Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:43:45 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 53 23 6 1567 427 70 Max 55 24 7 1570 440 75 Sum 1933 829 241 56463 15609 2623 bravais-lattice index = 14 lattice parameter (alat) = 7.4871 a.u. unit-cell volume = 371.2902 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 46.0000 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)= 7.487094 celldm(2)= 1.000000 celldm(3)= 0.884654 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.884654 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.130385 ) PseudoPot. # 1 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 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 PseudoPot. # 3 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cu 11.00 63.54600 Cu( 1.00) Pt 10.00 195.08400 Pt( 1.00) Ga 13.00 69.72300 Ga( 1.00) 16 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.1614836), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.3229672), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.4844508), wk = 0.0079365 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0158730 k( 6) = ( 0.0000000 0.1666667 0.1614836), wk = 0.0317460 k( 7) = ( 0.0000000 0.1666667 0.3229672), wk = 0.0317460 k( 8) = ( 0.0000000 0.1666667 0.4844508), wk = 0.0317460 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0158730 k( 10) = ( 0.0000000 0.3333333 0.1614836), wk = 0.0317460 k( 11) = ( 0.0000000 0.3333333 0.3229672), wk = 0.0317460 k( 12) = ( 0.0000000 0.3333333 0.4844508), wk = 0.0317460 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0079365 k( 14) = ( 0.0000000 -0.5000000 0.1614836), wk = 0.0158730 k( 15) = ( 0.0000000 -0.5000000 0.3229672), wk = 0.0158730 k( 16) = ( 0.0000000 -0.5000000 0.4844508), wk = 0.0158730 k( 17) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0158730 k( 18) = ( 0.1666667 0.1666667 0.1614836), wk = 0.0317460 k( 19) = ( 0.1666667 0.1666667 0.3229672), wk = 0.0317460 k( 20) = ( 0.1666667 0.1666667 0.4844508), wk = 0.0317460 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0317460 k( 22) = ( 0.1666667 0.3333333 0.1614836), wk = 0.0634921 k( 23) = ( 0.1666667 0.3333333 0.3229672), wk = 0.0634921 k( 24) = ( 0.1666667 0.3333333 0.4844508), wk = 0.0634921 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0158730 k( 26) = ( 0.1666667 -0.5000000 0.1614836), wk = 0.0317460 k( 27) = ( 0.1666667 -0.5000000 0.3229672), wk = 0.0317460 k( 28) = ( 0.1666667 -0.5000000 0.4844508), wk = 0.0317460 k( 29) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0158730 k( 30) = ( 0.3333333 0.3333333 0.1614836), wk = 0.0317460 k( 31) = ( 0.3333333 0.3333333 0.3229672), wk = 0.0317460 k( 32) = ( 0.3333333 0.3333333 0.4844508), wk = 0.0317460 k( 33) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0158730 k( 34) = ( 0.3333333 -0.5000000 0.1614836), wk = 0.0317460 k( 35) = ( 0.3333333 -0.5000000 0.3229672), wk = 0.0317460 k( 36) = ( 0.3333333 -0.5000000 0.4844508), wk = 0.0317460 k( 37) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0039683 k( 38) = ( -0.5000000 -0.5000000 0.1614836), wk = 0.0079365 k( 39) = ( -0.5000000 -0.5000000 0.3229672), wk = 0.0079365 k( 40) = ( -0.5000000 -0.5000000 0.4844508), wk = 0.0079365 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0079365 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0158730 k( 6) = ( 0.0000000 0.1666667 0.1428571), wk = 0.0317460 k( 7) = ( 0.0000000 0.1666667 0.2857143), wk = 0.0317460 k( 8) = ( 0.0000000 0.1666667 0.4285714), wk = 0.0317460 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0158730 k( 10) = ( 0.0000000 0.3333333 0.1428571), wk = 0.0317460 k( 11) = ( 0.0000000 0.3333333 0.2857143), wk = 0.0317460 k( 12) = ( 0.0000000 