Program PWSCF v.5.1.1 starts on 7Oct2015 at 23:16:30 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 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 28 16 4 765 313 52 Max 29 17 5 768 331 59 Sum 1371 769 239 36805 15453 2727 bravais-lattice index = 14 lattice parameter (alat) = 7.3328 a.u. unit-cell volume = 368.3259 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 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)= 7.332773 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.193863 celldm(5)= -0.193863 celldm(6)= -0.193863 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.193863 0.981029 0.000000 ) a(3) = ( -0.193863 -0.235921 0.952239 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.197612 0.252545 ) b(2) = ( 0.000000 1.019338 0.252545 ) b(3) = ( 0.000000 0.000000 1.050157 ) PseudoPot. # 1 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 PseudoPot. # 2 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 PseudoPot. # 3 for Ag read from file: /home/autes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd 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 1237 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 N 5.00 14.00670 N( 1.00) C 4.00 12.01070 C( 1.00) Ag 11.00 107.86820 Ag( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 172 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1500224), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3000448), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4500673), wk = 0.0058309 k( 5) = ( 0.0000000 0.1456197 0.0360779), wk = 0.0058309 k( 6) = ( 0.0000000 0.1456197 0.1861003), wk = 0.0058309 k( 7) = ( 0.0000000 0.1456197 0.3361227), wk = 0.0058309 k( 8) = ( 0.0000000 0.1456197 0.4861452), wk = 0.0058309 k( 9) = ( 0.0000000 0.1456197 -0.4139893), wk = 0.0058309 k( 10) = ( 0.0000000 0.1456197 -0.2639669), wk = 0.0058309 k( 11) = ( 0.0000000 0.1456197 -0.1139445), wk = 0.0058309 k( 12) = ( 0.0000000 0.2912395 0.0721558), wk = 0.0058309 k( 13) = ( 0.0000000 0.2912395 0.2221782), wk = 0.0058309 k( 14) = ( 0.0000000 0.2912395 0.3722007), wk = 0.0058309 k( 15) = ( 0.0000000 0.2912395 0.5222231), wk = 0.0058309 k( 16) = ( 0.0000000 0.2912395 -0.3779114), wk = 0.0058309 k( 17) = ( 0.0000000 0.2912395 -0.2278890), wk = 0.0058309 k( 18) = ( 0.0000000 0.2912395 -0.0778666), wk = 0.0058309 k( 19) = ( 0.0000000 0.4368592 0.1082337), wk = 0.0058309 k( 20) = ( 0.0000000 0.4368592 0.2582562), wk = 0.0058309 k( 21) = ( 0.0000000 0.4368592 0.4082786), wk = 0.0058309 k( 22) = ( 0.0000000 0.4368592 0.5583010), wk = 0.0058309 k( 23) = ( 0.0000000 0.4368592 -0.3418335), wk = 0.0058309 k( 24) = ( 0.0000000 0.4368592 -0.1918111), wk = 0.0058309 k( 25) = ( 0.0000000 0.4368592 -0.0417887), wk = 0.0058309 k( 26) = ( 0.1428571 0.0282302 0.0360779), wk = 0.0058309 k( 27) = ( 0.1428571 0.0282302 0.1861003), wk = 0.0058309 k( 28) = ( 0.1428571 0.0282302 0.3361227), wk = 0.0058309 k( 29) = ( 0.1428571 0.0282302 0.4861452), wk = 0.0058309 k( 30) = ( 0.1428571 0.0282302 -0.4139893), wk = 0.0058309 k( 31) = ( 0.1428571 0.0282302 -0.2639669), wk = 0.0058309 k( 32) = ( 0.1428571 0.0282302 -0.1139445), wk = 0.0058309 k( 33) = ( 0.1428571 0.1738500 0.0721558), wk = 0.0058309 k( 34) = ( 0.1428571 0.1738500 0.2221782), wk = 0.0058309 k( 35) = ( 0.1428571 0.1738500 0.3722007), wk = 0.0058309 k( 36) = ( 0.1428571 0.1738500 0.5222231), wk = 0.0058309 k( 37) = ( 0.1428571 0.1738500 -0.3779114), wk = 0.0058309 k( 38) = ( 0.1428571 0.1738500 -0.2278890), wk = 0.0058309 k( 39) = ( 0.1428571 0.1738500 -0.0778666), wk = 0.0058309 k( 40) = ( 0.1428571 0.3194697 0.1082337), wk = 0.0058309 k( 41) = ( 0.1428571 0.3194697 0.2582562), wk = 0.0058309 k( 42) = ( 0.1428571 0.3194697 0.4082786), wk = 0.0058309 k( 43) = ( 0.1428571 0.3194697 0.5583010), wk = 0.0058309 k( 44) = ( 0.1428571 0.3194697 -0.3418335), wk = 0.0058309 k( 45) = ( 0.1428571 0.3194697 -0.1918111), wk = 0.0058309 k( 46) = ( 0.1428571 0.3194697 -0.0417887), wk = 0.0058309 k( 47) = ( 0.1428571 0.4650895 0.1443117), wk = 0.0058309 k( 48) = ( 0.1428571 0.4650895 0.2943341), wk = 0.0058309 k( 49) = ( 0.1428571 0.4650895 0.4443565), wk = 0.0058309 k( 50) = ( 0.1428571 0.4650895 0.5943789), wk = 0.0058309 k( 51) = ( 0.1428571 0.4650895 -0.3057556), wk = 0.0058309 k( 52) = ( 0.1428571 0.4650895 -0.1557332), wk = 0.0058309 k( 53) = ( 0.1428571 0.4650895 -0.0057108), wk = 0.0058309 k( 54) = ( 0.1428571 -0.4086290 -0.0721558), wk = 0.0058309 k( 55) = ( 0.1428571 -0.4086290 0.0778666), wk = 0.0058309 k( 56) = ( 0.1428571 -0.4086290 0.2278890), wk = 0.0058309 k( 57) = ( 0.1428571 -0.4086290 0.3779114), wk = 0.0058309 k( 58) = ( 0.1428571 -0.4086290 -0.5222231), wk = 0.0058309 k( 59) = ( 0.1428571 -0.4086290 -0.3722007), wk = 0.0058309 k( 60) = ( 0.1428571 -0.4086290 -0.2221782), wk = 0.0058309 k( 61) = ( 0.1428571 -0.2630092 -0.0360779), wk = 0.0058309 k( 62) = ( 0.1428571 -0.2630092 0.1139445), wk = 0.0058309 k( 63) = ( 0.1428571 -0.2630092 0.2639669), wk = 0.0058309 k( 64) = ( 0.1428571 -0.2630092 0.4139893), wk = 0.0058309 k( 65) = ( 0.1428571 -0.2630092 -0.4861452), wk = 0.0058309 k( 66) = ( 0.1428571 -0.2630092 -0.3361227), wk = 0.0058309 k( 67) = ( 0.1428571 -0.2630092 -0.1861003), wk = 0.0058309 k( 68) = ( 0.1428571 -0.1173895 -0.0000000), wk = 0.0058309 k( 69) = ( 0.1428571 -0.1173895 0.1500224), wk = 0.0058309 k( 70) = ( 0.1428571 -0.1173895 0.3000448), wk = 0.0058309 k( 71) = ( 0.1428571 -0.1173895 0.4500673), wk = 0.0058309 k( 72) = ( 0.1428571 -0.1173895 -0.4500673), wk = 0.0058309 k( 73) = ( 0.1428571 -0.1173895 -0.3000448), wk = 0.0058309 k( 74) = ( 0.1428571 -0.1173895 -0.1500224), wk = 0.0058309 k( 75) = ( 0.2857143 0.0564605 0.0721558), wk = 0.0058309 k( 76) = ( 0.2857143 0.0564605 0.2221782), wk = 0.0058309 k( 77) = ( 0.2857143 0.0564605 0.3722007), wk = 0.0058309 k( 78) = ( 0.2857143 0.0564605 0.5222231), wk = 0.0058309 k( 79) = ( 0.2857143 0.0564605 -0.3779114), wk = 0.0058309 k( 80) = ( 0.2857143 0.0564605 -0.2278890), wk = 0.0058309 k( 81) = ( 0.2857143 0.0564605 -0.0778666), wk = 0.0058309 k( 82) = ( 0.2857143 0.2020802 0.1082337), wk = 0.0058309 k( 83) = ( 0.2857143 0.2020802 0.2582562), wk = 0.0058309 k( 84) = ( 0.2857143 0.2020802 0.4082786), wk = 0.0058309 k( 85) = ( 0.2857143 0.2020802 0.5583010), wk = 0.0058309 k( 86) = ( 0.2857143 0.2020802 -0.3418335), wk = 0.0058309 k( 87) = ( 0.2857143 0.2020802 -0.1918111), wk = 0.0058309 k( 88) = ( 0.2857143 0.2020802 -0.0417887), wk = 0.0058309 k( 89) = ( 0.2857143 0.3477000 0.1443117), wk = 0.0058309 k( 90) = ( 0.2857143 0.3477000 0.2943341), wk = 0.0058309 k( 91) = ( 0.2857143 0.3477000 0.4443565), wk = 0.0058309 k( 92) = ( 0.2857143 0.3477000 0.5943789), wk = 0.0058309 k( 93) = ( 0.2857143 0.3477000 -0.3057556), wk = 0.0058309 k( 94) = ( 0.2857143 0.3477000 -0.1557332), wk = 0.0058309 k( 95) = ( 0.2857143 0.3477000 -0.0057108), wk = 0.0058309 k( 96) = ( 0.2857143 0.4933197 0.1803896), wk = 0.0058309 k( 97) = ( 0.2857143 0.4933197 0.3304120), wk = 0.0058309 k( 98) = ( 0.2857143 0.4933197 0.4804344), wk = 0.0058309 k( 99) = ( 0.2857143 0.4933197 0.6304568), wk = 0.0058309 k( 100) = ( 0.2857143 0.4933197 -0.2696777), wk = 0.0058309 k( 101) = ( 0.2857143 0.4933197 -0.1196553), wk = 0.0058309 k( 102) = ( 0.2857143 0.4933197 0.0303672), wk = 0.0058309 k( 103) = ( 0.2857143 -0.3803988 -0.0360779), wk = 0.0058309 k( 104) = ( 0.2857143 -0.3803988 0.1139445), wk = 0.0058309 k( 105) = ( 0.2857143 -0.3803988 0.2639669), wk = 0.0058309 k( 106) = ( 0.2857143 -0.3803988 0.4139893), wk = 0.0058309 k( 107) = ( 0.2857143 -0.3803988 -0.4861452), wk = 0.0058309 k( 108) = ( 0.2857143 -0.3803988 -0.3361227), wk = 0.0058309 k( 109) = ( 0.2857143 -0.3803988 -0.1861003), wk = 0.0058309 k( 110) = ( 0.2857143 -0.2347790 0.0000000), wk = 0.0058309 k( 111) = ( 0.2857143 -0.2347790 0.1500224), wk = 0.0058309 k( 112) = ( 0.2857143 -0.2347790 0.3000448), wk = 0.0058309 k( 113) = ( 0.2857143 -0.2347790 0.4500673), wk = 0.0058309 k( 114) = ( 0.2857143 -0.2347790 -0.4500673), wk = 0.0058309 k( 115) = ( 0.2857143 -0.2347790 -0.3000448), wk = 0.0058309 k( 116) = ( 0.2857143 -0.2347790 -0.1500224), wk = 0.0058309 k( 117) = ( 0.2857143 -0.0891593 0.0360779), wk = 0.0058309 k( 118) = ( 0.2857143 -0.0891593 0.1861003), wk = 0.0058309 k( 119) = ( 0.2857143 -0.0891593 0.3361227), wk = 0.0058309 k( 120) = ( 0.2857143 -0.0891593 0.4861452), wk = 0.0058309 k( 121) = ( 0.2857143 -0.0891593 -0.4139893), wk = 0.0058309 k( 122) = ( 0.2857143 -0.0891593 -0.2639669), wk = 0.0058309 k( 123) = ( 0.2857143 -0.0891593 -0.1139445), wk = 0.0058309 k( 124) = ( 0.4285714 0.0846907 0.1082337), wk = 0.0058309 k( 125) = ( 0.4285714 0.0846907 0.2582562), wk = 0.0058309 k( 126) = ( 0.4285714 0.0846907 0.4082786), wk = 0.0058309 k( 127) = ( 0.4285714 0.0846907 0.5583010), wk = 0.0058309 k( 128) = ( 0.4285714 0.0846907 -0.3418335), wk = 0.0058309 k( 129) = ( 0.4285714 0.0846907 -0.1918111), wk = 0.0058309 k( 130) = ( 0.4285714 0.0846907 -0.0417887), wk = 0.0058309 k( 131) = ( 0.4285714 0.2303105 0.1443117), wk = 0.0058309 k( 132) = ( 0.4285714 0.2303105 0.2943341), wk = 0.0058309 k( 133) = ( 0.4285714 0.2303105 0.4443565), wk = 0.0058309 k( 134) = ( 0.4285714 0.2303105 0.5943789), wk = 0.0058309 k( 135) = ( 0.4285714 0.2303105 -0.3057556), wk = 0.0058309 k( 136) = ( 0.4285714 0.2303105 -0.1557332), wk = 0.0058309 k( 137) = ( 0.4285714 0.2303105 -0.0057108), wk = 0.0058309 k( 138) = ( 0.4285714 0.3759302 0.1803896), wk = 0.0058309 k( 139) = ( 0.4285714 0.3759302 0.3304120), wk = 0.0058309 k( 140) = ( 0.4285714 0.3759302 0.4804344), wk = 0.0058309 k( 141) = ( 0.4285714 0.3759302 0.6304568), wk = 0.0058309 k( 142) = ( 0.4285714 0.3759302 -0.2696777), wk = 0.0058309 k( 143) = ( 0.4285714 0.3759302 -0.1196553), wk = 0.0058309 k( 144) = ( 0.4285714 