Program PWSCF v.5.1.1 starts on 27Jul2015 at 13:57:41 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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 89 35 11 2322 575 108 Max 90 36 12 2324 597 110 Sum 2857 1145 369 74329 18745 3479 bravais-lattice index = 14 lattice parameter (alat) = 9.7433 a.u. unit-cell volume = 231.9530 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 71.0000 Ry charge density cutoff = 711.0000 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)= 9.743320 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.847228 celldm(5)= 0.847228 celldm(6)= 0.847228 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.847228 0.531229 0.000000 ) a(3) = ( 0.847228 0.243647 0.472060 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.594845 -0.971590 ) b(2) = ( 0.000000 1.882426 -0.971590 ) b(3) = ( 0.000000 0.000000 2.118376 ) PseudoPot. # 1 for Be read from file: /home/autes/Pseudo/Be.rel-pbe-sl-rrkjus_psl.1.0.0.UPF MD5 check sum: 3d54b317f5f631cde3ecbcbec2334fee Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Be 4.00 9.01220 Be( 1.00) N 5.00 14.00670 N( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 504 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0010000 k( 2) = ( 0.0000000 0.0000000 0.2118376), wk = 0.0020000 k( 3) = ( 0.0000000 0.0000000 0.4236751), wk = 0.0020000 k( 4) = ( 0.0000000 0.0000000 0.6355127), wk = 0.0020000 k( 5) = ( 0.0000000 0.0000000 0.8473503), wk = 0.0020000 k( 6) = ( 0.0000000 0.0000000 -1.0591879), wk = 0.0010000 k( 7) = ( 0.0000000 0.1882426 -0.0971590), wk = 0.0020000 k( 8) = ( 0.0000000 0.1882426 0.1146786), wk = 0.0020000 k( 9) = ( 0.0000000 0.1882426 0.3265162), wk = 0.0020000 k( 10) = ( 0.0000000 0.1882426 0.5383538), wk = 0.0020000 k( 11) = ( 0.0000000 0.1882426 0.7501913), wk = 0.0020000 k( 12) = ( 0.0000000 0.1882426 -1.1563468), wk = 0.0020000 k( 13) = ( 0.0000000 0.1882426 -0.9445092), wk = 0.0020000 k( 14) = ( 0.0000000 0.1882426 -0.7326717), wk = 0.0020000 k( 15) = ( 0.0000000 0.1882426 -0.5208341), wk = 0.0020000 k( 16) = ( 0.0000000 0.1882426 -0.3089965), wk = 0.0020000 k( 17) = ( 0.0000000 0.3764853 -0.1943179), wk = 0.0020000 k( 18) = ( 0.0000000 0.3764853 0.0175197), wk = 0.0020000 k( 19) = ( 0.0000000 0.3764853 0.2293572), wk = 0.0020000 k( 20) = ( 0.0000000 0.3764853 0.4411948), wk = 0.0020000 k( 21) = ( 0.0000000 0.3764853 0.6530324), wk = 0.0020000 k( 22) = ( 0.0000000 0.3764853 -1.2535058), wk = 0.0020000 k( 23) = ( 0.0000000 0.3764853 -1.0416682), wk = 0.0020000 k( 24) = ( 0.0000000 0.3764853 -0.8298306), wk = 0.0020000 k( 25) = ( 0.0000000 0.3764853 -0.6179930), wk = 0.0020000 k( 26) = ( 0.0000000 0.3764853 -0.4061555), wk = 0.0020000 k( 27) = ( 0.0000000 0.5647279 -0.2914769), wk = 0.0020000 k( 28) = ( 0.0000000 0.5647279 -0.0796393), wk = 0.0020000 k( 29) = ( 0.0000000 0.5647279 0.1321983), wk = 0.0020000 k( 30) = ( 0.0000000 0.5647279 0.3440359), wk = 0.0020000 k( 31) = ( 0.0000000 0.5647279 0.5558734), wk = 0.0020000 k( 32) = ( 0.0000000 0.5647279 -1.3506647), wk = 0.0020000 k( 33) = ( 0.0000000 0.5647279 -1.1388271), wk = 0.0020000 k( 34) = ( 0.0000000 0.5647279 -0.9269896), wk = 0.0020000 k( 35) = ( 0.0000000 0.5647279 -0.7151520), wk = 0.0020000 k( 36) = ( 0.0000000 0.5647279 -0.5033144), wk = 0.0020000 k( 37) = ( 0.0000000 0.7529706 -0.3886358), wk = 0.0020000 k( 38) = ( 0.0000000 0.7529706 -0.1767982), wk = 0.0020000 k( 39) = ( 0.0000000 0.7529706 0.0350393), wk = 0.0020000 k( 40) = ( 0.0000000 0.7529706 0.2468769), wk = 0.0020000 k( 41) = ( 0.0000000 0.7529706 0.4587145), wk = 0.0020000 k( 42) = ( 0.0000000 0.7529706 -1.4478237), wk = 0.0020000 k( 43) = ( 0.0000000 0.7529706 -1.2359861), wk = 0.0020000 k( 44) = ( 0.0000000 0.7529706 -1.0241485), wk = 0.0020000 k( 45) = ( 0.0000000 0.7529706 -0.8123109), wk = 0.0020000 k( 46) = ( 0.0000000 0.7529706 -0.6004734), wk = 0.0020000 k( 47) = ( 0.0000000 -0.9412132 0.4857948), wk = 0.0010000 k( 48) = ( 0.0000000 -0.9412132 0.6976323), wk = 0.0020000 k( 49) = ( 0.0000000 -0.9412132 0.9094699), wk = 0.0020000 k( 50) = ( 0.0000000 -0.9412132 1.1213075), wk = 0.0020000 k( 51) = ( 0.0000000 -0.9412132 1.3331450), wk = 0.0020000 k( 52) = ( 0.0000000 -0.9412132 -0.5733931), wk = 0.0010000 k( 53) = ( 0.1000000 -0.1594845 -0.0971590), wk = 0.0020000 k( 54) = ( 0.1000000 -0.1594845 0.1146786), wk = 0.0020000 k( 55) = ( 0.1000000 -0.1594845 0.3265162), wk = 0.0020000 k( 56) = ( 0.1000000 -0.1594845 0.5383538), wk = 0.0020000 k( 57) = ( 0.1000000 -0.1594845 0.7501913), wk = 0.0020000 k( 58) = ( 0.1000000 -0.1594845 -1.1563468), wk = 0.0020000 k( 59) = ( 0.1000000 -0.1594845 -0.9445092), wk = 0.0020000 k( 60) = ( 0.1000000 -0.1594845 -0.7326717), wk = 0.0020000 k( 61) = ( 0.1000000 -0.1594845 -0.5208341), wk = 0.0020000 k( 62) = ( 0.1000000 -0.1594845 -0.3089965), wk = 0.0020000 k( 63) = ( 0.1000000 0.0287582 -0.1943179), wk = 0.0020000 k( 64) = ( 0.1000000 0.0287582 0.0175197), wk = 0.0020000 k( 65) = ( 0.1000000 0.0287582 0.2293572), wk = 0.0020000 k( 66) = ( 0.1000000 0.0287582 0.4411948), wk = 0.0020000 k( 67) = ( 0.1000000 0.0287582 0.6530324), wk = 0.0020000 k( 68) = ( 0.1000000 0.0287582 -1.2535058), wk = 0.0020000 k( 69) = ( 0.1000000 0.0287582 -1.0416682), wk = 0.0020000 k( 70) = ( 0.1000000 0.0287582 -0.8298306), wk = 0.0020000 k( 71) = ( 0.1000000 0.0287582 -0.6179930), wk = 0.0020000 k( 72) = ( 0.1000000 0.0287582 -0.4061555), wk = 0.0020000 k( 73) = ( 0.1000000 0.2170008 -0.2914769), wk = 0.0020000 k( 74) = ( 0.1000000 0.2170008 -0.0796393), wk = 0.0020000 k( 75) = ( 0.1000000 0.2170008 0.1321983), wk = 0.0020000 k( 76) = ( 0.1000000 0.2170008 0.3440359), wk = 0.0020000 k( 77) = ( 0.1000000 0.2170008 0.5558734), wk = 0.0020000 k( 78) = ( 0.1000000 0.2170008 -1.3506647), wk = 0.0020000 k( 79) = ( 0.1000000 0.2170008 -1.1388271), wk = 0.0020000 k( 80) = ( 0.1000000 0.2170008 -0.9269896), wk = 0.0020000 k( 81) = ( 0.1000000 0.2170008 -0.7151520), wk = 0.0020000 k( 82) = ( 0.1000000 0.2170008 -0.5033144), wk = 0.0020000 k( 83) = ( 0.1000000 0.4052435 -0.3886358), wk = 0.0020000 k( 84) = ( 0.1000000 0.4052435 -0.1767982), wk = 0.0020000 k( 85) = ( 0.1000000 0.4052435 0.0350393), wk = 0.0020000 k( 86) = ( 0.1000000 0.4052435 0.2468769), wk = 0.0020000 k( 87) = ( 0.1000000 0.4052435 0.4587145), wk = 0.0020000 k( 88) = ( 0.1000000 0.4052435 -1.4478237), wk = 0.0020000 k( 89) = ( 0.1000000 0.4052435 -1.2359861), wk = 0.0020000 k( 90) = ( 0.1000000 0.4052435 -1.0241485), wk = 0.0020000 k( 91) = ( 0.1000000 0.4052435 -0.8123109), wk = 0.0020000 k( 92) = ( 0.1000000 0.4052435 -0.6004734), wk = 0.0020000 k( 93) = ( 0.1000000 0.5934861 -0.4857948), wk = 0.0020000 k( 94) = ( 0.1000000 0.5934861 -0.2739572), wk = 0.0020000 k( 95) = ( 0.1000000 0.5934861 -0.0621196), wk = 0.0020000 k( 96) = ( 0.1000000 0.5934861 0.1497180), wk = 0.0020000 k( 97) = ( 0.1000000 0.5934861 0.3615555), wk = 0.0020000 k( 98) = ( 0.1000000 0.5934861 -1.5449826), wk = 0.0020000 k( 99) = ( 0.1000000 0.5934861 -1.3331450), wk = 0.0020000 k( 100) = ( 0.1000000 0.5934861 -1.1213075), wk = 0.0020000 k( 101) = ( 0.1000000 0.5934861 -0.9094699), wk = 0.0020000 k( 102) = ( 0.1000000 0.5934861 -0.6976323), wk = 0.0020000 k( 103) = ( 0.1000000 -1.1006977 0.3886358), wk = 0.0020000 k( 104) = ( 0.1000000 -1.1006977 0.6004734), wk = 0.0020000 k( 105) = ( 0.1000000 -1.1006977 0.8123109), wk = 0.0020000 k( 106) = ( 0.1000000 -1.1006977 1.0241485), wk = 0.0020000 k( 107) = ( 0.1000000 -1.1006977 1.2359861), wk = 0.0020000 k( 108) = ( 0.1000000 -1.1006977 -0.6705520), wk = 0.0020000 k( 109) = ( 0.1000000 -1.1006977 -0.4587145), wk = 0.0020000 k( 110) = ( 0.1000000 -1.1006977 -0.2468769), wk = 0.0020000 k( 111) = ( 0.1000000 -1.1006977 -0.0350393), wk = 0.0020000 k( 112) = ( 0.1000000 -1.1006977 0.1767982), wk = 0.0020000 k( 113) = ( 0.1000000 -0.9124551 0.2914769), wk = 0.0020000 k( 114) = ( 0.1000000 -0.9124551 0.5033144), wk = 0.0020000 k( 115) = ( 0.1000000 -0.9124551 0.7151520), wk = 0.0020000 k( 116) = ( 0.1000000 -0.9124551 0.9269896), wk = 0.0020000 k( 117) = ( 0.1000000 -0.9124551 1.1388271), wk = 0.0020000 k( 118) = ( 0.1000000 -0.9124551 -0.7677110), wk = 0.0020000 k( 119) = ( 0.1000000 -0.9124551 -0.5558734), wk = 0.0020000 k( 120) = ( 0.1000000 -0.9124551 -0.3440359), wk = 0.0020000 k( 121) = ( 0.1000000 -0.9124551 -0.1321983), wk = 0.0020000 k( 122) = ( 0.1000000 -0.9124551 0.0796393), wk = 0.0020000 k( 123) = ( 0.1000000 -0.7242124 0.1943179), wk = 0.0020000 k( 124) = ( 0.1000000 -0.7242124 0.4061555), wk = 0.0020000 k( 125) = ( 0.1000000 -0.7242124 0.6179930), wk = 0.0020000 k( 126) = ( 0.1000000 -0.7242124 0.8298306), wk = 0.0020000 k( 127) = ( 0.1000000 -0.7242124 1.0416682), wk = 0.0020000 k( 128) = ( 0.1000000 -0.7242124 -0.8648699), wk = 0.0020000 k( 129) = ( 0.1000000 -0.7242124 -0.6530324), wk = 0.0020000 k( 130) = ( 0.1000000 -0.7242124 -0.4411948), wk = 0.0020000 k( 131) = ( 0.1000000 -0.7242124 -0.2293572), wk = 0.0020000 k( 132) = ( 0.1000000 -0.7242124 -0.0175197), wk = 0.0020000 k( 133) = ( 0.1000000 -0.5359698 0.0971590), wk = 0.0020000 k( 134) = ( 0.1000000 -0.5359698 0.3089965), wk = 0.0020000 k( 135) = ( 0.1000000 -0.5359698 0.5208341), wk = 0.0020000 k( 136) = ( 0.1000000 -0.5359698 0.7326717), wk = 0.0020000 k( 137) = ( 0.1000000 -0.5359698 0.9445092), wk = 0.0020000 k( 138) = ( 0.1000000 -0.5359698 -0.9620289), wk = 0.0020000 k( 139) = ( 0.1000000 -0.5359698 -0.7501913), wk = 0.0020000 k( 140) = ( 0.1000000 -0.5359698 -0.5383538), wk = 0.0020000 k( 141) = ( 0.1000000 -0.5359698 -0.3265162), wk = 0.0020000 k( 142) = ( 0.1000000 -0.5359698 -0.1146786), wk = 0.0020000 k( 143) = ( 0.1000000 -0.3477271 -0.0000000), wk = 0.0020000 k( 144) = ( 0.1000000 -0.3477271 0.2118376), wk = 0.0020000 k( 145) = ( 0.1000000 -0.3477271 0.4236751), wk = 0.0020000 k( 146) = ( 0.1000000 -0.3477271 0.6355127), wk = 0.0020000 k( 147) = ( 0.1000000 -0.3477271 0.8473503), wk = 0.0020000 k( 148) = ( 0.1000000 -0.3477271 -1.0591879), wk = 0.0020000 k( 149) = ( 0.1000000 -0.3477271 -0.8473503), wk = 0.0020000 k( 150) = ( 0.1000000 -0.3477271 -0.6355127), wk = 0.0020000 k( 151) = ( 0.1000000 -0.3477271 -0.4236751), wk = 0.0020000 k( 152) = ( 0.1000000 -0.3477271 -0.2118376), wk = 0.0020000 k( 153) = ( 0.2000000 -0.3189689 -0.1943179), wk = 0.0020000 k( 154) = ( 0.2000000 -0.3189689 0.0175197), wk = 0.0020000 k( 155) = ( 0.2000000 -0.3189689 0.2293572), wk = 0.0020000 k( 156) = ( 0.2000000 -0.3189689 0.4411948), wk = 0.0020000 k( 157) = ( 0.2000000 -0.3189689 0.6530324), wk = 0.0020000 k( 158) = ( 0.2000000 -0.3189689 -1.2535058), wk = 0.0020000 k( 159) = ( 0.2000000 -0.3189689 -1.0416682), wk = 0.0020000 k( 160) = ( 0.2000000 -0.3189689 -0.8298306), wk = 0.0020000 k( 161) = ( 0.2000000 -0.3189689 -0.6179930), wk = 0.0020000 k( 162) = ( 0.2000000 -0.3189689 -0.4061555), wk = 0.0020000 k( 163) = ( 0.2000000 -0.1307263 -0.2914769), wk = 0.0020000 k( 164) = ( 0.2000000 -0.1307263 -0.0796393), wk = 0.0020000 k( 165) = ( 0.2000000 -0.1307263 0.1321983), wk = 0.0020000 k( 166) = ( 0.2000000 -0.1307263 0.3440359), wk = 0.0020000 k( 167) = ( 0.2000000 -0.1307263 0.5558734), wk = 0.0020000 k( 168) = ( 0.2000000 -0.1307263 -1.3506647), wk = 0.0020000 k( 169) = ( 0.2000000 -0.1307263 -1.1388271), wk = 0.0020000 k( 170) = ( 0.2000000 -0.1307263 -0.9269896), wk = 0.0020000 k( 171) = ( 0.2000000 -0.1307263 -0.7151520), wk = 0.0020000 k( 172) = ( 0.2000000 -0.1307263 -0.5033144), wk = 0.0020000 k( 173) = ( 0.2000000 0.0575164 -0.3886358), wk = 0.0020000 k( 174) = ( 0.2000000 0.0575164 -0.1767982), wk = 0.0020000 k( 175) = ( 0.2000000 0.0575164 0.0350393), wk = 0.0020000 k( 176) = ( 0.2000000 0.0575164 0.2468769), wk = 0.0020000 k( 177) = ( 0.2000000 0.0575164 0.4587145), wk = 0.0020000 k( 178) = ( 0.2000000 0.0575164 -1.4478237), wk = 0.0020000 k( 179) = ( 0.2000000 0.0575164 -1.2359861), wk = 0.0020000 k( 180) = ( 0.2000000 0.0575164 -1.0241485), wk = 0.0020000 k( 181) = ( 0.2000000 0.0575164 -0.8123109), wk = 0.0020000 k( 182) = ( 0.2000000 0.0575164 -0.6004734), wk = 0.0020000 k( 183) = ( 0.2000000 0.2457590 -0.4857948), wk = 0.0020000 k( 184) = ( 0.2000000 0.2457590 -0.2739572), wk = 0.0020000 k( 185) = ( 0.2000000 0.2457590 -0.0621196), wk = 0.0020000 k( 186) = ( 0.2000000 0.2457590 0.1497180), wk = 0.0020000 k( 187) = ( 0.2000000 0.2457590 0.3615555), wk = 0.0020000 k( 188) = ( 0.2000000 0.2457590 -1.5449826), wk = 0.0020000 k( 189) = ( 0.2000000 0.2457590 -1.3331450), wk = 0.0020000 k( 190) = ( 0.2000000 0.2457590 -1.1213075), wk = 0.0020000 k( 191) = ( 0.2000000 0.2457590 -0.9094699), wk = 0.0020000 k( 192) = ( 0.2000000 0.2457590 -0.6976323), wk = 0.0020000 k( 193) = ( 0.2000000 0.4340017 -0.5829537), wk = 0.0020000 k( 194) = ( 0.2000000 0.4340017 -0.3711161), wk = 0.0020000 k( 195) = ( 0.2000000 0.4340017 -0.1592786), wk = 0.0020000 k( 196) = ( 0.2000000 0.4340017 0.0525590), wk = 0.0020000 k( 197) = ( 0.2000000 0.4340017 0.2643966), wk = 0.0020000 k( 198) = ( 0.2000000 0.4340017 -1.6421416), wk = 0.0020000 k( 199) = ( 0.2000000 0.4340017 -1.4303040), wk = 0.0020000 k( 200) = ( 0.2000000 0.4340017 -1.2184664), wk = 0.0020000 k( 201) = ( 0.2000000 0.4340017 -1.0066288), wk = 0.0020000 k( 202) = ( 0.2000000 0.4340017 -0.7947913), wk = 0.0020000 k( 203) = ( 0.2000000 -1.2601822 0.2914769), wk = 0.0020000 k( 204) = ( 0.2000000 -1.2601822 0.5033144), wk = 0.0020000 k( 205) = ( 0.2000000 -1.2601822 0.7151520), wk = 0.0020000 k( 206) = ( 0.2000000 -1.2601822 0.9269896), wk = 0.0020000 k( 207) = ( 0.2000000 -1.2601822 1.1388271), wk = 0.0020000 k( 208) = ( 0.2000000 -1.2601822 -0.7677110), wk = 0.0020000 k( 209) = ( 0.2000000 -1.2601822 -0.5558734), wk = 0.0020000 k( 210) = ( 0.2000000 -1.2601822 -0.3440359), wk = 0.0020000 k( 211) = ( 0.2000000 -1.2601822 -0.1321983), wk = 0.0020000 k( 212) = ( 0.2000000 -1.2601822 0.0796393), wk = 0.0020000 k( 213) = ( 0.2000000 -1.0719395 0.1943179), wk = 0.0020000 k( 214) = ( 0.2000000 -1.0719395 0.4061555), wk = 0.0020000 k( 215) = ( 0.2000000 -1.0719395 0.6179930), wk = 0.0020000 k( 216) = ( 0.2000000 -1.0719395 0.8298306), wk = 0.0020000 k( 217) = ( 0.2000000 -1.0719395 1.0416682), wk = 0.0020000 k( 218) = ( 0.2000000 -1.0719395 -0.8648699), wk = 0.0020000 k( 219) = ( 0.2000000 -1.0719395 -0.6530324), wk = 0.0020000 k( 220) = ( 0.2000000 -1.0719395 -0.4411948), wk = 0.0020000 k( 221) = ( 0.2000000 -1.0719395 -0.2293572), wk = 0.0020000 k( 222) = ( 0.2000000 -1.0719395 -0.0175197), wk = 0.0020000 k( 223) = ( 0.2000000 -0.8836969 0.0971590), wk = 0.0020000 k( 224) = ( 0.2000000 -0.8836969 0.3089965), wk = 0.0020000 k( 225) = ( 0.2000000 -0.8836969 0.5208341), wk = 0.0020000 k( 226) = ( 0.2000000 -0.8836969 0.7326717), wk = 0.0020000 k( 227) = ( 0.2000000 -0.8836969 0.9445092), wk = 0.0020000 k( 228) = ( 0.2000000 -0.8836969 -0.9620289), wk = 0.0020000 k( 229) = ( 0.2000000 -0.8836969 -0.7501913), wk = 0.0020000 k( 230) = ( 0.2000000 -0.8836969 -0.5383538), wk = 0.0020000 k( 231) = ( 0.2000000 -0.8836969 -0.3265162), wk = 0.0020000 k( 232) = ( 0.2000000 -0.8836969 -0.1146786), wk = 0.0020000 k( 233) = ( 0.2000000 -0.6954542 -0.0000000), wk = 0.0020000 k( 234) = ( 0.2000000 -0.6954542 0.2118376), wk = 0.0020000 k( 235) = ( 0.2000000 -0.6954542 0.4236751), wk = 0.0020000 k( 236) = ( 0.2000000 -0.6954542 0.6355127), wk = 0.0020000 k( 237) = ( 0.2000000 -0.6954542 0.8473503), wk = 0.0020000 k( 238) = ( 0.2000000 -0.6954542 -1.0591879), wk = 0.0020000 k( 239) = ( 0.2000000 -0.6954542 -0.8473503), wk = 0.0020000 k( 240) = ( 0.2000000 -0.6954542 -0.6355127), wk = 0.0020000 k( 241) = ( 0.2000000 -0.6954542 -0.4236751), wk = 0.0020000 k( 242) = ( 0.2000000 -0.6954542 -0.2118376), wk = 0.0020000 k( 243) = ( 0.2000000 -0.5072116 -0.0971590), wk = 0.0020000 k( 244) = ( 0.2000000 -0.5072116 0.1146786), wk = 0.0020000 k( 245) = ( 0.2000000 -0.5072116 0.3265162), wk = 0.0020000 k( 246) = ( 0.2000000 -0.5072116 0.5383538), wk = 0.0020000 k( 247) = ( 0.2000000 -0.5072116 0.7501913), wk = 0.0020000 k( 248) = ( 0.2000000 -0.5072116 -1.1563468), wk = 0.0020000 k( 249) = ( 0.2000000 -0.5072116 -0.9445092), wk = 0.0020000 k( 250) = ( 0.2000000 -0.5072116 -0.7326717), wk = 0.0020000 k( 251) = ( 0.2000000 -0.5072116 -0.5208341), wk = 0.0020000 k( 252) = ( 0.2000000 -0.5072116 -0.3089965), wk = 0.0020000 k( 253) = ( 0.3000000 -0.4784534 -0.2914769), wk = 0.0020000 k( 254) = ( 0.3000000 -0.4784534 -0.0796393), wk = 0.0020000 k( 255) = ( 0.3000000 -0.4784534 0.1321983), wk = 0.0020000 k( 256) = ( 0.3000000 -0.4784534 0.3440359), wk = 0.0020000 k( 257) = ( 0.3000000 -0.4784534 0.5558734), wk = 0.0020000 k( 258) = ( 0.3000000 -0.4784534 -1.3506647), wk = 0.0020000 k( 259) = ( 0.3000000 -0.4784534 -1.1388271), wk = 0.0020000 k( 260) = ( 0.3000000 -0.4784534 -0.9269896), wk = 0.0020000 k( 261) = ( 0.3000000 -0.4784534 -0.7151520), wk = 0.0020000 k( 262) = ( 0.3000000 -0.4784534 -0.5033144), wk = 0.0020000 k( 263) = ( 0.3000000 -0.2902107 -0.3886358), wk = 0.0020000 k( 264) = ( 0.3000000 -0.2902107 -0.1767982), wk = 0.0020000 k( 265) = ( 0.3000000 -0.2902107 0.0350393), wk = 0.0020000 k( 266) = ( 0.3000000 -0.2902107 0.2468769), wk = 0.0020000 k( 267) = ( 0.3000000 -0.2902107 0.4587145), wk = 0.0020000 k( 268) = ( 0.3000000 -0.2902107 -1.4478237), wk = 0.0020000 k( 269) = ( 0.3000000 -0.2902107 -1.2359861), wk = 0.0020000 k( 270) = ( 0.3000000 -0.2902107 -1.0241485), wk = 0.0020000 k( 271) = ( 0.3000000 -0.2902107 -0.8123109), wk = 0.0020000 k( 272) = ( 0.3000000 -0.2902107 -0.6004734), wk = 0.0020000 k( 273) = ( 0.3000000 -0.1019681 -0.4857948), wk = 0.0020000 k( 274) = ( 0.3000000 -0.1019681 -0.2739572), wk = 0.0020000 k( 275) = ( 0.3000000 -0.1019681 -0.0621196), wk = 0.0020000 k( 276) = ( 0.3000000 -0.1019681 0.1497180), wk = 0.0020000 k( 277) = ( 0.3000000 -0.1019681 0.3615555), wk = 0.0020000 k( 278) = ( 0.3000000 -0.1019681 -1.5449826), wk = 0.0020000 k( 279) = ( 0.3000000 -0.1019681 -1.3331450), wk = 0.0020000 k( 280) = ( 0.3000000 -0.1019681 -1.1213075), wk = 0.0020000 k( 281) = ( 0.3000000 -0.1019681 -0.9094699), wk = 0.0020000 k( 282) = ( 0.3000000 -0.1019681 -0.6976323), wk = 0.0020000 k( 283) = ( 0.3000000 0.0862745 -0.5829537), wk = 0.0020000 k( 284) = ( 0.3000000 0.0862745 -0.3711161), wk = 0.0020000 k( 285) = ( 0.3000000 0.0862745 -0.1592786), wk = 0.0020000 k( 286) = ( 0.3000000 0.0862745 0.0525590), wk = 0.0020000 k( 287) = ( 0.3000000 0.0862745 0.2643966), wk = 0.0020000 k( 288) = ( 0.3000000 0.0862745 -1.6421416), wk = 0.0020000 k( 289) = ( 0.3000000 0.0862745 -1.4303040), wk = 0.0020000 k( 290) = ( 0.3000000 0.0862745 -1.2184664), wk = 0.0020000 k( 291) = ( 0.3000000 0.0862745 -1.0066288), wk = 0.0020000 k( 292) = ( 0.3000000 0.0862745 -0.7947913), wk = 0.0020000 k( 293) = ( 0.3000000 0.2745172 -0.6801127), wk = 0.0020000 k( 294) = ( 0.3000000 0.2745172 -0.4682751), wk = 0.0020000 k( 295) = ( 0.3000000 0.2745172 -0.2564375), wk = 0.0020000 k( 296) = ( 0.3000000 0.2745172 -0.0445999), wk = 0.0020000 k( 297) = ( 0.3000000 0.2745172 0.1672376), wk = 0.0020000 k( 298) = ( 0.3000000 0.2745172 -1.7393005), wk = 0.0020000 k( 299) = ( 0.3000000 0.2745172 -1.5274629), wk = 0.0020000 k( 300) = ( 0.3000000 0.2745172 -1.3156254), wk = 0.0020000 k( 301) = ( 0.3000000 0.2745172 -1.1037878), wk = 0.0020000 k( 302) = ( 0.3000000 0.2745172 -0.8919502), wk = 0.0020000 k( 303) = ( 0.3000000 -1.4196666 0.1943179), wk = 0.0020000 k( 304) = ( 0.3000000 -1.4196666 0.4061555), wk = 0.0020000 k( 305) = ( 0.3000000 -1.4196666 0.6179930), wk = 0.0020000 k( 306) = ( 0.3000000 -1.4196666 0.8298306), wk = 0.0020000 k( 307) = ( 0.3000000 -1.4196666 1.0416682), wk = 0.0020000 k( 308) = ( 0.3000000 -1.4196666 -0.8648699), wk = 0.0020000 k( 309) = ( 0.3000000 -1.4196666 -0.6530324), wk = 0.0020000 k( 310) = ( 0.3000000 -1.4196666 -0.4411948), wk = 0.0020000 k( 311) = ( 0.3000000 -1.4196666 -0.2293572), wk = 0.0020000 k( 312) = ( 0.3000000 -1.4196666 -0.0175197), wk = 0.0020000 k( 313) = ( 0.3000000 -1.2314240 0.0971590), wk = 0.0020000 k( 314) = ( 0.3000000 -1.2314240 0.3089965), wk = 0.0020000 k( 315) = ( 0.3000000 -1.2314240 0.5208341), wk = 0.0020000 k( 316) = ( 0.3000000 -1.2314240 0.7326717), wk = 0.0020000 k( 317) = ( 0.3000000 -1.2314240 0.9445092), wk = 0.0020000 k( 318) = ( 0.3000000 -1.2314240 -0.9620289), wk = 0.0020000 k( 319) = ( 0.3000000 -1.2314240 -0.7501913), wk = 0.0020000 k( 320) = ( 0.3000000 -1.2314240 -0.5383538), wk = 0.0020000 k( 321) = ( 0.3000000 -1.2314240 -0.3265162), wk = 0.0020000 k( 322) = ( 0.3000000 -1.2314240 -0.1146786), wk = 0.0020000 k( 323) = ( 0.3000000 -1.0431813 -0.0000000), wk = 0.0020000 k( 324) = ( 0.3000000 -1.0431813 0.2118376), wk = 0.0020000 k( 325) = ( 0.3000000 -1.0431813 0.4236751), wk = 0.0020000 k( 326) = ( 0.3000000 -1.0431813 0.6355127), wk = 0.0020000 k( 327) = ( 0.3000000 -1.0431813 0.8473503), wk = 0.0020000 k( 328) = ( 0.3000000 -1.0431813 -1.0591879), wk = 0.0020000 k( 329) = ( 0.3000000 -1.0431813 -0.8473503), wk = 0.0020000 k( 330) = ( 0.3000000 -1.0431813 -0.6355127), wk = 0.0020000 k( 331) = ( 0.3000000 -1.0431813 -0.4236751), wk = 0.0020000 k( 332) = ( 0.3000000 -1.0431813 -0.2118376), wk = 0.0020000 k( 333) = ( 0.3000000 -0.8549387 -0.0971590), wk = 0.0020000 k( 334) = ( 0.3000000 -0.8549387 0.1146786), wk = 0.0020000 k( 335) = ( 0.3000000 -0.8549387 0.3265162), wk = 0.0020000 k( 336) = ( 0.3000000 -0.8549387 0.5383538), wk = 0.0020000 k( 337) = ( 0.3000000 -0.8549387 0.7501913), wk = 0.0020000 k( 338) = ( 0.3000000 -0.8549387 -1.1563468), wk = 0.0020000 k( 339) = ( 0.3000000 -0.8549387 -0.9445092), wk = 0.0020000 k( 340) = ( 0.3000000 -0.8549387 -0.7326717), wk = 0.0020000 k( 341) = ( 0.3000000 -0.8549387 -0.5208341), wk = 0.0020000 k( 342) = ( 0.3000000 -0.8549387 -0.3089965), wk = 0.0020000 k( 343) = ( 0.3000000 -0.6666960 -0.1943179), wk = 0.0020000 k( 344) = ( 0.3000000 -0.6666960 0.0175197), wk = 0.0020000 k( 345) = ( 0.3000000 -0.6666960 0.2293572), wk = 0.0020000 k( 346) = ( 0.3000000 -0.6666960 0.4411948), wk = 0.0020000 k( 347) = ( 0.3000000 -0.6666960 0.6530324), wk = 0.0020000 k( 348) = ( 0.3000000 -0.6666960 -1.2535058), wk = 0.0020000 k( 349) = ( 0.3000000 -0.6666960 -1.0416682), wk = 0.0020000 k( 350) = ( 0.3000000 -0.6666960 -0.8298306), wk = 0.0020000 k( 351) = ( 0.3000000 -0.6666960 -0.6179930), wk = 0.0020000 k( 352) = ( 0.3000000 -0.6666960 -0.4061555), wk = 0.0020000 k( 353) = ( 0.4000000 -0.6379379 -0.3886358), wk = 0.0020000 k( 354) = ( 0.4000000 -0.6379379 -0.1767982), wk = 0.0020000 k( 355) = ( 0.4000000 -0.6379379 0.0350393), wk = 0.0020000 k( 356) = ( 0.4000000 -0.6379379 0.2468769), wk = 0.0020000 k( 357) = ( 0.4000000 -0.6379379 0.4587145), wk = 0.0020000 k( 358) = ( 0.4000000 -0.6379379 -1.4478237), wk = 0.0020000 k( 359) = ( 0.4000000 -0.6379379 -1.2359861), wk = 0.0020000 k( 360) = ( 0.4000000 -0.6379379 -1.0241485), wk = 0.0020000 k( 361) = ( 0.4000000 -0.6379379 -0.8123109), wk = 0.0020000 k( 362) = ( 0.4000000 -0.6379379 -0.6004734), wk = 0.0020000 k( 363) = ( 0.4000000 -0.4496952 -0.4857948), wk = 0.0020000 k( 364) = ( 0.4000000 -0.4496952 -0.2739572), wk = 0.0020000 k( 365) = ( 0.4000000 -0.4496952 -0.0621196), wk = 0.0020000 k( 366) = ( 0.4000000 -0.4496952 0.1497180), wk = 0.0020000 k( 367) = ( 0.4000000 -0.4496952 0.3615555), wk = 0.0020000 k( 368) = ( 0.4000000 -0.4496952 -1.5449826), wk = 0.0020000 k( 369) = ( 0.4000000 -0.4496952 -1.3331450), wk = 0.0020000 k( 370) = ( 0.4000000 -0.4496952 -1.1213075), wk = 0.0020000 k( 371) = ( 0.4000000 -0.4496952 -0.9094699), wk = 0.0020000 k( 372) = ( 0.4000000 -0.4496952 -0.6976323), wk = 0.0020000 k( 373) = ( 0.4000000 -0.2614526 -0.5829537), wk = 0.0020000 k( 374) = ( 0.4000000 -0.2614526 -0.3711161), wk = 0.0020000 k( 375) = ( 0.4000000 -0.2614526 -0.1592786), wk = 0.0020000 k( 376) = ( 0.4000000 -0.2614526 0.0525590), wk = 0.0020000 k( 377) = ( 0.4000000 -0.2614526 0.2643966), wk = 0.0020000 k( 378) = ( 0.4000000 -0.2614526 -1.6421416), wk = 0.0020000 k( 379) = ( 0.4000000 -0.2614526 -1.4303040), wk = 0.0020000 k( 380) = ( 0.4000000 -0.2614526 -1.2184664), wk = 0.0020000 k( 381) = ( 0.4000000 -0.2614526 -1.0066288), wk = 0.0020000 k( 382) = ( 0.4000000 -0.2614526 -0.7947913), wk = 0.0020000 k( 383) = ( 0.4000000 -0.0732099 -0.6801127), wk = 0.0020000 k( 384) = ( 0.4000000 -0.0732099 -0.4682751), wk = 0.0020000 k( 385) = ( 0.4000000 -0.0732099 -0.2564375), wk = 0.0020000 k( 386) = ( 0.4000000 -0.0732099 -0.0445999), wk = 0.0020000 k( 387) = ( 0.4000000 -0.0732099 0.1672376), wk = 0.0020000 k( 388) = ( 0.4000000 -0.0732099 -1.7393005), wk = 0.0020000 k( 389) = ( 0.4000000 -0.0732099 -1.5274629), wk = 0.0020000 k( 390) = ( 0.4000000 -0.0732099 -1.3156254), wk = 0.0020000 k( 391) = ( 0.4000000 -0.0732099 -1.1037878), wk = 0.0020000 k( 392) = ( 0.4000000 -0.0732099 -0.8919502), wk = 0.0020000 k( 393) = ( 0.4000000 0.1150327 -0.7772716), wk = 0.0020000 k( 394) = ( 0.4000000 0.1150327 -0.5654340), wk = 0.0020000 k( 395) = ( 0.4000000 0.1150327 -0.3535965), wk = 0.0020000 k( 396) = ( 0.4000000 0.1150327 -0.1417589), wk = 0.0020000 k( 397) = ( 0.4000000 0.1150327 0.0700787), wk = 0.0020000 k( 398) = ( 0.4000000 0.1150327 -1.8364595), wk = 0.0020000 k( 399) = ( 0.4000000 0.1150327 -1.6246219), wk = 0.0020000 k( 400) = ( 0.4000000 0.1150327 -1.4127843), wk = 0.0020000 k( 401) = ( 0.4000000 0.1150327 -1.2009467), wk = 0.0020000 k( 402) = ( 0.4000000 0.1150327 -0.9891092), wk = 0.0020000 k( 403) = ( 0.4000000 -1.5791511 0.0971590), wk = 0.0020000 k( 404) = ( 0.4000000 -1.5791511 0.3089965), wk = 0.0020000 k( 405) = ( 0.4000000 -1.5791511 0.5208341), wk = 0.0020000 k( 406) = ( 0.4000000 -1.5791511 0.7326717), wk = 0.0020000 k( 407) = ( 0.4000000 -1.5791511 0.9445092), wk = 0.0020000 k( 408) = ( 0.4000000 -1.5791511 -0.9620289), wk = 0.0020000 k( 409) = ( 0.4000000 -1.5791511 -0.7501913), wk = 0.0020000 k( 410) = ( 0.4000000 -1.5791511 -0.5383538), wk = 0.0020000 k( 411) = ( 0.4000000 -1.5791511 -0.3265162), wk = 0.0020000 k( 412) = ( 0.4000000 -1.5791511 -0.1146786), wk = 0.0020000 k( 413) = ( 0.4000000 -1.3909084 -0.0000000), wk = 0.0020000 k( 414) = ( 0.4000000 -1.3909084 0.2118376), wk = 0.0020000 k( 415) = ( 0.4000000 -1.3909084 0.4236751), wk = 0.0020000 k( 416) = ( 0.4000000 -1.3909084 0.6355127), wk = 0.0020000 k( 417) = ( 0.4000000 -1.3909084 0.8473503), wk = 0.0020000 k( 418) = ( 0.4000000 -1.3909084 -1.0591879), wk = 0.0020000 k( 419) = ( 0.4000000 -1.3909084 -0.8473503), wk = 0.0020000 k( 420) = ( 0.4000000 -1.3909084 -0.6355127), wk = 0.0020000 k( 421) = ( 0.4000000 -1.3909084 -0.4236751), wk = 0.0020000 k( 422) = ( 0.4000000 -1.3909084 -0.2118376), wk = 0.0020000 k( 423) = ( 0.4000000 -1.2026658 -0.0971590), wk = 0.0020000 k( 424) = ( 0.4000000 -1.2026658 0.1146786), wk = 0.0020000 k( 425) = ( 0.4000000 -1.2026658 0.3265162), wk = 0.0020000 k( 426) = ( 0.4000000 -1.2026658 0.5383538), wk = 0.0020000 k( 427) = ( 0.4000000 -1.2026658 0.7501913), wk = 0.0020000 k( 428) = ( 0.4000000 -1.2026658 -1.1563468), wk = 0.0020000 k( 429) = ( 0.4000000 -1.2026658 -0.9445092), wk = 0.0020000 k( 430) = ( 0.4000000 -1.2026658 -0.7326717), wk = 0.0020000 k( 431) = ( 0.4000000 -1.2026658 -0.5208341), wk = 0.0020000 k( 432) = ( 0.4000000 -1.2026658 -0.3089965), wk = 0.0020000 k( 433) = ( 0.4000000 -1.0144232 -0.1943179), wk = 0.0020000 k( 434) = ( 0.4000000 -1.0144232 0.0175197), wk = 0.0020000 k( 435) = ( 0.4000000 -1.0144232 0.2293572), wk = 0.0020000 k( 436) = ( 0.4000000 -1.0144232 0.4411948), wk = 0.0020000 k( 437) = ( 0.4000000 -1.0144232 0.6530324), wk = 0.0020000 k( 438) = ( 0.4000000 -1.0144232 -1.2535058), wk = 0.0020000 k( 439) = ( 0.4000000 -1.0144232 -1.0416682), wk = 0.0020000 k( 440) = ( 0.4000000 -1.0144232 -0.8298306), wk = 0.0020000 k( 441) = ( 0.4000000 -1.0144232 -0.6179930), wk = 0.0020000 k( 442) = ( 0.4000000 -1.0144232 -0.4061555), wk = 0.0020000 k( 443) = ( 0.4000000 -0.8261805 -0.2914769), wk = 0.0020000 k( 444) = ( 0.4000000 -0.8261805 -0.0796393), wk = 0.0020000 k( 445) = ( 0.4000000 -0.8261805 0.1321983), wk = 0.0020000 k( 446) = ( 0.4000000 -0.8261805 0.3440359), wk = 0.0020000 k( 447) = ( 