Program PWSCF v.5.1.1 starts on 16Jul2015 at 16:14:58 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Co.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 33 19 5 1131 486 81 Max 34 20 6 1140 502 86 Sum 1083 625 191 36377 15755 2695 bravais-lattice index = 14 lattice parameter (alat) = 5.1949 a.u. unit-cell volume = 374.6554 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 321.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.194857 celldm(2)= 1.575846 celldm(3)= 1.695889 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 1.575846 0.000000 ) a(3) = ( 0.000000 0.000000 1.695889 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.634580 -0.000000 ) b(3) = ( 0.000000 0.000000 0.589661 ) PseudoPot. # 1 for Co read from file: /home/autes/Pseudo/Co.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6e843fd57bb34a371311d5dc8eddf880 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1193 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 N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Co 9.00 58.93320 Co( 1.00) N 5.00 14.00670 N( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) 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 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7879229 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8479447 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7879229 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8479447 ) 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 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7879229 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8479447 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7879229 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8479447 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 i 5 s_v -s_v 6 -6 s_v'-s_v' 7 -7 s_v''-s_v' 8 -8 -E -1 -i -5 Cartesian axes number of k points= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.1179322), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.2358644), wk = 0.0100000 k( 4) = ( 0.0000000 0.1269160 -0.0000000), wk = 0.0100000 k( 5) = ( 0.0000000 0.1269160 0.1179322), wk = 0.0200000 k( 6) = ( 0.0000000 0.1269160 0.2358644), wk = 0.0200000 k( 7) = ( 0.0000000 0.2538319 -0.0000000), wk = 0.0100000 k( 8) = ( 0.0000000 0.2538319 0.1179322), wk = 0.0200000 k( 9) = ( 0.0000000 0.2538319 0.2358644), wk = 0.0200000 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0100000 k( 11) = ( 0.1250000 -0.0000000 0.1179322), wk = 0.0200000 k( 12) = ( 0.1250000 -0.0000000 0.2358644), wk = 0.0200000 k( 13) = ( 0.1250000 0.1269160 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1250000 0.1269160 0.1179322), wk = 0.0400000 k( 15) = ( 0.1250000 0.1269160 0.2358644), wk = 0.0400000 k( 16) = ( 0.1250000 0.2538319 -0.0000000), wk = 0.0200000 k( 17) = ( 0.1250000 0.2538319 0.1179322), wk = 0.0400000 k( 18) = ( 0.1250000 0.2538319 0.2358644), wk = 0.0400000 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0100000 k( 20) = ( 0.2500000 -0.0000000 0.1179322), wk = 0.0200000 k( 21) = ( 0.2500000 -0.0000000 0.2358644), wk = 0.0200000 k( 22) = ( 0.2500000 0.1269160 -0.0000000), wk = 0.0200000 k( 23) = ( 0.2500000 0.1269160 0.1179322), wk = 0.0400000 k( 24) = ( 0.2500000 0.1269160 0.2358644), wk = 0.0400000 k( 25) = ( 0.2500000 0.2538319 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2500000 0.2538319 0.1179322), wk = 0.0400000 k( 27) = ( 0.2500000 0.2538319 0.2358644), wk = 0.0400000 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0100000 k( 29) = ( 0.3750000 -0.0000000 0.1179322), wk = 0.0200000 k( 30) = ( 0.3750000 -0.0000000 0.2358644), wk = 0.0200000 k( 31) = ( 0.3750000 0.1269160 -0.0000000), wk = 0.0200000 k( 32) = ( 0.3750000 0.1269160 0.1179322), wk = 0.0400000 k( 33) = ( 0.3750000 0.1269160 0.2358644), wk = 0.0400000 k( 34) = ( 0.3750000 0.2538319 -0.0000000), wk = 0.0200000 k( 35) = ( 0.3750000 0.2538319 0.1179322), wk = 0.0400000 k( 36) = ( 0.3750000 0.2538319 0.2358644), wk = 0.0400000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0050000 k( 38) = ( -0.5000000 0.0000000 0.1179322), wk = 0.0100000 k( 39) = ( -0.5000000 0.0000000 0.2358644), wk = 0.0100000 k( 40) = ( -0.5000000 0.1269160 0.0000000), wk = 0.0100000 k( 41) = ( -0.5000000 0.1269160 0.1179322), wk = 0.0200000 k( 42) = ( -0.5000000 0.1269160 0.2358644), wk = 0.0200000 k( 43) = ( -0.5000000 0.2538319 0.0000000), wk = 0.0100000 k( 44) = ( -0.5000000 0.2538319 0.1179322), wk = 0.0200000 k( 45) = ( -0.5000000 0.2538319 0.2358644), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0100000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0100000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0200000 k( 10) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0100000 