Program PWSCF v.5.1.1 starts on 20Jul2015 at 1: 0:46 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 file Zr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 17 12 4 286 159 34 Max 18 13 5 290 172 36 Sum 841 583 207 13813 7911 1651 Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 6.3083 a.u. unit-cell volume = 186.0006 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 268.0000 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)= 6.308289 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.444058 celldm(5)= -0.444058 celldm(6)= -0.111885 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.111885 0.993721 0.000000 ) a(3) = ( -0.444058 -0.496861 0.745615 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.112592 0.670587 ) b(2) = ( 0.000000 1.006318 0.670587 ) b(3) = ( 0.000000 0.000000 1.341174 ) PseudoPot. # 1 for Zr read from file: /home/autes/Pseudo/Zr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8b6e13b1b49db219b5566974d4b37ab4 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /home/autes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 12.00 91.22400 Zr( 1.00) H 1.00 1.00790 H( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 390 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0012346 k( 2) = ( 0.0000000 0.0000000 0.1341174), wk = 0.0024691 k( 3) = ( 0.0000000 0.0000000 0.2682348), wk = 0.0024691 k( 4) = ( 0.0000000 0.0000000 0.4023522), wk = 0.0024691 k( 5) = ( 0.0000000 0.0000000 0.5364696), wk = 0.0024691 k( 6) = ( 0.0000000 0.0000000 -0.6705870), wk = 0.0012346 k( 7) = ( 0.0000000 0.1118132 0.0745097), wk = 0.0024691 k( 8) = ( 0.0000000 0.1118132 0.2086271), wk = 0.0024691 k( 9) = ( 0.0000000 0.1118132 0.3427444), wk = 0.0024691 k( 10) = ( 0.0000000 0.1118132 0.4768618), wk = 0.0024691 k( 11) = ( 0.0000000 0.1118132 0.6109792), wk = 0.0024691 k( 12) = ( 0.0000000 0.1118132 -0.5960773), wk = 0.0024691 k( 13) = ( 0.0000000 0.1118132 -0.4619599), wk = 0.0024691 k( 14) = ( 0.0000000 0.1118132 -0.3278425), wk = 0.0024691 k( 15) = ( 0.0000000 0.1118132 -0.1937251), wk = 0.0024691 k( 16) = ( 0.0000000 0.1118132 -0.0596077), wk = 0.0024691 k( 17) = ( 0.0000000 0.2236263 0.1490193), wk = 0.0024691 k( 18) = ( 0.0000000 0.2236263 0.2831367), wk = 0.0024691 k( 19) = ( 0.0000000 0.2236263 0.4172541), wk = 0.0024691 k( 20) = ( 0.0000000 0.2236263 0.5513715), wk = 0.0024691 k( 21) = ( 0.0000000 0.2236263 0.6854889), wk = 0.0024691 k( 22) = ( 0.0000000 0.2236263 -0.5215676), wk = 0.0024691 k( 23) = ( 0.0000000 0.2236263 -0.3874502), wk = 0.0024691 k( 24) = ( 0.0000000 0.2236263 -0.2533328), wk = 0.0024691 k( 25) = ( 0.0000000 0.2236263 -0.1192155), wk = 0.0024691 k( 26) = ( 0.0000000 0.2236263 0.0149019), wk = 0.0024691 k( 27) = ( 0.0000000 0.3354395 0.2235290), wk = 0.0024691 k( 28) = ( 0.0000000 0.3354395 0.3576464), wk = 0.0024691 k( 29) = ( 0.0000000 0.3354395 0.4917638), wk = 0.0024691 k( 30) = ( 0.0000000 0.3354395 0.6258812), wk = 0.0024691 k( 31) = ( 0.0000000 0.3354395 0.7599985), wk = 0.0024691 k( 32) = ( 0.0000000 0.3354395 -0.4470580), wk = 0.0024691 k( 33) = ( 0.0000000 0.3354395 -0.3129406), wk = 0.0024691 k( 34) = ( 0.0000000 0.3354395 -0.1788232), wk = 0.0024691 k( 35) = ( 0.0000000 0.3354395 -0.0447058), wk = 0.0024691 k( 36) = ( 0.0000000 0.3354395 0.0894116), wk = 0.0024691 k( 37) = ( 0.0000000 0.4472527 0.2980386), wk = 0.0024691 k( 38) = ( 0.0000000 0.4472527 0.4321560), wk = 0.0024691 k( 39) = ( 0.0000000 0.4472527 0.5662734), wk = 0.0024691 k( 40) = ( 0.0000000 0.4472527 0.7003908), wk = 0.0024691 k( 41) = ( 0.0000000 0.4472527 0.8345082), wk = 0.0024691 k( 42) = ( 0.0000000 0.4472527 -0.3725483), wk = 0.0024691 k( 43) = ( 0.0000000 0.4472527 -0.2384309), wk = 0.0024691 k( 44) = ( 0.0000000 0.4472527 -0.1043135), wk = 0.0024691 k( 45) = ( 0.0000000 0.4472527 0.0298039), wk = 0.0024691 k( 46) = ( 0.0000000 0.4472527 0.1639213), wk = 0.0024691 k( 47) = ( 0.1111111 0.0125102 0.0745097), wk = 0.0024691 k( 48) = ( 0.1111111 0.0125102 0.2086271), wk = 0.0024691 k( 49) = ( 0.1111111 0.0125102 0.3427444), wk = 0.0024691 k( 50) = ( 0.1111111 0.0125102 0.4768618), wk = 0.0024691 k( 51) = ( 0.1111111 0.0125102 0.6109792), wk = 0.0024691 k( 52) = ( 0.1111111 0.0125102 -0.5960773), wk = 0.0024691 k( 53) = ( 0.1111111 0.0125102 -0.4619599), wk = 0.0024691 k( 54) = ( 0.1111111 0.0125102 -0.3278425), wk = 0.0024691 k( 55) = ( 0.1111111 0.0125102 -0.1937251), wk = 0.0024691 k( 56) = ( 0.1111111 0.0125102 -0.0596077), wk = 0.0024691 k( 57) = ( 0.1111111 0.1243234 0.1490193), wk = 0.0024691 k( 58) = ( 0.1111111 0.1243234 0.2831367), wk = 0.0024691 k( 59) = ( 0.1111111 0.1243234 0.4172541), wk = 0.0024691 k( 60) = ( 0.1111111 0.1243234 0.5513715), wk = 0.0024691 k( 61) = ( 0.1111111 0.1243234 0.6854889), wk = 0.0024691 k( 62) = ( 0.1111111 0.1243234 -0.5215676), wk = 0.0024691 k( 63) = ( 0.1111111 0.1243234 -0.3874502), wk = 0.0024691 k( 64) = ( 0.1111111 0.1243234 -0.2533328), wk = 0.0024691 k( 65) = ( 0.1111111 0.1243234 -0.1192155), wk = 0.0024691 k( 66) = ( 0.1111111 0.1243234 0.0149019), wk = 0.0024691 k( 67) = ( 0.1111111 0.2361365 0.2235290), wk = 0.0024691 k( 68) = ( 0.1111111 0.2361365 0.3576464), wk = 0.0024691 k( 69) = ( 0.1111111 0.2361365 0.4917638), wk = 0.0024691 k( 70) = ( 0.1111111 0.2361365 0.6258812), wk = 0.0024691 k( 71) = ( 0.1111111 0.2361365 0.7599985), wk = 0.0024691 k( 72) = ( 0.1111111 0.2361365 -0.4470580), wk = 0.0024691 k( 73) = ( 0.1111111 0.2361365 -0.3129406), wk = 0.0024691 k( 74) = ( 0.1111111 0.2361365 -0.1788232), wk = 0.0024691 k( 75) = ( 0.1111111 0.2361365 -0.0447058), wk = 0.0024691 k( 76) = ( 0.1111111 0.2361365 0.0894116), wk = 0.0024691 k( 77) = ( 0.1111111 0.3479497 0.2980386), wk = 0.0024691 k( 78) = ( 0.1111111 0.3479497 0.4321560), wk = 0.0024691 k( 79) = ( 0.1111111 0.3479497 0.5662734), wk = 0.0024691 k( 80) = ( 0.1111111 0.3479497 0.7003908), wk = 0.0024691 k( 81) = ( 0.1111111 0.3479497 0.8345082), wk = 0.0024691 k( 82) = ( 0.1111111 0.3479497 -0.3725483), wk = 0.0024691 k( 83) = ( 0.1111111 0.3479497 -0.2384309), wk = 0.0024691 k( 84) = ( 0.1111111 0.3479497 -0.1043135), wk = 0.0024691 k( 85) = ( 0.1111111 0.3479497 0.0298039), wk = 0.0024691 k( 86) = ( 0.1111111 0.3479497 0.1639213), wk = 0.0024691 k( 87) = ( 0.1111111 0.4597629 0.3725483), wk = 0.0024691 k( 88) = ( 0.1111111 0.4597629 0.5066657), wk = 0.0024691 k( 89) = ( 0.1111111 0.4597629 0.6407831), wk = 0.0024691 k( 90) = ( 0.1111111 0.4597629 0.7749005), wk = 0.0024691 k( 91) = ( 0.1111111 0.4597629 0.9090179), wk = 0.0024691 k( 92) = ( 0.1111111 0.4597629 -0.2980386), wk = 0.0024691 k( 93) = ( 0.1111111 0.4597629 -0.1639213), wk = 0.0024691 k( 94) = ( 0.1111111 0.4597629 -0.0298039), wk = 0.0024691 k( 95) = ( 0.1111111 0.4597629 0.1043135), wk = 0.0024691 k( 96) = ( 0.1111111 0.4597629 0.2384309), wk = 0.0024691 k( 97) = ( 0.1111111 -0.4347425 -0.2235290), wk = 0.0024691 k( 98) = ( 0.1111111 -0.4347425 -0.0894116), wk = 0.0024691 k( 99) = ( 0.1111111 -0.4347425 0.0447058), wk = 0.0024691 k( 100) = ( 0.1111111 -0.4347425 0.1788232), wk = 0.0024691 k( 101) = ( 0.1111111 -0.4347425 0.3129406), wk = 0.0024691 k( 102) = ( 0.1111111 -0.4347425 -0.8941159), wk = 0.0024691 k( 103) = ( 0.1111111 -0.4347425 -0.7599985), wk = 0.0024691 k( 104) = ( 0.1111111 -0.4347425 -0.6258812), wk = 0.0024691 k( 105) = ( 0.1111111 -0.4347425 -0.4917638), wk = 0.0024691 k( 106) = ( 0.1111111 -0.4347425 -0.3576464), wk = 0.0024691 k( 107) = ( 0.1111111 -0.3229293 -0.1490193), wk = 0.0024691 k( 108) = ( 0.1111111 -0.3229293 -0.0149019), wk = 0.0024691 k( 109) = ( 0.1111111 -0.3229293 0.1192155), wk = 0.0024691 k( 110) = ( 0.1111111 -0.3229293 0.2533328), wk = 0.0024691 k( 111) = ( 0.1111111 -0.3229293 0.3874502), wk = 0.0024691 k( 112) = ( 0.1111111 -0.3229293 -0.8196063), wk = 0.0024691 k( 113) = ( 0.1111111 -0.3229293 -0.6854889), wk = 0.0024691 k( 114) = ( 0.1111111 -0.3229293 -0.5513715), wk = 0.0024691 k( 115) = ( 0.1111111 -0.3229293 -0.4172541), wk = 0.0024691 k( 116) = ( 0.1111111 -0.3229293 -0.2831367), wk = 0.0024691 k( 117) = ( 0.1111111 -0.2111161 -0.0745097), wk = 0.0024691 k( 118) = ( 0.1111111 -0.2111161 0.0596077), wk = 0.0024691 k( 119) = ( 0.1111111 -0.2111161 0.1937251), wk = 0.0024691 k( 120) = ( 0.1111111 -0.2111161 0.3278425), wk = 0.0024691 k( 121) = ( 0.1111111 -0.2111161 0.4619599), wk = 0.0024691 k( 122) = ( 0.1111111 -0.2111161 -0.7450966), wk = 0.0024691 k( 123) = ( 0.1111111 -0.2111161 -0.6109792), wk = 0.0024691 k( 124) = ( 0.1111111 -0.2111161 -0.4768618), wk = 0.0024691 k( 125) = ( 0.1111111 -0.2111161 -0.3427444), wk = 0.0024691 k( 126) = ( 0.1111111 -0.2111161 -0.2086271), wk = 0.0024691 k( 127) = ( 0.1111111 -0.0993030 -0.0000000), wk = 0.0024691 k( 128) = ( 0.1111111 -0.0993030 0.1341174), wk = 0.0049383 k( 129) = ( 0.1111111 -0.0993030 0.2682348), wk = 0.0049383 k( 130) = ( 0.1111111 -0.0993030 0.4023522), wk = 0.0049383 k( 131) = ( 0.1111111 -0.0993030 0.5364696), wk = 0.0049383 k( 132) = ( 0.1111111 -0.0993030 -0.6705870), wk = 0.0024691 k( 133) = ( 0.2222222 0.0250204 0.1490193), wk = 0.0024691 k( 134) = ( 0.2222222 0.0250204 0.2831367), wk = 0.0024691 k( 135) = ( 0.2222222 0.0250204 0.4172541), wk = 0.0024691 k( 136) = ( 0.2222222 0.0250204 0.5513715), wk = 0.0024691 k( 137) = ( 0.2222222 0.0250204 0.6854889), wk = 0.0024691 k( 138) = ( 0.2222222 0.0250204 -0.5215676), wk = 0.0024691 k( 139) = ( 0.2222222 0.0250204 -0.3874502), wk = 0.0024691 k( 140) = ( 0.2222222 0.0250204 -0.2533328), wk = 0.0024691 k( 141) = ( 0.2222222 0.0250204 -0.1192155), wk = 0.0024691 k( 142) = ( 0.2222222 0.0250204 0.0149019), wk = 0.0024691 k( 143) = ( 0.2222222 0.1368336 0.2235290), wk = 0.0024691 k( 144) = ( 0.2222222 0.1368336 0.3576464), wk = 0.0024691 k( 145) = ( 0.2222222 0.1368336 0.4917638), wk = 0.0024691 k( 146) = ( 0.2222222 0.1368336 0.6258812), wk = 0.0024691 k( 147) = ( 0.2222222 0.1368336 0.7599985), wk = 0.0024691 k( 148) = ( 0.2222222 0.1368336 -0.4470580), wk = 0.0024691 k( 149) = ( 0.2222222 0.1368336 -0.3129406), wk = 0.0024691 k( 150) = ( 0.2222222 0.1368336 -0.1788232), wk = 0.0024691 k( 151) = ( 0.2222222 0.1368336 -0.0447058), wk = 0.0024691 k( 152) = ( 0.2222222 0.1368336 0.0894116), wk = 0.0024691 k( 153) = ( 0.2222222 0.2486467 0.2980386), wk = 0.0024691 k( 154) = ( 0.2222222 0.2486467 0.4321560), wk = 0.0024691 k( 155) = ( 0.2222222 0.2486467 0.5662734), wk = 0.0024691 k( 156) = ( 0.2222222 0.2486467 0.7003908), wk = 0.0024691 k( 157) = ( 0.2222222 0.2486467 0.8345082), wk = 0.0024691 k( 158) = ( 0.2222222 0.2486467 -0.3725483), wk = 0.0024691 k( 159) = ( 0.2222222 0.2486467 -0.2384309), wk = 0.0024691 k( 160) = ( 0.2222222 0.2486467 -0.1043135), wk = 0.0024691 k( 161) = ( 0.2222222 0.2486467 0.0298039), wk = 0.0024691 k( 162) = ( 0.2222222 0.2486467 0.1639213), wk = 0.0024691 k( 163) = ( 0.2222222 0.3604599 0.3725483), wk = 0.0024691 k( 164) = ( 0.2222222 0.3604599 0.5066657), wk = 0.0024691 k( 165) = ( 0.2222222 0.3604599 0.6407831), wk = 0.0024691 k( 166) = ( 0.2222222 0.3604599 0.7749005), wk = 0.0024691 k( 167) = ( 0.2222222 0.3604599 0.9090179), wk = 0.0024691 k( 168) = ( 0.2222222 0.3604599 -0.2980386), wk = 0.0024691 k( 169) = ( 0.2222222 0.3604599 -0.1639213), wk = 0.0024691 k( 170) = ( 0.2222222 0.3604599 -0.0298039), wk = 0.0024691 k( 171) = ( 0.2222222 0.3604599 0.1043135), wk = 0.0024691 k( 172) = ( 0.2222222 0.3604599 0.2384309), wk = 0.0024691 k( 173) = ( 0.2222222 0.4722731 0.4470580), wk = 0.0024691 k( 174) = ( 0.2222222 0.4722731 0.5811754), wk = 0.0024691 k( 175) = ( 0.2222222 0.4722731 0.7152928), wk = 0.0024691 k( 176) = ( 0.2222222 0.4722731 0.8494101), wk = 0.0024691 k( 177) = ( 0.2222222 0.4722731 0.9835275), wk = 0.0024691 k( 178) = ( 0.2222222 0.4722731 -0.2235290), wk = 0.0024691 k( 179) = ( 0.2222222 0.4722731 -0.0894116), wk = 0.0024691 k( 180) = ( 0.2222222 0.4722731 0.0447058), wk = 0.0024691 k( 181) = ( 0.2222222 0.4722731 0.1788232), wk = 0.0024691 k( 182) = ( 0.2222222 0.4722731 0.3129406), wk = 0.0024691 k( 183) = ( 0.2222222 -0.4222323 -0.1490193), wk = 0.0024691 k( 184) = ( 0.2222222 -0.4222323 -0.0149019), wk = 0.0024691 k( 185) = ( 0.2222222 -0.4222323 0.1192155), wk = 0.0024691 k( 186) = ( 0.2222222 -0.4222323 0.2533328), wk = 0.0024691 k( 187) = ( 0.2222222 -0.4222323 0.3874502), wk = 0.0024691 k( 188) = ( 0.2222222 -0.4222323 -0.8196063), wk = 0.0024691 k( 189) = ( 0.2222222 -0.4222323 -0.6854889), wk = 0.0024691 k( 190) = ( 0.2222222 -0.4222323 -0.5513715), wk = 0.0024691 k( 191) = ( 0.2222222 -0.4222323 -0.4172541), wk = 0.0024691 k( 192) = ( 0.2222222 -0.4222323 -0.2831367), wk = 0.0024691 k( 193) = ( 0.2222222 -0.3104191 -0.0745097), wk = 0.0024691 k( 194) = ( 0.2222222 -0.3104191 0.0596077), wk = 0.0024691 k( 195) = ( 0.2222222 -0.3104191 0.1937251), wk = 0.0024691 k( 196) = ( 0.2222222 -0.3104191 0.3278425), wk = 0.0024691 k( 197) = ( 0.2222222 -0.3104191 0.4619599), wk = 0.0024691 k( 198) = ( 0.2222222 -0.3104191 -0.7450966), wk = 0.0024691 k( 199) = ( 0.2222222 -0.3104191 -0.6109792), wk = 0.0024691 k( 200) = ( 0.2222222 -0.3104191 -0.4768618), wk = 0.0024691 k( 201) = ( 0.2222222 -0.3104191 -0.3427444), wk = 0.0024691 k( 202) = ( 0.2222222 -0.3104191 -0.2086271), wk = 0.0024691 k( 203) = ( 0.2222222 -0.1986059 0.0000000), wk = 0.0024691 k( 204) = ( 0.2222222 -0.1986059 0.1341174), wk = 0.0049383 k( 205) = ( 0.2222222 -0.1986059 0.2682348), wk = 0.0049383 k( 206) = ( 0.2222222 -0.1986059 0.4023522), wk = 0.0049383 k( 207) = ( 0.2222222 -0.1986059 0.5364696), wk = 0.0049383 k( 208) = ( 0.2222222 -0.1986059 -0.6705870), wk = 0.0024691 k( 209) = ( 0.2222222 -0.0867928 0.0745097), wk = 0.0024691 k( 210) = ( 0.2222222 -0.0867928 0.2086271), wk = 0.0024691 k( 211) = ( 0.2222222 -0.0867928 0.3427444), wk = 0.0024691 k( 212) = ( 0.2222222 -0.0867928 0.4768618), wk = 0.0024691 k( 213) = ( 0.2222222 -0.0867928 0.6109792), wk = 0.0024691 k( 214) = ( 0.2222222 -0.0867928 -0.5960773), wk = 0.0024691 k( 215) = ( 0.2222222 -0.0867928 -0.4619599), wk = 0.0024691 k( 216) = ( 0.2222222 -0.0867928 -0.3278425), wk = 0.0024691 k( 217) = ( 0.2222222 -0.0867928 -0.1937251), wk = 0.0024691 k( 218) = ( 0.2222222 -0.0867928 -0.0596077), wk = 0.0024691 k( 219) = ( 0.3333333 0.0375306 0.2235290), wk = 0.0024691 k( 220) = ( 0.3333333 0.0375306 0.3576464), wk = 0.0024691 k( 221) = ( 0.3333333 0.0375306 0.4917638), wk = 0.0024691 k( 222) = ( 0.3333333 0.0375306 0.6258812), wk = 0.0024691 k( 223) = ( 0.3333333 0.0375306 0.7599985), wk = 0.0024691 k( 224) = ( 0.3333333 0.0375306 -0.4470580), wk = 0.0024691 k( 225) = ( 0.3333333 0.0375306 -0.3129406), wk = 0.0024691 k( 226) = ( 0.3333333 0.0375306 -0.1788232), wk = 0.0024691 k( 227) = ( 0.3333333 0.0375306 -0.0447058), wk = 0.0024691 k( 228) = ( 0.3333333 0.0375306 0.0894116), wk = 0.0024691 k( 229) = ( 0.3333333 0.1493438 0.2980386), wk = 0.0024691 k( 230) = ( 0.3333333 0.1493438 0.4321560), wk = 0.0024691 k( 231) = ( 0.3333333 0.1493438 0.5662734), wk = 0.0024691 k( 232) = ( 0.3333333 0.1493438 0.7003908), wk = 0.0024691 k( 233) = ( 0.3333333 0.1493438 0.8345082), wk = 0.0024691 k( 234) = ( 0.3333333 0.1493438 -0.3725483), wk = 0.0024691 k( 235) = ( 0.3333333 0.1493438 -0.2384309), wk = 0.0024691 k( 236) = ( 0.3333333 0.1493438 -0.1043135), wk = 0.0024691 k( 237) = ( 0.3333333 0.1493438 0.0298039), wk = 0.0024691 k( 238) = ( 0.3333333 0.1493438 0.1639213), wk = 0.0024691 k( 239) = ( 0.3333333 0.2611569 0.3725483), wk = 0.0024691 k( 240) = ( 0.3333333 0.2611569 0.5066657), wk = 0.0024691 k( 241) = ( 0.3333333 0.2611569 0.6407831), wk = 0.0024691 k( 242) = ( 0.3333333 0.2611569 0.7749005), wk = 0.0024691 k( 243) = ( 0.3333333 0.2611569 0.9090179), wk = 0.0024691 k( 244) = ( 0.3333333 0.2611569 -0.2980386), wk = 0.0024691 k( 245) = ( 0.3333333 0.2611569 -0.1639213), wk = 0.0024691 k( 246) = ( 0.3333333 0.2611569 -0.0298039), wk = 0.0024691 k( 247) = ( 0.3333333 0.2611569 0.1043135), wk = 0.0024691 k( 248) = ( 0.3333333 0.2611569 0.2384309), wk = 0.0024691 k( 249) = ( 0.3333333 0.3729701 0.4470580), wk = 0.0024691 k( 250) = ( 0.3333333 0.3729701 0.5811754), wk = 0.0024691 k( 251) = ( 0.3333333 0.3729701 0.7152928), wk = 0.0024691 k( 252) = ( 0.3333333 0.3729701 0.8494101), wk = 0.0024691 k( 253) = ( 0.3333333 0.3729701 0.9835275), wk = 0.0024691 k( 254) = ( 0.3333333 0.3729701 -0.2235290), wk = 0.0024691 k( 255) = ( 0.3333333 0.3729701 -0.0894116), wk = 0.0024691 k( 256) = ( 0.3333333 0.3729701 0.0447058), wk = 0.0024691 k( 257) = ( 0.3333333 0.3729701 0.1788232), wk = 0.0024691 k( 258) = ( 0.3333333 0.3729701 0.3129406), wk = 0.0024691 k( 259) = ( 0.3333333 0.4847833 0.5215676), wk = 0.0024691 k( 260) = ( 0.3333333 0.4847833 0.6556850), wk = 0.0024691 k( 261) = ( 0.3333333 0.4847833 0.7898024), wk = 0.0024691 k( 262) = ( 0.3333333 0.4847833 0.9239198), wk = 0.0024691 k( 263) = ( 0.3333333 0.4847833 1.0580372), wk = 0.0024691 k( 264) = ( 0.3333333 0.4847833 -0.1490193), wk = 0.0024691 k( 265) = ( 0.3333333 0.4847833 -0.0149019), wk = 0.0024691 k( 266) = ( 0.3333333 0.4847833 0.1192155), wk = 0.0024691 k( 267) = ( 0.3333333 0.4847833 0.2533328), wk = 0.0024691 k( 268) = ( 0.3333333 0.4847833 0.3874502), wk = 0.0024691 k( 269) = ( 0.3333333 -0.4097221 -0.0745097), wk = 0.0024691 k( 270) = ( 0.3333333 -0.4097221 0.0596077), wk = 0.0024691 k( 271) = ( 0.3333333 -0.4097221 0.1937251), wk = 0.0024691 k( 272) = ( 0.3333333 -0.4097221 0.3278425), wk = 0.0024691 k( 273) = ( 0.3333333 -0.4097221 0.4619599), wk = 0.0024691 k( 274) = ( 0.3333333 -0.4097221 -0.7450966), wk = 0.0024691 k( 275) = ( 0.3333333 -0.4097221 -0.6109792), wk = 0.0024691 k( 276) = ( 0.3333333 -0.4097221 -0.4768618), wk = 0.0024691 k( 277) = ( 0.3333333 -0.4097221 -0.3427444), wk = 0.0024691 k( 278) = ( 0.3333333 -0.4097221 -0.2086271), wk = 0.0024691 k( 279) = ( 0.3333333 -0.2979089 -0.0000000), wk = 0.0024691 k( 280) = ( 0.3333333 -0.2979089 0.1341174), wk = 0.0049383 k( 281) = ( 0.3333333 -0.2979089 0.2682348), wk = 0.0049383 k( 282) = ( 0.3333333 -0.2979089 0.4023522), wk = 0.0049383 k( 283) = ( 0.3333333 -0.2979089 0.5364696), wk = 0.0049383 k( 284) = ( 0.3333333 -0.2979089 -0.6705870), wk = 0.0024691 k( 285) = ( 0.3333333 -0.1860957 0.0745097), wk = 0.0024691 k( 286) = ( 0.3333333 -0.1860957 0.2086271), wk = 0.0024691 k( 287) = ( 0.3333333 -0.1860957 0.3427444), wk = 0.0024691 k( 288) = ( 0.3333333 -0.1860957 0.4768618), wk = 0.0024691 k( 289) = ( 0.3333333 -0.1860957 0.6109792), wk = 0.0024691 k( 290) = ( 0.3333333 -0.1860957 -0.5960773), wk = 0.0024691 k( 291) = ( 0.3333333 -0.1860957 -0.4619599), wk = 0.0024691 k( 292) = ( 0.3333333 -0.1860957 -0.3278425), wk = 0.0024691 k( 293) = ( 0.3333333 -0.1860957 -0.1937251), wk = 0.0024691 k( 294) = ( 0.3333333 -0.1860957 -0.0596077), wk = 0.0024691 k( 295) = ( 0.3333333 -0.0742826 0.1490193), wk = 0.0024691 k( 296) = ( 0.3333333 -0.0742826 0.2831367), wk = 0.0024691 k( 297) = ( 0.3333333 -0.0742826 0.4172541), wk = 0.0024691 k( 298) = ( 0.3333333 -0.0742826 0.5513715), wk = 0.0024691 k( 299) = ( 0.3333333 -0.0742826 0.6854889), wk = 0.0024691 k( 300) = ( 0.3333333 -0.0742826 -0.5215676), wk = 0.0024691 k( 301) = ( 0.3333333 -0.0742826 -0.3874502), wk = 0.0024691 k( 302) = ( 0.3333333 -0.0742826 -0.2533328), wk = 0.0024691 k( 303) = ( 0.3333333 -0.0742826 -0.1192155), wk = 0.0024691 k( 304) = ( 0.3333333 -0.0742826 0.0149019), wk = 0.0024691 k( 305) = ( 0.4444444 0.0500408 0.2980386), wk = 0.0024691 k( 306) = ( 0.4444444 0.0500408 0.4321560), wk = 0.0024691 k( 307) = ( 0.4444444 0.0500408 0.5662734), wk = 0.0024691 k( 308) = ( 0.4444444 0.0500408 0.7003908), wk = 0.0024691 k( 309) = ( 0.4444444 0.0500408 0.8345082), wk = 0.0024691 k( 310) = ( 0.4444444 0.0500408 -0.3725483), wk = 0.0024691 k( 311) = ( 0.4444444 0.0500408 -0.2384309), wk = 0.0024691 k( 312) = ( 0.4444444 0.0500408 -0.1043135), wk = 0.0024691 k( 313) = ( 0.4444444 0.0500408 0.0298039), wk = 0.0024691 k( 314) = ( 0.4444444 0.0500408 0.1639213), wk = 