Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:56:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 43 13 907 907 155 Max 44 44 14 912 912 157 Sum 1573 1573 493 32747 32747 5621 bravais-lattice index = 14 lattice parameter (alat) = 8.9290 a.u. unit-cell volume = 231.5728 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.928955 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.798110 celldm(5)= 0.798110 celldm(6)= 0.798110 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.798110 0.602512 0.000000 ) a(3) = ( 0.798110 0.267431 0.539908 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.324638 -0.822104 ) b(2) = ( 0.000000 1.659719 -0.822104 ) b(3) = ( 0.000000 0.000000 1.852166 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 H 1.00 1.00790 H( 1.00) Li 3.00 6.94100 Li( 1.00) F 7.00 18.99840 F( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E 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 0.1852166), wk = 0.0020000 k( 3) = ( 0.0000000 0.0000000 0.3704333), wk = 0.0020000 k( 4) = ( 0.0000000 0.0000000 0.5556499), wk = 0.0020000 k( 5) = ( 0.0000000 0.0000000 0.7408666), wk = 0.0020000 k( 6) = ( 0.0000000 0.0000000 -0.9260832), wk = 0.0010000 k( 7) = ( 0.0000000 0.1659719 -0.0822104), wk = 0.0020000 k( 8) = ( 0.0000000 0.1659719 0.1030063), wk = 0.0020000 k( 9) = ( 0.0000000 0.1659719 0.2882229), wk = 0.0020000 k( 10) = ( 0.0000000 0.1659719 0.4734396), wk = 0.0020000 k( 11) = ( 0.0000000 0.1659719 0.6586562), wk = 0.0020000 k( 12) = ( 0.0000000 0.1659719 -1.0082936), wk = 0.0020000 k( 13) = ( 0.0000000 0.1659719 -0.8230769), wk = 0.0020000 k( 14) = ( 0.0000000 0.1659719 -0.6378603), wk = 0.0020000 k( 15) = ( 0.0000000 0.1659719 -0.4526436), wk = 0.0020000 k( 16) = ( 0.0000000 0.1659719 -0.2674270), wk = 0.0020000 k( 17) = ( 0.0000000 0.3319437 -0.1644207), wk = 0.0020000 k( 18) = ( 0.0000000 0.3319437 0.0207959), wk = 0.0020000 k( 19) = ( 0.0000000 0.3319437 0.2060126), wk = 0.0020000 k( 20) = ( 0.0000000 0.3319437 0.3912292), wk = 0.0020000 k( 21) = ( 0.0000000 0.3319437 0.5764459), wk = 0.0020000 k( 22) = ( 0.0000000 0.3319437 -1.0905039), wk = 0.0020000 k( 23) = ( 0.0000000 0.3319437 -0.9052873), wk = 0.0020000 k( 24) = ( 0.0000000 0.3319437 -0.7200706), wk = 0.0020000 k( 25) = ( 0.0000000 0.3319437 -0.5348540), wk = 0.0020000 k( 26) = ( 0.0000000 0.3319437 -0.3496373), wk = 0.0020000 k( 27) = ( 0.0000000 0.4979156 -0.2466311), wk = 0.0020000 k( 28) = ( 0.0000000 0.4979156 -0.0614144), wk = 0.0020000 k( 29) = ( 0.0000000 0.4979156 0.1238022), wk = 0.0020000 k( 30) = ( 0.0000000 0.4979156 0.3090189), wk = 0.0020000 k( 31) = ( 0.0000000 0.4979156 0.4942355), wk = 0.0020000 k( 32) = ( 0.0000000 0.4979156 -1.1727143), wk = 0.0020000 k( 33) = ( 0.0000000 0.4979156 -0.9874976), wk = 0.0020000 k( 34) = ( 0.0000000 0.4979156 -0.8022810), wk = 0.0020000 k( 35) = ( 0.0000000 0.4979156 -0.6170643), wk = 0.0020000 k( 36) = ( 0.0000000 0.4979156 -0.4318477), wk = 0.0020000 k( 37) = ( 0.0000000 0.6638875 -0.3288414), wk = 0.0020000 k( 38) = ( 0.0000000 0.6638875 -0.1436248), wk = 0.0020000 k( 39) = ( 0.0000000 0.6638875 0.0415919), wk = 0.0020000 k( 40) = ( 0.0000000 0.6638875 0.2268085), wk = 0.0020000 k( 41) = ( 0.0000000 0.6638875 0.4120252), wk = 0.0020000 k( 42) = ( 0.0000000 0.6638875 -1.2549246), wk = 0.0020000 k( 43) = ( 0.0000000 0.6638875 -1.0697080), wk = 0.0020000 k( 44) = ( 0.0000000 0.6638875 -0.8844913), wk = 0.0020000 k( 45) = ( 0.0000000 0.6638875 -0.6992747), wk = 0.0020000 k( 46) = ( 0.0000000 0.6638875 -0.5140580), wk = 0.0020000 k( 47) = ( 0.0000000 -0.8298594 0.4110518), wk = 0.0010000 k( 48) = ( 0.0000000 -0.8298594 0.5962684), wk = 0.0020000 k( 49) = ( 0.0000000 -0.8298594 0.7814850), wk = 0.0020000 k( 50) = ( 0.0000000 -0.8298594 0.9667017), wk = 0.0020000 k( 51) = ( 0.0000000 -0.8298594 1.1519183), wk = 0.0020000 k( 52) = ( 0.0000000 -0.8298594 -0.5150314), wk = 0.0010000 k( 53) = ( 0.1000000 -0.1324638 -0.0822104), wk = 0.0020000 k( 54) = ( 0.1000000 -0.1324638 0.1030063), wk = 0.0020000 k( 55) = ( 0.1000000 -0.1324638 0.2882229), wk = 0.0020000 k( 56) = ( 0.1000000 -0.1324638 0.4734396), wk = 0.0020000 k( 57) = ( 0.1000000 -0.1324638 0.6586562), wk = 0.0020000 k( 58) = ( 0.1000000 -0.1324638 -1.0082936), wk = 0.0020000 k( 59) = ( 0.1000000 -0.1324638 -0.8230769), wk = 0.0020000 k( 60) = ( 0.1000000 -0.1324638 -0.6378603), wk = 0.0020000 k( 61) = ( 0.1000000 -0.1324638 -0.4526436), wk = 0.0020000 k( 62) = ( 0.1000000 -0.1324638 -0.2674270), wk = 0.0020000 k( 63) = ( 0.1000000 0.0335081 -0.1644207), wk = 0.0020000 k( 64) = ( 0.1000000 0.0335081 0.0207959), wk = 0.0020000 k( 65) = ( 0.1000000 0.0335081 0.2060126), wk = 0.0020000 k( 66) = ( 0.1000000 0.0335081 0.3912292), wk = 0.0020000 k( 67) = ( 0.1000000 0.0335081 0.5764459), wk = 0.0020000 k( 68) = ( 0.1000000 0.0335081 -1.0905039), wk = 0.0020000 k( 69) = ( 0.1000000 0.0335081 -0.9052873), wk = 0.0020000 k( 70) = ( 0.1000000 0.0335081 -0.7200706), wk = 0.0020000 