0.4000000 -0.8261805 0.5558734), wk = 0.0020000 k( 448) = ( 0.4000000 -0.8261805 -1.3506647), wk = 0.0020000 k( 449) = ( 0.4000000 -0.8261805 -1.1388271), wk = 0.0020000 k( 450) = ( 0.4000000 -0.8261805 -0.9269896), wk = 0.0020000 k( 451) = ( 0.4000000 -0.8261805 -0.7151520), wk = 0.0020000 k( 452) = ( 0.4000000 -0.8261805 -0.5033144), wk = 0.0020000 k( 453) = ( -0.5000000 0.7974223 0.4857948), wk = 0.0010000 k( 454) = ( -0.5000000 0.7974223 0.6976323), wk = 0.0020000 k( 455) = ( -0.5000000 0.7974223 0.9094699), wk = 0.0020000 k( 456) = ( -0.5000000 0.7974223 1.1213075), wk = 0.0020000 k( 457) = ( -0.5000000 0.7974223 1.3331450), wk = 0.0020000 k( 458) = ( -0.5000000 0.7974223 -0.5733931), wk = 0.0010000 k( 459) = ( -0.5000000 0.9856650 0.3886358), wk = 0.0020000 k( 460) = ( -0.5000000 0.9856650 0.6004734), wk = 0.0020000 k( 461) = ( -0.5000000 0.9856650 0.8123109), wk = 0.0020000 k( 462) = ( -0.5000000 0.9856650 1.0241485), wk = 0.0020000 k( 463) = ( -0.5000000 0.9856650 1.2359861), wk = 0.0020000 k( 464) = ( -0.5000000 0.9856650 -0.6705520), wk = 0.0020000 k( 465) = ( -0.5000000 0.9856650 -0.4587145), wk = 0.0020000 k( 466) = ( -0.5000000 0.9856650 -0.2468769), wk = 0.0020000 k( 467) = ( -0.5000000 0.9856650 -0.0350393), wk = 0.0020000 k( 468) = ( -0.5000000 0.9856650 0.1767982), wk = 0.0020000 k( 469) = ( -0.5000000 1.1739076 0.2914769), wk = 0.0020000 k( 470) = ( -0.5000000 1.1739076 0.5033144), wk = 0.0020000 k( 471) = ( -0.5000000 1.1739076 0.7151520), wk = 0.0020000 k( 472) = ( -0.5000000 1.1739076 0.9269896), wk = 0.0020000 k( 473) = ( -0.5000000 1.1739076 1.1388271), wk = 0.0020000 k( 474) = ( -0.5000000 1.1739076 -0.7677110), wk = 0.0020000 k( 475) = ( -0.5000000 1.1739076 -0.5558734), wk = 0.0020000 k( 476) = ( -0.5000000 1.1739076 -0.3440359), wk = 0.0020000 k( 477) = ( -0.5000000 1.1739076 -0.1321983), wk = 0.0020000 k( 478) = ( -0.5000000 1.1739076 0.0796393), wk = 0.0020000 k( 479) = ( -0.5000000 1.3621503 0.1943179), wk = 0.0020000 k( 480) = ( -0.5000000 1.3621503 0.4061555), wk = 0.0020000 k( 481) = ( -0.5000000 1.3621503 0.6179930), wk = 0.0020000 k( 482) = ( -0.5000000 1.3621503 0.8298306), wk = 0.0020000 k( 483) = ( -0.5000000 1.3621503 1.0416682), wk = 0.0020000 k( 484) = ( -0.5000000 1.3621503 -0.8648699), wk = 0.0020000 k( 485) = ( -0.5000000 1.3621503 -0.6530324), wk = 0.0020000 k( 486) = ( -0.5000000 1.3621503 -0.4411948), wk = 0.0020000 k( 487) = ( -0.5000000 1.3621503 -0.2293572), wk = 0.0020000 k( 488) = ( -0.5000000 1.3621503 -0.0175197), wk = 0.0020000 k( 489) = ( -0.5000000 1.5503929 0.0971590), wk = 0.0020000 k( 490) = ( -0.5000000 1.5503929 0.3089965), wk = 0.0020000 k( 491) = ( -0.5000000 1.5503929 0.5208341), wk = 0.0020000 k( 492) = ( -0.5000000 1.5503929 0.7326717), wk = 0.0020000 k( 493) = ( -0.5000000 1.5503929 0.9445092), wk = 0.0020000 k( 494) = ( -0.5000000 1.5503929 -0.9620289), wk = 0.0020000 k( 495) = ( -0.5000000 1.5503929 -0.7501913), wk = 0.0020000 k( 496) = ( -0.5000000 1.5503929 -0.5383538), wk = 0.0020000 k( 497) = ( -0.5000000 1.5503929 -0.3265162), wk = 0.0020000 k( 498) = ( -0.5000000 1.5503929 -0.1146786), wk = 0.0020000 k( 499) = ( -0.5000000 -0.1437909 0.9715895), wk = 0.0010000 k( 500) = ( -0.5000000 -0.1437909 1.1834271), wk = 0.0020000 k( 501) = ( -0.5000000 -0.1437909 1.3952646), wk = 0.0020000 k( 502) = ( -0.5000000 -0.1437909 1.6071022), wk = 0.0020000 k( 503) = ( -0.5000000 -0.1437909 1.8189398), wk = 0.0020000 k( 504) = ( -0.5000000 -0.1437909 -0.0875983), wk = 0.0010000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0010000 k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0020000 k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0020000 k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0020000 k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0020000 k( 6) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0010000 k( 7) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0020000 k( 8) = ( 0.0000000 0.1000000 0.1000000), wk = 0.0020000 k( 9) = ( 0.0000000 0.1000000 0.2000000), wk = 0.0020000 k( 10) = ( 0.0000000 0.1000000 0.3000000), wk = 0.0020000 k( 11) = ( 0.0000000 0.1000000 0.4000000), wk = 0.0020000 k( 12) = ( 0.0000000 0.1000000 -0.5000000), wk = 0.0020000 k( 13) = ( 0.0000000 0.1000000 -0.4000000), wk = 0.0020000 k( 14) = ( 0.0000000 0.1000000 -0.3000000), wk = 0.0020000 k( 15) = ( 0.0000000 0.1000000 -0.2000000), wk = 0.0020000 k( 16) = ( 0.0000000 0.1000000 -0.1000000), wk = 0.0020000 k( 17) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0020000 k( 18) = ( 0.0000000 0.2000000 0.1000000), wk = 0.0020000 k( 19) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0020000 k( 20) = ( 0.0000000 0.2000000 0.3000000), wk = 0.0020000 k( 21) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0020000 k( 22) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0020000 k( 23) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0020000 k( 24) = ( 0.0000000 0.2000000 -0.3000000), wk = 0.0020000 k( 25) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0020000 k( 26) = ( 0.0000000 0.2000000 -0.1000000), wk = 0.0020000 k( 27) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0020000 k( 28) = ( 0.0000000 0.3000000 0.1000000), wk = 0.0020000 k( 29) = ( 0.0000000 0.3000000 0.2000000), wk = 0.0020000 k( 30) = ( 0.0000000 0.3000000 0.3000000), wk = 0.0020000 k( 31) = ( 0.0000000 0.3000000 0.4000000), wk = 0.0020000 k( 32) = ( 0.0000000 0.3000000 -0.5000000), wk = 0.0020000 k( 33) = ( 0.0000000 0.3000000 -0.4000000), wk = 0.0020000 k( 34) = ( 0.0000000 0.3000000 -0.3000000), wk = 0.0020000 k( 35) = ( 0.0000000 0.3000000 -0.2000000), wk = 0.0020000 k( 36) = ( 0.0000000 0.3000000 -0.1000000), wk = 0.0020000 k( 37) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0020000 k( 38) = ( 0.0000000 0.4000000 0.1000000), wk = 0.0020000 k( 39) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0020000 k( 40) = ( 0.0000000 0.4000000 0.3000000), wk = 0.0020000 k( 41) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0020000 k( 42) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0020000 k( 43) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0020000 k( 44) = ( 0.0000000 0.4000000 -0.3000000), wk = 0.0020000 k( 45) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0020000 k( 46) = ( 0.0000000 0.4000000 -0.1000000), wk = 0.0020000 k( 47) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0010000 k( 48) = ( 0.0000000 -0.5000000 0.1000000), wk = 0.0020000 k( 49) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0020000 k( 50) = ( 0.0000000 -0.5000000 0.3000000), wk = 0.0020000 k( 51) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0020000 k( 52) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0010000 k( 53) = ( 0.1000000 0.0000000 0.0000000), wk = 0.0020000 k( 54) = ( 0.1000000 0.0000000 0.1000000), wk = 0.0020000 k( 55) = ( 0.1000000 0.0000000 0.2000000), wk = 0.0020000 k( 56) = ( 0.1000000 0.0000000 0.3000000), wk = 0.0020000 k( 57) = ( 0.1000000 0.0000000 0.4000000), wk = 0.0020000 k( 58) = ( 0.1000000 0.0000000 -0.5000000), wk = 0.0020000 k( 59) = ( 0.1000000 0.0000000 -0.4000000), wk = 0.0020000 k( 60) = ( 0.1000000 0.0000000 -0.3000000), wk = 0.0020000 k( 61) = ( 0.1000000 0.0000000 -0.2000000), wk = 0.0020000 k( 62) = ( 0.1000000 0.0000000 -0.1000000), wk = 0.0020000 k( 63) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0020000 k( 64) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0020000 k( 65) = ( 0.1000000 0.1000000 0.2000000), wk = 0.0020000 k( 66) = ( 0.1000000 0.1000000 0.3000000), wk = 0.0020000 k( 67) = ( 0.1000000 0.1000000 0.4000000), wk = 0.0020000 k( 68) = ( 0.1000000 0.1000000 -0.5000000), wk = 0.0020000 k( 69) = ( 0.1000000 0.1000000 -0.4000000), wk = 0.0020000 k( 70) = ( 0.1000000 0.1000000 -0.3000000), wk = 0.0020000 k( 71) = ( 0.1000000 0.1000000 -0.2000000), wk = 0.0020000 k( 72) = ( 0.1000000 0.1000000 -0.1000000), wk = 0.0020000 k( 73) = ( 0.1000000 0.2000000 0.0000000), wk = 0.0020000 k( 74) = ( 0.1000000 0.2000000 0.1000000), wk = 0.0020000 k( 75) = ( 0.1000000 0.2000000 0.2000000), wk = 0.0020000 k( 76) = ( 0.1000000 0.2000000 0.3000000), wk = 0.0020000 k( 77) = ( 0.1000000 0.2000000 0.4000000), wk = 0.0020000 k( 78) = ( 0.1000000 0.2000000 -0.5000000), wk = 0.0020000 k( 79) = ( 0.1000000 0.2000000 -0.4000000), wk = 0.0020000 k( 80) = ( 0.1000000 0.2000000 -0.3000000), wk = 0.0020000 k( 81) = ( 0.1000000 0.2000000 -0.2000000), wk = 0.0020000 k( 82) = ( 0.1000000 0.2000000 -0.1000000), wk = 0.0020000 k( 83) = ( 0.1000000 0.3000000 0.0000000), wk = 0.0020000 k( 84) = ( 0.1000000 0.3000000 0.1000000), wk = 0.0020000 k( 85) = ( 0.1000000 0.3000000 0.2000000), wk = 0.0020000 k( 86) = ( 0.1000000 0.3000000 0.3000000), wk = 0.0020000 k( 87) = ( 0.1000000 0.3000000 0.4000000), wk = 0.0020000 k( 88) = ( 0.1000000 0.3000000 -0.5000000), wk = 0.0020000 k( 89) = ( 0.1000000 0.3000000 -0.4000000), wk = 0.0020000 k( 90) = ( 0.1000000 0.3000000 -0.3000000), wk = 0.0020000 k( 91) = ( 0.1000000 0.3000000 -0.2000000), wk = 0.0020000 k( 92) = ( 0.1000000 0.3000000 -0.1000000), wk = 0.0020000 k( 93) = ( 0.1000000 0.4000000 0.0000000), wk = 0.0020000 k( 94) = ( 0.1000000 0.4000000 0.1000000), wk = 0.0020000 k( 95) = ( 0.1000000 0.4000000 0.2000000), wk = 0.0020000 k( 96) = ( 0.1000000 0.4000000 0.3000000), wk = 0.0020000 k( 97) = ( 0.1000000 0.4000000 0.4000000), wk = 0.0020000 k( 98) = ( 0.1000000 0.4000000 -0.5000000), wk = 0.0020000 k( 99) = ( 0.1000000 0.4000000 -0.4000000), wk = 0.0020000 k( 100) = ( 0.1000000 0.4000000 -0.3000000), wk = 0.0020000 k( 101) = ( 0.1000000 0.4000000 -0.2000000), wk = 0.0020000 k( 102) = ( 0.1000000 0.4000000 -0.1000000), wk = 0.0020000 k( 103) = ( 0.1000000 -0.5000000 -0.0000000), wk = 0.0020000 k( 104) = ( 0.1000000 -0.5000000 0.1000000), wk = 0.0020000 k( 105) = ( 0.1000000 -0.5000000 0.2000000), wk = 0.0020000 k( 106) = ( 0.1000000 -0.5000000 0.3000000), wk = 0.0020000 k( 107) = ( 0.1000000 -0.5000000 0.4000000), wk = 0.0020000 k( 108) = ( 0.1000000 -0.5000000 -0.5000000), wk = 0.0020000 k( 109) = ( 0.1000000 -0.5000000 -0.4000000), wk = 0.0020000 k( 110) = ( 0.1000000 -0.5000000 -0.3000000), wk = 0.0020000 k( 111) = ( 0.1000000 -0.5000000 -0.2000000), wk = 0.0020000 k( 112) = ( 0.1000000 -0.5000000 -0.1000000), wk = 0.0020000 k( 113) = ( 0.1000000 -0.4000000 0.0000000), wk = 0.0020000 k( 114) = ( 0.1000000 -0.4000000 0.1000000), wk = 0.0020000 k( 115) = ( 0.1000000 -0.4000000 0.2000000), wk = 0.0020000 k( 116) = ( 0.1000000 -0.4000000 0.3000000), wk = 0.0020000 k( 117) = ( 0.1000000 -0.4000000 0.4000000), wk = 0.0020000 k( 118) = ( 0.1000000 -0.4000000 -0.5000000), wk = 0.0020000 k( 119) = ( 0.1000000 -0.4000000 -0.4000000), wk = 0.0020000 k( 120) = ( 0.1000000 -0.4000000 -0.3000000), wk = 0.0020000 k( 121) = ( 0.1000000 -0.4000000 -0.2000000), wk = 0.0020000 k( 122) = ( 0.1000000 -0.4000000 -0.1000000), wk = 0.0020000 k( 123) = ( 0.1000000 -0.3000000 -0.0000000), wk = 0.0020000 k( 124) = ( 0.1000000 -0.3000000 0.1000000), wk = 0.0020000 k( 125) = ( 0.1000000 -0.3000000 0.2000000), wk = 0.0020000 k( 126) = ( 0.1000000 -0.3000000 0.3000000), wk = 0.0020000 k( 127) = ( 0.1000000 -0.3000000 0.4000000), wk = 0.0020000 k( 128) = ( 0.1000000 -0.3000000 -0.5000000), wk = 0.0020000 k( 129) = ( 0.1000000 -0.3000000 -0.4000000), wk = 0.0020000 k( 130) = ( 0.1000000 -0.3000000 -0.3000000), wk = 0.0020000 k( 131) = ( 0.1000000 -0.3000000 -0.2000000), wk = 0.0020000 k( 132) = ( 0.1000000 -0.3000000 -0.1000000), wk = 0.0020000 k( 133) = ( 0.1000000 -0.2000000 0.0000000), wk = 0.0020000 k( 134) = ( 0.1000000 -0.2000000 0.1000000), wk = 0.0020000 k( 135) = ( 0.1000000 -0.2000000 0.2000000), wk = 0.0020000 k( 136) = ( 0.1000000 -0.2000000 0.3000000), wk = 0.0020000 k( 137) = ( 0.1000000 -0.2000000 0.4000000), wk = 0.0020000 k( 138) = ( 0.1000000 -0.2000000 -0.5000000), wk = 0.0020000 k( 139) = ( 0.1000000 -0.2000000 -0.4000000), wk = 0.0020000 k( 140) = ( 0.1000000 -0.2000000 -0.3000000), wk = 0.0020000 k( 141) = ( 0.1000000 -0.2000000 -0.2000000), wk = 0.0020000 k( 142) = ( 0.1000000 -0.2000000 -0.1000000), wk = 0.0020000 k( 143) = ( 0.1000000 -0.1000000 -0.0000000), wk = 0.0020000 k( 144) = ( 0.1000000 -0.1000000 0.1000000), wk = 0.0020000 k( 145) = ( 0.1000000 -0.1000000 0.2000000), wk = 0.0020000 k( 146) = ( 0.1000000 -0.1000000 0.3000000), wk = 0.0020000 k( 147) = ( 0.1000000 -0.1000000 0.4000000), wk = 0.0020000 k( 148) = ( 0.1000000 -0.1000000 -0.5000000), wk = 0.0020000 k( 149) = ( 0.1000000 -0.1000000 -0.4000000), wk = 0.0020000 k( 150) = ( 0.1000000 -0.1000000 -0.3000000), wk = 0.0020000 k( 151) = ( 0.1000000 -0.1000000 -0.2000000), wk = 0.0020000 k( 152) = ( 0.1000000 -0.1000000 -0.1000000), wk = 0.0020000 k( 153) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0020000 k( 154) = ( 0.2000000 0.0000000 0.1000000), wk = 0.0020000 k( 155) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0020000 k( 156) = ( 0.2000000 0.0000000 0.3000000), wk = 0.0020000 k( 157) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0020000 k( 158) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0020000 k( 159) = ( 0.2000000 0.0000000 -0.4000000), wk = 0.0020000 k( 160) = ( 0.2000000 0.0000000 -0.3000000), wk = 0.0020000 k( 161) = ( 0.2000000 0.0000000 -0.2000000), wk = 0.0020000 k( 162) = ( 0.2000000 0.0000000 -0.1000000), wk = 0.0020000 k( 163) = ( 0.2000000 0.1000000 0.0000000), wk = 0.0020000 k( 164) = ( 0.2000000 0.1000000 0.1000000), wk = 0.0020000 k( 165) = ( 0.2000000 0.1000000 0.2000000), wk = 0.0020000 k( 166) = ( 0.2000000 0.1000000 0.3000000), wk = 0.0020000 k( 167) = ( 0.2000000 0.1000000 0.4000000), wk = 0.0020000 k( 168) = ( 0.2000000 0.1000000 -0.5000000), wk = 0.0020000 k( 169) = ( 0.2000000 0.1000000 -0.4000000), wk = 0.0020000 k( 170) = ( 0.2000000 0.1000000 -0.3000000), wk = 0.0020000 k( 171) = ( 0.2000000 0.1000000 -0.2000000), wk = 0.0020000 k( 172) = ( 0.2000000 0.1000000 -0.1000000), wk = 0.0020000 k( 173) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0020000 k( 174) = ( 0.2000000 0.2000000 0.1000000), wk = 0.0020000 k( 175) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0020000 k( 176) = ( 0.2000000 0.2000000 0.3000000), wk = 0.0020000 k( 177) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0020000 k( 178) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0020000 k( 179) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0020000 k( 180) = ( 0.2000000 0.2000000 -0.3000000), wk = 0.0020000 k( 181) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0020000 k( 182) = ( 0.2000000 0.2000000 -0.1000000), wk = 0.0020000 k( 183) = ( 0.2000000 0.3000000 0.0000000), wk = 0.0020000 k( 184) = ( 0.2000000 0.3000000 0.1000000), wk = 0.0020000 k( 185) = ( 0.2000000 0.3000000 0.2000000), wk = 0.0020000 k( 186) = ( 0.2000000 0.3000000 0.3000000), wk = 0.0020000 k( 187) = ( 0.2000000 0.3000000 0.4000000), wk = 0.0020000 k( 188) = ( 0.2000000 0.3000000 -0.5000000), wk = 0.0020000 k( 189) = ( 0.2000000 0.3000000 -0.4000000), wk = 0.0020000 k( 190) = ( 0.2000000 0.3000000 -0.3000000), wk = 0.0020000 k( 191) = ( 0.2000000 0.3000000 -0.2000000), wk = 0.0020000 k( 192) = ( 0.2000000 0.3000000 -0.1000000), wk = 0.0020000 k( 193) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0020000 k( 194) = ( 0.2000000 0.4000000 0.1000000), wk = 0.0020000 k( 195) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0020000 k( 196) = ( 0.2000000 0.4000000 0.3000000), wk = 0.0020000 k( 197) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0020000 k( 198) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0020000 k( 199) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0020000 k( 200) = ( 0.2000000 0.4000000 -0.3000000), wk = 0.0020000 k( 201) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0020000 k( 202) = ( 0.2000000 0.4000000 -0.1000000), wk = 0.0020000 k( 203) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0020000 k( 204) = ( 0.2000000 -0.5000000 0.1000000), wk = 0.0020000 k( 205) = ( 0.2000000 -0.5000000 0.2000000), wk = 0.0020000 k( 206) = ( 0.2000000 -0.5000000 0.3000000), wk = 0.0020000 k( 207) = ( 0.2000000 -0.5000000 0.4000000), wk = 0.0020000 k( 208) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0020000 k( 209) = ( 0.2000000 -0.5000000 -0.4000000), wk = 0.0020000 k( 210) = ( 0.2000000 -0.5000000 -0.3000000), wk = 0.0020000 k( 211) = ( 0.2000000 -0.5000000 -0.2000000), wk = 0.0020000 k( 212) = ( 0.2000000 -0.5000000 -0.1000000), wk = 0.0020000 k( 213) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0020000 k( 214) = ( 0.2000000 -0.4000000 0.1000000), wk = 0.0020000 k( 215) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0020000 k( 216) = ( 0.2000000 -0.4000000 0.3000000), wk = 0.0020000 k( 217) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0020000 k( 218) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0020000 k( 219) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0020000 k( 220) = ( 0.2000000 -0.4000000 -0.3000000), wk = 0.0020000 k( 221) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0020000 k( 222) = ( 0.2000000 -0.4000000 -0.1000000), wk = 0.0020000 k( 223) = ( 0.2000000 -0.3000000 0.0000000), wk = 0.0020000 k( 224) = ( 0.2000000 -0.3000000 0.1000000), wk = 0.0020000 k( 225) = ( 0.2000000 -0.3000000 0.2000000), wk = 0.0020000 k( 226) = ( 0.2000000 -0.3000000 0.3000000), wk = 0.0020000 k( 227) = ( 0.2000000 -0.3000000 0.4000000), wk = 0.0020000 k( 228) = ( 0.2000000 -0.3000000 -0.5000000), wk = 0.0020000 k( 229) = ( 0.2000000 -0.3000000 -0.4000000), wk = 0.0020000 k( 230) = ( 0.2000000 -0.3000000 -0.3000000), wk = 0.0020000 k( 231) = ( 0.2000000 -0.3000000 -0.2000000), wk = 0.0020000 k( 232) = ( 0.2000000 -0.3000000 -0.1000000), wk = 0.0020000 k( 233) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0020000 k( 234) = ( 0.2000000 -0.2000000 0.1000000), wk = 0.0020000 k( 235) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0020000 k( 236) = ( 0.2000000 -0.2000000 0.3000000), wk = 0.0020000 k( 237) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0020000 k( 238) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0020000 k( 239) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0020000 k( 240) = ( 0.2000000 -0.2000000 -0.3000000), wk = 0.0020000 k( 241) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0020000 k( 242) = ( 0.2000000 -0.2000000 -0.1000000), wk = 0.0020000 k( 243) = ( 0.2000000 -0.1000000 0.0000000), wk = 0.0020000 k( 244) = ( 0.2000000 -0.1000000 0.1000000), wk = 0.0020000 k( 245) = ( 0.2000000 -0.1000000 0.2000000), wk = 0.0020000 k( 246) = ( 0.2000000 -0.1000000 0.3000000), wk = 0.0020000 k( 247) = ( 0.2000000 -0.1000000 0.4000000), wk = 0.0020000 k( 248) = ( 0.2000000 -0.1000000 -0.5000000), wk = 0.0020000 k( 249) = ( 0.2000000 -0.1000000 -0.4000000), wk = 0.0020000 k( 250) = ( 0.2000000 -0.1000000 -0.3000000), wk = 0.0020000 k( 251) = ( 0.2000000 -0.1000000 -0.2000000), wk = 0.0020000 k( 252) = ( 0.2000000 -0.1000000 -0.1000000), wk = 0.0020000 k( 253) = ( 0.3000000 0.0000000 -0.0000000), wk = 0.0020000 k( 254) = ( 0.3000000 0.0000000 0.1000000), wk = 0.0020000 k( 255) = ( 0.3000000 0.0000000 0.2000000), wk = 0.0020000 k( 256) = ( 0.3000000 0.0000000 0.3000000), wk = 0.0020000 k( 257) = ( 0.3000000 0.0000000 0.4000000), wk = 0.0020000 k( 258) = ( 0.3000000 0.0000000 -0.5000000), wk = 0.0020000 k( 259) = ( 0.3000000 0.0000000 -0.4000000), wk = 0.0020000 k( 260) = ( 0.3000000 0.0000000 -0.3000000), wk = 0.0020000 k( 261) = ( 0.3000000 0.0000000 -0.2000000), wk = 0.0020000 k( 262) = ( 0.3000000 0.0000000 -0.1000000), wk = 0.0020000 k( 263) = ( 0.3000000 0.1000000 0.0000000), wk = 0.0020000 k( 264) = ( 0.3000000 0.1000000 0.1000000), wk = 0.0020000 k( 265) = ( 0.3000000 0.1000000 0.2000000), wk = 0.0020000 k( 266) = ( 0.3000000 0.1000000 0.3000000), wk = 0.0020000 k( 267) = ( 0.3000000 0.1000000 0.4000000), wk = 0.0020000 k( 268) = ( 0.3000000 0.1000000 -0.5000000), wk = 0.0020000 k( 269) = ( 0.3000000 0.1000000 -0.4000000), wk = 0.0020000 k( 270) = ( 0.3000000 0.1000000 -0.3000000), wk = 0.0020000 k( 271) = ( 0.3000000 0.1000000 -0.2000000), wk = 0.0020000 k( 272) = ( 0.3000000 0.1000000 -0.1000000), wk = 0.0020000 k( 273) = ( 0.3000000 0.2000000 0.0000000), wk = 0.0020000 k( 274) = ( 0.3000000 0.2000000 0.1000000), wk = 0.0020000 k( 275) = ( 0.3000000 0.2000000 0.2000000), wk = 0.0020000 k( 276) = ( 0.3000000 0.2000000 0.3000000), wk = 0.0020000 k( 277) = ( 0.3000000 0.2000000 0.4000000), wk = 0.0020000 k( 278) = ( 0.3000000 0.2000000 -0.5000000), wk = 0.0020000 k( 279) = ( 0.3000000 0.2000000 -0.4000000), wk = 0.0020000 k( 280) = ( 0.3000000 0.2000000 -0.3000000), wk = 0.0020000 k( 281) = ( 0.3000000 0.2000000 -0.2000000), wk = 0.0020000 k( 282) = ( 0.3000000 0.2000000 -0.1000000), wk = 0.0020000 k( 283) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0020000 k( 284) = ( 0.3000000 0.3000000 0.1000000), wk = 0.0020000 k( 285) = ( 0.3000000 0.3000000 0.2000000), wk = 0.0020000 k( 286) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0020000 k( 287) = ( 0.3000000 0.3000000 0.4000000), wk = 0.0020000 k( 288) = ( 0.3000000 0.3000000 -0.5000000), wk = 0.0020000 k( 289) = ( 0.3000000 0.3000000 -0.4000000), wk = 0.0020000 k( 290) = ( 0.3000000 0.3000000 -0.3000000), wk = 0.0020000 k( 291) = ( 0.3000000 0.3000000 -0.2000000), wk = 0.0020000 k( 292) = ( 0.3000000 0.3000000 -0.1000000), wk = 0.0020000 k( 293) = ( 0.3000000 0.4000000 0.0000000), wk = 0.0020000 k( 294) = ( 0.3000000 0.4000000 0.1000000), wk = 0.0020000 k( 295) = ( 0.3000000 0.4000000 0.2000000), wk = 0.0020000 k( 296) = ( 0.3000000 0.4000000 0.3000000), wk = 0.0020000 k( 297) = ( 0.3000000 0.4000000 0.4000000), wk = 0.0020000 k( 298) = ( 0.3000000 0.4000000 -0.5000000), wk = 0.0020000 k( 299) = ( 0.3000000 0.4000000 -0.4000000), wk = 0.0020000 k( 300) = ( 0.3000000 0.4000000 -0.3000000), wk = 0.0020000 k( 301) = ( 0.3000000 0.4000000 -0.2000000), wk = 0.0020000 k( 302) = ( 0.3000000 0.4000000 -0.1000000), wk = 0.0020000 k( 303) = ( 0.3000000 -0.5000000 -0.0000000), wk = 0.0020000 k( 304) = ( 0.3000000 -0.5000000 0.1000000), wk = 0.0020000 k( 305) = ( 0.3000000 -0.5000000 0.2000000), wk = 0.0020000 k( 306) = ( 0.3000000 -0.5000000 0.3000000), wk = 0.0020000 k( 307) = ( 0.3000000 -0.5000000 0.4000000), wk = 0.0020000 k( 308) = ( 0.3000000 -0.5000000 -0.5000000), wk = 0.0020000 k( 309) = ( 0.3000000 -0.5000000 -0.4000000), wk = 0.0020000 k( 310) = ( 0.3000000 -0.5000000 -0.3000000), wk = 0.0020000 k( 311) = ( 0.3000000 -0.5000000 -0.2000000), wk = 0.0020000 k( 312) = ( 0.3000000 -0.5000000 -0.1000000), wk = 0.0020000 k( 313) = ( 0.3000000 -0.4000000 -0.0000000), wk = 0.0020000 k( 314) = ( 0.3000000 -0.4000000 0.1000000), wk = 0.0020000 k( 315) = ( 0.3000000 -0.4000000 0.2000000), wk = 0.0020000 k( 316) = ( 0.3000000 -0.4000000 0.3000000), wk = 0.0020000 k( 317) = ( 0.3000000 -0.4000000 0.4000000), wk = 0.0020000 k( 318) = ( 0.3000000 -0.4000000 -0.5000000), wk = 0.0020000 k( 319) = ( 0.3000000 -0.4000000 -0.4000000), wk = 0.0020000 k( 320) = ( 0.3000000 -0.4000000 -0.3000000), wk = 0.0020000 k( 321) = ( 0.3000000 -0.4000000 -0.2000000), wk = 0.0020000 k( 322) = ( 0.3000000 -0.4000000 -0.1000000), wk = 0.0020000 k( 323) = ( 0.3000000 -0.3000000 0.0000000), wk = 0.0020000 k( 324) = ( 0.3000000 -0.3000000 0.1000000), wk = 0.0020000 k( 325) = ( 0.3000000 -0.3000000 0.2000000), wk = 0.0020000 k( 326) = ( 0.3000000 -0.3000000 0.3000000), wk = 0.0020000 k( 327) = ( 0.3000000 -0.3000000 0.4000000), wk = 0.0020000 k( 328) = ( 0.3000000 -0.3000000 -0.5000000), wk = 0.0020000 k( 329) = ( 0.3000000 -0.3000000 -0.4000000), wk = 0.0020000 k( 330) = ( 0.3000000 -0.3000000 -0.3000000), wk = 0.0020000 k( 331) = ( 0.3000000 -0.3000000 -0.2000000), wk = 0.0020000 k( 332) = ( 0.3000000 -0.3000000 -0.1000000), wk = 0.0020000 k( 333) = ( 0.3000000 -0.2000000 0.0000000), wk = 0.0020000 k( 334) = ( 0.3000000 -0.2000000 0.1000000), wk = 0.0020000 k( 335) = ( 0.3000000 -0.2000000 0.2000000), wk = 0.0020000 k( 336) = ( 0.3000000 -0.2000000 0.3000000), wk = 0.0020000 k( 337) = ( 0.3000000 -0.2000000 0.4000000), wk = 0.0020000 k( 338) = ( 0.3000000 -0.2000000 -0.5000000), wk = 0.0020000 k( 339) = ( 0.3000000 -0.2000000 -0.4000000), wk = 0.0020000 k( 340) = ( 0.3000000 -0.2000000 -0.3000000), wk = 0.0020000 k( 341) = ( 0.3000000 -0.2000000 -0.2000000), wk = 0.0020000 k( 342) = ( 0.3000000 -0.2000000 -0.1000000), wk = 0.0020000 k( 343) = ( 0.3000000 -0.1000000 -0.0000000), wk = 0.0020000 k( 344) = ( 0.3000000 -0.1000000 0.1000000), wk = 0.0020000 k( 345) = ( 0.3000000 -0.1000000 0.2000000), wk = 0.0020000 k( 346) = ( 0.3000000 -0.1000000 0.3000000), wk = 0.0020000 k( 347) = ( 0.3000000 -0.1000000 0.4000000), wk = 0.0020000 k( 348) = ( 0.3000000 -0.1000000 -0.5000000), wk = 0.0020000 k( 349) = ( 0.3000000 -0.1000000 -0.4000000), wk = 0.0020000 k( 350) = ( 0.3000000 -0.1000000 -0.3000000), wk = 0.0020000 k( 351) = ( 0.3000000 -0.1000000 -0.2000000), wk = 0.0020000 k( 352) = ( 0.3000000 -0.1000000 -0.1000000), wk = 0.0020000 k( 353) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0020000 k( 354) = ( 0.4000000 0.0000000 0.1000000), wk = 0.0020000 k( 355) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0020000 k( 356) = ( 0.4000000 0.0000000 0.3000000), wk = 0.0020000 k( 357) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0020000 k( 358) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0020000 k( 359) = ( 0.4000000 0.0000000 -0.4000000), wk = 0.0020000 k( 360) = ( 0.4000000 0.0000000 -0.3000000), wk = 0.0020000 k( 361) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0020000 k( 362) = ( 0.4000000 0.0000000 -0.1000000), wk = 0.0020000 k( 363) = ( 0.4000000 0.1000000 0.0000000), wk = 0.0020000 k( 364) = ( 0.4000000 0.1000000 0.1000000), wk = 0.0020000 k( 365) = ( 0.4000000 0.1000000 0.2000000), wk = 0.0020000 k( 366) = ( 0.4000000 0.1000000 0.3000000), wk = 0.0020000 k( 367) = ( 0.4000000 0.1000000 0.4000000), wk = 0.0020000 k( 368) = ( 0.4000000 0.1000000 -0.5000000), wk = 0.0020000 k( 369) = ( 0.4000000 0.1000000 -0.4000000), wk = 0.0020000 k( 370) = ( 0.4000000 0.1000000 -0.3000000), wk = 0.0020000 k( 371) = ( 0.4000000 0.1000000 -0.2000000), wk = 0.0020000 k( 372) = ( 0.4000000 0.1000000 -0.1000000), wk = 0.0020000 k( 373) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0020000 k( 374) = ( 0.4000000 0.2000000 0.1000000), wk = 0.0020000 k( 375) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0020000 k( 376) = ( 0.4000000 0.2000000 0.3000000), wk = 0.0020000 k( 377) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0020000 k( 378) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0020000 k( 379) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0020000 k( 380) = ( 0.4000000 0.2000000 -0.3000000), wk = 0.0020000 k( 381) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0020000 k( 382) = ( 0.4000000 0.2000000 -0.1000000), wk = 0.0020000 k( 383) = ( 0.4000000 0.3000000 0.0000000), wk = 0.0020000 k( 384) = ( 0.4000000 0.3000000 0.1000000), wk = 0.0020000 k( 385) = ( 0.4000000 0.3000000 0.2000000), wk = 0.0020000 k( 386) = ( 0.4000000 0.3000000 0.3000000), wk = 0.0020000 k( 387) = ( 0.4000000 0.3000000 0.4000000), wk = 0.0020000 k( 388) = ( 0.4000000 0.3000000 -0.5000000), wk = 0.0020000 k( 389) = ( 0.4000000 0.3000000 -0.4000000), wk = 0.0020000 k( 390) = ( 0.4000000 0.3000000 -0.3000000), wk = 0.0020000 k( 391) = ( 0.4000000 0.3000000 -0.2000000), wk = 0.0020000 k( 392) = ( 0.4000000 0.3000000 -0.1000000), wk = 0.0020000 k( 393) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0020000 k( 394) = ( 0.4000000 0.4000000 0.1000000), wk = 0.0020000 k( 395) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0020000 k( 396) = ( 0.4000000 0.4000000 0.3000000), wk = 0.0020000 k( 397) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0020000 k( 398) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0020000 k( 399) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0020000 k( 400) = ( 0.4000000 0.4000000 -0.3000000), wk = 0.0020000 k( 401) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0020000 k( 402) = ( 0.4000000 0.4000000 -0.1000000), wk = 0.0020000 k( 403) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0020000 k( 404) = ( 0.4000000 -0.5000000 0.1000000), wk = 0.0020000 k( 405) = ( 0.4000000 -0.5000000 0.2000000), wk = 0.0020000 k( 406) = ( 0.4000000 -0.5000000 0.3000000), wk = 0.0020000 k( 407) = ( 0.4000000 -0.5000000 0.4000000), wk = 0.0020000 k( 408) = ( 0.4000000 -0.5000000 -0.5000000), wk = 0.0020000 k( 409) = ( 0.4000000 -0.5000000 -0.4000000), wk = 0.0020000 k( 410) = ( 0.4000000 -0.5000000 -0.3000000), wk = 0.0020000 k( 411) = ( 0.4000000 -0.5000000 -0.2000000), wk = 0.0020000 k( 412) = ( 0.4000000 -0.5000000 -0.1000000), wk = 0.0020000 k( 413) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0020000 k( 414) = ( 0.4000000 -0.4000000 0.1000000), wk = 0.0020000 k( 415) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0020000 k( 416) = ( 0.4000000 -0.4000000 0.3000000), wk = 0.0020000 k( 417) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0020000 k( 418) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0020000 k( 419) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0020000 k( 420) = ( 0.4000000 -0.4000000 -0.3000000), wk = 0.0020000 k( 421) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0020000 k( 422) = ( 0.4000000 -0.4000000 -0.1000000), wk = 0.0020000 k( 423) = ( 0.4000000 -0.3000000 0.0000000), wk = 0.0020000 k( 424) = ( 0.4000000 -0.3000000 0.1000000), wk = 0.0020000 k( 425) = ( 0.4000000 -0.3000000 0.2000000), wk = 0.0020000 k( 426) = ( 0.4000000 -0.3000000 0.3000000), wk = 0.0020000 k( 427) = ( 0.4000000 -0.3000000 0.4000000), wk = 0.0020000 k( 428) = ( 0.4000000 -0.3000000 -0.5000000), wk = 0.0020000 k( 429) = ( 0.4000000 -0.3000000 -0.4000000), wk = 0.0020000 k( 430) = ( 0.4000000 -0.3000000 -0.3000000), wk = 0.0020000 k( 431) = ( 0.4000000 -0.3000000 -0.2000000), wk = 0.0020000 k( 432) = ( 0.4000000 -0.3000000 -0.1000000), wk = 0.0020000 k( 433) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0020000 k( 434) = ( 0.4000000 -0.2000000 0.1000000), wk = 0.0020000 k( 435) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0020000 k( 436) = ( 0.4000000 -0.2000000 0.3000000), wk = 0.0020000 k( 437) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0020000 k( 438) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0020000 k( 439) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0020000 k( 440) = ( 0.4000000 -0.2000000 -0.3000000), wk = 0.0020000 k( 441) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0020000 k( 442) = ( 0.4000000 -0.2000000 -0.1000000), wk = 0.0020000 k( 443) = ( 0.4000000 -0.1000000 0.0000000), wk = 0.0020000 k( 444) = ( 0.4000000 -0.1000000 0.1000000), wk = 0.0020000 k( 445) = ( 0.4000000 -0.1000000 0.2000000), wk = 0.0020000 k( 446) = ( 0.4000000 -0.1000000 0.3000000), wk = 0.0020000 k( 447) = ( 0.4000000 -0.1000000 0.4000000), wk = 0.0020000 k( 448) = ( 0.4000000 -0.1000000 -0.5000000), wk = 0.0020000 k( 449) = ( 0.4000000 -0.1000000 -0.4000000), wk = 0.0020000 k( 450) = ( 0.4000000 -0.1000000 -0.3000000), wk = 0.0020000 k( 451) = ( 0.4000000 -0.1000000 -0.2000000), wk = 0.0020000 k( 452) = ( 0.4000000 -0.1000000 -0.1000000), wk = 0.0020000 k( 453) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0010000 k( 454) = ( -0.5000000 0.0000000 0.1000000), wk = 0.0020000 k( 455) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0020000 k( 456) = ( -0.5000000 0.0000000 0.3000000), wk = 0.0020000 k( 457) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0020000 k( 458) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0010000 k( 459) = ( -0.5000000 0.1000000 0.0000000), wk = 0.0020000 k( 460) = ( -0.5000000 0.1000000 0.1000000), wk = 0.0020000 k( 461) = ( -0.5000000 0.1000000 0.2000000), wk = 0.0020000 k( 462) = ( -0.5000000 0.1000000 0.3000000), wk = 0.0020000 k( 463) = ( -0.5000000 0.1000000 0.4000000), wk = 0.0020000 k( 464) = ( -0.5000000 0.1000000 -0.5000000), wk = 0.0020000 k( 465) = ( -0.5000000 0.1000000 -0.4000000), wk = 0.0020000 k( 466) = ( -0.5000000 0.1000000 -0.3000000), wk = 0.0020000 k( 467) = ( -0.5000000 0.1000000 -0.2000000), wk = 0.0020000 k( 468) = ( -0.5000000 0.1000000 -0.1000000), wk = 0.0020000 k( 469) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0020000 k( 470) = ( -0.5000000 0.2000000 0.1000000), wk = 0.0020000 k( 471) = ( -0.5000000 0.2000000 0.2000000), wk = 0.0020000 k( 472) = ( -0.5000000 0.2000000 0.3000000), wk = 0.0020000 k( 473) = ( -0.5000000 0.2000000 0.4000000), wk = 0.0020000 k( 474) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0020000 k( 475) = ( -0.5000000 0.2000000 -0.4000000), wk = 0.0020000 k( 476) = ( -0.5000000 0.2000000 -0.3000000), wk = 0.0020000 k( 477) = ( -0.5000000 0.2000000 -0.2000000), wk = 0.0020000 k( 478) = ( -0.5000000 0.2000000 -0.1000000), wk = 0.0020000 k( 479) = ( -0.5000000 0.3000000 0.0000000), wk = 0.0020000 k( 480) = ( -0.5000000 0.3000000 0.1000000), wk = 0.0020000 k( 481) = ( -0.5000000 0.3000000 0.2000000), wk = 0.0020000 k( 482) = ( -0.5000000 0.3000000 0.3000000), wk = 0.0020000 k( 483) = ( -0.5000000 0.3000000 0.4000000), wk = 0.0020000 k( 484) = ( -0.5000000 0.3000000 -0.5000000), wk = 0.0020000 k( 485) = ( -0.5000000 0.3000000 -0.4000000), wk = 0.0020000 k( 486) = ( -0.5000000 0.3000000 -0.3000000), wk = 0.0020000 k( 487) = ( -0.5000000 0.3000000 -0.2000000), wk = 0.0020000 k( 488) = ( -0.5000000 0.3000000 -0.1000000), wk = 0.0020000 k( 489) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0020000 k( 490) = ( -0.5000000 0.4000000 0.1000000), wk = 0.0020000 k( 491) = ( -0.5000000 0.4000000 0.2000000), wk = 0.0020000 k( 492) = ( -0.5000000 0.4000000 0.3000000), wk = 0.0020000 k( 493) = ( -0.5000000 0.4000000 0.4000000), wk = 0.0020000 k( 494) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0020000 k( 495) = ( -0.5000000 0.4000000 -0.4000000), wk = 0.0020000 k( 496) = ( -0.5000000 0.4000000 -0.3000000), wk = 0.0020000 k( 497) = ( -0.5000000 0.4000000 -0.2000000), wk = 0.0020000 k( 498) = ( -0.5000000 0.4000000 -0.1000000), wk = 0.0020000 k( 499) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0010000 k( 500) = ( -0.5000000 -0.5000000 0.1000000), wk = 0.0020000 k( 501) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0020000 k( 502) = ( -0.5000000 -0.5000000 0.3000000), wk = 0.0020000 k( 503) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0020000 k( 504) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0010000 Dense grid: 74329 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 18745 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 158, 30) NL pseudopotentials 0.08 Mb ( 79, 70) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.02 Mb ( 2323) G-vector shells 0.01 Mb ( 1911) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.29 Mb ( 158, 120) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 0.06 Mb ( 70, 2, 30) Arrays for rho mixing 2.97 Mb ( 24300, 8) Initial potential from superposition of free atoms starting charge 21.99952, renormalised to 22.00000 Starting wfc are 46 randomized atomic wfcs total cpu time spent up to now is 22.8 secs per-process dynamical memory: 83.9 Mb Self-consistent Calculation iteration # 1 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 72.7 secs total energy = -129.36800801 Ry Harris-Foulkes estimate = -129.68304323 Ry estimated scf accuracy < 0.80741174 Ry iteration # 2 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.67E-03, avg # of iterations = 2.0 total cpu time spent up to now is 114.3 secs total energy = -129.45919240 Ry Harris-Foulkes estimate = -129.47936468 Ry estimated scf accuracy < 0.06665324 Ry iteration # 3 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.03E-04, avg # of iterations = 5.1 total cpu time spent up to now is 181.9 secs total energy = -129.49682355 Ry Harris-Foulkes estimate = -129.49991035 Ry estimated scf accuracy < 0.01676563 Ry iteration # 4 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.62E-05, avg # of iterations = 2.4 total cpu time spent up to now is 221.7 secs total energy = -129.49813004 Ry Harris-Foulkes estimate = -129.49860859 Ry estimated scf accuracy < 0.00421214 Ry iteration # 5 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.91E-05, avg # of iterations = 2.7 total cpu time spent up to now is 261.3 secs total energy = -129.49836265 Ry Harris-Foulkes estimate = -129.49845284 Ry estimated scf accuracy < 0.00025417 Ry iteration # 6 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-06, avg # of iterations = 5.0 total cpu time spent up to now is 324.3 secs total energy = -129.49849053 Ry Harris-Foulkes estimate = -129.49849687 Ry estimated scf accuracy < 0.00004580 Ry iteration # 7 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.08E-07, avg # of iterations = 2.1 total cpu time spent up to now is 362.8 secs total energy = -129.49849777 Ry Harris-Foulkes estimate = -129.49849511 Ry estimated scf accuracy < 0.00000740 Ry iteration # 8 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.36E-08, avg # of iterations = 3.9 total cpu time spent up to now is 416.5 secs total energy = -129.49850325 Ry Harris-Foulkes estimate = -129.49850236 Ry estimated scf accuracy < 0.00000459 Ry iteration # 9 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 2.0 total cpu time spent up to now is 457.1 secs total energy = -129.49850514 Ry Harris-Foulkes estimate = -129.49850382 Ry estimated scf accuracy < 0.00000040 Ry iteration # 10 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.81E-09, avg # of iterations = 3.2 total cpu time spent up to now is 503.0 secs total energy = -129.49850579 Ry Harris-Foulkes estimate = -129.49850522 Ry estimated scf accuracy < 0.00000014 Ry iteration # 11 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.16E-10, avg # of iterations = 4.5 total cpu time spent up to now is 558.4 secs total energy = -129.49850614 Ry Harris-Foulkes estimate = -129.49850587 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.71E-10, avg # of iterations = 3.0 total cpu time spent up to now is 604.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2323 PWs) bands (ev): -90.7420 -90.7420 -90.5594 -90.5594 -89.3207 -89.3207 -8.1570 -8.1570 -6.0207 -6.0207 0.6930 0.6930 7.0288 7.0288 7.0400 7.0400 7.7465 7.7465 8.1831 8.1831 8.1954 8.1954 14.1059 14.1059 15.9640 15.9640 16.5322 16.5322 16.5339 16.5339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2118 ( 2338 PWs) bands (ev): -90.7419 -90.7419 -90.5594 -90.5594 -89.3207 -89.3207 -8.0141 -8.0141 -5.9382 -5.9382 0.8772 0.8772 6.3387 6.3396 6.8154 6.8155 7.4994 7.5061 7.6955 7.7013 7.9319 7.9320 14.5108 14.5109 16.0947 16.0948 16.6044 16.6056 16.9930 16.9930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4237 ( 2335 PWs) bands (ev): -90.7417 -90.7417 -90.5592 -90.5592 -89.3205 -89.3205 -7.5991 -7.5991 -5.7146 -5.7146 1.4084 1.4085 4.7767 4.7771 6.1151 6.1166 6.3075 6.3075 7.3399 7.3401 7.3947 7.3954 15.0595 15.0597 15.6031 15.6034 17.4918 17.4943 18.0585 18.0585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6355 ( 2328 PWs) bands (ev): -90.7415 -90.7415 -90.5591 -90.5591 -89.3202 -89.3202 -6.9629 -6.9629 -5.4373 -5.4373 2.1150 2.1155 3.2225 3.2229 4.6585 4.6591 5.7751 5.7751 6.7211 6.7211 6.8504 6.8508 14.5661 14.5661 15.5120 15.5121 17.8948 17.8966 18.3636 18.3640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8474 ( 2347 PWs) bands (ev): -90.7413 -90.7413 -90.5589 -90.5589 -89.3200 -89.3200 -6.2306 -6.2306 -5.2879 -5.2879 1.5695 1.5698 3.3558 3.3563 3.7543 3.7546 5.4001 5.4001 6.0139 6.0143 6.2815 6.2815 13.9464 13.9465 15.0409 15.0409 18.2971 18.2984 18.4160 18.4165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-1.0592 ( 2346 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.7541 -5.7541 -5.3819 -5.3819 1.1111 1.1111 3.0620 3.0620 4.5311 4.5311 5.1670 5.1670 5.2675 5.2675 6.1245 6.1245 13.6878 13.6878 14.8068 14.8068 18.4043 18.4043 18.5736 18.5736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1882-0.0972 ( 2338 PWs) bands (ev): -90.7419 -90.7419 -90.5594 -90.5594 -89.3207 -89.3207 -8.0141 -8.0141 -5.9382 -5.9382 0.8772 0.8772 6.3387 6.3396 6.8154 6.8155 7.4994 7.5061 7.6955 7.7013 7.9319 7.9320 14.5108 14.5109 16.0947 16.0948 16.6044 16.6056 16.9930 16.9930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1882 0.1147 ( 2342 PWs) bands (ev): -90.7419 -90.7419 -90.5594 -90.5594 -89.3207 -89.3207 -8.0044 -8.0044 -5.9606 -5.9606 0.9245 0.9245 6.4031 6.4043 6.7442 6.7442 7.2765 7.2802 7.7699 7.7723 8.0304 8.0304 14.5284 14.5285 16.0693 16.0693 16.6832 16.6845 16.9621 16.9621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1882 0.3265 ( 2336 PWs) bands (ev): -90.7418 -90.7418 -90.5593 -90.5593 -89.3205 -89.3205 -7.7162 -7.7162 -5.8247 -5.8247 1.3231 1.3232 5.3577 5.3585 6.1545 6.1558 6.5271 6.5282 7.3048 7.3065 7.7463 7.7482 15.0436 15.0439 16.0198 16.0202 16.7928 16.7936 17.8281 17.8292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1882 0.5384 ( 2332 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -7.1811 -7.1811 -5.5766 -5.5766 1.9901 1.9903 3.8689 3.8693 5.0774 5.0793 5.8087 5.8095 6.4809 6.4813 7.3245 7.3260 15.2356 15.2365 15.6786 15.6795 17.6063 17.6076 18.2184 18.2201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1882 0.7502 ( 2337 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.4828 -6.4828 -5.3408 -5.3408 2.0460 2.0466 3.2484 3.2492 4.0722 4.0740 5.2016 5.2027 5.8191 5.8206 6.6895 6.6912 14.6076 14.6089 15.3227 15.3237 18.0271 18.0284 18.5382 18.5404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1882-1.1563 ( 2360 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8231 -5.8231 -5.3146 -5.3146 1.2926 1.2928 3.1376 3.1387 4.4108 4.4111 4.8177 4.8204 5.2453 5.2510 6.0994 6.1026 14.0904 14.0915 15.0988 15.0998 18.0868 18.0879 18.8132 18.8155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1882-0.9445 ( 2349 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8740 -5.8740 -5.2529 -5.2529 1.3433 1.3435 3.1589 3.1603 4.0427 4.0433 4.7859 4.7868 5.4129 5.4165 6.2607 6.2634 14.0880 14.0889 15.3012 15.3020 17.9823 17.9837 18.6449 18.6459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1882-0.7327 ( 2335 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.5382 -6.5382 -5.2541 -5.2540 2.1827 2.1836 2.9936 2.9948 3.9391 3.9407 5.0500 5.0508 5.9452 5.9466 6.9715 6.9727 14.5529 14.5536 15.8490 15.8495 17.6714 17.6729 18.4158 18.4165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1882-0.5208 ( 2332 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -7.2255 -7.2255 -5.4914 -5.4914 1.8391 1.8393 3.8752 3.8755 5.1213 5.1238 5.6113 5.6129 6.5758 6.5765 7.5536 7.5547 15.2388 15.2394 15.8399 15.8401 17.6028 17.6044 18.0526 18.0539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1882-0.3090 ( 2339 PWs) bands (ev): -90.7418 -90.7418 -90.5593 -90.5593 -89.3205 -89.3205 -7.7446 -7.7446 -5.7631 -5.7631 1.1933 1.1933 5.3663 5.3670 6.2187 6.2202 6.5502 6.5516 7.2757 7.2765 7.8445 7.8459 15.0441 15.0444 15.9761 15.9764 16.7767 16.7776 17.7609 17.7619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3765-0.1943 ( 2335 PWs) bands (ev): -90.7417 -90.7417 -90.5592 -90.5592 -89.3205 -89.3205 -7.5991 -7.5991 -5.7146 -5.7146 1.4084 1.4085 4.7767 4.7771 6.1151 6.1166 6.3075 6.3075 7.3399 7.3401 7.3947 7.3954 15.0595 15.0597 15.6031 15.6034 17.4918 17.4943 18.0585 18.0585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3765 0.0175 ( 2336 PWs) bands (ev): -90.7418 -90.7418 -90.5593 -90.5593 -89.3205 -89.3205 -7.7162 -7.7162 -5.8247 -5.8247 1.3231 1.3232 5.3577 5.3585 6.1545 6.1558 6.5271 6.5282 7.3048 7.3065 7.7463 7.7482 15.0436 15.0439 16.0198 16.0202 16.7928 16.7936 17.8281 17.8292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3765 0.2294 ( 2336 PWs) bands (ev): -90.7417 -90.7417 -90.5592 -90.5592 -89.3205 -89.3205 -7.5632 -7.5632 -5.7883 -5.7883 1.5763 1.5763 4.8204 4.8209 5.7781 5.7795 6.0860 6.0860 7.5472 7.5480 7.6564 7.6565 14.7318 14.7319 15.6786 15.6791 17.6024 17.6048 17.8138 17.8138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3765 0.4412 ( 2336 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -7.1583 -7.1583 -5.6170 -5.6170 2.1080 2.1083 3.8119 3.8122 4.9101 4.9119 5.5178 5.5186 6.9025 6.9050 7.5036 7.5062 14.5844 14.5846 15.9677 15.9680 17.5531 17.5544 18.1250 18.1270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3765 0.6530 ( 2338 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.5608 -6.5608 -5.3812 -5.3812 2.5378 2.5391 2.9517 2.9531 4.0956 4.0983 4.8850 4.8854 5.8895 5.8919 7.0852 7.0874 14.4382 14.4394 15.9968 15.9976 17.6516 17.6526 18.3600 18.3624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3765-1.2535 ( 2347 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9064 -5.9064 -5.2310 -5.2310 1.7856 1.7860 2.8351 2.8367 4.0900 4.0913 4.6148 4.6164 5.0639 5.0668 6.4245 6.4268 14.1230 14.1246 15.6470 15.6482 17.5913 17.5923 18.8182 18.8201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3765-1.0417 ( 2358 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.5602 -5.5601 -5.2233 -5.2232 1.4463 1.4468 2.8275 2.8299 4.0127 4.0137 4.4061 4.4084 4.8601 4.8634 6.2119 6.2142 14.0960 14.0976 15.6585 15.6597 17.5058 17.5066 19.1592 19.1619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3765-0.8298 ( 2344 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9994 -5.9994 -5.1128 -5.1128 1.8950 1.8957 3.2718 3.2750 3.6135 3.6160 4.0518 4.0537 5.0297 5.0320 6.8311 6.8325 14.4933 14.4946 16.2299 16.2309 17.3310 17.3316 19.0016 19.0032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3765-0.6180 ( 2337 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.6495 -6.6495 -5.2407 -5.2407 2.5548 2.5568 2.8945 2.8965 4.1563 4.1609 4.6092 4.6117 5.6818 5.6833 7.3605 7.3616 15.0750 15.0761 16.5939 16.5943 17.2488 17.2495 18.4867 18.4881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3765-0.4062 ( 2332 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -7.2255 -7.2255 -5.4914 -5.4914 1.8391 1.8393 3.8752 3.8755 5.1213 5.1238 5.6113 5.6129 6.5758 6.5765 7.5536 7.5547 15.2388 15.2394 15.8399 15.8401 17.6028 17.6044 18.0526 18.0539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5647-0.2915 ( 2328 PWs) bands (ev): -90.7415 -90.7415 -90.5591 -90.5591 -89.3202 -89.3202 -6.9629 -6.9629 -5.4373 -5.4373 2.1150 2.1155 3.2225 3.2229 4.6585 4.6591 5.7751 5.7751 6.7211 6.7211 6.8504 6.8508 14.5661 14.5661 15.5120 15.5121 17.8948 17.8966 18.3636 18.3640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5647-0.0796 ( 2332 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -7.1811 -7.1811 -5.5766 -5.5766 1.9901 1.9903 3.8689 3.8693 5.0774 5.0793 5.8087 5.8095 6.4809 6.4813 7.3245 7.3260 15.2356 15.2365 15.6786 15.6795 17.6063 17.6076 18.2184 18.2201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5647 0.1322 ( 2336 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -7.1583 -7.1583 -5.6170 -5.6170 2.1080 2.1083 3.8119 3.8122 4.9101 4.9119 5.5178 5.5186 6.9025 6.9050 7.5036 7.5062 14.5844 14.5846 15.9677 15.9680 17.5531 17.5544 18.1250 18.1270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5647 0.3440 ( 2340 PWs) bands (ev): -90.7415 -90.7415 -90.5591 -90.5591 -89.3202 -89.3202 -6.8999 -6.8999 -5.5405 -5.5405 2.3902 2.3914 2.9742 2.9754 4.5233 4.5237 5.4096 5.4096 7.2576 7.2577 7.3219 7.3223 13.3871 13.3873 16.0205 16.0211 17.3501 17.3513 18.1526 18.1526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5647 0.5559 ( 2330 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.4523 -6.4523 -5.3739 -5.3739 2.0428 2.0436 2.8617 2.8626 4.2764 4.2785 4.7233 4.7246 6.6113 6.6148 7.2435 7.2470 12.9874 12.9879 16.1742 16.1750 17.3837 17.3850 17.7301 17.7308 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 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5647-1.3507 ( 2340 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9188 -5.9188 -5.2011 -5.2011 1.6308 1.6312 2.7780 2.7795 3.7271 3.7289 4.6466 4.6478 5.6499 5.6542 6.8420 6.8452 13.0365 13.0376 15.8764 15.8770 17.2554 17.2567 18.6858 18.6875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5647-1.1388 ( 2350 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.4842 -5.4842 -5.1455 -5.1454 1.6476 1.6489 2.3070 2.3098 3.4541 3.4551 4.6538 4.6548 5.1491 5.1517 6.3512 6.3538 13.3399 13.3413 15.4195 15.4202 17.5224 17.5239 19.8797 19.8838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5647-0.9270 ( 2349 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.5279 -5.5279 -5.1057 -5.1056 1.7532 1.7547 2.4817 2.4849 3.6619 3.6647 4.1769 4.1812 4.7640 4.7667 6.4917 6.4933 13.9302 13.9318 15.5947 15.5957 17.6880 17.6896 19.5860 19.5898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5647-0.7152 ( 2344 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9994 -5.9994 -5.1128 -5.1128 1.8950 1.8957 3.2718 3.2750 3.6135 3.6160 4.0518 4.0537 5.0297 5.0320 6.8311 6.8325 14.4933 14.4946 16.2299 16.2309 17.3310 17.3316 19.0016 19.0032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5647-0.5033 ( 2335 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.5382 -6.5382 -5.2541 -5.2540 2.1827 2.1836 2.9936 2.9948 3.9391 3.9407 5.0500 5.0508 5.9452 5.9466 6.9715 6.9727 14.5529 14.5536 15.8490 15.8495 17.6714 17.6729 18.4158 18.4165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7530-0.3886 ( 2347 PWs) bands (ev): -90.7413 -90.7413 -90.5589 -90.5589 -89.3200 -89.3200 -6.2306 -6.2306 -5.2879 -5.2879 1.5695 1.5698 3.3558 3.3563 3.7543 3.7546 5.4001 5.4001 6.0139 6.0143 6.2815 6.2815 13.9464 13.9465 15.0409 15.0409 18.2971 18.2984 18.4160 18.4165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7530-0.1768 ( 2337 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.4828 -6.4828 -5.3408 -5.3408 2.0460 2.0466 3.2484 3.2492 4.0722 4.0740 5.2016 5.2027 5.8191 5.8206 6.6895 6.6912 14.6076 14.6089 15.3227 15.3237 18.0271 18.0284 18.5382 18.5404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7530 0.0350 ( 2338 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.5608 -6.5608 -5.3812 -5.3812 2.5378 2.5391 2.9517 2.9531 4.0956 4.0983 4.8850 4.8854 5.8895 5.8919 7.0852 7.0874 14.4382 14.4394 15.9968 15.9976 17.6517 17.6526 18.3602 18.3626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7530 0.2469 ( 2330 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.4523 -6.4523 -5.3739 -5.3739 2.0428 2.0436 2.8617 2.8626 4.2764 4.2785 4.7233 4.7246 6.6113 6.6148 7.2435 7.2470 12.9874 12.9879 16.1742 16.1750 17.3837 17.3850 17.7301 17.7308 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 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7530 0.4587 ( 2343 PWs) bands (ev): -90.7413 -90.7413 -90.5589 -90.5589 -89.3200 -89.3200 -6.1954 -6.1953 -5.3075 -5.3075 1.2818 1.2821 2.8094 2.8099 4.3484 4.3485 4.9369 4.9369 6.9748 6.9748 7.1806 7.1809 11.7704 11.7706 16.0199 16.0204 16.9516 16.9521 17.9315 17.9315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7530-1.4478 ( 2341 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8783 -5.8783 -5.2066 -5.2065 0.9244 0.9245 2.7388 2.7394 4.2885 4.2900 4.7015 4.7018 6.4699 6.4748 7.1005 7.1050 11.6406 11.6411 16.1826 16.1833 17.0258 17.0263 17.4038 17.4041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7530-1.2360 ( 2352 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.6153 -5.6153 -5.1290 -5.1290 1.1005 1.1006 2.8740 2.8782 3.2227 3.2265 4.9812 4.9840 5.6080 5.6143 6.7637 6.7676 12.3181 12.3191 15.8169 15.8171 17.0217 17.0232 18.6400 18.6415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7530-1.0241 ( 2350 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.4842 -5.4842 -5.1455 -5.1454 1.6476 1.6489 2.3070 2.3098 3.4541 3.4551 4.6538 4.6548 5.1491 5.1517 6.3512 6.3538 13.3399 13.3413 15.4195 15.4202 17.5224 17.5239 19.8797 19.8839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7530-0.8123 ( 2358 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.5602 -5.5601 -5.2233 -5.2232 1.4463 1.4468 2.8275 2.8299 4.0127 4.0137 4.4061 4.4084 4.8601 4.8634 6.2119 6.2142 14.0960 14.0976 15.6585 15.6597 17.5058 17.5066 19.1592 19.1619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7530-0.6005 ( 2349 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8740 -5.8740 -5.2529 -5.2529 1.3433 1.3435 3.1589 3.1603 4.0427 4.0433 4.7859 4.7868 5.4129 5.4165 6.2607 6.2634 14.0880 14.0889 15.3012 15.3020 17.9823 17.9837 18.6449 18.6459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9412 0.4858 ( 2346 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.7541 -5.7541 -5.3819 -5.3819 1.1111 1.1111 3.0620 3.0620 4.5311 4.5311 5.1670 5.1670 5.2675 5.2675 6.1245 6.1245 13.6878 13.6878 14.8068 14.8068 18.4043 18.4043 18.5736 18.5736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9412 0.6976 ( 2360 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8231 -5.8231 -5.3146 -5.3146 1.2926 1.2928 3.1376 3.1387 4.4108 4.4111 4.8177 4.8204 5.2453 5.2510 6.0994 6.1026 14.0904 14.0915 15.0988 15.0998 18.0868 18.0879 18.8132 18.8155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9412 0.9095 ( 2347 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9064 -5.9064 -5.2310 -5.2310 1.7856 1.7860 2.8351 2.8367 4.0900 4.0913 4.6148 4.6164 5.0639 5.0668 6.4245 6.4268 14.1230 14.1246 15.6470 15.6482 17.5913 17.5923 18.8182 18.8201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9412 1.1213 ( 2340 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9188 -5.9188 -5.2011 -5.2011 1.6308 1.6312 2.7780 2.7795 3.7271 3.7289 4.6466 4.6478 5.6499 5.6542 6.8420 6.8452 13.0365 13.0376 15.8764 15.8770 17.2554 17.2567 18.6858 18.6875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9412 1.3331 ( 2341 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8783 -5.8783 -5.2066 -5.2065 0.9244 0.9245 2.7388 2.7394 4.2885 4.2900 4.7015 4.7018 6.4699 6.4748 7.1005 7.1050 11.6406 11.6411 16.1826 16.1833 17.0258 17.0263 17.4038 17.4041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9412-0.5734 ( 2348 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8513 -5.8513 -5.2137 -5.2137 0.6471 0.6471 2.6105 2.6105 4.7350 4.7350 4.7701 4.7701 6.8743 6.8743 7.1551 7.1551 10.9705 10.9705 15.8756 15.8756 16.9275 16.9275 17.7872 17.7872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1595-0.0972 ( 2338 PWs) bands (ev): -90.7419 -90.7419 -90.5594 -90.5594 -89.3207 -89.3207 -8.0141 -8.0141 -5.9382 -5.9382 0.8772 0.8772 6.3387 6.3396 6.8154 6.8155 7.4994 7.5061 7.6955 7.7013 7.9319 7.9320 14.5108 14.5109 16.0947 16.0948 16.6044 16.6056 16.9930 16.9930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1595 0.1147 ( 2342 PWs) bands (ev): -90.7419 -90.7419 -90.5594 -90.5594 -89.3207 -89.3207 -8.0044 -8.0044 -5.9606 -5.9606 0.9245 0.9245 6.4031 6.4043 6.7442 6.7442 7.2765 7.2802 7.7699 7.7723 8.0304 8.0304 14.5284 14.5285 16.0693 16.0693 16.6832 16.6845 16.9621 16.9621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1595 0.3265 ( 2336 PWs) bands (ev): -90.7418 -90.7418 -90.5593 -90.5593 -89.3205 -89.3205 -7.7162 -7.7162 -5.8247 -5.8247 1.3231 1.3232 5.3577 5.3585 6.1545 6.1558 6.5271 6.5282 7.3048 7.3065 7.7463 7.7482 15.0436 15.0439 16.0198 16.0202 16.7928 16.7936 17.8281 17.8292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1595 0.5384 ( 2332 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -7.1811 -7.1811 -5.5766 -5.5766 1.9901 1.9903 3.8689 3.8693 5.0774 5.0793 5.8087 5.8095 6.4809 6.4813 7.3245 7.3260 15.2356 15.2365 15.6786 15.6795 17.6063 17.6076 18.2184 18.2201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1595 0.7502 ( 2337 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.4828 -6.4828 -5.3408 -5.3408 2.0460 2.0466 3.2484 3.2492 4.0722 4.0740 5.2016 5.2027 5.8191 5.8206 6.6895 6.6912 14.6076 14.6089 15.3227 15.3237 18.0271 18.0284 18.5382 18.5404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1595-1.1563 ( 2360 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8231 -5.8231 -5.3146 -5.3146 1.2926 1.2928 3.1376 3.1387 4.4108 4.4111 4.8177 4.8204 5.2453 5.2510 6.0994 6.1026 14.0904 14.0915 15.0988 