k( 11) = ( 0.1250000 0.0000000 0.2000000), wk = 0.0200000 k( 12) = ( 0.1250000 0.0000000 0.4000000), wk = 0.0200000 k( 13) = ( 0.1250000 0.2000000 0.0000000), wk = 0.0200000 k( 14) = ( 0.1250000 0.2000000 0.2000000), wk = 0.0400000 k( 15) = ( 0.1250000 0.2000000 0.4000000), wk = 0.0400000 k( 16) = ( 0.1250000 0.4000000 0.0000000), wk = 0.0200000 k( 17) = ( 0.1250000 0.4000000 0.2000000), wk = 0.0400000 k( 18) = ( 0.1250000 0.4000000 0.4000000), wk = 0.0400000 k( 19) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0100000 k( 20) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0200000 k( 21) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0200000 k( 22) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0200000 k( 23) = ( 0.2500000 0.2000000 0.2000000), wk = 0.0400000 k( 24) = ( 0.2500000 0.2000000 0.4000000), wk = 0.0400000 k( 25) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0200000 k( 26) = ( 0.2500000 0.4000000 0.2000000), wk = 0.0400000 k( 27) = ( 0.2500000 0.4000000 0.4000000), wk = 0.0400000 k( 28) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0100000 k( 29) = ( 0.3750000 0.0000000 0.2000000), wk = 0.0200000 k( 30) = ( 0.3750000 0.0000000 0.4000000), wk = 0.0200000 k( 31) = ( 0.3750000 0.2000000 0.0000000), wk = 0.0200000 k( 32) = ( 0.3750000 0.2000000 0.2000000), wk = 0.0400000 k( 33) = ( 0.3750000 0.2000000 0.4000000), wk = 0.0400000 k( 34) = ( 0.3750000 0.4000000 0.0000000), wk = 0.0200000 k( 35) = ( 0.3750000 0.4000000 0.2000000), wk = 0.0400000 k( 36) = ( 0.3750000 0.4000000 0.4000000), wk = 0.0400000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0050000 k( 38) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0100000 k( 39) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0100000 k( 40) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0100000 k( 41) = ( -0.5000000 0.2000000 0.2000000), wk = 0.0200000 k( 42) = ( -0.5000000 0.2000000 0.4000000), wk = 0.0200000 k( 43) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0100000 k( 44) = ( -0.5000000 0.4000000 0.2000000), wk = 0.0200000 k( 45) = ( -0.5000000 0.4000000 0.4000000), wk = 0.0200000 Dense grid: 36377 G-vectors FFT dimensions: ( 30, 48, 54) Smooth grid: 15755 G-vectors FFT dimensions: ( 24, 36, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 142, 56) NL pseudopotentials 0.18 Mb ( 71, 164) Each V/rho on FFT grid 0.04 Mb ( 2880) Each G-vector array 0.01 Mb ( 1133) G-vector shells 0.00 Mb ( 583) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.49 Mb ( 142, 224) Each subspace H/S matrix 0.77 Mb ( 224, 224) Each matrix 0.28 Mb ( 164, 2, 56) Arrays for rho mixing 0.35 Mb ( 2880, 8) Initial potential from superposition of free atoms starting charge 45.99885, renormalised to 46.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 39.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.38E-04, avg # of iterations = 2.4 total cpu time spent up to now is 14.8 secs total energy = -345.39275460 Ry Harris-Foulkes estimate = -345.50226979 Ry estimated scf accuracy < 0.28379379 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.17E-04, avg # of iterations = 2.1 total cpu time spent up to now is 19.5 secs total energy = -345.42524523 Ry Harris-Foulkes estimate = -345.44075692 Ry estimated scf accuracy < 0.04943240 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 2.5 total cpu time spent up to now is 24.6 secs total energy = -345.42820895 Ry Harris-Foulkes estimate = -345.43467336 Ry estimated scf accuracy < 0.03099463 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.74E-05, avg # of iterations = 2.0 total cpu time spent up to now is 29.9 secs total energy = -345.42603275 Ry Harris-Foulkes estimate = -345.43728682 Ry estimated scf accuracy < 0.18261576 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.74E-05, avg # of iterations = 2.0 total cpu time spent up to now is 35.0 secs total energy = -345.43113092 Ry Harris-Foulkes estimate = -345.43164433 Ry estimated scf accuracy < 0.00282469 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-06, avg # of iterations = 1.2 total cpu time spent up to now is 39.0 secs total energy = -345.43123326 Ry Harris-Foulkes estimate = -345.43130290 Ry estimated scf accuracy < 0.00076898 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-06, avg # of iterations = 2.2 total cpu time spent up to now is 44.0 secs total energy = -345.43123844 Ry Harris-Foulkes estimate = -345.43132198 Ry estimated scf accuracy < 0.00094791 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-06, avg # of iterations = 1.1 total cpu time spent up to now is 47.9 secs total energy = -345.43127898 Ry Harris-Foulkes estimate = -345.43129445 Ry estimated scf accuracy < 0.00007142 