k( 71) = ( 0.1000000 0.0335081 -0.5348540), wk = 0.0020000 k( 72) = ( 0.1000000 0.0335081 -0.3496373), wk = 0.0020000 k( 73) = ( 0.1000000 0.1994799 -0.2466311), wk = 0.0020000 k( 74) = ( 0.1000000 0.1994799 -0.0614144), wk = 0.0020000 k( 75) = ( 0.1000000 0.1994799 0.1238022), wk = 0.0020000 k( 76) = ( 0.1000000 0.1994799 0.3090189), wk = 0.0020000 k( 77) = ( 0.1000000 0.1994799 0.4942355), wk = 0.0020000 k( 78) = ( 0.1000000 0.1994799 -1.1727143), wk = 0.0020000 k( 79) = ( 0.1000000 0.1994799 -0.9874976), wk = 0.0020000 k( 80) = ( 0.1000000 0.1994799 -0.8022810), wk = 0.0020000 k( 81) = ( 0.1000000 0.1994799 -0.6170643), wk = 0.0020000 k( 82) = ( 0.1000000 0.1994799 -0.4318477), wk = 0.0020000 k( 83) = ( 0.1000000 0.3654518 -0.3288414), wk = 0.0020000 k( 84) = ( 0.1000000 0.3654518 -0.1436248), wk = 0.0020000 k( 85) = ( 0.1000000 0.3654518 0.0415919), wk = 0.0020000 k( 86) = ( 0.1000000 0.3654518 0.2268085), wk = 0.0020000 k( 87) = ( 0.1000000 0.3654518 0.4120252), wk = 0.0020000 k( 88) = ( 0.1000000 0.3654518 -1.2549246), wk = 0.0020000 k( 89) = ( 0.1000000 0.3654518 -1.0697080), wk = 0.0020000 k( 90) = ( 0.1000000 0.3654518 -0.8844913), wk = 0.0020000 k( 91) = ( 0.1000000 0.3654518 -0.6992747), wk = 0.0020000 k( 92) = ( 0.1000000 0.3654518 -0.5140580), wk = 0.0020000 k( 93) = ( 0.1000000 0.5314237 -0.4110518), wk = 0.0020000 k( 94) = ( 0.1000000 0.5314237 -0.2258351), wk = 0.0020000 k( 95) = ( 0.1000000 0.5314237 -0.0406185), wk = 0.0020000 k( 96) = ( 0.1000000 0.5314237 0.1445982), wk = 0.0020000 k( 97) = ( 0.1000000 0.5314237 0.3298148), wk = 0.0020000 k( 98) = ( 0.1000000 0.5314237 -1.3371350), wk = 0.0020000 k( 99) = ( 0.1000000 0.5314237 -1.1519183), wk = 0.0020000 k( 100) = ( 0.1000000 0.5314237 -0.9667017), wk = 0.0020000 k( 101) = ( 0.1000000 0.5314237 -0.7814850), wk = 0.0020000 k( 102) = ( 0.1000000 0.5314237 -0.5962684), wk = 0.0020000 k( 103) = ( 0.1000000 -0.9623232 0.3288414), wk = 0.0020000 k( 104) = ( 0.1000000 -0.9623232 0.5140580), wk = 0.0020000 k( 105) = ( 0.1000000 -0.9623232 0.6992747), wk = 0.0020000 k( 106) = ( 0.1000000 -0.9623232 0.8844913), wk = 0.0020000 k( 107) = ( 0.1000000 -0.9623232 1.0697080), wk = 0.0020000 k( 108) = ( 0.1000000 -0.9623232 -0.5972418), wk = 0.0020000 k( 109) = ( 0.1000000 -0.9623232 -0.4120252), wk = 0.0020000 k( 110) = ( 0.1000000 -0.9623232 -0.2268085), wk = 0.0020000 k( 111) = ( 0.1000000 -0.9623232 -0.0415919), wk = 0.0020000 k( 112) = ( 0.1000000 -0.9623232 0.1436248), wk = 0.0020000 k( 113) = ( 0.1000000 -0.7963513 0.2466311), wk = 0.0020000 k( 114) = ( 0.1000000 -0.7963513 0.4318477), wk = 0.0020000 k( 115) = ( 0.1000000 -0.7963513 0.6170643), wk = 0.0020000 k( 116) = ( 0.1000000 -0.7963513 0.8022810), wk = 0.0020000 k( 117) = ( 0.1000000 -0.7963513 0.9874976), wk = 0.0020000 k( 118) = ( 0.1000000 -0.7963513 -0.6794521), wk = 0.0020000 k( 119) = ( 0.1000000 -0.7963513 -0.4942355), wk = 0.0020000 k( 120) = ( 0.1000000 -0.7963513 -0.3090189), wk = 0.0020000 k( 121) = ( 0.1000000 -0.7963513 -0.1238022), wk = 0.0020000 k( 122) = ( 0.1000000 -0.7963513 0.0614144), wk = 0.0020000 k( 123) = ( 0.1000000 -0.6303794 0.1644207), wk = 0.0020000 k( 124) = ( 0.1000000 -0.6303794 0.3496373), wk = 0.0020000 k( 125) = ( 0.1000000 -0.6303794 0.5348540), wk = 0.0020000 k( 126) = ( 0.1000000 -0.6303794 0.7200706), wk = 0.0020000 k( 127) = ( 0.1000000 -0.6303794 0.9052873), wk = 0.0020000 k( 128) = ( 0.1000000 -0.6303794 -0.7616625), wk = 0.0020000 k( 129) = ( 0.1000000 -0.6303794 -0.5764459), wk = 0.0020000 k( 130) = ( 0.1000000 -0.6303794 -0.3912292), wk = 0.0020000 k( 131) = ( 0.1000000 -0.6303794 -0.2060126), wk = 0.0020000 k( 132) = ( 0.1000000 -0.6303794 -0.0207959), wk = 0.0020000 k( 133) = ( 0.1000000 -0.4644076 0.0822104), wk = 0.0020000 k( 134) = ( 0.1000000 -0.4644076 0.2674270), wk = 0.0020000 k( 135) = ( 0.1000000 -0.4644076 0.4526436), wk = 0.0020000 k( 136) = ( 0.1000000 -0.4644076 0.6378603), wk = 0.0020000 k( 137) = ( 0.1000000 -0.4644076 0.8230769), wk = 0.0020000 k( 138) = ( 0.1000000 -0.4644076 -0.8438729), wk = 0.0020000 k( 139) = ( 0.1000000 -0.4644076 -0.6586562), wk = 0.0020000 k( 140) = ( 0.1000000 -0.4644076 -0.4734396), wk = 0.0020000 k( 141) = ( 0.1000000 -0.4644076 -0.2882229), wk = 0.0020000 k( 142) = ( 0.1000000 -0.4644076 -0.1030063), wk = 0.0020000 k( 143) = ( 0.1000000 -0.2984357 -0.0000000), wk = 0.0020000 k( 144) = ( 0.1000000 -0.2984357 0.1852166), wk = 0.0020000 k( 145) = ( 0.1000000 -0.2984357 0.3704333), wk = 0.0020000 k( 146) = ( 0.1000000 -0.2984357 0.5556499), wk = 0.0020000 k( 147) = ( 0.1000000 -0.2984357 0.7408666), wk = 0.0020000 k( 148) = ( 0.1000000 -0.2984357 -0.9260832), wk = 0.0020000 k( 149) = ( 0.1000000 -0.2984357 -0.7408666), wk = 0.0020000 k( 150) = ( 0.1000000 -0.2984357 -0.5556499), wk = 0.0020000 k( 151) = ( 0.1000000 -0.2984357 -0.3704333), wk = 0.0020000 k( 152) = ( 0.1000000 -0.2984357 -0.1852166), wk = 0.0020000 k( 153) = ( 0.2000000 -0.2649276 -0.1644207), wk = 0.0020000 k( 154) = ( 0.2000000 -0.2649276 0.0207959), wk = 0.0020000 k( 155) = ( 0.2000000 -0.2649276 0.2060126), wk = 0.0020000 k( 156) = ( 0.2000000 -0.2649276 0.3912292), wk = 0.0020000 k( 157) = ( 0.2000000 -0.2649276 0.5764459), wk = 0.0020000 k( 158) = ( 0.2000000 -0.2649276 -1.0905039), wk = 0.0020000 k( 159) = ( 0.2000000 -0.2649276 -0.9052873), wk = 0.0020000 k( 160) = ( 0.2000000 -0.2649276 -0.7200706), wk = 0.0020000 k( 161) = ( 0.2000000 -0.2649276 -0.5348540), wk = 0.0020000 k( 162) = ( 0.2000000 -0.2649276 -0.3496373), wk = 0.0020000 k( 163) = ( 0.2000000 -0.0989558 -0.2466311), wk = 0.0020000 k( 164) = ( 0.2000000 -0.0989558 -0.0614144), wk = 0.0020000 k( 165) = ( 0.2000000 -0.0989558 0.1238022), wk = 0.0020000 k( 166) = ( 0.2000000 -0.0989558 0.3090189), wk = 0.0020000 k( 167) = ( 0.2000000 -0.0989558 0.4942355), wk = 0.0020000 k( 168) = ( 0.2000000 -0.0989558 -1.1727143), wk = 0.0020000 k( 169) = ( 0.2000000 -0.0989558 -0.9874976), wk = 0.0020000 k( 170) = ( 0.2000000 -0.0989558 -0.8022810), wk = 0.0020000 k( 171) = ( 0.2000000 -0.0989558 -0.6170643), wk = 0.0020000 k( 172) = ( 0.2000000 -0.0989558 -0.4318477), wk = 0.0020000 k( 173) = ( 0.2000000 0.0670161 -0.3288414), wk = 0.0020000 k( 174) = ( 0.2000000 0.0670161 -0.1436248), wk = 0.0020000 k( 175) = ( 0.2000000 0.0670161 0.0415919), wk = 0.0020000 k( 176) = ( 0.2000000 0.0670161 0.2268085), wk = 0.0020000 k( 177) = ( 0.2000000 0.0670161 0.4120252), wk = 0.0020000 k( 178) = ( 0.2000000 0.0670161 -1.2549246), wk = 0.0020000 k( 179) = ( 0.2000000 0.0670161 -1.0697080), wk = 0.0020000 k( 180) = ( 0.2000000 0.0670161 -0.8844913), wk = 0.0020000 k( 181) = ( 0.2000000 0.0670161 -0.6992747), wk = 0.0020000 k( 182) = ( 0.2000000 0.0670161 -0.5140580), wk = 0.0020000 k( 183) = ( 0.2000000 0.2329880 -0.4110518), wk = 0.0020000 k( 184) = ( 0.2000000 0.2329880 -0.2258351), wk = 0.0020000 k( 185) = ( 0.2000000 0.2329880 -0.0406185), wk = 0.0020000 k( 186) = ( 0.2000000 0.2329880 0.1445982), wk = 0.0020000 k( 187) = ( 0.2000000 0.2329880 0.3298148), wk = 0.0020000 k( 188) = ( 0.2000000 0.2329880 -1.3371350), wk = 0.0020000 k( 189) = ( 0.2000000 0.2329880 -1.1519183), wk = 0.0020000 k( 190) = ( 0.2000000 0.2329880 -0.9667017), wk = 0.0020000 k( 191) = ( 0.2000000 0.2329880 -0.7814850), wk = 0.0020000 k( 192) = ( 0.2000000 0.2329880 -0.5962684), wk = 0.0020000 k( 193) = ( 0.2000000 0.3989599 -0.4932621), wk = 0.0020000 k( 194) = ( 0.2000000 0.3989599 -0.3080455), wk = 0.0020000 k( 195) = ( 0.2000000 0.3989599 -0.1228288), wk = 0.0020000 k( 196) = ( 0.2000000 0.3989599 0.0623878), wk = 0.0020000 k( 197) = ( 0.2000000 0.3989599 0.2476045), wk = 0.0020000 k( 198) = ( 0.2000000 0.3989599 -1.4193453), wk = 0.0020000 k( 199) = ( 0.2000000 0.3989599 -1.2341287), wk = 0.0020000 k( 200) = ( 0.2000000 0.3989599 -1.0489120), wk = 0.0020000 k( 201) = ( 0.2000000 0.3989599 -0.8636954), wk = 0.0020000 k( 202) = ( 0.2000000 0.3989599 -0.6784788), wk = 0.0020000 k( 203) = ( 0.2000000 -1.0947870 0.2466311), wk = 0.0020000 k( 204) = ( 0.2000000 -1.0947870 0.4318477), wk = 0.0020000 k( 205) = ( 0.2000000 -1.0947870 0.6170643), wk = 0.0020000 k( 206) = ( 0.2000000 -1.0947870 0.8022810), wk = 0.0020000 k( 207) = ( 0.2000000 -1.0947870 0.9874976), wk = 0.0020000 k( 208) = ( 0.2000000 -1.0947870 -0.6794521), wk = 0.0020000 k( 209) = ( 0.2000000 -1.0947870 -0.4942355), wk = 0.0020000 k( 210) = ( 0.2000000 -1.0947870 -0.3090189), wk = 0.0020000 k( 211) = ( 0.2000000 -1.0947870 -0.1238022), wk = 0.0020000 k( 212) = ( 0.2000000 -1.0947870 0.0614144), wk = 0.0020000 k( 213) = ( 0.2000000 -0.9288151 0.1644207), wk = 0.0020000 k( 214) = ( 0.2000000 -0.9288151 0.3496373), wk = 0.0020000 k( 215) = ( 0.2000000 -0.9288151 0.5348540), wk = 0.0020000 k( 216) = ( 0.2000000 -0.9288151 0.7200706), wk = 0.0020000 k( 217) = ( 0.2000000 -0.9288151 0.9052873), wk = 0.0020000 k( 218) = ( 0.2000000 -0.9288151 -0.7616625), wk = 0.0020000 k( 219) = ( 0.2000000 -0.9288151 -0.5764459), wk = 0.0020000 k( 220) = ( 0.2000000 -0.9288151 -0.3912292), wk = 0.0020000 k( 221) = ( 0.2000000 -0.9288151 -0.2060126), wk = 0.0020000 k( 222) = ( 0.2000000 -0.9288151 -0.0207959), wk = 0.0020000 k( 223) = ( 0.2000000 -0.7628432 0.0822104), wk = 0.0020000 k( 224) = ( 0.2000000 -0.7628432 0.2674270), wk = 0.0020000 k( 225) = ( 0.2000000 -0.7628432 0.4526436), wk = 0.0020000 k( 226) = ( 0.2000000 -0.7628432 0.6378603), wk = 0.0020000 k( 227) = ( 0.2000000 -0.7628432 0.8230769), wk = 0.0020000 k( 228) = ( 0.2000000 -0.7628432 -0.8438729), wk = 0.0020000 k( 229) = ( 0.2000000 -0.7628432 -0.6586562), wk = 0.0020000 k( 230) = ( 0.2000000 -0.7628432 -0.4734396), wk = 0.0020000 k( 231) = ( 0.2000000 -0.7628432 -0.2882229), wk = 0.0020000 k( 232) = ( 0.2000000 -0.7628432 -0.1030063), wk = 0.0020000 k( 233) = ( 0.2000000 -0.5968714 -0.0000000), wk = 0.0020000 k( 234) = ( 0.2000000 -0.5968714 0.1852166), wk = 0.0020000 k( 235) = ( 0.2000000 -0.5968714 0.3704333), wk = 0.0020000 