15.0998 18.0868 18.0879 18.8132 18.8155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1595-0.9445 ( 2349 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8740 -5.8740 -5.2529 -5.2529 1.3433 1.3435 3.1589 3.1603 4.0427 4.0433 4.7859 4.7868 5.4129 5.4165 6.2607 6.2634 14.0880 14.0889 15.3012 15.3020 17.9823 17.9837 18.6449 18.6459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1595-0.7327 ( 2335 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.5382 -6.5382 -5.2541 -5.2540 2.1827 2.1836 2.9936 2.9948 3.9391 3.9407 5.0500 5.0508 5.9452 5.9466 6.9715 6.9727 14.5529 14.5536 15.8490 15.8495 17.6714 17.6729 18.4158 18.4165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1595-0.5208 ( 2332 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -7.2255 -7.2255 -5.4914 -5.4914 1.8391 1.8393 3.8752 3.8755 5.1213 5.1238 5.6113 5.6129 6.5758 6.5765 7.5536 7.5547 15.2388 15.2394 15.8399 15.8401 17.6028 17.6044 18.0526 18.0539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1595-0.3090 ( 2339 PWs) bands (ev): -90.7418 -90.7418 -90.5593 -90.5593 -89.3205 -89.3205 -7.7446 -7.7446 -5.7631 -5.7631 1.1933 1.1933 5.3663 5.3670 6.2187 6.2202 6.5502 6.5516 7.2757 7.2765 7.8445 7.8459 15.0441 15.0444 15.9761 15.9764 16.7767 16.7776 17.7609 17.7619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0288-0.1943 ( 2342 PWs) bands (ev): -90.7419 -90.7419 -90.5594 -90.5594 -89.3207 -89.3207 -8.0044 -8.0044 -5.9606 -5.9606 0.9245 0.9245 6.4031 6.4043 6.7442 6.7442 7.2765 7.2802 7.7699 7.7723 8.0304 8.0304 14.5284 14.5285 16.0693 16.0693 16.6832 16.6845 16.9621 16.9621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0288 0.0175 ( 2332 PWs) bands (ev): -90.7420 -90.7420 -90.5594 -90.5594 -89.3207 -89.3207 -8.1275 -8.1275 -6.0897 -6.0897 0.8376 0.8376 7.0445 7.0445 7.0558 7.0558 7.5014 7.5014 8.1557 8.1557 8.1680 8.1680 14.2431 14.2431 16.0219 16.0219 16.5950 16.5950 16.5968 16.5968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0288 0.2294 ( 2354 PWs) bands (ev): -90.7419 -90.7419 -90.5594 -90.5594 -89.3207 -89.3207 -7.9658 -7.9658 -6.0465 -6.0465 1.1074 1.1074 6.2777 6.2789 6.9087 6.9088 7.2314 7.2354 7.6872 7.6901 7.8013 7.8014 14.6680 14.6682 16.2016 16.2017 16.6353 16.6363 17.1390 17.1390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0288 0.4412 ( 2334 PWs) bands (ev): -90.7417 -90.7417 -90.5592 -90.5592 -89.3205 -89.3205 -7.5347 -7.5347 -5.8455 -5.8455 1.6817 1.6818 4.7193 4.7199 6.1608 6.1632 6.4173 6.4173 7.0840 7.0859 7.1941 7.1943 14.9952 14.9953 15.7105 15.7109 17.5457 17.5480 18.3312 18.3312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0288 0.6530 ( 2327 PWs) bands (ev): -90.7415 -90.7415 -90.5591 -90.5591 -89.3202 -89.3202 -6.8879 -6.8879 -5.5661 -5.5661 2.1801 2.1805 3.4037 3.4037 4.7812 4.7825 5.8393 5.8393 6.5160 6.5170 6.6365 6.6366 14.3677 14.3678 15.2888 15.2891 18.1417 18.1437 18.5341 18.5345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0288-1.2535 ( 2358 PWs) bands (ev): -90.7413 -90.7413 -90.5589 -90.5589 -89.3200 -89.3200 -6.1572 -6.1572 -5.3850 -5.3850 1.4278 1.4281 3.4295 3.4297 4.2055 4.2068 5.3915 5.3915 5.7202 5.7211 6.2909 6.2909 13.5381 13.5383 15.0463 15.0466 18.3072 18.3085 18.5713 18.5713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0288-1.0417 ( 2344 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.7667 -5.7667 -5.3626 -5.3626 1.0552 1.0552 3.0596 3.0598 4.3789 4.3795 5.1903 5.1903 5.4772 5.4776 6.2244 6.2244 13.2363 13.2365 15.1757 15.1760 18.2167 18.2173 18.3940 18.3947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0288-0.8298 ( 2345 PWs) bands (ev): -90.7413 -90.7413 -90.5589 -90.5589 -89.3200 -89.3200 -6.2747 -6.2747 -5.2214 -5.2214 1.6258 1.6263 3.2788 3.2815 3.4499 3.4519 5.2765 5.2765 6.4240 6.4242 6.4472 6.4473 13.5335 13.5337 15.7372 15.7375 17.6212 17.6221 18.4026 18.4029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0288-0.6180 ( 2334 PWs) bands (ev): -90.7415 -90.7415 -90.5591 -90.5591 -89.3202 -89.3202 -6.9909 -6.9909 -5.3848 -5.3848 2.0970 2.0976 3.1441 3.1447 4.5084 4.5087 5.6343 5.6343 6.9143 6.9143 7.1662 7.1665 14.2311 14.2312 16.0511 16.0512 17.4266 17.4279 18.4342 18.4344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0288-0.4062 ( 2330 PWs) bands (ev): -90.7417 -90.7417 -90.5592 -90.5592 -89.3205 -89.3205 -7.6089 -7.6089 -5.6934 -5.6934 1.3699 1.3699 4.8295 4.8299 5.9411 5.9422 6.1824 6.1824 7.5150 7.5151 7.5887 7.5892 14.9126 14.9128 15.6181 15.6183 17.4932 17.4955 17.8714 17.8714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2170-0.2915 ( 2336 PWs) bands (ev): -90.7418 -90.7418 -90.5593 -90.5593 -89.3205 -89.3205 -7.7162 -7.7162 -5.8247 -5.8247 1.3231 1.3232 5.3577 5.3585 6.1545 6.1558 6.5271 6.5282 7.3048 7.3065 7.7463 7.7482 15.0436 15.0439 16.0198 16.0202 16.7928 16.7936 17.8281 17.8292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2170-0.0796 ( 2354 PWs) bands (ev): -90.7419 -90.7419 -90.5594 -90.5594 -89.3207 -89.3207 -7.9658 -7.9658 -6.0465 -6.0465 1.1074 1.1074 6.2777 6.2789 6.9087 6.9088 7.2314 7.2354 7.6872 7.6901 7.8013 7.8014 14.6680 14.6682 16.2016 16.2017 16.6353 16.6363 17.1390 17.1390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2170 0.1322 ( 2351 PWs) bands (ev): -90.7419 -90.7419 -90.5594 -90.5594 -89.3207 -89.3207 -7.9376 -7.9376 -6.1064 -6.1063 1.2412 1.2412 6.4186 6.4216 6.7090 6.7090 6.8881 6.8932 7.6525 7.6547 8.0714 8.0715 14.7167 14.7168 16.1254 16.1258 16.8648 16.8662 17.0610 17.0610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2170 0.3440 ( 2340 PWs) bands (ev): -90.7418 -90.7418 -90.5593 -90.5593 -89.3205 -89.3205 -7.6340 -7.6340 -5.9907 -5.9907 1.6911 1.6912 5.3284 5.3300 5.9029 5.9050 6.5367 6.5383 7.2933 7.2969 7.5719 7.5756 15.0403 15.0406 16.1225 16.1232 16.8661 16.8670 18.0147 18.0159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2170 0.5559 ( 2337 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -7.0893 -7.0893 -5.7387 -5.7387 2.2865 2.2868 3.8985 3.8991 4.8908 4.8924 5.9924 5.9932 6.4805 6.4822 7.0425 7.0456 14.7268 14.7273 15.8659 15.8667 17.4563 17.4572 18.6436 18.6459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2170-1.3507 ( 2344 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.3930 -6.3930 -5.4692 -5.4692 1.9095 1.9098 3.4890 3.4898 4.2173 4.2193 5.2791 5.2812 5.8366 5.8392 6.5030 6.5059 13.8460 13.8466 15.5256 15.5261 17.7837 17.7844 18.8587 18.8605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2170-1.1388 ( 2356 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.7738 -5.7738 -5.3648 -5.3647 1.1638 1.1639 3.1096 3.1105 4.6511 4.6528 4.7685 4.7738 5.3299 5.3363 6.1921 6.1955 13.3170 13.3176 15.4724 15.4727 17.7581 17.7587 18.6673 18.6682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2170-0.9270 ( 2348 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9094 -5.9094 -5.2007 -5.2007 1.2850 1.2852 3.1164 3.1177 3.8974 3.8985 4.6493 4.6499 5.7052 5.7080 6.5593 6.5617 13.4391 13.4395 15.8907 15.8911 17.5767 17.5777 18.2803 18.2810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2170-0.7152 ( 2330 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.5517 -6.5517 -5.2291 -5.2290 2.2362 2.2376 2.8374 2.8391 3.9026 3.9043 4.8887 4.8896 6.1727 6.1742 7.2043 7.2056 14.0734 14.0738 16.5679 16.5683 17.1331 17.1342 18.1723 18.1728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2170-0.5033 ( 2331 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -7.2176 -7.2176 -5.5062 -5.5062 1.8775 1.8777 3.8708 3.8712 5.0418 5.0444 5.5030 5.5046 6.7415 6.7427 7.6220 7.6233 14.9351 14.9354 15.9961 15.9962 17.5225 17.5239 18.0616 18.0634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4052-0.3886 ( 2332 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -7.1811 -7.1811 -5.5766 -5.5766 1.9901 1.9903 3.8689 3.8693 5.0774 5.0793 5.8087 5.8095 6.4809 6.4813 7.3245 7.3260 15.2356 15.2365 15.6786 15.6795 17.6063 17.6076 18.2184 18.2201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4052-0.1768 ( 2334 PWs) bands (ev): -90.7417 -90.7417 -90.5592 -90.5592 -89.3205 -89.3205 -7.5347 -7.5347 -5.8455 -5.8455 1.6817 1.6818 4.7193 4.7199 6.1608 6.1632 6.4173 6.4173 7.0840 7.0859 7.1941 7.1943 14.9952 14.9953 15.7105 15.7109 17.5457 17.5480 18.3312 18.3312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4052 0.0350 ( 2340 PWs) bands (ev): -90.7418 -90.7418 -90.5593 -90.5593 -89.3205 -89.3205 -7.6340 -7.6340 -5.9907 -5.9907 1.6911 1.6912 5.3284 5.3300 5.9029 5.9050 6.5367 6.5383 7.2933 7.2969 7.5719 7.5756 15.0403 15.0406 16.1225 16.1232 16.8661 16.8670 18.0147 18.0159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4052 0.2469 ( 2341 PWs) bands (ev): -90.7417 -90.7417 -90.5593 -90.5593 -89.3205 -89.3205 -7.4670 -7.4670 -5.9714 -5.9714 1.9982 1.9983 4.6817 4.6824 5.6767 5.6785 6.0363 6.0363 7.3169 7.3179 7.7268 7.7268 14.5847 14.5848 15.8386 15.8394 17.7009 17.7032 17.9152 17.9152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4052 0.4587 ( 2342 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -7.0546 -7.0546 -5.7941 -5.7941 2.4981 2.4985 3.6840 3.6843 4.7917 4.7929 5.6097 5.6102 6.9656 6.9717 7.2798 7.2860 14.2421 14.2423 15.9184 15.9191 17.6460 17.6477 18.1900 18.1909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4052-1.4478 ( 2338 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.4614 -6.4614 -5.5257 -5.5257 2.5251 2.5261 2.9550 2.9560 4.1936 4.1953 5.0817 5.0826 6.0087 6.0125 6.8682 6.8722 13.8803 13.8813 15.6124 15.6130 18.0191 18.0207 18.5013 18.5043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4052-1.2360 ( 2349 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8344 -5.8344 -5.3131 -5.3131 1.6692 1.6695 2.6935 2.6947 4.2842 4.2852 4.8123 4.8146 5.2016 5.2036 6.3949 6.3981 13.4865 13.4878 15.2921 15.2926 18.0261 18.0272 18.8727 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4052-1.0241 ( 2345 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.5781 -5.5781 -5.1946 -5.1946 1.3401 1.3405 2.7922 2.7943 3.8503 3.8513 4.5928 4.5959 4.9507 4.9556 6.4498 6.4521 13.5378 13.5389 15.4800 15.4805 17.9749 17.9757 18.8016 18.8041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4052-0.8123 ( 2342 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -6.0020 -6.0020 -5.1047 -5.1047 1.8362 1.8368 3.2738 3.2778 3.4936 3.4982 4.0757 4.0774 5.2006 5.2030 6.9446 6.9461 14.1014 14.1024 16.2380 16.2386 17.4913 17.4921 18.5957 18.5972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4052-0.6005 ( 2332 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.6267 -6.6267 -5.2780 -5.2780 2.5504 2.5521 2.9148 2.9166 4.1173 4.1211 4.6964 4.6980 5.7448 5.7465 7.2833 7.2846 14.9004 14.9015 16.4015 16.4021 17.3478 17.3483 18.3734 18.3751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5935-0.4858 ( 2337 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.4828 -6.4828 -5.3408 -5.3408 2.0460 2.0466 3.2484 3.2492 4.0722 4.0740 5.2016 5.2027 5.8191 5.8206 6.6895 6.6912 14.6076 14.6089 15.3227 15.3237 18.0271 18.0284 18.5382 18.5404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5935-0.2740 ( 2327 PWs) bands (ev): -90.7415 -90.7415 -90.5591 -90.5591 -89.3202 -89.3202 -6.8879 -6.8879 -5.5661 -5.5661 2.1801 2.1805 3.4037 3.4037 4.7812 4.7825 5.8393 5.8393 6.5160 6.5170 6.6365 6.6366 14.3677 14.3678 15.2888 15.2891 18.1417 18.1437 18.5341 18.5345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5935-0.0621 ( 2337 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -7.0893 -7.0893 -5.7387 -5.7387 2.2865 2.2868 3.8985 3.8991 4.8908 4.8924 5.9924 5.9932 6.4805 6.4822 7.0425 7.0456 14.7268 14.7273 15.8659 15.8667 17.4563 17.4572 18.6435 18.6459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5935 0.1497 ( 2342 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -7.0546 -7.0546 -5.7941 -5.7941 2.4981 2.4985 3.6840 3.6843 4.7917 4.7929 5.6097 5.6102 6.9656 6.9717 7.2798 7.2860 14.2421 14.2423 15.9184 15.9191 17.6460 17.6477 18.1900 18.1909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5935 0.3616 ( 2339 PWs) bands (ev): -90.7415 -90.7415 -90.5591 -90.5591 -89.3202 -89.3202 -6.7927 -6.7927 -5.7094 -5.7093 2.5681 2.5696 2.9944 2.9959 4.6406 4.6413 5.3752 5.3752 7.1128 7.1135 7.3122 7.3122 13.0256 13.0257 16.0409 16.0420 17.2046 17.2055 18.1875 18.1875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5935-1.5450 ( 2338 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.3544 -6.3544 -5.5104 -5.5104 1.9172 1.9177 3.0073 3.0078 4.4862 4.4880 4.7858 4.7866 6.6702 6.6770 7.0660 7.0726 12.5770 12.5774 15.9156 15.9166 17.4425 17.4436 17.8591 17.8597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5935-1.3331 ( 2341 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8487 -5.8487 -5.2849 -5.2848 1.5586 1.5589 2.6432 2.6444 3.9225 3.9236 4.8605 4.8627 5.6990 5.7044 6.7665 6.7706 12.6835 12.6845 15.3872 15.3879 17.8073 17.8088 18.6153 18.6172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5935-1.1213 ( 2343 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.4644 -5.4644 -5.1637 -5.1636 1.6215 1.6229 2.1921 2.1948 3.5655 3.5664 4.6737 4.6746 5.2022 5.2038 6.4185 6.4211 13.1440 13.1454 15.0994 15.1001 17.9664 17.9682 19.8987 19.9040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5935-0.9095 ( 2353 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.5221 -5.5221 -5.1110 -5.1109 1.7346 1.7360 2.4725 2.4757 3.5527 3.5544 4.2900 4.2928 4.8640 4.8665 6.4451 6.4468 13.8603 13.8618 15.5597 15.5605 17.6895 17.6910 19.5320 19.5345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5935-0.6976 ( 2346 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9659 -5.9658 -5.1581 -5.1581 1.8766 1.8772 3.0342 3.0365 3.8659 3.8686 4.2994 4.3010 4.9843 4.9868 6.6224 6.6240 14.5356 14.5372 16.0320 16.0335 17.2576 17.2585 18.9805 18.9816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-1.1007 0.3886 ( 2360 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8231 -5.8231 -5.3146 -5.3146 1.2926 1.2928 3.1376 3.1387 4.4108 4.4111 4.8177 4.8204 5.2453 5.2510 6.0994 6.1026 14.0904 14.0915 15.0988 15.0998 18.0868 18.0879 18.8132 18.8155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-1.1007 0.6005 ( 2358 PWs) bands (ev): -90.7413 -90.7413 -90.5589 -90.5589 -89.3200 -89.3200 -6.1572 -6.1572 -5.3850 -5.3850 1.4278 1.4281 3.4295 3.4297 4.2055 4.2068 5.3915 5.3915 5.7202 5.7211 6.2909 6.2909 13.5381 13.5383 15.0463 15.0466 18.3072 18.3085 18.5713 18.5713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-1.1007 0.8123 ( 2344 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.3930 -6.3930 -5.4692 -5.4692 1.9095 1.9098 3.4890 3.4898 4.2173 4.2193 5.2791 5.2812 5.8366 5.8392 6.5030 6.5059 13.8460 13.8466 15.5256 15.5261 17.7837 17.7844 18.8587 18.8605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-1.1007 1.0241 ( 2338 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.4614 -6.4614 -5.5257 -5.5257 2.5251 2.5261 2.9550 2.9560 4.1936 4.1953 5.0817 5.0826 6.0087 6.0125 6.8682 6.8722 13.8803 13.8813 15.6124 15.6130 18.0191 18.0207 18.5013 18.5043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-1.1007 1.2360 ( 2338 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.3544 -6.3544 -5.5104 -5.5104 1.9172 1.9177 3.0073 3.0078 4.4862 4.4880 4.7858 4.7866 6.6702 6.6770 7.0660 7.0726 12.5770 12.5774 15.9156 15.9166 17.4425 17.4436 17.8591 17.8597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-1.1007-0.6706 ( 2347 PWs) bands (ev): -90.7413 -90.7413 -90.5589 -90.5589 -89.3200 -89.3200 -6.1145 -6.1144 -5.4126 -5.4126 1.1812 1.1815 2.9177 2.9179 4.6094 4.6098 4.9333 4.9333 6.9791 6.9792 7.0356 7.0361 11.4852 11.4852 15.9373 15.9383 16.9898 16.9901 17.9760 17.9760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-1.1007-0.4587 ( 2341 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8311 -5.8311 -5.2649 -5.2649 0.8890 0.8891 2.7805 2.7812 4.3346 4.3358 4.8152 4.8156 6.4270 6.4326 6.9935 6.9986 11.5605 11.5610 15.9750 15.9760 17.2589 17.2597 17.4682 17.4684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-1.1007-0.2469 ( 2346 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.6105 -5.6105 -5.1380 -5.1379 1.1326 1.1329 2.8311 2.8341 3.3404 3.3430 4.9236 4.9264 5.4960 5.5019 6.7409 6.7443 12.4865 12.4875 15.6348 15.6353 17.3921 17.3936 18.6100 18.6114 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-1.1007-0.0350 ( 2352 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.5060 -5.5060 -5.1256 -5.1255 1.6910 1.6924 2.4198 2.4230 3.4337 3.4349 4.4889 4.4903 5.0489 5.0514 6.3601 6.3623 13.6298 13.6312 15.5543 15.5549 17.5121 17.5135 19.7145 19.7155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-1.1007 0.1768 ( 2358 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.5525 -5.5524 -5.2351 -5.2350 1.4898 1.4903 2.8493 2.8519 4.0461 4.0473 4.3193 4.3218 4.8909 4.8935 6.0889 6.0915 14.3430 14.3448 15.7748 15.7765 17.2607 17.2617 19.3971 19.3985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.9125 0.2915 ( 2349 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8740 -5.8740 -5.2529 -5.2529 1.3433 1.3435 3.1589 3.1603 4.0427 4.0433 4.7859 4.7868 5.4129 5.4165 6.2607 6.2634 14.0880 14.0889 15.3012 15.3020 17.9823 17.9837 18.6449 18.6459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.9125 0.5033 ( 2344 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.7667 -5.7667 -5.3626 -5.3626 1.0552 1.0552 3.0596 3.0598 4.3789 4.3795 5.1903 5.1903 5.4772 5.4776 6.2244 6.2244 13.2363 13.2365 15.1757 15.1760 18.2167 18.2173 18.3940 18.3947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.9125 0.7152 ( 2356 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.7738 -5.7738 -5.3648 -5.3647 1.1638 1.1639 3.1096 3.1105 4.6511 4.6528 4.7685 4.7738 5.3299 5.3363 6.1921 6.1955 13.3170 13.3176 15.4724 15.4727 17.7581 17.7587 18.6673 18.6682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.9125 0.9270 ( 2349 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8344 -5.8344 -5.3131 -5.3131 1.6692 1.6695 2.6935 2.6947 4.2842 4.2852 4.8123 4.8146 5.2016 5.2036 6.3949 6.3981 13.4865 13.4878 15.2921 15.2926 18.0261 18.0272 18.8727 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.9125 1.1388 ( 2341 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8487 -5.8487 -5.2849 -5.2848 1.5586 1.5589 2.6432 2.6444 3.9225 3.9236 4.8605 4.8627 5.6990 5.7044 6.7665 6.7706 12.6835 12.6845 15.3872 15.3879 17.8073 17.8088 18.6153 18.6172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.9125-0.7677 ( 2341 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8311 -5.8311 -5.2649 -5.2649 0.8890 0.8891 2.7805 2.7812 4.3346 4.3358 4.8152 4.8156 6.4270 6.4326 6.9935 6.9986 11.5605 11.5610 15.9750 15.9760 17.2589 17.2597 17.4682 17.4684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.9125-0.5559 ( 2343 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8442 -5.8442 -5.2277 -5.2277 0.6833 0.6833 2.6655 2.6655 4.6577 4.6579 4.8023 4.8023 6.8163 6.8163 6.9877 6.9879 11.1840 11.1842 15.9370 15.9377 16.9605 16.9605 17.9206 17.9206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.9125-0.3440 ( 2342 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9108 -5.9108 -5.1731 -5.1731 1.0221 1.0222 2.7947 2.7955 4.2590 4.2615 4.5168 4.5184 6.3156 6.3193 7.0443 7.0476 12.0727 12.0732 16.3000 16.3010 17.1309 17.1313 17.4398 17.4404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.9125-0.1322 ( 2339 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9737 -5.9736 -5.1360 -5.1360 1.7343 1.7348 2.9949 2.9971 3.5945 3.5973 4.3426 4.3433 5.4407 5.4437 6.9323 6.9344 13.5600 13.5610 16.2368 16.2371 17.1587 17.1598 18.6716 18.6730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.9125 0.0796 ( 2346 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9659 -5.9658 -5.1581 -5.1581 1.8766 1.8772 3.0342 3.0365 3.8659 3.8686 4.2994 4.3010 4.9843 4.9868 6.6224 6.6240 14.5356 14.5372 16.0320 16.0335 17.2576 17.2585 18.9805 18.9816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.7242 0.1943 ( 2335 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.5382 -6.5382 -5.2541 -5.2540 2.1827 2.1836 2.9936 2.9948 3.9391 3.9407 5.0500 5.0508 5.9452 5.9466 6.9715 6.9727 14.5529 14.5536 15.8490 15.8495 17.6714 17.6729 18.4158 18.4165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.7242 0.4062 ( 2345 PWs) bands (ev): -90.7413 -90.7413 -90.5589 -90.5589 -89.3200 -89.3200 -6.2747 -6.2747 -5.2214 -5.2214 1.6258 1.6263 3.2788 3.2815 3.4499 3.4519 5.2765 5.2765 6.4240 6.4242 6.4472 6.4473 13.5335 13.5337 15.7372 15.7375 17.6212 17.6221 18.4026 18.4029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.7242 0.6180 ( 2348 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9094 -5.9094 -5.2007 -5.2007 1.2850 1.2852 3.1164 3.1177 3.8974 3.8985 4.6493 4.6499 5.7052 5.7080 6.5593 6.5617 13.4391 13.4395 15.8907 15.8911 17.5767 17.5777 18.2803 18.2810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.7242 0.8298 ( 2345 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.5781 -5.5781 -5.1946 -5.1946 1.3401 1.3405 2.7922 2.7943 3.8503 3.8513 4.5928 4.5959 4.9507 4.9556 6.4498 6.4521 13.5378 13.5389 15.4800 15.4805 17.9749 17.9757 18.8016 18.8041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.7242 1.0417 ( 2343 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.4644 -5.4644 -5.1637 -5.1636 1.6215 1.6229 2.1921 2.1948 3.5655 3.5664 4.6737 4.6746 5.2022 5.2038 6.4185 6.4211 13.1440 13.1454 15.0994 15.1001 17.9664 17.9682 19.8986 19.9040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.7242-0.8649 ( 2346 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.6105 -5.6105 -5.1380 -5.1379 1.1326 1.1329 2.8311 2.8341 3.3404 3.3430 4.9236 4.9264 5.4960 5.5019 6.7409 6.7443 12.4865 12.4875 15.6348 15.6353 17.3921 17.3936 18.6100 18.6114 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.7242-0.6530 ( 2342 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9108 -5.9108 -5.1731 -5.1731 1.0221 1.0222 2.7947 2.7955 4.2590 4.2615 4.5168 4.5184 6.3156 6.3193 7.0443 7.0476 12.0727 12.0732 16.3000 16.3010 17.1309 17.1313 17.4398 17.4404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.7242-0.4412 ( 2336 PWs) bands (ev): -90.7413 -90.7413 -90.5589 -90.5589 -89.3200 -89.3200 -6.2552 -6.2552 -5.2309 -5.2309 1.4228 1.4232 2.8289 2.8296 3.9940 3.9941 5.0034 5.0034 6.8617 6.8617 7.0921 7.0922 12.2961 12.2963 16.3046 16.3048 16.8633 16.8639 18.1377 18.1377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.7242-0.2294 ( 2330 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.5218 -6.5218 -5.2720 -5.2720 2.1687 2.1699 2.8017 2.8031 4.0348 4.0367 4.7687 4.7698 6.4190 6.4210 7.3044 7.3064 13.5225 13.5229 16.5558 16.5562 17.1446 17.1456 17.8797 17.8803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.7242-0.0175 ( 2332 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.6267 -6.6267 -5.2780 -5.2780 2.5504 2.5521 2.9148 2.9166 4.1173 4.1211 4.6964 4.6980 5.7448 5.7465 7.2833 7.2846 14.9004 14.9015 16.4015 16.4021 17.3478 17.3483 18.3734 18.3751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5360 0.0972 ( 2332 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -7.2255 -7.2255 -5.4914 -5.4914 1.8391 1.8393 3.8752 3.8755 5.1213 5.1238 5.6113 5.6129 6.5758 6.5765 7.5536 7.5547 15.2388 15.2394 15.8399 15.8401 17.6028 17.6044 18.0526 18.0539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5360 0.3090 ( 2334 PWs) bands (ev): -90.7415 -90.7415 -90.5591 -90.5591 -89.3202 -89.3202 -6.9909 -6.9909 -5.3848 -5.3848 2.0970 2.0976 3.1441 3.1447 4.5084 4.5087 5.6343 5.6343 6.9143 6.9143 7.1662 7.1665 14.2311 14.2312 16.0511 16.0512 17.4266 17.4279 18.4342 18.4344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5360 0.5208 ( 2330 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.5517 -6.5517 -5.2291 -5.2290 2.2362 2.2376 2.8374 2.8391 3.9026 3.9043 4.8887 4.8896 6.1727 6.1742 7.2043 7.2056 14.0734 14.0738 16.5679 16.5683 17.1331 17.1342 18.1723 18.1728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5360 0.7327 ( 2342 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -6.0020 -6.0020 -5.1047 -5.1047 1.8362 1.8368 3.2738 3.2778 3.4936 3.4982 4.0757 4.0774 5.2006 5.2030 6.9446 6.9461 14.1014 14.1024 16.2380 16.2386 17.4913 17.4921 18.5957 18.5972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5360 0.9445 ( 2353 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.5221 -5.5221 -5.1110 -5.1109 1.7346 1.7360 2.4725 2.4757 3.5527 3.5544 4.2900 4.2928 4.8640 4.8665 6.4451 6.4468 13.8603 13.8618 15.5597 15.5605 17.6895 17.6910 19.5320 19.5345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5360-0.9620 ( 2352 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.5060 -5.5060 -5.1256 -5.1255 1.6910 1.6924 2.4198 2.4230 3.4337 3.4349 4.4889 4.4903 5.0489 5.0514 6.3601 6.3623 13.6298 13.6312 15.5543 15.5549 17.5121 17.5135 19.7145 19.7155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5360-0.7502 ( 2339 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9737 -5.9736 -5.1360 -5.1360 1.7343 1.7348 2.9949 2.9971 3.5945 3.5973 4.3426 4.3433 5.4407 5.4437 6.9323 6.9344 13.5600 13.5610 16.2368 16.2371 17.1587 17.1598 18.6716 18.6730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5360-0.5384 ( 2330 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.5218 -6.5218 -5.2720 -5.2720 2.1687 2.1699 2.8017 2.8031 4.0348 4.0367 4.7687 4.7698 6.4190 6.4210 7.3044 7.3064 13.5225 13.5229 16.5558 16.5562 17.1446 17.1456 17.8797 17.8803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5360-0.3265 ( 2344 PWs) bands (ev): -90.7415 -90.7415 -90.5591 -90.5591 -89.3202 -89.3202 -6.9691 -6.9691 -5.4223 -5.4223 2.1861 2.1869 3.0739 3.0747 4.4536 4.4538 5.5006 5.5006 7.1134 7.1134 7.3437 7.3440 13.8117 13.8118 16.1343 16.1344 17.3650 17.3665 18.3241 18.3242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5360-0.1147 ( 2331 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -7.2176 -7.2176 -5.5062 -5.5062 1.8775 1.8777 3.8708 3.8712 5.0418 5.0444 5.5030 5.5046 6.7415 6.7427 7.6220 7.6233 14.9351 14.9354 15.9961 15.9962 17.5225 17.5239 18.0616 18.0633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3477-0.0000 ( 2339 PWs) bands (ev): -90.7418 -90.7418 -90.5593 -90.5593 -89.3205 -89.3205 -7.7446 -7.7446 -5.7631 -5.7631 1.1933 1.1933 5.3663 5.3670 6.2187 6.2202 6.5502 6.5516 7.2757 7.2765 7.8445 7.8459 15.0441 15.0444 15.9761 15.9764 16.7767 16.7776 17.7609 17.7619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3477 0.2118 ( 2330 PWs) bands (ev): -90.7417 -90.7417 -90.5592 -90.5592 -89.3205 -89.3205 -7.6089 -7.6089 -5.6934 -5.6934 1.3699 1.3699 4.8295 4.8299 5.9411 5.9422 6.1824 6.1824 7.5150 7.5151 7.5887 7.5892 14.9126 14.9128 15.6181 15.6183 17.4932 17.4955 17.8714 17.8714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3477 0.4237 ( 2331 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -7.2176 -7.2176 -5.5062 -5.5062 1.8775 1.8777 3.8708 3.8712 5.0418 5.0444 5.5030 5.5046 6.7415 6.7427 7.6220 7.6233 14.9351 14.9354 15.9961 15.9962 17.5225 17.5239 18.0619 18.0636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3477 0.6355 ( 2332 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.6267 -6.6267 -5.2780 -5.2780 2.5504 2.5521 2.9148 2.9166 4.1173 4.1211 4.6964 4.6980 5.7448 5.7465 7.2833 7.2846 14.9004 14.9015 16.4015 16.4021 17.3478 17.3483 18.3734 18.3751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3477 0.8474 ( 2346 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9659 -5.9658 -5.1581 -5.1581 1.8766 1.8772 3.0342 3.0365 3.8659 3.8686 4.2994 4.3010 4.9843 4.9868 6.6224 6.6240 14.5356 14.5372 16.0320 16.0335 17.2576 17.2585 18.9805 18.9816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3477-1.0592 ( 2358 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.5525 -5.5524 -5.2351 -5.2350 1.4898 1.4903 2.8493 2.8519 4.0461 4.0473 4.3193 4.3218 4.8909 4.8935 6.0889 6.0915 14.3430 14.3448 15.7748 15.7765 17.2607 17.2617 19.3971 19.3985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3477-0.8474 ( 2346 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9659 -5.9658 -5.1581 -5.1581 1.8766 