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-07, avg # of iterations = 1.8 total cpu time spent up to now is 52.1 secs total energy = -345.43128171 Ry Harris-Foulkes estimate = -345.43128573 Ry estimated scf accuracy < 0.00001219 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.65E-08, avg # of iterations = 2.4 total cpu time spent up to now is 57.5 secs total energy = -345.43128431 Ry Harris-Foulkes estimate = -345.43128504 Ry estimated scf accuracy < 0.00000481 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 1.1 total cpu time spent up to now is 61.4 secs total energy = -345.43128475 Ry Harris-Foulkes estimate = -345.43128472 Ry estimated scf accuracy < 0.00000017 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.79E-10, avg # of iterations = 3.1 total cpu time spent up to now is 67.3 secs total energy = -345.43128480 Ry Harris-Foulkes estimate = -345.43128481 Ry estimated scf accuracy < 0.00000031 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.79E-10, avg # of iterations = 2.0 total cpu time spent up to now is 71.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1965 PWs) bands (ev): -4.1886 -4.1886 -2.7503 -2.7503 5.7218 5.7218 5.7341 5.7341 7.3554 7.3554 7.3748 7.3748 7.8615 7.8615 8.9993 8.9993 9.3762 9.3762 10.1611 10.1611 11.8942 11.8942 11.9272 11.9272 12.0983 12.0983 12.1009 12.1009 12.1505 12.1505 12.1682 12.1682 12.2351 12.2351 12.4716 12.4716 12.6016 12.6016 13.5444 13.5444 13.6212 13.6212 13.7196 13.7196 13.7694 13.7694 13.9339 13.9339 14.4944 14.4944 14.6448 14.6448 14.8846 14.8846 15.5072 15.5072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2147 0.2147 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1179 ( 1967 PWs) bands (ev): -4.0616 -4.0616 -2.8989 -2.8989 5.8140 5.8140 5.9147 5.9147 7.0525 7.0525 7.4980 7.4980 7.6602 7.6602 9.0703 9.0703 9.3342 9.3342 10.2276 10.2276 11.7447 11.7447 11.7769 11.7769 12.0041 12.0041 12.0932 12.0932 12.2009 12.2009 12.2981 12.2981 12.3515 12.3515 12.4179 12.4179 12.7544 12.7544 13.3120 13.3120 13.3549 13.3549 13.5491 13.5491 13.6270 13.6270 13.9415 13.9415 14.5533 14.5533 14.9322 14.9322 15.2494 15.2494 15.9827 15.9827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1353 0.1353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2359 ( 1995 PWs) bands (ev): -3.7196 -3.7196 -3.2760 -3.2760 6.0704 6.0704 6.4076 6.4076 6.5456 6.5456 7.1161 7.1161 7.8839 7.8839 8.4579 8.4579 9.9262 9.9262 10.2951 10.2951 11.2317 11.2317 11.3195 11.3195 12.1337 12.1337 12.2519 12.2519 12.3878 12.3878 12.4475 12.4475 12.5118 12.5118 12.5880 12.5880 12.8447 12.8447 12.8989 12.8989 13.1709 13.1709 13.4640 13.4640 13.4783 13.4783 13.7078 13.7078 14.7586 14.7586 14.9384 14.9384 15.5541 15.5541 16.2844 16.2844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1269-0.0000 ( 1982 PWs) bands (ev): -4.0545 -4.0545 -2.8891 -2.8891 5.7883 5.7883 5.8525 5.8525 7.1901 7.1901 7.3519 7.3519 7.4901 7.4901 9.0449 9.0449 9.5323 9.5323 10.2912 10.2912 11.7436 11.7436 11.7643 11.7643 11.9737 11.9737 12.0211 12.0211 12.2553 12.2553 12.2725 12.2725 12.4125 12.4125 12.6646 12.6646 12.8551 12.8551 13.2005 13.2005 13.5805 13.5805 13.5969 13.5969 13.7513 13.7513 13.8186 13.8186 14.2773 14.2773 14.8304 14.8304 14.9307 14.9307 16.3610 16.3611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1269 0.1179 ( 1986 PWs) bands (ev): -3.9448 -3.9448 -3.0000 -3.0000 5.6282 5.6282 6.2294 6.2294 6.6975 6.6975 7.5227 7.5227 7.6080 7.6080 8.8503 8.8503 9.7251 9.7251 10.3622 10.3622 11.4776 11.4776 11.7525 11.7525 11.8875 11.8875 12.0443 12.0443 12.2355 12.2355 12.3409 12.3409 12.5746 12.5746 12.6261 12.6261 12.8957 12.8957 13.0642 13.0642 13.2506 13.2506 13.4882 13.4882 13.6659 13.6659 13.7460 13.7460 14.5662 14.5662 15.0428 15.0428 15.1565 15.1565 16.7062 16.7064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1269 0.2359 ( 1973 PWs) bands (ev): -3.6548 -3.6548 -3.2927 -3.2927 5.7245 5.7245 6.1094 6.1094 6.7801 6.7801 7.2934 7.2934 7.9373 7.9373 8.4034 8.4034 10.1246 10.1246 10.4235 10.4235 11.1923 11.1923 11.4117 11.4117 11.9951 11.9951 12.1122 12.1122 12.2677 12.2677 12.5205 12.5205 12.5981 12.5981 12.6811 12.6811 12.7678 12.7678 12.8136 12.8136 13.2009 13.2009 13.3991 13.3991 13.4920 13.4920 13.5224 13.5224 14.9042 14.9042 15.0787 15.0787 15.6741 15.6741 16.2609 16.2609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2538-0.0000 ( 1990 PWs) bands (ev): -3.6991 -3.6991 -3.2528 -3.2528 6.0079 6.0079 6.1186 6.1186 6.7266 6.7266 6.8021 6.8021 7.8550 7.8550 8.4170 8.4170 10.2783 10.2783 10.5422 10.5422 11.3443 11.3443 11.4056 11.4056 12.0274 12.0274 12.1882 12.1882 12.2473 12.2473 12.5527 12.5527 12.7021 12.7021 12.7443 12.7443 12.9041 12.9041 13.0566 13.0566 13.2514 13.2514 13.2886 