k( 236) = ( 0.2000000 -0.5968714 0.5556499), wk = 0.0020000 k( 237) = ( 0.2000000 -0.5968714 0.7408666), wk = 0.0020000 k( 238) = ( 0.2000000 -0.5968714 -0.9260832), wk = 0.0020000 k( 239) = ( 0.2000000 -0.5968714 -0.7408666), wk = 0.0020000 k( 240) = ( 0.2000000 -0.5968714 -0.5556499), wk = 0.0020000 k( 241) = ( 0.2000000 -0.5968714 -0.3704333), wk = 0.0020000 k( 242) = ( 0.2000000 -0.5968714 -0.1852166), wk = 0.0020000 k( 243) = ( 0.2000000 -0.4308995 -0.0822104), wk = 0.0020000 k( 244) = ( 0.2000000 -0.4308995 0.1030063), wk = 0.0020000 k( 245) = ( 0.2000000 -0.4308995 0.2882229), wk = 0.0020000 k( 246) = ( 0.2000000 -0.4308995 0.4734396), wk = 0.0020000 k( 247) = ( 0.2000000 -0.4308995 0.6586562), wk = 0.0020000 k( 248) = ( 0.2000000 -0.4308995 -1.0082936), wk = 0.0020000 k( 249) = ( 0.2000000 -0.4308995 -0.8230769), wk = 0.0020000 k( 250) = ( 0.2000000 -0.4308995 -0.6378603), wk = 0.0020000 k( 251) = ( 0.2000000 -0.4308995 -0.4526436), wk = 0.0020000 k( 252) = ( 0.2000000 -0.4308995 -0.2674270), wk = 0.0020000 k( 253) = ( 0.3000000 -0.3973914 -0.2466311), wk = 0.0020000 k( 254) = ( 0.3000000 -0.3973914 -0.0614144), wk = 0.0020000 k( 255) = ( 0.3000000 -0.3973914 0.1238022), wk = 0.0020000 k( 256) = ( 0.3000000 -0.3973914 0.3090189), wk = 0.0020000 k( 257) = ( 0.3000000 -0.3973914 0.4942355), wk = 0.0020000 k( 258) = ( 0.3000000 -0.3973914 -1.1727143), wk = 0.0020000 k( 259) = ( 0.3000000 -0.3973914 -0.9874976), wk = 0.0020000 k( 260) = ( 0.3000000 -0.3973914 -0.8022810), wk = 0.0020000 k( 261) = ( 0.3000000 -0.3973914 -0.6170643), wk = 0.0020000 k( 262) = ( 0.3000000 -0.3973914 -0.4318477), wk = 0.0020000 k( 263) = ( 0.3000000 -0.2314196 -0.3288414), wk = 0.0020000 k( 264) = ( 0.3000000 -0.2314196 -0.1436248), wk = 0.0020000 k( 265) = ( 0.3000000 -0.2314196 0.0415919), wk = 0.0020000 k( 266) = ( 0.3000000 -0.2314196 0.2268085), wk = 0.0020000 k( 267) = ( 0.3000000 -0.2314196 0.4120252), wk = 0.0020000 k( 268) = ( 0.3000000 -0.2314196 -1.2549246), wk = 0.0020000 k( 269) = ( 0.3000000 -0.2314196 -1.0697080), wk = 0.0020000 k( 270) = ( 0.3000000 -0.2314196 -0.8844913), wk = 0.0020000 k( 271) = ( 0.3000000 -0.2314196 -0.6992747), wk = 0.0020000 k( 272) = ( 0.3000000 -0.2314196 -0.5140580), wk = 0.0020000 k( 273) = ( 0.3000000 -0.0654477 -0.4110518), wk = 0.0020000 k( 274) = ( 0.3000000 -0.0654477 -0.2258351), wk = 0.0020000 k( 275) = ( 0.3000000 -0.0654477 -0.0406185), wk = 0.0020000 k( 276) = ( 0.3000000 -0.0654477 0.1445982), wk = 0.0020000 k( 277) = ( 0.3000000 -0.0654477 0.3298148), wk = 0.0020000 k( 278) = ( 0.3000000 -0.0654477 -1.3371350), wk = 0.0020000 k( 279) = ( 0.3000000 -0.0654477 -1.1519183), wk = 0.0020000 k( 280) = ( 0.3000000 -0.0654477 -0.9667017), wk = 0.0020000 k( 281) = ( 0.3000000 -0.0654477 -0.7814850), wk = 0.0020000 k( 282) = ( 0.3000000 -0.0654477 -0.5962684), wk = 0.0020000 k( 283) = ( 0.3000000 0.1005242 -0.4932621), wk = 0.0020000 k( 284) = ( 0.3000000 0.1005242 -0.3080455), wk = 0.0020000 k( 285) = ( 0.3000000 0.1005242 -0.1228288), wk = 0.0020000 k( 286) = ( 0.3000000 0.1005242 0.0623878), wk = 0.0020000 k( 287) = ( 0.3000000 0.1005242 0.2476045), wk = 0.0020000 k( 288) = ( 0.3000000 0.1005242 -1.4193453), wk = 0.0020000 k( 289) = ( 0.3000000 0.1005242 -1.2341287), wk = 0.0020000 k( 290) = ( 0.3000000 0.1005242 -1.0489120), wk = 0.0020000 k( 291) = ( 0.3000000 0.1005242 -0.8636954), wk = 0.0020000 k( 292) = ( 0.3000000 0.1005242 -0.6784788), wk = 0.0020000 k( 293) = ( 0.3000000 0.2664960 -0.5754725), wk = 0.0020000 k( 294) = ( 0.3000000 0.2664960 -0.3902558), wk = 0.0020000 k( 295) = ( 0.3000000 0.2664960 -0.2050392), wk = 0.0020000 k( 296) = ( 0.3000000 0.2664960 -0.0198225), wk = 0.0020000 k( 297) = ( 0.3000000 0.2664960 0.1653941), wk = 0.0020000 k( 298) = ( 0.3000000 0.2664960 -1.5015557), wk = 0.0020000 k( 299) = ( 0.3000000 0.2664960 -1.3163390), wk = 0.0020000 k( 300) = ( 0.3000000 0.2664960 -1.1311224), wk = 0.0020000 k( 301) = ( 0.3000000 0.2664960 -0.9459057), wk = 0.0020000 k( 302) = ( 0.3000000 0.2664960 -0.7606891), wk = 0.0020000 k( 303) = ( 0.3000000 -1.2272508 0.1644207), wk = 0.0020000 k( 304) = ( 0.3000000 -1.2272508 0.3496373), wk = 0.0020000 k( 305) = ( 0.3000000 -1.2272508 0.5348540), wk = 0.0020000 k( 306) = ( 0.3000000 -1.2272508 0.7200706), wk = 0.0020000 k( 307) = ( 0.3000000 -1.2272508 0.9052873), wk = 0.0020000 k( 308) = ( 0.3000000 -1.2272508 -0.7616625), wk = 0.0020000 k( 309) = ( 0.3000000 -1.2272508 -0.5764459), wk = 0.0020000 k( 310) = ( 0.3000000 -1.2272508 -0.3912292), wk = 0.0020000 k( 311) = ( 0.3000000 -1.2272508 -0.2060126), wk = 0.0020000 k( 312) = ( 0.3000000 -1.2272508 -0.0207959), wk = 0.0020000 k( 313) = ( 0.3000000 -1.0612789 0.0822104), wk = 0.0020000 k( 314) = ( 0.3000000 -1.0612789 0.2674270), wk = 0.0020000 k( 315) = ( 0.3000000 -1.0612789 0.4526436), wk = 0.0020000 k( 316) = ( 0.3000000 -1.0612789 0.6378603), wk = 0.0020000 k( 317) = ( 0.3000000 -1.0612789 0.8230769), wk = 0.0020000 