0.3333333 0.4285714), wk = 0.0317460 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0079365 k( 14) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0158730 k( 15) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0158730 k( 16) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0158730 k( 17) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0158730 k( 18) = ( 0.1666667 0.1666667 0.1428571), wk = 0.0317460 k( 19) = ( 0.1666667 0.1666667 0.2857143), wk = 0.0317460 k( 20) = ( 0.1666667 0.1666667 0.4285714), wk = 0.0317460 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0317460 k( 22) = ( 0.1666667 0.3333333 0.1428571), wk = 0.0634921 k( 23) = ( 0.1666667 0.3333333 0.2857143), wk = 0.0634921 k( 24) = ( 0.1666667 0.3333333 0.4285714), wk = 0.0634921 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0158730 k( 26) = ( 0.1666667 -0.5000000 0.1428571), wk = 0.0317460 k( 27) = ( 0.1666667 -0.5000000 0.2857143), wk = 0.0317460 k( 28) = ( 0.1666667 -0.5000000 0.4285714), wk = 0.0317460 k( 29) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0158730 k( 30) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0317460 k( 31) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0317460 k( 32) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0317460 k( 33) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0158730 k( 34) = ( 0.3333333 -0.5000000 0.1428571), wk = 0.0317460 k( 35) = ( 0.3333333 -0.5000000 0.2857143), wk = 0.0317460 k( 36) = ( 0.3333333 -0.5000000 0.4285714), wk = 0.0317460 k( 37) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0039683 k( 38) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0079365 k( 39) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0079365 k( 40) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0079365 Dense grid: 56463 G-vectors FFT dimensions: ( 50, 50, 45) Smooth grid: 15609 G-vectors FFT dimensions: ( 36, 36, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 120, 52) NL pseudopotentials 0.12 Mb ( 60, 136) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1568) G-vector shells 0.01 Mb ( 725) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 120, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.22 Mb ( 136, 2, 52) Arrays for rho mixing 0.61 Mb ( 5000, 8) Initial potential from superposition of free atoms starting charge 43.99671, renormalised to 44.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 45.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.36E-04, avg # of iterations = 3.6 total cpu time spent up to now is 10.6 secs total energy = -424.12512566 Ry Harris-Foulkes estimate = -424.28814607 Ry estimated scf accuracy < 0.24135566 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-04, avg # of iterations = 3.1 total cpu time spent up to now is 14.0 secs total energy = -424.11658138 Ry Harris-Foulkes estimate = -424.30260251 Ry estimated scf accuracy < 0.38972456 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-04, avg # of iterations = 2.3 total cpu time spent up to now is 16.8 secs total energy = -424.19181200 Ry Harris-Foulkes estimate = -424.25613463 Ry estimated scf accuracy < 0.20944058 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-04, avg # of iterations = 2.0 total cpu time spent up to now is 19.3 secs total energy = -424.21956551 Ry Harris-Foulkes estimate = -424.22088408 Ry estimated scf accuracy < 0.00266337 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-06, avg # of iterations = 4.5 total cpu time spent up to now is 23.9 secs total energy = -424.22109296 Ry Harris-Foulkes estimate = -424.22137083 Ry estimated scf accuracy < 0.00062060 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 2.4 total cpu time