13.2886 13.5669 13.5669 13.6578 13.6578 14.5339 14.5339 14.6891 14.6891 15.5316 15.5316 16.2628 16.2628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2538 0.1179 ( 1985 PWs) bands (ev): -3.6419 -3.6419 -3.2784 -3.2784 5.6618 5.6618 6.0264 6.0264 6.7442 6.7442 7.1804 7.1804 7.9188 7.9188 8.3789 8.3789 10.3757 10.3757 10.6220 10.6220 11.2496 11.2496 11.3938 11.3938 11.9289 11.9289 12.0964 12.0964 12.1835 12.1835 12.5242 12.5242 12.7025 12.7025 12.7557 12.7557 12.8191 12.8191 12.8734 12.8734 13.2690 13.2690 13.3305 13.3305 13.4633 13.4633 13.5756 13.5756 14.8042 14.8042 14.9180 14.9180 15.6634 15.6634 16.2507 16.2507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2538 0.2359 ( 1972 PWs) bands (ev): -3.5045 -3.5045 -3.3641 -3.3641 5.4672 5.4672 5.6118 5.6118 7.1426 7.1426 7.3350 7.3350 8.0794 8.0794 8.2585 8.2585 10.5580 10.5580 10.7093 10.7093 11.1356 11.1356 11.2679 11.2679 11.8735 11.8735 11.9428 11.9428 12.2077 12.2077 12.3662 12.3662 12.5660 12.5660 12.5893 12.5893 12.8364 12.8364 12.9687 12.9687 13.2837 13.2837 13.2995 13.2995 13.3336 13.3336 13.3944 13.3944 15.1677 15.1677 15.2257 15.2257 15.9362 15.9362 16.1587 16.1587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.0000 ( 1969 PWs) bands (ev): -4.0233 -4.0233 -2.6880 -2.6880 5.9301 5.9301 5.9368 5.9368 6.9801 6.9801 7.3921 7.3921 7.8580 7.8580 8.6463 8.6463 9.2470 9.2470 10.5635 10.5635 11.5962 11.5962 11.6227 11.6227 11.8103 11.8103 11.8819 11.8819 12.1976 12.1976 12.2746 12.2746 12.3473 12.3473 12.5846 12.5846 12.8872 12.8872 13.2813 13.2813 13.3458 13.3458 13.7336 13.7336 14.1362 14.1362 14.3443 14.3443 14.5029 14.5029 14.9432 14.9432 15.1672 15.1672 15.5301 15.5301 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 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1179 ( 1983 PWs) bands (ev): -3.9035 -3.9035 -2.8233 -2.8233 5.9659 5.9659 6.0889 6.0889 6.8223 6.8223 7.4701 7.4701 7.6525 7.6525 8.5717 8.5717 9.5114 9.5114 10.4794 10.4794 11.4146 11.4146 11.5613 11.5613 11.8082 11.8082 11.8663 11.8663 12.2787 12.2787 12.3286 12.3286 12.4343 12.4343 12.5774 12.5774 12.9222 12.9222 13.0988 13.0988 13.2920 13.2920 13.6316 13.6316 13.8607 13.8607 14.4585 14.4585 14.7041 14.7041 14.7858 14.7858 15.2541 15.2541 16.2122 16.2124 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 0.9835 0.9835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.2359 ( 1982 PWs) bands (ev): -3.5824 -3.5824 -3.1698 -3.1698 6.0987 6.0987 6.3221 6.3221 6.6724 6.6724 7.1729 7.1729 7.7916 7.7916 8.2408 8.2408 10.0382 10.0382 10.4081 10.4081 11.0780 11.0780 11.1050 11.1050 11.8995 11.8995 11.9498 11.9498 12.4312 12.4312 12.5172 12.5172 12.5623 12.5623 12.7227 12.7227 12.7517 12.7517 13.0840 13.0840 13.2743 13.2743 13.2983 13.2983 13.8175 13.8175 14.1828 14.1828 14.8089 14.8089 14.9344 14.9344 15.2890 15.2890 15.8694 15.8694 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1269-0.0000 ( 1974 PWs) bands (ev): -3.8972 -3.8972 -2.8147 -2.8147 5.9718 5.9718 6.0443 6.0443 6.9594 6.9594 7.2136 7.2136 7.5905 7.5905 8.5100 8.5100 9.6855 9.6855 10.5588 10.5588 11.4991 11.4991 11.6246 11.6246 11.8805 11.8805 11.8983 11.8983 12.1317 12.1317 12.2633 12.2633 12.4388 12.4388 12.8050 12.8050 12.9641 12.9641 13.0250 13.0250 13.2844 13.2844 13.6203 13.6203 13.9964 13.9964 14.2818 14.2818 14.6014 14.6014 14.8769 14.8769 14.9129 14.9129 16.2758 16.2758 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 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1269 0.1179 ( 1977 PWs) bands (ev): -3.7942 -3.7942 -2.9166 -2.9166 5.8361 5.8361 6.3340 6.3340 6.6244 6.6244 7.4228 7.4228 7.5472 7.5472 8.4175 8.4175 9.8664 9.8664 10.5464 10.5464 11.3926 11.3926 11.5511 11.5511 11.7043 11.7043 11.9756 11.9756 12.0998 12.0998 12.3625 12.3625 12.5071 12.5071 12.7866 12.7866 12.9054 12.9054 13.0391 13.0391 13.1839 13.1839 13.6221 13.6221 13.7328 13.7328 14.2742 14.2742 14.6886 14.6886 14.9835 14.9835 15.1324 15.1324 16.1895 16.1895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1269 0.2359 ( 1981 PWs) bands (ev): -3.5230 -3.5230 -3.1866 -3.1866 5.8797 5.8797 6.1582 6.1582 6.8030 6.8030 7.2544 7.2544 7.7653 7.7653 8.1398 8.1398 10.2419 10.2419 10.5223 10.5223 11.1119 11.1119 11.2768 11.2768 11.8784 11.8784 11.9205 11.9205 12.0326 12.0326 12.3519 12.3519 12.7023 12.7023 12.7860 12.7860 12.8663 12.8663 13.0560 13.0560 13.2257 13.2257 13.4025 13.4025 13.6453 13.6453 13.9529 13.9529 14.9649 14.9649 15.1067 15.1067 15.4095 15.4095 15.8751 15.8751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0635 0.0635 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2538-0.0000 ( 1972 PWs) bands (ev): -3.5642 -3.5642 -3.1494 -3.1494 6.1472 6.1472 6.3091 6.3091 6.6188 6.6188 6.8147 6.8147 7.7001 7.7001 8.1279 8.1279 