0.0024691 k( 315) = ( 0.4444444 0.1618540 0.3725483), wk = 0.0024691 k( 316) = ( 0.4444444 0.1618540 0.5066657), wk = 0.0024691 k( 317) = ( 0.4444444 0.1618540 0.6407831), wk = 0.0024691 k( 318) = ( 0.4444444 0.1618540 0.7749005), wk = 0.0024691 k( 319) = ( 0.4444444 0.1618540 0.9090179), wk = 0.0024691 k( 320) = ( 0.4444444 0.1618540 -0.2980386), wk = 0.0024691 k( 321) = ( 0.4444444 0.1618540 -0.1639213), wk = 0.0024691 k( 322) = ( 0.4444444 0.1618540 -0.0298039), wk = 0.0024691 k( 323) = ( 0.4444444 0.1618540 0.1043135), wk = 0.0024691 k( 324) = ( 0.4444444 0.1618540 0.2384309), wk = 0.0024691 k( 325) = ( 0.4444444 0.2736671 0.4470580), wk = 0.0024691 k( 326) = ( 0.4444444 0.2736671 0.5811754), wk = 0.0024691 k( 327) = ( 0.4444444 0.2736671 0.7152928), wk = 0.0024691 k( 328) = ( 0.4444444 0.2736671 0.8494101), wk = 0.0024691 k( 329) = ( 0.4444444 0.2736671 0.9835275), wk = 0.0024691 k( 330) = ( 0.4444444 0.2736671 -0.2235290), wk = 0.0024691 k( 331) = ( 0.4444444 0.2736671 -0.0894116), wk = 0.0024691 k( 332) = ( 0.4444444 0.2736671 0.0447058), wk = 0.0024691 k( 333) = ( 0.4444444 0.2736671 0.1788232), wk = 0.0024691 k( 334) = ( 0.4444444 0.2736671 0.3129406), wk = 0.0024691 k( 335) = ( 0.4444444 0.3854803 0.5215676), wk = 0.0024691 k( 336) = ( 0.4444444 0.3854803 0.6556850), wk = 0.0024691 k( 337) = ( 0.4444444 0.3854803 0.7898024), wk = 0.0024691 k( 338) = ( 0.4444444 0.3854803 0.9239198), wk = 0.0024691 k( 339) = ( 0.4444444 0.3854803 1.0580372), wk = 0.0024691 k( 340) = ( 0.4444444 0.3854803 -0.1490193), wk = 0.0024691 k( 341) = ( 0.4444444 0.3854803 -0.0149019), wk = 0.0024691 k( 342) = ( 0.4444444 0.3854803 0.1192155), wk = 0.0024691 k( 343) = ( 0.4444444 0.3854803 0.2533328), wk = 0.0024691 k( 344) = ( 0.4444444 0.3854803 0.3874502), wk = 0.0024691 k( 345) = ( 0.4444444 0.4972934 0.5960773), wk = 0.0024691 k( 346) = ( 0.4444444 0.4972934 0.7301947), wk = 0.0024691 k( 347) = ( 0.4444444 0.4972934 0.8643121), wk = 0.0024691 k( 348) = ( 0.4444444 0.4972934 0.9984295), wk = 0.0024691 k( 349) = ( 0.4444444 0.4972934 1.1325469), wk = 0.0024691 k( 350) = ( 0.4444444 0.4972934 -0.0745097), wk = 0.0024691 k( 351) = ( 0.4444444 0.4972934 0.0596077), wk = 0.0024691 k( 352) = ( 0.4444444 0.4972934 0.1937251), wk = 0.0024691 k( 353) = ( 0.4444444 0.4972934 0.3278425), wk = 0.0024691 k( 354) = ( 0.4444444 0.4972934 0.4619599), wk = 0.0024691 k( 355) = ( 0.4444444 -0.3972119 0.0000000), wk = 0.0024691 k( 356) = ( 0.4444444 -0.3972119 0.1341174), wk = 0.0049383 k( 357) = ( 0.4444444 -0.3972119 0.2682348), wk = 0.0049383 k( 358) = ( 0.4444444 -0.3972119 0.4023522), wk = 0.0049383 k( 359) = ( 0.4444444 -0.3972119 0.5364696), wk = 0.0049383 k( 360) = ( 0.4444444 -0.3972119 -0.6705870), wk = 0.0024691 k( 361) = ( 0.4444444 -0.2853987 0.0745097), wk = 0.0024691 k( 362) = ( 0.4444444 -0.2853987 0.2086271), wk = 0.0024691 k( 363) = ( 0.4444444 -0.2853987 0.3427444), wk = 0.0024691 k( 364) = ( 0.4444444 -0.2853987 0.4768618), wk = 0.0024691 k( 365) = ( 0.4444444 -0.2853987 0.6109792), wk = 0.0024691 k( 366) = ( 0.4444444 -0.2853987 -0.5960773), wk = 0.0024691 k( 367) = ( 0.4444444 -0.2853987 -0.4619599), wk = 0.0024691 k( 368) = ( 0.4444444 -0.2853987 -0.3278425), wk = 0.0024691 k( 369) = ( 0.4444444 -0.2853987 -0.1937251), wk = 0.0024691 k( 370) = ( 0.4444444 -0.2853987 -0.0596077), wk = 0.0024691 k( 371) = ( 0.4444444 -0.1735855 0.1490193), wk = 0.0024691 k( 372) = ( 0.4444444 -0.1735855 0.2831367), wk = 0.0024691 k( 373) = ( 0.4444444 -0.1735855 0.4172541), wk = 0.0024691 k( 374) = ( 0.4444444 -0.1735855 0.5513715), wk = 0.0024691 k( 375) = ( 0.4444444 -0.1735855 0.6854889), wk = 0.0024691 k( 376) = ( 0.4444444 -0.1735855 -0.5215676), wk = 0.0024691 k( 377) = ( 0.4444444 -0.1735855 -0.3874502), wk = 0.0024691 k( 378) = ( 0.4444444 -0.1735855 -0.2533328), wk = 0.0024691 k( 379) = ( 0.4444444 -0.1735855 -0.1192155), wk = 0.0024691 k( 380) = ( 0.4444444 -0.1735855 0.0149019), wk = 0.0024691 k( 381) = ( 0.4444444 -0.0617724 0.2235290), wk = 0.0024691 k( 382) = ( 0.4444444 -0.0617724 0.3576464), wk = 0.0024691 k( 383) = ( 0.4444444 -0.0617724 0.4917638), wk = 0.0024691 k( 384) = ( 0.4444444 -0.0617724 0.6258812), wk = 0.0024691 k( 385) = ( 0.4444444 -0.0617724 0.7599985), wk = 0.0024691 k( 386) = ( 0.4444444 -0.0617724 -0.4470580), wk = 0.0024691 k( 387) = ( 0.4444444 -0.0617724 -0.3129406), wk = 0.0024691 k( 388) = ( 0.4444444 -0.0617724 -0.1788232), wk = 0.0024691 k( 389) = ( 0.4444444 -0.0617724 -0.0447058), wk = 0.0024691 k( 390) = ( 0.4444444 -0.0617724 0.0894116), wk = 0.0024691 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0012346 k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0024691 k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0024691 k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0024691 k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0024691 k( 6) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0012346 k( 7) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0024691 k( 8) = ( 0.0000000 0.1111111 0.1000000), wk = 0.0024691 k( 9) = ( 0.0000000 0.1111111 0.2000000), wk = 0.0024691 k( 10) = ( 0.0000000 0.1111111 0.3000000), wk = 0.0024691 k( 11) = ( 0.0000000 0.1111111 0.4000000), wk = 0.0024691 k( 12) = ( 0.0000000 0.1111111 -0.5000000), wk = 0.0024691 k( 13) = ( 0.0000000 0.1111111 -0.4000000), wk = 0.0024691 k( 14) = ( 0.0000000 0.1111111 -0.3000000), wk = 0.0024691 k( 15) = ( 0.0000000 0.1111111 -0.2000000), wk = 0.0024691 k( 16) = ( 0.0000000 0.1111111 -0.1000000), wk = 0.0024691 k( 17) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0024691 k( 18) = ( 0.0000000 0.2222222 0.1000000), wk = 0.0024691 k( 19) = ( 0.0000000 0.2222222 0.2000000), wk = 0.0024691 k( 20) = ( 0.0000000 0.2222222 0.3000000), wk = 0.0024691 k( 21) = ( 0.0000000 0.2222222 0.4000000), wk = 0.0024691 k( 22) = ( 0.0000000 0.2222222 -0.5000000), wk = 0.0024691 k( 23) = ( 0.0000000 0.2222222 -0.4000000), wk = 0.0024691 k( 24) = ( 0.0000000 0.2222222 -0.3000000), wk = 0.0024691 k( 25) = ( 0.0000000 0.2222222 -0.2000000), wk = 0.0024691 k( 26) = ( 0.0000000 0.2222222 -0.1000000), wk = 0.0024691 k( 27) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0024691 k( 28) = ( 0.0000000 0.3333333 0.1000000), wk = 0.0024691 k( 29) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0024691 k( 30) = ( 0.0000000 0.3333333 0.3000000), wk = 0.0024691 k( 31) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0024691 k( 32) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0024691 k( 33) = ( 0.0000000 0.3333333 -0.4000000), wk = 0.0024691 k( 34) = ( 0.0000000 0.3333333 -0.3000000), wk = 0.0024691 k( 35) = ( 0.0000000 0.3333333 -0.2000000), wk = 0.0024691 k( 36) = ( 0.0000000 0.3333333 -0.1000000), wk = 0.0024691 k( 37) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0024691 k( 38) = ( 0.0000000 0.4444444 0.1000000), wk = 0.0024691 k( 39) = ( 0.0000000 0.4444444 0.2000000), wk = 0.0024691 k( 40) = ( 0.0000000 0.4444444 0.3000000), wk = 0.0024691 k( 41) = ( 0.0000000 0.4444444 0.4000000), wk = 0.0024691 k( 42) = ( 0.0000000 0.4444444 -0.5000000), wk = 0.0024691 k( 43) = ( 0.0000000 0.4444444 -0.4000000), wk = 0.0024691 k( 44) = ( 0.0000000 0.4444444 -0.3000000), wk = 0.0024691 k( 45) = ( 0.0000000 0.4444444 -0.2000000), wk = 0.0024691 k( 46) = ( 0.0000000 0.4444444 -0.1000000), wk = 0.0024691 k( 47) = ( 0.1111111 0.0000000 0.0000000), wk = 0.0024691 k( 48) = ( 0.1111111 0.0000000 0.1000000), wk = 0.0024691 k( 49) = ( 0.1111111 0.0000000 0.2000000), wk = 0.0024691 k( 50) = ( 0.1111111 0.0000000 0.3000000), wk = 0.0024691 k( 51) = ( 0.1111111 0.0000000 0.4000000), wk = 0.0024691 k( 52) = ( 0.1111111 0.0000000 -0.5000000), wk = 0.0024691 k( 53) = ( 0.1111111 0.0000000 -0.4000000), wk = 0.0024691 k( 54) = ( 0.1111111 0.0000000 -0.3000000), wk = 0.0024691 k( 55) = ( 0.1111111 0.0000000 -0.2000000), wk = 0.0024691 k( 56) = ( 0.1111111 0.0000000 -0.1000000), wk = 0.0024691 k( 57) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0024691 k( 58) = ( 0.1111111 0.1111111 0.1000000), wk = 0.0024691 k( 59) = ( 0.1111111 0.1111111 0.2000000), wk = 0.0024691 k( 60) = ( 0.1111111 0.1111111 0.3000000), wk = 0.0024691 k( 61) = ( 0.1111111 0.1111111 0.4000000), wk = 0.0024691 k( 62) = ( 0.1111111 0.1111111 -0.5000000), wk = 0.0024691 k( 63) = ( 0.1111111 0.1111111 -0.4000000), wk = 0.0024691 k( 64) = ( 0.1111111 0.1111111 -0.3000000), wk = 0.0024691 k( 65) = ( 0.1111111 0.1111111 -0.2000000), wk = 0.0024691 k( 66) = ( 0.1111111 0.1111111 -0.1000000), wk = 0.0024691 k( 67) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0024691 k( 68) = ( 0.1111111 0.2222222 0.1000000), wk = 0.0024691 k( 69) = ( 0.1111111 0.2222222 0.2000000), wk = 0.0024691 k( 70) = ( 0.1111111 0.2222222 0.3000000), wk = 0.0024691 k( 71) = ( 0.1111111 0.2222222 0.4000000), wk = 0.0024691 k( 72) = ( 0.1111111 0.2222222 -0.5000000), wk = 0.0024691 k( 73) = ( 0.1111111 0.2222222 -0.4000000), wk = 0.0024691 k( 74) = ( 0.1111111 0.2222222 -0.3000000), wk = 0.0024691 k( 75) = ( 0.1111111 0.2222222 -0.2000000), wk = 0.0024691 k( 76) = ( 0.1111111 0.2222222 -0.1000000), wk = 0.0024691 k( 77) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0024691 k( 78) = ( 0.1111111 0.3333333 0.1000000), wk = 0.0024691 k( 79) = ( 0.1111111 0.3333333 0.2000000), wk = 0.0024691 k( 80) = ( 0.1111111 0.3333333 0.3000000), wk = 0.0024691 k( 81) = ( 0.1111111 0.3333333 0.4000000), wk = 0.0024691 k( 82) = ( 0.1111111 0.3333333 -0.5000000), wk = 0.0024691 k( 83) = ( 0.1111111 0.3333333 -0.4000000), wk = 0.0024691 k( 84) = ( 0.1111111 0.3333333 -0.3000000), wk = 0.0024691 k( 85) = ( 0.1111111 0.3333333 -0.2000000), wk = 0.0024691 k( 86) = ( 0.1111111 0.3333333 -0.1000000), wk = 0.0024691 k( 87) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0024691 k( 88) = ( 0.1111111 0.4444444 0.1000000), wk = 0.0024691 k( 89) = ( 0.1111111 0.4444444 0.2000000), wk = 0.0024691 k( 90) = ( 0.1111111 0.4444444 0.3000000), wk = 0.0024691 k( 91) = ( 0.1111111 0.4444444 0.4000000), wk = 0.0024691 k( 92) = ( 0.1111111 0.4444444 -0.5000000), wk = 0.0024691 k( 93) = ( 0.1111111 0.4444444 -0.4000000), wk = 0.0024691 k( 94) = ( 0.1111111 0.4444444 -0.3000000), wk = 0.0024691 k( 95) = ( 0.1111111 0.4444444 -0.2000000), wk = 0.0024691 k( 96) = ( 0.1111111 0.4444444 -0.1000000), wk = 0.0024691 k( 97) = ( 0.1111111 -0.4444444 -0.0000000), wk = 0.0024691 k( 98) = ( 0.1111111 -0.4444444 0.1000000), wk = 0.0024691 k( 99) = ( 0.1111111 -0.4444444 0.2000000), wk = 0.0024691 k( 100) = ( 0.1111111 -0.4444444 0.3000000), wk = 0.0024691 k( 101) = ( 0.1111111 -0.4444444 0.4000000), wk = 0.0024691 k( 102) = ( 0.1111111 -0.4444444 -0.5000000), wk = 0.0024691 k( 103) = ( 0.1111111 -0.4444444 -0.4000000), wk = 0.0024691 k( 104) = ( 0.1111111 -0.4444444 -0.3000000), wk = 0.0024691 k( 105) = ( 0.1111111 -0.4444444 -0.2000000), wk = 0.0024691 k( 106) = ( 0.1111111 -0.4444444 -0.1000000), wk = 0.0024691 k( 107) = ( 0.1111111 -0.3333333 -0.0000000), wk = 0.0024691 k( 108) = ( 0.1111111 -0.3333333 0.1000000), wk = 0.0024691 k( 109) = ( 0.1111111 -0.3333333 0.2000000), wk = 0.0024691 k( 110) = ( 0.1111111 -0.3333333 0.3000000), wk = 0.0024691 k( 111) = ( 0.1111111 -0.3333333 0.4000000), wk = 0.0024691 k( 112) = ( 0.1111111 -0.3333333 -0.5000000), wk = 0.0024691 k( 113) = ( 0.1111111 -0.3333333 -0.4000000), wk = 0.0024691 k( 114) = ( 0.1111111 -0.3333333 -0.3000000), wk = 0.0024691 k( 115) = ( 0.1111111 -0.3333333 -0.2000000), wk = 0.0024691 k( 116) = ( 0.1111111 -0.3333333 -0.1000000), wk = 0.0024691 k( 117) = ( 0.1111111 -0.2222222 0.0000000), wk = 0.0024691 k( 118) = ( 0.1111111 -0.2222222 0.1000000), wk = 0.0024691 k( 119) = ( 0.1111111 -0.2222222 0.2000000), wk = 0.0024691 k( 120) = ( 0.1111111 -0.2222222 0.3000000), wk = 0.0024691 k( 121) = ( 0.1111111 -0.2222222 0.4000000), wk = 0.0024691 k( 122) = ( 0.1111111 -0.2222222 -0.5000000), wk = 0.0024691 k( 123) = ( 0.1111111 -0.2222222 -0.4000000), wk = 0.0024691 k( 124) = ( 0.1111111 -0.2222222 -0.3000000), wk = 0.0024691 k( 125) = ( 0.1111111 -0.2222222 -0.2000000), wk = 0.0024691 k( 126) = ( 0.1111111 -0.2222222 -0.1000000), wk = 0.0024691 k( 127) = ( 0.1111111 -0.1111111 -0.0000000), wk = 0.0024691 k( 128) = ( 0.1111111 -0.1111111 0.1000000), wk = 0.0049383 k( 129) = ( 0.1111111 -0.1111111 0.2000000), wk = 0.0049383 k( 130) = ( 0.1111111 -0.1111111 0.3000000), wk = 0.0049383 k( 131) = ( 0.1111111 -0.1111111 0.4000000), wk = 0.0049383 k( 132) = ( 0.1111111 -0.1111111 -0.5000000), wk = 0.0024691 k( 133) = ( 0.2222222 0.0000000 0.0000000), wk = 0.0024691 k( 134) = ( 0.2222222 0.0000000 0.1000000), wk = 0.0024691 k( 135) = ( 0.2222222 0.0000000 0.2000000), wk = 0.0024691 k( 136) = ( 0.2222222 0.0000000 0.3000000), wk = 0.0024691 k( 137) = ( 0.2222222 0.0000000 0.4000000), wk = 0.0024691 k( 138) = ( 0.2222222 0.0000000 -0.5000000), wk = 0.0024691 k( 139) = ( 0.2222222 0.0000000 -0.4000000), wk = 0.0024691 k( 140) = ( 0.2222222 0.0000000 -0.3000000), wk = 0.0024691 k( 141) = ( 0.2222222 0.0000000 -0.2000000), wk = 0.0024691 k( 142) = ( 0.2222222 0.0000000 -0.1000000), wk = 0.0024691 k( 143) = ( 0.2222222 0.1111111 0.0000000), wk = 0.0024691 k( 144) = ( 0.2222222 0.1111111 0.1000000), wk = 0.0024691 k( 145) = ( 0.2222222 0.1111111 0.2000000), wk = 0.0024691 k( 146) = ( 0.2222222 0.1111111 0.3000000), wk = 0.0024691 k( 147) = ( 0.2222222 0.1111111 0.4000000), wk = 0.0024691 k( 148) = ( 0.2222222 0.1111111 -0.5000000), wk = 0.0024691 k( 149) = ( 0.2222222 0.1111111 -0.4000000), wk = 0.0024691 k( 150) = ( 0.2222222 0.1111111 -0.3000000), wk = 0.0024691 k( 151) = ( 0.2222222 0.1111111 -0.2000000), wk = 0.0024691 k( 152) = ( 0.2222222 0.1111111 -0.1000000), wk = 0.0024691 k( 153) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0024691 k( 154) = ( 0.2222222 0.2222222 0.1000000), wk = 0.0024691 k( 155) = ( 0.2222222 0.2222222 0.2000000), wk = 0.0024691 k( 156) = ( 0.2222222 0.2222222 0.3000000), wk = 0.0024691 k( 157) = ( 0.2222222 0.2222222 0.4000000), wk = 0.0024691 k( 158) = ( 0.2222222 0.2222222 -0.5000000), wk = 0.0024691 k( 159) = ( 0.2222222 0.2222222 -0.4000000), wk = 0.0024691 k( 160) = ( 0.2222222 0.2222222 -0.3000000), wk = 0.0024691 k( 161) = ( 0.2222222 0.2222222 -0.2000000), wk = 0.0024691 k( 162) = ( 0.2222222 0.2222222 -0.1000000), wk = 0.0024691 k( 163) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0024691 k( 164) = ( 0.2222222 0.3333333 0.1000000), wk = 0.0024691 k( 165) = ( 0.2222222 0.3333333 0.2000000), wk = 0.0024691 k( 166) = ( 0.2222222 0.3333333 0.3000000), wk = 0.0024691 k( 167) = ( 0.2222222 0.3333333 0.4000000), wk = 0.0024691 k( 168) = ( 0.2222222 0.3333333 -0.5000000), wk = 0.0024691 k( 169) = ( 0.2222222 0.3333333 -0.4000000), wk = 0.0024691 k( 170) = ( 0.2222222 0.3333333 -0.3000000), wk = 0.0024691 k( 171) = ( 0.2222222 0.3333333 -0.2000000), wk = 0.0024691 k( 172) = ( 0.2222222 0.3333333 -0.1000000), wk = 0.0024691 k( 173) = ( 0.2222222 0.4444444 0.0000000), wk = 0.0024691 k( 174) = ( 0.2222222 0.4444444 0.1000000), wk = 0.0024691 k( 175) = ( 0.2222222 0.4444444 0.2000000), wk = 0.0024691 k( 176) = ( 0.2222222 0.4444444 0.3000000), wk = 0.0024691 k( 177) = ( 0.2222222 0.4444444 0.4000000), wk = 0.0024691 k( 178) = ( 0.2222222 0.4444444 -0.5000000), wk = 0.0024691 k( 179) = ( 0.2222222 0.4444444 -0.4000000), wk = 0.0024691 k( 180) = ( 0.2222222 0.4444444 -0.3000000), wk = 0.0024691 k( 181) = ( 0.2222222 0.4444444 -0.2000000), wk = 0.0024691 k( 182) = ( 0.2222222 0.4444444 -0.1000000), wk = 0.0024691 k( 183) = ( 0.2222222 -0.4444444 0.0000000), wk = 0.0024691 k( 184) = ( 0.2222222 -0.4444444 0.1000000), wk = 0.0024691 k( 185) = ( 0.2222222 -0.4444444 0.2000000), wk = 0.0024691 k( 186) = ( 0.2222222 -0.4444444 0.3000000), wk = 0.0024691 k( 187) = ( 0.2222222 -0.4444444 0.4000000), wk = 0.0024691 k( 188) = ( 0.2222222 -0.4444444 -0.5000000), wk = 0.0024691 k( 189) = ( 0.2222222 -0.4444444 -0.4000000), wk = 0.0024691 k( 190) = ( 0.2222222 -0.4444444 -0.3000000), wk = 0.0024691 k( 191) = ( 0.2222222 -0.4444444 -0.2000000), wk = 0.0024691 k( 192) = ( 0.2222222 -0.4444444 -0.1000000), wk = 0.0024691 k( 193) = ( 0.2222222 -0.3333333 0.0000000), wk = 0.0024691 k( 194) = ( 0.2222222 -0.3333333 0.1000000), wk = 0.0024691 k( 195) = ( 0.2222222 -0.3333333 0.2000000), wk = 0.0024691 k( 196) = ( 0.2222222 -0.3333333 0.3000000), wk = 0.0024691 k( 197) = ( 0.2222222 -0.3333333 0.4000000), wk = 0.0024691 k( 198) = ( 0.2222222 -0.3333333 -0.5000000), wk = 0.0024691 k( 199) = ( 0.2222222 -0.3333333 -0.4000000), wk = 0.0024691 k( 200) = ( 0.2222222 -0.3333333 -0.3000000), wk = 0.0024691 k( 201) = ( 0.2222222 -0.3333333 -0.2000000), wk = 0.0024691 k( 202) = ( 0.2222222 -0.3333333 -0.1000000), wk = 0.0024691 k( 203) = ( 0.2222222 -0.2222222 0.0000000), wk = 0.0024691 k( 204) = ( 0.2222222 -0.2222222 0.1000000), wk = 0.0049383 k( 205) = ( 0.2222222 -0.2222222 0.2000000), wk = 0.0049383 k( 206) = ( 0.2222222 -0.2222222 0.3000000), wk = 0.0049383 k( 207) = ( 0.2222222 -0.2222222 0.4000000), wk = 0.0049383 k( 208) = ( 0.2222222 -0.2222222 -0.5000000), wk = 0.0024691 k( 209) = ( 0.2222222 -0.1111111 -0.0000000), wk = 0.0024691 k( 210) = ( 0.2222222 -0.1111111 0.1000000), wk = 0.0024691 k( 211) = ( 0.2222222 -0.1111111 0.2000000), wk = 0.0024691 k( 212) = ( 0.2222222 -0.1111111 0.3000000), wk = 0.0024691 k( 213) = ( 0.2222222 -0.1111111 0.4000000), wk = 0.0024691 k( 214) = ( 0.2222222 -0.1111111 -0.5000000), wk = 0.0024691 k( 215) = ( 0.2222222 -0.1111111 -0.4000000), wk = 0.0024691 k( 216) = ( 0.2222222 -0.1111111 -0.3000000), wk = 0.0024691 k( 217) = ( 0.2222222 -0.1111111 -0.2000000), wk = 0.0024691 k( 218) = ( 0.2222222 -0.1111111 -0.1000000), wk = 0.0024691 k( 219) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0024691 k( 220) = ( 0.3333333 0.0000000 0.1000000), wk = 0.0024691 k( 221) = ( 0.3333333 0.0000000 0.2000000), wk = 0.0024691 k( 222) = ( 0.3333333 0.0000000 0.3000000), wk = 0.0024691 k( 223) = ( 0.3333333 0.0000000 0.4000000), wk = 0.0024691 k( 224) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0024691 k( 225) = ( 0.3333333 0.0000000 -0.4000000), wk = 0.0024691 k( 226) = ( 0.3333333 0.0000000 -0.3000000), wk = 0.0024691 k( 227) = ( 0.3333333 0.0000000 -0.2000000), wk = 0.0024691 k( 228) = ( 0.3333333 0.0000000 -0.1000000), wk = 0.0024691 k( 229) = ( 0.3333333 0.1111111 0.0000000), wk = 0.0024691 k( 230) = ( 0.3333333 0.1111111 0.1000000), wk = 0.0024691 k( 231) = ( 0.3333333 0.1111111 0.2000000), wk = 0.0024691 k( 232) = ( 0.3333333 0.1111111 0.3000000), wk = 0.0024691 k( 233) = ( 0.3333333 0.1111111 0.4000000), wk = 0.0024691 k( 234) = ( 0.3333333 0.1111111 -0.5000000), wk = 0.0024691 k( 235) = ( 0.3333333 0.1111111 -0.4000000), wk = 0.0024691 k( 236) = ( 0.3333333 0.1111111 -0.3000000), wk = 0.0024691 k( 237) = ( 0.3333333 0.1111111 -0.2000000), wk = 0.0024691 k( 238) = ( 0.3333333 0.1111111 -0.1000000), wk = 0.0024691 k( 239) = ( 0.3333333 0.2222222 0.0000000), wk = 0.0024691 k( 240) = ( 0.3333333 0.2222222 0.1000000), wk = 0.0024691 k( 241) = ( 0.3333333 0.2222222 0.2000000), wk = 0.0024691 k( 242) = ( 0.3333333 0.2222222 0.3000000), wk = 0.0024691 k( 243) = ( 0.3333333 0.2222222 0.4000000), wk = 0.0024691 k( 244) = ( 0.3333333 0.2222222 -0.5000000), wk = 0.0024691 k( 245) = ( 0.3333333 0.2222222 -0.4000000), wk = 0.0024691 k( 246) = ( 0.3333333 0.2222222 -0.3000000), wk = 0.0024691 k( 247) = ( 0.3333333 0.2222222 -0.2000000), wk = 0.0024691 k( 248) = ( 0.3333333 0.2222222 -0.1000000), wk = 0.0024691 k( 249) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0024691 k( 250) = ( 0.3333333 0.3333333 0.1000000), wk = 0.0024691 k( 251) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0024691 k( 252) = ( 0.3333333 0.3333333 0.3000000), wk = 0.0024691 k( 253) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0024691 k( 254) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0024691 k( 255) = ( 0.3333333 