spent up to now is 26.5 secs total energy = -424.22117914 Ry Harris-Foulkes estimate = -424.22119464 Ry estimated scf accuracy < 0.00003979 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.04E-08, avg # of iterations = 3.0 total cpu time spent up to now is 29.8 secs total energy = -424.22119049 Ry Harris-Foulkes estimate = -424.22119107 Ry estimated scf accuracy < 0.00000147 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-09, avg # of iterations = 2.9 total cpu time spent up to now is 32.9 secs total energy = -424.22119076 Ry Harris-Foulkes estimate = -424.22119081 Ry estimated scf accuracy < 0.00000016 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 3.1 total cpu time spent up to now is 36.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1947 PWs) bands (ev): 0.9319 0.9319 0.9603 0.9603 1.3718 1.3718 1.3877 1.3877 1.4291 1.4291 4.8572 4.8572 9.2684 9.2684 10.4083 10.4083 10.5671 10.5671 11.0434 11.0434 11.5488 11.5488 11.5765 11.5765 13.6106 13.6106 13.7183 13.7183 14.0001 14.0001 14.5743 14.5743 14.6511 14.6511 14.9762 14.9762 15.4530 15.4530 15.4828 15.4828 15.6017 15.6017 15.8560 15.8560 16.5291 16.5291 17.6038 17.6038 21.0256 21.0256 21.8216 21.8216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1615 ( 1955 PWs) bands (ev): 0.9448 0.9448 0.9666 0.9666 1.3894 1.3894 1.3939 1.3939 1.4344 1.4344 5.1502 5.1502 9.3893 9.3893 10.4538 10.4538 10.5000 10.5000 11.0083 11.0083 11.4409 11.4409 11.7201 11.7201 13.2102 13.2102 13.3451 13.3451 13.8405 13.8405 14.4570 14.4570 14.6461 14.6461 14.8506 14.8506 15.0050 15.0050 15.5844 15.5844 16.3241 16.3241 16.4590 16.4590 16.4641 16.4641 17.0664 17.0664 20.9057 20.9057 21.8055 21.8055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3230 ( 1946 PWs) bands (ev): 0.9731 0.9731 0.9806 0.9806 1.4078 1.4078 1.4304 1.4304 1.4465 1.4465 6.0020 6.0020 9.6828 9.6828 10.0677 10.0677 10.5615 10.5615 10.7054 10.7054 11.1125 11.1125 12.3282 12.3282 12.8769 12.8769 13.0927 13.0927 13.6931 13.6931 13.9984 13.9984 14.2460 14.2460 14.4076 14.4076 14.8553 14.8553 14.9656 14.9656 15.3980 15.3980 16.4633 16.4633 18.2067 18.2067 18.9790 18.9790 19.8095 19.8095 21.7633 21.7633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4845 ( 1954 PWs) bands (ev): 0.9916 0.9916 0.9945 0.9945 1.4188 1.4188 1.4564 1.4564 1.4639 1.4639 7.3063 7.3063 8.8808 8.8808 9.9585 9.9585 10.4183 10.4183 10.6609 10.6609 10.8246 10.8246 12.9191 12.9191 13.0112 13.0112 13.1915 13.1915 13.3463 13.3463 13.5837 13.5837 13.9517 13.9517 14.0026 14.0026 14.4066 14.4066 14.7978 14.7978 15.2908 15.2908 16.4805 16.4805 18.9212 18.9212 19.9381 19.9381 21.1834 21.1834 21.8817 21.8818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 1964 PWs) bands (ev): 0.9388 0.9388 0.9665 0.9665 1.3790 1.3790 1.3976 1.3976 1.4322 1.4322 5.1624 5.1624 9.4306 9.4306 10.5637 10.5637 10.6628 10.6628 11.0084 11.0084 11.5428 11.5428 11.6382 11.6382 13.3336 13.3336 13.5204 13.5204 13.7944 13.7944 13.9673 13.9673 14.4738 14.4738 14.6316 14.6316 15.0283 15.0283 15.1374 15.1374 15.2354 15.2354 15.6822 15.6822 17.2597 17.2597 18.6562 18.6562 21.0252 21.0252 22.9551 22.9551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1615 ( 1956 PWs) bands (ev): 0.9487 0.9487 0.9722 0.9722 1.3920 1.3920 1.4036 1.4036 1.4372 1.4372 5.4500 5.4500 9.5429 9.5429 10.5936 10.5936 10.6367 10.6367 10.9925 10.9925 11.4881 11.4881 11.6560 11.6560 12.9487 12.9487 13.1732 13.1732 13.8525 13.8525 14.0773 14.0773 14.3938 14.3938 14.5408 14.5408 14.7332 14.7332 15.1850 15.1850 15.6069 15.6069 15.9710 15.9710 17.4473 17.4473 17.8580 17.8580 21.1091 21.1091 22.9962 22.9962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3230 ( 1942 PWs) bands (ev): 0.9698 0.9698 0.9848 