10.3880 10.3880 10.7003 10.7003 11.2169 11.2169 11.2416 11.2416 12.0154 12.0154 12.1004 12.1004 12.1807 12.1807 12.4180 12.4180 12.5853 12.5853 12.6920 12.6920 12.9495 12.9495 13.0722 13.0722 13.2426 13.2426 13.4243 13.4243 13.7833 13.7833 13.8873 13.8873 14.6353 14.6353 14.7666 14.7666 15.3838 15.3838 15.9716 15.9716 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 0.9999 0.9999 0.8941 0.8941 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2538 0.1179 ( 1976 PWs) bands (ev): -3.5116 -3.5116 -3.1741 -3.1741 5.8579 5.8579 6.1626 6.1626 6.7232 6.7232 7.1564 7.1564 7.6854 7.6854 8.0654 8.0654 10.4969 10.4969 10.7698 10.7698 11.1501 11.1501 11.2897 11.2897 11.8300 11.8300 11.9560 11.9560 12.1375 12.1375 12.3294 12.3294 12.6469 12.6469 12.7503 12.7503 12.8762 12.8762 13.0850 13.0850 13.2079 13.2079 13.4975 13.4975 13.6253 13.6253 13.7738 13.7738 14.8720 14.8720 15.0214 15.0214 15.4723 15.4723 15.9492 15.9492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2538 0.2359 ( 1974 PWs) bands (ev): -3.3851 -3.3851 -3.2550 -3.2550 5.6803 5.6803 5.7943 5.7943 7.1198 7.1198 7.3557 7.3557 7.7014 7.7014 7.8990 7.8990 10.6975 10.6975 10.8647 10.8647 11.1051 11.1051 11.3220 11.3220 11.6578 11.6578 11.8073 11.8073 11.9333 11.9333 12.0067 12.0067 12.7737 12.7737 12.8713 12.8713 12.9843 12.9843 13.1112 13.1112 13.2878 13.2878 13.3459 13.3459 13.4517 13.4517 13.5654 13.5654 15.2363 15.2363 15.3143 15.3143 15.6623 15.6623 15.8478 15.8478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 1971 PWs) bands (ev): -3.5789 -3.5789 -2.5435 -2.5435 6.2149 6.2149 6.4480 6.4480 6.4778 6.4778 7.3869 7.3869 7.4356 7.4356 7.8295 7.8295 9.8039 9.8039 11.0272 11.0272 11.0556 11.0556 11.0961 11.0961 11.4413 11.4413 11.5543 11.5543 12.4051 12.4051 12.5431 12.5431 12.6594 12.6594 12.8512 12.8512 13.0813 13.0813 13.1837 13.1837 13.2726 13.2726 13.6180 13.6180 14.0507 14.0507 14.2832 14.2832 14.9970 14.9970 15.2569 15.2569 15.5471 15.5471 15.6331 15.6331 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1179 ( 1982 PWs) bands (ev): -3.4812 -3.4812 -2.6420 -2.6420 6.0277 6.0277 6.2276 6.2276 6.7388 6.7388 7.3734 7.3734 7.4984 7.4984 7.9685 7.9685 9.9621 9.9621 10.7511 10.7511 10.9221 10.9221 11.1807 11.1807 11.4421 11.4421 11.5604 11.5604 12.5009 12.5009 12.6137 12.6137 12.6871 12.6871 12.7493 12.7493 13.0286 13.0286 13.1761 13.1761 13.2612 13.2612 13.7084 13.7084 13.9714 13.9714 14.4315 14.4315 14.9723 14.9723 15.1822 15.1822 15.2260 15.2260 15.5372 15.5372 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 0.0171 0.0171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2359 ( 1978 PWs) bands (ev): -3.2232 -3.2232 -2.9017 -2.9017 5.8855 5.8855 5.9488 5.9488 7.0587 7.0587 7.2710 7.2710 7.7299 7.7299 7.9903 7.9903 10.3181 10.3181 10.5915 10.5915 10.7397 10.7397 10.8062 10.8062 11.5498 11.5498 11.5715 11.5715 12.5805 12.5805 12.6393 12.6393 12.7368 12.7368 12.8629 12.8629 12.9603 12.9603 13.2213 13.2213 13.4158 13.4158 13.5509 13.5509 14.0457 14.0457 14.5144 14.5144 14.6906 14.6906 14.9133 14.9133 15.1506 15.1506 15.3189 15.3189 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1269-0.0000 ( 1974 PWs) bands (ev): -3.4769 -3.4769 -2.6368 -2.6368 6.1470 6.1470 6.3842 6.3842 6.6350 6.6350 7.0741 7.0741 7.6398 7.6398 7.7108 7.7108 10.0787 10.0787 10.8140 10.8140 11.1148 11.1148 11.3054 11.3054 11.5458 11.5458 11.6586 11.6586 12.2492 12.2492 12.3235 12.3235 12.7306 12.7306 12.9147 12.9147 13.0892 13.0892 13.1893 13.1893 13.2271 13.2271 13.5311 13.5311 14.1035 14.1035 14.2286 14.2286 14.7210 14.7210 15.0980 15.0980 15.4673 15.4673 15.7089 15.7089 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1269 0.1179 ( 1971 PWs) bands (ev): -3.3943 -3.3943 -2.7131 -2.7131 6.0159 6.0159 6.3467 6.3467 6.6959 6.6959 7.1043 7.1043 7.5482 7.5482 7.8563 7.8563 10.2016 10.2016 10.7540 10.7540 11.0607 11.0607 11.1246 11.1246 11.5738 11.5738 11.6919 11.6919 12.2410 12.2410 12.3971 12.3971 12.7269 12.7269 12.9092 12.9092 13.0628 13.0628 13.1114 13.1114 13.2557 13.2557 13.6646 13.6646 13.9034 13.9034 14.4777 14.4777 14.6540 14.6540 15.0944 15.0944 15.3441 15.3441 15.6232 15.6232 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 0.7209 0.7209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1269 0.2359 ( 1967 PWs) bands (ev): -3.1793 -3.1793 -2.9181 -2.9181 5.9434 5.9434 6.0715 6.0715 6.9613 6.9613 7.1099 7.1099 7.6189 7.6189 7.8193 7.8193 10.4517 10.4517 10.6516 10.6516 10.9109 10.9109 10.9492 10.9492 11.5710 11.5710 11.6334 11.6334 12.2614 12.2614 12.4031 12.4031 12.8507 12.8507 12.9480 12.9480 12.9872 12.9872 13.2360 13.2360 13.3792 13.3792 13.6200 13.6200 13.8506 13.8506 14.2619 14.2619 14.8470 14.8470 15.0618 15.0618 15.2430 15.2430 15.3982 15.3982 