0.3333333 -0.4000000), wk = 0.0024691 k( 256) = ( 0.3333333 0.3333333 -0.3000000), wk = 0.0024691 k( 257) = ( 0.3333333 0.3333333 -0.2000000), wk = 0.0024691 k( 258) = ( 0.3333333 0.3333333 -0.1000000), wk = 0.0024691 k( 259) = ( 0.3333333 0.4444444 0.0000000), wk = 0.0024691 k( 260) = ( 0.3333333 0.4444444 0.1000000), wk = 0.0024691 k( 261) = ( 0.3333333 0.4444444 0.2000000), wk = 0.0024691 k( 262) = ( 0.3333333 0.4444444 0.3000000), wk = 0.0024691 k( 263) = ( 0.3333333 0.4444444 0.4000000), wk = 0.0024691 k( 264) = ( 0.3333333 0.4444444 -0.5000000), wk = 0.0024691 k( 265) = ( 0.3333333 0.4444444 -0.4000000), wk = 0.0024691 k( 266) = ( 0.3333333 0.4444444 -0.3000000), wk = 0.0024691 k( 267) = ( 0.3333333 0.4444444 -0.2000000), wk = 0.0024691 k( 268) = ( 0.3333333 0.4444444 -0.1000000), wk = 0.0024691 k( 269) = ( 0.3333333 -0.4444444 -0.0000000), wk = 0.0024691 k( 270) = ( 0.3333333 -0.4444444 0.1000000), wk = 0.0024691 k( 271) = ( 0.3333333 -0.4444444 0.2000000), wk = 0.0024691 k( 272) = ( 0.3333333 -0.4444444 0.3000000), wk = 0.0024691 k( 273) = ( 0.3333333 -0.4444444 0.4000000), wk = 0.0024691 k( 274) = ( 0.3333333 -0.4444444 -0.5000000), wk = 0.0024691 k( 275) = ( 0.3333333 -0.4444444 -0.4000000), wk = 0.0024691 k( 276) = ( 0.3333333 -0.4444444 -0.3000000), wk = 0.0024691 k( 277) = ( 0.3333333 -0.4444444 -0.2000000), wk = 0.0024691 k( 278) = ( 0.3333333 -0.4444444 -0.1000000), wk = 0.0024691 k( 279) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0024691 k( 280) = ( 0.3333333 -0.3333333 0.1000000), wk = 0.0049383 k( 281) = ( 0.3333333 -0.3333333 0.2000000), wk = 0.0049383 k( 282) = ( 0.3333333 -0.3333333 0.3000000), wk = 0.0049383 k( 283) = ( 0.3333333 -0.3333333 0.4000000), wk = 0.0049383 k( 284) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0024691 k( 285) = ( 0.3333333 -0.2222222 -0.0000000), wk = 0.0024691 k( 286) = ( 0.3333333 -0.2222222 0.1000000), wk = 0.0024691 k( 287) = ( 0.3333333 -0.2222222 0.2000000), wk = 0.0024691 k( 288) = ( 0.3333333 -0.2222222 0.3000000), wk = 0.0024691 k( 289) = ( 0.3333333 -0.2222222 0.4000000), wk = 0.0024691 k( 290) = ( 0.3333333 -0.2222222 -0.5000000), wk = 0.0024691 k( 291) = ( 0.3333333 -0.2222222 -0.4000000), wk = 0.0024691 k( 292) = ( 0.3333333 -0.2222222 -0.3000000), wk = 0.0024691 k( 293) = ( 0.3333333 -0.2222222 -0.2000000), wk = 0.0024691 k( 294) = ( 0.3333333 -0.2222222 -0.1000000), wk = 0.0024691 k( 295) = ( 0.3333333 -0.1111111 -0.0000000), wk = 0.0024691 k( 296) = ( 0.3333333 -0.1111111 0.1000000), wk = 0.0024691 k( 297) = ( 0.3333333 -0.1111111 0.2000000), wk = 0.0024691 k( 298) = ( 0.3333333 -0.1111111 0.3000000), wk = 0.0024691 k( 299) = ( 0.3333333 -0.1111111 0.4000000), wk = 0.0024691 k( 300) = ( 0.3333333 -0.1111111 -0.5000000), wk = 0.0024691 k( 301) = ( 0.3333333 -0.1111111 -0.4000000), wk = 0.0024691 k( 302) = ( 0.3333333 -0.1111111 -0.3000000), wk = 0.0024691 k( 303) = ( 0.3333333 -0.1111111 -0.2000000), wk = 0.0024691 k( 304) = ( 0.3333333 -0.1111111 -0.1000000), wk = 0.0024691 k( 305) = ( 0.4444444 0.0000000 0.0000000), wk = 0.0024691 k( 306) = ( 0.4444444 0.0000000 0.1000000), wk = 0.0024691 k( 307) = ( 0.4444444 0.0000000 0.2000000), wk = 0.0024691 k( 308) = ( 0.4444444 0.0000000 0.3000000), wk = 0.0024691 k( 309) = ( 0.4444444 0.0000000 0.4000000), wk = 0.0024691 k( 310) = ( 0.4444444 0.0000000 -0.5000000), wk = 0.0024691 k( 311) = ( 0.4444444 0.0000000 -0.4000000), wk = 0.0024691 k( 312) = ( 0.4444444 0.0000000 -0.3000000), wk = 0.0024691 k( 313) = ( 0.4444444 0.0000000 -0.2000000), wk = 0.0024691 k( 314) = ( 0.4444444 0.0000000 -0.1000000), wk = 0.0024691 k( 315) = ( 0.4444444 0.1111111 0.0000000), wk = 0.0024691 k( 316) = ( 0.4444444 0.1111111 0.1000000), wk = 0.0024691 k( 317) = ( 0.4444444 0.1111111 0.2000000), wk = 0.0024691 k( 318) = ( 0.4444444 0.1111111 0.3000000), wk = 0.0024691 k( 319) = ( 0.4444444 0.1111111 0.4000000), wk = 0.0024691 k( 320) = ( 0.4444444 0.1111111 -0.5000000), wk = 0.0024691 k( 321) = ( 0.4444444 0.1111111 -0.4000000), wk = 0.0024691 k( 322) = ( 0.4444444 0.1111111 -0.3000000), wk = 0.0024691 k( 323) = ( 0.4444444 0.1111111 -0.2000000), wk = 0.0024691 k( 324) = ( 0.4444444 0.1111111 -0.1000000), wk = 0.0024691 k( 325) = ( 0.4444444 0.2222222 0.0000000), wk = 0.0024691 k( 326) = ( 0.4444444 0.2222222 0.1000000), wk = 0.0024691 k( 327) = ( 0.4444444 0.2222222 0.2000000), wk = 0.0024691 k( 328) = ( 0.4444444 0.2222222 0.3000000), wk = 0.0024691 k( 329) = ( 0.4444444 0.2222222 0.4000000), wk = 0.0024691 k( 330) = ( 0.4444444 0.2222222 -0.5000000), wk = 0.0024691 k( 331) = ( 0.4444444 0.2222222 -0.4000000), wk = 0.0024691 k( 332) = ( 0.4444444 0.2222222 -0.3000000), wk = 0.0024691 k( 333) = ( 0.4444444 0.2222222 -0.2000000), wk = 0.0024691 k( 334) = ( 0.4444444 0.2222222 -0.1000000), wk = 0.0024691 k( 335) = ( 0.4444444 0.3333333 0.0000000), wk = 0.0024691 k( 336) = ( 0.4444444 0.3333333 0.1000000), wk = 0.0024691 k( 337) = ( 0.4444444 0.3333333 0.2000000), wk = 0.0024691 k( 338) = ( 0.4444444 0.3333333 0.3000000), wk = 0.0024691 k( 339) = ( 0.4444444 0.3333333 0.4000000), wk = 0.0024691 k( 340) = ( 0.4444444 0.3333333 -0.5000000), wk = 0.0024691 k( 341) = ( 0.4444444 0.3333333 -0.4000000), wk = 0.0024691 k( 342) = ( 0.4444444 0.3333333 -0.3000000), wk = 0.0024691 k( 343) = ( 0.4444444 0.3333333 -0.2000000), wk = 0.0024691 k( 344) = ( 0.4444444 0.3333333 -0.1000000), wk = 0.0024691 k( 345) = ( 0.4444444 0.4444444 0.0000000), wk = 0.0024691 k( 346) = ( 0.4444444 0.4444444 0.1000000), wk = 0.0024691 k( 347) = ( 0.4444444 0.4444444 0.2000000), wk = 0.0024691 k( 348) = ( 0.4444444 0.4444444 0.3000000), wk = 0.0024691 k( 349) = ( 0.4444444 0.4444444 0.4000000), wk = 0.0024691 k( 350) = ( 0.4444444 0.4444444 -0.5000000), wk = 0.0024691 k( 351) = ( 0.4444444 0.4444444 -0.4000000), wk = 0.0024691 k( 352) = ( 0.4444444 0.4444444 -0.3000000), wk = 0.0024691 k( 353) = ( 0.4444444 0.4444444 -0.2000000), wk = 0.0024691 k( 354) = ( 0.4444444 0.4444444 -0.1000000), wk = 0.0024691 k( 355) = ( 0.4444444 -0.4444444 0.0000000), wk = 0.0024691 k( 356) = ( 0.4444444 -0.4444444 0.1000000), wk = 0.0049383 k( 357) = ( 0.4444444 -0.4444444 0.2000000), wk = 0.0049383 k( 358) = ( 0.4444444 -0.4444444 0.3000000), wk = 0.0049383 k( 359) = ( 0.4444444 -0.4444444 0.4000000), wk = 0.0049383 k( 360) = ( 0.4444444 -0.4444444 -0.5000000), wk = 0.0024691 k( 361) = ( 0.4444444 -0.3333333 0.0000000), wk = 0.0024691 k( 362) = ( 0.4444444 -0.3333333 0.1000000), wk = 0.0024691 k( 363) = ( 0.4444444 -0.3333333 0.2000000), wk = 0.0024691 k( 364) = ( 0.4444444 -0.3333333 0.3000000), wk = 0.0024691 k( 365) = ( 0.4444444 -0.3333333 0.4000000), wk = 0.0024691 k( 366) = ( 0.4444444 -0.3333333 -0.5000000), wk = 0.0024691 k( 367) = ( 0.4444444 -0.3333333 -0.4000000), wk = 0.0024691 k( 368) = ( 0.4444444 -0.3333333 -0.3000000), wk = 0.0024691 k( 369) = ( 0.4444444 -0.3333333 -0.2000000), wk = 0.0024691 k( 370) = ( 0.4444444 -0.3333333 -0.1000000), wk = 0.0024691 k( 371) = ( 0.4444444 -0.2222222 -0.0000000), wk = 0.0024691 k( 372) = ( 0.4444444 -0.2222222 0.1000000), wk = 0.0024691 k( 373) = ( 0.4444444 -0.2222222 0.2000000), wk = 0.0024691 k( 374) = ( 0.4444444 -0.2222222 0.3000000), wk = 0.0024691 k( 375) = ( 0.4444444 -0.2222222 0.4000000), wk = 0.0024691 k( 376) = ( 0.4444444 -0.2222222 -0.5000000), wk = 0.0024691 k( 377) = ( 0.4444444 -0.2222222 -0.4000000), wk = 0.0024691 k( 378) = ( 0.4444444 -0.2222222 -0.3000000), wk = 0.0024691 k( 379) = ( 0.4444444 -0.2222222 -0.2000000), wk = 0.0024691 k( 380) = ( 0.4444444 -0.2222222 -0.1000000), wk = 0.0024691 k( 381) = ( 0.4444444 -0.1111111 0.0000000), wk = 0.0024691 k( 382) = ( 0.4444444 -0.1111111 0.1000000), wk = 0.0024691 k( 383) = ( 0.4444444 -0.1111111 0.2000000), wk = 0.0024691 k( 384) = ( 0.4444444 -0.1111111 0.3000000), wk = 0.0024691 k( 385) = ( 0.4444444 -0.1111111 0.4000000), wk = 0.0024691 k( 386) = ( 0.4444444 -0.1111111 -0.5000000), wk = 0.0024691 k( 387) = ( 0.4444444 -0.1111111 -0.4000000), wk = 0.0024691 k( 388) = ( 0.4444444 -0.1111111 -0.3000000), wk = 0.0024691 k( 389) = ( 0.4444444 -0.1111111 -0.2000000), wk = 0.0024691 k( 390) = ( 0.4444444 -0.1111111 -0.1000000), wk = 0.0024691 Dense grid: 13813 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 7911 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 50, 22) NL pseudopotentials 0.01 Mb ( 25, 38) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 287) G-vector shells 0.00 Mb ( 141) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.07 Mb ( 50, 88) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.03 Mb ( 38, 2, 22) Arrays for rho mixing 0.16 Mb ( 1296, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 13.99782, renormalised to 14.00000 Starting wfc are 30 randomized atomic wfcs total cpu time spent up to now is 41.3 secs per-process dynamical memory: 30.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.06E-04, avg # of iterations = 1.0 total cpu time spent up to now is 69.5 secs total energy = -101.87793763 Ry Harris-Foulkes estimate = -101.92038753 Ry estimated scf accuracy < 0.12801202 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-04, avg # of iterations = 1.1 total cpu time spent up to now is 81.6 secs total energy = -101.86464150 Ry Harris-Foulkes estimate = -101.88300137 Ry estimated scf accuracy < 0.03466949 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.48E-04, avg # of iterations = 2.1 total cpu time spent up to now is 95.7 secs total energy = -101.87073530 Ry Harris-Foulkes estimate = -101.87171007 Ry estimated scf accuracy < 0.00164156 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-05, avg # of iterations = 3.2 total cpu time spent up to now is 115.6 secs total energy = -101.87086034 Ry Harris-Foulkes estimate = -101.87207879 Ry estimated scf accuracy < 0.00226042 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-05, avg # of iterations = 2.0 total cpu time spent up to now is 129.4 secs total energy = -101.87109559 Ry Harris-Foulkes estimate = -101.87115881 Ry estimated scf accuracy < 0.00009809 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.01E-07, avg # of iterations = 2.4 total cpu time spent up to now is 145.3 secs total energy = -101.87112179 Ry Harris-Foulkes estimate = -101.87112219 Ry estimated scf accuracy < 0.00000105 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.53E-09, avg # of iterations = 2.0 total cpu time spent up to now is 159.0 secs total energy = -101.87112180 Ry Harris-Foulkes estimate = -101.87112191 Ry estimated scf accuracy < 0.00000027 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 2.0 total cpu time spent up to now is 173.0 secs total energy = -101.87112181 Ry Harris-Foulkes estimate = -101.87112182 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.54E-10, avg # of iterations = 2.0 total cpu time spent up to now is 186.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 969 PWs) bands (ev): -36.2214 -36.2214 -15.2019 -15.2019 -13.4236 -13.4236 -13.3937 -13.3937 3.3250 3.3250 11.7584 11.7584 12.5356 12.5356 12.5801 12.5801 13.2731 13.2731 14.6128 14.6128 15.7260 15.7260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1341 ( 978 PWs) bands (ev): -36.2122 -36.2122 -15.2328 -15.2328 -13.4738 -13.4738 -13.4183 -13.4183 3.6381 3.6381 10.2317 10.2317 12.8210 12.8210 13.4251 13.4251 14.2754 14.2754 14.4270 14.4270 15.6116 15.6116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2682 ( 976 PWs) bands (ev): -36.1878 -36.1878 -15.3150 -15.3150 -13.6104 -13.6104 -13.4696 -13.4696 4.5153 4.5153 8.7507 8.7507 13.0788 13.0788 13.5999 13.5999 13.9005 13.9005 15.7953 15.7953 16.8866 16.8866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0068 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4024 ( 980 PWs) bands (ev): -36.1576 -36.1576 -15.4192 -15.4192 -13.7683 -13.7683 -13.5295 -13.5295 5.7830 5.7830 7.6715 7.6715 11.6407 11.6407 14.6733 14.6733 14.8349 14.8349 16.2122 16.2122 19.4020 19.4020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5365 ( 972 PWs) bands (ev): -36.1330 -36.1330 -15.5055 -15.5055 -13.8867 -13.8867 -13.5768 -13.5768 7.0181 7.0181 7.1617 7.1617 10.3649 10.3649 15.6959 15.6959 16.3432 16.3432 16.5500 16.5500 20.7356 20.7356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.6706 ( 978 PWs) bands (ev): -36.1236 -36.1236 -15.5388 -15.5388 -13.9299 -13.9299 -13.5946 -13.5946 6.7994 6.7994 8.0075 8.0075 9.6215 9.6215 16.3561 16.3561 16.6447 16.6447 17.3674 17.3674 19.6894 19.6895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1118 0.0745 ( 973 PWs) bands (ev): -36.2120 -36.2120 -15.2326 -15.2326 -13.4755 -13.4755 -13.4154 -13.4154 3.6293 3.6293 10.2897 10.2897 12.6849 12.6849 13.1140 13.1140 14.5419 14.5419 14.7014 14.7014 15.5601 15.5601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1118 0.2086 ( 980 PWs) bands (ev): -36.1947 -36.1947 -15.2919 -15.2919 -13.5777 -13.5777 -13.4482 -13.4482 4.2331 4.2331 9.1511 9.1511 12.9711 12.9711 13.5457 13.5457 14.0846 14.0846 15.5701 15.5701 16.3657 16.3657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9492 0.9492 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1118 0.3427 ( 979 PWs) bands (ev): -36.1674 -36.1674 -15.3848 -15.3848 -13.7179 -13.7179 -13.5101 -13.5101 5.2891 5.2891 8.0753 8.0753 12.2220 12.2220 14.1079 14.1079 14.5057 14.5057 16.0806 16.0806 18.5515 18.5515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1118 0.4769 ( 974 PWs) bands (ev): -36.1406 -36.1406 -15.4757 -15.4757 -13.8444 -13.8444 -13.5721 -13.5721 6.5666 6.5666 7.3293 7.3293 10.9627 10.9627 15.0294 15.0294 15.7007 15.7007 16.5646 16.5646 20.3327 20.3327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1118 0.6110 ( 974 PWs) bands (ev): -36.1246 -36.1246 -15.5298 -15.5298 -13.9161 -13.9161 -13.6089 -13.6089 6.9196 6.9196 7.7146 7.7146 9.9838 9.9838 15.9548 15.9548 16.4788 16.4788 17.2089 17.2089 19.4189 19.4189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1118-0.5961 ( 974 PWs) bands (ev): -36.1256 -36.1256 -15.5264 -15.5264 -13.9117 -13.9117 -13.6066 -13.6066 6.9393 6.9393 7.6266 7.6266 10.0626 10.0626 15.8685 15.8685 16.4802 16.4802 17.0971 17.0971 19.5314 19.5314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1118-0.4620 ( 974 PWs) bands (ev): -36.1432 -36.1432 -15.4669 -15.4669 -13.8325 -13.8325 -13.5661 -13.5661 6.4252 6.4252 7.3917 7.3917 11.0951 11.0951 14.9205 14.9205 15.5528 15.5528 16.5217 16.5217 20.2588 20.2588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1118-0.3278 ( 977 PWs) bands (ev): -36.1706 -36.1706 -15.3739 -15.3739 -13.7021 -13.7021 -13.5026 -13.5026 5.1555 5.1555 8.1808 8.1808 12.3614 12.3614 14.0170 14.0170 14.4043 14.4043 16.0187 16.0187 18.3017 18.3017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1118-0.1937 ( 980 PWs) bands (ev): -36.1973 -36.1973 -15.2831 -15.2831 -13.5635 -13.5635 -13.4426 -13.4426 4.1406 4.1406 9.2837 9.2837 12.9455 12.9455 13.5091 13.5091 14.1386 14.1386 15.5249 15.5249 16.1499 16.1499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9919 0.9919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1118-0.0596 ( 978 PWs) bands (ev): -36.2131 -36.2131 -15.2293 -15.2293 -13.4688 -13.4688 -13.4143 -13.4143 3.5963 3.5963 10.3835 10.3835 12.6741 12.6741 13.0575 13.0575 14.5394 14.5394 14.6258 14.6258 15.5748 15.5748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0316 0.0316 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2236 0.1490 ( 974 PWs) bands (ev): -36.1881 -36.1881 -15.3144 -15.3144 -13.6232 -13.6232 -13.4437 -13.4437 4.4085 4.4085 8.9357 8.9357 12.7657 12.7657 13.4954 13.4954 14.8085 14.8085 15.2765 15.2765 16.9126 16.9126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2236 0.2831 ( 984 PWs) bands (ev): -36.1686 -36.1686 -15.3835 -15.3835 -13.7255 -13.7255 -13.4841 -13.4841 5.0901 5.0901 8.3502 8.3502 12.5546 12.5546 13.6270 13.6270 14.8458 14.8458 15.8784 15.8784 18.1544 18.1544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2236 0.4173 ( 979 PWs) bands (ev): -36.1454 -36.1454 -15.4589 -15.4589 -13.8238 -13.8238 -13.5560 -13.5560 6.0215 6.0215 7.8029 7.8029 11.6412 11.6412 14.1000 14.1000 15.6615 15.6615 16.5202 16.5202 19.5244 19.5244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2236 0.5514 ( 980 PWs) bands (ev): -36.1275 -36.1275 -15.5123 -15.5123 -13.8919 -13.8919 -13.6205 -13.6205 6.8512 6.8512 7.5362 7.5362 10.7305 10.7305 14.8941 14.8941 16.4635 16.4635 16.9806 16.9806 18.9491 18.9491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2236 0.6855 ( 988 PWs) bands (ev): -36.1220 -36.1220 -15.5283 -15.5283 -13.9126 -13.9126 -13.6420 -13.6420 7.0321 7.0321 7.6234 7.6234 10.3876 10.3876 15.3679 15.3679 16.2497 16.2497 17.8896 17.8896 18.1267 18.1267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2236-0.5216 ( 979 PWs) bands (ev): -36.1306 -36.1306 -15.5034 -15.5034 -13.8804 -13.8804 -13.6089 -13.6089 6.7102 6.7102 7.5544 7.5544 10.9022 10.9022 14.7092 14.7092 16.4653 16.4653 16.7435 16.7435 19.1977 19.1977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2236-0.3875 ( 981 PWs) bands (ev): -36.1504 -36.1504 -15.4433 -15.4433 -13.8038 -13.8038 -13.5391 -13.5391 5.8057 5.8057 7.9092 7.9092 11.8701 11.8701 13.9554 13.9554 15.4249 15.4249 16.4199 16.4199 19.2852 19.2852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2236-0.2533 ( 980 PWs) bands (ev): -36.1735 -36.1735 -15.3665 -15.3665 -13.7020 -13.7020 -13.4714 -13.4714 4.9098 4.9098 8.4864 8.4864 12.6647 12.6647 13.5923 13.5923 14.7813 14.7813 15.6999 15.6999 17.8408 17.8408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2236-0.1192 ( 975 PWs) bands (ev): -36.1912 -36.1912 -15.3032 -15.3032 -13.6039 -13.6039 -13.4408 -13.4408 4.3085 4.3085 9.0407 9.0407 12.7737 12.7737 13.4421 13.4421 14.7670 14.7670 15.2998 15.2998 16.7114 16.7114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2236 0.0149 ( 969 PWs) bands (ev): -36.1967 -36.1967 -15.2825 -15.2825 -13.5635 -13.5635 -13.4408 -13.4408 4.1301 4.1301 9.2440 9.2440 12.8406 12.8406 13.2523 13.2523 14.6245 14.6245 15.4688 15.4688 16.3252 16.3252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3354 0.2235 ( 986 PWs) bands (ev): -36.1610 -36.1610 -15.4149 -15.4149 -13.7769 -13.7769 -13.4726 -13.4726 5.2149 5.2149 8.3190 8.3190 12.5405 12.5405 13.5952 13.5952 15.6057 15.6057 15.7822 15.7822 17.8435 17.8435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3354 0.3576 ( 987 PWs) bands (ev): -36.1461 -36.1461 -15.4661 -15.4661 -13.8425 -13.8425 -13.5124 -13.5124 5.6395 5.6395 8.2439 8.2439 12.2072 12.2072 13.5257 13.5257 15.9542 15.9542 16.4975 16.4975 18.4925 18.4925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3354 0.4918 ( 985 PWs) bands (ev): -36.1322 -36.1322 -15.5016 -15.5016 -13.8853 -13.8853 -13.5826 -13.5826 6.2530 6.2530 7.9566 7.9566 11.5326 11.5326 13.9674 13.9674 16.3517 16.3517 17.0016 17.0016 19.0108 19.0108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3354 0.6259 ( 985 PWs) bands (ev): -36.1246 -36.1246 -15.5158 -15.5158 -13.9019 -13.9019 -13.6338 -13.6338 6.9093 6.9093 7.4918 7.4918 11.1006 11.1006 14.6696 14.6696 15.8140 15.8140 17.6042 17.6042 18.8750 18.8750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3354 0.7600 ( 984 PWs) bands (ev): -36.1262 -36.1262 -15.5132 -15.5132 -13.8989 -13.8989 -13.6223 -13.6223 6.7054 6.7054 7.6544 7.6544 11.1924 11.1924 14.4504 14.4504 16.0064 16.0064 17.5320 17.5320 18.7432 18.7432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3354-0.4471 ( 984 PWs) bands (ev): -36.1364 -36.1364 -15.4922 -15.4922 -13.8741 -13.8741 -13.5585 -13.5585 6.0332 6.0332 8.0766 8.0766 11.7570 11.7570 13.7665 13.7665 16.3660 16.3660 16.7406 16.7406 19.1817 19.1817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3354-0.3129 ( 986 PWs) bands (ev): -36.1512 -36.1512 -15.4499 -15.4499 -13.8225 -13.8225 -13.4941 -13.4941 5.4738 5.4738 8.2907 8.2907 12.3740 12.3740 13.5058 13.5058 15.7847 15.7847 16.2933 16.2933 18.1600 