1.8772 3.0342 3.0365 3.8659 3.8686 4.2994 4.3010 4.9843 4.9868 6.6224 6.6240 14.5356 14.5372 16.0320 16.0335 17.2576 17.2585 18.9805 18.9816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3477-0.6355 ( 2332 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.6267 -6.6267 -5.2780 -5.2780 2.5504 2.5521 2.9148 2.9166 4.1173 4.1211 4.6964 4.6980 5.7448 5.7465 7.2833 7.2846 14.9004 14.9015 16.4015 16.4021 17.3478 17.3483 18.3734 18.3751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3477-0.4237 ( 2331 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -7.2176 -7.2176 -5.5062 -5.5062 1.8775 1.8777 3.8708 3.8712 5.0418 5.0444 5.5030 5.5046 6.7415 6.7427 7.6220 7.6233 14.9351 14.9354 15.9961 15.9962 17.5225 17.5239 18.0616 18.0633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3477-0.2118 ( 2330 PWs) bands (ev): -90.7417 -90.7417 -90.5592 -90.5592 -89.3205 -89.3205 -7.6089 -7.6089 -5.6934 -5.6934 1.3699 1.3699 4.8295 4.8299 5.9411 5.9422 6.1824 6.1824 7.5150 7.5151 7.5887 7.5892 14.9126 14.9128 15.6181 15.6183 17.4932 17.4955 17.8714 17.8714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3190-0.1943 ( 2335 PWs) bands (ev): -90.7417 -90.7417 -90.5592 -90.5592 -89.3205 -89.3205 -7.5991 -7.5991 -5.7146 -5.7146 1.4084 1.4085 4.7767 4.7771 6.1151 6.1166 6.3075 6.3075 7.3399 7.3401 7.3947 7.3954 15.0595 15.0597 15.6031 15.6034 17.4918 17.4943 18.0585 18.0585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3190 0.0175 ( 2336 PWs) bands (ev): -90.7418 -90.7418 -90.5593 -90.5593 -89.3205 -89.3205 -7.7162 -7.7162 -5.8247 -5.8247 1.3231 1.3232 5.3577 5.3585 6.1545 6.1558 6.5271 6.5282 7.3048 7.3065 7.7463 7.7482 15.0436 15.0439 16.0198 16.0202 16.7928 16.7936 17.8281 17.8292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3190 0.2294 ( 2336 PWs) bands (ev): -90.7417 -90.7417 -90.5592 -90.5592 -89.3205 -89.3205 -7.5632 -7.5632 -5.7883 -5.7883 1.5763 1.5763 4.8204 4.8209 5.7781 5.7795 6.0860 6.0860 7.5472 7.5480 7.6564 7.6565 14.7318 14.7319 15.6786 15.6791 17.6024 17.6048 17.8138 17.8138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3190 0.4412 ( 2336 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -7.1583 -7.1583 -5.6170 -5.6170 2.1080 2.1083 3.8119 3.8122 4.9101 4.9119 5.5178 5.5186 6.9025 6.9050 7.5036 7.5062 14.5844 14.5846 15.9677 15.9680 17.5531 17.5544 18.1250 18.1270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3190 0.6530 ( 2338 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.5608 -6.5608 -5.3812 -5.3812 2.5378 2.5391 2.9517 2.9531 4.0956 4.0983 4.8850 4.8854 5.8895 5.8919 7.0852 7.0874 14.4382 14.4394 15.9968 15.9976 17.6516 17.6526 18.3600 18.3624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3190-1.2535 ( 2347 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9064 -5.9064 -5.2310 -5.2310 1.7856 1.7860 2.8351 2.8367 4.0900 4.0913 4.6148 4.6164 5.0639 5.0668 6.4245 6.4268 14.1230 14.1246 15.6470 15.6482 17.5913 17.5923 18.8182 18.8201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3190-1.0417 ( 2358 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.5602 -5.5601 -5.2233 -5.2232 1.4463 1.4468 2.8275 2.8299 4.0127 4.0137 4.4061 4.4084 4.8601 4.8634 6.2119 6.2142 14.0960 14.0976 15.6585 15.6597 17.5058 17.5066 19.1592 19.1619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3190-0.8298 ( 2344 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9994 -5.9994 -5.1128 -5.1128 1.8950 1.8957 3.2718 3.2750 3.6135 3.6160 4.0518 4.0537 5.0297 5.0320 6.8311 6.8325 14.4933 14.4946 16.2299 16.2309 17.3310 17.3316 19.0016 19.0032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3190-0.6180 ( 2337 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.6495 -6.6495 -5.2407 -5.2407 2.5548 2.5568 2.8945 2.8965 4.1563 4.1609 4.6092 4.6117 5.6818 5.6833 7.3605 7.3616 15.0750 15.0761 16.5939 16.5943 17.2488 17.2495 18.4865 18.4880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3190-0.4062 ( 2332 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -7.2255 -7.2255 -5.4914 -5.4914 1.8391 1.8393 3.8752 3.8755 5.1213 5.1238 5.6113 5.6129 6.5758 6.5765 7.5536 7.5547 15.2388 15.2394 15.8399 15.8401 17.6028 17.6044 18.0526 18.0539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1307-0.2915 ( 2336 PWs) bands (ev): -90.7418 -90.7418 -90.5593 -90.5593 -89.3205 -89.3205 -7.7162 -7.7162 -5.8247 -5.8247 1.3231 1.3232 5.3577 5.3585 6.1545 6.1558 6.5271 6.5282 7.3048 7.3065 7.7463 7.7482 15.0436 15.0439 16.0198 16.0202 16.7928 16.7936 17.8281 17.8292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1307-0.0796 ( 2354 PWs) bands (ev): -90.7419 -90.7419 -90.5594 -90.5594 -89.3207 -89.3207 -7.9658 -7.9658 -6.0465 -6.0465 1.1074 1.1074 6.2777 6.2789 6.9087 6.9088 7.2314 7.2354 7.6872 7.6901 7.8013 7.8014 14.6680 14.6682 16.2016 16.2017 16.6353 16.6363 17.1390 17.1390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1307 0.1322 ( 2351 PWs) bands (ev): -90.7419 -90.7419 -90.5594 -90.5594 -89.3207 -89.3207 -7.9376 -7.9376 -6.1064 -6.1063 1.2412 1.2412 6.4186 6.4216 6.7090 6.7090 6.8881 6.8932 7.6525 7.6547 8.0714 8.0715 14.7167 14.7168 16.1254 16.1258 16.8648 16.8662 17.0610 17.0610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1307 0.3440 ( 2340 PWs) bands (ev): -90.7418 -90.7418 -90.5593 -90.5593 -89.3205 -89.3205 -7.6340 -7.6340 -5.9907 -5.9907 1.6911 1.6912 5.3284 5.3300 5.9029 5.9050 6.5367 6.5383 7.2933 7.2969 7.5719 7.5756 15.0403 15.0406 16.1225 16.1232 16.8661 16.8670 18.0147 18.0159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1307 0.5559 ( 2337 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -7.0893 -7.0893 -5.7387 -5.7387 2.2865 2.2868 3.8985 3.8991 4.8908 4.8924 5.9924 5.9932 6.4805 6.4822 7.0425 7.0456 14.7268 14.7273 15.8659 15.8667 17.4563 17.4572 18.6436 18.6460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1307-1.3507 ( 2344 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.3930 -6.3930 -5.4692 -5.4692 1.9095 1.9098 3.4890 3.4898 4.2173 4.2193 5.2791 5.2812 5.8366 5.8392 6.5030 6.5059 13.8460 13.8466 15.5256 15.5261 17.7837 17.7844 18.8587 18.8605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1307-1.1388 ( 2356 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.7738 -5.7738 -5.3648 -5.3647 1.1638 1.1639 3.1096 3.1105 4.6511 4.6528 4.7685 4.7738 5.3299 5.3363 6.1921 6.1955 13.3170 13.3176 15.4724 15.4727 17.7581 17.7587 18.6673 18.6682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1307-0.9270 ( 2348 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9094 -5.9094 -5.2007 -5.2007 1.2850 1.2852 3.1164 3.1177 3.8974 3.8985 4.6493 4.6499 5.7052 5.7080 6.5593 6.5617 13.4391 13.4395 15.8907 15.8911 17.5767 17.5777 18.2803 18.2810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1307-0.7152 ( 2330 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.5517 -6.5517 -5.2291 -5.2290 2.2362 2.2376 2.8374 2.8391 3.9026 3.9043 4.8887 4.8896 6.1727 6.1742 7.2043 7.2056 14.0734 14.0738 16.5679 16.5683 17.1331 17.1342 18.1723 18.1728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1307-0.5033 ( 2331 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -7.2176 -7.2176 -5.5062 -5.5062 1.8775 1.8777 3.8708 3.8712 5.0418 5.0444 5.5030 5.5046 6.7415 6.7427 7.6220 7.6233 14.9351 14.9354 15.9961 15.9962 17.5225 17.5239 18.0616 18.0633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0575-0.3886 ( 2336 PWs) bands (ev): -90.7417 -90.7417 -90.5592 -90.5592 -89.3205 -89.3205 -7.5632 -7.5632 -5.7883 -5.7883 1.5763 1.5763 4.8204 4.8209 5.7781 5.7795 6.0860 6.0860 7.5472 7.5480 7.6564 7.6565 14.7318 14.7319 15.6786 15.6791 17.6024 17.6048 17.8138 17.8138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0575-0.1768 ( 2351 PWs) bands (ev): -90.7419 -90.7419 -90.5594 -90.5594 -89.3207 -89.3207 -7.9376 -7.9376 -6.1064 -6.1063 1.2412 1.2412 6.4186 6.4216 6.7090 6.7090 6.8881 6.8932 7.6525 7.6547 8.0714 8.0715 14.7167 14.7168 16.1254 16.1258 16.8648 16.8662 17.0610 17.0610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0575 0.0350 ( 2356 PWs) bands (ev): -90.7420 -90.7420 -90.5595 -90.5595 -89.3207 -89.3207 -8.0418 -8.0418 -6.2740 -6.2740 1.2453 1.2453 6.8624 6.8624 7.0894 7.0894 7.1007 7.1007 8.0808 8.0808 8.0930 8.0930 14.5452 14.5452 16.2016 16.2016 16.7669 16.7669 16.7689 16.7689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0575 0.2469 ( 2349 PWs) bands (ev): -90.7419 -90.7419 -90.5594 -90.5594 -89.3207 -89.3207 -7.8646 -7.8646 -6.2514 -6.2514 1.5756 1.5756 6.1561 6.1586 6.6527 6.6568 6.9930 6.9930 7.6831 7.6834 7.7274 7.7285 14.8928 14.8929 16.3768 16.3770 16.7648 16.7652 17.3613 17.3613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0575 0.4587 ( 2342 PWs) bands (ev): -90.7417 -90.7417 -90.5593 -90.5593 -89.3205 -89.3205 -7.4235 -7.4235 -6.0484 -6.0484 2.1414 2.1415 4.6700 4.6710 5.8636 5.8666 6.4296 6.4296 6.9287 6.9308 7.1715 7.1716 14.7688 14.7688 15.9377 15.9382 17.5349 17.5363 18.6327 18.6327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0575-1.4478 ( 2335 PWs) bands (ev): -90.7415 -90.7415 -90.5591 -90.5591 -89.3202 -89.3202 -6.7768 -6.7768 -5.7383 -5.7383 2.2447 2.2451 3.7185 3.7192 4.7094 4.7117 5.7607 5.7607 6.3318 6.3333 6.7331 6.7331 13.6951 13.6954 15.5569 15.5574 18.0249 18.0260 18.6306 18.6309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0575-1.2360 ( 2348 PWs) bands (ev): -90.7413 -90.7413 -90.5589 -90.5589 -89.3200 -89.3200 -6.0717 -6.0717 -5.4866 -5.4866 1.2802 1.2804 3.4547 3.4550 4.5311 4.5330 5.2599 5.2599 5.7621 5.7636 6.4655 6.4655 12.7228 12.7231 15.4214 15.4219 18.0669 18.0671 18.4129 18.4134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0575-1.0241 ( 2340 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.7952 -5.7952 -5.3167 -5.3166 0.9242 0.9242 2.9796 2.9798 4.3253 4.3258 5.0373 5.0373 6.0200 6.0204 6.4385 6.4385 12.4724 12.4727 15.6838 15.6845 17.6244 17.6248 18.3675 18.3687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0575-0.8123 ( 2342 PWs) bands (ev): -90.7413 -90.7413 -90.5589 -90.5589 -89.3200 -89.3200 -6.2831 -6.2831 -5.2005 -5.2005 1.5602 1.5606 2.9938 2.9949 3.6507 3.6512 5.1243 5.1243 6.6681 6.6681 6.8158 6.8158 12.9207 12.9210 16.3993 16.4003 16.9256 16.9257 18.4077 18.4086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0575-0.6005 ( 2344 PWs) bands (ev): -90.7415 -90.7415 -90.5591 -90.5591 -89.3202 -89.3202 -6.9691 -6.9691 -5.4223 -5.4223 2.1861 2.1869 3.0739 3.0747 4.4536 4.4538 5.5006 5.5006 7.1134 7.1134 7.3437 7.3440 13.8117 13.8118 16.1343 16.1344 17.3650 17.3665 18.3241 18.3243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2458-0.4858 ( 2336 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -7.1583 -7.1583 -5.6170 -5.6170 2.1080 2.1083 3.8119 3.8122 4.9101 4.9119 5.5178 5.5186 6.9025 6.9050 7.5036 7.5062 14.5844 14.5846 15.9677 15.9680 17.5531 17.5544 18.1251 18.1270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2458-0.2740 ( 2340 PWs) bands (ev): -90.7418 -90.7418 -90.5593 -90.5593 -89.3205 -89.3205 -7.6340 -7.6340 -5.9907 -5.9907 1.6911 1.6912 5.3284 5.3300 5.9029 5.9050 6.5367 6.5383 7.2933 7.2969 7.5719 7.5756 15.0403 15.0406 16.1225 16.1232 16.8661 16.8670 18.0147 18.0159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2458-0.0621 ( 2349 PWs) bands (ev): -90.7419 -90.7419 -90.5594 -90.5594 -89.3207 -89.3207 -7.8646 -7.8646 -6.2514 -6.2514 1.5756 1.5756 6.1561 6.1586 6.6527 6.6568 6.9930 6.9930 7.6831 7.6834 7.7274 7.7285 14.8928 14.8929 16.3768 16.3770 16.7648 16.7652 17.3613 17.3613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2458 0.1497 ( 2351 PWs) bands (ev): -90.7419 -90.7419 -90.5594 -90.5594 -89.3207 -89.3207 -7.8215 -7.8215 -6.3309 -6.3309 1.7752 1.7752 6.0293 6.0315 6.6575 6.6618 6.7160 6.7162 7.5252 7.5272 8.0470 8.0470 14.9562 14.9565 16.2596 16.2605 17.1322 17.1338 17.2719 17.2719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2458 0.3616 ( 2347 PWs) bands (ev): -90.7418 -90.7418 -90.5593 -90.5593 -89.3205 -89.3205 -7.5090 -7.5090 -6.2133 -6.2133 2.2407 2.2408 5.1893 5.1926 5.5609 5.5653 6.5300 6.5329 7.1902 7.1929 7.5115 7.5144 15.0376 15.0379 16.2256 16.2270 17.0351 17.0363 18.1955 18.1966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2458-1.5450 ( 2335 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -6.9650 -6.9650 -5.9342 -5.9341 2.6498 2.6501 3.9917 3.9932 4.5858 4.5881 6.0283 6.0305 6.5291 6.5322 6.8947 6.8999 14.2452 14.2456 16.0236 16.0246 17.3399 17.3406 18.8113 18.8131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2458-1.3331 ( 2343 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.2890 -6.2890 -5.6043 -5.6042 1.8189 1.8192 3.5497 3.5504 4.3990 4.4005 5.2209 5.2237 5.9724 5.9765 6.5440 6.5480 13.0983 13.0988 15.7224 15.7231 17.4905 17.4909 18.7910 18.7916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2458-1.1213 ( 2351 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.7557 -5.7557 -5.3735 -5.3734 1.0244 1.0245 3.0235 3.0243 4.6031 4.6039 4.7374 4.7395 5.7486 5.7538 6.4486 6.4526 12.5130 12.5135 15.7359 15.7366 17.4585 17.4590 18.3674 18.3682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2458-0.9095 ( 2340 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9221 -5.9221 -5.1715 -5.1715 1.1573 1.1575 2.9446 2.9455 4.0658 4.0676 4.5167 4.5177 6.0330 6.0359 6.8489 6.8515 12.7180 12.7185 16.2304 16.2313 17.3396 17.3399 17.7578 17.7587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2458-0.6976 ( 2330 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.5218 -6.5218 -5.2720 -5.2720 2.1687 2.1699 2.8017 2.8031 4.0348 4.0367 4.7687 4.7698 6.4190 6.4210 7.3044 7.3064 13.5225 13.5229 16.5558 16.5562 17.1446 17.1456 17.8797 17.8803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4340-0.5830 ( 2338 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.5608 -6.5608 -5.3812 -5.3812 2.5378 2.5391 2.9517 2.9531 4.0956 4.0983 4.8850 4.8854 5.8895 5.8919 7.0852 7.0874 14.4382 14.4394 15.9968 15.9976 17.6516 17.6526 18.3600 18.3624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4340-0.3711 ( 2337 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -7.0893 -7.0893 -5.7387 -5.7387 2.2865 2.2868 3.8985 3.8991 4.8908 4.8924 5.9924 5.9932 6.4805 6.4822 7.0425 7.0456 14.7268 14.7273 15.8659 15.8667 17.4563 17.4572 18.6436 18.6460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4340-0.1593 ( 2342 PWs) bands (ev): -90.7417 -90.7417 -90.5593 -90.5593 -89.3205 -89.3205 -7.4235 -7.4235 -6.0484 -6.0484 2.1414 2.1415 4.6700 4.6710 5.8636 5.8666 6.4296 6.4296 6.9287 6.9308 7.1715 7.1716 14.7688 14.7688 15.9377 15.9382 17.5349 17.5363 18.6327 18.6328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4340 0.0526 ( 2347 PWs) bands (ev): -90.7418 -90.7418 -90.5593 -90.5593 -89.3205 -89.3205 -7.5090 -7.5090 -6.2133 -6.2133 2.2407 2.2408 5.1893 5.1926 5.5609 5.5653 6.5300 6.5329 7.1902 7.1929 7.5115 7.5144 15.0376 15.0379 16.2256 16.2270 17.0351 17.0363 18.1954 18.1966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4340 0.2644 ( 2351 PWs) bands (ev): -90.7417 -90.7417 -90.5593 -90.5593 -89.3205 -89.3205 -7.3354 -7.3354 -6.1914 -6.1914 2.5775 2.5776 4.4047 4.4055 5.5688 5.5711 6.0402 6.0402 7.0612 7.0626 7.7116 7.7116 14.4779 14.4780 16.0983 16.0996 17.5946 17.5959 18.1767 18.1767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4340-1.6421 ( 2343 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -6.9267 -6.9267 -5.9887 -5.9886 2.9900 2.9906 3.5068 3.5071 4.6778 4.6791 5.7117 5.7133 6.8219 6.8283 7.1552 7.1617 13.9772 13.9774 15.9324 15.9335 17.6029 17.6044 18.3044 18.3054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4340-1.4303 ( 2337 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.3534 -6.3534 -5.6694 -5.6694 2.5202 2.5210 2.9241 2.9247 4.3811 4.3819 5.2014 5.2034 6.0098 6.0139 6.7645 6.7696 13.4452 13.4461 15.3455 15.3458 18.1998 18.2022 18.6947 18.6976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4340-1.2185 ( 2352 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.7806 -5.7805 -5.3699 -5.3699 1.5774 1.5777 2.6094 2.6104 4.3253 4.3265 4.8816 4.8842 5.3774 5.3800 6.5465 6.5500 12.9252 12.9262 15.0780 15.0782 18.3200 18.3210 18.9052 18.9068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4340-1.0066 ( 2347 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.5970 -5.5970 -5.1623 -5.1623 1.2210 1.2213 2.7881 2.7903 3.5874 3.5890 4.7773 4.7803 5.2252 5.2306 6.6441 6.6468 12.9378 12.9387 15.4519 15.4523 18.0381 18.0397 18.5046 18.5065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4340-0.7948 ( 2339 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9737 -5.9736 -5.1360 -5.1360 1.7343 1.7348 2.9949 2.9971 3.5945 3.5973 4.3426 4.3433 5.4407 5.4437 6.9323 6.9344 13.5600 13.5610 16.2368 16.2371 17.1587 17.1598 18.6716 18.6730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.2602 0.2915 ( 2347 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9064 -5.9064 -5.2310 -5.2310 1.7856 1.7860 2.8351 2.8367 4.0900 4.0913 4.6148 4.6164 5.0639 5.0668 6.4245 6.4268 14.1230 14.1246 15.6470 15.6482 17.5913 17.5923 18.8182 18.8201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.2602 0.5033 ( 2344 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.3930 -6.3930 -5.4692 -5.4692 1.9095 1.9098 3.4890 3.4898 4.2173 4.2193 5.2791 5.2812 5.8366 5.8392 6.5030 6.5059 13.8460 13.8466 15.5256 15.5261 17.7837 17.7844 18.8587 18.8605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.2602 0.7152 ( 2335 PWs) bands (ev): -90.7415 -90.7415 -90.5591 -90.5591 -89.3202 -89.3202 -6.7768 -6.7768 -5.7383 -5.7383 2.2447 2.2451 3.7185 3.7192 4.7094 4.7117 5.7607 5.7607 6.3318 6.3333 6.7331 6.7331 13.6951 13.6954 15.5569 15.5574 18.0249 18.0260 18.6306 18.6309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.2602 0.9270 ( 2335 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -6.9650 -6.9650 -5.9342 -5.9341 2.6498 2.6501 3.9917 3.9932 4.5858 4.5881 6.0283 6.0305 6.5291 6.5322 6.8947 6.8999 14.2452 14.2456 16.0236 16.0246 17.3399 17.3406 18.8113 18.8131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.2602 1.1388 ( 2343 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -6.9267 -6.9267 -5.9887 -5.9886 2.9900 2.9906 3.5068 3.5071 4.6778 4.6791 5.7117 5.7133 6.8219 6.8283 7.1552 7.1617 13.9772 13.9774 15.9324 15.9335 17.6029 17.6044 18.3044 18.3054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.2602-0.7677 ( 2341 PWs) bands (ev): -90.7415 -90.7415 -90.5591 -90.5591 -89.3202 -89.3202 -6.6729 -6.6728 -5.8800 -5.8799 2.5090 2.5097 3.3484 3.3488 4.6790 4.6803 5.4018 5.4018 6.8120 6.8130 7.2629 7.2629 12.8143 12.8144 16.1252 16.1266 17.1475 17.1480 18.4449 18.4449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.2602-0.5559 ( 2345 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.2565 -6.2565 -5.6385 -5.6385 1.8265 1.8269 3.2105 3.2108 4.5872 4.5878 4.9209 4.9225 6.5117 6.5193 6.8900 6.8974 12.4161 12.4165 15.8093 15.8103 17.3539 17.3546 18.2822 18.2829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.2602-0.3440 ( 2346 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.7882 -5.7881 -5.3570 -5.3570 1.5382 1.5384 2.5894 2.5905 4.1538 4.1546 4.9283 4.9310 5.5694 5.5742 6.6960 6.6999 12.6306 12.6315 15.0984 15.0988 18.3772 18.3789 18.5979 18.5997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.2602-0.1322 ( 2360 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.4563 -5.4562 -5.1713 -5.1712 1.6142 1.6156 2.1447 2.1474 3.6329 3.6338 4.6327 4.6338 5.2383 5.2391 6.4558 6.4584 13.0839 13.0851 14.9375 14.9380 18.3138 18.3160 19.8360 19.8377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.2602 0.0796 ( 2352 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.5060 -5.5060 -5.1256 -5.1255 1.6910 1.6924 2.4198 2.4230 3.4337 3.4349 4.4889 4.4903 5.0489 5.0514 6.3601 6.3623 13.6298 13.6312 15.5543 15.5549 17.5121 17.5135 19.7145 19.7155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.0719 0.1943 ( 2358 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.5602 -5.5601 -5.2233 -5.2232 1.4463 1.4468 2.8275 2.8299 4.0127 4.0137 4.4061 4.4084 4.8601 4.8634 6.2119 6.2142 14.0960 14.0976 15.6585 15.6597 17.5058 17.5066 19.1592 19.1619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.0719 0.4062 ( 2356 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.7738 -5.7738 -5.3648 -5.3647 1.1638 1.1639 3.1096 3.1105 4.6511 4.6528 4.7685 4.7738 5.3299 5.3363 6.1921 6.1955 13.3170 13.3176 15.4724 15.4727 17.7581 17.7587 18.6673 18.6682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.0719 0.6180 ( 2348 PWs) bands (ev): -90.7413 -90.7413 -90.5589 -90.5589 -89.3200 -89.3200 -6.0717 -6.0717 -5.4866 -5.4866 1.2802 1.2804 3.4547 3.4550 4.5311 4.5330 5.2599 5.2599 5.7621 5.7636 6.4655 6.4655 12.7228 12.7231 15.4214 15.4219 18.0669 18.0671 18.4129 18.4135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.0719 0.8298 ( 2343 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.2890 -6.2890 -5.6043 -5.6042 1.8189 1.8192 3.5497 3.5504 4.3990 4.4005 5.2209 5.2237 5.9724 5.9765 6.5440 6.5480 13.0983 13.0988 15.7224 15.7231 17.4905 17.4909 18.7910 18.7916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.0719 1.0417 ( 2337 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.3534 -6.3534 -5.6694 -5.6694 2.5202 2.5210 2.9241 2.9247 4.3811 4.3819 5.2014 5.2034 6.0098 6.0139 6.7645 6.7696 13.4452 13.4461 15.3455 15.3458 18.1998 18.2022 18.6947 18.6976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.0719-0.8649 ( 2345 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.2565 -6.2565 -5.6385 -5.6385 1.8265 1.8269 3.2105 3.2108 4.5872 4.5878 4.9209 4.9225 6.5117 6.5193 6.8900 6.8974 12.4161 12.4165 15.8093 15.8103 17.3539 17.3546 18.2822 18.2829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.0719-0.6530 ( 2350 PWs) bands (ev): -90.7413 -90.7413 -90.5589 -90.5589 -89.3200 -89.3200 -6.0376 -6.0376 -5.5116 -5.5115 1.1438 1.1440 3.1145 3.1146 4.7141 4.7149 4.9930 4.9930 6.6652 6.6661 6.8748 6.8748 11.5617 11.5619 15.8990 15.9001 17.1694 17.1695 18.2728 18.2728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.0719-0.4412 ( 2344 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.7824 -5.7823 -5.3306 -5.3306 0.9245 0.9246 2.8929 2.8936 4.4440 4.4451 4.8059 4.8068 6.1698 6.1753 6.7465 6.7513 11.8801 11.8805 15.8518 15.8528 17.3340 17.3345 17.9101 17.9109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.0719-0.2294 ( 2347 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.5970 -5.5970 -5.1623 -5.1623 1.2210 1.2213 2.7881 2.7903 3.5874 3.5890 4.7773 4.7803 5.2252 5.2306 6.6441 6.6468 12.9378 12.9387 15.4519 15.4523 18.0381 18.0397 18.5046 18.5065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.0719-0.0175 ( 2353 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.5221 -5.5221 -5.1110 -5.1109 1.7346 1.7360 2.4725 2.4757 3.5527 3.5544 4.2900 4.2928 4.8640 4.8665 6.4451 6.4468 13.8603 13.8618 15.5597 15.5605 17.6895 17.6910 19.5320 19.5345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.8837 0.0972 ( 2344 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9994 -5.9994 -5.1128 -5.1128 1.8950 1.8957 3.2718 3.2750 3.6135 3.6160 4.0518 4.0537 5.0297 5.0320 6.8311 6.8325 14.4933 14.4946 16.2299 16.2309 17.3310 17.3316 19.0016 19.0031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.8837 0.3090 ( 2348 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9094 -5.9094 -5.2007 -5.2007 1.2850 1.2852 3.1164 3.1177 3.8974 3.8985 4.6493 4.6499 5.7052 5.7080 6.5593 6.5617 13.4391 13.4395 15.8907 15.8911 17.5767 17.5777 18.2803 18.2810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.8837 0.5208 ( 2340 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.7952 -5.7952 -5.3167 -5.3166 0.9242 0.9242 2.9796 2.9798 4.3253 4.3258 5.0373 5.0373 6.0200 6.0204 6.4385 6.4385 12.4724 12.4727 15.6838 15.6845 17.6244 17.6248 18.3675 18.3687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.8837 0.7327 ( 2351 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.7557 -5.7557 -5.3735 -5.3734 1.0244 1.0245 3.0235 3.0243 4.6031 4.6039 4.7374 4.7395 5.7486 5.7538 6.4486 6.4526 12.5130 12.5135 15.7359 15.7366 17.4585 17.4590 18.3674 18.3682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.8837 0.9445 ( 2352 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.7806 -5.7805 -5.3699 -5.3699 1.5774 1.5777 2.6094 2.6104 4.3253 4.3265 4.8816 4.8842 5.3774 5.3800 6.5465 6.5500 12.9252 12.9262 15.0780 15.0782 18.3200 18.3210 18.9052 18.9068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.8837-0.9620 ( 2346 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.7882 -5.7881 -5.3570 -5.3570 1.5382 1.5384 2.5894 2.5905 4.1538 4.1546 4.9283 4.9310 5.5694 5.5742 6.6960 6.6999 12.6306 12.6315 15.0984 15.0988 18.3772 18.3789 18.5979 18.5997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.8837-0.7502 ( 2344 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.7824 -5.7823 -5.3306 -5.3306 0.9245 0.9246 2.8929 2.8936 4.4440 4.4451 4.8059 4.8068 6.1698 6.1753 6.7465 6.7513 11.8801 11.8805 15.8518 15.8528 17.3340 17.3345 17.9101 17.9109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.8837-0.5384 ( 2341 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8241 -5.8241 -5.2658 -5.2658 0.7841 0.7841 2.8116 2.8117 4.4749 4.4753 4.8960 4.8960 6.5635 6.5640 6.6579 6.6579 11.7373 11.7376 15.9593 15.9603 17.1519 17.1520 18.3014 18.3015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.8837-0.3265 ( 2340 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9221 -5.9221 -5.1715 -5.1715 1.1573 1.1575 2.9446 2.9455 4.0658 4.0676 4.5167 4.5177 6.0330 6.0359 6.8489 6.8515 12.7180 12.7185 16.2304 16.2313 17.3396 17.3399 17.7578 17.7587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.8837-0.1147 ( 2342 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -6.0020 -6.0020 -5.1047 -5.1047 1.8362 1.8368 3.2738 3.2778 3.4936 3.4982 4.0757 4.0774 5.2006 5.2030 6.9446 6.9461 14.1014 14.1024 16.2380 16.2386 17.4913 17.4921 18.5957 18.5971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6955-0.0000 ( 2337 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.6495 -6.6495 -5.2407 -5.2407 2.5548 2.5568 2.8945 2.8965 4.1563 4.1609 4.6092 4.6117 5.6818 5.6833 7.3605 7.3616 15.0750 15.0761 16.5939 16.5943 17.2488 17.2495 18.4865 18.4880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6955 0.2118 ( 2330 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.5517 -6.5517 -5.2291 -5.2290 2.2362 2.2376 2.8374 2.8391 3.9026 3.9043 4.8887 4.8896 6.1727 6.1742 7.2043 7.2056 14.0734 14.0738 16.5679 16.5683 17.1331 17.1342 18.1723 18.1728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6955 0.4237 ( 2342 PWs) bands (ev): -90.7413 -90.7413 -90.5589 -90.5589 -89.3200 -89.3200 -6.2831 -6.2831 -5.2005 -5.2005 1.5602 1.5606 2.9938 2.9949 3.6507 3.6512 5.1243 5.1243 6.6681 6.6681 6.8158 6.8158 12.9207 12.9210 16.3993 16.4003 16.9256 16.9257 18.4085 18.4100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6955 0.6355 ( 2340 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9221 -5.9221 -5.1715 -5.1715 1.1573 1.1575 2.9446 2.9455 4.0658 4.0676 4.5167 4.5177 6.0330 6.0359 6.8489 6.8515 12.7180 12.7185 16.2304 16.2313 17.3396 17.3399 17.7577 17.7587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6955 0.8474 ( 2347 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.5970 -5.5970 -5.1623 -5.1623 1.2210 1.2213 2.7881 2.7903 3.5874 3.5890 4.7773 4.7803 5.2252 5.2306 6.6441 6.6468 12.9378 12.9387 15.4519 15.4523 18.0381 18.0397 18.5046 18.5065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6955-1.0592 ( 2360 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.4563 -5.4562 -5.1713 -5.1712 1.6142 1.6156 2.1447 2.1474 3.6329 3.6338 4.6327 4.6338 5.2383 5.2391 6.4558 6.4584 13.0839 13.0851 14.9375 14.9380 18.3138 18.3160 19.8361 19.8378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6955-0.8474 ( 2347 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.5970 -5.5970 -5.1623 -5.1623 1.2210 1.2213 2.7881 2.7903 3.5874 3.5890 4.7773 4.7803 5.2252 5.2306 6.6441 6.6468 12.9378 12.9387 15.4519 15.4523 18.0381 18.0397 18.5046 