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 0.9920 0.9920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2538-0.0000 ( 1989 PWs) bands (ev): -3.2113 -3.2113 -2.8889 -2.8889 6.1505 6.1505 6.2385 6.2385 6.7886 6.7886 6.8470 6.8470 7.5527 7.5527 7.7383 7.7383 10.5822 10.5822 10.9005 10.9005 11.0222 11.0222 11.0947 11.0947 11.8800 11.8800 12.0000 12.0000 12.0888 12.0888 12.1440 12.1440 12.5934 12.5934 12.8426 12.8426 13.0228 13.0228 13.1238 13.1238 13.3211 13.3211 13.4101 13.4101 13.9862 13.9862 14.3017 14.3017 14.5337 14.5337 14.8398 14.8398 15.4703 15.4703 15.6753 15.6753 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 0.0058 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2538 0.1179 ( 1982 PWs) bands (ev): -3.1719 -3.1719 -2.9102 -2.9102 6.1087 6.1087 6.2725 6.2725 6.7992 6.7992 6.8730 6.8730 7.4583 7.4583 7.6749 7.6749 10.6392 10.6392 10.8806 10.8806 11.0333 11.0333 11.1474 11.1474 11.7356 11.7356 11.8703 11.8703 12.0696 12.0696 12.1361 12.1361 12.7553 12.7553 12.8447 12.8447 13.0125 13.0125 13.0940 13.0940 13.2781 13.2781 13.5746 13.5746 13.8342 13.8342 14.1137 14.1137 14.7760 14.7760 15.0477 15.0477 15.4739 15.4739 15.6436 15.6436 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 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2538 0.2359 ( 1972 PWs) bands (ev): -3.0766 -3.0766 -2.9761 -2.9761 6.1174 6.1174 6.2176 6.2176 6.8536 6.8536 6.9024 6.9024 7.3983 7.3983 7.5043 7.5043 10.7308 10.7308 10.8099 10.8099 11.1476 11.1476 11.3263 11.3263 11.4296 11.4296 11.6274 11.6274 11.9934 11.9934 12.0437 12.0437 12.9018 12.9018 13.0262 13.0262 13.1138 13.1138 13.2249 13.2249 13.3825 13.3825 13.5143 13.5143 13.6298 13.6298 13.8024 13.8024 15.1501 15.1501 15.2774 15.2774 15.4418 15.4418 15.5307 15.5307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.0000 ( 1949 PWs) bands (ev): -3.0162 -3.0162 -2.4469 -2.4469 5.6022 5.6022 6.2058 6.2058 7.0060 7.0060 7.1219 7.1219 7.4374 7.4374 7.7472 7.7472 10.4451 10.4451 10.6713 10.6713 10.7682 10.7682 11.0100 11.0100 11.3181 11.3181 11.4431 11.4431 12.6997 12.6997 12.8835 12.8835 13.0590 13.0590 13.0844 13.0844 13.1454 13.1454 13.2654 13.2654 13.4255 13.4255 13.5090 13.5090 13.9635 13.9635 14.1921 14.1921 14.7909 14.7909 15.1042 15.1042 15.2970 15.2970 15.4170 15.4170 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 0.0302 0.0302 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1179 ( 1971 PWs) bands (ev): -2.9557 -2.9557 -2.4936 -2.4936 5.4747 5.4747 5.8463 5.8463 7.2508 7.2508 7.2705 7.2705 7.5402 7.5402 7.8611 7.8611 10.4767 10.4767 10.6071 10.6071 10.6643 10.6643 10.9032 10.9032 11.3290 11.3290 11.4675 11.4675 12.7458 12.7458 12.9213 12.9213 12.9720 12.9720 13.0859 13.0859 13.1363 13.1363 13.3900 13.3900 13.4828 13.4828 13.6067 13.6067 13.9128 13.9128 14.2994 14.2994 14.5917 14.5917 15.0993 15.0993 15.1870 15.1870 15.3495 15.3495 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 0.5646 0.5646 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.2359 ( 1952 PWs) bands (ev): -2.8024 -2.8024 -2.6247 -2.6247 5.3399 5.3399 5.4514 5.4514 7.3713 7.3713 7.3863 7.3863 7.8703 7.8703 8.0269 8.0269 10.4416 10.4416 10.4932 10.4932 10.6466 10.6466 10.7477 10.7477 11.3602 11.3602 11.4413 11.4413 12.7910 12.7910 12.8903 12.8903 13.1007 13.1007 13.1384 13.1384 13.1763 13.1763 13.4182 13.4182 13.6222 13.6222 13.6726 13.6726 13.9514 13.9514 14.1856 14.1856 14.4824 14.4824 14.7844 14.7844 15.1960 15.1960 15.2564 15.2564 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 0.0706 0.0706 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1269-0.0000 ( 1968 PWs) bands (ev): -2.9542 -2.9542 -2.4920 -2.4920 5.5719 5.5719 5.9996 5.9996 7.1302 7.1302 7.1494 7.1494 7.5623 7.5623 7.6305 7.6305 10.5943 10.5943 10.6924 10.6924 10.8774 10.8774 11.0900 11.0900 11.3658 11.3658 11.5370 11.5370 12.4706 12.4706 12.5651 12.5651 12.9980 12.9980 13.1459 13.1459 13.2795 13.2795 13.3409 13.3409 13.3746 13.3746 13.4093 13.4093 13.9293 13.9293 14.0876 14.0876 14.8717 14.8717 15.0639 15.0639 15.3521 15.3521 15.4430 15.4430 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 0.2781 0.2781 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1269 0.1179 ( 1969 PWs) bands (ev): -2.9051 -2.9051 -2.5303 -2.5303 5.4506 5.4506 5.9918 5.9918 7.0042 7.0042 7.2736 7.2736 7.5293 7.5293 7.8154 7.8154 10.5960 10.5960 10.6901 10.6901 10.8263 10.8263 10.9010 10.9010 11.4329 11.4329 11.5831 11.5831 12.4569 12.4569 12.6161 12.6161 13.0780 13.0780 13.1196 13.1196 13.1614 13.1614 13.3510 13.3510 13.4228 13.4228 13.5759 13.5759 13.8640 13.8640 14.2533 14.2533 14.6382 14.6382 15.1119 15.1119 15.2878 15.2878 15.3539 15.3539 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 0.9790 0.9790 