18.1600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3354-0.1788 ( 980 PWs) bands (ev): -36.1650 -36.1650 -15.3982 -15.3982 -13.7530 -13.7530 -13.4699 -13.4699 5.1221 5.1221 8.3090 8.3090 12.5809 12.5809 13.6405 13.6405 15.3488 15.3488 15.7618 15.7618 17.8498 17.8498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3354-0.0447 ( 972 PWs) bands (ev): -36.1726 -36.1726 -15.3650 -15.3650 -13.6976 -13.6976 -13.4801 -13.4801 4.9769 4.9769 8.2569 8.2569 12.6678 12.6678 13.7227 13.7227 14.6606 14.6606 15.8988 15.8988 18.1151 18.1151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3354 0.0894 ( 972 PWs) bands (ev): -36.1710 -36.1710 -15.3723 -15.3723 -13.7110 -13.7110 -13.4758 -13.4758 5.0048 5.0048 8.2714 8.2714 12.6455 12.6455 13.6990 13.6990 14.8267 14.8267 15.8623 15.8623 18.0344 18.0344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4473 0.2980 ( 985 PWs) bands (ev): -36.1430 -36.1430 -15.4847 -15.4847 -13.8683 -13.8683 -13.4910 -13.4910 5.5326 5.5326 8.4435 8.4435 12.3342 12.3342 13.4943 13.4943 16.1892 16.1892 16.8202 16.8202 17.6930 17.6930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4473 0.4322 ( 989 PWs) bands (ev): -36.1378 -36.1378 -15.4967 -15.4967 -13.8831 -13.8831 -13.5210 -13.5210 5.7534 5.7534 8.3267 8.3267 12.1432 12.1432 13.5038 13.5038 16.2529 16.2529 17.0535 17.0535 18.4946 18.4946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4473 0.5663 ( 976 PWs) bands (ev): -36.1339 -36.1339 -15.4934 -15.4934 -13.8782 -13.8782 -13.5747 -13.5747 6.2834 6.2834 7.7380 7.7380 11.8004 11.8004 13.9810 13.9810 15.5751 15.5751 17.6806 17.6806 19.1946 19.1946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4473 0.7004 ( 982 PWs) bands (ev): -36.1331 -36.1331 -15.4911 -15.4911 -13.8740 -13.8740 -13.5927 -13.5927 6.5859 6.5859 7.4065 7.4065 11.6985 11.6985 14.3506 14.3506 15.1221 15.1221 17.8807 17.8807 19.5830 19.5830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4473 0.8345 ( 980 PWs) bands (ev): -36.1354 -36.1354 -15.4958 -15.4958 -13.8820 -13.8820 -13.5514 -13.5514 6.0200 6.0200 8.0350 8.0350 11.9439 11.9439 13.7113 13.7113 15.9493 15.9493 17.3843 17.3843 19.0937 19.0937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4473-0.3725 ( 988 PWs) bands (ev): -36.1401 -36.1401 -15.4938 -15.4938 -13.8794 -13.8794 -13.5022 -13.5022 5.6112 5.6112 8.4515 8.4515 12.2629 12.2629 13.4576 13.4576 16.2889 16.2889 16.9363 16.9363 17.9657 17.9657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4473-0.2384 ( 988 PWs) bands (ev): -36.1453 -36.1453 -15.4738 -15.4738 -13.8548 -13.8548 -13.4930 -13.4930 5.5472 5.5472 8.3151 8.3151 12.3465 12.3465 13.5451 13.5451 15.9927 15.9927 16.7354 16.7354 17.8632 17.8632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4473-0.1043 ( 979 PWs) bands (ev): -36.1491 -36.1491 -15.4475 -15.4475 -13.8178 -13.8178 -13.5215 -13.5215 5.7568 5.7568 7.8327 7.8327 12.2804 12.2804 13.8404 13.8404 15.1060 15.1060 16.9113 16.9113 18.9310 18.9310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4473 0.0298 ( 981 PWs) bands (ev): -36.1501 -36.1501 -15.4396 -15.4396 -13.8046 -13.8046 -13.5348 -13.5348 5.8652 5.8652 7.6454 7.6454 12.2401 12.2401 14.1954 14.1954 14.5751 14.5751 17.0161 17.0161 19.4491 19.4491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4473 0.1639 ( 979 PWs) bands (ev): -36.1477 -36.1477 -15.4583 -15.4583 -13.8341 -13.8341 -13.5067 -13.5067 5.6450 5.6450 8.0557 8.0557 12.3215 12.3215 13.6594 13.6594 15.5406 15.5406 16.7968 16.7968 18.4030 18.4030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.0125 0.0745 ( 973 PWs) bands (ev): -36.2120 -36.2120 -15.2326 -15.2326 -13.4755 -13.4755 -13.4154 -13.4154 3.6293 3.6293 10.2897 10.2897 12.6849 12.6849 13.1140 13.1140 14.5419 14.5419 14.7014 14.7014 15.5601 15.5601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0125 0.2086 ( 980 PWs) bands (ev): -36.1947 -36.1947 -15.2919 -15.2919 -13.5777 -13.5777 -13.4482 -13.4482 4.2331 4.2331 9.1511 9.1511 12.9711 12.9711 13.5457 13.5457 14.0846 14.0846 15.5701 15.5701 16.3657 16.3657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9492 0.9492 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0125 0.3427 ( 979 PWs) bands (ev): -36.1674 -36.1674 -15.3848 -15.3848 -13.7179 -13.7179 -13.5101 -13.5101 5.2891 5.2891 8.0753 8.0753 12.2220 12.2220 14.1079 14.1079 14.5057 14.5057 16.0806 16.0806 18.5515 18.5515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.0125 0.4769 ( 974 PWs) bands (ev): -36.1406 -36.1406 -15.4757 -15.4757 -13.8444 -13.8444 -13.5721 -13.5721 6.5666 6.5666 7.3293 7.3293 10.9627 10.9627 15.0294 15.0294 15.7007 15.7007 16.5646 16.5646 20.3327 20.3327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.0125 0.6110 ( 974 PWs) bands (ev): -36.1246 -36.1246 -15.5298 -15.5298 -13.9161 -13.9161 -13.6089 -13.6089 6.9196 6.9196 7.7146 7.7146 9.9838 9.9838 15.9548 15.9548 16.4788 16.4788 17.2089 17.2089 19.4189 19.4189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.0125-0.5961 ( 974 PWs) bands (ev): -36.1256 -36.1256 -15.5264 -15.5264 -13.9117 -13.9117 -13.6066 -13.6066 6.9393 6.9393 7.6266 7.6266 10.0626 10.0626 15.8685 15.8685 16.4802 16.4802 17.0971 17.0971 19.5314 19.5314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.0125-0.4620 ( 974 PWs) bands (ev): -36.1432 -36.1432 -15.4669 -15.4669 -13.8325 -13.8325 -13.5661 -13.5661 6.4252 6.4252 7.3917 7.3917 11.0951 11.0951 14.9205 14.9205 15.5528 15.5528 16.5217 16.5217 20.2588 20.2588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.0125-0.3278 ( 977 PWs) bands (ev): -36.1706 -36.1706 -15.3739 -15.3739 -13.7021 -13.7021 -13.5026 -13.5026 5.1555 5.1555 8.1808 8.1808 12.3614 12.3614 14.0170 14.0170 14.4043 14.4043 16.0187 16.0187 18.3017 18.3017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.0125-0.1937 ( 980 PWs) bands (ev): -36.1973 -36.1973 -15.2831 -15.2831 -13.5635 -13.5635 -13.4426 -13.4426 4.1406 4.1406 9.2837 9.2837 12.9455 12.9455 13.5091 13.5091 14.1386 14.1386 15.5249 15.5249 16.1499 16.1499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9919 0.9919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0125-0.0596 ( 978 PWs) bands (ev): -36.2131 -36.2131 -15.2293 -15.2293 -13.4688 -13.4688 -13.4143 -13.4143 3.5963 3.5963 10.3835 10.3835 12.6741 12.6741 13.0575 13.0575 14.5394 14.5394 14.6258 14.6258 15.5748 15.5748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0316 0.0316 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1243 0.1490 ( 969 PWs) bands (ev): -36.1968 -36.1968 -15.2822 -15.2822 -13.5629 -13.5629 -13.4407 -13.4407 4.1272 4.1272 9.2477 9.2477 12.8422 12.8422 13.2480 13.2480 14.6210 14.6210 15.4734 15.4734 16.3187 16.3187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.1243 0.2831 ( 974 PWs) bands (ev): -36.1752 -36.1752 -15.3588 -15.3588 -13.6851 -13.6851 -13.4822 -13.4822 4.9550 4.9550 8.3127 8.3127 12.5490 12.5490 13.9632 13.9632 14.3682 14.3682 16.0083 16.0083 17.9205 17.9205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.1243 0.4173 ( 977 PWs) bands (ev): -36.1495 -36.1495 -15.4456 -15.4456 -13.8025 -13.8025 -13.5541 -13.5541 6.1122 6.1122 7.5375 7.5375 11.5309 11.5309 14.8229 14.8229 14.9189 14.9189 16.7640 16.7640 19.7397 19.7397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.1243 0.5514 ( 979 PWs) bands (ev): -36.1298 -36.1298 -15.5097 -15.5097 -13.8841 -13.8841 -13.6160 -13.6160 7.0549 7.0549 7.3051 7.3051 10.5119 10.5119 15.6929 15.6929 15.8557 15.8557 17.3942 17.3942 19.7836 19.7836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.1243 0.6855 ( 993 PWs) bands (ev): -36.1237 -36.1237 -15.5295 -15.5295 -13.9089 -13.9089 -13.6363 -13.6363 6.9205 6.9205 7.8320 7.8320 10.0721 10.0721 16.0571 16.0571 16.3626 16.3626 17.6214 17.6214 19.1108 19.1108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.1243-0.5216 ( 979 PWs) bands (ev): -36.1332 -36.1332 -15.4988 -15.4988 -13.8704 -13.8704 -13.6050 -13.6050 7.0490 7.0490 7.1461 7.1461 10.7137 10.7137 15.5196 15.5196 15.6404 15.6404 17.2813 17.2813 20.1067 20.1067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.1243-0.3875 ( 982 PWs) bands (ev): -36.1551 -36.1551 -15.4272 -15.4272 -13.7786 -13.7786 -13.5375 -13.5375 5.8389 5.8389 7.6866 7.6866 11.7781 11.7781 14.6187 14.6187 14.7479 14.7479 16.5945 16.5945 19.3728 19.3728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.1243-0.2533 ( 972 PWs) bands (ev): -36.1806 -36.1806 -15.3396 -15.3396 -13.6571 -13.6571 -13.4690 -13.4690 4.7352 4.7352 8.5152 8.5152 12.6946 12.6946 13.7937 13.7937 14.3557 14.3557 15.8584 15.8584 17.5159 17.5159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.1243-0.1192 ( 969 PWs) bands (ev): -36.2002 -36.2002 -15.2700 -15.2700 -13.5388 -13.5388 -13.4389 -13.4389 4.0063 4.0063 9.4420 9.4420 12.8265 12.8265 13.1079 13.1079 14.7068 14.7068 15.4196 15.4196 16.0683 16.0683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1243 0.0149 ( 969 PWs) bands (ev): -36.2064 -36.2064 -15.2477 -15.2477 -13.4728 -13.4728 -13.4576 -13.4576 3.7906 3.7906 9.8662 9.8662 12.7551 12.7551 12.8092 12.8092 14.8151 14.8151 15.3976 15.3976 15.6156 15.6156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2361 0.2235 ( 972 PWs) bands (ev): -36.1716 -36.1716 -15.3694 -15.3694 -13.7057 -13.7057 -13.4773 -13.4773 4.9933 4.9933 8.2660 8.2660 12.6537 12.6537 13.7079 13.7079 14.7607 14.7607 15.8772 15.8772 18.0660 18.0660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.2361 0.3576 ( 977 PWs) bands (ev): -36.1522 -36.1522 -15.4374 -15.4374 -13.7991 -13.7991 -13.5305 -13.5305 5.8016 5.8016 7.7946 7.7946 12.0079 12.0079 14.1883 14.1883 14.9894 14.9894 16.8298 16.8298 19.1747 19.1747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.2361 0.4918 ( 978 PWs) bands (ev): -36.1340 -36.1340 -15.4929 -15.4929 -13.8627 -13.8627 -13.6107 -13.6107 6.6935 6.6935 7.4696 7.4696 11.1808 11.1808 14.7302 14.7302 15.7577 15.7577 17.5211 17.5211 19.2593 19.2593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.2361 0.6259 ( 986 PWs) bands (ev): -36.1241 -36.1241 -15.5200 -15.5200 -13.8884 -13.8884 -13.6665 -13.6665 7.0486 7.0486 7.5942 7.5942 10.6348 10.6348 15.2657 15.2657 16.2389 16.2389 17.9459 17.9459 18.2821 18.2821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.2361 0.7600 ( 986 PWs) bands (ev): -36.1262 -36.1262 -15.5145 -15.5145 -13.8836 -13.8836 -13.6540 -13.6540 7.0193 7.0193 7.5075 7.5075 10.7583 10.7583 15.1250 15.1250 16.1573 16.1573 17.7990 17.7990 18.5270 18.5270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.2361-0.4471 ( 979 PWs) bands (ev): -36.1395 -36.1395 -15.4771 -15.4771 -13.8458 -13.8458 -13.5839 -13.5839 6.4136 6.4136 7.5474 7.5474 11.4468 11.4468 14.5311 14.5311 15.4888 15.4888 17.3403 17.3403 19.5775 19.5775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.2361-0.3129 ( 976 PWs) bands (ev): -36.1589 -36.1589 -15.4149 -15.4149 -13.7703 -13.7703 -13.5078 -13.5078 5.5068 5.5068 7.9452 7.9452 12.2655 12.2655 14.0361 14.0361 14.8231 14.8231 16.5198 16.5198 18.7802 18.7802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.2361-0.1788 ( 973 PWs) bands (ev): -36.1771 -36.1771 -15.3488 -15.3488 -13.6722 -13.6722 -13.4712 -13.4712 4.7883 4.7883 8.4204 8.4204 12.7808 12.7808 13.5396 13.5396 14.8262 14.8262 15.5817 15.5817 17.7854 17.7854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.2361-0.0447 ( 966 PWs) bands (ev): -36.1869 -36.1869 -15.3093 -15.3093 -13.5889 -13.5889 -13.4835 -13.4835 4.4324 4.4324 8.7392 8.7392 12.9934 12.9934 13.1874 13.1874 14.8764 14.8764 15.1337 15.1337 17.3089 17.3089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7839 0.7839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2361 0.0894 ( 967 PWs) bands (ev): -36.1848 -36.1848 -15.3178 -15.3178 -13.6108 -13.6108 -13.4763 -13.4763 4.5050 4.5050 8.6679 8.6679 12.9468 12.9468 13.2664 13.2664 14.9253 14.9253 15.1723 15.1723 17.4055 17.4055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9911 0.9911 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3479 0.2980 ( 978 PWs) bands (ev): -36.1480 -36.1480 -15.4554 -15.4554 -13.8298 -13.8298 -13.5104 -13.5104 5.6717 5.6717 7.9985 7.9985 12.3120 12.3120 13.6960 13.6960 15.4342 15.4342 16.8240 16.8240 18.5335 18.5335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.3479 0.4322 ( 978 PWs) bands (ev): -36.1365 -36.1365 -15.4911 -15.4911 -13.8734 -13.8734 -13.5647 -13.5647 6.1511 6.1511 7.9291 7.9291 11.7307 11.7307 14.0377 14.0377 15.9103 15.9103 17.3895 17.3895 19.0844 19.0844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.3479 0.5663 ( 982 PWs) bands (ev): -36.1282 -36.1282 -15.5081 -15.5081 -13.8838 -13.8838 -13.6362 -13.6362 6.7373 6.7373 7.6587 7.6587 11.2592 11.2592 14.5186 14.5186 16.0412 16.0412 17.8009 17.8009 18.4922 18.4922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.3479 0.7004 ( 986 PWs) bands (ev): -36.1262 -36.1262 -15.5112 -15.5112 -13.8818 -13.8818 -13.6593 -13.6593 7.0107 7.0107 7.4656 7.4656 11.1407 11.1407 14.7490 14.7490 15.8655 15.8655 17.8241 17.8241 18.8336 18.8336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.3479 0.8345 ( 978 PWs) bands (ev): -36.1312 -36.1312 -15.5027 -15.5027 -13.8827 -13.8827 -13.6060 -13.6060 6.4743 6.4743 7.8028 7.8028 11.4369 11.4369 14.2895 14.2895 16.0978 16.0978 17.5984 17.5984 18.6559 18.6559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.3479-0.3725 ( 982 PWs) bands (ev): -36.1415 -36.1415 -15.4774 -15.4774 -13.8580 -13.8580 -13.5356 -13.5356 5.9171 5.9171 7.9836 7.9836 11.9915 11.9915 13.8755 13.8755 15.6723 15.6723 17.2012 17.2012 18.9258 18.9258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.3479-0.2384 ( 977 PWs) bands (ev): -36.1531 -36.1531 -15.4356 -15.4356 -13.8017 -13.8017 -13.5016 -13.5016 5.5189 5.5189 7.9771 7.9771 12.5531 12.5531 13.5485 13.5485 15.3051 15.3051 16.4452 16.4452 18.4418 18.4418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.3479-0.1043 ( 975 PWs) bands (ev): -36.1615 -36.1615 -15.3963 -15.3963 -13.7353 -13.7353 -13.5137 -13.5137 5.3151 5.3151 7.8877 7.8877 12.9488 12.9488 13.4166 13.4166 14.7806 14.7806 15.9041 15.9041 18.7757 18.7757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9898 0.9898 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3479 0.0298 ( 976 PWs) bands (ev): -36.1635 -36.1635 -15.3856 -15.3856 -13.7125 -13.7125 -13.5249 -13.5249 5.2748 5.2748 7.8569 7.8569 12.9397 12.9397 13.6720 13.6720 14.3681 14.3681 15.8614 15.8614 18.9366 18.9366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9947 0.9947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3479 0.1639 ( 977 PWs) bands (ev): -36.1584 -36.1584 -15.4116 -15.4116 -13.7637 -13.7637 -13.5042 -13.5042 5.3831 5.3831 7.9279 7.9279 12.8275 12.8275 13.3929 13.3929 15.0904 15.0904 16.0480 16.0480 18.5821 18.5821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.4598 0.3725 ( 989 PWs) bands (ev): -36.1373 -36.1373 -15.4968 -15.4968 -13.8833 -13.8833 -13.5268 -13.5268 5.7994 5.7994 8.2789 8.2789 12.1057 12.1057 13.5316 13.5316 16.2142 16.2142 17.1045 17.1045 18.6492 18.6492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.4598 0.5067 ( 983 PWs) bands (ev): -36.1355 -36.1355 -15.4946 -15.4946 -13.8779 -13.8779 -13.5672 -13.5672 6.1577 6.1577 7.9678 7.9678 11.7027 11.7027 14.0236 14.0236 16.0412 16.0412 17.3514 17.3514 19.0206 19.0206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.4598 0.6408 ( 980 PWs) bands (ev): -36.1347 -36.1347 -15.4888 -15.4888 -13.8619 -13.8619 -13.6069 -13.6069 6.6545 6.6545 7.4389 7.4389 11.4967 11.4967 14.5877 14.5877 15.3044 15.3044 17.9132 17.9132 19.4096 19.4096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.4598 0.7749 ( 978 PWs) bands (ev): -36.1350 -36.1350 -15.4915 -15.4915 -13.8699 -13.8699 -13.5891 -13.5891 6.3915 6.3915 7.7188 7.7188 11.5793 11.5793 14.2746 14.2746 15.7064 15.7064 17.6615 17.6615 19.0545 19.0545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.4598 0.9090 ( 986 PWs) bands (ev): -36.1364 -36.1364 -15.4973 -15.4973 -13.8840 -13.8840 -13.5410 -13.5410 5.9218 5.9218 8.1990 8.1990 11.9098 11.9098 13.7471 13.7471 16.2542 16.2542 17.1138 17.1138 19.0183 19.0183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.4598-0.2980 ( 987 PWs) bands (ev): -36.1384 -36.1384 -15.4916 -15.4916 -13.8751 -13.8751 -13.5217 -13.5217 5.7409 5.7409 8.2248 8.2248 12.3831 12.3831 13.2398 13.2398 16.1097 16.1097 17.0547 17.0547 18.5150 18.5150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.4598-0.1639 ( 987 PWs) bands (ev): -36.1403 -36.1403 -15.4726 -15.4726 -13.8452 -13.8452 -13.5451 -13.5451 5.8907 5.8907 7.7802 7.7802 12.6165 12.6165 13.1214 13.1214 15.6232 15.6232 16.8635 16.8635 19.2281 19.2281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4598-0.0298 ( 978 PWs) bands (ev): -36.1411 -36.1411 -15.4582 -15.4582 -13.8190 -13.8190 -13.5748 -13.5748 6.1791 6.1791 7.3023 7.3023 12.3355 12.3355 14.0032 14.0032 14.5762 14.5762 16.9738 16.9738 20.0775 20.0775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.4598 0.1043 ( 980 PWs) bands (ev): -36.1407 -36.1407 -15.4643 -15.4643 -13.8307 -13.8307 -13.5612 -13.5612 6.0302 6.0302 7.5291 7.5291 12.4534 12.4534 13.4820 13.4820 15.1746 15.1746 16.9116 16.9116 19.6770 19.6770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.4598 0.2384 ( 982 PWs) bands (ev): -36.1392 -36.1392 -15.4841 -15.4841 -13.8635 -13.8635 -13.5279 -13.5279 5.7703 5.7703 8.0688 8.0688 12.6198 12.6198 13.0145 13.0145 15.9885 15.9885 16.9277 16.9277 18.7173 18.7173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4351 0.4351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4347-0.2235 ( 987 PWs) bands (ev): -36.1444 -36.1444 -15.4710 -15.4710 -13.8484 -13.8484 -13.5196 -13.5196 5.6997 5.6997 8.2227 8.2227 12.1396 12.1396 13.5478 13.5478 16.0255 16.0255 16.5465 16.5465 18.6250 18.6250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.4347-0.0894 ( 977 PWs) bands (ev): -36.1496 -36.1496 -15.4463 -15.4463 -13.8110 -13.8110 -13.5370 -13.5370 5.8822 5.8822 7.7868 7.7868 11.9285 11.9285 14.1707 14.1707 15.1552 15.1552 16.8939 16.8939 19.2333 19.2333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4347 0.0447 ( 979 PWs) bands (ev): -36.1505 -36.1505 -15.4419 -15.4419 -13.8029 -13.8029 -13.5427 -13.5427 5.9375 5.9375 7.6848 7.6848 11.8992 11.8992 14.3845 14.3845 14.8798 14.8798 16.9778 16.9778 19.4088 19.4088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.4347 0.1788 ( 981 PWs) bands (ev): -36.1465 -36.1465 -15.4617 -15.4617 -13.8355 -13.8355 -13.5233 -13.5233 5.7469 5.7469 8.0822 8.0822 12.0475 12.0475 13.7638 13.7638 15.7407 15.7407 16.6520 16.6520 18.7951 18.7951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.4347 0.3129 ( 984 PWs) bands (ev): -36.1393 -36.1393 -15.4887 -15.4887 -13.8699 -13.8699 -13.5251 -13.5251 5.6931 5.6931 8.3834 8.3834 12.3982 12.3982 13.0560 13.0560 16.4112 16.4112 16.5450 16.5450 18.5577 18.5577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0352 0.0352 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4347-0.8941 ( 984 PWs) bands (ev): -36.1315 -36.1315 -15.5042 -15.5042 -13.8857 -13.8857 -13.5656 -13.5656 5.9498 5.9498 8.1750 8.1750 12.2545 12.2545 13.0196 13.0196 16.3463 16.3463 16.9852 16.9852 19.2381 19.2381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3456 0.3456 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4347-0.7600 ( 980 PWs) bands (ev): -36.1262 -36.1262 -15.5064 -15.5064 -13.8851 -13.8851 -13.6155 -13.6155 6.5095 6.5095 7.5282 7.5282 11.7125 11.7125 13.8501 13.8501 15.5959 15.5959 17.6624 17.6624 19.3975 19.3975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.4347-0.6259 ( 982 PWs) bands (ev): -36.1254 -36.1254 -15.5061 -15.5061 -13.8839 -13.8839 -13.6252 -13.6252 6.7449 6.7449 7.2718 7.2718 11.6288 11.6288 14.1044 14.1044 15.3408 15.3408 17.7661 17.7661 19.6475 19.6475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.4347-0.4918 ( 982 PWs) bands (ev): -36.1294 -36.1294 -15.5059 -15.5059 -13.8868 -13.8868 -13.5836 -13.5836 6.1063 6.1063 7.9934 7.9934 12.0322 12.0322 13.2801 13.2801 