0.3759302 0.0303672), wk = 0.0058309 k( 145) = ( 0.4285714 0.5215499 0.2164675), wk = 0.0058309 k( 146) = ( 0.4285714 0.5215499 0.3664899), wk = 0.0058309 k( 147) = ( 0.4285714 0.5215499 0.5165123), wk = 0.0058309 k( 148) = ( 0.4285714 0.5215499 0.6665347), wk = 0.0058309 k( 149) = ( 0.4285714 0.5215499 -0.2335998), wk = 0.0058309 k( 150) = ( 0.4285714 0.5215499 -0.0835773), wk = 0.0058309 k( 151) = ( 0.4285714 0.5215499 0.0664451), wk = 0.0058309 k( 152) = ( 0.4285714 -0.3521685 -0.0000000), wk = 0.0058309 k( 153) = ( 0.4285714 -0.3521685 0.1500224), wk = 0.0058309 k( 154) = ( 0.4285714 -0.3521685 0.3000448), wk = 0.0058309 k( 155) = ( 0.4285714 -0.3521685 0.4500673), wk = 0.0058309 k( 156) = ( 0.4285714 -0.3521685 -0.4500673), wk = 0.0058309 k( 157) = ( 0.4285714 -0.3521685 -0.3000448), wk = 0.0058309 k( 158) = ( 0.4285714 -0.3521685 -0.1500224), wk = 0.0058309 k( 159) = ( 0.4285714 -0.2065488 0.0360779), wk = 0.0058309 k( 160) = ( 0.4285714 -0.2065488 0.1861003), wk = 0.0058309 k( 161) = ( 0.4285714 -0.2065488 0.3361227), wk = 0.0058309 k( 162) = ( 0.4285714 -0.2065488 0.4861452), wk = 0.0058309 k( 163) = ( 0.4285714 -0.2065488 -0.4139893), wk = 0.0058309 k( 164) = ( 0.4285714 -0.2065488 -0.2639669), wk = 0.0058309 k( 165) = ( 0.4285714 -0.2065488 -0.1139445), wk = 0.0058309 k( 166) = ( 0.4285714 -0.0609290 0.0721558), wk = 0.0058309 k( 167) = ( 0.4285714 -0.0609290 0.2221782), wk = 0.0058309 k( 168) = ( 0.4285714 -0.0609290 0.3722007), wk = 0.0058309 k( 169) = ( 0.4285714 -0.0609290 0.5222231), wk = 0.0058309 k( 170) = ( 0.4285714 -0.0609290 -0.3779114), wk = 0.0058309 k( 171) = ( 0.4285714 -0.0609290 -0.2278890), wk = 0.0058309 k( 172) = ( 0.4285714 -0.0609290 -0.0778666), wk = 0.0058309 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0058309 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0058309 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0058309 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0058309 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0058309 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0058309 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0058309 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0058309 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0058309 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0058309 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0058309 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0058309 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0058309 k( 19) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0058309 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0058309 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0058309 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0058309 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0058309 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0058309 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0058309 k( 26) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0058309 k( 27) = ( 0.1428571 0.0000000 0.1428571), wk = 0.0058309 k( 28) = ( 0.1428571 0.0000000 0.2857143), wk = 0.0058309 k( 29) = ( 0.1428571 0.0000000 0.4285714), wk = 0.0058309 k( 30) = ( 0.1428571 0.0000000 -0.4285714), wk = 0.0058309 k( 31) = ( 0.1428571 0.0000000 -0.2857143), wk = 0.0058309 k( 32) = ( 0.1428571 0.0000000 -0.1428571), wk = 0.0058309 k( 33) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0058309 k( 35) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0058309 k( 36) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0058309 k( 37) = ( 0.1428571 0.1428571 -0.4285714), wk = 0.0058309 k( 38) = ( 0.1428571 0.1428571 -0.2857143), wk = 0.0058309 k( 39) = ( 0.1428571 0.1428571 -0.1428571), wk = 0.0058309 k( 40) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0058309 k( 41) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0058309 k( 42) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0058309 k( 43) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0058309 k( 44) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0058309 k( 45) = ( 0.1428571 0.2857143 -0.2857143), wk = 0.0058309 k( 46) = ( 0.1428571 0.2857143 -0.1428571), wk = 0.0058309 k( 47) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0058309 k( 48) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0058309 k( 49) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0058309 k( 50) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0058309 k( 51) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0058309 k( 52) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0058309 k( 53) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0058309 k( 54) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0058309 k( 55) = ( 0.1428571 -0.4285714 0.1428571), wk = 0.0058309 k( 56) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0058309 k( 57) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0058309 k( 58) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0058309 k( 59) = ( 0.1428571 -0.4285714 -0.2857143), wk = 0.0058309 k( 60) = ( 0.1428571 -0.4285714 -0.1428571), wk = 0.0058309 k( 61) = ( 0.1428571 -0.2857143 -0.0000000), wk = 0.0058309 k( 62) = ( 0.1428571 -0.2857143 0.1428571), wk = 0.0058309 k( 63) = ( 0.1428571 -0.2857143 0.2857143), wk = 0.0058309 k( 64) = ( 0.1428571 -0.2857143 0.4285714), wk = 0.0058309 k( 65) = ( 0.1428571 -0.2857143 -0.4285714), wk = 0.0058309 k( 66) = ( 0.1428571 -0.2857143 -0.2857143), wk = 0.0058309 k( 67) = ( 0.1428571 -0.2857143 -0.1428571), wk = 0.0058309 k( 68) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0058309 k( 69) = ( 0.1428571 -0.1428571 0.1428571), wk = 0.0058309 k( 70) = ( 0.1428571 -0.1428571 0.2857143), wk = 0.0058309 k( 71) = ( 0.1428571 -0.1428571 0.4285714), wk = 0.0058309 k( 72) = ( 0.1428571 -0.1428571 -0.4285714), wk = 0.0058309 k( 73) = ( 0.1428571 -0.1428571 -0.2857143), wk = 0.0058309 k( 74) = ( 0.1428571 -0.1428571 -0.1428571), wk = 0.0058309 k( 75) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0058309 k( 76) = ( 0.2857143 0.0000000 0.1428571), wk = 0.0058309 k( 77) = ( 0.2857143 0.0000000 0.2857143), wk = 0.0058309 k( 78) = ( 0.2857143 0.0000000 0.4285714), wk = 0.0058309 k( 79) = ( 0.2857143 0.0000000 -0.4285714), wk = 0.0058309 k( 80) = ( 0.2857143 0.0000000 -0.2857143), wk = 0.0058309 k( 81) = ( 0.2857143 0.0000000 -0.1428571), wk = 0.0058309 k( 82) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0058309 k( 83) = ( 0.2857143 0.1428571 0.1428571), wk = 0.0058309 k( 84) = ( 0.2857143 0.1428571 0.2857143), wk = 0.0058309 k( 85) = ( 0.2857143 0.1428571 0.4285714), wk = 0.0058309 k( 86) = ( 0.2857143 0.1428571 -0.4285714), wk = 0.0058309 k( 87) = ( 0.2857143 0.1428571 -0.2857143), wk = 0.0058309 k( 88) = ( 0.2857143 0.1428571 -0.1428571), wk = 0.0058309 k( 89) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0058309 k( 90) = ( 0.2857143 0.2857143 0.1428571), wk = 0.0058309 k( 91) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0058309 k( 92) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0058309 k( 93) = ( 0.2857143 0.2857143 -0.4285714), wk = 0.0058309 k( 94) = ( 0.2857143 0.2857143 -0.2857143), wk = 0.0058309 k( 95) = ( 0.2857143 0.2857143 -0.1428571), wk = 0.0058309 k( 96) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0058309 k( 97) = ( 0.2857143 0.4285714 0.1428571), wk = 0.0058309 k( 98) = ( 0.2857143 0.4285714 0.2857143), wk = 0.0058309 k( 99) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0058309 k( 100) = ( 0.2857143 0.4285714 -0.4285714), wk = 0.0058309 k( 101) = ( 0.2857143 0.4285714 -0.2857143), wk = 0.0058309 k( 102) = ( 0.2857143 0.4285714 -0.1428571), wk = 0.0058309 k( 103) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0058309 k( 104) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0058309 k( 105) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0058309 k( 106) = ( 0.2857143 -0.4285714 0.4285714), wk = 0.0058309 k( 107) = ( 0.2857143 -0.4285714 -0.4285714), wk = 0.0058309 k( 108) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0058309 k( 109) = ( 0.2857143 -0.4285714 -0.1428571), wk = 0.0058309 k( 110) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0058309 k( 111) = ( 0.2857143 -0.2857143 0.1428571), wk = 0.0058309 k( 112) = ( 0.2857143 -0.2857143 0.2857143), wk = 0.0058309 k( 113) = ( 0.2857143 -0.2857143 0.4285714), wk = 0.0058309 k( 114) = ( 0.2857143 -0.2857143 -0.4285714), wk = 0.0058309 k( 115) = ( 0.2857143 -0.2857143 -0.2857143), wk = 0.0058309 k( 116) = ( 0.2857143 -0.2857143 -0.1428571), wk = 0.0058309 k( 117) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0058309 k( 118) = ( 0.2857143 -0.1428571 0.1428571), wk = 0.0058309 k( 119) = ( 0.2857143 -0.1428571 0.2857143), wk = 0.0058309 k( 120) = ( 0.2857143 -0.1428571 0.4285714), wk = 0.0058309 k( 121) = ( 0.2857143 -0.1428571 -0.4285714), wk = 0.0058309 k( 122) = ( 0.2857143 -0.1428571 -0.2857143), wk = 0.0058309 k( 123) = ( 0.2857143 -0.1428571 -0.1428571), wk = 0.0058309 k( 124) = ( 0.4285714 -0.0000000 0.0000000), wk = 0.0058309 k( 125) = ( 0.4285714 -0.0000000 0.1428571), wk = 0.0058309 k( 126) = ( 0.4285714 -0.0000000 0.2857143), wk = 0.0058309 k( 127) = ( 0.4285714 -0.0000000 0.4285714), wk = 0.0058309 k( 128) = ( 0.4285714 -0.0000000 -0.4285714), wk = 0.0058309 k( 129) = ( 0.4285714 -0.0000000 -0.2857143), wk = 0.0058309 k( 130) = ( 0.4285714 -0.0000000 -0.1428571), wk = 0.0058309 k( 131) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0058309 k( 132) = ( 0.4285714 0.1428571 0.1428571), wk = 0.0058309 k( 133) = ( 0.4285714 0.1428571 0.2857143), wk = 0.0058309 k( 134) = ( 0.4285714 0.1428571 0.4285714), wk = 0.0058309 k( 135) = ( 0.4285714 0.1428571 -0.4285714), wk = 0.0058309 k( 136) = ( 0.4285714 0.1428571 -0.2857143), wk = 0.0058309 k( 137) = ( 0.4285714 0.1428571 -0.1428571), wk = 0.0058309 k( 138) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0058309 k( 139) = ( 0.4285714 0.2857143 0.1428571), wk = 0.0058309 k( 140) = ( 0.4285714 0.2857143 0.2857143), wk = 0.0058309 k( 141) = ( 0.4285714 0.2857143 0.4285714), wk = 0.0058309 k( 142) = ( 0.4285714 0.2857143 -0.4285714), wk = 0.0058309 k( 143) = ( 0.4285714 0.2857143 -0.2857143), wk = 0.0058309 k( 144) = ( 0.4285714 0.2857143 -0.1428571), wk = 0.0058309 k( 145) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0058309 k( 146) = ( 0.4285714 0.4285714 0.1428571), wk = 0.0058309 k( 147) = ( 0.4285714 0.4285714 0.2857143), wk = 0.0058309 k( 148) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0058309 k( 149) = ( 0.4285714 0.4285714 -0.4285714), wk = 0.0058309 k( 150) = ( 0.4285714 0.4285714 -0.2857143), wk = 0.0058309 k( 151) = ( 0.4285714 0.4285714 -0.1428571), wk = 0.0058309 k( 152) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0058309 k( 153) = ( 0.4285714 -0.4285714 0.1428571), wk = 0.0058309 k( 154) = ( 0.4285714 -0.4285714 0.2857143), wk = 0.0058309 k( 155) = ( 0.4285714 -0.4285714 0.4285714), wk = 0.0058309 k( 156) = ( 0.4285714 -0.4285714 -0.4285714), wk = 0.0058309 k( 157) = ( 0.4285714 -0.4285714 -0.2857143), wk = 0.0058309 k( 158) = ( 0.4285714 -0.4285714 -0.1428571), wk = 0.0058309 k( 159) = ( 0.4285714 -0.2857143 0.0000000), wk = 0.0058309 k( 160) = ( 0.4285714 -0.2857143 0.1428571), wk = 0.0058309 k( 161) = ( 0.4285714 -0.2857143 0.2857143), wk = 0.0058309 k( 162) = ( 0.4285714 -0.2857143 0.4285714), wk = 0.0058309 k( 163) = ( 0.4285714 -0.2857143 -0.4285714), wk = 0.0058309 k( 164) = ( 0.4285714 -0.2857143 -0.2857143), wk = 0.0058309 k( 165) = ( 0.4285714 -0.2857143 -0.1428571), wk = 0.0058309 k( 166) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0058309 k( 167) = ( 0.4285714 -0.1428571 0.1428571), wk = 0.0058309 k( 168) = ( 0.4285714 -0.1428571 0.2857143), wk = 0.0058309 k( 169) = ( 0.4285714 -0.1428571 0.4285714), wk = 0.0058309 k( 170) = ( 0.4285714 -0.1428571 -0.4285714), wk = 0.0058309 k( 171) = ( 0.4285714 -0.1428571 -0.2857143), wk = 0.0058309 k( 172) = ( 0.4285714 -0.1428571 -0.1428571), wk = 0.0058309 Dense grid: 36805 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 15453 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 90, 28) NL pseudopotentials 0.04 Mb ( 45, 62) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 768) G-vector shells 0.01 Mb ( 660) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 90, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.05 Mb ( 62, 2, 28) Arrays for rho mixing 0.25 Mb ( 2025, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 19.99955, renormalised to 20.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 67.9 secs per-process dynamical memory: 37.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 82.5 secs total energy = -116.98992959 Ry Harris-Foulkes estimate = -117.12136196 Ry estimated scf accuracy < 0.32647538 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-03, avg # of iterations = 1.5 total cpu time spent up to now is 91.0 secs total energy = -117.01922610 Ry Harris-Foulkes estimate = -117.03633654 Ry estimated scf accuracy < 0.05151902 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.58E-04, avg # of iterations = 2.0 total cpu time spent up to now is 99.4 secs total energy = -117.02142085 Ry Harris-Foulkes estimate = -117.02513038 Ry estimated scf accuracy < 0.01287877 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.44E-05, avg # of iterations = 2.5 total cpu time spent up to now is 111.6 secs total energy = -117.02229834 Ry Harris-Foulkes estimate = -117.02271150 Ry estimated scf accuracy < 0.00248164 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-05, avg # of iterations = 2.1 total cpu time spent up to now is 120.0 secs total energy = -117.02226951 Ry Harris-Foulkes estimate = -117.02235648 Ry estimated scf accuracy < 0.00048683 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.43E-06, avg # of iterations = 2.9 total cpu time spent up to now is 129.4 secs total energy = -117.02230014 Ry Harris-Foulkes estimate = -117.02229960 Ry estimated scf accuracy < 0.00000565 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.83E-08, avg # of iterations = 2.7 total cpu time spent up to now is 139.8 secs total energy = -117.02230208 Ry Harris-Foulkes estimate = -117.02230168 Ry estimated scf accuracy < 0.00000099 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.97E-09, avg # of iterations = 2.2 total cpu time spent up to now is 148.6 secs total energy = -117.02230224 Ry Harris-Foulkes estimate = -117.02230220 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.57E-10, avg # of iterations = 2.8 total cpu time spent up to now is 159.4 secs total energy = -117.02230227 Ry Harris-Foulkes estimate = -117.02230226 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-10, avg # of iterations = 1.1 total cpu time spent up to now is 167.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1915 PWs) bands (ev): -13.5234 -13.5234 -4.3732 -4.3732 -2.2024 -2.2024 -0.5798 -0.5798 -0.4707 -0.4707 0.4581 0.4581 0.8685 0.8685 0.9638 0.9638 1.0833 1.0833 1.2200 1.2200 7.7693 7.7693 7.8181 7.8181 10.0700 10.0700 12.6325 12.6326 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1500 ( 1921 PWs) bands (ev): -13.4994 -13.4990 -4.6809 -4.6799 -1.7758 -1.7678 -0.7488 -0.6954 -0.5955 -0.5786 0.4295 0.4398 0.8237 0.8509 0.8810 0.9910 1.2145 1.2177 1.5777 1.6806 7.4423 7.4623 7.6565 7.6632 9.7546 9.7687 12.3662 12.4235 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3000 ( 1932 PWs) bands (ev): -13.4440 -13.4434 -5.1724 -5.1711 -1.2320 -1.1925 -0.8654 -0.7676 -0.7563 -0.7218 0.4222 0.4494 0.8740 0.8788 1.0059 1.1278 1.5663 1.5705 2.0295 2.1234 6.6257 6.6591 7.3502 7.3569 9.2459 9.2678 11.6382 11.6690 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4501 ( 1937 PWs) bands (ev): -13.3981 -13.3979 -5.4762 -5.4757 -1.3935 -1.3904 -0.8617 -0.8606 -0.2221 -0.2087 0.4253 0.4401 0.8699 0.8756 1.3046 1.3614 1.8449 1.8451 2.2472 2.2942 5.9270 5.9452 7.1052 7.1082 8.9395 8.9504 11.0897 11.0988 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1456 0.0361 ( 1921 PWs) bands (ev): -13.4994 -13.4990 -4.6809 -4.6799 -1.7758 -1.7678 -0.7488 -0.6954 -0.5955 -0.5786 0.4295 0.4398 0.8237 0.8509 0.8810 0.9910 1.2145 1.2177 1.5777 1.6806 7.4423 7.4623 7.6565 7.6632 9.7546 9.7687 12.3662 12.4235 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1456 0.1861 ( 1937 PWs) bands (ev): -13.4600 -13.4597 -5.1596 -5.1590 -1.0364 -0.9655 -0.9501 -0.9141 -0.7763 -0.7211 0.4413 0.4443 0.8775 0.8837 1.0248 1.1334 1.5968 1.6456 1.7618 1.8091 6.9183 6.9217 7.2044 7.2225 9.0824 9.0943 12.4886 12.5252 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1456 0.3361 ( 1937 PWs) bands (ev): -13.4093 -13.4090 -5.4646 -5.4641 -1.2213 -1.2194 -0.9441 -0.9387 -0.2592 -0.2411 0.4368 0.4474 0.8708 0.8814 1.2728 1.3320 1.8245 1.8547 2.0341 2.0725 6.3701 6.3795 6.9343 6.9390 8.7007 8.7080 11.7748 11.7916 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1456 0.4861 ( 1931 PWs) bands (ev): -13.3859 -13.3857 -5.4797 -5.4794 -1.3670 -1.3591 -0.9049 -0.8961 -0.2885 -0.2619 0.4120 0.4444 0.8564 0.8782 1.4061 1.4713 1.7983 1.8327 2.2123 2.2546 6.0878 6.1059 7.0607 7.0696 8.9174 8.9263 11.1104 11.1171 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1456-0.4140 ( 1939 PWs) bands (ev): -13.4086 -13.4080 -5.1937 -5.1924 -1.3531 -1.3157 -0.9118 -0.8293 -0.7390 -0.6874 0.3835 0.4443 0.8276 0.8660 1.0729 1.1575 1.5330 1.5583 2.3728 2.4598 6.4312 6.4739 7.4606 7.4675 9.4800 9.5063 10.8958 10.9192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1456-0.2640 ( 1934 PWs) bands (ev): -13.4591 -13.4583 -4.7095 -4.7075 -1.8260 -1.8100 -0.8818 -0.7982 -0.5903 -0.5364 0.3353 0.4120 0.6386 0.6979 0.8456 0.8995 1.2037 1.2388 2.2209 2.3191 7.2379 7.2774 7.8132 7.8347 9.8485 9.8813 11.2527 11.3035 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1456-0.1139 ( 1928 PWs) bands (ev): -13.4990 -13.4983 -4.3924 -4.3907 -2.2261 -2.2210 -0.6370 -0.5508 -0.4880 -0.4532 0.2749 0.3978 0.5338 0.6498 0.8073 0.8871 1.0726 1.0962 1.8492 1.9532 7.7538 7.7591 7.8721 7.8965 9.9843 10.0071 11.8257 11.8997 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2912 0.0722 ( 1932 PWs) bands (ev): -13.4440 -13.4434 -5.1724 -5.1711 -1.2320 -1.1925 -0.8654 -0.7676 -0.7563 -0.7218 0.4222 0.4494 0.8740 0.8788 1.0059 1.1278 1.5663 1.5705 2.0295 2.1234 6.6257 6.6591 7.3502 7.3569 9.2459 9.2678 11.6382 11.6690 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2912 0.2222 ( 1937 PWs) bands (ev): -13.4093 -13.4090 -5.4646 -5.4641 -1.2213 -1.2194 -0.9441 -0.9387 -0.2592 -0.2411 0.4368 0.4474 0.8708 0.8814 1.2728 1.3320 1.8245 1.8547 2.0341 2.0725 6.3701 6.3795 6.9343 6.9390 8.7007 8.7080 11.7748 11.7916 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2912 0.3722 ( 1946 PWs) bands (ev): -13.3810 -13.3809 -5.4774 -5.4773 -1.2236 -1.2212 -1.0214 -1.0170 -0.3312 -0.3210 0.4155 0.4395 0.8567 0.8704 1.5396 1.5443 1.7674 1.7798 2.0833 2.0911 6.6481 6.6576 6.7173 6.7300 8.8052 8.8146 11.6848 11.6932 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2912 0.5222 ( 1946 PWs) bands (ev): -13.3810 -13.3807 -5.2037 -5.2031 -1.2747 -1.2289 -1.0650 -1.0028 -0.7339 -0.6966 0.3658 0.4244 0.8062 0.8386 1.1589 1.1992 1.5081 1.5293 2.4410 2.4795 6.7781 6.8125 7.3287 7.3355 9.4823 9.4981 10.8806 10.8981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2912-0.3779 ( 1941 PWs) bands (ev): -13.4091 -13.4084 -4.7406 -4.7391 -1.8394 -1.8245 -0.9918 -0.9307 -0.6051 -0.5569 0.2986 0.3972 0.5934 0.6269 0.8859 0.9396 1.1531 1.1929 2.6290 2.6914 7.2153 7.2505 7.9235 7.9477 10.0188 10.0629 10.5830 