0.9848 1.4061 1.4061 1.4343 1.4343 1.4475 1.4475 6.2810 6.2810 9.8057 9.8057 10.2054 10.2054 10.6230 10.6230 10.7905 10.7905 11.1801 11.1801 12.1674 12.1674 12.6962 12.6962 13.1284 13.1284 13.4598 13.4598 13.8274 13.8274 14.1462 14.1462 14.3194 14.3194 14.7477 14.7477 15.0076 15.0076 15.6268 15.6268 15.8194 15.8194 17.2726 17.2726 19.3882 19.3882 20.2681 20.2681 22.7051 22.7051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.4845 ( 1951 PWs) bands (ev): 0.9870 0.9870 0.9932 0.9932 1.4142 1.4142 1.4536 1.4536 1.4651 1.4651 7.5464 7.5464 8.9983 8.9983 10.1302 10.1302 10.4223 10.4223 10.7998 10.7998 10.9054 10.9054 12.6999 12.6999 12.8691 12.8691 13.0821 13.0821 13.3110 13.3110 13.6220 13.6220 13.9044 13.9044 14.1646 14.1646 14.5862 14.5862 14.7756 14.7756 15.1561 15.1561 15.7643 15.7643 18.4352 18.4352 19.3480 19.3480 20.7927 20.7927 21.4924 21.4924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 1952 PWs) bands (ev): 0.9511 0.9511 0.9805 0.9805 1.3902 1.3902 1.4210 1.4210 1.4392 1.4392 6.0184 6.0184 9.2229 9.2229 10.6234 10.6234 10.9974 10.9974 11.3079 11.3079 11.6045 11.6045 11.8455 11.8455 12.7865 12.7865 12.9085 12.9085 13.1600 13.1600 13.5797 13.5797 14.0433 14.0433 14.2650 14.2650 14.3806 14.3806 14.4916 14.4916 14.6842 14.6842 15.6112 15.6112 18.5598 18.5598 20.3842 20.3842 20.6326 20.6326 22.4039 22.4039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1615 ( 1945 PWs) bands (ev): 0.9577 0.9577 0.9825 0.9825 1.4002 1.4002 1.4205 1.4205 1.4427 1.4427 6.2769 6.2769 9.3665 9.3665 10.7435 10.7435 10.9703 10.9703 11.2110 11.2110 11.6255 11.6255 11.8367 11.8367 12.4358 12.4358 12.9095 12.9095 13.1020 13.1020 13.7091 13.7091 13.8770 13.8770 14.1461 14.1461 14.4249 14.4249 14.5632 14.5632 15.0271 15.0271 15.3669 15.3669 18.9306 18.9306 19.1737 19.1737 20.9514 20.9514 22.8928 22.8928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3230 ( 1960 PWs) bands (ev): 0.9704 0.9704 0.9860 0.9860 1.4063 1.4063 1.4370 1.4370 1.4513 1.4513 7.0033 7.0033 9.6682 9.6682 10.5694 10.5694 10.8631 10.8631 11.1091 11.1091 11.5889 11.5889 11.9971 11.9971 12.2309 12.2309 12.6890 12.6890 13.2013 13.2013 13.6885 13.6885 13.9434 13.9434 14.0886 14.0886 14.3372 14.3372 14.5608 14.5608 14.9536 14.9536 15.6172 15.6172 17.1877 17.1877 20.0563 20.0563 20.6552 20.6552 21.6883 21.6883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.4845 ( 1960 PWs) bands (ev): 0.9787 0.9787 0.9887 0.9887 1.4053 1.4053 1.4471 1.4471 1.4696 1.4696 8.0039 8.0039 9.4671 9.4671 10.1312 10.1312 10.7610 10.7610 11.0949 11.0949 11.3823 11.3823 12.3911 12.3911 12.5070 12.5070 12.7128 12.7128 13.1111 13.1111 13.7445 13.7445 13.9403 13.9403 14.0738 14.0738 14.3023 14.3023 14.6905 14.6905 14.7903 14.7903 15.4097 15.4097 16.7637 16.7637 18.3096 18.3096 21.0738 21.0738 22.5705 22.5705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 1924 PWs) bands (ev): 0.9564 0.9564 0.9885 0.9885 1.3951 1.3951 1.4333 1.4333 1.4434 1.4434 6.8621 6.8621 8.3289 8.3289 10.8994 10.8994 11.4111 11.4111 11.6251 11.6251 11.7378 11.7378 12.0129 12.0129 12.1124 12.1124 12.8484 12.8484 12.8560 12.8560 13.5054 13.5054 13.7910 13.7910 13.8552 13.8552 13.9507 13.9507 14.1412 14.1412 14.6543 14.6543 15.5939 15.5939 19.5786 19.5786 20.1243 20.1243 21.2055 21.2055 22.2111 22.2111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1615 ( 1954 PWs) bands (ev): 0.9624 0.9624 0.9871 0.9871 1.4049 1.4049 1.4281 1.4281 1.4456 1.4456 7.0507 7.0507 8.5954 8.5954 11.0268 11.0268 11.2573 11.2573 11.6195 11.6195 11.7886 11.7886 11.9662 11.9662 12.0740 12.0740 12.5906 12.5906 12.8189 12.8189 13.4096 13.4096 13.5136 13.5136 14.0503 14.0503 14.1945 14.1945 14.3410 14.3410 14.6965 14.6965 15.2994 15.2994 19.6317 