16.1400 16.1400 17.2312 17.2312 19.2729 19.2729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.4347-0.3576 ( 985 PWs) bands (ev): -36.1366 -36.1366 -15.4956 -15.4956 -13.8775 -13.8775 -13.5350 -13.5350 5.7420 5.7420 8.3768 8.3768 12.5616 12.5616 12.7960 12.7960 16.4632 16.4632 16.6610 16.6610 18.7074 18.7074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3229-0.1490 ( 982 PWs) bands (ev): -36.1660 -36.1660 -15.3921 -15.3921 -13.7370 -13.7370 -13.4914 -13.4914 5.1853 5.1853 8.2825 8.2825 12.4814 12.4814 13.6540 13.6540 14.8978 14.8978 15.9662 15.9662 18.3165 18.3165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.3229-0.0149 ( 978 PWs) bands (ev): -36.1723 -36.1723 -15.3687 -15.3687 -13.6991 -13.6991 -13.4898 -13.4898 5.0724 5.0724 8.2150 8.2150 12.4594 12.4594 14.0440 14.0440 14.4028 14.4028 16.0847 16.0847 18.1302 18.1302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.3229 0.1192 ( 980 PWs) bands (ev): -36.1682 -36.1682 -15.3839 -15.3839 -13.7245 -13.7245 -13.4898 -13.4898 5.1439 5.1439 8.2619 8.2619 12.4657 12.4657 13.7759 13.7759 14.7533 14.7533 15.9923 15.9923 18.2544 18.2544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.3229 0.2533 ( 981 PWs) bands (ev): -36.1553 -36.1553 -15.4288 -15.4288 -13.7881 -13.7881 -13.5102 -13.5102 5.4071 5.4071 8.3307 8.3307 12.6450 12.6450 13.0826 13.0826 15.3308 15.3308 16.1342 16.1342 18.6002 18.6002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3229 0.3875 ( 983 PWs) bands (ev): -36.1385 -36.1385 -15.4792 -15.4792 -13.8502 -13.8502 -13.5655 -13.5655 5.8651 5.8651 8.2230 8.2230 12.1323 12.1323 13.1651 13.1651 15.8616 15.8616 16.6168 16.6168 19.0894 19.0894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.3229-0.8196 ( 982 PWs) bands (ev): -36.1242 -36.1242 -15.5146 -15.5146 -13.8921 -13.8921 -13.6309 -13.6309 6.4749 6.4749 7.8688 7.8688 11.3395 11.3395 13.8827 13.8827 16.0470 16.0470 17.3171 17.3171 18.9656 18.9656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.3229-0.6855 ( 981 PWs) bands (ev): -36.1178 -36.1178 -15.5278 -15.5278 -13.9081 -13.9081 -13.6647 -13.6647 7.0867 7.0867 7.3667 7.3667 10.9997 10.9997 14.2919 14.2919 15.9982 15.9982 17.8536 17.8536 18.9496 18.9496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.3229-0.5514 ( 981 PWs) bands (ev): -36.1219 -36.1219 -15.5194 -15.5194 -13.8979 -13.8979 -13.6425 -13.6425 6.6211 6.6211 7.7614 7.7614 11.2183 11.2183 14.0239 14.0239 16.0139 16.0139 17.5522 17.5522 18.8478 18.8478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3229-0.4173 ( 980 PWs) bands (ev): -36.1348 -36.1348 -15.4889 -15.4889 -13.8616 -13.8616 -13.5806 -13.5806 5.9903 5.9903 8.1647 8.1647 11.9292 11.9292 13.3183 13.3183 15.9893 15.9893 16.6880 16.6880 19.1667 19.1667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.3229-0.2831 ( 982 PWs) bands (ev): -36.1517 -36.1517 -15.4405 -15.4405 -13.8029 -13.8029 -13.5198 -13.5198 5.4926 5.4926 8.3275 8.3275 12.7237 12.7237 12.8887 12.8887 15.4273 15.4273 16.2606 16.2606 18.6993 18.6993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2111-0.0745 ( 981 PWs) bands (ev): -36.1920 -36.1920 -15.3011 -15.3011 -13.5919 -13.5919 -13.4546 -13.4546 4.3313 4.3313 9.0195 9.0195 12.9801 12.9801 13.5798 13.5798 14.0512 14.0512 15.6166 15.6166 16.5909 16.5909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9060 0.9060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2111 0.0596 ( 982 PWs) bands (ev): -36.1928 -36.1928 -15.2983 -15.2983 -13.5873 -13.5873 -13.4532 -13.4532 4.3064 4.3064 9.0382 9.0382 12.9909 12.9909 13.6054 13.6054 14.0099 14.0099 15.6408 15.6408 16.5101 16.5101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8138 0.8138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2111 0.1937 ( 977 PWs) bands (ev): -36.1795 -36.1795 -15.3425 -15.3425 -13.6558 -13.6558 -13.4810 -13.4810 4.7156 4.7156 8.7329 8.7329 13.0178 13.0178 13.2432 13.2432 14.3032 14.3032 15.6302 15.6302 17.6297 17.6297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3767 0.3767 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2111 0.3278 ( 978 PWs) bands (ev): -36.1572 -36.1572 -15.4146 -15.4146 -13.7562 -13.7562 -13.5408 -13.5408 5.4670 5.4670 8.2272 8.2272 12.3533 12.3533 13.4829 13.4829 14.6433 14.6433 16.3004 16.3004 19.1037 19.1037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.2111 0.4620 ( 980 PWs) bands (ev): -36.1344 -36.1344 -15.4852 -15.4852 -13.8496 -13.8496 -13.6094 -13.6094 6.3744 6.3744 7.7512 7.7512 11.2911 11.2911 14.1708 14.1708 15.6039 15.6039 16.7366 16.7366 19.6883 19.6883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2111-0.7451 ( 980 PWs) bands (ev): -36.1197 -36.1197 -15.5287 -15.5287 -13.9067 -13.9067 -13.6553 -13.6553 7.1170 7.1170 7.4603 7.4603 10.5567 10.5567 14.5613 14.5613 16.4656 16.4656 17.4329 17.4329 19.0028 19.0028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.2111-0.6110 ( 979 PWs) bands (ev): -36.1188 -36.1188 -15.5311 -15.5311 -13.9099 -13.9099 -13.6579 -13.6579 7.1687 7.1687 7.4414 7.4414 10.5115 10.5115 14.5713 14.5713 16.5232 16.5232 17.5500 17.5500 18.8912 18.8912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.2111-0.4769 ( 978 PWs) bands (ev): -36.1322 -36.1322 -15.4917 -15.4917 -13.8582 -13.8582 -13.6161 -13.6161 6.4728 6.4728 7.7081 7.7081 11.1867 11.1867 14.2412 14.2412 15.7247 15.7247 16.7717 16.7717 19.6559 19.6559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.2111-0.3427 ( 978 PWs) bands (ev): -36.1546 -36.1546 -15.4230 -15.4230 -13.7676 -13.7676 -13.5486 -13.5486 5.5645 5.5645 8.1690 8.1690 12.2319 12.2319 13.5541 13.5541 14.7247 14.7247 16.3725 16.3725 19.2470 19.2470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.2111-0.2086 ( 978 PWs) bands (ev): -36.1774 -36.1774 -15.3496 -15.3496 -13.6662 -13.6662 -13.4863 -13.4863 4.7848 4.7848 8.6826 8.6826 13.0413 13.0413 13.1814 13.1814 14.3158 14.3158 15.6841 15.6841 17.7909 17.7909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0973 0.0973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0993-0.0000 ( 978 PWs) bands (ev): -36.2101 -36.2101 -15.2398 -15.2398 -13.4850 -13.4850 -13.4237 -13.4237 3.7100 3.7100 10.0485 10.0485 12.8838 12.8838 13.4611 13.4611 14.1827 14.1827 14.6866 14.6866 15.6100 15.6100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0993 0.1341 ( 973 PWs) bands (ev): -36.2015 -36.2015 -15.2680 -15.2680 -13.5318 -13.5318 -13.4431 -13.4431 3.9896 3.9896 9.5798 9.5798 12.9205 12.9205 13.4082 13.4082 14.1803 14.1803 15.4394 15.4394 15.7070 15.7070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0993 0.2682 ( 978 PWs) bands (ev): -36.1792 -36.1792 -15.3422 -15.3422 -13.6482 -13.6482 -13.4951 -13.4951 4.7707 4.7707 8.6376 8.6376 12.8955 12.8955 13.5396 13.5396 13.9781 13.9781 15.7986 15.7986 17.6880 17.6880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0993 0.4024 ( 982 PWs) bands (ev): -36.1515 -36.1515 -15.4344 -15.4344 -13.7830 -13.7830 -13.5590 -13.5590 5.8893 5.8893 7.7858 7.7858 11.6562 11.6562 14.4509 14.4509 14.7192 14.7192 16.3887 16.3887 19.7739 19.7739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.0993 0.5365 ( 982 PWs) bands (ev): -36.1289 -36.1289 -15.5091 -15.5091 -13.8858 -13.8858 -13.6103 -13.6103 7.0634 7.0634 7.2365 7.2365 10.5313 10.5313 15.1088 15.1088 16.2331 16.2331 16.6640 16.6640 20.2507 20.2507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0993-0.6706 ( 980 PWs) bands (ev): -36.1203 -36.1203 -15.5376 -15.5376 -13.9238 -13.9238 -13.6297 -13.6297 7.0424 7.0424 7.7048 7.7048 9.9697 9.9697 15.3500 15.3500 16.7675 16.7675 17.3143 17.3143 19.8681 19.8681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.0250 0.1490 ( 974 PWs) bands (ev): -36.1881 -36.1881 -15.3144 -15.3144 -13.6232 -13.6232 -13.4437 -13.4437 4.4085 4.4085 8.9357 8.9357 12.7657 12.7657 13.4954 13.4954 14.8085 14.8085 15.2765 15.2765 16.9126 16.9126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.0250 0.2831 ( 984 PWs) bands (ev): -36.1686 -36.1686 -15.3835 -15.3835 -13.7255 -13.7255 -13.4841 -13.4841 5.0901 5.0901 8.3502 8.3502 12.5546 12.5546 13.6270 13.6270 14.8458 14.8458 15.8784 15.8784 18.1544 18.1544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.0250 0.4173 ( 979 PWs) bands (ev): -36.1454 -36.1454 -15.4589 -15.4589 -13.8238 -13.8238 -13.5560 -13.5560 6.0215 6.0215 7.8029 7.8029 11.6412 11.6412 14.1000 14.1000 15.6615 15.6615 16.5202 16.5202 19.5244 19.5244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.0250 0.5514 ( 980 PWs) bands (ev): -36.1275 -36.1275 -15.5123 -15.5123 -13.8919 -13.8919 -13.6205 -13.6205 6.8512 6.8512 7.5362 7.5362 10.7305 10.7305 14.8941 14.8941 16.4635 16.4635 16.9806 16.9806 18.9491 18.9491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.0250 0.6855 ( 988 PWs) bands (ev): -36.1220 -36.1220 -15.5283 -15.5283 -13.9126 -13.9126 -13.6420 -13.6420 7.0321 7.0321 7.6234 7.6234 10.3876 10.3876 15.3679 15.3679 16.2497 16.2497 17.8896 17.8896 18.1267 18.1267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.0250-0.5216 ( 979 PWs) bands (ev): -36.1306 -36.1306 -15.5034 -15.5034 -13.8804 -13.8804 -13.6089 -13.6089 6.7102 6.7102 7.5544 7.5544 10.9022 10.9022 14.7092 14.7092 16.4653 16.4653 16.7435 16.7435 19.1977 19.1977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.0250-0.3875 ( 981 PWs) bands (ev): -36.1504 -36.1504 -15.4433 -15.4433 -13.8038 -13.8038 -13.5391 -13.5391 5.8057 5.8057 7.9092 7.9092 11.8701 11.8701 13.9554 13.9554 15.4249 15.4249 16.4199 16.4199 19.2852 19.2852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.0250-0.2533 ( 980 PWs) bands (ev): -36.1735 -36.1735 -15.3665 -15.3665 -13.7020 -13.7020 -13.4714 -13.4714 4.9098 4.9098 8.4864 8.4864 12.6647 12.6647 13.5923 13.5923 14.7813 14.7813 15.6999 15.6999 17.8408 17.8408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.0250-0.1192 ( 975 PWs) bands (ev): -36.1912 -36.1912 -15.3032 -15.3032 -13.6039 -13.6039 -13.4408 -13.4408 4.3085 4.3085 9.0407 9.0407 12.7737 12.7737 13.4421 13.4421 14.7670 14.7670 15.2998 15.2998 16.7114 16.7114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.0250 0.0149 ( 969 PWs) bands (ev): -36.1967 -36.1967 -15.2825 -15.2825 -13.5635 -13.5635 -13.4408 -13.4408 4.1301 4.1301 9.2440 9.2440 12.8406 12.8406 13.2523 13.2523 14.6245 14.6245 15.4688 15.4688 16.3252 16.3252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.1368 0.2235 ( 972 PWs) bands (ev): -36.1716 -36.1716 -15.3694 -15.3694 -13.7057 -13.7057 -13.4773 -13.4773 4.9933 4.9933 8.2660 8.2660 12.6537 12.6537 13.7079 13.7079 14.7607 14.7607 15.8772 15.8772 18.0660 18.0660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.1368 0.3576 ( 977 PWs) bands (ev): -36.1522 -36.1522 -15.4374 -15.4374 -13.7991 -13.7991 -13.5305 -13.5305 5.8016 5.8016 7.7946 7.7946 12.0079 12.0079 14.1883 14.1883 14.9894 14.9894 16.8298 16.8298 19.1747 19.1747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.1368 0.4918 ( 978 PWs) bands (ev): -36.1340 -36.1340 -15.4929 -15.4929 -13.8627 -13.8627 -13.6107 -13.6107 6.6935 6.6935 7.4696 7.4696 11.1808 11.1808 14.7302 14.7302 15.7577 15.7577 17.5211 17.5211 19.2593 19.2593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.1368 0.6259 ( 986 PWs) bands (ev): -36.1241 -36.1241 -15.5200 -15.5200 -13.8884 -13.8884 -13.6665 -13.6665 7.0486 7.0486 7.5942 7.5942 10.6348 10.6348 15.2657 15.2657 16.2389 16.2389 17.9459 17.9459 18.2821 18.2821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.1368 0.7600 ( 986 PWs) bands (ev): -36.1262 -36.1262 -15.5145 -15.5145 -13.8836 -13.8836 -13.6540 -13.6540 7.0193 7.0193 7.5075 7.5075 10.7583 10.7583 15.1250 15.1250 16.1573 16.1573 17.7990 17.7990 18.5270 18.5270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.1368-0.4471 ( 979 PWs) bands (ev): -36.1395 -36.1395 -15.4771 -15.4771 -13.8458 -13.8458 -13.5839 -13.5839 6.4136 6.4136 7.5474 7.5474 11.4468 11.4468 14.5311 14.5311 15.4888 15.4888 17.3403 17.3403 19.5775 19.5775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.1368-0.3129 ( 976 PWs) bands (ev): -36.1589 -36.1589 -15.4149 -15.4149 -13.7703 -13.7703 -13.5078 -13.5078 5.5068 5.5068 7.9452 7.9452 12.2655 12.2655 14.0361 14.0361 14.8231 14.8231 16.5198 16.5198 18.7802 18.7802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.1368-0.1788 ( 973 PWs) bands (ev): -36.1771 -36.1771 -15.3488 -15.3488 -13.6722 -13.6722 -13.4712 -13.4712 4.7883 4.7883 8.4204 8.4204 12.7808 12.7808 13.5396 13.5396 14.8262 14.8262 15.5817 15.5817 17.7854 17.7854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.1368-0.0447 ( 966 PWs) bands (ev): -36.1869 -36.1869 -15.3093 -15.3093 -13.5889 -13.5889 -13.4835 -13.4835 4.4324 4.4324 8.7392 8.7392 12.9934 12.9934 13.1874 13.1874 14.8764 14.8764 15.1337 15.1337 17.3089 17.3089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7839 0.7839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1368 0.0894 ( 967 PWs) bands (ev): -36.1848 -36.1848 -15.3178 -15.3178 -13.6108 -13.6108 -13.4763 -13.4763 4.5050 4.5050 8.6679 8.6679 12.9468 12.9468 13.2664 13.2664 14.9253 14.9253 15.1723 15.1723 17.4055 17.4055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9911 0.9911 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2486 0.2980 ( 983 PWs) bands (ev): -36.1502 -36.1502 -15.4389 -15.4389 -13.8031 -13.8031 -13.5363 -13.5363 5.8768 5.8768 7.6265 7.6265 12.2358 12.2358 14.3419 14.3419 14.4123 14.4123 17.0266 17.0266 19.5120 19.5120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.2486 0.4322 ( 979 PWs) bands (ev): -36.1360 -36.1360 -15.4846 -15.4846 -13.8577 -13.8577 -13.5995 -13.5995 6.6080 6.6080 7.4210 7.4210 11.5594 11.5594 14.6083 14.6083 15.1482 15.1482 17.8868 17.8868 19.7099 19.7099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.2486 0.5663 ( 984 PWs) bands (ev): -36.1259 -36.1259 -15.5114 -15.5114 -13.8678 -13.8678 -13.6819 -13.6819 7.2185 7.2185 7.3198 7.3198 11.0428 11.0428 14.7856 14.7856 16.0197 16.0197 18.0806 18.0806 18.9487 18.9490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.2486 0.7004 ( 988 PWs) bands (ev): -36.1235 -36.1235 -15.5170 -15.5170 -13.8624 -13.8624 -13.7105 -13.7105 7.2359 7.2359 7.4496 7.4496 10.9138 10.9138 14.7861 14.7861 16.3480 16.3480 18.2566 18.2566 18.6413 18.6414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.2486 0.8345 ( 982 PWs) bands (ev): -36.1296 -36.1296 -15.5021 -15.5021 -13.8685 -13.8685 -13.6465 -13.6465 6.9971 6.9971 7.3372 7.3372 11.2357 11.2357 14.7386 14.7386 15.6405 15.6405 18.0283 18.0283 19.2179 19.2179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.2486-0.3725 ( 979 PWs) bands (ev): -36.1421 -36.1421 -15.4661 -15.4661 -13.8386 -13.8386 -13.5663 -13.5663 6.2750 6.2750 7.5068 7.5068 11.8565 11.8565 14.4918 14.4918 14.7778 14.7778 17.5825 17.5825 19.7240 19.7240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.2486-0.2384 ( 978 PWs) bands (ev): -36.1562 -36.1562 -15.4159 -15.4159 -13.7679 -13.7679 -13.5240 -13.5240 5.5964 5.5964 7.7241 7.7241 12.5250 12.5250 14.0652 14.0652 14.3648 14.3648 16.5309 16.5309 19.2718 19.2718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.2486-0.1043 ( 974 PWs) bands (ev): -36.1664 -36.1664 -15.3727 -15.3727 -13.6824 -13.6824 -13.5350 -13.5350 5.1602 5.1602 7.9034 7.9034 13.1354 13.1354 13.6045 13.6045 14.2231 14.2231 15.6162 15.6162 18.8402 18.8402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2486 0.0298 ( 957 PWs) bands (ev): -36.1686 -36.1686 -15.3613 -15.3613 -13.6483 -13.6483 -13.5521 -13.5521 5.0603 5.0603 7.9504 7.9504 13.4122 13.4122 13.5087 13.5087 14.0233 14.0233 15.4072 15.4072 18.7408 18.7408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2486 0.1639 ( 975 PWs) bands (ev): -36.1626 -36.1626 -15.3893 -15.3893 -13.7198 -13.7198 -13.5243 -13.5243 5.3163 5.3163 7.8349 7.8349 12.8676 12.8676 13.7726 13.7726 14.3202 14.3202 15.9575 15.9575 18.9974 18.9974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.3605 0.3725 ( 978 PWs) bands (ev): -36.1335 -36.1335 -15.4923 -15.4923 -13.8760 -13.8760 -13.5842 -13.5842 6.4181 6.4181 7.5886 7.5886 11.7474 11.7474 14.1354 14.1354 15.3777 15.3777 17.7891 17.7891 19.3083 19.3083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.3605 0.5067 ( 982 PWs) bands (ev): -36.1276 -36.1276 -15.5087 -15.5087 -13.8843 -13.8843 -13.6409 -13.6409 6.8139 6.8139 7.5897 7.5897 11.2408 11.2408 14.5883 14.5883 15.9210 15.9210 17.8064 17.8064 18.6425 18.6425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.3605 0.6408 ( 988 PWs) bands (ev): -36.1247 -36.1247 -15.5142 -15.5142 -13.8666 -13.8666 -13.6940 -13.6940 7.2031 7.2031 7.4040 7.4040 10.9842 10.9842 14.7848 14.7848 16.1720 16.1720 18.1590 18.1590 18.5994 18.5994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.3605 0.7749 ( 980 PWs) bands (ev): -36.1258 -36.1258 -15.5122 -15.5122 -13.8767 -13.8767 -13.6696 -13.6696 6.9992 6.9992 7.5265 7.5265 11.0863 11.0863 14.7179 14.7179 16.0751 16.0751 18.0236 18.0236 18.3856 18.3856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.3605 0.9090 ( 983 PWs) bands (ev): -36.1307 -36.1307 -15.5012 -15.5012 -13.8848 -13.8848 -13.6058 -13.6058 6.5855 6.5855 7.6126 7.6126 11.5029 11.5029 14.3485 14.3485 15.6283 15.6283 17.8116 17.8116 18.9888 18.9888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.3605-0.2980 ( 983 PWs) bands (ev): -36.1374 -36.1374 -15.4778 -15.4778 -13.8545 -13.8545 -13.5691 -13.5691 6.2393 6.2393 7.5167 7.5167 12.0703 12.0703 13.8864 13.8864 15.1196 15.1196 17.4728 17.4728 19.6795 19.6795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.3605-0.1639 ( 983 PWs) bands (ev): -36.1434 -36.1434 -15.4482 -15.4482 -13.7983 -13.7983 -13.5759 -13.5759 6.0189 6.0189 7.3383 7.3383 12.6273 12.6273 13.5980 13.5980 14.7871 14.7871 16.5058 16.5058 20.0061 20.0061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.3605-0.0298 ( 970 PWs) bands (ev): -36.1462 -36.1462 -15.4300 -15.4300 -13.7539 -13.7539 -13.5997 -13.5997 5.9295 5.9295 7.2265 7.2265 12.8713 12.8713 13.9105 13.9105 14.2342 14.2342 15.9523 15.9523 20.2102 20.2102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.3605 0.1043 ( 977 PWs) bands (ev): -36.1451 -36.1451 -15.4375 -15.4375 -13.7738 -13.7738 -13.5877 -13.5877 5.9636 5.9636 7.2724 7.2724 12.7962 12.7962 13.6373 13.6373 14.5895 14.5895 16.1646 16.1646 20.1258 20.1258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.3605 0.2384 ( 982 PWs) bands (ev): -36.1403 -36.1403 -15.4645 -15.4645 -13.8310 -13.8310 -13.5673 -13.5673 6.1247 6.1247 7.4388 7.4388 12.3287 12.3287 13.7208 13.7208 14.9653 14.9653 17.0545 17.0545 19.8374 19.8374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.4723 0.4471 ( 981 PWs) bands (ev): -36.1298 -36.1298 -15.5064 -15.5064 -13.8908 -13.8908 -13.5980 -13.5980 6.4041 6.4041 7.8640 7.8640 11.3997 11.3997 14.1210 14.1210 16.2622 16.2622 17.2116 17.2116 18.8580 18.8580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.4723 0.5812 ( 980 PWs) bands (ev): -36.1308 -36.1308 -15.5019 -15.5019 -13.8732 -13.8732 -13.6250 -13.6250 6.7952 6.7952 7.5005 7.5005 11.0427 11.0427 14.7967 14.7967 15.9951 15.9951 17.5513 17.5513 18.9282 18.9282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.4723 0.7153 ( 981 PWs) bands (ev): -36.1310 -36.1310 -15.5009 -15.5009 -13.8680 -13.8680 -13.6320 -13.6320 6.9540 6.9540 7.3399 7.3399 10.9868 10.9868 14.9958 14.9958 15.7818 15.7818 17.7229 17.7229 19.1568 19.1569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.4723 0.8494 ( 985 PWs) bands (ev): -36.1303 -36.1303 -15.5049 -15.5049 -13.8862 -13.8862 -13.6060 -13.6060 6.5138 6.5138 7.7737 7.7737 11.2548 11.2548 14.3492 14.3492 16.3167 16.3167 17.1786 17.1786 18.8126 18.8126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.4723 0.9835 ( 981 PWs) bands (ev): -36.1288 -36.1288 -15.5075 -15.5075 -13.8919 -13.8919 -13.5916 -13.5916 6.2616 6.2616 7.9170 7.9170 11.7180 11.7180 13.6865 13.6865 16.0308 16.0308 17.4244 17.4244 19.0625 19.0625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.4723-0.2235 ( 984 PWs) bands (ev): -36.1274 -36.1274 -15.5027 -15.5027 -13.8743 -13.8743 -13.6086 -13.6086 6.2590 6.2590 7.6633 7.6633 12.0321 12.0321 13.3834 13.3834 15.9504 15.9504 17.1380 17.1380 19.6108 19.6108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.4723-0.0894 ( 981 PWs) bands (ev): -36.1264 -36.1264 -15.4942 -15.4942 -13.8499 -13.8499 -13.6383 -13.6383 6.5089 6.5089 7.1598 7.1598 11.9418 11.9418 13.9196 13.9196 15.3903 15.3903 16.8542 16.8542 20.4204 20.4204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.4723 0.0447 ( 978 PWs) bands (ev): -36.1262 -36.1262 -15.4925 -15.4925 -13.8449 -13.8449 -13.6446 -13.6446 6.6386 6.6386 6.9855 6.9855 11.9052 11.9052 14.2066 14.2066 15.0660 15.0660 16.8606 16.8606 20.7308 20.7308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.4723 0.1788 ( 984 PWs) bands (ev): -36.1270 -36.1270 -15.4998 -15.4998 -13.8657 -13.8657 -13.6188 -13.6188 6.3155 6.3155 7.5101 7.5101 12.0303 12.0303 13.4759 13.4759 15.8750 15.8750 16.9689 16.9689 19.8536 19.8536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.4723 0.3129 ( 983 PWs) bands (ev): -36.1283 -36.1283 -15.5068 -15.5068 -13.8882 -13.8882 -13.5941 -13.5941 6.2319 6.2319 7.8743 7.8743 11.8634 11.8634 13.5118 13.5118 15.9777 15.9777 17.4223 17.4223 19.2139 19.2139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.4222-0.1490 ( 977 PWs) bands (ev): -36.1406 -36.1406 -15.4733 -15.4733 -13.8419 -13.8419 -13.5731 -13.5731 6.2347 6.2347 7.7092 7.7092 11.4159 11.4159 14.2606 14.2606 15.9169 15.9169 16.5874 16.5874 19.6151 19.6151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.4222-0.0149 ( 981 PWs) bands (ev): -36.1443 -36.1443 -15.4627 -15.4627 -13.8244 -13.8244 -13.5708 -13.5708 6.3859 6.3859 7.4068 7.4068 11.2877 11.2877 14.9782 14.9782 15.1608 15.1608 16.9222 16.9222 20.0285 20.0285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.4222 0.1192 ( 977 PWs) bands (ev): -36.1419 -36.1419 -15.4696 -15.4696 -13.8362 -13.8362 -13.5717 -13.5717 6.2759 6.2759 7.6172 7.6172 11.3688 11.3688 14.4233 14.4233 15.7532 15.7532 16.6842 16.6842 19.7274 19.7274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.4222 0.2533 ( 978 PWs) bands (ev): -36.1345 -36.1345 -15.4898 -15.4898 -13.8634 -13.8634 -13.5860 -13.5860 6.1339 6.1339 8.0095 8.0095 11.6442 11.6442 13.6879 13.6879 16.0885 16.0885 16.6592 16.6592 19.2740 19.2740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.4222 0.3875 ( 981 PWs) bands (ev): -36.1249 -36.1249 -15.5115 -15.5115 -13.8836 -13.8836 -13.6235 -13.6235 6.1652 6.1652 8.1346 8.1346 11.7592 11.7592 13.3249 13.3249 16.2779 16.2779 16.8201 16.8201 19.1123 19.1123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.4222-0.8196 ( 983 PWs) bands (ev): -36.1169 -36.1169 -15.5254 -15.5254 -13.8911 -13.8911 -13.6690 -13.6690 6.3741 6.3741 7.8982 7.8982 11.3783 11.3783 13.8385 13.8385 16.2986 16.2986 17.1370 17.1370 18.9878 18.9878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.4222-0.6855 ( 979 PWs) bands (ev): -36.1132 -36.1132 -15.5301 -15.5301 -13.8917 -13.8917 -13.6929 -13.6929 6.5801 6.5801 7.6349 7.6349 11.1438 11.1438 14.4471 14.4471 15.7510 15.7510 17.5974 17.5974 19.7493 19.7493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.4222-0.5514 ( 984 PWs) bands (ev): -36.1156 -36.1156 -15.5272 -15.5272 -13.8915 -13.8915 -13.6771 -13.6771 6.4331 6.4331 7.8219 7.8219 11.2972 11.2972 14.0052 14.0052 16.1496 16.1496 17.3209 17.3209 19.0311 19.0311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.4222-0.4173 ( 980 PWs) bands (ev): -36.1229 -36.1229 -15.5155 -15.5155 -13.8863 -13.8863 -13.6339 -13.6339 6.1985 6.1985 8.1083 8.1083 11.6971 11.6971 13.3784 13.3784 16.4259 16.4259 16.7476 16.7476 19.0871 19.0871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.4222-0.2831 ( 978 PWs) bands (ev): -36.1324 -36.1324 -15.4949 -15.4949 -13.8690 -13.8690 -13.5925 -13.5925 6.1238 6.1238 8.0701 8.0701 11.7105 11.7105 13.5428 13.5428 16.0693 16.0693 16.7587 16.7587 19.2092 19.2092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.3104-0.0745 ( 980 PWs) bands (ev): -36.1610 -36.1610 -15.4063 -15.4063 -13.7483 -13.7483 -13.5257 -13.5257 5.5649 5.5649 7.8762 7.8762 11.9371 11.9371 14.2989 14.2989 14.7332 14.7332 16.2018 16.2018 19.0434 19.0434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.3104 0.0596 ( 981 PWs) bands (ev): -36.1616 -36.1616 -15.4047 -15.4047 -13.7462 -13.7462 -13.5238 -13.5238 5.5553 5.5553 7.8656 7.8656 11.9358 11.9358 14.3468 14.3468 14.7000 14.7000 16.2025 16.2025 19.0075 19.0075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.3104 0.1937 ( 978 PWs) bands (ev): -36.1523 -36.1523 -15.4310 -15.4310 -13.7790 -13.7790 -13.5542 -13.5542 5.7109 5.7109 8.0152 8.0152 11.9760 11.9760 13.8287 13.8287 14.8922 14.8922 16.3898 16.3898 19.4323 19.4323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.3104 0.3278 ( 977 PWs) bands (ev): -36.1367 -36.1367 -15.4734 -15.4734 -13.8287 -13.8287 -13.6098 -13.6098 5.9915 5.9915 8.1534 8.1534 11.8831 11.8831 13.4760 13.4760 15.1120 15.1120 16.7909 16.7909 19.4486 19.4486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.3104 0.4620 ( 979 PWs) bands (ev): -36.1208 -36.1208 -15.5143 -15.5143 -13.8733 -13.8733 -13.6723 -13.6723 6.3391 6.3391 8.1201 8.1201 11.3141 11.3141 13.8525 13.8525 15.7116 15.7116 16.8531 16.8531 19.3866 19.3866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.3104-0.7451 ( 977 PWs) bands (ev): -36.1106 -36.1106 -15.5390 -15.5390 -13.8984 -13.8984 -13.7157 -13.7157 6.6419 6.6419 7.9722 7.9722 10.8568 10.8568 14.0834 14.0834 16.3351 16.3351 17.8914 17.8914 18.5860 18.5860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.3104-0.6110 ( 977 PWs) bands (ev): -36.1101 -36.1101 -15.5403 -15.5403 -13.8997 -13.8997 -13.7182 -13.7182 6.6629 6.6629 7.9592 7.9592 10.8306 10.8306 14.0838 14.0838 16.4152 16.4152 17.9724 17.9724 18.5577 18.5577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.3104-0.4769 ( 981 PWs) bands (ev): -36.1194 -36.1194 -15.5180 -15.5180 -13.8772 -13.8772 -13.6786 -13.6786 6.3782 6.3782 8.1058 8.1058 11.2477 11.2477 13.9031 13.9031 15.7734 15.7734 16.9170 16.9170 19.3255 19.3255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.3104-0.3427 ( 974 PWs) bands (ev): -36.1348 -36.1348 -15.4784 -15.4784 -13.8342 -13.8342 -13.6169 -13.6169 6.0281 6.0281 8.1594 8.1594 11.8372 11.8372 13.4880 13.4880 15.1656 15.1656 16.7991 16.7991 19.4476 19.4476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.3104-0.2086 ( 977 PWs) bands (ev): -36.1508 -36.1508 -15.4352 -15.4352 -13.7841 -13.7841 -13.5593 -13.5593 5.7369 5.7369 8.0352 8.0352 11.9825 11.9825 13.7655 13.7655 14.9016 14.9016 16.4425 16.4425 19.4662 19.4662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.1986 0.0000 ( 980 PWs) bands (ev): -36.1813 -36.1813 -15.3375 -15.3375 -13.6454 -13.6454 -13.4837 -13.4837 4.7713 4.7713 8.4743 8.4743 12.7608 12.7608 13.8342 13.8342 14.0494 14.0494 15.8795 15.8795 17.4504 17.4504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.1986 0.1341 ( 978 PWs) bands (ev): -36.1746 -36.1746 -15.3577 -15.3577 -13.6721 -13.6721 -13.5050 -13.5050 4.9560 4.9560 8.4386 8.4386 12.6596 12.6596 13.7609 13.7609 14.0604 14.0604 15.9077 15.9077 18.0440 18.0440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.1986 0.2682 ( 975 PWs) bands (ev): -36.1573 -36.1573 -15.4100 -15.4100 -13.7405 -13.7405 -13.5602 -13.5602 5.4549 5.4549 8.2877 8.2877 12.3852 12.3852 13.7766 13.7766 13.9517 13.9517 16.4344 16.4344 19.3090 19.3090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.1986 0.4024 ( 978 PWs) bands (ev): -36.1358 -36.1358 -15.4730 -15.4730 -13.8215 -13.8215 -13.6287 -13.6287 6.1231 6.1231 8.0274 8.0274 11.6394 11.6394 13.9553 13.9553 14.7459 14.7459 16.8386 16.8386 20.0059 20.0059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.1986 0.5365 ( 977 PWs) bands (ev): -36.1184 -36.1184 -15.5226 -15.5226 -13.8833 -13.8833 -13.6856 -13.6856 6.7446 6.7446 7.7902 7.7902 10.9154 10.9154 14.0869 14.0869 16.0564 16.0564 17.1352 17.1352 19.6844 19.6844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.1986-0.6706 ( 980 PWs) bands (ev): -36.1118 -36.1118 -15.5412 -15.5412 -13.9059 -13.9059 -13.7078 -13.7078 7.0166 7.0166 7.6978 7.6978 10.6328 10.6328 13.9545 13.9545 17.1786 17.1786 17.7095 17.7095 18.6451 18.6451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.0868 0.0745 ( 981 PWs) bands (ev): -36.1920 -36.1920 -15.3011 -15.3011 -13.5919 -13.5919 -13.4546 -13.4546 4.3313 4.3313 9.0195 9.0195 12.9801 12.9801 13.5798 13.5798 14.0512 14.0512 15.6166 15.6166 16.5909 16.5909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9060 0.9060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0868 0.2086 ( 978 PWs) bands (ev): -36.1774 -36.1774 -15.3496 -15.3496 -13.6662 -13.6662 -13.4863 -13.4863 4.7848 4.7848 8.6826 8.6826 13.0413 13.0413 13.1814 13.1814 14.3158 14.3158 15.6841 15.6841 17.7909 17.7909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0973 0.0973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0868 0.3427 ( 978 PWs) bands (ev): -36.1546 -36.1546 -15.4230 -15.4230 -13.7676 -13.7676 -13.5486 -13.5486 5.5645 5.5645 8.1690 8.1690 12.2319 12.2319 13.5541 13.5541 14.7247 14.7247 16.3725 16.3725 19.2470 19.2470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.0868 0.4769 ( 978 PWs) bands (ev): -36.1322 -36.1322 -15.4917 -15.4917 -13.8582 -13.8582 -13.6161 -13.6161 6.4728 6.4728 7.7081 7.7081 11.1867 11.1867 14.2412 14.2412 15.7247 15.7247 16.7717 16.7717 19.6559 19.6559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.0868 0.6110 ( 979 PWs) bands (ev): -36.1188 -36.1188 -15.5311 -15.5311 -13.9099 -13.9099 -13.6579 -13.6579 7.1687 7.1687 7.4414 7.4414 10.5115 10.5115 14.5713 14.5713 16.5232 16.5232 17.5500 17.5500 18.8912 18.8912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.0868-0.5961 ( 980 PWs) bands (ev): -36.1197 -36.1197 -15.5287 -15.5287 -13.9067 -13.9067 -13.6553 -13.6553 7.1170 7.1170 7.4603 7.4603 10.5567 10.5567 14.5613 14.5613 16.4656 16.4656 17.4329 17.4329 19.0028 19.0028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.0868-0.4620 ( 980 PWs) bands (ev): -36.1344 -36.1344 -15.4852 -15.4852 -13.8496 -13.8496 -13.6094 -13.6094 6.3744 6.3744 7.7512 7.7512 11.2911 11.2911 14.1708 14.1708 15.6039 15.6039 16.7366 16.7366 19.6883 19.6883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0868-0.3278 ( 978 PWs) bands (ev): -36.1572 -36.1572 -15.4146 -15.4146 -13.7562 -13.7562 -13.5408 -13.5408 5.4670 5.4670 8.2272 8.2272 12.3533 12.3533 13.4829 13.4829 14.6433 14.6433 16.3004 16.3004 19.1037 19.1037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.0868-0.1937 ( 977 PWs) bands (ev): -36.1795 -36.1795 -15.3425 -15.3425 -13.6558 -13.6558 -13.4810 -13.4810 4.7156 4.7156 8.7329 8.7329 13.0178 13.0178 13.2432 13.2432 14.3032 14.3032 15.6302 15.6302 17.6297 17.6297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3767 0.3767 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0868-0.0596 ( 982 PWs) bands (ev): -36.1928 -36.1928 -15.2983 -15.2983 -13.5873 -13.5873 -13.4532 -13.4532 4.3064 4.3064 9.0382 9.0382 12.9909 12.9909 13.6054 13.6054 14.0099 14.0099 15.6408 15.6408 16.5101 16.5101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8138 0.8138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0375 0.2235 ( 986 PWs) bands (ev): -36.1610 -36.1610 -15.4149 -15.4149 -13.7769 -13.7769 -13.4726 -13.4726 5.2149 5.2149 8.3190 8.3190 12.5405 12.5405 13.5952 13.5952 15.6057 15.6057 15.7822 15.7822 17.8435 17.8435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0375 0.3576 ( 987 PWs) bands (ev): -36.1461 -36.1461 -15.4661 -15.4661 -13.8425 -13.8425 -13.5124 -13.5124 5.6395 5.6395 8.2439 8.2439 12.2072 12.2072 13.5257 13.5257 15.9542 15.9542 16.4975 16.4975 18.4925 18.4925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0375 0.4918 ( 985 PWs) bands (ev): -36.1322 -36.1322 -15.5016 -15.5016 -13.8853 -13.8853 -13.5826 -13.5826 6.2530 6.2530 7.9566 7.9566 11.5326 11.5326 13.9674 13.9674 16.3517 16.3517 17.0016 17.0016 19.0108 19.0108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0375 0.6259 ( 985 PWs) bands (ev): -36.1246 -36.1246 -15.5158 -15.5158 -13.9019 -13.9019 -13.6338 -13.6338 6.9093 6.9093 7.4918 7.4918 11.1006 11.1006 14.6696 14.6696 15.8140 15.8140 17.6042 17.6042 18.8750 18.8750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0375 0.7600 ( 984 PWs) bands (ev): -36.1262 -36.1262 -15.5132 -15.5132 -13.8989 -13.8989 -13.6223 -13.6223 6.7054 6.7054 7.6544 7.6544 11.1924 11.1924 14.4504 14.4504 16.0064 16.0064 17.5320 17.5320 18.7432 18.7432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0375-0.4471 ( 984 PWs) bands (ev): -36.1364 -36.1364 -15.4922 -15.4922 -13.8741 -13.8741 -13.5585 -13.5585 6.0332 6.0332 8.0766 8.0766 11.7570 11.7570 13.7665 13.7665 16.3660 16.3660 16.7406 16.7406 19.1817 19.1817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0375-0.3129 ( 986 PWs) bands (ev): -36.1512 -36.1512 -15.4499 -15.4499 -13.8225 -13.8225 -13.4941 -13.4941 5.4738 5.4738 8.2907 8.2907 12.3740 12.3740 13.5058 13.5058 15.7847 15.7847 16.2933 16.2933 18.1600 18.1600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0375-0.1788 ( 980 PWs) bands (ev): -36.1650 -36.1650 -15.3982 -15.3982 -13.7530 -13.7530 -13.4699 -13.4699 5.1221 5.1221 8.3090 8.3090 12.5809 12.5809 13.6405 13.6405 15.3488 15.3488 15.7618 15.7618 17.8498 17.8498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0375-0.0447 ( 972 PWs) bands (ev): -36.1726 -36.1726 -15.3650 -15.3650 -13.6976 -13.6976 -13.4801 -13.4801 4.9769 4.9769 8.2569 8.2569 12.6678 12.6678 13.7227 13.7227 14.6606 14.6606 15.8988 15.8988 18.1151 18.1151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0375 0.0894 ( 972 PWs) bands (ev): -36.1710 -36.1710 -15.3723 -15.3723 -13.7110 -13.7110 -13.4758 -13.4758 5.0048 5.0048 8.2714 8.2714 12.6455 12.6455 13.6990 13.6990 14.8267 14.8267 15.8623 15.8623 18.0344 18.0344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1493 0.2980 ( 978 PWs) bands (ev): -36.1480 -36.1480 -15.4554 -15.4554 -13.8298 -13.8298 -13.5104 -13.5104 5.6717 5.6717 7.9985 7.9985 12.3120 12.3120 13.6960 13.6960 15.4342 15.4342 16.8240 16.8240 18.5335 18.5335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1493 0.4322 ( 978 PWs) bands (ev): -36.1365 -36.1365 -15.4911 -15.4911 -13.8734 -13.8734 -13.5647 -13.5647 6.1511 6.1511 7.9291 7.9291 11.7307 11.7307 14.0377 14.0377 15.9103 15.9103 17.3895 17.3895 19.0844 19.0844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1493 0.5663 ( 982 PWs) bands (ev): -36.1282 -36.1282 -15.5081 -15.5081 -13.8838 -13.8838 -13.6362 -13.6362 6.7373 6.7373 7.6587 7.6587 11.2592 11.2592 14.5186 14.5186 16.0412 16.0412 17.8009 17.8009 18.4922 18.4922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1493 0.7004 ( 986 PWs) bands (ev): -36.1262 -36.1262 -15.5112 -15.5112 -13.8818 -13.8818 -13.6593 -13.6593 7.0107 7.0107 7.4656 7.4656 11.1407 11.1407 14.7490 14.7490 15.8655 15.8655 17.8241 17.8241 18.8336 18.8336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1493 0.8345 ( 978 PWs) bands (ev): -36.1312 -36.1312 -15.5027 -15.5027 -13.8827 -13.8827 -13.6060 -13.6060 6.4743 6.4743 7.8028 7.8028 11.4369 11.4369 14.2895 14.2895 16.0978 16.0978 17.5984 17.5984 18.6559 18.6559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1493-0.3725 ( 982 PWs) bands (ev): -36.1415 -36.1415 -15.4774 -15.4774 -13.8580 -13.8580 -13.5356 -13.5356 5.9171 5.9171 7.9836 7.9836 11.9915 11.9915 13.8755 13.8755 15.6723 15.6723 17.2012 17.2012 18.9258 18.9258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1493-0.2384 ( 977 PWs) bands (ev): -36.1531 -36.1531 -15.4356 -15.4356 -13.8017 -13.8017 -13.5016 -13.5016 5.5189 5.5189 7.9771 7.9771 12.5531 12.5531 13.5485 13.5485 15.3051 15.3051 16.4452 16.4452 18.4418 18.4418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1493-0.1043 ( 975 PWs) bands (ev): -36.1615 -36.1615 -15.3963 -15.3963 -13.7353 -13.7353 -13.5137 -13.5137 5.3151 5.3151 7.8877 7.8877 12.9488 12.9488 13.4166 13.4166 14.7806 14.7806 15.9041 15.9041 18.7757 18.7757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9898 0.9898 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1493 0.0298 ( 976 PWs) bands (ev): -36.1635 -36.1635 -15.3856 -15.3856 -13.7125 -13.7125 -13.5249 -13.5249 5.2748 5.2748 7.8569 7.8569 12.9397 12.9397 13.6720 13.6720 14.3681 14.3681 15.8614 15.8614 18.9366 18.9366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9947 0.9947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1493 0.1639 ( 977 PWs) bands (ev): -36.1584 -36.1584 -15.4116 -15.4116 -13.7637 -13.7637 -13.5042 -13.5042 5.3831 5.3831 7.9279 7.9279 12.8275 12.8275 13.3929 13.3929 15.0904 15.0904 16.0480 16.0480 18.5821 18.5821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2612 0.3725 ( 978 PWs) bands (ev): -36.1335 -36.1335 -15.4923 -15.4923 -13.8760 -13.8760 -13.5842 -13.5842 6.4181 6.4181 7.5886 7.5886 11.7474 11.7474 14.1354 14.1354 15.3777 15.3777 17.7891 17.7891 19.3083 19.3083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2612 0.5067 ( 982 PWs) bands (ev): -36.1276 -36.1276 -15.5087 -15.5087 -13.8843 -13.8843 -13.6409 -13.6409 6.8139 6.8139 7.5897 7.5897 11.2408 11.2408 14.5883 14.5883 15.9210 15.9210 17.8064 17.8064 18.6425 18.6425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2612 0.6408 ( 988 PWs) bands (ev): -36.1247 -36.1247 -15.5142 -15.5142 -13.8666 -13.8666 -13.6940 -13.6940 7.2031 7.2031 7.4040 7.4040 10.9842 10.9842 14.7848 14.7848 16.1720 16.1720 18.1590 18.1590 18.5994 18.5994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2612 0.7749 ( 980 PWs) bands (ev): -36.1258 -36.1258 -15.5122 -15.5122 -13.8767 -13.8767 -13.6696 -13.6696 6.9992 6.9992 7.5265 7.5265 11.0863 11.0863 14.7179 14.7179 16.0751 16.0751 18.0236 18.0236 18.3856 18.3856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2612 0.9090 ( 983 PWs) bands (ev): -36.1307 -36.1307 -15.5012 -15.5012 -13.8848 -13.8848 -13.6058 -13.6058 6.5855 6.5855 7.6126 7.6126 11.5029 11.5029 14.3485 14.3485 15.6283 15.6283 17.8116 17.8116 18.9888 18.9888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2612-0.2980 ( 983 PWs) bands (ev): -36.1374 -36.1374 -15.4778 -15.4778 -13.8545 -13.8545 -13.5691 -13.5691 6.2393 6.2393 7.5167 7.5167 12.0703 12.0703 13.8864 13.8864 15.1196 15.1196 17.4728 17.4728 19.6795 19.6795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2612-0.1639 ( 983 PWs) bands (ev): -36.1434 -36.1434 -15.4482 -15.4482 -13.7983 -13.7983 -13.5759 -13.5759 6.0189 6.0189 7.3383 7.3383 12.6273 12.6273 13.5980 13.5980 14.7871 14.7871 16.5058 16.5058 20.0061 20.0061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2612-0.0298 ( 970 PWs) bands (ev): -36.1462 -36.1462 -15.4300 -15.4300 -13.7539 -13.7539 -13.5997 -13.5997 5.9295 5.9295 7.2265 7.2265 12.8713 12.8713 13.9105 13.9105 14.2342 14.2342 15.9523 15.9523 20.2102 20.2102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2612 0.1043 ( 977 PWs) bands (ev): -36.1451 -36.1451 -15.4375 -15.4375 -13.7738 -13.7738 -13.5877 -13.5877 5.9636 5.9636 7.2724 7.2724 12.7962 12.7962 13.6373 13.6373 14.5895 14.5895 16.1646 16.1646 20.1258 20.1258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2612 0.2384 ( 982 PWs) bands (ev): -36.1403 -36.1403 -15.4645 -15.4645 -13.8310 -13.8310 -13.5673 -13.5673 6.1247 6.1247 7.4388 7.4388 12.3287 12.3287 13.7208 13.7208 14.9653 14.9653 17.0545 17.0545 19.8374 19.8374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3730 0.4471 ( 985 PWs) bands (ev): -36.1241 -36.1241 -15.5166 -15.5166 -13.9024 -13.9024 -13.6384 -13.6384 7.0158 7.0158 7.3992 7.3992 11.0697 11.0697 14.7675 14.7675 15.7242 15.7242 17.6089 17.6089 18.9822 18.9822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3730 0.5812 ( 990 PWs) bands (ev): -36.1235 -36.1235 -15.5213 -15.5213 -13.8911 -13.8911 -13.6686 -13.6686 7.0492 7.0492 7.6185 7.6185 10.6222 10.6222 15.2951 15.2951 16.2150 16.2150 17.9839 17.9839 18.1659 18.1659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3730 0.7153 ( 