10.6271 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2912-0.2279 ( 1942 PWs) bands (ev): -13.4437 -13.4428 -4.4348 -4.4326 -2.2420 -2.2350 -0.7892 -0.6813 -0.5383 -0.4475 0.1698 0.3275 0.4431 0.5546 0.7795 0.8559 1.0471 1.0969 2.5028 2.5841 7.6156 7.6236 8.0648 8.1129 9.8618 9.9031 11.0324 11.0761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2912-0.0779 ( 1934 PWs) bands (ev): -13.4591 -13.4583 -4.7095 -4.7075 -1.8260 -1.8100 -0.8818 -0.7982 -0.5903 -0.5364 0.3353 0.4120 0.6386 0.6979 0.8456 0.8995 1.2037 1.2388 2.2209 2.3191 7.2379 7.2774 7.8132 7.8347 9.8485 9.8813 11.2527 11.3035 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4369 0.1082 ( 1937 PWs) bands (ev): -13.3981 -13.3979 -5.4762 -5.4757 -1.3935 -1.3904 -0.8617 -0.8606 -0.2221 -0.2087 0.4253 0.4401 0.8699 0.8756 1.3046 1.3614 1.8449 1.8451 2.2472 2.2942 5.9270 5.9452 7.1052 7.1082 8.9395 8.9504 11.0897 11.0988 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4369 0.2583 ( 1931 PWs) bands (ev): -13.3859 -13.3857 -5.4797 -5.4794 -1.3670 -1.3591 -0.9049 -0.8961 -0.2885 -0.2619 0.4120 0.4444 0.8564 0.8782 1.4061 1.4713 1.7983 1.8327 2.2123 2.2546 6.0878 6.1059 7.0607 7.0696 8.9174 8.9263 11.1104 11.1171 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4369 0.4083 ( 1946 PWs) bands (ev): -13.3810 -13.3807 -5.2037 -5.2031 -1.2747 -1.2289 -1.0650 -1.0028 -0.7339 -0.6966 0.3658 0.4244 0.8062 0.8386 1.1589 1.1992 1.5081 1.5293 2.4410 2.4795 6.7781 6.8125 7.3287 7.3355 9.4823 9.4981 10.8806 10.8981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4369 0.5583 ( 1949 PWs) bands (ev): -13.3868 -13.3868 -4.7528 -4.7523 -1.8276 -1.8242 -0.9943 -0.9880 -0.6196 -0.5918 0.3082 0.3720 0.5832 0.6139 0.9350 0.9797 1.1111 1.1310 2.7331 2.7387 7.4314 7.4583 7.8633 7.8645 10.2351 10.2426 10.2981 10.3118 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4369-0.3418 ( 1948 PWs) bands (ev): -13.3993 -13.3989 -4.4687 -4.4677 -2.2261 -2.2224 -0.8882 -0.8486 -0.5143 -0.4750 0.2209 0.2843 0.4681 0.5030 0.8339 0.9023 0.9534 1.0122 2.7931 2.8251 7.6363 7.6423 8.2203 8.2555 9.8398 9.8763 10.7564 10.7722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4369-0.1918 ( 1941 PWs) bands (ev): -13.4091 -13.4084 -4.7406 -4.7391 -1.8394 -1.8245 -0.9918 -0.9307 -0.6051 -0.5569 0.2986 0.3972 0.5934 0.6269 0.8859 0.9396 1.1531 1.1929 2.6290 2.6914 7.2153 7.2505 7.9235 7.9477 10.0188 10.0629 10.5830 10.6271 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4369-0.0418 ( 1939 PWs) bands (ev): -13.4086 -13.4080 -5.1937 -5.1924 -1.3531 -1.3157 -0.9118 -0.8293 -0.7390 -0.6874 0.3835 0.4443 0.8276 0.8660 1.0729 1.1575 1.5330 1.5583 2.3728 2.4598 6.4312 6.4739 7.4606 7.4675 9.4800 9.5063 10.8958 10.9192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0282 0.0361 ( 1921 PWs) bands (ev): -13.4994 -13.4990 -4.6809 -4.6799 -1.7758 -1.7678 -0.7488 -0.6954 -0.5955 -0.5786 0.4295 0.4398 0.8237 0.8509 0.8810 0.9910 1.2145 1.2177 1.5777 1.6806 7.4423 7.4623 7.6565 7.6632 9.7546 9.7687 12.3663 12.4236 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0282 0.1861 ( 1937 PWs) bands (ev): -13.4600 -13.4597 -5.1596 -5.1590 -1.0364 -0.9655 -0.9501 -0.9141 -0.7763 -0.7211 0.4413 0.4443 0.8775 0.8837 1.0248 1.1334 1.5968 1.6456 1.7618 1.8091 6.9183 6.9217 7.2044 7.2225 9.0824 9.0943 12.4887 12.5252 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0282 0.3361 ( 1937 PWs) bands (ev): -13.4093 -13.4090 -5.4646 -5.4641 -1.2213 -1.2194 -0.9441 -0.9387 -0.2592 -0.2411 0.4368 0.4474 0.8708 0.8814 1.2728 1.3320 1.8245 1.8547 2.0341 2.0725 6.3701 6.3795 6.9343 6.9390 8.7007 8.7080 11.7748 11.7916 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0282 0.4861 ( 1931 PWs) bands (ev): -13.3859 -13.3857 -5.4797 -5.4794 -1.3670 -1.3591 -0.9049 -0.8961 -0.2885 -0.2619 0.4120 0.4444 0.8564 0.8782 1.4061 1.4713 1.7983 1.8327 2.2123 2.2546 6.0878 6.1059 7.0607 7.0696 8.9174 8.9263 11.1104 11.1171 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0282-0.4140 ( 1939 PWs) bands (ev): -13.4086 -13.4080 -5.1937 -5.1924 -1.3531 -1.3157 -0.9118 -0.8293 -0.7390 -0.6874 0.3835 0.4443 0.8276 0.8660 1.0729 1.1575 1.5330 1.5583 2.3728 2.4598 6.4312 6.4739 7.4606 7.4675 9.4800 9.5063 10.8958 10.9192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0282-0.2640 ( 1934 PWs) bands (ev): -13.4591 -13.4583 -4.7095 -4.7075 -1.8260 -1.8100 -0.8818 -0.7982 -0.5903 -0.5364 0.3353 0.4120 0.6386 0.6979 0.8456 0.8995 1.2037 1.2388 2.2209 2.3191 7.2379 7.2774 7.8132 7.8347 9.8485 9.8813 11.2527 11.3035 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0282-0.1139 ( 1928 PWs) bands (ev): -13.4990 -13.4983 -4.3924 -4.3907 -2.2261 -2.2210 -0.6370 -0.5508 -0.4880 -0.4532 0.2749 0.3978 0.5338 0.6498 0.8073 0.8871 1.0726 1.0962 1.8492 1.9532 7.7538 7.7591 7.8721 7.8965 9.9843 10.0071 11.8257 11.8998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1738 0.0722 ( 1937 PWs) bands (ev): -13.4600 -13.4597 -5.1596 -5.1590 -1.0364 -0.9655 -0.9501 -0.9141 -0.7763 -0.7211 0.4413 0.4443 0.8775 0.8837 1.0248 1.1334 1.5968 1.6456 1.7618 1.8091 6.9183 6.9217 7.2044 7.2225 9.0824 9.0943 12.4887 12.5253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1738 0.2222 ( 1939 PWs) bands (ev): -13.4228 -13.4228 -5.4582 -5.4582 -1.0693 -1.0693 -0.9825 -0.9720 -0.3195 -0.3195 0.4330 0.4569 0.8715 0.8715 1.3254 1.3254 1.8220 1.8220 1.8934 1.9053 6.7694 6.7694 6.8148 6.8207 8.3662 8.3662 12.4011 12.4013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1738 0.3722 ( 1941 PWs) bands (ev): -13.3921 -13.3921 -5.4776 -5.4776 -1.1864 -1.1748 -0.9651 -0.9523 -0.4264 -0.4082 0.4008 0.4552 0.8307 0.8441 1.5400 1.5775 1.7719 1.7945 2.0205 2.0444 6.6670 6.6779 7.0646 7.0661 8.3647 8.3698 11.5071 11.5135 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1738 0.5222 ( 1936 PWs) bands (ev): -13.3918 -13.3914 -5.2062 -5.2054 -1.3216 -1.2756 -0.9533 -0.8740 -0.7858 -0.7466 0.3370 0.4457 0.7424 0.7813 1.2084 1.2729 1.4644 1.5100 2.4628 2.5161 6.7837 6.8185 7.5567 7.5632 9.1677 9.1860 10.6729 10.6742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1738-0.3779 ( 1935 PWs) bands (ev): -13.4218 -13.4210 -4.7383 -4.7364 -1.8668 -1.8492 -0.9490 -0.8788 -0.5909 -0.5279 0.2495 0.3919 0.5910 0.6209 0.8367 0.9495 1.1948 1.2409 2.6005 2.6739 7.2917 7.3411 7.8890 7.8976 9.9318 9.9702 10.5161 10.5492 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1738-0.2279 ( 1932 PWs) bands (ev): -13.4591 -13.4581 -4.4231 -4.4208 -2.2440 -2.2369 -0.7128 -0.5834 -0.5533 -0.4738 0.1995 0.2423 0.4630 0.5224 0.7546 0.8452 1.1255 1.1630 2.3654 2.4530 7.7717 7.7722 7.9115 7.9495 9.8646 9.8899 11.2256 11.2791 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1738-0.0779 ( 1928 PWs) bands (ev): -13.4759 -13.4752 -4.6941 -4.6926 -1.7972 -1.7863 -0.7658 -0.7420 -0.6145 -0.5642 0.3496 0.3960 0.6069 0.6786 0.8598 0.8747 1.3086 1.3196 1.9653 2.0634 7.3409 7.3414 7.8044 7.8341 9.7574 9.7822 11.7616 11.8286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3195 0.1082 ( 1937 PWs) bands (ev): -13.4093 -13.4090 -5.4646 -5.4641 -1.2213 -1.2194 -0.9441 -0.9387 -0.2592 -0.2411 0.4368 0.4474 0.8708 0.8814 1.2728 1.3320 1.8245 1.8547 2.0341 2.0725 6.3701 6.3795 6.9343 6.9390 8.7007 8.7080 11.7748 11.7916 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3195 0.2583 ( 1941 PWs) bands (ev): -13.3921 -13.3921 -5.4776 -5.4776 -1.1864 -1.1748 -0.9651 -0.9523 -0.4264 -0.4082 0.4008 0.4552 0.8307 0.8441 1.5400 1.5775 1.7719 1.7945 2.0205 2.0444 6.6670 6.6779 7.0646 7.0661 8.3647 8.3698 11.5071 11.5135 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3195 0.4083 ( 1945 PWs) bands (ev): -13.3847 -13.3846 -5.2081 -5.2078 -1.1737 -1.1517 -1.0282 -1.0080 -0.8430 -0.7886 0.3211 0.4494 0.6979 0.7169 1.2838 1.3234 1.4217 1.4754 2.4646 2.4785 7.3494 7.3787 7.4221 7.4254 8.7980 8.8105 10.8729 10.8756 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3195 0.5583 ( 1948 PWs) bands (ev): -13.3923 -13.3920 -4.7555 -4.7546 -1.8697 -1.8610 -0.9167 -0.8871 -0.6506 -0.5758 0.1822 0.3828 0.4665 0.5110 0.9010 1.0545 1.1879 1.2226 2.7797 2.8093 7.6667 7.7006 8.0010 8.0198 9.7691 9.7850 10.1125 10.1248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3195-0.3418 ( 1942 PWs) bands (ev): -13.4094 -13.4087 -4.4614 -4.4596 -2.2374 -2.2311 -0.8206 -0.7536 -0.5794 -0.4885 0.1419 0.2338 0.3858 0.5051 0.7316 0.9001 1.1287 1.1668 2.7793 2.8336 7.7194 7.7338 8.1141 8.1568 9.7213 9.7533 10.7345 10.7509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3195-0.1918 ( 1937 PWs) bands (ev): -13.4231 -13.4222 -4.7246 -4.7229 -1.8120 -1.7982 -0.9058 -0.8390 -0.6839 -0.6228 0.3138 0.3484 0.5484 0.6077 0.8383 0.8748 1.2964 1.3356 2.5022 2.5802 7.1753 7.1919 7.9056 7.9332 9.8654 9.8976 11.0300 11.0837 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3195-0.0418 ( 1939 PWs) bands (ev): -13.4231 -13.4224 -5.1760 -5.1749 -1.2021 -1.1592 -0.9755 -0.9229 -0.7450 -0.6574 0.4104 0.4337 0.8593 0.8857 0.9315 1.0305 1.6269 1.6562 2.1640 2.2543 6.6054 6.6278 7.3340 7.3513 9.4086 9.4304 11.5107 11.5491 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4651 0.1443 ( 1931 PWs) bands (ev): -13.3859 -13.3857 -5.4797 -5.4794 -1.3670 -1.3591 -0.9049 -0.8961 -0.2885 -0.2619 0.4120 0.4444 0.8564 0.8782 1.4061 1.4713 1.7983 1.8327 2.2123 2.2546 6.0878 6.1059 7.0607 7.0696 8.9174 8.9263 11.1104 11.1171 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4651 0.2943 ( 1936 PWs) bands (ev): -13.3918 -13.3914 -5.2062 -5.2054 -1.3216 -1.2756 -0.9533 -0.8740 -0.7858 -0.7466 0.3370 0.4457 0.7424 0.7813 1.2084 1.2729 1.4644 1.5100 2.4628 2.5161 6.7837 6.8185 7.5567 7.5632 9.1677 9.1860 10.6729 10.6742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4651 0.4444 ( 1948 PWs) bands (ev): -13.3923 -13.3920 -4.7555 -4.7546 -1.8697 -1.8610 -0.9167 -0.8871 -0.6506 -0.5758 