19.6317 20.1253 20.1253 21.5748 21.5748 21.7133 21.7133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3230 ( 1952 PWs) bands (ev): 0.9738 0.9738 0.9838 0.9838 1.4083 1.4083 1.4353 1.4353 1.4549 1.4549 7.5680 7.5680 9.2695 9.2695 10.7884 10.7884 11.1878 11.1878 11.4523 11.4523 11.7597 11.7597 12.0477 12.0477 12.1632 12.1632 12.5173 12.5173 12.5443 12.5443 13.4128 13.4128 13.5717 13.5717 14.0872 14.0872 14.2010 14.2010 14.4936 14.4936 14.8284 14.8284 15.0949 15.0949 18.1668 18.1668 19.0640 19.0640 21.4839 21.4839 21.7318 21.7318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.4845 ( 1958 PWs) bands (ev): 0.9747 0.9747 0.9863 0.9863 1.4011 1.4011 1.4440 1.4440 1.4724 1.4724 8.1928 8.1928 9.8863 9.8863 10.1536 10.1536 11.0945 11.0945 11.3204 11.3204 11.7978 11.7978 12.1734 12.1734 12.3417 12.3417 12.5395 12.5395 12.5851 12.5851 13.6054 13.6054 13.8217 13.8217 13.8857 13.8857 14.1913 14.1913 14.3363 14.3363 14.7794 14.7794 15.5728 15.5728 16.7373 16.7373 17.2107 17.2107 22.0129 22.0129 23.1620 23.1620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 1941 PWs) bands (ev): 0.9464 0.9464 0.9721 0.9721 1.3882 1.3882 1.4057 1.4057 1.4351 1.4351 5.4578 5.4578 9.6127 9.6127 10.6463 10.6463 10.8336 10.8336 10.8630 10.8630 11.4625 11.4625 11.8270 11.8270 12.8741 12.8741 13.2558 13.2558 13.5240 13.5240 13.9287 13.9287 14.3152 14.3152 14.4375 14.4375 14.7728 14.7728 14.9923 14.9923 15.1246 15.1246 15.5487 15.5487 17.2527 17.2527 19.3942 19.3942 21.3289 21.3289 22.8652 22.8652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1615 ( 1946 PWs) bands (ev): 0.9528 0.9528 0.9772 0.9772 1.3969 1.3969 1.4105 1.4105 1.4399 1.4399 5.7386 5.7386 9.6904 9.6904 10.6008 10.6008 10.8538 10.8538 10.9714 10.9714 11.3999 11.3999 11.7663 11.7663 12.5618 12.5618 13.1026 13.1026 13.6792 13.6792 13.9928 13.9928 14.1860 14.1860 14.3746 14.3746 14.4607 14.4607 14.8261 14.8261 15.5472 15.5472 16.0313 16.0313 17.4981 17.4981 18.0877 18.0877 21.8283 21.8283 22.7676 22.7676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3230 ( 1956 PWs) bands (ev): 0.9676 0.9676 0.9871 0.9871 1.4042 1.4042 1.4374 1.4374 1.4480 1.4480 6.5406 6.5406 9.7852 9.7852 10.2859 10.2859 10.7242 10.7242 11.0050 11.0050 11.2748 11.2748 12.0449 12.0449 12.5522 12.5522 13.0052 13.0052 13.3412 13.3412 13.8371 13.8371 14.0003 14.0003 14.2564 14.2564 14.5306 14.5306 14.7232 14.7232 15.5394 15.5394 16.1152 16.1152 17.5975 17.5975 18.1041 18.1041 21.0528 21.0528 22.8784 22.8784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9841 0.9841 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.4845 ( 1970 PWs) bands (ev): 0.9827 0.9827 0.9905 0.9905 1.4089 1.4089 1.4516 1.4516 1.4643 1.4643 7.7226 7.7226 9.0667 9.0667 10.1465 10.1465 10.4989 10.4989 11.0288 11.0288 11.1373 11.1373 12.5394 12.5394 12.7575 12.7575 12.9432 12.9432 13.1641 13.1641 13.7974 13.7974 13.9276 13.9276 14.2281 14.2281 14.4415 14.4415 14.7923 14.7923 14.9493 14.9493 15.5801 15.5801 18.7225 18.7225 18.9613 18.9613 19.9236 19.9236 20.7247 20.7247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 1952 PWs) bands (ev): 0.9592 0.9592 0.9842 0.9842 1.4010 1.4010 1.4262 1.4262 1.4413 1.4413 6.2896 6.2896 9.4353 9.4353 10.5718 10.5718 11.0360 11.0360 11.2019 11.2019 11.4627 11.4627 12.0268 12.0268 12.3003 12.3003 12.6645 12.6645 13.2685 13.2685 13.7542 13.7542 13.9422 13.9422 14.1487 14.1487 14.3754 14.3754 14.5073 14.5073 14.7412 14.7412 15.4183 15.4183 17.7062 17.7062 19.8581 19.8581 21.1195 21.1195 22.6675 22.6675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1615 ( 1950 PWs) bands (ev): 0.9618 0.9618 0.9860 0.9860 1.4067 1.4067 1.4238 1.4238 1.4452 1.4452 6.5362 6.5362 9.5247 9.5247 10.6222 10.6222 10.9682 10.9682 