k( 318) = ( 0.3000000 -1.0612789 -0.8438729), wk = 0.0020000 k( 319) = ( 0.3000000 -1.0612789 -0.6586562), wk = 0.0020000 k( 320) = ( 0.3000000 -1.0612789 -0.4734396), wk = 0.0020000 k( 321) = ( 0.3000000 -1.0612789 -0.2882229), wk = 0.0020000 k( 322) = ( 0.3000000 -1.0612789 -0.1030063), wk = 0.0020000 k( 323) = ( 0.3000000 -0.8953071 0.0000000), wk = 0.0020000 k( 324) = ( 0.3000000 -0.8953071 0.1852166), wk = 0.0020000 k( 325) = ( 0.3000000 -0.8953071 0.3704333), wk = 0.0020000 k( 326) = ( 0.3000000 -0.8953071 0.5556499), wk = 0.0020000 k( 327) = ( 0.3000000 -0.8953071 0.7408666), wk = 0.0020000 k( 328) = ( 0.3000000 -0.8953071 -0.9260832), wk = 0.0020000 k( 329) = ( 0.3000000 -0.8953071 -0.7408666), wk = 0.0020000 k( 330) = ( 0.3000000 -0.8953071 -0.5556499), wk = 0.0020000 k( 331) = ( 0.3000000 -0.8953071 -0.3704333), wk = 0.0020000 k( 332) = ( 0.3000000 -0.8953071 -0.1852166), wk = 0.0020000 k( 333) = ( 0.3000000 -0.7293352 -0.0822104), wk = 0.0020000 k( 334) = ( 0.3000000 -0.7293352 0.1030063), wk = 0.0020000 k( 335) = ( 0.3000000 -0.7293352 0.2882229), wk = 0.0020000 k( 336) = ( 0.3000000 -0.7293352 0.4734396), wk = 0.0020000 k( 337) = ( 0.3000000 -0.7293352 0.6586562), wk = 0.0020000 k( 338) = ( 0.3000000 -0.7293352 -1.0082936), wk = 0.0020000 k( 339) = ( 0.3000000 -0.7293352 -0.8230769), wk = 0.0020000 k( 340) = ( 0.3000000 -0.7293352 -0.6378603), wk = 0.0020000 k( 341) = ( 0.3000000 -0.7293352 -0.4526436), wk = 0.0020000 k( 342) = ( 0.3000000 -0.7293352 -0.2674270), wk = 0.0020000 k( 343) = ( 0.3000000 -0.5633633 -0.1644207), wk = 0.0020000 k( 344) = ( 0.3000000 -0.5633633 0.0207959), wk = 0.0020000 k( 345) = ( 0.3000000 -0.5633633 0.2060126), wk = 0.0020000 k( 346) = ( 0.3000000 -0.5633633 0.3912292), wk = 0.0020000 k( 347) = ( 0.3000000 -0.5633633 0.5764459), wk = 0.0020000 k( 348) = ( 0.3000000 -0.5633633 -1.0905039), wk = 0.0020000 k( 349) = ( 0.3000000 -0.5633633 -0.9052873), wk = 0.0020000 k( 350) = ( 0.3000000 -0.5633633 -0.7200706), wk = 0.0020000 k( 351) = ( 0.3000000 -0.5633633 -0.5348540), wk = 0.0020000 k( 352) = ( 0.3000000 -0.5633633 -0.3496373), wk = 0.0020000 k( 353) = ( 0.4000000 -0.5298553 -0.3288414), wk = 0.0020000 k( 354) = ( 0.4000000 -0.5298553 -0.1436248), wk = 0.0020000 k( 355) = ( 0.4000000 -0.5298553 0.0415919), wk = 0.0020000 k( 356) = ( 0.4000000 -0.5298553 0.2268085), wk = 0.0020000 k( 357) = ( 0.4000000 -0.5298553 0.4120252), wk = 0.0020000 k( 358) = ( 0.4000000 -0.5298553 -1.2549246), wk = 0.0020000 k( 359) = ( 0.4000000 -0.5298553 -1.0697080), wk = 0.0020000 k( 360) = ( 0.4000000 -0.5298553 -0.8844913), wk = 0.0020000 k( 361) = ( 0.4000000 -0.5298553 -0.6992747), wk = 0.0020000 k( 362) = ( 0.4000000 -0.5298553 -0.5140580), wk = 0.0020000 k( 363) = ( 0.4000000 -0.3638834 -0.4110518), wk = 0.0020000 k( 364) = ( 0.4000000 -0.3638834 -0.2258351), wk = 0.0020000 k( 365) = ( 0.4000000 -0.3638834 -0.0406185), wk = 0.0020000 k( 366) = ( 0.4000000 -0.3638834 0.1445982), wk = 0.0020000 k( 367) = ( 0.4000000 -0.3638834 0.3298148), wk = 0.0020000 k( 368) = ( 0.4000000 -0.3638834 -1.3371350), wk = 0.0020000 k( 369) = ( 0.4000000 -0.3638834 -1.1519183), wk = 0.0020000 k( 370) = ( 0.4000000 -0.3638834 -0.9667017), wk = 0.0020000 k( 371) = ( 0.4000000 -0.3638834 -0.7814850), wk = 0.0020000 k( 372) = ( 0.4000000 -0.3638834 -0.5962684), wk = 0.0020000 k( 373) = ( 0.4000000 -0.1979115 -0.4932621), wk = 0.0020000 k( 374) = ( 0.4000000 -0.1979115 -0.3080455), wk = 0.0020000 k( 375) = ( 0.4000000 -0.1979115 -0.1228288), wk = 0.0020000 k( 376) = ( 0.4000000 -0.1979115 0.0623878), wk = 0.0020000 k( 377) = ( 0.4000000 -0.1979115 0.2476045), wk = 0.0020000 k( 378) = ( 0.4000000 -0.1979115 -1.4193453), wk = 0.0020000 k( 379) = ( 0.4000000 -0.1979115 -1.2341287), wk = 0.0020000 k( 380) = ( 0.4000000 -0.1979115 -1.0489120), wk = 0.0020000 k( 381) = ( 0.4000000 -0.1979115 -0.8636954), wk = 0.0020000 k( 382) = ( 0.4000000 -0.1979115 -0.6784788), wk = 0.0020000 k( 383) = ( 0.4000000 -0.0319396 -0.5754725), wk = 0.0020000 k( 384) = ( 0.4000000 -0.0319396 -0.3902558), wk = 0.0020000 k( 385) = ( 0.4000000 -0.0319396 -0.2050392), wk = 0.0020000 k( 386) = ( 0.4000000 -0.0319396 -0.0198225), wk = 0.0020000 k( 387) = ( 0.4000000 -0.0319396 0.1653941), wk = 0.0020000 k( 388) = ( 0.4000000 -0.0319396 -1.5015557), wk = 0.0020000 k( 389) = ( 0.4000000 -0.0319396 -1.3163390), wk = 0.0020000 k( 390) = ( 0.4000000 -0.0319396 -1.1311224), wk = 0.0020000 k( 391) = ( 0.4000000 -0.0319396 -0.9459057), wk = 0.0020000 k( 392) = ( 0.4000000 -0.0319396 -0.7606891), wk = 0.0020000 k( 393) = ( 0.4000000 0.1340322 -0.6576828), wk = 0.0020000 k( 394) = ( 0.4000000 0.1340322 -0.4724662), wk = 0.0020000 k( 395) = ( 0.4000000 0.1340322 -0.2872495), wk = 0.0020000 k( 396) = ( 0.4000000 0.1340322 -0.1020329), wk = 0.0020000 k( 397) = ( 0.4000000 0.1340322 0.0831837), wk = 0.0020000 k( 398) = ( 0.4000000 0.1340322 -1.5837660), wk = 0.0020000 k( 399) = ( 0.4000000 0.1340322 -1.3985494), wk = 0.0020000 k( 400) = ( 0.4000000 0.1340322 -1.2133327), wk = 0.0020000 k( 401) = ( 0.4000000 0.1340322 -1.0281161), wk = 0.0020000 k( 402) = ( 0.4000000 0.1340322 -0.8428995), wk = 0.0020000 k( 403) = ( 0.4000000 -1.3597146 0.0822104), wk = 0.0020000 k( 404) = ( 0.4000000 -1.3597146 0.2674270), wk = 0.0020000 k( 405) = ( 0.4000000 -1.3597146 0.4526436), wk = 0.0020000 k( 406) = ( 0.4000000 -1.3597146 0.6378603), wk = 0.0020000 k( 407) = ( 0.4000000 -1.3597146 0.8230769), wk = 0.0020000 k( 408) = ( 0.4000000 -1.3597146 -0.8438729), wk = 0.0020000 k( 409) = ( 0.4000000 -1.3597146 -0.6586562), wk = 0.0020000 k( 410) = ( 0.4000000 -1.3597146 -0.4734396), wk = 0.0020000 k( 411) = ( 0.4000000 -1.3597146 -0.2882229), wk = 0.0020000 k( 412) = ( 0.4000000 -1.3597146 -0.1030063), wk = 0.0020000 k( 413) = ( 0.4000000 -1.1937427 0.0000000), wk = 0.0020000 k( 414) = ( 0.4000000 -1.1937427 0.1852166), wk = 0.0020000 k( 415) = ( 0.4000000 -1.1937427 0.3704333), wk = 0.0020000 k( 416) = ( 0.4000000 -1.1937427 0.5556499), wk = 0.0020000 k( 417) = ( 0.4000000 -1.1937427 0.7408666), wk = 0.0020000 k( 418) = ( 0.4000000 -1.1937427 -0.9260832), wk = 0.0020000 k( 419) = ( 0.4000000 -1.1937427 -0.7408666), wk = 0.0020000 k( 420) = ( 0.4000000 -1.1937427 -0.5556499), wk = 0.0020000 k( 421) = ( 0.4000000 -1.1937427 -0.3704333), wk = 0.0020000 k( 422) = ( 0.4000000 -1.1937427 -0.1852166), wk = 0.0020000 k( 423) = ( 0.4000000 -1.0277709 -0.0822104), wk = 0.0020000 k( 424) = ( 0.4000000 -1.0277709 0.1030063), wk = 0.0020000 k( 425) = ( 0.4000000 -1.0277709 0.2882229), wk = 0.0020000 k( 426) = ( 0.4000000 -1.0277709 0.4734396), wk = 0.0020000 k( 427) = ( 0.4000000 -1.0277709 0.6586562), wk = 0.0020000 k( 428) = ( 0.4000000 -1.0277709 -1.0082936), wk = 0.0020000 k( 429) = ( 0.4000000 -1.0277709 -0.8230769), wk = 0.0020000 k( 430) = ( 0.4000000 -1.0277709 -0.6378603), wk = 0.0020000 k( 431) = ( 0.4000000 -1.0277709 -0.4526436), wk = 0.0020000 k( 432) = ( 0.4000000 -1.0277709 -0.2674270), wk = 0.0020000 k( 433) = ( 0.4000000 -0.8617990 -0.1644207), wk = 0.0020000 k( 434) = ( 0.4000000 -0.8617990 0.0207959), wk = 0.0020000 k( 435) = ( 0.4000000 -0.8617990 0.2060126), wk = 0.0020000 k( 436) = ( 0.4000000 -0.8617990 0.3912292), wk = 0.0020000 k( 437) = ( 0.4000000 -0.8617990 0.5764459), wk = 0.0020000 k( 438) = ( 0.4000000 -0.8617990 -1.0905039), wk = 0.0020000 k( 439) = ( 0.4000000 -0.8617990 -0.9052873), wk = 0.0020000 k( 440) = ( 0.4000000 -0.8617990 -0.7200706), wk = 0.0020000 k( 441) = ( 0.4000000 -0.8617990 -0.5348540), wk = 0.0020000 k( 442) = ( 0.4000000 -0.8617990 -0.3496373), wk = 0.0020000 k( 443) = ( 0.4000000 -0.6958271 -0.2466311), wk = 0.0020000 k( 444) = ( 0.4000000 -0.6958271 -0.0614144), wk = 0.0020000 k( 445) = ( 0.4000000 -0.6958271 0.1238022), wk = 0.0020000 k( 446) = ( 0.4000000 -0.6958271 0.3090189), wk = 0.0020000 k( 447) = ( 0.4000000 -0.6958271 0.4942355), wk = 0.0020000 k( 448) = ( 0.4000000 -0.6958271 -1.1727143), wk = 0.0020000 k( 449) = ( 0.4000000 -0.6958271 -0.9874976), wk = 0.0020000 k( 450) = ( 0.4000000 -0.6958271 -0.8022810), wk = 0.0020000 k( 451) = ( 0.4000000 -0.6958271 -0.6170643), wk = 0.0020000 k( 452) = ( 0.4000000 -0.6958271 -0.4318477), wk = 0.0020000 k( 453) = ( -0.5000000 0.6623191 0.4110518), wk = 0.0010000 k( 454) = ( -0.5000000 0.6623191 0.5962684), wk = 0.0020000 k( 455) = ( -0.5000000 0.6623191 0.7814850), wk = 0.0020000 k( 456) = ( -0.5000000 0.6623191 0.9667017), wk = 0.0020000 k( 457) = ( -0.5000000 0.6623191 1.1519183), wk = 0.0020000 k( 458) = ( -0.5000000 0.6623191 -0.5150314), wk = 0.0010000 k( 459) = ( -0.5000000 0.8282909 0.3288414), wk = 0.0020000 k( 460) = ( -0.5000000 0.8282909 0.5140580), wk = 0.0020000 k( 461) = ( -0.5000000 0.8282909 0.6992747), wk = 0.0020000 k( 462) = ( -0.5000000 0.8282909 0.8844913), wk = 0.0020000 k( 463) = ( -0.5000000 0.8282909 1.0697080), wk = 0.0020000 k( 464) = ( -0.5000000 0.8282909 -0.5972418), wk = 0.0020000 k( 465) = ( -0.5000000 0.8282909 -0.4120252), wk = 0.0020000 k( 466) = ( -0.5000000 0.8282909 -0.2268085), wk = 0.0020000 k( 467) = ( -0.5000000 0.8282909 -0.0415919), wk = 0.0020000 k( 468) = ( -0.5000000 0.8282909 0.1436248), wk = 0.0020000 k( 469) = ( -0.5000000 0.9942628 0.2466311), wk = 0.0020000 k( 470) = ( -0.5000000 0.9942628 0.4318477), wk = 0.0020000 k( 471) = ( -0.5000000 0.9942628 0.6170643), wk = 0.0020000 k( 472) = ( -0.5000000 0.9942628 0.8022810), wk = 0.0020000 k( 473) = ( -0.5000000 0.9942628 0.9874976), wk = 0.0020000 k( 474) = ( -0.5000000 0.9942628 -0.6794521), wk = 0.0020000 k( 475) = ( -0.5000000 0.9942628 -0.4942355), wk = 0.0020000 k( 476) = ( -0.5000000 0.9942628 -0.3090189), wk = 0.0020000 k( 477) = ( -0.5000000 0.9942628 -0.1238022), wk = 0.0020000 k( 478) = ( -0.5000000 0.9942628 0.0614144), wk = 0.0020000 k( 479) = ( -0.5000000 1.1602347 0.1644207), wk = 0.0020000 k( 480) = ( -0.5000000 1.1602347 0.3496373), wk = 0.0020000 k( 481) = ( -0.5000000 1.1602347 