0.1822 0.3828 0.4665 0.5110 0.9010 1.0545 1.1879 1.2226 2.7797 2.8093 7.6667 7.7006 8.0010 8.0198 9.7691 9.7850 10.1125 10.1248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4651 0.5944 ( 1948 PWs) bands (ev): -13.3872 -13.3870 -4.4780 -4.4775 -2.2217 -2.2202 -0.8662 -0.8438 -0.5843 -0.4971 0.1237 0.2956 0.3260 0.5000 0.7483 0.9699 1.1030 1.1220 2.9153 2.9268 7.7773 7.7896 8.1755 8.1822 9.8716 9.8735 10.4788 10.5034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4651-0.3058 ( 1949 PWs) bands (ev): -13.3806 -13.3802 -4.7498 -4.7490 -1.7879 -1.7799 -1.0331 -1.0006 -0.7123 -0.6736 0.2947 0.4065 0.5913 0.6585 0.8694 0.9565 1.2157 1.2604 2.7710 2.8039 7.2104 7.2244 7.7164 7.7263 10.2091 10.2373 10.6403 10.6776 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4651-0.1557 ( 1940 PWs) bands (ev): -13.3773 -13.3767 -5.1937 -5.1928 -1.2856 -1.2511 -1.0441 -0.9934 -0.7514 -0.6990 0.3964 0.4307 0.8794 0.8985 1.0300 1.0954 1.6020 1.6268 2.4432 2.5111 6.4561 6.4850 7.2366 7.2410 9.7725 9.7910 11.0999 11.1340 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4651-0.0057 ( 1935 PWs) bands (ev): -13.3795 -13.3791 -5.4734 -5.4730 -1.3684 -1.3661 -0.9498 -0.9432 -0.2344 -0.1933 0.4233 0.4706 0.8766 0.9066 1.3114 1.3907 1.8085 1.8647 2.2384 2.2929 6.0000 6.0171 6.9106 6.9212 9.1490 9.1568 11.3318 11.3475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4086-0.0722 ( 1939 PWs) bands (ev): -13.4086 -13.4080 -5.1937 -5.1924 -1.3531 -1.3157 -0.9118 -0.8293 -0.7390 -0.6874 0.3835 0.4443 0.8276 0.8660 1.0729 1.1575 1.5330 1.5583 2.3728 2.4598 6.4312 6.4739 7.4606 7.4675 9.4800 9.5063 10.8958 10.9192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4086 0.0779 ( 1935 PWs) bands (ev): -13.4218 -13.4210 -4.7383 -4.7364 -1.8668 -1.8492 -0.9490 -0.8788 -0.5909 -0.5279 0.2495 0.3919 0.5910 0.6209 0.8367 0.9495 1.1948 1.2409 2.6005 2.6739 7.2917 7.3411 7.8890 7.8976 9.9318 9.9702 10.5161 10.5492 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4086 0.2279 ( 1942 PWs) bands (ev): -13.4094 -13.4087 -4.4614 -4.4596 -2.2374 -2.2311 -0.8206 -0.7536 -0.5794 -0.4885 0.1419 0.2338 0.3858 0.5051 0.7316 0.9001 1.1287 1.1668 2.7793 2.8336 7.7194 7.7338 8.1141 8.1568 9.7213 9.7533 10.7346 10.7509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4086 0.3779 ( 1949 PWs) bands (ev): -13.3806 -13.3802 -4.7498 -4.7490 -1.7879 -1.7799 -1.0331 -1.0006 -0.7123 -0.6736 0.2947 0.4065 0.5913 0.6585 0.8694 0.9565 1.2157 1.2604 2.7710 2.8039 7.2104 7.2244 7.7164 7.7263 10.2091 10.2373 10.6403 10.6776 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4086-0.5222 ( 1953 PWs) bands (ev): -13.3569 -13.3567 -5.2004 -5.2002 -1.2473 -1.2440 -1.1122 -1.1064 -0.7309 -0.7297 0.3926 0.4283 0.8996 0.9133 1.1399 1.1589 1.5722 1.5909 2.4987 2.5045 6.6988 6.7250 6.9071 6.9114 9.9481 9.9524 11.0405 11.0439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4086-0.3722 ( 1939 PWs) bands (ev): -13.3564 -13.3561 -5.4755 -5.4753 -1.3466 -1.3425 -1.0603 -1.0534 -0.2252 -0.2025 0.4324 0.4668 0.8953 0.9141 1.4662 1.5388 1.7877 1.8451 2.1881 2.2239 6.1616 6.1796 6.6333 6.6505 9.3433 9.3496 11.5660 11.5811 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4086-0.2222 ( 1935 PWs) bands (ev): -13.3795 -13.3791 -5.4734 -5.4730 -1.3684 -1.3661 -0.9498 -0.9432 -0.2344 -0.1933 0.4233 0.4706 0.8766 0.9066 1.3114 1.3907 1.8085 1.8647 2.2384 2.2929 6.0000 6.0171 6.9106 6.9212 9.1490 9.1568 11.3318 11.3475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2630-0.0361 ( 1934 PWs) bands (ev): -13.4591 -13.4583 -4.7095 -4.7075 -1.8260 -1.8100 -0.8818 -0.7982 -0.5903 -0.5364 0.3353 0.4120 0.6386 0.6979 0.8456 0.8995 1.2037 1.2388 2.2209 2.3191 7.2379 7.2774 7.8132 7.8347 9.8485 9.8813 11.2527 11.3035 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2630 0.1139 ( 1932 PWs) bands (ev): -13.4591 -13.4581 -4.4231 -4.4208 -2.2440 -2.2369 -0.7128 -0.5834 -0.5533 -0.4738 0.1995 0.2423 0.4630 0.5224 0.7546 0.8452 1.1255 1.1630 2.3654 2.4530 7.7717 7.7722 7.9115 7.9495 9.8646 9.8899 11.2256 11.2790 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2630 0.2640 ( 1937 PWs) bands (ev): -13.4231 -13.4222 -4.7246 -4.7229 -1.8120 -1.7982 -0.9058 -0.8390 -0.6839 -0.6228 0.3138 0.3484 0.5484 0.6077 0.8383 0.8748 1.2964 1.3356 2.5022 2.5802 7.1753 7.1919 7.9056 7.9332 9.8654 9.8976 11.0300 11.0837 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2630 0.4140 ( 1940 PWs) bands (ev): -13.3773 -13.3767 -5.1937 -5.1928 -1.2856 -1.2511 -1.0441 -0.9934 -0.7514 -0.6990 0.3964 0.4307 0.8794 0.8985 1.0300 1.0954 1.6020 1.6268 2.4432 2.5111 6.4561 6.4850 7.2366 7.2410 9.7725 9.7910 11.0999 11.1340 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2630-0.4861 ( 1939 PWs) bands (ev): -13.3564 -13.3561 -5.4755 -5.4753 -1.3466 -1.3425 -1.0603 -1.0534 -0.2252 -0.2025 0.4324 0.4668 0.8953 0.9141 1.4662 1.5388 1.7877 1.8451 2.1881 2.2239 6.1616 6.1796 6.6333 6.6505 9.3433 9.3496 11.5660 11.5811 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2630-0.3361 ( 1954 PWs) bands (ev): -13.3772 -13.3767 -5.4676 -5.4672 -1.2512 -1.2472 -1.0752 -1.0685 -0.2229 -0.1824 0.4497 0.4669 0.9015 0.9029 1.2826 1.3645 1.8394 1.8600 2.1529 2.2082 6.2679 6.2685 6.7054 6.7078 9.1725 9.1771 11.9112 11.9386 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2630-0.1861 ( 1939 PWs) bands (ev): -13.4231 -13.4224 -5.1760 -5.1749 -1.2021 -1.1592 -0.9755 -0.9229 -0.7450 -0.6574 0.4104 0.4337 0.8593 0.8857 0.9315 1.0305 1.6269 1.6562 2.1640 2.2543 6.6054 6.6278 7.3340 7.3513 9.4086 9.4304 11.5107 11.5491 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1174-0.0000 ( 1928 PWs) bands (ev): -13.4990 -13.4983 -4.3924 -4.3907 -2.2261 -2.2210 -0.6370 -0.5508 -0.4880 -0.4532 0.2749 0.3978 0.5338 0.6498 0.8073 0.8871 1.0726 1.0962 1.8492 1.9532 7.7538 7.7591 7.8721 7.8965 9.9843 10.0071 11.8257 11.8998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1174 0.1500 ( 1928 PWs) bands (ev): -13.4759 -13.4752 -4.6941 -4.6926 -1.7972 -1.7863 -0.7658 -0.7420 -0.6145 -0.5642 0.3496 0.3960 0.6069 0.6786 0.8598 0.8747 1.3086 1.3196 1.9653 2.0634 7.3409 7.3414 7.8044 7.8341 9.7574 9.7822 11.7616 11.8286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1174 0.3000 ( 1939 PWs) bands (ev): -13.4231 -13.4224 -5.1760 -5.1749 -1.2021 -1.1592 -0.9755 -0.9229 -0.7450 -0.6574 0.4104 0.4337 0.8593 0.8857 0.9315 1.0305 1.6269 1.6562 2.1640 2.2543 6.6054 6.6278 7.3340 7.3513 9.4086 9.4304 11.5107 11.5491 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1174 0.4501 ( 1935 PWs) bands (ev): -13.3795 -13.3791 -5.4734 -5.4730 -1.3684 -1.3661 -0.9498 -0.9432 -0.2344 -0.1933 0.4233 0.4706 0.8766 0.9066 1.3114 1.3907 1.8085 1.8647 2.2384 2.2929 6.0000 6.0171 6.9106 6.9212 9.1490 9.1568 11.3318 11.3475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1174-0.4501 ( 1935 PWs) bands (ev): -13.3795 -13.3791 -5.4734 -5.4730 -1.3684 -1.3661 -0.9498 -0.9432 -0.2344 -0.1933 0.4233 0.4706 0.8766 0.9066 1.3114 1.3907 1.8085 1.8647 2.2384 2.2929 6.0000 6.0171 6.9106 6.9212 9.1490 9.1568 11.3318 11.3475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1174-0.3000 ( 1939 PWs) bands (ev): -13.4231 -13.4224 -5.1760 -5.1749 -1.2021 -1.1592 -0.9755 -0.9229 -0.7450 -0.6574 0.4104 0.4337 0.8593 0.8857 0.9315 1.0305 1.6269 1.6562 2.1640 2.2543 6.6054 6.6278 7.3340 7.3513 9.4086 9.4304 11.5107 11.5491 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1174-0.1500 ( 1928 PWs) bands (ev): -13.4759 -13.4752 -4.6941 -4.6926 -1.7972 -1.7863 -0.7658 -0.7420 -0.6145 -0.5642 0.3496 0.3960 0.6069 0.6786 0.8598 0.8747 1.3086 1.3196 1.9653 2.0634 7.3409 7.3414 7.8044 7.8341 9.7574 9.7822 11.7616 11.8286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0565 0.0722 ( 1932 PWs) bands (ev): -13.4440 -13.4434 -5.1724 -5.1711 -1.2320 -1.1925 -0.8654 -0.7676 -0.7563 -0.7218 0.4222 0.4494 0.8740 0.8788 1.0059 1.1278 1.5663 1.5705 2.0295 2.1234 6.6257 6.6591 7.3502 7.3569 9.2459 9.2678 11.6382 11.6690 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0565 0.2222 ( 1937 PWs) bands (ev): -13.4093 -13.4090 -5.4646 -5.4641 -1.2213 -1.2194 -0.9441 -0.9387 -0.2592 -0.2411 0.4368 0.4474 0.8708 0.8814 1.2728 1.3320 1.8245 1.8547 2.0341 2.0725 6.3701 6.3795 6.9343 6.9390 8.7007 8.7080 11.7748 11.7916 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0565 0.3722 ( 1946 PWs) bands (ev): -13.3810 -13.3809 -5.4774 -5.4773 -1.2236 -1.2212 -1.0214 -1.0170 -0.3312 -0.3210 0.4155 0.4395 0.8567 0.8704 1.5396 1.5443 1.7674 1.7798 2.0833 2.0911 6.6481 6.6576 6.7173 6.7300 8.8052 8.8146 11.6848 11.6931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0565 0.5222 ( 1946 PWs) bands (ev): -13.3810 -13.3807 -5.2037 -5.2031 -1.2747 -1.2289 -1.0650 -1.0028 -0.7339 -0.6966 0.3658 0.4244 0.8062 0.8386 1.1589 1.1992 1.5081 1.5293 2.4410 2.4795 6.7781 6.8125 7.3287 7.3355 9.4823 9.4981 10.8806 10.8981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0565-0.3779 ( 1941 PWs) bands (ev): -13.4091 -13.4084 -4.7406 -4.7391 -1.8394 -1.8245 -0.9918 -0.9307 -0.6051 -0.5569 0.2986 0.3972 0.5934 0.6269 0.8859 0.9396 1.1531 1.1929 2.6290 2.6914 7.2153 7.2505 7.9235 7.9477 10.0188 10.0629 10.5830 10.6271 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0565-0.2279 ( 1942 PWs) bands (ev): -13.4437 -13.4428 -4.4348 -4.4326 -2.2420 -2.2350 -0.7892 -0.6813 -0.5383 -0.4475 0.1698 0.3275 0.4431 0.5546 0.7795 0.8559 1.0471 1.0969 2.5028 2.5841 7.6156 7.6236 8.0648 8.1129 9.8618 9.9031 11.0324 11.0761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0565-0.0779 ( 1934 PWs) bands (ev): -13.4591 -13.4583 -4.7095 -4.7075 -1.8260 -1.8100 -0.8818 -0.7982 -0.5903 -0.5364 0.3353 0.4120 0.6386 0.6979 0.8456 0.8995 1.2037 1.2388 2.2209 2.3191 7.2379 7.2774 7.8132 7.8347 9.8485 9.8813 11.2527 11.3035 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2021 