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1269 0.2359 ( 1960 PWs) bands (ev): -2.7809 -2.7809 -2.6370 -2.6370 5.4336 5.4336 5.6749 5.6749 7.2370 7.2370 7.3194 7.3194 7.6096 7.6096 7.8178 7.8178 10.5972 10.5972 10.6383 10.6383 10.7518 10.7518 10.7657 10.7657 11.4659 11.4659 11.5578 11.5578 12.5704 12.5704 12.6810 12.6810 13.0203 13.0203 13.1060 13.1060 13.2056 13.2056 13.3996 13.3996 13.5443 13.5443 13.7096 13.7096 13.8282 13.8282 14.2054 14.2054 14.6043 14.6043 14.9876 14.9876 15.1682 15.1682 15.2499 15.2499 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 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2538-0.0000 ( 1980 PWs) bands (ev): -2.7983 -2.7983 -2.6205 -2.6205 5.5670 5.5670 5.7069 5.7069 7.1486 7.1486 7.2221 7.2221 7.6025 7.6025 7.7082 7.7082 10.8197 10.8197 10.8615 10.8615 11.0553 11.0553 11.0741 11.0741 11.5437 11.5437 11.7116 11.7116 12.2049 12.2049 12.2817 12.2817 12.7087 12.7087 12.9421 12.9421 13.2462 13.2462 13.2711 13.2711 13.3255 13.3255 13.4336 13.4336 14.0235 14.0235 14.2054 14.2054 14.6984 14.6984 14.9253 14.9253 15.5935 15.5935 15.6585 15.6585 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2538 0.1179 ( 1970 PWs) bands (ev): -2.7784 -2.7784 -2.6344 -2.6344 5.5834 5.5834 5.8907 5.8907 7.0279 7.0279 7.2123 7.2123 7.4428 7.4428 7.6510 7.6510 10.7296 10.7296 10.8099 10.8099 11.0655 11.0655 11.1811 11.1811 11.5103 11.5103 11.8670 11.8670 11.9711 11.9711 12.2576 12.2576 12.9522 12.9522 13.1098 13.1098 13.1390 13.1390 13.2696 13.2696 13.3120 13.3120 13.5090 13.5090 13.9033 13.9033 14.2277 14.2277 14.6785 14.6785 14.9745 14.9745 15.4876 15.4876 15.5820 15.5820 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 0.7215 0.7215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2538 0.2359 ( 1969 PWs) bands (ev): -2.7291 -2.7291 -2.6740 -2.6740 5.7884 5.7884 6.0506 6.0506 6.8164 6.8164 7.0767 7.0767 7.4028 7.4028 7.4513 7.4513 10.7037 10.7037 10.7409 10.7409 11.0711 11.0711 11.1817 11.1817 11.4835 11.4835 11.6662 11.6662 12.2103 12.2103 12.3349 12.3349 13.0169 13.0169 13.1211 13.1211 13.2024 13.2024 13.3995 13.3995 13.4369 13.4369 13.5299 13.5299 13.7439 13.7439 13.9641 13.9641 14.8976 14.8976 15.0541 15.0541 15.3066 15.3066 15.3721 15.3721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0290 0.0290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 1956 PWs) bands (ev): -2.5817 -2.5817 -2.5817 -2.5817 5.5432 5.5432 5.5432 5.5432 7.3359 7.3359 7.3359 7.3359 7.5603 7.5603 7.5603 7.5603 10.6083 10.6083 10.6083 10.6083 10.8404 10.8404 10.8404 10.8404 11.3465 11.3465 11.3465 11.3465 12.9990 12.9990 12.9990 12.9990 13.0879 13.0879 13.0879 13.0879 13.3873 13.3873 13.3873 13.3873 13.5343 13.5343 13.5343 13.5343 14.1431 14.1431 14.1431 14.1431 14.5338 14.5338 14.5338 14.5338 15.2538 15.2538 15.2538 15.2538 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1179 ( 1960 PWs) bands (ev): -2.5748 -2.5748 -2.5689 -2.5689 5.3658 5.3658 5.3687 5.3687 7.4048 7.4048 7.4125 7.4125 7.7257 7.7257 7.7355 7.7355 10.5064 10.5064 10.5066 10.5066 10.8088 10.8088 10.8253 10.8253 11.3441 11.3441 11.3688 11.3688 12.9343 12.9343 12.9826 12.9826 13.1669 13.1669 13.2008 13.2008 13.4055 13.4055 13.4574 13.4574 13.6004 13.6004 13.6437 13.6437 14.0282 14.0282 14.0780 14.0780 14.4845 14.4845 14.5565 14.5565 15.2126 15.2126 15.2402 15.2402 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2359 ( 1962 PWs) bands (ev): -2.5606 -2.5606 -2.5510 -2.5510 5.1345 5.1345 5.1389 5.1389 7.4434 7.4434 7.4516 7.4516 8.0307 8.0307 8.0423 8.0423 10.3586 10.3586 10.3589 10.3589 10.7666 10.7666 10.7920 10.7920 11.3473 11.3473 11.3828 11.3828 12.9739 12.9739 13.0617 13.0617 13.2044 13.2044 13.2257 13.2257 13.5107 13.5107 13.5202 13.5202 13.7096 13.7096 13.7800 13.7800 13.8867 13.8867 13.9401 13.9401 14.4068 14.4068 14.5124 14.5124 15.1833 15.1833 15.2333 15.2333 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 0.8978 0.8978 0.1483 0.1483 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1269 0.0000 ( 1970 PWs) bands (ev): -2.5756 -2.5756 -2.5680 -2.5680 5.4683 5.4683 5.4686 5.4686 7.4054 7.4054 7.4082 7.4082 7.5334 7.5334 7.5416 7.5416 10.6845 10.6845 10.7020 10.7020 11.0229 11.0229 11.0346 11.0346 11.2910 11.2910 11.3149 11.3149 12.6625 12.6625 12.7381 12.7381 13.1596 13.1596 13.1742 13.1742 13.2905 13.2905 13.2974 13.2974 13.4728 13.4728 13.4838 13.4838 14.0248 14.0248 14.0480 14.0480 14.9561 14.9561 14.9707 14.9707 15.1624 15.1624 15.1634 15.1634 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 0.0003 0.0003 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1269 0.1179 ( 1974 PWs) bands (ev): -2.5735 -2.5735 -2.5578 -2.5578 5.2275 5.2275 5.6066 5.6066 7.2917 7.2917 7.4298 7.4298 7.4539 7.4539 7.8456 7.8456 10.6409 10.6409 10.6882 