1.5999 -1.5597 -1.5597 -1.4991 -1.4991 -1.4453 -1.4453 5.2711 5.2711 6.6290 6.6290 8.0925 8.0925 8.7427 8.7427 9.0482 9.0482 9.5296 9.5296 10.0238 10.0238 11.2179 11.2179 12.5646 12.5646 16.2521 16.2521 17.1356 17.1356 18.9147 18.9147 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 0.2082 0.2082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 1915 PWs) bands (ev): -2.4817 -2.4817 -2.4401 -2.4401 -2.4125 -2.4125 -2.4005 -2.4005 -1.6722 -1.6722 -1.6361 -1.6361 -1.5833 -1.5833 -1.5727 -1.5727 -1.4905 -1.4905 -1.4647 -1.4647 5.0775 5.0775 6.7508 6.7508 8.0311 8.0311 8.7978 8.7978 9.0598 9.0598 9.5179 9.5179 10.2702 10.2702 10.8630 10.8630 13.2947 13.2947 15.5494 15.5494 18.1648 18.1648 18.8009 18.8009 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 k = 0.2857-0.6598-0.2916 ( 1913 PWs) bands (ev): -2.4889 -2.4889 -2.4580 -2.4580 -2.4227 -2.4227 -2.3927 -2.3927 -1.6853 -1.6853 -1.6487 -1.6487 -1.5941 -1.5941 -1.5529 -1.5529 -1.4743 -1.4743 -1.4391 -1.4391 6.3009 6.3009 6.5945 6.5945 7.7549 7.7549 8.2490 8.2490 9.1937 9.1937 9.3516 9.3516 10.0676 10.0676 10.4895 10.4895 11.7544 11.7544 16.2395 16.2395 18.1214 18.1214 18.7599 18.7599 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 the Fermi energy is 12.5464 ev ! total energy = -345.60283210 Ry Harris-Foulkes estimate = -345.60283210 Ry estimated scf accuracy < 6.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -63.33000495 Ry hartree contribution = 66.68853970 Ry xc contribution = -116.27433150 Ry ewald contribution = -232.68689187 Ry smearing contrib. (-TS) = -0.00014348 Ry convergence has been achieved in 8 iterations Writing output data file In2Pt.save init_run : 1.10s CPU 1.17s WALL ( 1 calls) electrons : 25.08s CPU 25.69s WALL ( 1 calls) Called by init_run: wfcinit : 0.74s CPU 0.76s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 20.68s CPU 21.18s WALL ( 9 calls) sum_band : 3.81s CPU 3.88s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.56s CPU 0.58s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.04s WALL ( 836 calls) cegterg : 20.02s CPU 20.38s WALL ( 396 calls) Called by sum_band: sum_band:bec : 1.17s CPU 1.20s WALL ( 396 calls) addusdens : 0.40s CPU 0.40s WALL ( 9 calls) Called by *egterg: h_psi : 10.84s CPU 11.17s WALL ( 1760 calls) s_psi : 0.77s CPU 0.75s WALL ( 1760 calls) g_psi : 0.02s CPU 0.02s WALL ( 1320 calls) cdiaghg : 7.44s CPU 7.61s WALL ( 1672 calls) cegterg:over : 0.59s CPU 0.51s WALL ( 1320 calls) cegterg:upda : 0.38s CPU 0.35s WALL ( 1320 calls) cegterg:last : 0.14s CPU 0.15s WALL ( 396 calls) cdiaghg:chol : 0.41s CPU 0.41s WALL ( 1672 calls) cdiaghg:inve : 0.16s CPU 0.22s WALL ( 1672 calls) cdiaghg:para : 0.41s CPU 0.44s WALL ( 3344 calls) Called by h_psi: h_psi:vloc : 9.29s CPU 9.55s WALL ( 1760 calls) h_psi:vnl : 1.51s CPU 1.60s WALL ( 1760 calls) add_vuspsi : 0.83s CPU 0.90s WALL ( 1760 calls) General routines calbec : 0.89s CPU 0.91s WALL ( 2156 calls) fft : 0.10s CPU 0.11s WALL ( 273 calls) ffts : 0.00s CPU 0.01s WALL ( 72 calls) fftw : 9.87s CPU 10.15s WALL ( 232868 calls) interpolate : 0.02s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 4.98s CPU 5.19s WALL ( 233213 calls) PWSCF : 29.11s CPU 31.28s WALL This run was terminated on: 19:19: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=