11.2779 11.2779 11.4608 11.4608 11.9832 11.9832 12.2133 12.2133 12.6384 12.6384 13.1505 13.1505 13.7522 13.7522 13.9739 13.9739 14.0821 14.0821 14.3165 14.3165 14.4675 14.4675 15.0702 15.0702 15.4631 15.4631 17.9696 17.9696 19.4004 19.4004 20.3281 20.3281 22.6237 22.6237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3230 ( 1961 PWs) bands (ev): 0.9677 0.9677 0.9874 0.9874 1.4039 1.4039 1.4391 1.4391 1.4511 1.4511 7.2024 7.2024 9.5820 9.5820 10.4920 10.4920 10.9770 10.9770 11.3962 11.3962 11.5533 11.5533 11.9476 11.9476 12.2384 12.2384 12.6915 12.6915 12.9300 12.9300 13.7157 13.7157 13.9427 13.9427 14.0829 14.0829 14.2019 14.2019 14.5047 14.5047 15.2710 15.2710 15.8892 15.8892 17.2637 17.2637 18.6564 18.6564 20.2733 20.2733 21.8312 21.8312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.4845 ( 1961 PWs) bands (ev): 0.9746 0.9746 0.9848 0.9848 1.3991 1.3991 1.4458 1.4458 1.4666 1.4666 7.9878 7.9878 9.4535 9.4535 10.1305 10.1305 10.9006 10.9006 11.4086 11.4086 11.7436 11.7436 12.0294 12.0294 12.5094 12.5094 12.7483 12.7483 13.0633 13.0633 13.6445 13.6445 13.8995 13.8995 14.0854 14.0854 14.2866 14.2866 14.7420 14.7420 15.0748 15.0748 15.5237 15.5237 16.8502 16.8502 18.1417 18.1417 19.8243 19.8243 21.6885 21.6885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 1948 PWs) bands (ev): 0.9645 0.9645 0.9913 0.9913 1.4060 1.4060 1.4366 1.4366 1.4460 1.4460 7.1209 7.1209 8.5117 8.5117 10.9707 10.9707 11.1210 11.1210 11.5017 11.5017 11.6264 11.6264 11.7628 11.7628 12.0291 12.0291 12.8392 12.8392 13.1460 13.1460 13.5192 13.5192 13.6080 13.6080 13.9646 13.9646 14.0960 14.0960 14.3536 14.3536 14.5752 14.5752 15.3880 15.3880 17.9386 17.9386 19.3613 19.3613 22.3835 22.3835 22.7851 22.7851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1615 ( 1956 PWs) bands (ev): 0.9666 0.9666 0.9899 0.9899 1.4119 1.4119 1.4296 1.4296 1.4485 1.4485 7.2871 7.2871 8.7649 8.7649 10.7350 10.7350 11.1660 11.1660 11.5972 11.5972 11.6971 11.6971 11.8116 11.8116 12.1129 12.1129 12.5760 12.5760 12.8167 12.8167 13.6962 13.6962 13.8495 13.8495 13.9570 13.9570 14.1212 14.1212 14.3812 14.3812 14.6158 14.6158 15.3116 15.3116 18.2752 18.2752 19.7177 19.7177 20.3943 20.3943 21.9866 21.9866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.3230 ( 1954 PWs) bands (ev): 0.9700 0.9700 0.9856 0.9856 1.4052 1.4052 1.4373 1.4373 1.4544 1.4544 7.6937 7.6937 9.3739 9.3739 10.3646 10.3646 11.2132 11.2132 11.6418 11.6418 11.7505 11.7505 11.9912 11.9912 12.2898 12.2898 12.4503 12.4503 12.6199 12.6199 13.5823 13.5823 13.8198 13.8198 14.1150 14.1150 14.1973 14.1973 14.4238 14.4238 14.9184 14.9184 15.2629 15.2629 18.2522 18.2522 18.8192 18.8192 19.1920 19.1920 21.1936 21.1936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.4845 ( 1958 PWs) bands (ev): 0.9703 0.9703 0.9818 0.9818 1.3943 1.3943 1.4426 1.4426 1.4686 1.4686 8.0580 8.0580 9.8930 9.8930 10.2075 10.2075 10.9419 10.9419 11.5647 11.5647 11.8716 11.8716 12.1205 12.1205 12.4701 12.4701 12.6967 12.6967 12.8710 12.8710 13.4296 13.4296 13.9507 13.9507 14.0162 14.0162 14.2632 14.2632 14.6056 14.6056 14.9264 14.9264 15.4972 15.4972 16.6489 16.6489 16.9715 16.9715 20.2934 20.2934 22.4210 22.4210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 1950 PWs) bands (ev): 0.9739 0.9739 0.9924 0.9924 1.4190 1.4190 1.4360 1.4360 1.4500 1.4500 7.0574 7.0574 9.7685 9.7685 9.9943 9.9943 11.0837 11.0837 11.2503 11.2503 11.3511 11.3511 11.8031 11.8031 12.0031 12.0031 12.7829 12.7829 13.3186 13.3186 13.7238 13.7238 13.8823 13.8823 13.9452 13.9452 14.0701 14.0701 14.4083 14.4083 14.5596 14.5596 15.1065 15.1065 17.5243 17.5243 18.2469 18.2469 22.4265 22.4265 24.0344 24.0344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1615 ( 1961 PWs) bands (ev): 0.9712 0.9712 0.9915 0.9915 1.4191 1.4191 1.4303 1.4303 1.4510 1.4510 7.2498 7.2498 9.7210 9.7210 10.0445 10.0445 10.9868 10.9868 11.2971 11.2971 11.5279 11.5279 11.8485 11.8485 12.1997 12.1997 12.6409 12.6409 13.1559 13.1559 13.6347 13.6347 13.8284 13.8284 14.0445 14.0445 14.1993 14.1993 14.3780 14.3780 14.8462 14.8462 15.3382 15.3382 17.5075 17.5075 18.4872 18.4872 20.3518 20.3518 23.6611 23.6611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3230 ( 1965 PWs) bands (ev): 0.9664 0.9664 0.9861 0.9861 1.4011 1.4011 1.4422 1.4422 1.4505 1.4505 7.6573 7.6573 9.4623 9.4623 10.6211 10.6211 10.6622 10.6622 11.4175 11.4175 11.8600 11.8600 12.0467 12.0467 12.4700 12.4700 12.5937 12.5937 13.0796 13.0796 13.4096 13.4096 13.9115 13.9115 14.1067 14.1067 14.2101 14.2101 14.4746 14.4746 15.3698 15.3698 15.8964 15.8964 17.3292 17.3292 17.4514 17.4514 19.6844 19.6844 21.3949 21.3950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.4845 ( 1959 PWs) bands (ev): 0.9661 0.9661 0.9763 0.9763 1.3868 1.3868 1.4416 1.4416 1.4637 1.4637 7.8802 7.8802 9.6704 9.6704 10.1635 10.1635 11.0259 11.0259 11.5585 11.5585 12.0953 12.0953 12.3575 12.3575 12.6177 12.6177 12.8670 12.8670 13.2269 13.2269 13.3694 13.3694 13.9069 13.9069 14.1998 14.1998 14.3308 14.3308 14.6954 14.6954 15.3142 15.3142 15.6596 15.6596 16.5656 16.5656 17.0310 17.0310 19.5614 19.5614 19.9570 19.9570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 1968 PWs) bands (ev): 0.9800 0.9800 0.9972 0.9972 1.4256 1.4256 1.4399 1.4399 1.4579 1.4579 7.8656 7.8656 8.9008 8.9008 10.1733 10.1733 11.0593 11.0593 11.3100 11.3100 11.5421 11.5421 11.6282 11.6282 11.9808 11.9808 13.0763 13.0763 13.2852 13.2852 13.5211 13.5211 13.5738 13.5738 13.8235 13.8235 14.0595 14.0595 14.2784 14.2784 14.4901 14.4901 14.9679 14.9679 17.4443 17.4443 17.9021 17.9021 23.6169 23.6169 23.9807 23.9807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1615 ( 1962 PWs) bands (ev): 0.9766 0.9766 0.9936 0.9936 1.4251 1.4251 1.4331 1.4331 1.4548 1.4548 7.9251 7.9251 9.1429 9.1429 9.9573 9.9573 11.1160 11.1160 11.3530 11.3530 11.5651 11.5651 11.7466 11.7466 12.3332 12.3332 12.8397 12.8397 12.9431 12.9431 13.5544 13.5544 13.8654 13.8654 14.0200 14.0200 14.1431 14.1431 14.3136 14.3136 14.5184 14.5184 15.1957 15.1957 17.4681 17.4681 17.9443 17.9443 21.1824 21.1824 22.7012 22.7012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.3230 ( 1956 PWs) bands (ev): 0.9681 0.9681 0.9833 0.9833 1.4006 1.4006 1.4419 1.4419 1.4516 1.4516 7.9157 7.9157 9.6483 9.6483 10.0262 10.0262 10.7041 10.7041 11.6969 11.6969 11.9142 11.9142 12.1675 12.1675 12.5329 12.5329 12.7577 12.7577 13.0514 13.0514 13.3277 13.3277 14.0329 14.0329 14.1176 14.1176 14.2241 14.2241 14.6096 14.6096 14.9297 14.9297 15.4647 15.4647 17.2496 17.2496 17.6053 17.6053 19.2814 19.2814 20.7071 20.7071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.4845 ( 1962 PWs) bands (ev): 0.9618 0.9618 0.9718 0.9718 1.3807 1.3807 1.4388 1.4388 1.4636 1.4636 7.8080 7.8080 9.9097 9.9097 10.3102 10.3102 10.5118 10.5118 11.9989 11.9989 12.3687 12.3687 12.4835 12.4835 12.6881 12.6881 12.9250 12.9250 13.2771 13.2771 13.6579 13.6579 13.9946 13.9946 14.1067 14.1067 14.3600 14.3600 14.8766 14.8766 15.1886 15.1886 15.4146 15.4146 16.1704 16.1704 16.3439 16.3439 19.1209 19.1209 20.5695 20.5695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5160 0.5160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 1992 PWs) bands (ev): 0.9867 0.9867 1.0006 1.0006 1.4334 1.4334 1.4412 1.4412 1.4662 1.4662 8.8676 8.8676 9.0802 9.0802 9.1173 9.1173 10.9103 10.9103 11.3046 11.3046 11.4794 11.4794 11.7971 11.7971 12.0897 12.0897 13.2547 13.2547 13.3670 13.3670 13.3981 13.3981 