10.6882 10.8203 10.8203 10.9171 10.9171 11.3975 11.3975 11.4838 11.4838 12.5250 12.5250 12.8508 12.8508 13.1654 13.1654 13.2397 13.2397 13.3158 13.3158 13.4341 13.4341 13.4702 13.4702 13.5472 13.5472 13.9003 13.9003 14.1984 14.1984 14.5208 14.5208 15.0549 15.0549 15.1299 15.1299 15.2502 15.2502 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 0.7640 0.7640 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1269 0.2359 ( 1958 PWs) bands (ev): -2.5615 -2.5615 -2.5498 -2.5498 5.1908 5.1908 5.3985 5.3985 7.3916 7.3916 7.4357 7.4357 7.6115 7.6115 7.8686 7.8686 10.5723 10.5723 10.5831 10.5831 10.7466 10.7466 10.7878 10.7878 11.5005 11.5005 11.5617 11.5617 12.6307 12.6307 12.8788 12.8788 13.1212 13.1212 13.2168 13.2168 13.3629 13.3629 13.5097 13.5097 13.5917 13.5917 13.7176 13.7176 13.7796 13.7796 14.0754 14.0754 14.5490 14.5490 14.9044 14.9044 15.1039 15.1039 15.1827 15.1827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2538 0.0000 ( 1994 PWs) bands (ev): -2.5618 -2.5618 -2.5495 -2.5495 5.3564 5.3564 5.3571 5.3571 7.3310 7.3310 7.3372 7.3372 7.6913 7.6913 7.7131 7.7131 10.8797 10.8797 10.9209 10.9209 11.1920 11.1920 11.2159 11.2159 11.3230 11.3230 11.3682 11.3682 12.3492 12.3492 12.4414 12.4414 12.7409 12.7409 12.7773 12.7773 13.3611 13.3611 13.3915 13.3915 13.4795 13.4795 13.5076 13.5076 13.9932 13.9932 14.0275 14.0275 14.9176 14.9176 15.0164 15.0164 15.5760 15.5760 15.6372 15.6372 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 0.0035 0.0035 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2538 0.1179 ( 1968 PWs) bands (ev): -2.5622 -2.5622 -2.5490 -2.5490 5.3299 5.3299 5.5790 5.5790 7.2867 7.2867 7.3524 7.3524 7.4065 7.4065 7.6845 7.6845 10.8259 10.8259 10.8374 10.8374 11.0506 11.0506 11.2152 11.2152 11.4051 11.4051 11.7823 11.7823 11.9936 11.9936 12.3387 12.3387 13.0313 13.0313 13.1130 13.1130 13.3142 13.3142 13.3763 13.3763 13.4658 13.4658 13.5070 13.5070 13.8659 13.8659 14.1404 14.1404 14.7121 14.7121 14.9862 14.9862 15.3440 15.3440 15.5771 15.5771 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 0.9759 0.9759 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2538 0.2359 ( 1972 PWs) bands (ev): -2.5590 -2.5590 -2.5519 -2.5519 5.5276 5.5276 5.7281 5.7281 7.0740 7.0740 7.3119 7.3119 7.3782 7.3782 7.3943 7.3943 10.7588 10.7588 10.7641 10.7641 11.0345 11.0345 11.0974 11.0974 11.5884 11.5884 11.7690 11.7690 12.2066 12.2066 12.4240 12.4240 13.1281 13.1281 13.1601 13.1601 13.2967 13.2967 13.4299 13.4299 13.4954 13.4954 13.5233 13.5233 13.7809 13.7809 13.9639 13.9639 14.7827 14.7827 14.9819 14.9819 15.1464 15.1464 15.2341 15.2341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0292 0.0292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.9163 ev ! total energy = -345.43128485 Ry Harris-Foulkes estimate = -345.43128482 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -9.52993536 Ry hartree contribution = 63.73125728 Ry xc contribution = -142.27255045 Ry ewald contribution = -257.35977029 Ry smearing contrib. (-TS) = -0.00028602 Ry convergence has been achieved in 13 iterations Writing output data file Co2N.save init_run : 3.38s CPU 3.75s WALL ( 1 calls) electrons : 65.23s CPU 66.22s WALL ( 1 calls) Called by init_run: wfcinit : 2.23s CPU 2.38s WALL ( 1 calls) potinit : 0.11s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 54.48s CPU 55.19s WALL ( 14 calls) sum_band : 9.19s CPU 9.34s WALL ( 14 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.09s CPU 0.09s WALL ( 14 calls) newd : 1.45s CPU 1.46s WALL ( 14 calls) mix_rho : 0.07s CPU 0.09s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.10s WALL ( 1305 calls) cegterg : 52.27s CPU 52.91s WALL ( 630 calls) Called by sum_band: sum_band:bec : 1.11s CPU 1.39s WALL ( 630 calls) addusdens : 0.40s CPU 0.39s WALL ( 14 calls) Called by *egterg: h_psi : 35.27s CPU 36.37s WALL ( 1932 calls) s_psi : 4.54s CPU 4.55s WALL ( 1932 calls) g_psi : 0.02s CPU 0.05s WALL ( 1257 calls) cdiaghg : 9.72s CPU 9.36s WALL ( 1842 calls) cegterg:over : 1.77s CPU 1.53s WALL ( 1257 calls) cegterg:upda : 0.21s CPU 0.54s WALL ( 1257 calls) cegterg:last : 0.14s CPU 0.34s WALL ( 630 calls) Called by h_psi: h_psi:vloc : 30.49s CPU 31.40s WALL ( 1932 calls) h_psi:vnl : 4.77s CPU 4.92s WALL ( 1932 calls) add_vuspsi : 2.38s CPU 2.92s WALL ( 1932 calls) General routines calbec : 3.29s CPU 2.68s WALL ( 2562 calls) fft : 0.27s CPU 0.32s WALL ( 428 calls) ffts : 0.02s CPU 0.02s WALL ( 112 calls) fftw : 35.85s CPU 36.53s WALL ( 413084 calls) interpolate : 0.07s CPU 0.07s WALL ( 112 calls) Parallel routines fft_scatter : 27.52s CPU 26.79s WALL ( 413624 calls) PWSCF : 1m12.48s CPU 1m15.30s WALL This run was terminated on: 16:16:13 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=