987 PWs) bands (ev): -36.1234 -36.1234 -15.5220 -15.5220 -13.8865 -13.8865 -13.6762 -13.6762 7.0558 7.0558 7.6533 7.6533 10.5454 10.5454 15.3486 15.3486 16.3328 16.3328 17.9909 17.9909 18.3846 18.3846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3730 0.8494 ( 988 PWs) bands (ev): -36.1239 -36.1239 -15.5186 -15.5186 -13.9008 -13.9008 -13.6477 -13.6477 7.0284 7.0284 7.4881 7.4881 10.8964 10.8964 14.9962 14.9962 15.8919 15.8919 17.5905 17.5905 18.6826 18.6826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3730 0.9835 ( 980 PWs) bands (ev): -36.1247 -36.1247 -15.5109 -15.5109 -13.8951 -13.8951 -13.6284 -13.6284 6.9835 6.9835 7.1962 7.1962 11.4143 11.4143 14.3568 14.3568 15.4101 15.4101 17.8125 17.8125 19.6015 19.6016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3730-0.2235 ( 978 PWs) bands (ev): -36.1257 -36.1257 -15.4988 -15.4988 -13.8631 -13.8631 -13.6363 -13.6363 6.8627 6.8627 6.9336 6.9336 11.7705 11.7705 14.2343 14.2343 15.0215 15.0215 17.4204 17.4204 20.4267 20.4267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3730-0.0894 ( 978 PWs) bands (ev): -36.1265 -36.1265 -15.4875 -15.4875 -13.8302 -13.8302 -13.6548 -13.6548 6.6748 6.6748 6.8234 6.8234 11.9641 11.9641 14.5592 14.5592 14.7841 14.7841 16.4519 16.4519 21.2867 21.2867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3730 0.0447 ( 977 PWs) bands (ev): -36.1266 -36.1266 -15.4854 -15.4854 -13.8243 -13.8243 -13.6586 -13.6586 6.6441 6.6441 6.8041 6.8041 11.9984 11.9984 14.6547 14.6547 14.7620 14.7620 16.2303 16.2303 21.4743 21.4743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3730 0.1788 ( 977 PWs) bands (ev): -36.1260 -36.1260 -15.4945 -15.4945 -13.8506 -13.8506 -13.6426 -13.6426 6.7895 6.7895 6.8893 6.8893 11.8476 11.8476 14.3175 14.3175 14.9214 14.9214 17.0920 17.0920 20.7721 20.7721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3730 0.3129 ( 980 PWs) bands (ev): -36.1250 -36.1250 -15.5072 -15.5072 -13.8865 -13.8865 -13.6284 -13.6284 6.9593 6.9593 7.0930 7.0930 11.5589 11.5589 14.2419 14.2419 15.2680 15.2680 17.8250 17.8250 19.9094 19.9098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4848 0.5216 ( 983 PWs) bands (ev): -36.1241 -36.1241 -15.5219 -15.5219 -13.9040 -13.9040 -13.6345 -13.6345 6.9799 6.9799 7.5634 7.5634 10.5264 10.5264 15.1507 15.1507 16.3675 16.3675 17.3869 17.3869 18.5842 18.5842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4848 0.6557 ( 979 PWs) bands (ev): -36.1259 -36.1259 -15.5216 -15.5216 -13.8989 -13.8989 -13.6293 -13.6293 6.9720 6.9720 7.6090 7.6090 10.2611 10.2611 15.8859 15.8859 16.1604 16.1604 17.5238 17.5238 19.3153 19.3153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4848 0.7898 ( 984 PWs) bands (ev): -36.1248 -36.1248 -15.5218 -15.5218 -13.9026 -13.9026 -13.6324 -13.6324 6.9803 6.9803 7.5773 7.5773 10.4329 10.4329 15.3522 15.3522 16.3996 16.3996 17.3683 17.3683 18.6397 18.6397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4848 0.9239 ( 983 PWs) bands (ev): -36.1210 -36.1210 -15.5234 -15.5234 -13.9055 -13.9055 -13.6481 -13.6481 6.9123 6.9123 7.5560 7.5560 10.9301 10.9301 14.4154 14.4154 16.0829 16.0829 17.7008 17.7008 18.6692 18.6692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4848 1.0580 ( 980 PWs) bands (ev): -36.1161 -36.1161 -15.5272 -15.5272 -13.8965 -13.8965 -13.6758 -13.6758 6.6463 6.6463 7.6735 7.6735 11.2245 11.2245 14.0787 14.0787 15.9155 15.9155 17.7478 17.7478 19.0446 19.0446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4848-0.1490 ( 983 PWs) bands (ev): -36.1121 -36.1121 -15.5308 -15.5308 -13.8875 -13.8875 -13.6965 -13.6965 6.3787 6.3787 7.7330 7.7330 11.1494 11.1494 14.5811 14.5811 15.9683 15.9683 17.1032 17.1032 19.6133 19.6133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4848-0.0149 ( 985 PWs) bands (ev): -36.1104 -36.1104 -15.5322 -15.5322 -13.8868 -13.8868 -13.7014 -13.7014 6.2608 6.2608 7.7151 7.7151 11.1102 11.1102 15.2742 15.2742 15.5966 15.5966 16.7408 16.7408 20.6114 20.6114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4848 0.1192 ( 984 PWs) bands (ev): -36.1115 -36.1115 -15.5313 -15.5313 -13.8869 -13.8869 -13.6987 -13.6987 6.3367 6.3367 7.7305 7.7305 11.1333 11.1333 14.7354 14.7354 15.9455 15.9455 16.9596 16.9596 19.8130 19.8130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4848 0.2533 ( 981 PWs) bands (ev): -36.1151 -36.1151 -15.5281 -15.5281 -13.8938 -13.8938 -13.6817 -13.6817 6.5794 6.5794 7.6980 7.6980 11.2211 11.2211 14.1436 14.1436 15.9204 15.9204 17.6453 17.6453 19.1339 19.1339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4848 0.3875 ( 983 PWs) bands (ev): -36.1200 -36.1200 -15.5241 -15.5241 -13.9044 -13.9044 -13.6537 -13.6537 6.8662 6.8662 7.5744 7.5744 11.0376 11.0376 14.2519 14.2519 16.0178 16.0178 17.7754 17.7754 18.7442 18.7442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4097-0.0745 ( 975 PWs) bands (ev): -36.1336 -36.1336 -15.4990 -15.4990 -13.8753 -13.8753 -13.5890 -13.5890 6.9438 6.9438 7.2050 7.2050 10.5865 10.5865 15.3579 15.3579 16.1313 16.1313 16.6844 16.6844 20.1621 20.1621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4097 0.0596 ( 974 PWs) bands (ev): -36.1340 -36.1340 -15.4985 -15.4985 -13.8750 -13.8750 -13.5867 -13.5867 6.9628 6.9628 7.1743 7.1743 10.5724 10.5724 15.4270 15.4270 16.0737 16.0737 16.7260 16.7260 20.2624 20.2624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4097 0.1937 ( 973 PWs) bands (ev): -36.1282 -36.1282 -15.5060 -15.5060 -13.8791 -13.8791 -13.6233 -13.6233 6.7942 6.7942 7.5063 7.5063 10.8201 10.8201 14.6187 14.6187 16.1462 16.1462 16.7937 16.7937 19.5826 19.5826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4097 0.3278 ( 981 PWs) bands (ev): -36.1188 -36.1188 -15.5214 -15.5214 -13.8843 -13.8843 -13.6790 -13.6790 6.5738 6.5738 7.9203 7.9203 11.1025 11.1025 13.9779 13.9779 15.9154 15.9154 17.2260 17.2260 19.2126 19.2126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4097 0.4620 ( 980 PWs) bands (ev): -36.1090 -36.1090 -15.5404 -15.5404 -13.8950 -13.8950 -13.7213 -13.7213 6.3364 6.3364 8.2804 8.2804 10.8168 10.8168 14.4376 14.4376 16.2756 16.2756 17.0643 17.0643 18.6882 18.6882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4097-0.7451 ( 981 PWs) bands (ev): -36.1028 -36.1028 -15.5541 -15.5541 -13.9103 -13.9103 -13.7354 -13.7354 6.1881 6.1881 8.4401 8.4401 10.4746 10.4746 15.1620 15.1620 16.5589 16.5589 17.2190 17.2190 18.6838 18.6838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4097-0.6110 ( 984 PWs) bands (ev): -36.1025 -36.1025 -15.5549 -15.5549 -13.9114 -13.9114 -13.7359 -13.7359 6.1799 6.1799 8.4462 8.4462 10.4556 10.4556 15.2172 15.2172 16.5316 16.5316 17.2486 17.2486 18.8086 18.8086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4097-0.4769 ( 980 PWs) bands (ev): -36.1081 -36.1081 -15.5424 -15.5424 -13.8968 -13.8968 -13.7241 -13.7241 6.3140 6.3140 8.3091 8.3091 10.7678 10.7678 14.5266 14.5266 16.3569 16.3569 17.0331 17.0331 18.6290 18.6290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4097-0.3427 ( 980 PWs) bands (ev): -36.1176 -36.1176 -15.5235 -15.5235 -13.8850 -13.8850 -13.6849 -13.6849 6.5462 6.5462 7.9665 7.9665 11.1007 11.1007 13.9745 13.9745 15.9206 15.9206 17.2338 17.2338 19.1675 19.1675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4097-0.2086 ( 976 PWs) bands (ev): -36.1273 -36.1273 -15.5073 -15.5073 -13.8797 -13.8797 -13.6291 -13.6291 6.7732 6.7732 7.5497 7.5497 10.8614 10.8614 14.5160 14.5160 16.1016 16.1016 16.8626 16.8626 19.5331 19.5331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2979-0.0000 ( 982 PWs) bands (ev): -36.1483 -36.1483 -15.4517 -15.4517 -13.8138 -13.8138 -13.5486 -13.5486 6.2481 6.2481 7.4051 7.4051 11.1887 11.1887 15.0014 15.0014 15.3199 15.3199 16.3440 16.3440 20.1856 20.1856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2979 0.1341 ( 981 PWs) bands (ev): -36.1439 -36.1439 -15.4606 -15.4606 -13.8207 -13.8207 -13.5740 -13.5740 6.2867 6.2867 7.5345 7.5345 11.2370 11.2370 14.7461 14.7461 15.2185 15.2185 16.4793 16.4793 20.3055 20.3055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2979 0.2682 ( 975 PWs) bands (ev): -36.1323 -36.1323 -15.4851 -15.4851 -13.8395 -13.8395 -13.6356 -13.6356 6.3425 6.3425 7.8561 7.8561 11.3661 11.3661 14.1279 14.1279 15.1233 15.1233 16.8548 16.8548 20.0528 20.0528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2979 0.4024 ( 986 PWs) bands (ev): -36.1182 -36.1182 -15.5174 -15.5174 -13.8668 -13.8668 -13.6999 -13.6999 6.3523 6.3523 8.2066 8.2066 11.1339 11.1339 14.2251 14.2251 15.3741 15.3741 16.7150 16.7150 19.7322 19.7322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2979 0.5365 ( 978 PWs) bands (ev): -36.1066 -36.1066 -15.5451 -15.5451 -13.8943 -13.8943 -13.7408 -13.7408 6.3423 6.3423 8.4394 8.4394 10.6054 10.6054 14.6450 14.6450 16.1225 16.1225 17.1710 17.1710 18.6667 18.6667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2979-0.6706 ( 984 PWs) bands (ev): -36.1023 -36.1023 -15.5560 -15.5560 -13.9061 -13.9061 -13.7537 -13.7537 6.3390 6.3390 8.5144 8.5144 10.3703 10.3703 14.6209 14.6209 17.0324 17.0324 17.6285 17.6285 18.5992 18.5992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1861 0.0745 ( 980 PWs) bands (ev): -36.1610 -36.1610 -15.4063 -15.4063 -13.7483 -13.7483 -13.5257 -13.5257 5.5649 5.5649 7.8762 7.8762 11.9371 11.9371 14.2989 14.2989 14.7332 14.7332 16.2018 16.2018 19.0434 19.0434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1861 0.2086 ( 977 PWs) bands (ev): -36.1508 -36.1508 -15.4352 -15.4352 -13.7841 -13.7841 -13.5593 -13.5593 5.7369 5.7369 8.0352 8.0352 11.9825 11.9825 13.7655 13.7655 14.9016 14.9016 16.4425 16.4425 19.4662 19.4662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1861 0.3427 ( 974 PWs) bands (ev): -36.1348 -36.1348 -15.4784 -15.4784 -13.8342 -13.8342 -13.6169 -13.6169 6.0281 6.0281 8.1594 8.1594 11.8372 11.8372 13.4880 13.4880 15.1656 15.1656 16.7991 16.7991 19.4476 19.4476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1861 0.4769 ( 981 PWs) bands (ev): -36.1194 -36.1194 -15.5180 -15.5180 -13.8772 -13.8772 -13.6786 -13.6786 6.3782 6.3782 8.1058 8.1058 11.2477 11.2477 13.9031 13.9031 15.7734 15.7734 16.9170 16.9170 19.3255 19.3255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1861 0.6110 ( 977 PWs) bands (ev): -36.1101 -36.1101 -15.5403 -15.5403 -13.8997 -13.8997 -13.7182 -13.7182 6.6629 6.6629 7.9592 7.9592 10.8306 10.8306 14.0838 14.0838 16.4152 16.4152 17.9724 17.9724 18.5577 18.5577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1861-0.5961 ( 977 PWs) bands (ev): -36.1106 -36.1106 -15.5390 -15.5390 -13.8984 -13.8984 -13.7157 -13.7157 6.6419 6.6419 7.9722 7.9722 10.8568 10.8568 14.0834 14.0834 16.3351 16.3351 17.8914 17.8914 18.5860 18.5860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1861-0.4620 ( 979 PWs) bands (ev): -36.1208 -36.1208 -15.5143 -15.5143 -13.8733 -13.8733 -13.6723 -13.6723 6.3391 6.3391 8.1201 8.1201 11.3141 11.3141 13.8525 13.8525 15.7116 15.7116 16.8531 16.8531 19.3866 19.3866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1861-0.3278 ( 977 PWs) bands (ev): -36.1367 -36.1367 -15.4734 -15.4734 -13.8287 -13.8287 -13.6098 -13.6098 5.9915 5.9915 8.1534 8.1534 11.8831 11.8831 13.4760 13.4760 15.1120 15.1120 16.7909 16.7909 19.4486 19.4486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1861-0.1937 ( 978 PWs) bands (ev): -36.1523 -36.1523 -15.4310 -15.4310 -13.7790 -13.7790 -13.5542 -13.5542 5.7109 5.7109 8.0152 8.0152 11.9760 11.9760 13.8287 13.8287 14.8922 14.8922 16.3898 16.3898 19.4323 19.4323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1861-0.0596 ( 981 PWs) bands (ev): -36.1616 -36.1616 -15.4047 -15.4047 -13.7462 -13.7462 -13.5238 -13.5238 5.5553 5.5553 7.8656 7.8656 11.9358 11.9358 14.3468 14.3468 14.7000 14.7000 16.2025 16.2025 19.0075 19.0075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0743 0.1490 ( 982 PWs) bands (ev): -36.1660 -36.1660 -15.3921 -15.3921 -13.7370 -13.7370 -13.4914 -13.4914 5.1853 5.1853 8.2825 8.2825 12.4814 12.4814 13.6540 13.6540 14.8978 14.8978 15.9662 15.9662 18.3165 18.3165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0743 0.2831 ( 982 PWs) bands (ev): -36.1517 -36.1517 -15.4405 -15.4405 -13.8029 -13.8029 -13.5198 -13.5198 5.4926 5.4926 8.3275 8.3275 12.7237 12.7237 12.8887 12.8887 15.4273 15.4273 16.2606 16.2606 18.6993 18.6993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0743 0.4173 ( 980 PWs) bands (ev): -36.1348 -36.1348 -15.4889 -15.4889 -13.8616 -13.8616 -13.5806 -13.5806 5.9903 5.9903 8.1647 8.1647 11.9292 11.9292 13.3183 13.3183 15.9893 15.9893 16.6880 16.6880 19.1667 19.1667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0743 0.5514 ( 981 PWs) bands (ev): -36.1219 -36.1219 -15.5194 -15.5194 -13.8979 -13.8979 -13.6425 -13.6425 6.6211 6.6211 7.7614 7.7614 11.2183 11.2183 14.0239 14.0239 16.0139 16.0139 17.5522 17.5522 18.8478 18.8478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0743 0.6855 ( 981 PWs) bands (ev): -36.1178 -36.1178 -15.5278 -15.5278 -13.9081 -13.9081 -13.6647 -13.6647 7.0867 7.0867 7.3667 7.3667 10.9997 10.9997 14.2919 14.2919 15.9982 15.9982 17.8536 17.8536 18.9496 18.9496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0743-0.5216 ( 982 PWs) bands (ev): -36.1242 -36.1242 -15.5146 -15.5146 -13.8921 -13.8921 -13.6309 -13.6309 6.4749 6.4749 7.8688 7.8688 11.3395 11.3395 13.8827 13.8827 16.0470 16.0470 17.3171 17.3171 18.9656 18.9656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0743-0.3875 ( 983 PWs) bands (ev): -36.1385 -36.1385 -15.4792 -15.4792 -13.8502 -13.8502 -13.5655 -13.5655 5.8651 5.8651 8.2230 8.2230 12.1323 12.1323 13.1651 13.1651 15.8616 15.8616 16.6168 16.6168 19.0894 19.0894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0743-0.2533 ( 981 PWs) bands (ev): -36.1553 -36.1553 -15.4288 -15.4288 -13.7881 -13.7881 -13.5102 -13.5102 5.4071 5.4071 8.3307 8.3307 12.6450 12.6450 13.0826 13.0826 15.3308 15.3308 16.1342 16.1342 18.6002 18.6002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0743-0.1192 ( 980 PWs) bands (ev): -36.1682 -36.1682 -15.3839 -15.3839 -13.7245 -13.7245 -13.4898 -13.4898 5.1439 5.1439 8.2619 8.2619 12.4657 12.4657 13.7759 13.7759 14.7533 14.7533 15.9923 15.9923 18.2544 18.2544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0743 0.0149 ( 978 PWs) bands (ev): -36.1723 -36.1723 -15.3687 -15.3687 -13.6991 -13.6991 -13.4898 -13.4898 5.0724 5.0724 8.2150 8.2150 12.4594 12.4594 14.0440 14.0440 14.4028 14.4028 16.0847 16.0847 18.1302 18.1302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.0500 0.2980 ( 985 PWs) bands (ev): -36.1430 -36.1430 -15.4847 -15.4847 -13.8683 -13.8683 -13.4910 -13.4910 5.5326 5.5326 8.4435 8.4435 12.3342 12.3342 13.4943 13.4943 16.1892 16.1892 16.8202 16.8202 17.6930 17.6930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.0500 0.4322 ( 989 PWs) bands (ev): -36.1378 -36.1378 -15.4967 -15.4967 -13.8831 -13.8831 -13.5210 -13.5210 5.7534 5.7534 8.3267 8.3267 12.1432 12.1432 13.5038 13.5038 16.2529 16.2529 17.0535 17.0535 18.4946 18.4946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.0500 0.5663 ( 976 PWs) bands (ev): -36.1339 -36.1339 -15.4934 -15.4934 -13.8782 -13.8782 -13.5747 -13.5747 6.2834 6.2834 7.7380 7.7380 11.8004 11.8004 13.9810 13.9810 15.5751 15.5751 17.6806 17.6806 19.1946 19.1946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.0500 0.7004 ( 982 PWs) bands (ev): -36.1331 -36.1331 -15.4911 -15.4911 -13.8740 -13.8740 -13.5927 -13.5927 6.5859 6.5859 7.4065 7.4065 11.6985 11.6985 14.3506 14.3506 15.1221 15.1221 17.8807 17.8807 19.5830 19.5830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.0500 0.8345 ( 980 PWs) bands (ev): -36.1354 -36.1354 -15.4958 -15.4958 -13.8820 -13.8820 -13.5514 -13.5514 6.0200 6.0200 8.0350 8.0350 11.9439 11.9439 13.7113 13.7113 15.9493 15.9493 17.3843 17.3843 19.0936 19.0936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.0500-0.3725 ( 988 PWs) bands (ev): -36.1401 -36.1401 -15.4938 -15.4938 -13.8794 -13.8794 -13.5022 -13.5022 5.6112 5.6112 8.4515 8.4515 12.2629 12.2629 13.4576 13.4576 16.2889 16.2889 16.9363 16.9363 17.9657 17.9657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.0500-0.2384 ( 988 PWs) bands (ev): -36.1453 -36.1453 -15.4738 -15.4738 -13.8548 -13.8548 -13.4930 -13.4930 5.5472 5.5472 8.3151 8.3151 12.3465 12.3465 13.5451 13.5451 15.9927 15.9927 16.7354 16.7354 17.8632 17.8632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.0500-0.1043 ( 979 PWs) bands (ev): -36.1491 -36.1491 -15.4475 -15.4475 -13.8178 -13.8178 -13.5215 -13.5215 5.7568 5.7568 7.8327 7.8327 12.2804 12.2804 13.8404 13.8404 15.1060 15.1060 16.9113 16.9113 18.9310 18.9310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.0500 0.0298 ( 981 PWs) bands (ev): -36.1501 -36.1501 -15.4396 -15.4396 -13.8046 -13.8046 -13.5348 -13.5348 5.8652 5.8652 7.6454 7.6454 12.2401 12.2401 14.1954 14.1954 14.5751 14.5751 17.0161 17.0161 19.4491 19.4491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.0500 0.1639 ( 979 PWs) bands (ev): -36.1477 -36.1477 -15.4583 -15.4583 -13.8341 -13.8341 -13.5067 -13.5067 5.6450 5.6450 8.0557 8.0557 12.3215 12.3215 13.6594 13.6594 15.5406 15.5406 16.7968 16.7968 18.4030 18.4030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.1619 0.3725 ( 989 PWs) bands (ev): -36.1373 -36.1373 -15.4968 -15.4968 -13.8833 -13.8833 -13.5268 -13.5268 5.7994 5.7994 8.2789 8.2789 12.1057 12.1057 13.5316 13.5316 16.2142 16.2142 17.1045 17.1045 18.6492 18.6492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.1619 0.5067 ( 983 PWs) bands (ev): -36.1355 -36.1355 -15.4946 -15.4946 -13.8779 -13.8779 -13.5672 -13.5672 6.1577 6.1577 7.9678 7.9678 11.7027 11.7027 14.0236 14.0236 16.0412 16.0412 17.3514 17.3514 19.0206 19.0206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.1619 0.6408 ( 980 PWs) bands (ev): -36.1347 -36.1347 -15.4888 -15.4888 -13.8619 -13.8619 -13.6069 -13.6069 6.6545 6.6545 7.4389 7.4389 11.4967 11.4967 14.5877 14.5877 15.3044 15.3044 17.9132 17.9132 19.4096 19.4096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.1619 0.7749 ( 978 PWs) bands (ev): -36.1350 -36.1350 -15.4915 -15.4915 -13.8699 -13.8699 -13.5891 -13.5891 6.3915 6.3915 7.7188 7.7188 11.5793 11.5793 14.2746 14.2746 15.7064 15.7064 17.6615 17.6615 19.0545 19.0545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.1619 0.9090 ( 986 PWs) bands (ev): -36.1364 -36.1364 -15.4973 -15.4973 -13.8840 -13.8840 -13.5410 -13.5410 5.9218 5.9218 8.1990 8.1990 11.9098 11.9098 13.7471 13.7471 16.2542 16.2542 17.1138 17.1138 19.0183 19.0183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.1619-0.2980 ( 987 PWs) bands (ev): -36.1384 -36.1384 -15.4916 -15.4916 -13.8751 -13.8751 -13.5217 -13.5217 5.7409 5.7409 8.2248 8.2248 12.3831 12.3831 13.2398 13.2398 16.1097 16.1097 17.0547 17.0547 18.5150 18.5150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.1619-0.1639 ( 987 PWs) bands (ev): -36.1403 -36.1403 -15.4726 -15.4726 -13.8452 -13.8452 -13.5451 -13.5451 5.8907 5.8907 7.7802 7.7802 12.6165 12.6165 13.1214 13.1214 15.6232 15.6232 16.8635 16.8635 19.2281 19.2281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1619-0.0298 ( 978 PWs) bands (ev): -36.1411 -36.1411 -15.4582 -15.4582 -13.8190 -13.8190 -13.5748 -13.5748 6.1791 6.1791 7.3023 7.3023 12.3355 12.3355 14.0032 14.0032 14.5762 14.5762 16.9738 16.9738 20.0775 20.0775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.1619 0.1043 ( 980 PWs) bands (ev): -36.1407 -36.1407 -15.4643 -15.4643 -13.8307 -13.8307 -13.5612 -13.5612 6.0302 6.0302 7.5291 7.5291 12.4534 12.4534 13.4820 13.4820 15.1746 15.1746 16.9116 16.9116 19.6770 19.6770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.1619 0.2384 ( 982 PWs) bands (ev): -36.1392 -36.1392 -15.4841 -15.4841 -13.8635 -13.8635 -13.5279 -13.5279 5.7703 5.7703 8.0688 8.0688 12.6198 12.6198 13.0145 13.0145 15.9885 15.9885 16.9277 16.9277 18.7173 18.7173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4351 0.4351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2737 0.4471 ( 981 