18.5065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6955-0.6355 ( 2340 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9221 -5.9221 -5.1715 -5.1715 1.1573 1.1575 2.9446 2.9455 4.0658 4.0676 4.5167 4.5177 6.0330 6.0359 6.8489 6.8515 12.7180 12.7185 16.2304 16.2313 17.3396 17.3399 17.7577 17.7587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6955-0.4237 ( 2342 PWs) bands (ev): -90.7413 -90.7413 -90.5589 -90.5589 -89.3200 -89.3200 -6.2831 -6.2831 -5.2005 -5.2005 1.5602 1.5606 2.9938 2.9949 3.6507 3.6512 5.1243 5.1243 6.6681 6.6681 6.8158 6.8158 12.9207 12.9210 16.3993 16.4003 16.9256 16.9257 18.4077 18.4086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6955-0.2118 ( 2330 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.5517 -6.5517 -5.2291 -5.2290 2.2362 2.2376 2.8374 2.8391 3.9026 3.9043 4.8887 4.8896 6.1727 6.1742 7.2043 7.2056 14.0734 14.0738 16.5679 16.5683 17.1331 17.1342 18.1723 18.1728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5072-0.0972 ( 2332 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -7.2255 -7.2255 -5.4914 -5.4914 1.8391 1.8393 3.8752 3.8755 5.1213 5.1238 5.6113 5.6129 6.5758 6.5765 7.5536 7.5547 15.2388 15.2394 15.8399 15.8401 17.6028 17.6044 18.0526 18.0538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5072 0.1147 ( 2331 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -7.2176 -7.2176 -5.5062 -5.5062 1.8775 1.8777 3.8708 3.8712 5.0418 5.0444 5.5030 5.5046 6.7415 6.7427 7.6220 7.6233 14.9351 14.9354 15.9961 15.9962 17.5225 17.5239 18.0616 18.0633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5072 0.3265 ( 2344 PWs) bands (ev): -90.7415 -90.7415 -90.5591 -90.5591 -89.3202 -89.3202 -6.9691 -6.9691 -5.4223 -5.4223 2.1861 2.1869 3.0739 3.0747 4.4536 4.4538 5.5006 5.5006 7.1134 7.1134 7.3437 7.3440 13.8117 13.8118 16.1343 16.1344 17.3650 17.3665 18.3241 18.3242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5072 0.5384 ( 2330 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.5218 -6.5218 -5.2720 -5.2720 2.1687 2.1699 2.8017 2.8031 4.0348 4.0367 4.7687 4.7698 6.4190 6.4210 7.3044 7.3064 13.5225 13.5229 16.5558 16.5562 17.1446 17.1456 17.8797 17.8803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5072 0.7502 ( 2339 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9737 -5.9736 -5.1360 -5.1360 1.7343 1.7348 2.9949 2.9971 3.5945 3.5973 4.3426 4.3433 5.4407 5.4437 6.9323 6.9344 13.5600 13.5610 16.2368 16.2371 17.1587 17.1598 18.6716 18.6730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5072-1.1563 ( 2352 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.5060 -5.5060 -5.1256 -5.1255 1.6910 1.6924 2.4198 2.4230 3.4337 3.4349 4.4889 4.4903 5.0489 5.0514 6.3601 6.3623 13.6298 13.6312 15.5543 15.5549 17.5121 17.5135 19.7145 19.7155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5072-0.9445 ( 2353 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.5221 -5.5221 -5.1110 -5.1109 1.7346 1.7360 2.4725 2.4757 3.5527 3.5544 4.2900 4.2928 4.8640 4.8665 6.4451 6.4468 13.8603 13.8618 15.5597 15.5605 17.6895 17.6910 19.5320 19.5345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5072-0.7327 ( 2342 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -6.0020 -6.0020 -5.1047 -5.1047 1.8362 1.8368 3.2738 3.2778 3.4936 3.4982 4.0757 4.0774 5.2006 5.2030 6.9446 6.9461 14.1014 14.1024 16.2380 16.2386 17.4913 17.4921 18.5957 18.5972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5072-0.5208 ( 2330 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.5517 -6.5517 -5.2291 -5.2290 2.2362 2.2376 2.8374 2.8391 3.9026 3.9043 4.8887 4.8896 6.1727 6.1742 7.2043 7.2056 14.0734 14.0738 16.5679 16.5683 17.1331 17.1342 18.1723 18.1728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5072-0.3090 ( 2334 PWs) bands (ev): -90.7415 -90.7415 -90.5591 -90.5591 -89.3202 -89.3202 -6.9909 -6.9909 -5.3848 -5.3848 2.0970 2.0976 3.1441 3.1447 4.5084 4.5087 5.6343 5.6343 6.9143 6.9143 7.1662 7.1665 14.2311 14.2312 16.0511 16.0512 17.4266 17.4279 18.4342 18.4344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4785-0.2915 ( 2328 PWs) bands (ev): -90.7415 -90.7415 -90.5591 -90.5591 -89.3202 -89.3202 -6.9629 -6.9629 -5.4373 -5.4373 2.1150 2.1155 3.2225 3.2229 4.6585 4.6591 5.7751 5.7751 6.7211 6.7211 6.8504 6.8508 14.5661 14.5661 15.5120 15.5121 17.8948 17.8966 18.3636 18.3640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4785-0.0796 ( 2332 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -7.1811 -7.1811 -5.5766 -5.5766 1.9901 1.9903 3.8689 3.8693 5.0774 5.0793 5.8087 5.8095 6.4809 6.4813 7.3245 7.3260 15.2356 15.2365 15.6786 15.6795 17.6063 17.6076 18.2184 18.2201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4785 0.1322 ( 2336 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -7.1583 -7.1583 -5.6170 -5.6170 2.1080 2.1083 3.8119 3.8122 4.9101 4.9119 5.5178 5.5186 6.9025 6.9050 7.5036 7.5062 14.5844 14.5846 15.9677 15.9680 17.5531 17.5544 18.1250 18.1270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4785 0.3440 ( 2340 PWs) bands (ev): -90.7415 -90.7415 -90.5591 -90.5591 -89.3202 -89.3202 -6.8999 -6.8999 -5.5405 -5.5405 2.3902 2.3914 2.9742 2.9754 4.5233 4.5237 5.4096 5.4096 7.2576 7.2577 7.3219 7.3223 13.3871 13.3873 16.0205 16.0211 17.3501 17.3513 18.1526 18.1526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4785 0.5559 ( 2330 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.4523 -6.4523 -5.3739 -5.3739 2.0428 2.0436 2.8617 2.8626 4.2764 4.2785 4.7233 4.7246 6.6113 6.6148 7.2435 7.2470 12.9874 12.9879 16.1742 16.1750 17.3837 17.3850 17.7301 17.7308 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4785-1.3507 ( 2340 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9188 -5.9188 -5.2011 -5.2011 1.6308 1.6312 2.7780 2.7795 3.7271 3.7289 4.6466 4.6478 5.6499 5.6542 6.8420 6.8452 13.0365 13.0376 15.8764 15.8770 17.2554 17.2567 18.6858 18.6875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4785-1.1388 ( 2350 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.4842 -5.4842 -5.1455 -5.1454 1.6476 1.6489 2.3070 2.3098 3.4541 3.4551 4.6538 4.6548 5.1491 5.1517 6.3512 6.3538 13.3399 13.3413 15.4195 15.4202 17.5224 17.5239 19.8797 19.8838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4785-0.9270 ( 2349 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.5279 -5.5279 -5.1057 -5.1056 1.7532 1.7547 2.4817 2.4849 3.6619 3.6647 4.1769 4.1812 4.7640 4.7667 6.4917 6.4933 13.9302 13.9318 15.5947 15.5957 17.6880 17.6896 19.5860 19.5898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4785-0.7152 ( 2344 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9994 -5.9994 -5.1128 -5.1128 1.8950 1.8957 3.2718 3.2750 3.6135 3.6160 4.0518 4.0537 5.0297 5.0320 6.8311 6.8325 14.4933 14.4946 16.2299 16.2309 17.3310 17.3316 19.0016 19.0032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4785-0.5033 ( 2335 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.5382 -6.5382 -5.2541 -5.2540 2.1827 2.1836 2.9936 2.9948 3.9391 3.9407 5.0500 5.0508 5.9452 5.9466 6.9715 6.9727 14.5529 14.5536 15.8490 15.8495 17.6714 17.6729 18.4158 18.4165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2902-0.3886 ( 2332 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -7.1811 -7.1811 -5.5766 -5.5766 1.9901 1.9903 3.8689 3.8693 5.0774 5.0793 5.8087 5.8095 6.4809 6.4813 7.3245 7.3260 15.2356 15.2365 15.6786 15.6795 17.6063 17.6076 18.2184 18.2201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2902-0.1768 ( 2334 PWs) bands (ev): -90.7417 -90.7417 -90.5592 -90.5592 -89.3205 -89.3205 -7.5347 -7.5347 -5.8455 -5.8455 1.6817 1.6818 4.7193 4.7199 6.1608 6.1632 6.4173 6.4173 7.0840 7.0859 7.1941 7.1943 14.9952 14.9953 15.7105 15.7109 17.5457 17.5480 18.3312 18.3312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2902 0.0350 ( 2340 PWs) bands (ev): -90.7418 -90.7418 -90.5593 -90.5593 -89.3205 -89.3205 -7.6340 -7.6340 -5.9907 -5.9907 1.6911 1.6912 5.3284 5.3300 5.9029 5.9050 6.5367 6.5383 7.2933 7.2969 7.5719 7.5756 15.0403 15.0406 16.1225 16.1232 16.8661 16.8670 18.0147 18.0159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2902 0.2469 ( 2341 PWs) bands (ev): -90.7417 -90.7417 -90.5593 -90.5593 -89.3205 -89.3205 -7.4670 -7.4670 -5.9714 -5.9714 1.9982 1.9983 4.6817 4.6824 5.6767 5.6785 6.0363 6.0363 7.3169 7.3179 7.7268 7.7268 14.5847 14.5848 15.8386 15.8394 17.7009 17.7032 17.9152 17.9152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2902 0.4587 ( 2342 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -7.0546 -7.0546 -5.7941 -5.7941 2.4981 2.4985 3.6840 3.6843 4.7917 4.7929 5.6097 5.6102 6.9656 6.9717 7.2798 7.2860 14.2421 14.2423 15.9184 15.9191 17.6460 17.6477 18.1899 18.1909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2902-1.4478 ( 2338 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.4614 -6.4614 -5.5257 -5.5257 2.5251 2.5261 2.9550 2.9560 4.1936 4.1953 5.0817 5.0826 6.0087 6.0125 6.8682 6.8722 13.8803 13.8813 15.6124 15.6130 18.0191 18.0207 18.5013 18.5043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2902-1.2360 ( 2349 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8344 -5.8344 -5.3131 -5.3131 1.6692 1.6695 2.6935 2.6947 4.2842 4.2852 4.8123 4.8146 5.2016 5.2036 6.3949 6.3981 13.4865 13.4878 15.2921 15.2926 18.0261 18.0272 18.8727 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2902-1.0241 ( 2345 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.5781 -5.5781 -5.1946 -5.1946 1.3401 1.3405 2.7922 2.7943 3.8503 3.8513 4.5928 4.5959 4.9507 4.9556 6.4498 6.4521 13.5378 13.5389 15.4800 15.4805 17.9749 17.9757 18.8016 18.8041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2902-0.8123 ( 2342 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -6.0020 -6.0020 -5.1047 -5.1047 1.8362 1.8368 3.2738 3.2778 3.4936 3.4982 4.0757 4.0774 5.2006 5.2030 6.9446 6.9461 14.1014 14.1024 16.2380 16.2386 17.4913 17.4921 18.5957 18.5972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2902-0.6005 ( 2332 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.6267 -6.6267 -5.2780 -5.2780 2.5504 2.5521 2.9148 2.9166 4.1173 4.1211 4.6964 4.6980 5.7448 5.7465 7.2833 7.2846 14.9004 14.9015 16.4015 16.4021 17.3478 17.3483 18.3734 18.3751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1020-0.4858 ( 2336 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -7.1583 -7.1583 -5.6170 -5.6170 2.1080 2.1083 3.8119 3.8122 4.9101 4.9119 5.5178 5.5186 6.9025 6.9050 7.5036 7.5062 14.5844 14.5846 15.9677 15.9680 17.5531 17.5544 18.1250 18.1270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1020-0.2740 ( 2340 PWs) bands (ev): -90.7418 -90.7418 -90.5593 -90.5593 -89.3205 -89.3205 -7.6340 -7.6340 -5.9907 -5.9907 1.6911 1.6912 5.3284 5.3300 5.9029 5.9050 6.5367 6.5383 7.2933 7.2969 7.5719 7.5756 15.0403 15.0406 16.1225 16.1232 16.8661 16.8670 18.0147 18.0159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1020-0.0621 ( 2349 PWs) bands (ev): -90.7419 -90.7419 -90.5594 -90.5594 -89.3207 -89.3207 -7.8646 -7.8646 -6.2514 -6.2514 1.5756 1.5756 6.1561 6.1586 6.6527 6.6568 6.9930 6.9930 7.6831 7.6834 7.7274 7.7285 14.8928 14.8929 16.3768 16.3770 16.7648 16.7652 17.3613 17.3613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1020 0.1497 ( 2351 PWs) bands (ev): -90.7419 -90.7419 -90.5594 -90.5594 -89.3207 -89.3207 -7.8215 -7.8215 -6.3309 -6.3309 1.7752 1.7752 6.0293 6.0315 6.6575 6.6618 6.7160 6.7162 7.5252 7.5272 8.0470 8.0470 14.9562 14.9565 16.2596 16.2605 17.1322 17.1338 17.2719 17.2719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1020 0.3616 ( 2347 PWs) bands (ev): -90.7418 -90.7418 -90.5593 -90.5593 -89.3205 -89.3205 -7.5090 -7.5090 -6.2133 -6.2133 2.2407 2.2408 5.1893 5.1926 5.5609 5.5653 6.5300 6.5329 7.1902 7.1929 7.5115 7.5144 15.0376 15.0379 16.2256 16.2270 17.0351 17.0363 18.1955 18.1966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1020-1.5450 ( 2335 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -6.9650 -6.9650 -5.9342 -5.9341 2.6498 2.6501 3.9917 3.9932 4.5858 4.5881 6.0283 6.0305 6.5291 6.5322 6.8947 6.8999 14.2452 14.2456 16.0236 16.0246 17.3399 17.3406 18.8112 18.8131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1020-1.3331 ( 2343 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.2890 -6.2890 -5.6043 -5.6042 1.8189 1.8192 3.5497 3.5504 4.3990 4.4005 5.2209 5.2237 5.9724 5.9765 6.5440 6.5480 13.0983 13.0988 15.7224 15.7231 17.4905 17.4909 18.7910 18.7916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1020-1.1213 ( 2351 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.7557 -5.7557 -5.3735 -5.3734 1.0244 1.0245 3.0235 3.0243 4.6031 4.6039 4.7374 4.7395 5.7486 5.7538 6.4486 6.4526 12.5130 12.5135 15.7359 15.7366 17.4585 17.4590 18.3674 18.3682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1020-0.9095 ( 2340 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9221 -5.9221 -5.1715 -5.1715 1.1573 1.1575 2.9446 2.9455 4.0658 4.0676 4.5167 4.5177 6.0330 6.0359 6.8489 6.8515 12.7180 12.7185 16.2304 16.2313 17.3396 17.3399 17.7577 17.7587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1020-0.6976 ( 2330 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.5218 -6.5218 -5.2720 -5.2720 2.1687 2.1699 2.8017 2.8031 4.0348 4.0367 4.7687 4.7698 6.4190 6.4210 7.3044 7.3064 13.5225 13.5229 16.5558 16.5562 17.1446 17.1456 17.8797 17.8803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0863-0.5830 ( 2340 PWs) bands (ev): -90.7415 -90.7415 -90.5591 -90.5591 -89.3202 -89.3202 -6.8999 -6.8999 -5.5405 -5.5405 2.3902 2.3914 2.9742 2.9754 4.5233 4.5237 5.4096 5.4096 7.2576 7.2577 7.3219 7.3223 13.3871 13.3873 16.0205 16.0211 17.3501 17.3513 18.1526 18.1526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0863-0.3711 ( 2341 PWs) bands (ev): -90.7417 -90.7417 -90.5593 -90.5593 -89.3205 -89.3205 -7.4670 -7.4670 -5.9714 -5.9714 1.9982 1.9983 4.6817 4.6824 5.6767 5.6785 6.0363 6.0363 7.3169 7.3179 7.7268 7.7268 14.5847 14.5848 15.8386 15.8394 17.7009 17.7032 17.9152 17.9152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0863-0.1593 ( 2351 PWs) bands (ev): -90.7419 -90.7419 -90.5594 -90.5594 -89.3207 -89.3207 -7.8215 -7.8215 -6.3309 -6.3309 1.7752 1.7752 6.0293 6.0315 6.6575 6.6618 6.7160 6.7162 7.5252 7.5272 8.0470 8.0470 14.9562 14.9565 16.2596 16.2605 17.1322 17.1338 17.2719 17.2719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0863 0.0526 ( 2347 PWs) bands (ev): -90.7420 -90.7420 -90.5594 -90.5594 -89.3207 -89.3207 -7.9116 -7.9116 -6.5178 -6.5178 1.8479 1.8479 6.0204 6.0204 7.1550 7.1550 7.1664 7.1664 7.9789 7.9789 7.9909 7.9909 14.8230 14.8230 16.4877 16.4877 16.9979 16.9979 17.0001 17.0001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0863 0.2644 ( 2348 PWs) bands (ev): -90.7419 -90.7419 -90.5594 -90.5594 -89.3207 -89.3207 -7.7266 -7.7266 -6.4931 -6.4931 2.2059 2.2060 5.5770 5.5783 6.4361 6.4386 7.0120 7.0120 7.6479 7.6480 7.7007 7.7017 15.0822 15.0825 16.5687 16.5689 16.9709 16.9711 17.5959 17.5959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0863-1.6421 ( 2349 PWs) bands (ev): -90.7417 -90.7417 -90.5593 -90.5593 -89.3205 -89.3205 -7.2871 -7.2871 -6.2654 -6.2654 2.7119 2.7120 4.5415 4.5434 5.4028 5.4064 6.3300 6.3300 6.9169 6.9186 7.2908 7.2908 14.5597 14.5598 16.1881 16.1888 17.4552 17.4556 18.7741 18.7752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0863-1.4303 ( 2346 PWs) bands (ev): -90.7415 -90.7415 -90.5591 -90.5591 -89.3202 -89.3202 -6.6586 -6.6586 -5.9020 -5.9020 2.3122 2.3126 4.0415 4.0445 4.4406 4.4455 5.6168 5.6168 6.3674 6.3690 6.9276 6.9276 13.1388 13.1391 15.8457 15.8465 17.7472 17.7473 18.5776 18.5786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0863-1.2185 ( 2362 PWs) bands (ev): -90.7413 -90.7413 -90.5589 -90.5589 -89.3200 -89.3200 -6.0153 -6.0153 -5.5457 -5.5457 1.1782 1.1784 3.3298 3.3299 4.6758 4.6772 5.1089 5.1089 6.1708 6.1721 6.6869 6.6869 12.0079 12.0082 15.7340 15.7349 17.5706 17.5708 18.5002 18.5014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0863-1.0066 ( 2341 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8241 -5.8241 -5.2658 -5.2658 0.7841 0.7841 2.8116 2.8117 4.4749 4.4753 4.8960 4.8960 6.5635 6.5640 6.6579 6.6579 11.7373 11.7376 15.9593 15.9603 17.1519 17.1520 18.3014 18.3018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0863-0.7948 ( 2336 PWs) bands (ev): -90.7413 -90.7413 -90.5589 -90.5589 -89.3200 -89.3200 -6.2552 -6.2552 -5.2309 -5.2309 1.4228 1.4232 2.8289 2.8296 3.9940 3.9941 5.0034 5.0034 6.8617 6.8617 7.0921 7.0922 12.2961 12.2963 16.3046 16.3048 16.8633 16.8639 18.1377 18.1377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2745-0.6801 ( 2330 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.4523 -6.4523 -5.3739 -5.3739 2.0428 2.0436 2.8617 2.8626 4.2764 4.2785 4.7233 4.7246 6.6113 6.6148 7.2435 7.2470 12.9874 12.9879 16.1742 16.1750 17.3837 17.3850 17.7301 17.7308 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2745-0.4683 ( 2342 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -7.0546 -7.0546 -5.7941 -5.7941 2.4981 2.4985 3.6840 3.6843 4.7917 4.7929 5.6097 5.6102 6.9656 6.9717 7.2798 7.2860 14.2421 14.2423 15.9184 15.9191 17.6460 17.6477 18.1899 18.1909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2745-0.2564 ( 2347 PWs) bands (ev): -90.7418 -90.7418 -90.5593 -90.5593 -89.3205 -89.3205 -7.5090 -7.5090 -6.2133 -6.2133 2.2407 2.2408 5.1893 5.1926 5.5609 5.5653 6.5300 6.5329 7.1902 7.1929 7.5115 7.5144 15.0376 15.0379 16.2256 16.2270 17.0351 17.0363 18.1955 18.1966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2745-0.0446 ( 2348 PWs) bands (ev): -90.7419 -90.7419 -90.5594 -90.5594 -89.3207 -89.3207 -7.7266 -7.7266 -6.4931 -6.4931 2.2059 2.2060 5.5770 5.5783 6.4361 6.4386 7.0120 7.0120 7.6479 7.6480 7.7007 7.7017 15.0822 15.0825 16.5687 16.5689 16.9709 16.9711 17.5959 17.5959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2745 0.1672 ( 2339 PWs) bands (ev): -90.7419 -90.7419 -90.5594 -90.5594 -89.3207 -89.3207 -7.6789 -7.6789 -6.5685 -6.5685 2.4362 2.4362 5.2869 5.2877 6.6096 6.6122 6.7644 6.7645 7.4886 7.4904 7.9645 7.9645 15.1333 15.1338 16.4430 16.4446 17.4487 17.4499 17.5315 17.5315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2745-1.7393 ( 2349 PWs) bands (ev): -90.7418 -90.7418 -90.5593 -90.5593 -89.3205 -89.3205 -7.3721 -7.3721 -6.4250 -6.4250 2.8797 2.8797 4.6956 4.6974 5.4543 5.4575 6.4504 6.4539 7.2126 7.2146 7.4552 7.4575 15.0392 15.0395 16.2960 16.2978 17.2966 17.2980 18.0226 18.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2745-1.5275 ( 2343 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -6.8489 -6.8489 -6.0965 -6.0965 2.9903 2.9906 3.9867 3.9898 4.3567 4.3607 5.9016 5.9045 6.5921 6.5960 6.9486 6.9539 13.9425 13.9428 16.0670 16.0682 17.3295 17.3303 18.6256 18.6272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2745-1.3156 ( 2347 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.2223 -6.2223 -5.6834 -5.6834 1.7908 1.7911 3.4187 3.4191 4.5641 4.5651 5.0650 5.0677 6.2258 6.2314 6.7180 6.7234 12.5912 12.5916 15.7904 15.7914 17.3406 17.3411 18.6427 18.6436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2745-1.1038 ( 2344 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.7824 -5.7823 -5.3306 -5.3306 0.9245 0.9246 2.8929 2.8936 4.4440 4.4451 4.8059 4.8068 6.1698 6.1753 6.7465 6.7513 11.8801 11.8805 15.8518 15.8528 17.3340 17.3345 17.9101 17.9109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2745-0.8920 ( 2342 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9108 -5.9108 -5.1731 -5.1731 1.0221 1.0222 2.7947 2.7955 4.2590 4.2615 4.5168 4.5184 6.3156 6.3193 7.0443 7.0476 12.0727 12.0732 16.3000 16.3010 17.1309 17.1313 17.4398 17.4404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.4197 0.1943 ( 2340 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9188 -5.9188 -5.2011 -5.2011 1.6308 1.6312 2.7780 2.7795 3.7271 3.7289 4.6466 4.6478 5.6499 5.6542 6.8420 6.8452 13.0365 13.0376 15.8764 15.8770 17.2554 17.2567 18.6858 18.6875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.4197 0.4062 ( 2338 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.4614 -6.4614 -5.5257 -5.5257 2.5251 2.5261 2.9550 2.9560 4.1936 4.1953 5.0817 5.0826 6.0087 6.0125 6.8682 6.8722 13.8803 13.8813 15.6124 15.6130 18.0191 18.0207 18.5013 18.5043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.4197 0.6180 ( 2335 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -6.9650 -6.9650 -5.9342 -5.9341 2.6498 2.6501 3.9917 3.9932 4.5858 4.5881 6.0283 6.0305 6.5291 6.5322 6.8947 6.8999 14.2452 14.2456 16.0236 16.0246 17.3399 17.3406 18.8113 18.8131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.4197 0.8298 ( 2349 PWs) bands (ev): -90.7417 -90.7417 -90.5593 -90.5593 -89.3205 -89.3205 -7.2871 -7.2871 -6.2654 -6.2654 2.7119 2.7120 4.5415 4.5434 5.4028 5.4064 6.3300 6.3300 6.9169 6.9186 7.2908 7.2908 14.5597 14.5598 16.1881 16.1888 17.4552 17.4556 18.7740 18.7752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.4197 1.0417 ( 2349 PWs) bands (ev): -90.7418 -90.7418 -90.5593 -90.5593 -89.3205 -89.3205 -7.3721 -7.3721 -6.4250 -6.4250 2.8797 2.8797 4.6956 4.6974 5.4543 5.4575 6.4504 6.4539 7.2126 7.2146 7.4552 7.4575 15.0392 15.0395 16.2960 16.2978 17.2966 17.2980 18.0226 18.0237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.4197-0.8649 ( 2347 PWs) bands (ev): -90.7417 -90.7417 -90.5593 -90.5593 -89.3205 -89.3205 -7.2107 -7.2107 -6.3743 -6.3743 3.2075 3.2075 4.0375 4.0386 5.3925 5.3952 6.0979 6.0979 6.9328 6.9344 7.6155 7.6156 14.4224 14.4224 16.3474 16.3489 17.3829 17.3835 18.4807 18.4830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.4197-0.6530 ( 2344 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -6.8286 -6.8285 -6.1229 -6.1229 3.2538 3.2543 3.5535 3.5544 4.5174 4.5194 5.7903 5.7929 6.6660 6.6707 7.0652 7.0705 13.8595 13.8597 16.0063 16.0074 17.4417 17.4427 18.4658 18.4672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.4197-0.4412 ( 2340 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.2984 -6.2984 -5.7379 -5.7378 2.5201 2.5209 2.9056 2.9061 4.4900 4.4908 5.2207 5.2233 5.9803 5.9829 6.7539 6.7591 13.2824 13.2831 15.2495 15.2497 18.2399 18.2427 18.7058 18.7092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.4197-0.2294 ( 2346 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.7882 -5.7881 -5.3570 -5.3570 1.5382 1.5384 2.5894 2.5905 4.1538 4.1546 4.9283 4.9310 5.5694 5.5742 6.6960 6.6999 12.6306 12.6315 15.0984 15.0988 18.3772 18.3789 18.5979 18.5997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.4197-0.0175 ( 2346 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.6105 -5.6105 -5.1380 -5.1379 1.1326 1.1329 2.8311 2.8341 3.3404 3.3430 4.9236 4.9264 5.4960 5.5019 6.7409 6.7443 12.4865 12.4875 15.6348 15.6353 17.3921 17.3936 18.6100 18.6114 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.2314 0.0972 ( 2350 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.4842 -5.4842 -5.1455 -5.1454 1.6476 1.6489 2.3070 2.3098 3.4541 3.4551 4.6538 4.6548 5.1491 5.1517 6.3512 6.3538 13.3399 13.3413 15.4195 15.4202 17.5224 17.5239 19.8797 19.8838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.2314 0.3090 ( 2349 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8344 -5.8344 -5.3131 -5.3131 1.6692 1.6695 2.6935 2.6947 4.2842 4.2852 4.8123 4.8146 5.2016 5.2036 6.3949 6.3981 13.4865 13.4878 15.2921 15.2926 18.0261 18.0272 18.8727 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.2314 0.5208 ( 2343 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.2890 -6.2890 -5.6043 -5.6042 1.8189 1.8192 3.5497 3.5504 4.3990 4.4005 5.2209 5.2237 5.9724 5.9765 6.5440 6.5480 13.0983 13.0988 15.7224 15.7231 17.4905 17.4909 18.7910 18.7916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.2314 0.7327 ( 2346 PWs) bands (ev): -90.7415 -90.7415 -90.5591 -90.5591 -89.3202 -89.3202 -6.6586 -6.6586 -5.9020 -5.9020 2.3122 2.3126 4.0415 4.0445 4.4406 4.4455 5.6168 5.6168 6.3674 6.3690 6.9276 6.9276 13.1388 13.1391 15.8457 15.8465 17.7472 17.7473 18.5776 18.5786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.2314 0.9445 ( 2343 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -6.8489 -6.8489 -6.0965 -6.0965 2.9903 2.9906 3.9867 3.9898 4.3567 4.3607 5.9016 5.9045 6.5921 6.5960 6.9486 6.9539 13.9425 13.9428 16.0670 16.0682 17.3295 17.3303 18.6256 18.6272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.2314-0.9620 ( 2344 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -6.8286 -6.8285 -6.1229 -6.1229 3.2538 3.2543 3.5535 3.5544 4.5174 4.5194 5.7903 5.7929 6.6660 6.6707 7.0652 7.0705 13.8595 13.8597 16.0063 16.0074 17.4417 17.4427 18.4658 18.4672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.2314-0.7502 ( 2344 PWs) bands (ev): -90.7415 -90.7415 -90.5591 -90.5591 -89.3202 -89.3202 -6.6051 -6.6050 -5.9696 -5.9696 2.4005 2.4009 3.8095 3.8104 4.5411 4.5437 5.4864 5.4864 6.5422 6.5436 7.1232 7.1232 12.8369 12.8370 16.0636 16.0647 17.3644 17.3645 18.7064 18.7079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.2314-0.5384 ( 2347 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.2223 -6.2223 -5.6834 -5.6834 1.7908 1.7911 3.4187 3.4191 4.5641 4.5651 5.0650 5.0677 6.2258 6.2314 6.7180 6.7234 12.5912 12.5916 15.7904 15.7914 17.3406 17.3411 18.6427 18.6435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.2314-0.3265 ( 2352 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.7806 -5.7805 -5.3699 -5.3699 1.5774 1.5777 2.6094 2.6104 4.3253 4.3265 4.8816 4.8842 5.3774 5.3800 6.5465 6.5500 12.9252 12.9262 15.0780 15.0782 18.3200 18.3210 18.9052 18.9068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.2314-0.1147 ( 2343 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.4644 -5.4644 -5.1637 -5.1636 1.6215 1.6229 2.1921 2.1948 3.5655 3.5664 4.6737 4.6746 5.2022 5.2038 6.4185 6.4211 13.1440 13.1454 15.0994 15.1001 17.9664 17.9682 19.8986 19.9040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.0432-0.0000 ( 2349 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.5279 -5.5279 -5.1057 -5.1056 1.7532 1.7547 2.4817 2.4849 3.6619 3.6647 4.1769 4.1812 4.7640 4.7667 6.4917 6.4933 13.9302 13.9318 15.5947 15.5957 17.6880 17.6896 19.5860 19.5898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.0432 0.2118 ( 2345 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.5781 -5.5781 -5.1946 -5.1946 1.3401 1.3405 2.7922 2.7943 3.8503 3.8513 4.5928 4.5959 4.9507 4.9556 6.4498 6.4521 13.5378 13.5389 15.4800 15.4805 17.9749 17.9757 18.8016 18.8041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.0432 0.4237 ( 2351 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.7557 -5.7557 -5.3735 -5.3734 1.0244 1.0245 3.0235 3.0243 4.6031 4.6039 4.7374 4.7395 5.7486 5.7538 6.4486 6.4526 12.5130 12.5135 15.7359 15.7366 17.4585 17.4590 18.3674 18.3682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.0432 0.6355 ( 2362 PWs) bands (ev): -90.7413 -90.7413 -90.5589 -90.5589 -89.3200 -89.3200 -6.0153 -6.0153 -5.5457 -5.5457 1.1782 1.1784 3.3298 3.3299 4.6758 4.6772 5.1089 5.1089 6.1708 6.1721 6.6869 6.6869 12.0079 12.0082 15.7340 15.7349 17.5706 17.5708 18.5002 18.5014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.0432 0.8474 ( 2347 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.2223 -6.2223 -5.6834 -5.6834 1.7908 1.7911 3.4187 3.4191 4.5641 4.5651 5.0650 5.0677 6.2258 6.2314 6.7180 6.7234 12.5912 12.5916 15.7904 15.7914 17.3406 17.3411 18.6427 18.6435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.0432-1.0592 ( 2340 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.2984 -6.2984 -5.7379 -5.7378 2.5201 2.5209 2.9056 2.9061 4.4900 4.4908 5.2207 5.2233 5.9803 5.9829 6.7539 6.7591 13.2824 13.2831 15.2495 15.2497 18.2399 18.2427 18.7058 18.7092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.0432-0.8474 ( 2347 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.2223 -6.2223 -5.6834 -5.6834 1.7908 1.7911 3.4187 3.4191 4.5641 4.5651 5.0650 5.0677 6.2258 6.2314 6.7180 6.7234 12.5912 12.5916 15.7904 15.7914 17.3406 17.3411 18.6427 18.6435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.0432-0.6355 ( 2362 PWs) bands (ev): -90.7413 -90.7413 -90.5589 -90.5589 -89.3200 -89.3200 -6.0153 -6.0153 -5.5457 -5.5457 1.1782 1.1784 3.3298 3.3299 4.6758 4.6772 5.1089 5.1089 6.1708 6.1721 6.6869 6.6869 12.0079 12.0082 15.7340 15.7349 17.5706 17.5708 18.5002 18.5014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.0432-0.4237 ( 2351 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.7557 -5.7557 -5.3735 -5.3734 1.0244 1.0245 3.0235 3.0243 4.6031 4.6039 4.7374 4.7395 5.7486 5.7538 6.4486 6.4526 12.5130 12.5135 15.7359 15.7366 17.4585 17.4590 18.3674 18.3682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.0432-0.2118 ( 2345 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.5781 -5.5781 -5.1946 -5.1946 1.3401 1.3405 2.7922 2.7943 3.8503 3.8513 4.5928 4.5959 4.9507 4.9556 6.4498 6.4521 13.5378 13.5389 15.4800 15.4805 17.9749 17.9757 18.8016 18.8041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.8549-0.0972 ( 2344 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9994 -5.9994 -5.1128 -5.1128 1.8950 1.8957 3.2718 3.2750 3.6135 3.6160 4.0518 4.0537 5.0297 5.0320 6.8311 6.8325 14.4933 14.4946 16.2299 16.2309 17.3310 17.3316 19.0016 19.0032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.8549 0.1147 ( 2342 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -6.0020 -6.0020 -5.1047 -5.1047 1.8362 1.8368 3.2738 3.2778 3.4936 3.4982 4.0757 4.0774 5.2006 5.2030 6.9446 6.9461 14.1014 14.1024 16.2380 16.2386 17.4913 17.4921 18.5957 18.5971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.8549 0.3265 ( 2340 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9221 -5.9221 -5.1715 -5.1715 1.1573 1.1575 2.9446 2.9455 4.0658 4.0676 4.5167 4.5177 6.0330 6.0359 6.8489 6.8515 12.7180 12.7185 16.2304 16.2313 17.3396 17.3399 17.7578 17.7587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.8549 0.5384 ( 2341 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8241 -5.8241 -5.2658 -5.2658 0.7841 0.7841 2.8116 2.8117 4.4749 4.4753 4.8960 4.8960 6.5635 6.5640 6.6579 6.6579 11.7373 11.7376 15.9593 15.9603 17.1519 17.1520 18.3014 18.3014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.8549 0.7502 ( 2344 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.7824 -5.7823 -5.3306 -5.3306 0.9245 0.9246 2.8929 2.8936 4.4440 4.4451 4.8059 4.8068 6.1698 6.1753 6.7465 6.7513 11.8801 11.8805 15.8518 15.8528 17.3340 17.3345 17.9101 17.9109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.8549-1.1563 ( 2346 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.7882 -5.7881 -5.3570 -5.3570 1.5382 1.5384 2.5894 2.5905 4.1538 4.1546 4.9283 4.9310 5.5694 5.5742 6.6960 6.6999 12.6306 12.6315 15.0984 15.0988 18.3772 18.3789 18.5979 18.5997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.8549-0.9445 ( 2352 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.7806 -5.7805 -5.3699 -5.3699 1.5774 1.5777 2.6094 2.6104 4.3253 4.3265 4.8816 4.8842 5.3774 5.3800 6.5465 6.5500 12.9252 12.9262 15.0780 15.0782 18.3200 18.3210 18.9052 18.9068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.8549-0.7327 ( 2351 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.7557 -5.7557 -5.3735 -5.3734 1.0244 1.0245 3.0235 3.0243 4.6031 4.6039 4.7374 4.7395 5.7486 5.7538 6.4486 6.4526 12.5130 12.5135 15.7359 15.7366 17.4585 17.4590 18.3674 18.3682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.8549-0.5208 ( 2340 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.7952 -5.7952 -5.3167 -5.3166 0.9242 0.9242 2.9796 2.9798 4.3253 4.3258 5.0373 5.0373 6.0200 6.0204 6.4385 6.4385 12.4724 12.4727 15.6838 15.6845 17.6244 17.6248 18.3675 18.3687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.8549-0.3090 ( 2348 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9094 -5.9094 -5.2007 -5.2007 1.2850 1.2852 3.1164 3.1177 3.8974 3.8985 4.6493 4.6499 5.7052 5.7080 6.5593 6.5617 13.4391 13.4395 15.8907 15.8911 17.5767 17.5777 18.2803 18.2810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6667-0.1943 ( 2335 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.5382 -6.5382 -5.2541 -5.2540 2.1827 2.1836 2.9936 2.9948 3.9391 3.9407 5.0500 5.0508 5.9452 5.9466 6.9715 6.9727 14.5529 14.5536 15.8490 15.8495 17.6714 17.6729 18.4158 18.4165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6667 0.0175 ( 2332 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.6267 -6.6267 -5.2780 -5.2780 2.5504 2.5521 2.9148 2.9166 4.1173 4.1211 4.6964 4.6980 5.7448 5.7465 7.2833 7.2846 14.9004 14.9015 16.4015 16.4021 17.3478 17.3483 18.3734 18.3751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6667 0.2294 ( 2330 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.5218 -6.5218 -5.2720 -5.2720 2.1687 2.1699 2.8017 2.8031 4.0348 4.0367 4.7687 4.7698 6.4190 6.4210 7.3044 7.3064 13.5225 13.5229 16.5558 16.5562 17.1446 17.1456 17.8797 17.8803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6667 0.4412 ( 2336 PWs) bands (ev): -90.7413 -90.7413 -90.5589 -90.5589 -89.3200 -89.3200 -6.2552 -6.2552 -5.2309 -5.2309 1.4228 1.4232 2.8289 2.8296 3.9940 3.9941 5.0034 5.0034 6.8617 6.8617 7.0921 7.0922 12.2961 12.2963 16.3046 16.3048 16.8633 16.8639 18.1377 18.1377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6667 0.6530 ( 2342 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9108 -5.9108 -5.1731 -5.1731 1.0221 1.0222 2.7947 2.7955 4.2590 4.2615 4.5168 4.5184 6.3156 6.3193 7.0443 7.0476 12.0727 12.0732 16.3000 16.3010 17.1309 17.1313 17.4398 17.4404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6667-1.2535 ( 2346 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.6105 -5.6105 -5.1380 -5.1379 1.1326 1.1329 2.8311 2.8341 3.3404 3.3430 4.9236 4.9264 5.4960 5.5019 6.7409 6.7443 12.4865 12.4875 15.6348 15.6353 17.3921 17.3936 18.6100 18.6114 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6667-1.0417 ( 2343 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.4644 -5.4644 -5.1637 -5.1636 1.6215 1.6229 2.1921 2.1948 3.5655 3.5664 4.6737 4.6746 5.2022 5.2038 6.4185 6.4211 13.1440 13.1454 15.0994 15.1001 17.9664 17.9682 19.8986 19.9040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6667-0.8298 ( 2345 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.5781 -5.5781 -5.1946 -5.1946 1.3401 1.3405 2.7922 2.7943 3.8503 3.8513 4.5928 4.5959 4.9507 4.9556 6.4498 6.4521 13.5378 13.5389 15.4800 15.4805 17.9749 17.9757 18.8016 18.8041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6667-0.6180 ( 2348 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9094 -5.9094 -5.2007 -5.2007 1.2850 1.2852 3.1164 3.1177 3.8974 3.8985 4.6493 4.6499 5.7052 5.7080 6.5593 6.5617 13.4391 13.4395 15.8907 15.8911 17.5767 17.5777 18.2803 18.2810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6667-0.4062 ( 2345 PWs) bands (ev): -90.7413 -90.7413 -90.5589 -90.5589 -89.3200 -89.3200 -6.2747 -6.2747 -5.2214 -5.2214 1.6258 1.6263 3.2788 3.2815 3.4499 3.4519 5.2765 5.2765 6.4240 6.4242 6.4472 6.4473 13.5335 13.5337 15.7372 15.7375 17.6212 17.6221 18.4026 18.4029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6379-0.3886 ( 2347 PWs) bands (ev): -90.7413 -90.7413 -90.5589 -90.5589 -89.3200 -89.3200 -6.2306 -6.2306 -5.2879 -5.2879 1.5695 1.5698 3.3558 3.3563 3.7543 3.7546 5.4001 5.4001 6.0139 6.0143 6.2815 6.2815 13.9464 13.9465 15.0409 15.0409 18.2971 18.2984 18.4160 18.4165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6379-0.1768 ( 2337 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.4828 -6.4828 -5.3408 -5.3408 2.0460 2.0466 3.2484 3.2492 4.0722 4.0740 5.2016 5.2027 5.8191 5.8206 6.6895 6.6912 14.6076 14.6089 15.3227 15.3237 18.0271 18.0284 18.5382 18.5404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6379 0.0350 ( 2338 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.5608 -6.5608 -5.3812 -5.3812 2.5378 2.5391 2.9517 2.9531 4.0956 4.0983 4.8850 4.8854 5.8895 5.8919 7.0852 7.0874 14.4382 14.4394 15.9968 15.9976 17.6516 17.6526 18.3600 18.3624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6379 0.2469 ( 2330 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.4523 -6.4523 -5.3739 -5.3739 2.0428 2.0436 2.8617 2.8626 4.2764 4.2785 4.7233 4.7246 6.6113 6.6148 7.2435 7.2470 12.9874 12.9879 16.1742 16.1750 17.3837 17.3850 17.7301 17.7308 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6379 0.4587 ( 2343 PWs) bands (ev): -90.7413 -90.7413 -90.5589 -90.5589 -89.3200 -89.3200 -6.1954 -6.1953 -5.3075 -5.3075 1.2818 1.2821 2.8094 2.8099 4.3484 4.3485 4.9369 4.9369 6.9748 6.9748 7.1806 7.1809 11.7704 11.7706 16.0199 16.0204 16.9516 16.9521 17.9315 17.9315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6379-1.4478 ( 2341 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8783 -5.8783 -5.2066 -5.2065 0.9244 0.9245 2.7388 2.7394 4.2885 4.2900 4.7015 4.7018 6.4699 6.4748 7.1005 7.1050 11.6406 11.6411 16.1826 16.1833 17.0258 17.0263 17.4038 17.4041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6379-1.2360 ( 2352 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.6153 -5.6153 -5.1290 -5.1290 1.1005 1.1006 2.8740 2.8782 3.2227 3.2265 4.9812 4.9840 5.6080 5.6143 6.7637 6.7676 12.3181 12.3191 15.8169 15.8171 17.0217 17.0232 18.6400 18.6415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6379-1.0241 ( 2350 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.4842 -5.4842 -5.1455 -5.1454 1.6476 1.6489 2.3070 2.3098 3.4541 3.4551 4.6538 4.6548 5.1491 5.1517 6.3512 6.3538 13.3399 13.3413 15.4195 15.4202 17.5224 17.5239 19.8797 19.8838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6379-0.8123 ( 2358 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.5602 -5.5601 -5.2233 -5.2232 1.4463 1.4468 2.8275 2.8299 4.0127 4.0137 4.4061 4.4084 4.8601 4.8634 6.2119 6.2142 14.0960 14.0976 15.6585 15.6597 17.5058 17.5066 19.1592 19.1619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6379-0.6005 ( 2349 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8740 -5.8740 -5.2529 -5.2529 1.3433 1.3435 3.1589 3.1603 4.0427 4.0433 4.7859 4.7868 5.4129 5.4165 6.2607 6.2634 14.0880 14.0889 15.3012 15.3020 17.9823 17.9837 18.6448 18.6459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4497-0.4858 ( 2337 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.4828 -6.4828 -5.3408 -5.3408 2.0460 2.0466 3.2484 3.2492 4.0722 4.0740 5.2016 5.2027 5.8191 5.8206 6.6895 6.6912 14.6076 14.6089 15.3227 15.3237 18.0271 18.0284 18.5382 18.5404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4497-0.2740 ( 2327 PWs) bands (ev): -90.7415 -90.7415 -90.5591 -90.5591 -89.3202 -89.3202 -6.8879 -6.8879 -5.5661 -5.5661 2.1801 2.1805 3.4037 3.4037 4.7812 4.7825 5.8393 5.8393 6.5160 6.5170 6.6365 6.6366 14.3677 14.3678 15.2888 15.2891 18.1417 18.1437 18.5341 18.5345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4497-0.0621 ( 2337 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -7.0893 -7.0893 -5.7387 -5.7387 2.2865 2.2868 3.8985 3.8991 4.8908 4.8924 5.9924 5.9932 6.4805 6.4822 7.0425 7.0456 14.7268 14.7273 15.8659 15.8667 17.4563 17.4572 18.6436 18.6459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4497 0.1497 ( 2342 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -7.0546 -7.0546 -5.7941 -5.7941 2.4981 2.4985 3.6840 3.6843 4.7917 4.7929 5.6097 5.6102 6.9656 6.9717 7.2798 7.2860 14.2421 14.2423 15.9184 15.9191 17.6460 17.6477 18.1899 18.1909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4497 0.3616 ( 2339 PWs) bands (ev): -90.7415 -90.7415 -90.5591 -90.5591 -89.3202 -89.3202 -6.7927 -6.7927 -5.7094 -5.7093 2.5681 2.5696 2.9944 2.9959 4.6406 4.6413 5.3752 5.3752 7.1128 7.1135 7.3122 7.3122 13.0256 13.0257 16.0409 16.0420 17.2046 17.2055 18.1875 18.1875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4497-1.5450 ( 2338 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.3544 -6.3544 -5.5104 -5.5104 1.9172 1.9177 3.0073 3.0078 4.4862 4.4880 4.7858 4.7866 6.6702 6.6770 7.0660 7.0726 12.5770 12.5774 15.9156 15.9166 17.4425 17.4436 17.8591 17.8597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4497-1.3331 ( 2341 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8487 -5.8487 -5.2849 -5.2848 1.5586 1.5589 2.6432 2.6444 3.9225 3.9236 4.8605 4.8627 5.6990 5.7044 6.7665 6.7706 12.6835 12.6845 15.3872 15.3879 17.8073 17.8088 18.6153 18.6172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4497-1.1213 ( 2343 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.4644 -5.4644 -5.1637 -5.1636 1.6215 1.6229 2.1921 2.1948 3.5655 3.5664 4.6737 4.6746 5.2022 5.2038 6.4185 6.4211 13.1440 13.1454 15.0994 15.1001 17.9664 17.9682 19.8986 19.9040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4497-0.9095 ( 2353 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.5221 -5.5221 -5.1110 -5.1109 1.7346 1.7360 2.4725 2.4757 3.5527 3.5544 4.2900 4.2928 4.8640 4.8665 6.4451 6.4468 13.8603 13.8618 15.5597 15.5605 17.6895 17.6910 19.5321 19.5345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4497-0.6976 ( 2346 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9659 -5.9658 -5.1581 -5.1581 1.8766 1.8772 3.0342 3.0365 3.8659 3.8686 4.2994 4.3010 4.9843 4.9868 6.6224 6.6240 14.5356 14.5372 16.0320 16.0335 17.2576 17.2585 18.9805 18.9816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2615-0.5830 ( 2338 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.5608 -6.5608 -5.3812 -5.3812 2.5378 2.5391 2.9517 2.9531 4.0956 4.0983 4.8850 4.8854 5.8895 5.8919 7.0852 7.0874 14.4382 14.4394 15.9968 15.9976 17.6516 17.6526 18.3600 18.3624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2615-0.3711 ( 2337 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -7.0893 -7.0893 -5.7387 -5.7387 2.2865 2.2868 3.8985 3.8991 4.8908 4.8924 5.9924 5.9932 6.4805 6.4822 7.0425 7.0456 14.7268 14.7273 15.8659 15.8667 17.4563 17.4572 18.6436 18.6460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2615-0.1593 ( 2342 PWs) bands (ev): -90.7417 -90.7417 -90.5593 -90.5593 -89.3205 -89.3205 -7.4235 -7.4235 -6.0484 -6.0484 2.1414 2.1415 4.6700 4.6710 5.8636 5.8666 6.4296 6.4296 6.9287 6.9308 7.1715 7.1716 14.7688 14.7688 15.9377 15.9382 17.5349 17.5363 18.6327 18.6327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2615 0.0526 ( 2347 PWs) bands (ev): -90.7418 -90.7418 -90.5593 -90.5593 -89.3205 -89.3205 -7.5090 -7.5090 -6.2133 -6.2133 2.2407 2.2408 5.1893 5.1926 5.5609 5.5653 6.5300 6.5329 7.1902 7.1929 7.5115 7.5144 15.0376 15.0379 16.2256 16.2270 17.0351 17.0363 18.1955 18.1966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2615 0.2644 ( 2351 PWs) bands (ev): -90.7417 -90.7417 -90.5593 -90.5593 -89.3205 -89.3205 -7.3354 -7.3354 -6.1914 -6.1914 2.5775 2.5776 4.4047 4.4055 5.5688 5.5711 6.0402 6.0402 7.0612 7.0626 7.7116 7.7116 14.4779 14.4780 16.0983 16.0996 17.5946 17.5959 18.1766 18.1767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2615-1.6421 ( 2343 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -6.9267 -6.9267 -5.9887 -5.9886 2.9900 2.9906 3.5068 3.5071 4.6778 4.6791 5.7117 5.7133 6.8219 6.8283 7.1552 7.1617 13.9772 13.9774 15.9324 15.9335 17.6029 17.6044 18.3044 18.3054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2615-1.4303 ( 2337 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.3534 -6.3534 -5.6694 -5.6694 2.5202 2.5210 2.9241 2.9247 4.3811 4.3819 5.2014 5.2034 6.0098 6.0139 6.7645 6.7696 13.4452 13.4461 15.3455 15.3458 18.1998 18.2022 18.6947 18.6976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2615-1.2185 ( 2352 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.7806 -5.7805 -5.3699 -5.3699 1.5774 1.5777 2.6094 2.6104 4.3253 4.3265 4.8816 4.8842 5.3774 5.3800 6.5465 6.5500 12.9252 12.9262 15.0780 15.0782 18.3200 18.3210 18.9052 18.9068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2615-1.0066 ( 2347 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.5970 -5.5970 -5.1623 -5.1623 1.2210 1.2213 2.7881 2.7903 3.5874 3.5890 4.7773 4.7803 5.2252 5.2306 6.6441 6.6468 12.9378 12.9387 15.4519 15.4523 18.0381 18.0397 18.5046 18.5065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2615-0.7948 ( 2339 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9737 -5.9736 -5.1360 -5.1360 1.7343 1.7348 2.9949 2.9971 3.5945 3.5973 4.3426 4.3433 5.4407 5.4437 6.9323 6.9344 13.5600 13.5610 16.2368 16.2371 17.1587 17.1598 18.6716 18.6730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0732-0.6801 ( 2330 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.4523 -6.4523 -5.3739 -5.3739 2.0428 2.0436 2.8617 2.8626 4.2764 4.2785 4.7233 4.7246 6.6113 6.6148 7.2435 7.2470 12.9874 12.9879 16.1742 16.1750 17.3837 17.3850 17.7301 17.7308 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0732-0.4683 ( 2342 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -7.0546 -7.0546 -5.7941 -5.7941 2.4981 2.4985 3.6840 3.6843 4.7917 4.7929 5.6097 5.6102 6.9656 6.9717 7.2798 7.2860 14.2421 14.2423 15.9184 15.9191 17.6460 17.6477 18.1899 18.1909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0732-0.2564 ( 2347 PWs) bands (ev): -90.7418 -90.7418 -90.5593 -90.5593 -89.3205 -89.3205 -7.5090 -7.5090 -6.2133 -6.2133 2.2407 2.2408 5.1893 5.1926 5.5609 5.5653 6.5300 6.5329 7.1902 7.1929 7.5115 7.5144 15.0376 15.0379 16.2256 16.2270 17.0351 17.0363 18.1955 18.1966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0732-0.0446 ( 2348 PWs) bands (ev): -90.7419 -90.7419 -90.5594 -90.5594 -89.3207 -89.3207 -7.7266 -7.7266 -6.4931 -6.4931 2.2059 2.2060 5.5770 5.5783 6.4361 6.4386 7.0120 7.0120 7.6479 7.6480 7.7007 7.7017 15.0822 15.0825 16.5687 16.5689 16.9709 16.9711 17.5959 17.5959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0732 0.1672 ( 2339 PWs) bands (ev): -90.7419 -90.7419 -90.5594 -90.5594 -89.3207 -89.3207 -7.6789 -7.6789 -6.5685 -6.5685 2.4362 2.4362 5.2869 5.2877 6.6096 6.6122 6.7644 6.7645 7.4886 7.4904 7.9645 7.9645 15.1333 15.1338 16.4430 16.4446 17.4487 17.4499 17.5315 17.5315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0732-1.7393 ( 2349 PWs) bands (ev): -90.7418 -90.7418 -90.5593 -90.5593 -89.3205 -89.3205 -7.3721 -7.3721 -6.4250 -6.4250 2.8797 2.8797 4.6956 4.6974 5.4543 5.4575 6.4504 6.4539 7.2126 7.2146 7.4552 7.4575 15.0392 15.0395 16.2960 16.2978 17.2966 17.2980 18.0226 18.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0732-1.5275 ( 2343 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -6.8489 -6.8489 -6.0965 -6.0965 2.9903 2.9906 3.9867 3.9898 4.3567 4.3607 5.9016 5.9045 6.5921 6.5960 6.9486 6.9539 13.9425 13.9428 16.0670 16.0682 17.3295 17.3303 18.6256 18.6272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0732-1.3156 ( 2347 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.2223 -6.2223 -5.6834 -5.6834 1.7908 1.7911 3.4187 3.4191 4.5641 4.5651 5.0650 5.0677 6.2258 6.2314 6.7180 6.7234 12.5912 12.5916 15.7904 15.7914 17.3406 17.3411 18.6427 18.6436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0732-1.1038 ( 2344 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.7824 -5.7823 -5.3306 -5.3306 0.9245 0.9246 2.8929 2.8936 4.4440 4.4451 4.8059 4.8068 6.1698 6.1753 6.7465 6.7513 11.8801 11.8805 15.8518 15.8528 17.3340 17.3345 17.9101 17.9109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0732-0.8920 ( 2342 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9108 -5.9108 -5.1731 -5.1731 1.0221 1.0222 2.7947 2.7955 4.2590 4.2615 4.5168 4.5184 6.3156 6.3193 7.0443 7.0476 12.0727 12.0732 16.3000 16.3010 17.1309 17.1313 17.4398 17.4404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1150-0.7773 ( 2343 PWs) bands (ev): -90.7413 -90.7413 -90.5589 -90.5589 -89.3200 -89.3200 -6.1954 -6.1953 -5.3075 -5.3075 1.2818 1.2821 2.8094 2.8099 4.3484 4.3485 4.9369 4.9369 6.9748 6.9748 7.1806 7.1809 11.7704 11.7706 16.0199 16.0204 16.9516 16.9521 17.9315 17.9315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1150-0.5654 ( 2339 PWs) bands (ev): -90.7415 -90.7415 -90.5591 -90.5591 -89.3202 -89.3202 -6.7927 -6.7927 -5.7094 -5.7093 2.5681 2.5696 2.9944 2.9959 4.6406 4.6413 5.3752 5.3752 7.1128 7.1135 7.3122 7.3122 13.0256 13.0257 16.0409 16.0420 17.2046 17.2055 18.1875 18.1875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1150-0.3536 ( 2351 PWs) bands (ev): -90.7417 -90.7417 -90.5593 -90.5593 -89.3205 -89.3205 -7.3354 -7.3354 -6.1914 -6.1914 2.5775 2.5776 4.4047 4.4055 5.5688 5.5711 6.0402 6.0402 7.0612 7.0626 7.7116 7.7116 14.4779 14.4780 16.0983 16.0996 17.5946 17.5959 18.1766 18.1767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1150-0.1418 ( 2339 PWs) bands (ev): -90.7419 -90.7419 -90.5594 -90.5594 -89.3207 -89.3207 -7.6789 -7.6789 -6.5685 -6.5685 2.4362 2.4362 5.2869 5.2877 6.6096 6.6122 6.7644 6.7645 7.4886 7.4904 7.9645 7.9645 15.1333 15.1338 16.4430 16.4446 17.4487 17.4498 17.5315 17.5315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1150 0.0701 ( 2343 PWs) bands (ev): -90.7420 -90.7420 -90.5594 -90.5594 -89.3207 -89.3207 -7.7691 -7.7691 -6.7464 -6.7464 2.5247 2.5247 5.1762 5.1762 7.2215 7.2215 7.2331 7.2331 7.8835 7.8835 7.8953 7.8953 14.9881 14.9881 16.7811 16.7811 17.2046 17.2046 17.2070 17.2070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1150-1.8365 ( 2350 PWs) bands (ev): -90.7419 -90.7419 -90.5594 -90.5594 -89.3207 -89.3207 -7.5968 -7.5968 -6.6901 -6.6901 2.8485 2.8485 4.8470 4.8476 6.4645 6.4663 6.9454 6.9454 7.6265 7.6278 7.7208 7.7209 15.1913 15.1919 16.6629 16.6640 17.2671 17.2677 17.7492 17.7492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1150-1.6246 ( 2345 PWs) bands (ev): -90.7417 -90.7417 -90.5593 -90.5593 -89.3205 -89.3205 -7.1851 -7.1851 -6.4094 -6.4094 3.2676 3.2677 4.1188 4.1205 5.2589 5.2621 6.2016 6.2016 6.9137 6.9154 7.4618 7.4618 14.4422 14.4423 16.3797 16.3808 17.3458 17.3459 18.6196 18.6218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1150-1.4128 ( 2344 PWs) bands (ev): -90.7415 -90.7415 -90.5591 -90.5591 -89.3202 -89.3202 -6.6051 -6.6050 -5.9696 -5.9696 2.4005 2.4009 3.8095 3.8104 4.5411 4.5437 5.4864 5.4864 6.5422 6.5436 7.1232 7.1232 12.8369 12.8370 16.0636 16.0647 17.3644 17.3645 18.7065 18.7080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1150-1.2009 ( 2350 PWs) bands (ev): -90.7413 -90.7413 -90.5589 -90.5589 -89.3200 -89.3200 -6.0376 -6.0376 -5.5116 -5.5115 1.1438 1.1440 3.1145 3.1146 4.7141 4.7149 4.9930 4.9930 6.6652 6.6661 6.8748 6.8748 11.5617 11.5619 15.8990 15.9001 17.1694 17.1695 18.2728 18.2729 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1150-0.9891 ( 2343 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8442 -5.8442 -5.2277 -5.2277 0.6833 0.6833 2.6655 2.6655 4.6577 4.6579 4.8023 4.8023 6.8163 6.8163 6.9877 6.9879 11.1840 11.1842 15.9370 15.9377 16.9605 16.9605 17.9206 17.9206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.5792 0.0972 ( 2341 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8783 -5.8783 -5.2066 -5.2065 0.9244 0.9245 2.7388 2.7394 4.2885 4.2900 4.7015 4.7018 6.4699 6.4748 7.1005 7.1050 11.6406 11.6411 16.1826 16.1833 17.0258 17.0263 17.4038 17.4041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.5792 0.3090 ( 2338 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.3544 -6.3544 -5.5104 -5.5104 1.9172 1.9177 3.0073 3.0078 4.4862 4.4880 4.7858 4.7866 6.6702 6.6770 7.0660 7.0726 12.5770 12.5774 15.9156 15.9166 17.4425 17.4436 17.8591 17.8597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.5792 0.5208 ( 2343 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -6.9267 -6.9267 -5.9887 -5.9886 2.9900 2.9906 3.5068 3.5071 4.6778 4.6791 5.7117 5.7133 6.8219 6.8283 7.1552 7.1617 13.9772 13.9774 15.9324 15.9335 17.6029 17.6044 18.3044 18.3054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.5792 0.7327 ( 2349 PWs) bands (ev): -90.7418 -90.7418 -90.5593 -90.5593 -89.3205 -89.3205 -7.3721 -7.3721 -6.4250 -6.4250 2.8797 2.8797 4.6956 4.6974 5.4543 5.4575 6.4504 6.4539 7.2126 7.2146 7.4552 7.4575 15.0392 15.0395 16.2960 16.2978 17.2966 17.2980 18.0226 18.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.5792 0.9445 ( 2350 PWs) bands (ev): -90.7419 -90.7419 -90.5594 -90.5594 -89.3207 -89.3207 -7.5968 -7.5968 -6.6901 -6.6901 2.8485 2.8485 4.8470 4.8476 6.4645 6.4663 6.9454 6.9454 7.6265 7.6278 7.7208 7.7209 15.1913 15.1919 16.6629 16.6640 17.2671 17.2677 17.7492 17.7492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.5792-0.9620 ( 2351 PWs) bands (ev): -90.7419 -90.7419 -90.5594 -90.5594 -89.3207 -89.3207 -7.5716 -7.5716 -6.7255 -6.7255 2.9986 2.9986 4.6728 4.6734 6.5383 6.5402 6.8476 6.8476 7.5399 7.5413 7.8445 7.8445 15.2102 15.2109 16.6046 16.6064 17.5793 17.5802 17.7272 17.7272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.5792-0.7502 ( 2338 PWs) bands (ev): -90.7418 -90.7418 -90.5593 -90.5593 -89.3205 -89.3205 -7.3022 -7.3022 -6.5225 -6.5225 3.2981 3.2982 4.2975 4.2990 5.4445 5.4473 6.4049 6.4086 7.2811 7.2824 7.3939 7.3963 15.0409 15.0412 16.3214 16.3235 17.5429 17.5444 17.7606 17.7615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.5792-0.5384 ( 2344 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -6.8286 -6.8285 -6.1229 -6.1229 3.2538 3.2543 3.5535 3.5544 4.5174 4.5194 5.7903 5.7929 6.6660 6.6707 7.0652 7.0705 13.8595 13.8597 16.0063 16.0074 17.4417 17.4427 18.4658 18.4672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.5792-0.3265 ( 2345 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.2565 -6.2565 -5.6385 -5.6385 1.8265 1.8269 3.2105 3.2108 4.5872 4.5878 4.9209 4.9225 6.5117 6.5193 6.8900 6.8974 12.4161 12.4165 15.8093 15.8103 17.3539 17.3546 18.2822 18.2829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.5792-0.1147 ( 2341 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8311 -5.8311 -5.2649 -5.2649 0.8890 0.8891 2.7805 2.7812 4.3346 4.3358 4.8152 4.8156 6.4270 6.4326 6.9935 6.9986 11.5605 11.5610 15.9750 15.9760 17.2589 17.2597 17.4682 17.4684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.3909-0.0000 ( 2352 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.6153 -5.6153 -5.1290 -5.1290 1.1005 1.1006 2.8740 2.8782 3.2227 3.2265 4.9812 4.9840 5.6080 5.6143 6.7637 6.7676 12.3181 12.3191 15.8169 15.8171 17.0217 17.0232 18.6400 18.6415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.3909 0.2118 ( 2341 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8487 -5.8487 -5.2849 -5.2848 1.5586 1.5589 2.6432 2.6444 3.9225 3.9236 4.8605 4.8627 5.6990 5.7044 6.7665 6.7706 12.6835 12.6845 15.3872 15.3879 17.8073 17.8088 18.6153 18.6172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.3909 0.4237 ( 2337 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.3534 -6.3534 -5.6694 -5.6694 2.5202 2.5210 2.9241 2.9247 4.3811 4.3819 5.2014 5.2034 6.0098 6.0139 6.7645 6.7696 13.4452 13.4461 15.3455 15.3458 18.1998 18.2022 18.6947 18.6976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.3909 0.6355 ( 2343 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -6.8489 -6.8489 -6.0965 -6.0965 2.9903 2.9906 3.9867 3.9898 4.3567 4.3607 5.9016 5.9045 6.5921 6.5960 6.9486 6.9539 13.9425 13.9428 16.0670 16.0682 17.3295 17.3303 18.6256 18.6272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.3909 0.8474 ( 2345 PWs) bands (ev): -90.7417 -90.7417 -90.5593 -90.5593 -89.3205 -89.3205 -7.1851 -7.1851 -6.4094 -6.4094 3.2676 3.2677 4.1188 4.1205 5.2589 5.2621 6.2016 6.2016 6.9137 6.9154 7.4618 7.4618 14.4422 14.4423 16.3797 16.3808 17.3458 17.3459 18.6196 18.6218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.3909-1.0592 ( 2338 PWs) bands (ev): -90.7418 -90.7418 -90.5593 -90.5593 -89.3205 -89.3205 -7.3022 -7.3022 -6.5225 -6.5225 3.2981 3.2982 4.2975 4.2990 5.4445 5.4473 6.4049 6.4086 7.2811 7.2824 7.3939 7.3963 15.0409 15.0412 16.3214 16.3235 17.5429 17.5444 17.7606 17.7615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.3909-0.8474 ( 2345 PWs) bands (ev): -90.7417 -90.7417 -90.5593 -90.5593 -89.3205 -89.3205 -7.1851 -7.1851 -6.4094 -6.4094 3.2676 3.2677 4.1188 4.1205 5.2589 5.2621 6.2016 6.2016 6.9137 6.9154 7.4618 7.4618 14.4422 14.4423 16.3797 16.3808 17.3458 17.3459 18.6196 18.6217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.3909-0.6355 ( 2343 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -6.8489 -6.8489 -6.0965 -6.0965 2.9903 2.9906 3.9867 3.9898 4.3567 4.3607 5.9016 5.9045 6.5921 6.5960 6.9486 6.9539 13.9425 13.9428 16.0670 16.0682 17.3295 17.3303 18.6256 