0.1082 ( 1937 PWs) bands (ev): -13.4093 -13.4090 -5.4646 -5.4641 -1.2213 -1.2194 -0.9441 -0.9387 -0.2592 -0.2411 0.4368 0.4474 0.8708 0.8814 1.2728 1.3320 1.8245 1.8547 2.0341 2.0725 6.3701 6.3795 6.9343 6.9390 8.7007 8.7080 11.7748 11.7916 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2021 0.2583 ( 1941 PWs) bands (ev): -13.3921 -13.3921 -5.4776 -5.4776 -1.1864 -1.1748 -0.9651 -0.9523 -0.4264 -0.4082 0.4008 0.4552 0.8307 0.8441 1.5400 1.5775 1.7719 1.7945 2.0205 2.0444 6.6670 6.6779 7.0646 7.0661 8.3647 8.3698 11.5071 11.5135 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2021 0.4083 ( 1945 PWs) bands (ev): -13.3847 -13.3846 -5.2081 -5.2078 -1.1737 -1.1517 -1.0282 -1.0080 -0.8430 -0.7886 0.3211 0.4494 0.6979 0.7169 1.2838 1.3234 1.4217 1.4754 2.4646 2.4785 7.3494 7.3787 7.4221 7.4254 8.7980 8.8105 10.8729 10.8756 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2021 0.5583 ( 1948 PWs) bands (ev): -13.3923 -13.3920 -4.7555 -4.7546 -1.8697 -1.8610 -0.9167 -0.8871 -0.6506 -0.5758 0.1822 0.3828 0.4665 0.5110 0.9010 1.0545 1.1879 1.2226 2.7797 2.8093 7.6667 7.7006 8.0010 8.0198 9.7691 9.7850 10.1125 10.1248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2021-0.3418 ( 1942 PWs) bands (ev): -13.4094 -13.4087 -4.4614 -4.4596 -2.2374 -2.2311 -0.8206 -0.7536 -0.5794 -0.4885 0.1419 0.2338 0.3858 0.5051 0.7316 0.9001 1.1287 1.1668 2.7793 2.8336 7.7194 7.7338 8.1141 8.1568 9.7213 9.7533 10.7346 10.7511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2021-0.1918 ( 1937 PWs) bands (ev): -13.4231 -13.4222 -4.7246 -4.7229 -1.8120 -1.7982 -0.9058 -0.8390 -0.6839 -0.6228 0.3138 0.3484 0.5484 0.6077 0.8383 0.8748 1.2964 1.3356 2.5022 2.5802 7.1753 7.1919 7.9056 7.9332 9.8654 9.8976 11.0300 11.0837 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2021-0.0418 ( 1939 PWs) bands (ev): -13.4231 -13.4224 -5.1760 -5.1749 -1.2021 -1.1592 -0.9755 -0.9229 -0.7450 -0.6574 0.4104 0.4337 0.8593 0.8857 0.9315 1.0305 1.6269 1.6562 2.1640 2.2543 6.6054 6.6278 7.3340 7.3513 9.4086 9.4304 11.5107 11.5491 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3477 0.1443 ( 1946 PWs) bands (ev): -13.3810 -13.3809 -5.4774 -5.4773 -1.2236 -1.2212 -1.0214 -1.0170 -0.3312 -0.3210 0.4155 0.4395 0.8567 0.8704 1.5396 1.5443 1.7674 1.7798 2.0833 2.0911 6.6481 6.6576 6.7173 6.7300 8.8052 8.8146 11.6848 11.6932 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3477 0.2943 ( 1945 PWs) bands (ev): -13.3847 -13.3846 -5.2081 -5.2078 -1.1737 -1.1517 -1.0282 -1.0080 -0.8430 -0.7886 0.3211 0.4494 0.6979 0.7169 1.2838 1.3234 1.4217 1.4754 2.4646 2.4785 7.3494 7.3787 7.4221 7.4254 8.7980 8.8105 10.8729 10.8756 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3477 0.4444 ( 1942 PWs) bands (ev): -13.3850 -13.3850 -4.7598 -4.7598 -1.8742 -1.8742 -0.7834 -0.7834 -0.7803 -0.6839 0.1371 0.3797 0.3797 0.4389 0.9282 1.1456 1.2151 1.2151 2.8592 2.8592 8.0540 8.0540 8.0831 8.1026 9.2880 9.2880 10.1435 10.1442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3477 0.5944 ( 1952 PWs) bands (ev): -13.3820 -13.3817 -4.4823 -4.4816 -2.2212 -2.2185 -0.7899 -0.7859 -0.6955 -0.6094 0.0817 0.2489 0.2971 0.4767 0.7603 1.0238 1.1832 1.1986 3.0098 3.0303 7.8751 7.8818 8.0911 8.0930 9.7371 9.7752 10.2481 10.2850 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3477-0.3058 ( 1946 PWs) bands (ev): -13.3779 -13.3774 -4.7484 -4.7472 -1.7757 -1.7651 -0.9422 -0.9047 -0.8706 -0.8254 0.2771 0.4296 0.5703 0.5765 0.8696 0.9863 1.3157 1.3685 2.8352 2.8823 7.1150 7.1210 7.6892 7.6969 10.0557 10.0620 10.7257 10.7570 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3477-0.1557 ( 1935 PWs) bands (ev): -13.3759 -13.3752 -5.1876 -5.1867 -1.1980 -1.1572 -1.1000 -1.0986 -0.7752 -0.7103 0.4105 0.4491 0.8610 0.8762 0.9772 1.0649 1.6785 1.6979 2.4419 2.5139 6.4601 6.4633 7.1695 7.1772 9.7973 9.8172 11.3663 11.4190 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3477-0.0057 ( 1954 PWs) bands (ev): -13.3772 -13.3767 -5.4676 -5.4672 -1.2512 -1.2472 -1.0752 -1.0685 -0.2229 -0.1824 0.4497 0.4669 0.9015 0.9029 1.2826 1.3645 1.8394 1.8600 2.1529 2.2082 6.2679 6.2685 6.7054 6.7078 9.1725 9.1771 11.9112 11.9386 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4933 0.1804 ( 1946 PWs) bands (ev): -13.3810 -13.3807 -5.2037 -5.2031 -1.2747 -1.2289 -1.0650 -1.0028 -0.7339 -0.6966 0.3658 0.4244 0.8062 0.8386 1.1589 1.1992 1.5081 1.5293 2.4410 2.4795 6.7781 6.8125 7.3287 7.3355 9.4823 9.4981 10.8806 10.8981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4933 0.3304 ( 1948 PWs) bands (ev): -13.3923 -13.3920 -4.7555 -4.7546 -1.8697 -1.8610 -0.9167 -0.8871 -0.6506 -0.5758 0.1822 0.3828 0.4665 0.5110 0.9010 1.0545 1.1879 1.2226 2.7797 2.8093 7.6667 7.7006 8.0010 8.0198 9.7691 9.7850 10.1125 10.1248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4933 0.4804 ( 1952 PWs) bands (ev): -13.3820 -13.3817 -4.4823 -4.4816 -2.2212 -2.2185 -0.7899 -0.7859 -0.6955 -0.6094 0.0817 0.2489 0.2971 0.4767 0.7603 1.0238 1.1832 1.1986 3.0098 3.0303 7.8751 7.8818 8.0911 8.0930 9.7371 9.7752 10.2481 10.2850 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4933 0.6305 ( 1954 PWs) bands (ev): -13.3577 -13.3575 -4.7603 -4.7600 -1.7362 -1.7343 -1.0378 -1.0223 -0.9169 -0.8704 0.2879 0.4960 0.5580 0.6117 0.9633 1.1298 1.2613 1.3016 3.0019 3.0146 7.1631 7.1663 7.3376 7.3488 10.4440 10.4597 10.5088 10.5153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4933-0.2697 ( 1937 PWs) bands (ev): -13.3377 -13.3374 -5.1999 -5.1995 -1.2731 -1.2605 -1.1658 -1.1490 -0.7879 -0.7690 0.4218 0.5028 0.8535 0.8699 1.2220 1.2847 1.6228 1.6621 2.6637 2.7002 6.3619 6.3725 6.7417 6.7470 10.1739 10.1848 11.0636 11.0942 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4933-0.1197 ( 1932 PWs) bands (ev): -13.3371 -13.3367 -5.4725 -5.4722 -1.3576 -1.3550 -1.1754 -1.1695 -0.1580 -0.1311 0.4718 0.5016 0.9174 0.9352 1.4398 1.5304 1.8559 1.8962 2.2744 2.3340 5.9669 5.9778 6.4516 6.4630 9.6083 9.6122 11.7170 11.7426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4933 0.0304 ( 1939 PWs) bands (ev): -13.3564 -13.3561 -5.4755 -5.4753 -1.3466 -1.3425 -1.0603 -1.0534 -0.2252 -0.2025 0.4324 0.4668 0.8953 0.9141 1.4662 1.5388 1.7877 1.8451 2.1881 2.2239 6.1616 6.1796 6.6333 6.6505 9.3433 9.3496 11.5660 11.5811 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3804-0.0361 ( 1941 PWs) bands (ev): -13.4091 -13.4084 -4.7406 -4.7391 -1.8394 -1.8245 -0.9918 -0.9307 -0.6051 -0.5569 0.2986 0.3972 0.5934 0.6269 0.8859 0.9396 1.1531 1.1929 2.6290 2.6914 7.2153 7.2505 7.9235 7.9477 10.0188 10.0629 10.5830 10.6271 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3804 0.1139 ( 1942 PWs) bands (ev): -13.4094 -13.4087 -4.4614 -4.4596 -2.2374 -2.2311 -0.8206 -0.7536 -0.5794 -0.4885 0.1419 0.2338 0.3858 0.5051 0.7316 0.9001 1.1287 1.1668 2.7793 2.8336 7.7194 7.7338 8.1141 8.1568 9.7213 9.7533 10.7345 10.7509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3804 0.2640 ( 1946 PWs) bands (ev): -13.3779 -13.3774 -4.7484 -4.7472 -1.7757 -1.7651 -0.9422 -0.9047 -0.8706 -0.8254 0.2771 0.4296 0.5703 0.5765 0.8696 0.9863 1.3157 1.3685 2.8352 2.8823 7.1150 7.1210 7.6892 7.6969 10.0557 10.0620 10.7257 10.7569 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3804 0.4140 ( 1937 PWs) bands (ev): -13.3377 -13.3374 -5.1999 -5.1995 -1.2731 -1.2605 -1.1658 -1.1490 -0.7879 -0.7690 0.4218 0.5028 0.8535 0.8699 1.2220 1.2847 1.6228 1.6621 2.6637 2.7002 6.3619 6.3725 6.7417 6.7470 10.1739 10.1848 11.0636 11.0942 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3804-0.4861 ( 1945 PWs) bands (ev): -13.3193 -13.3190 -5.4751 -5.4750 -1.3857 -1.3857 -1.2489 -1.2443 -0.1104 -0.1064 0.4846 0.5123 0.9278 0.9286 1.6290 1.6497 1.8891 1.8927 2.2930 2.3349 6.0115 6.0185 6.1205 6.1245 9.7855 9.7867 11.5859 11.5902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3804-0.3361 ( 1932 PWs) bands (ev): -13.3371 -13.3367 -5.4725 -5.4722 -1.3576 -1.3550 -1.1754 -1.1695 -0.1580 -0.1311 0.4718 0.5016 0.9174 0.9352 1.4398 1.5304 1.8559 1.8962 2.2744 2.3340 5.9669 5.9778 6.4516 6.4630 9.6083 9.6122 11.7170 11.7426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3804-0.1861 ( 1940 PWs) bands (ev): -13.3773 -13.3767 -5.1937 -5.1928 -1.2856 -1.2511 -1.0441 -0.9934 -0.7514 -0.6990 0.3964 0.4307 0.8794 0.8985 1.0300 1.0954 1.6020 1.6268 2.4432 2.5111 6.4561 6.4850 7.2366 7.2410 9.7725 9.7910 11.0999 11.1340 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2348 0.0000 ( 1942 PWs) bands (ev): -13.4437 -13.4428 -4.4348 -4.4326 -2.2420 -2.2350 -0.7892 -0.6813 -0.5383 -0.4475 0.1698 0.3275 0.4431 0.5546 0.7795 0.8559 1.0471 1.0969 2.5028 2.5841 7.6156 7.6236 8.0648 8.1129 9.8618 9.9031 11.0324 11.0761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2348 0.1500 ( 1937 PWs) bands (ev): -13.4231 -13.4222 -4.7246 -4.7229 -1.8120 -1.7982 -0.9058 -0.8390 -0.6839 -0.6228 0.3138 0.3484 0.5484 0.6077 0.8383 0.8748 1.2964 1.3356 2.5022 2.5802 7.1753 7.1919 7.9056 7.9332 9.8654 9.8976 11.0300 11.0837 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2348 0.3000 ( 1935 PWs) bands (ev): -13.3759 -13.3752 -5.1876 -5.1867 -1.1980 -1.1572 -1.1000 -1.0986 -0.7752 -0.7103 0.4105 0.4491 0.8610 0.8762 0.9772 1.0649 1.6785 1.6979 2.4419 2.5139 6.4601 6.4633 7.1695 7.1772 9.7973 9.8172 11.3663 11.4190 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2348 0.4501 ( 1932 PWs) bands (ev): -13.3371 -13.3367 -5.4725 -5.4722 -1.3576 -1.3550 -1.1754 -1.1695 -0.1580 -0.1311 0.4718 0.5016 0.9174 0.9352 1.4398 1.5304 1.8559 1.8962 2.2744 2.3340 5.9669 5.9778 6.4516 6.4630 9.6083 9.6122 11.7170 11.7426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2348-0.4501 ( 1932 PWs) bands (ev): -13.3371 -13.3367 -5.4725 -5.4722 -1.3576 -1.3550 -1.1754 -1.1695 -0.1580 -0.1311 0.4718 0.5016 0.9174 0.9352 1.4398 1.5304 1.8559 