PWs) bands (ev): -36.1298 -36.1298 -15.5064 -15.5064 -13.8908 -13.8908 -13.5980 -13.5980 6.4041 6.4041 7.8640 7.8640 11.3997 11.3997 14.1210 14.1210 16.2622 16.2622 17.2116 17.2116 18.8580 18.8580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.2737 0.5812 ( 980 PWs) bands (ev): -36.1308 -36.1308 -15.5019 -15.5019 -13.8732 -13.8732 -13.6250 -13.6250 6.7952 6.7952 7.5005 7.5005 11.0427 11.0427 14.7967 14.7967 15.9951 15.9951 17.5513 17.5513 18.9282 18.9282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.2737 0.7153 ( 981 PWs) bands (ev): -36.1310 -36.1310 -15.5009 -15.5009 -13.8680 -13.8680 -13.6320 -13.6320 6.9540 6.9540 7.3399 7.3399 10.9868 10.9868 14.9958 14.9958 15.7818 15.7818 17.7229 17.7229 19.1568 19.1569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.2737 0.8494 ( 985 PWs) bands (ev): -36.1303 -36.1303 -15.5049 -15.5049 -13.8862 -13.8862 -13.6060 -13.6060 6.5138 6.5138 7.7737 7.7737 11.2548 11.2548 14.3492 14.3492 16.3167 16.3167 17.1786 17.1786 18.8126 18.8126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.2737 0.9835 ( 981 PWs) bands (ev): -36.1288 -36.1288 -15.5075 -15.5075 -13.8919 -13.8919 -13.5916 -13.5916 6.2616 6.2616 7.9170 7.9170 11.7180 11.7180 13.6865 13.6865 16.0308 16.0308 17.4244 17.4244 19.0625 19.0625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.2737-0.2235 ( 984 PWs) bands (ev): -36.1274 -36.1274 -15.5027 -15.5027 -13.8743 -13.8743 -13.6086 -13.6086 6.2590 6.2590 7.6633 7.6633 12.0321 12.0321 13.3834 13.3834 15.9504 15.9504 17.1380 17.1380 19.6108 19.6108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.2737-0.0894 ( 981 PWs) bands (ev): -36.1264 -36.1264 -15.4942 -15.4942 -13.8499 -13.8499 -13.6383 -13.6383 6.5089 6.5089 7.1598 7.1598 11.9418 11.9418 13.9196 13.9196 15.3903 15.3903 16.8542 16.8542 20.4204 20.4204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.2737 0.0447 ( 978 PWs) bands (ev): -36.1262 -36.1262 -15.4925 -15.4925 -13.8449 -13.8449 -13.6446 -13.6446 6.6386 6.6386 6.9855 6.9855 11.9052 11.9052 14.2066 14.2066 15.0660 15.0660 16.8606 16.8606 20.7308 20.7308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.2737 0.1788 ( 984 PWs) bands (ev): -36.1270 -36.1270 -15.4998 -15.4998 -13.8657 -13.8657 -13.6188 -13.6188 6.3155 6.3155 7.5101 7.5101 12.0303 12.0303 13.4759 13.4759 15.8750 15.8750 16.9689 16.9689 19.8536 19.8536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.2737 0.3129 ( 983 PWs) bands (ev): -36.1283 -36.1283 -15.5068 -15.5068 -13.8882 -13.8882 -13.5941 -13.5941 6.2319 6.2319 7.8743 7.8743 11.8634 11.8634 13.5118 13.5118 15.9777 15.9777 17.4223 17.4223 19.2139 19.2139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.3855 0.5216 ( 983 PWs) bands (ev): -36.1241 -36.1241 -15.5219 -15.5219 -13.9040 -13.9040 -13.6345 -13.6345 6.9799 6.9799 7.5634 7.5634 10.5264 10.5264 15.1507 15.1507 16.3675 16.3675 17.3869 17.3869 18.5842 18.5842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.3855 0.6557 ( 979 PWs) bands (ev): -36.1259 -36.1259 -15.5216 -15.5216 -13.8989 -13.8989 -13.6293 -13.6293 6.9720 6.9720 7.6090 7.6090 10.2611 10.2611 15.8859 15.8859 16.1604 16.1604 17.5238 17.5238 19.3153 19.3153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.3855 0.7898 ( 984 PWs) bands (ev): -36.1248 -36.1248 -15.5218 -15.5218 -13.9026 -13.9026 -13.6324 -13.6324 6.9803 6.9803 7.5773 7.5773 10.4329 10.4329 15.3522 15.3522 16.3996 16.3996 17.3683 17.3683 18.6397 18.6397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.3855 0.9239 ( 983 PWs) bands (ev): -36.1210 -36.1210 -15.5234 -15.5234 -13.9055 -13.9055 -13.6481 -13.6481 6.9123 6.9123 7.5560 7.5560 10.9301 10.9301 14.4154 14.4154 16.0829 16.0829 17.7008 17.7008 18.6692 18.6692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.3855 1.0580 ( 980 PWs) bands (ev): -36.1161 -36.1161 -15.5272 -15.5272 -13.8965 -13.8965 -13.6758 -13.6758 6.6463 6.6463 7.6735 7.6735 11.2245 11.2245 14.0787 14.0787 15.9155 15.9155 17.7478 17.7478 19.0446 19.0446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.3855-0.1490 ( 983 PWs) bands (ev): -36.1121 -36.1121 -15.5308 -15.5308 -13.8875 -13.8875 -13.6965 -13.6965 6.3787 6.3787 7.7330 7.7330 11.1494 11.1494 14.5811 14.5811 15.9683 15.9683 17.1032 17.1032 19.6133 19.6133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.3855-0.0149 ( 985 PWs) bands (ev): -36.1104 -36.1104 -15.5322 -15.5322 -13.8868 -13.8868 -13.7014 -13.7014 6.2608 6.2608 7.7151 7.7151 11.1102 11.1102 15.2742 15.2742 15.5966 15.5966 16.7408 16.7408 20.6114 20.6115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.3855 0.1192 ( 984 PWs) bands (ev): -36.1115 -36.1115 -15.5313 -15.5313 -13.8869 -13.8869 -13.6987 -13.6987 6.3367 6.3367 7.7305 7.7305 11.1333 11.1333 14.7354 14.7354 15.9455 15.9455 16.9596 16.9596 19.8130 19.8130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.3855 0.2533 ( 981 PWs) bands (ev): -36.1151 -36.1151 -15.5281 -15.5281 -13.8938 -13.8938 -13.6817 -13.6817 6.5794 6.5794 7.6980 7.6980 11.2211 11.2211 14.1436 14.1436 15.9204 15.9204 17.6453 17.6453 19.1339 19.1339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.3855 0.3875 ( 983 PWs) bands (ev): -36.1200 -36.1200 -15.5241 -15.5241 -13.9044 -13.9044 -13.6537 -13.6537 6.8662 6.8662 7.5744 7.5744 11.0376 11.0376 14.2519 14.2519 16.0178 16.0178 17.7754 17.7754 18.7442 18.7442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.4973 0.5961 ( 978 PWs) bands (ev): -36.1228 -36.1228 -15.5355 -15.5355 -13.9234 -13.9234 -13.6139 -13.6139 6.8825 6.8825 7.8905 7.8905 9.8272 9.8272 16.1559 16.1559 16.4239 16.4239 17.4644 17.4644 19.1748 19.1748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.4973 0.7302 ( 978 PWs) bands (ev): -36.1231 -36.1231 -15.5356 -15.5356 -13.9237 -13.9237 -13.6114 -13.6114 6.8633 6.8633 7.9168 7.9168 9.7952 9.7952 16.2711 16.2711 16.4078 16.4078 17.4530 17.4530 19.2589 19.2589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.4973 0.8643 ( 980 PWs) bands (ev): -36.1188 -36.1188 -15.5348 -15.5348 -13.9175 -13.9175 -13.6510 -13.6510 7.1745 7.1745 7.5162 7.5162 10.2843 10.2843 14.8832 14.8832 16.6115 16.6115 17.7291 17.7291 18.7010 18.7010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.4973 0.9984 ( 980 PWs) bands (ev): -36.1116 -36.1116 -15.5393 -15.5393 -13.9042 -13.9042 -13.7085 -13.7085 6.9032 6.9032 7.7330 7.7330 10.7881 10.7881 13.9999 13.9999 16.6332 16.6332 18.1659 18.1659 18.4552 18.4552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.4973 1.1325 ( 981 PWs) bands (ev): -36.1044 -36.1044 -15.5508 -15.5508 -13.9048 -13.9048 -13.7382 -13.7382 6.3476 6.3476 8.2911 8.2911 10.5680 10.5680 14.7300 14.7300 16.5216 16.5216 17.5489 17.5489 19.2314 19.2314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.4973-0.0745 ( 986 PWs) bands (ev): -36.0998 -36.0998 -15.5614 -15.5614 -13.9237 -13.9237 -13.7311 -13.7311 6.0161 6.0161 8.5612 8.5612 10.3280 10.3280 16.0109 16.0109 16.4283 16.4283 16.9716 16.9716 19.5563 19.5563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.4973 0.0596 ( 989 PWs) bands (ev): -36.0995 -36.0995 -15.5621 -15.5621 -13.9252 -13.9252 -13.7301 -13.7301 5.9977 5.9977 8.5711 8.5711 10.3196 10.3196 16.1229 16.1229 16.4240 16.4240 16.9109 16.9109 19.5720 19.5720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.4973 0.1937 ( 982 PWs) bands (ev): -36.1037 -36.1037 -15.5523 -15.5523 -13.9066 -13.9066 -13.7385 -13.7385 6.2974 6.2974 8.3391 8.3391 10.5269 10.5269 14.8748 14.8748 16.5083 16.5083 17.4812 17.4812 19.2988 19.2988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.4973 0.3278 ( 980 PWs) bands (ev): -36.1108 -36.1108 -15.5404 -15.5404 -13.9030 -13.9030 -13.7141 -13.7141 6.8352 6.8352 7.8002 7.8002 10.7987 10.7987 14.0026 14.0026 16.6239 16.6239 18.0993 18.0993 18.5484 18.5484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.4973 0.4620 ( 984 PWs) bands (ev): -36.1182 -36.1182 -15.5350 -15.5350 -13.9163 -13.9163 -13.6572 -13.6572 7.2248 7.2248 7.4559 7.4559 10.3566 10.3566 14.7280 14.7280 16.6266 16.6266 17.7903 17.7903 18.6477 18.6477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.3972 0.0000 ( 974 PWs) bands (ev): -36.1266 -36.1266 -15.5279 -15.5279 -13.9158 -13.9158 -13.5899 -13.5899 6.8663 6.8663 7.6857 7.6857 9.9072 9.9072 16.1123 16.1123 16.6118 16.6118 16.9828 16.9828 20.0544 20.0544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.3972 0.1341 ( 978 PWs) bands (ev): -36.1237 -36.1237 -15.5281 -15.5281 -13.9121 -13.9121 -13.6184 -13.6184 7.0567 7.0567 7.5191 7.5191 10.1184 10.1184 15.4387 15.4387 16.6586 16.6586 16.9117 16.9117 20.1316 20.1317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.3972 0.2682 ( 978 PWs) bands (ev): -36.1160 -36.1160 -15.5328 -15.5328 -13.9007 -13.9007 -13.6859 -13.6859 7.0513 7.0513 7.5814 7.5814 10.6394 10.6394 14.1576 14.1576 16.7349 16.7349 17.3243 17.3243 19.3274 19.3274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.3972 0.4024 ( 980 PWs) bands (ev): -36.1065 -36.1065 -15.5465 -15.5465 -13.8961 -13.8961 -13.7433 -13.7433 6.5017 6.5017 8.2669 8.2669 10.6290 10.6290 14.2391 14.2391 16.5959 16.5959 17.7917 17.7917 18.4030 18.4030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.3972 0.5365 ( 978 PWs) bands (ev): -36.0989 -36.0989 -15.5636 -15.5636 -13.9204 -13.9204 -13.7489 -13.7489 6.0865 6.0865 8.8694 8.8694 10.0662 10.0662 15.6269 15.6269 16.6388 16.6388 17.5981 17.5981 18.0245 18.0245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.3972-0.6706 ( 992 PWs) bands (ev): -36.0962 -36.0962 -15.5715 -15.5715 -13.9363 -13.9363 -13.7413 -13.7413 5.9346 5.9346 9.1134 9.1134 9.8081 9.8081 16.3964 16.3964 16.9246 16.9246 17.0317 17.0317 18.9717 18.9717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.2854 0.0745 ( 975 PWs) bands (ev): -36.1336 -36.1336 -15.4990 -15.4990 -13.8753 -13.8753 -13.5890 -13.5890 6.9438 6.9438 7.2050 7.2050 10.5865 10.5865 15.3579 15.3579 16.1313 16.1313 16.6844 16.6844 20.1621 20.1621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.2854 0.2086 ( 976 PWs) bands (ev): -36.1273 -36.1273 -15.5073 -15.5073 -13.8797 -13.8797 -13.6291 -13.6291 6.7732 6.7732 7.5497 7.5497 10.8614 10.8614 14.5160 14.5160 16.1016 16.1016 16.8626 16.8626 19.5331 19.5331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.2854 0.3427 ( 980 PWs) bands (ev): -36.1176 -36.1176 -15.5235 -15.5235 -13.8850 -13.8850 -13.6849 -13.6849 6.5462 6.5462 7.9665 7.9665 11.1007 11.1007 13.9745 13.9745 15.9206 15.9206 17.2338 17.2338 19.1675 19.1675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.2854 0.4769 ( 980 PWs) bands (ev): -36.1081 -36.1081 -15.5424 -15.5424 -13.8968 -13.8968 -13.7241 -13.7241 6.3140 6.3140 8.3091 8.3091 10.7678 10.7678 14.5266 14.5266 16.3569 16.3569 17.0331 17.0331 18.6290 18.6290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.2854 0.6110 ( 984 PWs) bands (ev): -36.1025 -36.1025 -15.5549 -15.5549 -13.9114 -13.9114 -13.7359 -13.7359 6.1799 6.1799 8.4462 8.4462 10.4556 10.4556 15.2172 15.2172 16.5316 16.5316 17.2486 17.2486 18.8086 18.8086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.2854-0.5961 ( 981 PWs) bands (ev): -36.1028 -36.1028 -15.5541 -15.5541 -13.9103 -13.9103 -13.7354 -13.7354 6.1881 6.1881 8.4401 8.4401 10.4746 10.4746 15.1620 15.1620 16.5589 16.5589 17.2190 17.2190 18.6838 18.6838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.2854-0.4620 ( 980 PWs) bands (ev): -36.1090 -36.1090 -15.5404 -15.5404 -13.8950 -13.8950 -13.7213 -13.7213 6.3364 6.3364 8.2804 8.2804 10.8168 10.8168 14.4376 14.4376 16.2756 16.2756 17.0643 17.0643 18.6882 18.6882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.2854-0.3278 ( 981 PWs) bands (ev): -36.1188 -36.1188 -15.5214 -15.5214 -13.8843 -13.8843 -13.6790 -13.6790 6.5738 6.5738 7.9203 7.9203 11.1025 11.1025 13.9779 13.9779 15.9154 15.9154 17.2260 17.2260 19.2126 19.2126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.2854-0.1937 ( 973 PWs) bands (ev): -36.1282 -36.1282 -15.5060 -15.5060 -13.8791 -13.8791 -13.6233 -13.6233 6.7942 6.7942 7.5063 7.5063 10.8201 10.8201 14.6187 14.6187 16.1462 16.1462 16.7937 16.7937 19.5826 19.5826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.2854-0.0596 ( 974 PWs) bands (ev): -36.1340 -36.1340 -15.4985 -15.4985 -13.8750 -13.8750 -13.5867 -13.5867 6.9628 6.9628 7.1743 7.1743 10.5724 10.5724 15.4270 15.4270 16.0737 16.0737 16.7260 16.7260 20.2624 20.2624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.1736 0.1490 ( 977 PWs) bands (ev): -36.1406 -36.1406 -15.4733 -15.4733 -13.8419 -13.8419 -13.5731 -13.5731 6.2347 6.2347 7.7092 7.7092 11.4159 11.4159 14.2606 14.2606 15.9169 15.9169 16.5874 16.5874 19.6151 19.6151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.1736 0.2831 ( 978 PWs) bands (ev): -36.1324 -36.1324 -15.4949 -15.4949 -13.8690 -13.8690 -13.5925 -13.5925 6.1238 6.1238 8.0701 8.0701 11.7105 11.7105 13.5428 13.5428 16.0693 16.0693 16.7587 16.7587 19.2092 19.2092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.1736 0.4173 ( 980 PWs) bands (ev): -36.1229 -36.1229 -15.5155 -15.5155 -13.8863 -13.8863 -13.6339 -13.6339 6.1985 6.1985 8.1083 8.1083 11.6971 11.6971 13.3784 13.3784 16.4259 16.4259 16.7476 16.7476 19.0871 19.0871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.1736 0.5514 ( 984 PWs) bands (ev): -36.1156 -36.1156 -15.5272 -15.5272 -13.8915 -13.8915 -13.6771 -13.6771 6.4331 6.4331 7.8219 7.8219 11.2972 11.2972 14.0052 14.0052 16.1496 16.1496 17.3209 17.3209 19.0311 19.0311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.1736 0.6855 ( 979 PWs) bands (ev): -36.1132 -36.1132 -15.5301 -15.5301 -13.8917 -13.8917 -13.6929 -13.6929 6.5801 6.5801 7.6349 7.6349 11.1438 11.1438 14.4471 14.4471 15.7510 15.7510 17.5974 17.5974 19.7493 19.7493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.1736-0.5216 ( 983 PWs) bands (ev): -36.1169 -36.1169 -15.5254 -15.5254 -13.8911 -13.8911 -13.6690 -13.6690 6.3741 6.3741 7.8982 7.8982 11.3783 11.3783 13.8385 13.8385 16.2986 16.2986 17.1371 17.1371 18.9878 18.9878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.1736-0.3875 ( 981 PWs) bands (ev): -36.1249 -36.1249 -15.5115 -15.5115 -13.8836 -13.8836 -13.6235 -13.6235 6.1652 6.1652 8.1346 8.1346 11.7592 11.7592 13.3249 13.3249 16.2779 16.2779 16.8201 16.8201 19.1123 19.1123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.1736-0.2533 ( 978 PWs) bands (ev): -36.1345 -36.1345 -15.4898 -15.4898 -13.8634 -13.8634 -13.5860 -13.5860 6.1339 6.1339 8.0095 8.0095 11.6442 11.6442 13.6879 13.6879 16.0885 16.0885 16.6592 16.6592 19.2740 19.2740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.1736-0.1192 ( 977 PWs) bands (ev): -36.1419 -36.1419 -15.4696 -15.4696 -13.8362 -13.8362 -13.5717 -13.5717 6.2759 6.2759 7.6172 7.6172 11.3688 11.3688 14.4233 14.4233 15.7532 15.7532 16.6842 16.6842 19.7274 19.7274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.1736 0.0149 ( 981 PWs) bands (ev): -36.1443 -36.1443 -15.4627 -15.4627 -13.8244 -13.8244 -13.5708 -13.5708 6.3859 6.3859 7.4068 7.4068 11.2877 11.2877 14.9782 14.9782 15.1608 15.1608 16.9222 16.9222 20.0285 20.0285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.0618 0.2235 ( 987 PWs) bands (ev): -36.1444 -36.1444 -15.4710 -15.4710 -13.8484 -13.8484 -13.5196 -13.5196 5.6997 5.6997 8.2227 8.2227 12.1396 12.1396 13.5478 13.5478 16.0255 16.0255 16.5465 16.5465 18.6250 18.6250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.0618 0.3576 ( 985 PWs) bands (ev): -36.1366 -36.1366 -15.4956 -15.4956 -13.8775 -13.8775 -13.5350 -13.5350 5.7420 5.7420 8.3768 8.3768 12.5616 12.5616 12.7960 12.7960 16.4632 16.4632 16.6610 16.6610 18.7074 18.7074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0618 0.4918 ( 982 PWs) bands (ev): -36.1294 -36.1294 -15.5059 -15.5059 -13.8868 -13.8868 -13.5836 -13.5836 6.1063 6.1063 7.9934 7.9934 12.0322 12.0322 13.2801 13.2801 16.1400 16.1400 17.2312 17.2312 19.2729 19.2729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.0618 0.6259 ( 982 PWs) bands (ev): -36.1254 -36.1254 -15.5061 -15.5061 -13.8839 -13.8839 -13.6252 -13.6252 6.7449 6.7449 7.2718 7.2718 11.6288 11.6288 14.1044 14.1044 15.3408 15.3408 17.7661 17.7661 19.6475 19.6475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.0618 0.7600 ( 980 PWs) bands (ev): -36.1262 -36.1262 -15.5064 -15.5064 -13.8851 -13.8851 -13.6155 -13.6155 6.5095 6.5095 7.5282 7.5282 11.7125 11.7125 13.8501 13.8501 15.5959 15.5959 17.6624 17.6624 19.3975 19.3975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.0618-0.4471 ( 984 PWs) bands (ev): -36.1315 -36.1315 -15.5042 -15.5042 -13.8857 -13.8857 -13.5656 -13.5656 5.9498 5.9498 8.1750 8.1750 12.2545 12.2545 13.0196 13.0196 16.3463 16.3463 16.9852 16.9852 19.2381 19.2381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3456 0.3456 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0618-0.3129 ( 984 PWs) bands (ev): -36.1393 -36.1393 -15.4887 -15.4887 -13.8699 -13.8699 -13.5251 -13.5251 5.6931 5.6931 8.3834 8.3834 12.3982 12.3982 13.0560 13.0560 16.4112 16.4112 16.5450 16.5450 18.5577 18.5577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0352 0.0352 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0618-0.1788 ( 981 PWs) bands (ev): -36.1465 -36.1465 -15.4617 -15.4617 -13.8355 -13.8355 -13.5233 -13.5233 5.7469 5.7469 8.0822 8.0822 12.0475 12.0475 13.7638 13.7638 15.7407 15.7407 16.6520 16.6520 18.7951 18.7951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.0618-0.0447 ( 979 PWs) bands (ev): -36.1505 -36.1505 -15.4419 -15.4419 -13.8029 -13.8029 -13.5427 -13.5427 5.9375 5.9375 7.6848 7.6848 11.8992 11.8992 14.3845 14.3845 14.8798 14.8798 16.9778 16.9778 19.4088 19.4088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.0618 0.0894 ( 977 PWs) bands (ev): -36.1496 -36.1496 -15.4463 -15.4463 -13.8110 -13.8110 -13.5370 -13.5370 5.8822 5.8822 7.7868 7.7868 11.9285 11.9285 14.1707 14.1707 15.1552 15.1552 16.8939 16.8939 19.2333 19.2333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.0110 ev ! total energy = -101.87112181 Ry Harris-Foulkes estimate = -101.87112181 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -18.37700326 Ry hartree contribution = 14.43003998 Ry xc contribution = -19.51696027 Ry ewald contribution = -78.40715496 Ry smearing contrib. (-TS) = -0.00004330 Ry convergence has been achieved in 9 iterations Writing output data file ZrH2.save init_run : 8.25s CPU 19.28s WALL ( 1 calls) electrons : 141.35s CPU 145.29s WALL ( 1 calls) Called by init_run: wfcinit : 5.67s CPU 6.59s WALL ( 1 calls) potinit : 0.12s CPU 1.37s WALL ( 1 calls) Called by electrons: c_bands : 121.84s CPU 123.53s WALL ( 10 calls) sum_band : 18.77s CPU 19.37s WALL ( 10 calls) v_of_rho : 0.05s CPU 0.90s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.05s CPU 0.49s WALL ( 10 calls) newd : 0.69s CPU 0.74s WALL ( 10 calls) mix_rho : 0.14s CPU 1.10s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.33s WALL ( 8190 calls) cegterg : 117.35s CPU 117.79s WALL ( 3900 calls) Called by sum_band: sum_band:bec : 0.49s CPU 1.69s WALL ( 3900 calls) addusdens : 0.09s CPU 0.09s WALL ( 10 calls) Called by *egterg: h_psi : 80.00s CPU 83.31s WALL ( 12149 calls) s_psi : 2.70s CPU 4.37s WALL ( 12149 calls) g_psi : 0.05s CPU 0.09s WALL ( 7859 calls) cdiaghg : 16.81s CPU 17.93s WALL ( 11369 calls) cegterg:over : 8.38s CPU 6.25s WALL ( 7859 calls) cegterg:upda : 0.27s CPU 0.56s WALL ( 7859 calls) cegterg:last : 0.05s CPU 0.32s WALL ( 3900 calls) Called by h_psi: h_psi:vloc : 70.57s CPU 74.91s WALL ( 12149 calls) h_psi:vnl : 9.40s CPU 8.32s WALL ( 12149 calls) add_vuspsi : 0.81s CPU 2.84s WALL ( 12149 calls) General routines calbec : 11.98s CPU 7.15s WALL ( 16049 calls) fft : 0.30s CPU 1.00s WALL ( 304 calls) ffts : 0.03s CPU 0.04s WALL ( 80 calls) fftw : 81.59s CPU 86.43s WALL ( 1031504 calls) interpolate : 0.05s CPU 0.09s WALL ( 80 calls) Parallel routines fft_scatter : 58.92s CPU 62.86s WALL ( 1031888 calls) PWSCF : 2m45.52s CPU 3m26.42s WALL This run was terminated on: 1: 4:11 20Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=