0.5348540), wk = 0.0020000 k( 482) = ( -0.5000000 1.1602347 0.7200706), wk = 0.0020000 k( 483) = ( -0.5000000 1.1602347 0.9052873), wk = 0.0020000 k( 484) = ( -0.5000000 1.1602347 -0.7616625), wk = 0.0020000 k( 485) = ( -0.5000000 1.1602347 -0.5764459), wk = 0.0020000 k( 486) = ( -0.5000000 1.1602347 -0.3912292), wk = 0.0020000 k( 487) = ( -0.5000000 1.1602347 -0.2060126), wk = 0.0020000 k( 488) = ( -0.5000000 1.1602347 -0.0207959), wk = 0.0020000 k( 489) = ( -0.5000000 1.3262066 0.0822104), wk = 0.0020000 k( 490) = ( -0.5000000 1.3262066 0.2674270), wk = 0.0020000 k( 491) = ( -0.5000000 1.3262066 0.4526436), wk = 0.0020000 k( 492) = ( -0.5000000 1.3262066 0.6378603), wk = 0.0020000 k( 493) = ( -0.5000000 1.3262066 0.8230769), wk = 0.0020000 k( 494) = ( -0.5000000 1.3262066 -0.8438729), wk = 0.0020000 k( 495) = ( -0.5000000 1.3262066 -0.6586562), wk = 0.0020000 k( 496) = ( -0.5000000 1.3262066 -0.4734396), wk = 0.0020000 k( 497) = ( -0.5000000 1.3262066 -0.2882229), wk = 0.0020000 k( 498) = ( -0.5000000 1.3262066 -0.1030063), wk = 0.0020000 k( 499) = ( -0.5000000 -0.1675403 0.8221035), wk = 0.0010000 k( 500) = ( -0.5000000 -0.1675403 1.0073202), wk = 0.0020000 k( 501) = ( -0.5000000 -0.1675403 1.1925368), wk = 0.0020000 k( 502) = ( -0.5000000 -0.1675403 1.3777534), wk = 0.0020000 k( 503) = ( -0.5000000 -0.1675403 1.5629701), wk = 0.0020000 k( 504) = ( -0.5000000 -0.1675403 -0.1039797), 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: 32747 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 238, 26) NL pseudopotentials 0.08 Mb ( 119, 44) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 908) G-vector shells 0.01 Mb ( 736) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 238, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.03 Mb ( 44, 2, 26) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 17.99538, renormalised to 18.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 11.9 secs per-process dynamical memory: 60.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 total cpu time spent up to now is 50.7 secs total energy = -113.70876582 Ry Harris-Foulkes estimate = -113.89058420 Ry estimated scf accuracy < 0.26341744 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-03, avg # of iterations = 2.6 total cpu time spent up to now is 86.7 secs total energy = -113.77676330 Ry Harris-Foulkes estimate = -113.86377223 Ry estimated scf accuracy < 0.16836369 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.35E-04, avg # of iterations = 2.0 total cpu time spent up to now is 119.2 secs total energy = -113.81293757 Ry Harris-Foulkes estimate = -113.81306659 Ry estimated scf accuracy < 0.00168416 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.36E-06, avg # of iterations = 3.6 total cpu time spent up to now is 161.8 secs total energy = -113.81333648 Ry Harris-Foulkes estimate = -113.81333742 Ry estimated scf accuracy < 0.00004779 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-07, avg # of iterations = 2.1 total cpu time spent up to now is 194.4 secs total energy = -113.81334574 Ry Harris-Foulkes estimate = -113.81334461 Ry estimated scf accuracy < 0.00000154 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 226.5 secs total energy = -113.81334597 Ry Harris-Foulkes estimate = -113.81334599 Ry estimated scf accuracy < 0.00000010 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-10, avg # of iterations = 1.3 total cpu time spent up to now is 254.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4047 PWs) bands (ev): -41.8682 -41.8682 -22.2535 -22.2535 -20.7976 -20.7976 -6.8671 -6.8671 -1.6986 -1.6986 -1.6528 -1.6528 -1.4828 -1.4828 -1.4637 -1.4637 -1.4213 -1.4213 6.9799 6.9799 11.7124 11.7124 15.5915 15.5915 17.2530 17.2530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1852 ( 4087 PWs) bands (ev): -41.8661 -41.8661 -22.2276 -22.2276 -20.7866 -20.7866 -6.8232 -6.8232 -1.9173 -1.9173 -1.7068 -1.7068 -1.6087 -1.6087 -1.4812 -1.4812 -1.4364 -1.4364 7.2811 7.2811 12.0102 12.0102 15.4908 15.4908 17.0845 17.0845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3704 ( 4089 PWs) bands (ev): -41.8605 -41.8605 -22.1587 -22.1587 -20.7582 -20.7582 -6.7071 -6.7071 -2.4560 -2.4560 -1.8900 -1.8900 -1.7811 -1.7811 -1.5770 -1.5770 -1.5111 -1.5111 8.0520 8.0520 12.7861 12.7861 15.1255 15.1255 16.7258 16.7258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5556 ( 4088 PWs) bands (ev): -41.8535 -41.8535 -22.0708 -22.0708 -20.7238 -20.7238 -6.5626 -6.5626 -3.0270 -3.0270 -2.2307 -2.2307 -1.8676 -1.8676 -1.7040 -1.7040 -1.6012 -1.6012 9.0255 9.0255 13.6087 13.6087 14.4635 14.4635 16.4024 16.4024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7409 ( 4098 PWs) bands (ev): -41.8479 -41.8479 -21.9972 -21.9972 -20.6967 -20.6967 -6.4461 -6.4461 -3.4423 -3.4423 -2.4873 -2.4873 -1.9214 -1.9214 -1.8187 -1.8187 -1.6798 -1.6798 9.9445 9.9445 13.1220 13.1220 14.6713 14.6713 16.4754 16.4755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.9261 ( 