1.8962 2.2744 2.3340 5.9669 5.9778 6.4516 6.4630 9.6083 9.6122 11.7170 11.7426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2348-0.3000 ( 1935 PWs) bands (ev): -13.3759 -13.3752 -5.1876 -5.1867 -1.1980 -1.1572 -1.1000 -1.0986 -0.7752 -0.7103 0.4105 0.4491 0.8610 0.8762 0.9772 1.0649 1.6785 1.6979 2.4419 2.5139 6.4601 6.4633 7.1695 7.1772 9.7973 9.8172 11.3663 11.4190 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2348-0.1500 ( 1937 PWs) bands (ev): -13.4231 -13.4222 -4.7246 -4.7229 -1.8120 -1.7982 -0.9058 -0.8390 -0.6839 -0.6228 0.3138 0.3484 0.5484 0.6077 0.8383 0.8748 1.2964 1.3356 2.5022 2.5802 7.1753 7.1919 7.9056 7.9332 9.8654 9.8976 11.0300 11.0837 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0892 0.0361 ( 1934 PWs) bands (ev): -13.4591 -13.4583 -4.7095 -4.7075 -1.8260 -1.8100 -0.8818 -0.7982 -0.5903 -0.5364 0.3353 0.4120 0.6386 0.6979 0.8456 0.8995 1.2037 1.2388 2.2209 2.3191 7.2379 7.2774 7.8132 7.8347 9.8485 9.8813 11.2527 11.3035 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0892 0.1861 ( 1939 PWs) bands (ev): -13.4231 -13.4224 -5.1760 -5.1749 -1.2021 -1.1592 -0.9755 -0.9229 -0.7450 -0.6574 0.4104 0.4337 0.8593 0.8857 0.9315 1.0305 1.6269 1.6562 2.1640 2.2543 6.6054 6.6278 7.3340 7.3513 9.4086 9.4304 11.5107 11.5491 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0892 0.3361 ( 1954 PWs) bands (ev): -13.3772 -13.3767 -5.4676 -5.4672 -1.2512 -1.2472 -1.0752 -1.0685 -0.2229 -0.1824 0.4497 0.4669 0.9015 0.9029 1.2826 1.3645 1.8394 1.8600 2.1529 2.2082 6.2679 6.2685 6.7054 6.7078 9.1725 9.1771 11.9111 11.9385 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0892 0.4861 ( 1939 PWs) bands (ev): -13.3564 -13.3561 -5.4755 -5.4753 -1.3466 -1.3425 -1.0603 -1.0534 -0.2252 -0.2025 0.4324 0.4668 0.8953 0.9141 1.4662 1.5388 1.7877 1.8451 2.1881 2.2239 6.1616 6.1796 6.6333 6.6505 9.3433 9.3496 11.5660 11.5811 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0892-0.4140 ( 1940 PWs) bands (ev): -13.3773 -13.3767 -5.1937 -5.1928 -1.2856 -1.2511 -1.0441 -0.9934 -0.7514 -0.6990 0.3964 0.4307 0.8794 0.8985 1.0300 1.0954 1.6020 1.6268 2.4432 2.5111 6.4561 6.4850 7.2366 7.2410 9.7725 9.7910 11.0999 11.1340 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0892-0.2640 ( 1937 PWs) bands (ev): -13.4231 -13.4222 -4.7246 -4.7229 -1.8120 -1.7982 -0.9058 -0.8390 -0.6839 -0.6228 0.3138 0.3484 0.5484 0.6077 0.8383 0.8748 1.2964 1.3356 2.5022 2.5802 7.1753 7.1919 7.9056 7.9332 9.8654 9.8976 11.0300 11.0837 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0892-0.1139 ( 1932 PWs) bands (ev): -13.4591 -13.4581 -4.4231 -4.4208 -2.2440 -2.2369 -0.7128 -0.5834 -0.5533 -0.4738 0.1995 0.2423 0.4630 0.5224 0.7546 0.8452 1.1255 1.1630 2.3654 2.4530 7.7717 7.7722 7.9115 7.9495 9.8646 9.8899 11.2256 11.2791 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0847 0.1082 ( 1937 PWs) bands (ev): -13.3981 -13.3979 -5.4762 -5.4757 -1.3935 -1.3904 -0.8617 -0.8606 -0.2221 -0.2087 0.4253 0.4401 0.8699 0.8756 1.3046 1.3614 1.8449 1.8451 2.2472 2.2942 5.9270 5.9452 7.1052 7.1082 8.9395 8.9504 11.0897 11.0988 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0847 0.2583 ( 1931 PWs) bands (ev): -13.3859 -13.3857 -5.4797 -5.4794 -1.3670 -1.3591 -0.9049 -0.8961 -0.2885 -0.2619 0.4120 0.4444 0.8564 0.8782 1.4061 1.4713 1.7983 1.8327 2.2123 2.2546 6.0878 6.1059 7.0607 7.0696 8.9174 8.9263 11.1104 11.1171 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0847 0.4083 ( 1946 PWs) bands (ev): -13.3810 -13.3807 -5.2037 -5.2031 -1.2747 -1.2289 -1.0650 -1.0028 -0.7339 -0.6966 0.3658 0.4244 0.8062 0.8386 1.1589 1.1992 1.5081 1.5293 2.4410 2.4795 6.7781 6.8125 7.3287 7.3355 9.4823 9.4981 10.8806 10.8981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0847 0.5583 ( 1949 PWs) bands (ev): -13.3868 -13.3868 -4.7528 -4.7523 -1.8276 -1.8242 -0.9943 -0.9880 -0.6196 -0.5918 0.3082 0.3720 0.5832 0.6139 0.9350 0.9797 1.1111 1.1310 2.7331 2.7387 7.4314 7.4583 7.8633 7.8645 10.2351 10.2426 10.2981 10.3118 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0847-0.3418 ( 1948 PWs) bands (ev): -13.3993 -13.3989 -4.4687 -4.4677 -2.2261 -2.2224 -0.8882 -0.8486 -0.5143 -0.4750 0.2209 0.2843 0.4681 0.5030 0.8339 0.9023 0.9534 1.0122 2.7931 2.8251 7.6363 7.6423 8.2203 8.2555 9.8398 9.8763 10.7564 10.7722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0847-0.1918 ( 1941 PWs) bands (ev): -13.4091 -13.4084 -4.7406 -4.7391 -1.8394 -1.8245 -0.9918 -0.9307 -0.6051 -0.5569 0.2986 0.3972 0.5934 0.6269 0.8859 0.9396 1.1531 1.1929 2.6290 2.6914 7.2153 7.2505 7.9235 7.9477 10.0188 10.0629 10.5830 10.6271 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0847-0.0418 ( 1939 PWs) bands (ev): -13.4086 -13.4080 -5.1937 -5.1924 -1.3531 -1.3157 -0.9118 -0.8293 -0.7390 -0.6874 0.3835 0.4443 0.8276 0.8660 1.0729 1.1575 1.5330 1.5583 2.3728 2.4598 6.4312 6.4739 7.4606 7.4675 9.4800 9.5063 10.8958 10.9192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2303 0.1443 ( 1931 PWs) bands (ev): -13.3859 -13.3857 -5.4797 -5.4794 -1.3670 -1.3591 -0.9049 -0.8961 -0.2885 -0.2619 0.4120 0.4444 0.8564 0.8782 1.4061 1.4713 1.7983 1.8327 2.2123 2.2546 6.0878 6.1059 7.0607 7.0696 8.9174 8.9263 11.1104 11.1171 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2303 0.2943 ( 1936 PWs) bands (ev): -13.3918 -13.3914 -5.2062 -5.2054 -1.3216 -1.2756 -0.9533 -0.8740 -0.7858 -0.7466 0.3370 0.4457 0.7424 0.7813 1.2084 1.2729 1.4644 1.5100 2.4628 2.5161 6.7837 6.8185 7.5567 7.5632 9.1677 9.1860 10.6729 10.6742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2303 0.4444 ( 1948 PWs) bands (ev): -13.3923 -13.3920 -4.7555 -4.7546 -1.8697 -1.8610 -0.9167 -0.8871 -0.6506 -0.5758 0.1822 0.3828 0.4665 0.5110 0.9010 1.0545 1.1879 1.2226 2.7797 2.8093 7.6667 7.7006 8.0010 8.0198 9.7691 9.7850 10.1125 10.1248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2303 0.5944 ( 1948 PWs) bands (ev): -13.3872 -13.3870 -4.4780 -4.4775 -2.2217 -2.2202 -0.8662 -0.8438 -0.5843 -0.4971 0.1237 0.2956 0.3260 0.5000 0.7483 0.9699 1.1030 1.1220 2.9153 2.9268 7.7773 7.7896 8.1755 8.1822 9.8716 9.8735 10.4787 10.5034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2303-0.3058 ( 1949 PWs) bands (ev): -13.3806 -13.3802 -4.7498 -4.7490 -1.7879 -1.7799 -1.0331 -1.0006 -0.7123 -0.6736 0.2947 0.4065 0.5913 0.6585 0.8694 0.9565 1.2157 1.2604 2.7710 2.8039 7.2104 7.2244 7.7164 7.7263 10.2091 10.2373 10.6403 10.6776 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2303-0.1557 ( 1940 PWs) bands (ev): -13.3773 -13.3767 -5.1937 -5.1928 -1.2856 -1.2511 -1.0441 -0.9934 -0.7514 -0.6990 0.3964 0.4307 0.8794 0.8985 1.0300 1.0954 1.6020 1.6268 2.4432 2.5111 6.4561 6.4850 7.2366 7.2410 9.7725 9.7910 11.0999 11.1340 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2303-0.0057 ( 1935 PWs) bands (ev): -13.3795 -13.3791 -5.4734 -5.4730 -1.3684 -1.3661 -0.9498 -0.9432 -0.2344 -0.1933 0.4233 0.4706 0.8766 0.9066 1.3114 1.3907 1.8085 1.8647 2.2384 2.2929 6.0000 6.0171 6.9106 6.9212 9.1490 9.1568 11.3318 11.3475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3759 0.1804 ( 1946 PWs) bands (ev): -13.3810 -13.3807 -5.2037 -5.2031 -1.2747 -1.2289 -1.0650 -1.0028 -0.7339 -0.6966 0.3658 0.4244 0.8062 0.8386 1.1589 1.1992 1.5081 1.5293 2.4410 2.4795 6.7781 6.8125 7.3287 7.3355 9.4823 9.4981 10.8806 10.8981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3759 0.3304 ( 1948 PWs) bands (ev): -13.3923 -13.3920 -4.7555 -4.7546 -1.8697 -1.8610 -0.9167 -0.8871 -0.6506 -0.5758 0.1822 0.3828 0.4665 0.5110 0.9010 1.0545 1.1879 1.2226 2.7797 2.8093 7.6667 7.7006 8.0010 8.0198 9.7691 9.7850 10.1125 10.1248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3759 0.4804 ( 1952 PWs) bands (ev): -13.3820 -13.3817 -4.4823 -4.4816 -2.2212 -2.2185 -0.7899 -0.7859 -0.6955 -0.6094 0.0817 0.2489 0.2971 0.4767 0.7603 1.0238 1.1832 1.1986 3.0098 3.0303 7.8751 7.8818 8.0911 8.0930 9.7372 9.7752 10.2481 10.2854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3759 0.6305 ( 1954 PWs) bands (ev): -13.3577 -13.3575 -4.7603 -4.7600 -1.7362 -1.7343 -1.0378 -1.0223 -0.9169 -0.8704 0.2879 0.4960 0.5580 0.6117 0.9633 1.1298 1.2613 1.3016 3.0019 3.0146 7.1631 7.1663 7.3376 7.3488 10.4440 10.4597 10.5088 10.5153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3759-0.2697 ( 1937 PWs) bands (ev): -13.3377 -13.3374 -5.1999 -5.1995 -1.2731 -1.2605 -1.1658 -1.1490 -0.7879 -0.7690 0.4218 0.5028 0.8535 0.8699 1.2220 1.2847 1.6228 1.6621 2.6637 2.7002 6.3619 6.3725 6.7417 6.7470 10.1739 10.1848 11.0636 11.0942 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3759-0.1197 ( 1932 PWs) bands (ev): -13.3371 -13.3367 -5.4725 -5.4722 -1.3576 -1.3550 -1.1754 -1.1695 -0.1580 -0.1311 0.4718 0.5016 0.9174 0.9352 1.4398 1.5304 1.8559 1.8962 2.2744 2.3340 5.9669 5.9778 6.4516 6.4630 9.6083 9.6122 11.7170 11.7426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3759 0.0304 ( 1939 PWs) bands (ev): -13.3564 -13.3561 -5.4755 -5.4753 -1.3466 -1.3425 -1.0603 -1.0534 -0.2252 -0.2025 0.4324 0.4668 0.8953 0.9141 1.4662 1.5388 1.7877 1.8451 2.1881 2.2239 6.1616 6.1796 6.6333 6.6505 9.3433 9.3496 11.5660 11.5811 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5215 0.2165 ( 1949 PWs) bands (ev): -13.3868 -13.3868 -4.7528 -4.7523 -1.8276 -1.8242 -0.9943 -0.9880 -0.6196 -0.5918 0.3082 0.3720 0.5832 0.6139 0.9350 0.9797 1.1111 1.1310 2.7331 2.7387 7.4314 7.4583 7.8633 7.8645 10.2351 10.2426 10.2981 10.3118 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5215 0.3665 ( 1948 PWs) bands (ev): -13.3872 -13.3870 -4.4780 -4.4775 -2.2217 -2.2202 -0.8662 -0.8438 -0.5843 -0.4971 0.1237 0.2956 0.3260 0.5000 0.7483 0.9699 1.1030 1.1220 2.9153 2.9268 7.7773 7.7896 8.1755 8.1822 9.8716 9.8735 10.4787 10.5034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5215 0.5165 ( 1954 PWs) bands (ev): -13.3577 -13.3575 -4.7603 -4.7600 -1.7362 -1.7343 -1.0378 -1.0223 -0.9169 -0.8704 0.2879 0.4960 0.5580 0.6117 0.9633 1.1298 1.2613 1.3016 3.0019 3.0146 7.1631 7.1663 7.3376 7.3488 10.4440 10.4597 10.5088 10.5153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5215 0.6665 ( 1952 PWs) bands (ev): -13.3199 -13.3199 -5.2047 -5.2047 -1.2858 -1.2858 -1.2380 -1.2154 -0.8036 -0.8036 0.4570 0.5607 0.8388 0.8388 1.4829 1.4829 1.5086 1.6025 2.8605 2.8605 6.2787 6.2787 6.3764 6.3901 10.2434 10.2434 11.1291 11.1296 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5215-0.2336 ( 1949 PWs) bands (ev): -13.3026 -13.3025 -5.4765 -5.4763 -1.4086 -1.4083 -1.3490 -1.3431 -0.0573 -0.0551 0.5162 0.5402 0.9292 0.9332 1.6885 1.7331 1.9198 1.9350 2.4680 2.5034 5.7523 5.7552 5.9346 5.9410 9.9250 9.9253 11.5365 11.5559 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5215-0.0836 ( 1945 PWs) bands (ev): -13.3193 -13.3190 -5.4751 -5.4750 -1.3857 -1.3857 -1.2489 -1.2443 -0.1104 -0.1064 0.4846 0.5123 0.9278 0.9286 1.6290 1.6497 1.8891 1.8927 2.2930 2.3349 6.0115 6.0185 6.1205 6.1245 9.7855 9.7867 11.5859 11.5902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5215 0.0664 ( 1953 PWs) bands (ev): -13.3569 -13.3567 -5.2004 -5.2002 -1.2473 -1.2440 -1.1122 -1.1064 -0.7309 -0.7297 0.3926 0.4283 0.8996 0.9133 1.1399 1.1589 1.5722 1.5909 2.4987 2.5045 6.6988 6.7250 6.9071 6.9114 9.9481 9.9524 11.0405 11.0439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3522-0.0000 ( 1948 PWs) bands (ev): -13.3993 -13.3989 -4.4687 -4.4677 -2.2261 -2.2224 -0.8882 -0.8486 -0.5143 -0.4750 0.2209 0.2843 0.4681 0.5030 0.8339 0.9023 0.9534 1.0122 2.7931 2.8251 7.6363 7.6423 8.2203 8.2555 9.8398 9.8763 10.7564 10.7722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3522 0.1500 ( 1949 PWs) bands (ev): -13.3806 -13.3802 -4.7498 -4.7490 -1.7879 -1.7799 -1.0331 -1.0006 -0.7123 -0.6736 0.2947 0.4065 0.5913 0.6585 0.8694 0.9565 1.2157 1.2604 2.7710 2.8039 7.2104 7.2244 7.7164 7.7263 10.2091 10.2373 10.6403 10.6776 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3522 0.3000 ( 1937 PWs) bands (ev): -13.3377 -13.3374 -5.1999 -5.1995 -1.2731 -1.2605 -1.1658 -1.1490 -0.7879 -0.7690 0.4218 0.5028 0.8535 0.8699 1.2220 1.2847 1.6228 1.6621 2.6637 2.7002 6.3619 6.3725 6.7417 6.7470 10.1739 10.1848 11.0636 11.0942 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3522 0.4501 ( 1949 PWs) bands (ev): -13.3026 -13.3025 -5.4765 -5.4763 -1.4086 -1.4083 -1.3490 -1.3431 -0.0573 -0.0551 0.5162 0.5402 0.9292 0.9332 1.6885 1.7331 1.9198 1.9350 2.4680 2.5034 5.7523 5.7552 5.9346 5.9410 9.9250 9.9253 11.5365 11.5558 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3522-0.4501 ( 1949 PWs) bands (ev): -13.3026 -13.3025 -5.4765 -5.4763 -1.4086 -1.4083 -1.3490 -1.3431 -0.0573 -0.0551 0.5162 0.5402 0.9292 0.9332 1.6885 1.7331 1.9198 1.9350 2.4680 2.5034 5.7523 5.7552 5.9346 5.9410 9.9250 9.9253 11.5365 11.5558 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3522-0.3000 ( 1937 PWs) bands (ev): -13.3377 -13.3374 -5.1999 -5.1995 -1.2731 -1.2605 -1.1658 -1.1490 -0.7879 -0.7690 0.4218 0.5028 0.8535 0.8699 1.2220 1.2847 1.6228 1.6621 2.6637 2.7002 6.3619 6.3725 6.7417 6.7470 10.1739 10.1848 11.0636 11.0942 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3522-0.1500 ( 1949 PWs) bands (ev): -13.3806 -13.3802 -4.7498 -4.7490 -1.7879 -1.7799 -1.0331 -1.0006 -0.7123 -0.6736 0.2947 0.4065 0.5913 0.6585 0.8694 0.9565 1.2157 1.2604 2.7710 2.8039 7.2104 7.2244 7.7164 7.7263 10.2091 10.2373 10.6403 10.6776 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2065 0.0361 ( 1941 PWs) bands (ev): -13.4091 -13.4084 -4.7406 -4.7391 -1.8394 -1.8245 -0.9918 -0.9307 -0.6051 -0.5569 0.2986 0.3972 0.5934 0.6269 0.8859 0.9396 1.1531 1.1929 2.6290 2.6914 7.2153 7.2505 7.9235 7.9477 10.0188 10.0629 10.5830 10.6271 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2065 0.1861 ( 1940 PWs) bands (ev): -13.3773 -13.3767 -5.1937 -5.1928 -1.2856 -1.2511 -1.0441 -0.9934 -0.7514 -0.6990 0.3964 0.4307 0.8794 0.8985 1.0300 1.0954 1.6020 1.6268 2.4432 2.5111 6.4561 6.4850 7.2366 7.2410 9.7725 9.7910 11.0999 11.1340 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2065 0.3361 ( 1932 PWs) bands (ev): -13.3371 -13.3367 -5.4725 -5.4722 -1.3576 -1.3550 -1.1754 -1.1695 -0.1580 -0.1311 0.4718 0.5016 0.9174 0.9352 1.4398 1.5304 1.8559 1.8962 2.2744 2.3340 5.9669 5.9778 6.4516 6.4630 9.6083 9.6122 11.7170 11.7426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2065 0.4861 ( 1945 PWs) bands (ev): -13.3193 -13.3190 -5.4751 -5.4750 -1.3857 -1.3857 -1.2489 -1.2443 -0.1104 -0.1064 0.4846 0.5123 0.9278 0.9286 1.6290 1.6497 1.8891 1.8927 2.2930 2.3349 6.0115 6.0185 6.1205 6.1245 9.7855 9.7867 11.5859 11.5902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2065-0.4140 ( 1937 PWs) bands (ev): -13.3377 -13.3374 -5.1999 -5.1995 -1.2731 -1.2605 -1.1658 -1.1490 -0.7879 -0.7690 0.4218 0.5028 0.8535 0.8699 1.2220 1.2847 1.6228 1.6621 2.6637 2.7002 6.3619 6.3725 6.7417 6.7470 10.1739 10.1848 11.0636 11.0942 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2065-0.2640 ( 1946 PWs) bands (ev): -13.3779 -13.3774 -4.7484 -4.7472 -1.7757 -1.7651 -0.9422 -0.9047 -0.8706 -0.8254 0.2771 0.4296 0.5703 0.5765 0.8696 0.9863 1.3157 1.3685 2.8352 2.8823 7.1150 7.1210 7.6892 7.6969 10.0557 10.0620 10.7257 10.7570 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2065-0.1139 ( 1942 PWs) bands (ev): -13.4094 -13.4087 -4.4614 -4.4596 -2.2374 -2.2311 -0.8206 -0.7536 -0.5794 -0.4885 0.1419 0.2338 0.3858 0.5051 0.7316 0.9001 1.1287 1.1668 2.7793 2.8336 7.7194 7.7338 8.1141 8.1568 9.7213 9.7533 10.7345 10.7509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0609 0.0722 ( 1939 PWs) bands (ev): -13.4086 -13.4080 -5.1937 -5.1924 -1.3531 -1.3157 -0.9118 -0.8293 -0.7390 -0.6874 0.3835 0.4443 0.8276 0.8660 1.0729 1.1575 1.5330 1.5583 2.3728 2.4598 6.4312 6.4739 7.4606 7.4675 9.4800 9.5063 10.8958 10.9192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0609 0.2222 ( 1935 PWs) bands (ev): -13.3795 -13.3791 -5.4734 -5.4730 -1.3684 -1.3661 -0.9498 -0.9432 -0.2344 -0.1933 0.4233 0.4706 0.8766 0.9066 1.3114 1.3907 1.8085 1.8647 2.2384 2.2929 6.0000 6.0171 6.9106 6.9212 9.1490 9.1568 11.3318 11.3475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0609 0.3722 ( 1939 PWs) bands (ev): -13.3564 -13.3561 -5.4755 -5.4753 -1.3466 -1.3425 -1.0603 -1.0534 -0.2252 -0.2025 0.4324 0.4668 0.8953 0.9141 1.4662 1.5388 1.7877 1.8451 2.1881 2.2239 6.1616 6.1796 6.6333 6.6505 9.3433 9.3496 11.5660 11.5811 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0609 0.5222 ( 1953 PWs) bands (ev): -13.3569 -13.3567 -5.2004 -5.2002 -1.2473 -1.2440 -1.1122 -1.1064 -0.7309 -0.7297 0.3926 0.4283 0.8996 0.9133 1.1399 1.1589 1.5722 1.5909 2.4987 2.5045 6.6988 6.7250 6.9071 6.9114 9.9481 9.9524 11.0405 11.0439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0609-0.3779 ( 1949 PWs) bands (ev): -13.3806 -13.3802 -4.7498 -4.7490 -1.7879 -1.7799 -1.0331 -1.0006 -0.7123 -0.6736 0.2947 0.4065 0.5913 0.6585 0.8694 0.9565 1.2157 1.2604 2.7710 2.8039 7.2104 7.2244 7.7164 7.7263 10.2091 10.2373 10.6403 10.6776 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0609-0.2279 ( 1942 PWs) bands (ev): -13.4094 -13.4087 -4.4614 -4.4596 -2.2374 -2.2311 -0.8206 -0.7536 -0.5794 -0.4885 0.1419 0.2338 0.3858 0.5051 0.7316 0.9001 1.1287 1.1668 2.7793 2.8336 7.7194 7.7338 8.1141 8.1568 9.7213 9.7533 10.7345 10.7509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0609-0.0779 ( 1935 PWs) bands (ev): -13.4218 -13.4210 -4.7383 -4.7364 -1.8668 -1.8492 -0.9490 -0.8788 -0.5909 -0.5279 0.2495 0.3919 0.5910 0.6209 0.8367 0.9495 1.1948 1.2409 2.6005 2.6739 7.2917 7.3411 7.8890 7.8976 9.9318 9.9702 10.5161 10.5492 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.4691 ev ! total energy = -117.02230229 Ry Harris-Foulkes estimate = -117.02230227 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -41.55762433 Ry hartree contribution = 33.89856029 Ry xc contribution = -32.30178026 Ry ewald contribution = -77.06145799 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file AgCN.save init_run : 5.24s CPU 25.60s WALL ( 1 calls) electrons : 96.39s CPU 99.73s WALL ( 1 calls) Called by init_run: wfcinit : 3.52s CPU 6.92s WALL ( 1 calls) potinit : 0.42s CPU 2.69s WALL ( 1 calls) Called by electrons: c_bands : 82.22s CPU 83.21s WALL ( 10 calls) sum_band : 11.95s CPU 12.24s WALL ( 10 calls) v_of_rho : 0.29s CPU 1.80s WALL ( 11 calls) v_h : 0.07s CPU 0.08s WALL ( 11 calls) v_xc : 0.22s CPU 1.10s WALL ( 11 calls) newd : 0.92s CPU 1.35s WALL ( 11 calls) mix_rho : 0.86s CPU 1.52s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.92s WALL ( 3612 calls) cegterg : 78.23s CPU 78.28s WALL ( 1720 calls) Called by sum_band: sum_band:bec : 0.74s CPU 1.29s WALL ( 1720 calls) addusdens : 0.36s CPU 0.39s WALL ( 10 calls) Called by *egterg: h_psi : 45.78s CPU 48.36s WALL ( 5748 calls) s_psi : 3.41s CPU 3.79s WALL ( 5748 calls) g_psi : 0.05s CPU 0.09s WALL ( 3856 calls) cdiaghg : 16.04s CPU 15.82s WALL ( 5576 calls) cegterg:over : 5.95s CPU 5.10s WALL ( 3856 calls) cegterg:upda : 0.22s CPU 0.62s WALL ( 3856 calls) cegterg:last : 0.05s CPU 0.36s WALL ( 1720 calls) Called by h_psi: h_psi:vloc : 38.18s CPU 39.88s WALL ( 5748 calls) h_psi:vnl : 7.56s CPU 8.38s WALL ( 5748 calls) add_vuspsi : 1.29s CPU 2.79s WALL ( 5748 calls) General routines calbec : 8.70s CPU 7.37s WALL ( 7468 calls) fft : 0.75s CPU 2.87s WALL ( 325 calls) ffts : 0.06s CPU 0.16s WALL ( 84 calls) fftw : 43.81s CPU 45.09s WALL ( 554808 calls) interpolate : 0.10s CPU 0.23s WALL ( 84 calls) Parallel routines fft_scatter : 37.19s CPU 37.56s WALL ( 555217 calls) PWSCF : 1m53.12s CPU 3m 3.96s WALL This run was terminated on: 23:19:31 7Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=