18.6272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.3909-0.4237 ( 2337 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.3534 -6.3534 -5.6694 -5.6694 2.5202 2.5210 2.9241 2.9247 4.3811 4.3819 5.2014 5.2034 6.0098 6.0139 6.7645 6.7696 13.4452 13.4461 15.3455 15.3458 18.1998 18.2022 18.6947 18.6976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.3909-0.2118 ( 2341 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8487 -5.8487 -5.2849 -5.2848 1.5586 1.5589 2.6432 2.6444 3.9225 3.9236 4.8605 4.8627 5.6990 5.7044 6.7665 6.7706 12.6835 12.6845 15.3872 15.3879 17.8073 17.8088 18.6153 18.6172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.2027-0.0972 ( 2350 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.4842 -5.4842 -5.1455 -5.1454 1.6476 1.6489 2.3070 2.3098 3.4541 3.4551 4.6538 4.6548 5.1491 5.1517 6.3512 6.3538 13.3399 13.3413 15.4195 15.4202 17.5224 17.5239 19.8797 19.8838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.2027 0.1147 ( 2343 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.4644 -5.4644 -5.1637 -5.1636 1.6215 1.6229 2.1921 2.1948 3.5655 3.5664 4.6737 4.6746 5.2022 5.2038 6.4185 6.4211 13.1440 13.1454 15.0994 15.1001 17.9664 17.9682 19.8986 19.9040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.2027 0.3265 ( 2352 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.7806 -5.7805 -5.3699 -5.3699 1.5774 1.5777 2.6094 2.6104 4.3253 4.3265 4.8816 4.8842 5.3774 5.3800 6.5465 6.5500 12.9252 12.9262 15.0780 15.0782 18.3200 18.3210 18.9052 18.9068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.2027 0.5384 ( 2347 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.2223 -6.2223 -5.6834 -5.6834 1.7908 1.7911 3.4187 3.4191 4.5641 4.5651 5.0650 5.0677 6.2258 6.2314 6.7180 6.7234 12.5912 12.5916 15.7904 15.7914 17.3406 17.3411 18.6427 18.6435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.2027 0.7502 ( 2344 PWs) bands (ev): -90.7415 -90.7415 -90.5591 -90.5591 -89.3202 -89.3202 -6.6051 -6.6050 -5.9696 -5.9696 2.4005 2.4009 3.8095 3.8104 4.5411 4.5437 5.4864 5.4864 6.5422 6.5436 7.1232 7.1232 12.8369 12.8370 16.0636 16.0647 17.3645 17.3645 18.7067 18.7079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.2027-1.1563 ( 2344 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -6.8286 -6.8285 -6.1229 -6.1229 3.2538 3.2543 3.5535 3.5544 4.5174 4.5194 5.7903 5.7929 6.6660 6.6707 7.0652 7.0705 13.8595 13.8597 16.0063 16.0074 17.4417 17.4427 18.4658 18.4672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.2027-0.9445 ( 2343 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -6.8489 -6.8489 -6.0965 -6.0965 2.9903 2.9906 3.9867 3.9898 4.3567 4.3607 5.9016 5.9045 6.5921 6.5960 6.9486 6.9539 13.9425 13.9428 16.0670 16.0682 17.3295 17.3303 18.6256 18.6272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.2027-0.7327 ( 2346 PWs) bands (ev): -90.7415 -90.7415 -90.5591 -90.5591 -89.3202 -89.3202 -6.6586 -6.6586 -5.9020 -5.9020 2.3122 2.3126 4.0415 4.0445 4.4406 4.4455 5.6168 5.6168 6.3674 6.3690 6.9276 6.9276 13.1388 13.1391 15.8457 15.8465 17.7472 17.7473 18.5776 18.5786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.2027-0.5208 ( 2343 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.2890 -6.2890 -5.6043 -5.6042 1.8189 1.8192 3.5497 3.5504 4.3990 4.4005 5.2209 5.2237 5.9724 5.9765 6.5440 6.5480 13.0983 13.0988 15.7224 15.7231 17.4905 17.4909 18.7910 18.7916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.2027-0.3090 ( 2349 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8344 -5.8344 -5.3131 -5.3131 1.6692 1.6695 2.6935 2.6947 4.2842 4.2852 4.8123 4.8146 5.2016 5.2036 6.3949 6.3981 13.4865 13.4878 15.2921 15.2926 18.0261 18.0272 18.8727 18.8751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.0144-0.1943 ( 2358 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.5602 -5.5601 -5.2233 -5.2232 1.4463 1.4468 2.8275 2.8299 4.0127 4.0137 4.4061 4.4084 4.8601 4.8634 6.2119 6.2142 14.0960 14.0976 15.6585 15.6597 17.5058 17.5066 19.1592 19.1619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.0144 0.0175 ( 2353 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.5221 -5.5221 -5.1110 -5.1109 1.7346 1.7360 2.4725 2.4757 3.5527 3.5544 4.2900 4.2928 4.8640 4.8665 6.4451 6.4468 13.8603 13.8618 15.5597 15.5605 17.6895 17.6910 19.5320 19.5345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.0144 0.2294 ( 2347 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.5970 -5.5970 -5.1623 -5.1623 1.2210 1.2213 2.7881 2.7903 3.5874 3.5890 4.7773 4.7803 5.2252 5.2306 6.6441 6.6468 12.9378 12.9387 15.4519 15.4523 18.0381 18.0397 18.5046 18.5065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.0144 0.4412 ( 2344 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.7824 -5.7823 -5.3306 -5.3306 0.9245 0.9246 2.8929 2.8936 4.4440 4.4451 4.8059 4.8068 6.1698 6.1753 6.7465 6.7513 11.8801 11.8805 15.8518 15.8528 17.3340 17.3345 17.9101 17.9109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.0144 0.6530 ( 2350 PWs) bands (ev): -90.7413 -90.7413 -90.5589 -90.5589 -89.3200 -89.3200 -6.0376 -6.0376 -5.5116 -5.5115 1.1438 1.1440 3.1145 3.1146 4.7141 4.7149 4.9930 4.9930 6.6652 6.6661 6.8748 6.8748 11.5617 11.5619 15.8990 15.9001 17.1694 17.1695 18.2728 18.2729 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.0144-1.2535 ( 2345 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.2565 -6.2565 -5.6385 -5.6385 1.8265 1.8269 3.2105 3.2108 4.5872 4.5878 4.9209 4.9225 6.5117 6.5193 6.8900 6.8974 12.4161 12.4165 15.8093 15.8103 17.3539 17.3546 18.2822 18.2829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.0144-1.0417 ( 2337 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.3534 -6.3534 -5.6694 -5.6694 2.5202 2.5210 2.9241 2.9247 4.3811 4.3819 5.2014 5.2034 6.0098 6.0139 6.7645 6.7696 13.4452 13.4461 15.3455 15.3458 18.1998 18.2022 18.6947 18.6976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.0144-0.8298 ( 2343 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.2890 -6.2890 -5.6043 -5.6042 1.8189 1.8192 3.5497 3.5504 4.3990 4.4005 5.2209 5.2237 5.9724 5.9765 6.5440 6.5480 13.0983 13.0988 15.7224 15.7231 17.4905 17.4909 18.7910 18.7916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.0144-0.6180 ( 2348 PWs) bands (ev): -90.7413 -90.7413 -90.5589 -90.5589 -89.3200 -89.3200 -6.0717 -6.0717 -5.4866 -5.4866 1.2802 1.2804 3.4547 3.4550 4.5311 4.5330 5.2599 5.2599 5.7621 5.7636 6.4655 6.4655 12.7228 12.7231 15.4214 15.4219 18.0669 18.0671 18.4129 18.4134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.0144-0.4062 ( 2356 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.7738 -5.7738 -5.3648 -5.3647 1.1638 1.1639 3.1096 3.1105 4.6511 4.6528 4.7685 4.7738 5.3299 5.3363 6.1921 6.1955 13.3170 13.3176 15.4724 15.4727 17.7581 17.7587 18.6673 18.6682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8262-0.2915 ( 2349 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8740 -5.8740 -5.2529 -5.2529 1.3433 1.3435 3.1589 3.1603 4.0427 4.0433 4.7859 4.7868 5.4129 5.4165 6.2607 6.2634 14.0880 14.0889 15.3012 15.3020 17.9823 17.9837 18.6448 18.6459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8262-0.0796 ( 2346 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9659 -5.9658 -5.1581 -5.1581 1.8766 1.8772 3.0342 3.0365 3.8659 3.8686 4.2994 4.3010 4.9843 4.9868 6.6224 6.6240 14.5356 14.5372 16.0320 16.0335 17.2576 17.2585 18.9806 18.9817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8262 0.1322 ( 2339 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9737 -5.9736 -5.1360 -5.1360 1.7343 1.7348 2.9949 2.9971 3.5945 3.5973 4.3426 4.3433 5.4407 5.4437 6.9323 6.9344 13.5600 13.5610 16.2368 16.2371 17.1587 17.1598 18.6716 18.6730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8262 0.3440 ( 2342 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9108 -5.9108 -5.1731 -5.1731 1.0221 1.0222 2.7947 2.7955 4.2590 4.2615 4.5168 4.5184 6.3156 6.3193 7.0443 7.0476 12.0727 12.0732 16.3000 16.3010 17.1309 17.1313 17.4398 17.4404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8262 0.5559 ( 2343 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8442 -5.8442 -5.2277 -5.2277 0.6833 0.6833 2.6655 2.6655 4.6577 4.6579 4.8023 4.8023 6.8163 6.8163 6.9877 6.9879 11.1840 11.1842 15.9370 15.9377 16.9605 16.9605 17.9206 17.9206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8262-1.3507 ( 2341 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8311 -5.8311 -5.2649 -5.2649 0.8890 0.8891 2.7805 2.7812 4.3346 4.3358 4.8152 4.8156 6.4270 6.4326 6.9935 6.9986 11.5605 11.5610 15.9750 15.9760 17.2589 17.2597 17.4682 17.4684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8262-1.1388 ( 2341 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8487 -5.8487 -5.2849 -5.2848 1.5586 1.5589 2.6432 2.6444 3.9225 3.9236 4.8605 4.8627 5.6990 5.7044 6.7665 6.7706 12.6835 12.6845 15.3872 15.3879 17.8073 17.8088 18.6153 18.6172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8262-0.9270 ( 2349 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8344 -5.8344 -5.3131 -5.3131 1.6692 1.6695 2.6935 2.6947 4.2842 4.2852 4.8123 4.8146 5.2016 5.2036 6.3949 6.3981 13.4865 13.4878 15.2921 15.2926 18.0261 18.0272 18.8727 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8262-0.7152 ( 2356 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.7738 -5.7738 -5.3648 -5.3647 1.1638 1.1639 3.1096 3.1105 4.6511 4.6528 4.7685 4.7738 5.3299 5.3363 6.1921 6.1955 13.3170 13.3176 15.4724 15.4727 17.7581 17.7587 18.6673 18.6682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8262-0.5033 ( 2344 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.7667 -5.7667 -5.3626 -5.3626 1.0552 1.0552 3.0596 3.0598 4.3789 4.3795 5.1903 5.1903 5.4772 5.4776 6.2244 6.2244 13.2363 13.2365 15.1757 15.1760 18.2167 18.2173 18.3940 18.3947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7974 0.4858 ( 2346 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.7541 -5.7541 -5.3819 -5.3819 1.1111 1.1111 3.0620 3.0620 4.5311 4.5311 5.1670 5.1670 5.2675 5.2675 6.1245 6.1245 13.6878 13.6878 14.8068 14.8068 18.4043 18.4043 18.5736 18.5736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7974 0.6976 ( 2360 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8231 -5.8231 -5.3146 -5.3146 1.2926 1.2928 3.1376 3.1387 4.4108 4.4111 4.8177 4.8204 5.2453 5.2510 6.0994 6.1026 14.0904 14.0915 15.0988 15.0998 18.0868 18.0879 18.8132 18.8155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7974 0.9095 ( 2347 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9064 -5.9064 -5.2310 -5.2310 1.7856 1.7860 2.8351 2.8367 4.0900 4.0913 4.6148 4.6164 5.0639 5.0668 6.4245 6.4268 14.1230 14.1246 15.6470 15.6482 17.5913 17.5923 18.8182 18.8201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7974 1.1213 ( 2340 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9188 -5.9188 -5.2011 -5.2011 1.6308 1.6312 2.7780 2.7795 3.7271 3.7289 4.6466 4.6478 5.6499 5.6542 6.8420 6.8452 13.0365 13.0376 15.8764 15.8770 17.2554 17.2567 18.6858 18.6875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7974 1.3331 ( 2341 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8783 -5.8783 -5.2066 -5.2065 0.9244 0.9245 2.7388 2.7394 4.2885 4.2900 4.7015 4.7018 6.4699 6.4748 7.1005 7.1050 11.6406 11.6411 16.1826 16.1833 17.0258 17.0263 17.4038 17.4041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7974-0.5734 ( 2348 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8513 -5.8513 -5.2137 -5.2137 0.6471 0.6471 2.6105 2.6105 4.7350 4.7350 4.7701 4.7701 6.8743 6.8743 7.1551 7.1551 10.9705 10.9705 15.8756 15.8756 16.9275 16.9275 17.7872 17.7872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9857 0.3886 ( 2360 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8231 -5.8231 -5.3146 -5.3146 1.2926 1.2928 3.1376 3.1387 4.4108 4.4111 4.8177 4.8204 5.2453 5.2510 6.0994 6.1026 14.0904 14.0915 15.0988 15.0998 18.0868 18.0879 18.8132 18.8155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9857 0.6005 ( 2358 PWs) bands (ev): -90.7413 -90.7413 -90.5589 -90.5589 -89.3200 -89.3200 -6.1572 -6.1572 -5.3850 -5.3850 1.4278 1.4281 3.4295 3.4297 4.2055 4.2068 5.3915 5.3915 5.7202 5.7211 6.2909 6.2909 13.5381 13.5383 15.0463 15.0466 18.3072 18.3085 18.5713 18.5713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9857 0.8123 ( 2344 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.3930 -6.3930 -5.4692 -5.4692 1.9095 1.9098 3.4890 3.4898 4.2173 4.2193 5.2791 5.2812 5.8366 5.8392 6.5030 6.5059 13.8460 13.8466 15.5256 15.5261 17.7837 17.7844 18.8587 18.8605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9857 1.0241 ( 2338 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.4614 -6.4614 -5.5257 -5.5257 2.5251 2.5261 2.9550 2.9560 4.1936 4.1953 5.0817 5.0826 6.0087 6.0125 6.8682 6.8722 13.8803 13.8813 15.6124 15.6130 18.0191 18.0207 18.5013 18.5043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9857 1.2360 ( 2338 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.3544 -6.3544 -5.5104 -5.5104 1.9172 1.9177 3.0073 3.0078 4.4862 4.4880 4.7858 4.7866 6.6702 6.6770 7.0660 7.0726 12.5770 12.5774 15.9156 15.9166 17.4425 17.4436 17.8591 17.8597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9857-0.6706 ( 2347 PWs) bands (ev): -90.7413 -90.7413 -90.5589 -90.5589 -89.3200 -89.3200 -6.1145 -6.1144 -5.4126 -5.4126 1.1812 1.1815 2.9177 2.9179 4.6094 4.6098 4.9333 4.9333 6.9791 6.9792 7.0356 7.0361 11.4852 11.4852 15.9373 15.9383 16.9898 16.9901 17.9760 17.9760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9857-0.4587 ( 2341 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8311 -5.8311 -5.2649 -5.2649 0.8890 0.8891 2.7805 2.7812 4.3346 4.3358 4.8152 4.8156 6.4270 6.4326 6.9935 6.9986 11.5605 11.5610 15.9750 15.9760 17.2589 17.2597 17.4682 17.4684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9857-0.2469 ( 2346 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.6105 -5.6105 -5.1380 -5.1379 1.1326 1.1329 2.8311 2.8341 3.3404 3.3430 4.9236 4.9264 5.4960 5.5019 6.7409 6.7443 12.4865 12.4875 15.6348 15.6353 17.3921 17.3936 18.6100 18.6114 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9857-0.0350 ( 2352 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.5060 -5.5060 -5.1256 -5.1255 1.6910 1.6924 2.4198 2.4230 3.4337 3.4349 4.4889 4.4903 5.0489 5.0514 6.3601 6.3623 13.6298 13.6312 15.5543 15.5549 17.5121 17.5135 19.7145 19.7155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9857 0.1768 ( 2358 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.5525 -5.5524 -5.2351 -5.2350 1.4898 1.4903 2.8493 2.8519 4.0461 4.0473 4.3193 4.3218 4.8909 4.8935 6.0889 6.0915 14.3430 14.3448 15.7748 15.7765 17.2607 17.2617 19.3971 19.3985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1739 0.2915 ( 2347 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9064 -5.9064 -5.2310 -5.2310 1.7856 1.7860 2.8351 2.8367 4.0900 4.0913 4.6148 4.6164 5.0639 5.0668 6.4245 6.4268 14.1230 14.1246 15.6470 15.6482 17.5913 17.5923 18.8182 18.8201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1739 0.5033 ( 2344 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.3930 -6.3930 -5.4692 -5.4692 1.9095 1.9098 3.4890 3.4898 4.2173 4.2193 5.2791 5.2812 5.8366 5.8392 6.5030 6.5059 13.8460 13.8466 15.5256 15.5261 17.7837 17.7844 18.8587 18.8605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1739 0.7152 ( 2335 PWs) bands (ev): -90.7415 -90.7415 -90.5591 -90.5591 -89.3202 -89.3202 -6.7768 -6.7768 -5.7383 -5.7383 2.2447 2.2451 3.7185 3.7192 4.7094 4.7117 5.7607 5.7607 6.3318 6.3333 6.7331 6.7331 13.6951 13.6954 15.5569 15.5574 18.0249 18.0260 18.6306 18.6309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1739 0.9270 ( 2335 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -6.9650 -6.9650 -5.9342 -5.9341 2.6498 2.6501 3.9917 3.9932 4.5858 4.5881 6.0283 6.0305 6.5291 6.5322 6.8947 6.8999 14.2452 14.2456 16.0236 16.0246 17.3399 17.3406 18.8112 18.8131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1739 1.1388 ( 2343 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -6.9267 -6.9267 -5.9887 -5.9886 2.9900 2.9906 3.5068 3.5071 4.6778 4.6791 5.7117 5.7133 6.8219 6.8283 7.1552 7.1617 13.9772 13.9774 15.9324 15.9335 17.6029 17.6044 18.3044 18.3054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1739-0.7677 ( 2341 PWs) bands (ev): -90.7415 -90.7415 -90.5591 -90.5591 -89.3202 -89.3202 -6.6729 -6.6728 -5.8800 -5.8799 2.5090 2.5097 3.3484 3.3488 4.6790 4.6803 5.4018 5.4018 6.8120 6.8130 7.2629 7.2629 12.8143 12.8144 16.1252 16.1266 17.1475 17.1480 18.4449 18.4449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1739-0.5559 ( 2345 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.2565 -6.2565 -5.6385 -5.6385 1.8265 1.8269 3.2105 3.2108 4.5872 4.5878 4.9209 4.9225 6.5117 6.5193 6.8900 6.8974 12.4161 12.4165 15.8093 15.8103 17.3539 17.3546 18.2822 18.2829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1739-0.3440 ( 2346 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.7882 -5.7881 -5.3570 -5.3570 1.5382 1.5384 2.5894 2.5905 4.1538 4.1546 4.9283 4.9310 5.5694 5.5742 6.6960 6.6999 12.6306 12.6315 15.0984 15.0988 18.3772 18.3789 18.5979 18.5997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1739-0.1322 ( 2360 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.4563 -5.4562 -5.1713 -5.1712 1.6142 1.6156 2.1447 2.1474 3.6329 3.6338 4.6327 4.6338 5.2383 5.2391 6.4558 6.4584 13.0839 13.0851 14.9375 14.9380 18.3139 18.3160 19.8398 19.8418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1739 0.0796 ( 2352 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.5060 -5.5060 -5.1256 -5.1255 1.6910 1.6924 2.4198 2.4230 3.4337 3.4349 4.4889 4.4903 5.0489 5.0514 6.3601 6.3623 13.6298 13.6312 15.5543 15.5549 17.5121 17.5135 19.7145 19.7155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3622 0.1943 ( 2340 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.9188 -5.9188 -5.2011 -5.2011 1.6308 1.6312 2.7780 2.7795 3.7271 3.7289 4.6466 4.6478 5.6499 5.6542 6.8420 6.8452 13.0365 13.0376 15.8764 15.8770 17.2554 17.2567 18.6858 18.6875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3622 0.4062 ( 2338 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.4614 -6.4614 -5.5257 -5.5257 2.5251 2.5261 2.9550 2.9560 4.1936 4.1953 5.0817 5.0826 6.0087 6.0125 6.8682 6.8722 13.8803 13.8813 15.6124 15.6130 18.0191 18.0207 18.5013 18.5043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3622 0.6180 ( 2335 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -6.9650 -6.9650 -5.9342 -5.9341 2.6498 2.6501 3.9917 3.9932 4.5858 4.5881 6.0283 6.0305 6.5291 6.5322 6.8947 6.8999 14.2452 14.2456 16.0236 16.0246 17.3399 17.3406 18.8113 18.8131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3622 0.8298 ( 2349 PWs) bands (ev): -90.7417 -90.7417 -90.5593 -90.5593 -89.3205 -89.3205 -7.2871 -7.2871 -6.2654 -6.2654 2.7119 2.7120 4.5415 4.5434 5.4028 5.4064 6.3300 6.3300 6.9169 6.9186 7.2908 7.2908 14.5597 14.5598 16.1881 16.1888 17.4552 17.4556 18.7740 18.7753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3622 1.0417 ( 2349 PWs) bands (ev): -90.7418 -90.7418 -90.5593 -90.5593 -89.3205 -89.3205 -7.3721 -7.3721 -6.4250 -6.4250 2.8797 2.8797 4.6956 4.6974 5.4543 5.4575 6.4504 6.4539 7.2126 7.2146 7.4552 7.4575 15.0392 15.0395 16.2960 16.2978 17.2966 17.2980 18.0226 18.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3622-0.8649 ( 2347 PWs) bands (ev): -90.7417 -90.7417 -90.5593 -90.5593 -89.3205 -89.3205 -7.2107 -7.2107 -6.3743 -6.3743 3.2075 3.2075 4.0375 4.0386 5.3925 5.3952 6.0979 6.0979 6.9328 6.9344 7.6155 7.6156 14.4224 14.4224 16.3474 16.3489 17.3829 17.3835 18.4807 18.4830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3622-0.6530 ( 2344 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -6.8286 -6.8285 -6.1229 -6.1229 3.2538 3.2543 3.5535 3.5544 4.5174 4.5194 5.7903 5.7929 6.6660 6.6707 7.0652 7.0705 13.8595 13.8597 16.0063 16.0074 17.4417 17.4427 18.4658 18.4672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3622-0.4412 ( 2340 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.2984 -6.2984 -5.7379 -5.7378 2.5201 2.5209 2.9056 2.9061 4.4900 4.4908 5.2207 5.2233 5.9803 5.9829 6.7539 6.7591 13.2824 13.2831 15.2495 15.2497 18.2399 18.2427 18.7058 18.7092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3622-0.2294 ( 2346 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.7882 -5.7881 -5.3570 -5.3570 1.5382 1.5384 2.5894 2.5905 4.1538 4.1546 4.9283 4.9310 5.5694 5.5742 6.6960 6.6999 12.6306 12.6315 15.0984 15.0988 18.3772 18.3789 18.5979 18.5997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3622-0.0175 ( 2346 PWs) bands (ev): -90.7411 -90.7411 -90.5588 -90.5588 -89.3199 -89.3199 -5.6105 -5.6105 -5.1380 -5.1379 1.1326 1.1329 2.8311 2.8341 3.3404 3.3430 4.9236 4.9264 5.4960 5.5019 6.7409 6.7443 12.4865 12.4875 15.6348 15.6353 17.3921 17.3936 18.6100 18.6114 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.5504 0.0972 ( 2341 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8783 -5.8783 -5.2066 -5.2065 0.9244 0.9245 2.7388 2.7394 4.2885 4.2900 4.7015 4.7018 6.4699 6.4748 7.1005 7.1050 11.6406 11.6411 16.1826 16.1833 17.0258 17.0263 17.4038 17.4041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.5504 0.3090 ( 2338 PWs) bands (ev): -90.7413 -90.7413 -90.5590 -90.5590 -89.3201 -89.3201 -6.3544 -6.3544 -5.5104 -5.5104 1.9172 1.9177 3.0073 3.0078 4.4862 4.4880 4.7858 4.7866 6.6702 6.6770 7.0660 7.0726 12.5770 12.5774 15.9156 15.9166 17.4425 17.4436 17.8591 17.8597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.5504 0.5208 ( 2343 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -6.9267 -6.9267 -5.9887 -5.9886 2.9900 2.9906 3.5068 3.5071 4.6778 4.6791 5.7117 5.7133 6.8219 6.8283 7.1552 7.1617 13.9772 13.9774 15.9324 15.9335 17.6029 17.6044 18.3044 18.3054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.5504 0.7327 ( 2349 PWs) bands (ev): -90.7418 -90.7418 -90.5593 -90.5593 -89.3205 -89.3205 -7.3721 -7.3721 -6.4250 -6.4250 2.8797 2.8797 4.6956 4.6974 5.4543 5.4575 6.4504 6.4539 7.2126 7.2146 7.4552 7.4575 15.0392 15.0395 16.2960 16.2978 17.2966 17.2980 18.0226 18.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.5504 0.9445 ( 2350 PWs) bands (ev): -90.7419 -90.7419 -90.5594 -90.5594 -89.3207 -89.3207 -7.5968 -7.5968 -6.6901 -6.6901 2.8485 2.8485 4.8470 4.8476 6.4645 6.4663 6.9454 6.9454 7.6265 7.6278 7.7208 7.7209 15.1913 15.1919 16.6629 16.6640 17.2671 17.2677 17.7492 17.7492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.5504-0.9620 ( 2351 PWs) bands (ev): -90.7419 -90.7419 -90.5594 -90.5594 -89.3207 -89.3207 -7.5716 -7.5716 -6.7255 -6.7255 2.9986 2.9986 4.6728 4.6734 6.5383 6.5402 6.8476 6.8476 7.5399 7.5413 7.8445 7.8445 15.2102 15.2109 16.6046 16.6064 17.5793 17.5802 17.7272 17.7272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.5504-0.7502 ( 2338 PWs) bands (ev): -90.7418 -90.7418 -90.5593 -90.5593 -89.3205 -89.3205 -7.3022 -7.3022 -6.5225 -6.5225 3.2981 3.2982 4.2975 4.2990 5.4445 5.4473 6.4049 6.4086 7.2811 7.2824 7.3939 7.3963 15.0409 15.0412 16.3214 16.3235 17.5429 17.5444 17.7606 17.7615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.5504-0.5384 ( 2344 PWs) bands (ev): -90.7416 -90.7416 -90.5591 -90.5591 -89.3203 -89.3203 -6.8286 -6.8285 -6.1229 -6.1229 3.2538 3.2543 3.5535 3.5544 4.5174 4.5194 5.7903 5.7929 6.6660 6.6707 7.0652 7.0705 13.8595 13.8597 16.0063 16.0074 17.4417 17.4427 18.4658 18.4672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.5504-0.3265 ( 2345 PWs) bands (ev): -90.7414 -90.7414 -90.5590 -90.5590 -89.3201 -89.3201 -6.2565 -6.2565 -5.6385 -5.6385 1.8265 1.8269 3.2105 3.2108 4.5872 4.5878 4.9209 4.9225 6.5117 6.5193 6.8900 6.8974 12.4161 12.4165 15.8093 15.8103 17.3539 17.3546 18.2822 18.2829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.5504-0.1147 ( 2341 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8311 -5.8311 -5.2649 -5.2649 0.8890 0.8891 2.7805 2.7812 4.3346 4.3358 4.8152 4.8156 6.4270 6.4326 6.9935 6.9986 11.5605 11.5610 15.9750 15.9760 17.2589 17.2597 17.4682 17.4684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1438 0.9716 ( 2348 PWs) bands (ev): -90.7412 -90.7412 -90.5589 -90.5589 -89.3200 -89.3200 -5.8513 -5.8513 -5.2137 -5.2137 0.6471 0.6471 2.6105 2.6105 4.7350 4.7350 4.7701 4.7701 6.8743 6.8743 7.1551 7.1551 10.9705 10.9705 15.8756 15.8756 16.9275 16.9275 17.7872 17.7872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1438 1.1834 ( 2347 PWs) bands (ev): -90.7413 -90.7413 -90.5589 -90.5589 -89.3200 -89.3200 -6.1145 -6.1144 -5.4126 -5.4126 1.1812 1.1815 2.9177 2.9179 4.6094 4.6098 4.9333 4.9333 6.9791 6.9792 7.0356 7.0361 11.4852 11.4852 15.9373 15.9383 16.9898 16.9901 17.9760 17.9760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1438 1.3953 ( 2341 PWs) bands (ev): -90.7415 -90.7415 -90.5591 -90.5591 -89.3202 -89.3202 -6.6729 -6.6728 -5.8800 -5.8799 2.5090 2.5097 3.3484 3.3488 4.6790 4.6803 5.4018 5.4018 6.8120 6.8130 7.2629 7.2629 12.8143 12.8144 16.1252 16.1266 17.1475 17.1480 18.4449 18.4449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1438 1.6071 ( 2347 PWs) bands (ev): -90.7417 -90.7417 -90.5593 -90.5593 -89.3205 -89.3205 -7.2107 -7.2107 -6.3743 -6.3743 3.2075 3.2075 4.0375 4.0386 5.3925 5.3952 6.0979 6.0979 6.9328 6.9344 7.6155 7.6156 14.4224 14.4224 16.3474 16.3489 17.3829 17.3835 18.4810 18.4831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1438 1.8189 ( 2351 PWs) bands (ev): -90.7419 -90.7419 -90.5594 -90.5594 -89.3207 -89.3207 -7.5716 -7.5716 -6.7255 -6.7255 2.9986 2.9986 4.6728 4.6734 6.5383 6.5402 6.8476 6.8476 7.5399 7.5413 7.8445 7.8445 15.2102 15.2109 16.6046 16.6064 17.5793 17.5802 17.7272 17.7272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1438-0.0876 ( 2340 PWs) bands (ev): -90.7420 -90.7420 -90.5594 -90.5594 -89.3207 -89.3207 -7.6968 -7.6968 -6.8506 -6.8506 2.9165 2.9165 4.7253 4.7253 7.2523 7.2523 7.2640 7.2640 7.8419 7.8419 7.8535 7.8535 15.0405 15.0405 16.9134 16.9134 17.2896 17.2896 17.2921 17.2921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 9.5531 ev ! total energy = -129.49850645 Ry Harris-Foulkes estimate = -129.49850616 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -52.37374830 Ry hartree contribution = 25.49224045 Ry xc contribution = -29.01573865 Ry ewald contribution = -73.60125996 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Be3N2.save init_run : 21.08s CPU 21.70s WALL ( 1 calls) electrons : 577.64s CPU 582.13s WALL ( 1 calls) Called by init_run: wfcinit : 20.70s CPU 21.03s WALL ( 1 calls) potinit : 0.11s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 489.88s CPU 493.57s WALL ( 12 calls) sum_band : 86.89s CPU 87.52s WALL ( 12 calls) v_of_rho : 0.29s CPU 0.32s WALL ( 13 calls) v_h : 0.01s CPU 0.02s WALL ( 13 calls) v_xc : 0.28s CPU 0.29s WALL ( 13 calls) newd : 0.35s CPU 0.36s WALL ( 13 calls) mix_rho : 0.13s CPU 0.16s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.61s WALL ( 12600 calls) cegterg : 483.88s CPU 487.49s WALL ( 6048 calls) Called by sum_band: sum_band:bec : 0.60s CPU 1.41s WALL ( 6048 calls) addusdens : 0.18s CPU 0.18s WALL ( 12 calls) Called by *egterg: h_psi : 427.26s CPU 435.68s WALL ( 26174 calls) s_psi : 4.12s CPU 5.69s WALL ( 26174 calls) g_psi : 0.29s CPU 0.38s WALL ( 19622 calls) cdiaghg : 39.98s CPU 45.79s WALL ( 25670 calls) cegterg:over : 9.17s CPU 6.31s WALL ( 19622 calls) cegterg:upda : 1.65s CPU 2.01s WALL ( 19622 calls) cegterg:last : 0.73s CPU 0.81s WALL ( 6180 calls) Called by h_psi: h_psi:vloc : 423.55s CPU 425.19s WALL ( 26174 calls) h_psi:vnl : 3.65s CPU 10.14s WALL ( 26174 calls) add_vuspsi : 1.86s CPU 3.74s WALL ( 26174 calls) General routines calbec : 3.67s CPU 8.50s WALL ( 32222 calls) fft : 0.56s CPU 0.62s WALL ( 387 calls) ffts : 0.05s CPU 0.05s WALL ( 100 calls) fftw : 500.02s CPU 465.47s WALL ( 2431848 calls) interpolate : 0.18s CPU 0.19s WALL ( 100 calls) Parallel routines fft_scatter : 472.12s CPU 256.24s WALL ( 2432335 calls) PWSCF : 10m12.67s CPU 10m21.75s WALL This run was terminated on: 14: 8: 3 27Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=