13.4287 13.4287 13.6587 13.6587 13.8615 13.8615 14.1537 14.1537 14.5136 14.5136 14.7098 14.7098 17.5026 17.5026 17.6075 17.6075 23.5165 23.5165 25.4143 25.4143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1615 ( 1972 PWs) bands (ev): 0.9828 0.9828 0.9940 0.9940 1.4295 1.4295 1.4371 1.4371 1.4580 1.4580 8.5204 8.5204 9.3440 9.3440 9.3775 9.3775 10.9475 10.9475 11.3078 11.3078 11.5475 11.5475 11.6724 11.6724 12.7701 12.7701 12.9365 12.9365 13.0531 13.0531 13.2590 13.2590 13.8812 13.8812 13.9290 13.9290 14.1176 14.1176 14.1454 14.1454 14.4855 14.4855 14.9906 14.9906 17.3865 17.3865 17.4736 17.4736 21.9936 21.9936 23.3016 23.3025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.3230 ( 1972 PWs) bands (ev): 0.9702 0.9702 0.9789 0.9789 1.3989 1.3989 1.4449 1.4449 1.4490 1.4490 8.0012 8.0012 9.9330 9.9330 9.9333 9.9333 10.3089 10.3089 11.8178 11.8178 11.9568 11.9568 12.5111 12.5111 12.6226 12.6226 12.8571 12.8571 12.9704 12.9704 13.4187 13.4187 14.1257 14.1257 14.2706 14.2706 14.2937 14.2937 14.4788 14.4788 14.8065 14.8065 15.3916 15.3916 16.8615 16.8615 16.8690 16.8690 20.2043 20.2043 20.8986 20.8986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.4845 ( 1972 PWs) bands (ev): 0.9574 0.9574 0.9665 0.9665 1.3738 1.3738 1.4363 1.4363 1.4623 1.4623 7.6949 7.6949 9.9390 9.9390 10.2548 10.2548 10.3448 10.3448 12.3922 12.3922 12.4413 12.4413 12.8932 12.8932 13.0025 13.0025 13.1300 13.1300 13.4742 13.4742 13.7604 13.7604 14.0990 14.0990 14.2196 14.2196 14.3384 14.3384 14.4564 14.4564 15.4046 15.4046 15.4085 15.4085 15.8365 15.8365 15.8973 15.8973 18.9998 18.9998 19.7217 19.7217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.1712 ev ! total energy = -424.22119081 Ry Harris-Foulkes estimate = -424.22119081 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -73.91248211 Ry hartree contribution = 96.21799015 Ry xc contribution = -135.85722976 Ry ewald contribution = -310.66941989 Ry smearing contrib. (-TS) = -0.00004920 Ry convergence has been achieved in 9 iterations Writing output data file GaCuPt2.save init_run : 1.19s CPU 1.30s WALL ( 1 calls) electrons : 30.69s CPU 31.78s WALL ( 1 calls) Called by init_run: wfcinit : 0.88s CPU 0.93s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 25.00s CPU 25.88s WALL ( 10 calls) sum_band : 4.82s CPU 4.90s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.03s WALL ( 10 calls) newd : 0.88s CPU 0.90s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 840 calls) cegterg : 24.03s CPU 24.51s WALL ( 400 calls) Called by sum_band: sum_band:bec : 1.64s CPU 1.68s WALL ( 400 calls) addusdens : 0.65s CPU 0.65s WALL ( 10 calls) Called by *egterg: h_psi : 12.72s CPU 13.17s WALL ( 1642 calls) s_psi : 1.41s CPU 1.27s WALL ( 1642 calls) g_psi : 0.02s CPU 0.03s WALL ( 1202 calls) cdiaghg : 8.70s CPU 8.81s WALL ( 1562 calls) cegterg:over : 0.66s CPU 0.69s WALL ( 1202 calls) cegterg:upda : 0.51s CPU 0.47s WALL ( 1202 calls) cegterg:last : 0.20s CPU 0.19s WALL ( 400 calls) cdiaghg:chol : 0.50s CPU 0.49s WALL ( 1562 calls) cdiaghg:inve : 0.27s CPU 0.31s WALL ( 1562 calls) cdiaghg:para : 0.50s CPU 0.50s WALL ( 3124 calls) Called by h_psi: h_psi:vloc : 10.17s CPU 10.50s WALL ( 1642 calls) h_psi:vnl : 2.54s CPU 2.64s WALL ( 1642 calls) add_vuspsi : 1.36s CPU 1.47s WALL ( 1642 calls) General routines calbec : 1.51s CPU 1.51s WALL ( 2042 calls) fft : 0.10s CPU 0.09s WALL ( 304 calls) ffts : 0.00s CPU 0.01s WALL ( 80 calls) fftw : 11.06s CPU 11.40s WALL ( 276912 calls) interpolate : 0.02s CPU 0.03s WALL ( 80 calls) Parallel routines fft_scatter : 5.54s CPU 5.77s WALL ( 277296 calls) PWSCF : 35.70s CPU 39.78s WALL This run was terminated on: 17:44:25 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=