4112 PWs) bands (ev): -41.8458 -41.8458 -21.9685 -21.9685 -20.6865 -20.6865 -6.4020 -6.4020 -3.5927 -3.5927 -2.5791 -2.5791 -1.9317 -1.9317 -1.8721 -1.8721 -1.7120 -1.7120 10.4107 10.4107 12.6294 12.6294 14.8834 14.8834 16.4848 16.4848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1660-0.0822 ( 4087 PWs) bands (ev): -41.8661 -41.8661 -22.2276 -22.2276 -20.7866 -20.7866 -6.8232 -6.8232 -1.9173 -1.9173 -1.7068 -1.7068 -1.6087 -1.6087 -1.4812 -1.4812 -1.4364 -1.4364 7.2811 7.2811 12.0102 12.0102 15.4908 15.4908 17.0845 17.0845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1660 0.1030 ( 4082 PWs) bands (ev): -41.8661 -41.8661 -22.2216 -22.2216 -20.7954 -20.7954 -6.7969 -6.7969 -1.8591 -1.8591 -1.7721 -1.7721 -1.6872 -1.6872 -1.4717 -1.4717 -1.4016 -1.4016 7.3210 7.3210 11.9472 11.9472 15.5428 15.5428 17.1214 17.1214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1660 0.2882 ( 4092 PWs) bands (ev): -41.8622 -41.8622 -22.1686 -22.1686 -20.7837 -20.7837 -6.6928 -6.6928 -2.2700 -2.2700 -1.9102 -1.9102 -1.7664 -1.7664 -1.5509 -1.5509 -1.4755 -1.4755 7.8966 7.8966 12.3974 12.3974 15.4296 15.4296 16.8646 16.8647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1660 0.4734 ( 4084 PWs) bands (ev): -41.8559 -41.8559 -22.0865 -22.0865 -20.7569 -20.7569 -6.5489 -6.5489 -2.8223 -2.8223 -2.1208 -2.1208 -1.8502 -1.8502 -1.7463 -1.7463 -1.5831 -1.5831 8.7924 8.7924 13.0971 13.0971 15.1066 15.1066 16.2884 16.2885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1660 0.6587 ( 4098 PWs) bands (ev): -41.8496 -41.8496 -22.0056 -22.0056 -20.7253 -20.7253 -6.4220 -6.4220 -3.2833 -3.2833 -2.3445 -2.3445 -1.9731 -1.9731 -1.9270 -1.9270 -1.6492 -1.6492 9.7617 9.7617 13.3792 13.3792 14.5951 14.5951 16.1063 16.1063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1660-1.0083 ( 4099 PWs) bands (ev): -41.8458 -41.8458 -21.9586 -21.9586 -20.7001 -20.7001 -6.3627 -6.3627 -3.5238 -3.5238 -2.5200 -2.5200 -2.0962 -2.0962 -1.9621 -1.9621 -1.6742 -1.6742 10.5430 10.5430 12.8224 12.8224 14.7253 14.7253 16.0702 16.0702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1660-0.8231 ( 4102 PWs) bands (ev): -41.8458 -41.8458 -21.9657 -21.9657 -20.6903 -20.6903 -6.3919 -6.3919 -3.4877 -3.4877 -2.5817 -2.5817 -2.1157 -2.1157 -1.9091 -1.9091 -1.6460 -1.6460 10.5339 10.5339 12.8573 12.8573 14.8040 14.8040 16.0964 16.0964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1660-0.6379 ( 4096 PWs) bands (ev): -41.8497 -41.8497 -22.0235 -22.0235 -20.7002 -20.7002 -6.4969 -6.4969 -3.1870 -3.1870 -2.4943 -2.4943 -2.0280 -2.0280 -1.7948 -1.7948 -1.5774 -1.5774 9.7100 9.7100 13.7122 13.7122 14.5010 14.5010 15.9806 15.9806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1660-0.4526 ( 4087 PWs) bands (ev): -41.8559 -41.8559 -22.1075 -22.1075 -20.7270 -20.7270 -6.6385 -6.6385 -2.6992 -2.6992 -2.2805 -2.2805 -1.8621 -1.8621 -1.6572 -1.6572 -1.5019 -1.5019 8.6988 8.6988 13.5619 13.5619 14.6474 14.6474 16.5152 16.5152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1660-0.2674 ( 4089 PWs) bands (ev): -41.8622 -41.8622 -22.1847 -22.1847 -20.7604 -20.7604 -6.7629 -6.7629 -2.1931 -2.1931 -1.9914 -1.9914 -1.7033 -1.7033 -1.5333 -1.5333 -1.4487 -1.4487 7.8031 7.8031 12.6098 12.6098 15.1943 15.1943 16.9396 16.9396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3319-0.1644 ( 4089 PWs) bands (ev): -41.8605 -41.8605 -22.1587 -22.1587 -20.7582 -20.7582 -6.7071 -6.7071 -2.4560 -2.4560 -1.8900 -1.8900 -1.7811 -1.7811 -1.5770 -1.5770 -1.5111 -1.5111 8.0520 8.0520 12.7861 12.7861 15.1255 15.1255 16.7258 16.7258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3319 0.0208 ( 4092 PWs) bands (ev): -41.8622 -41.8622 -22.1686 -22.1686 -20.7837 -20.7837 -6.6928 -6.6928 -2.2700 -2.2700 -1.9102 -1.9102 -1.7664 -1.7664 -1.5509 -1.5509 -1.4755 -1.4755 7.8966 7.8966 12.3974 12.3974 15.4296 15.4296 16.8646 16.8647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3319 0.2060 ( 4088 PWs) bands (ev): -41.8605 -41.8605 -22.1333 -22.1333 -20.7943 -20.7943 -6.5987 -6.5987 -2.3446 -2.3446 -2.0707 -2.0707 -1.9726 -1.9726 -1.6217 -1.6217 -1.3703 -1.3703 8.2562 8.2562 12.4370 12.4370 15.4619 15.4619 16.9240 16.9240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3319 0.3912 ( 4082 PWs) bands (ev): -41.8559 -41.8559 -22.0646 -22.0646 -20.7871 -20.7871 -6.4577 -6.4577 -2.7498 -2.7498 -2.2495 -2.2495 -2.0633 -2.0633 -1.7529 -1.7529 -1.4419 -1.4419 9.0068 9.0068 12.7873 12.7873 15.4719 15.4719 16.4014 16.4014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3319 0.5764 ( 4086 PWs) bands (ev): -41.8503 -41.8503 -21.9872 -21.9872 -20.7654 -20.7654 -6.3247 -6.3247 -3.1458 -3.1458 -2.3653 -2.3653 -2.2086 -2.2086 -1.9558 -1.9558 -1.5721 -1.5721 9.9534 9.9534 13.1926 13.1926 15.0604 15.0604 15.6116 15.6117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3319-1.0905 ( 4098 PWs) bands (ev): -41.8458 -41.8458 -21.9318 -21.9318 -20.7364 -20.7364 -6.2555 -6.2555 -3.3762 -3.3762 -2.4203 -2.4203 -2.3987 -2.3987 -2.1330 -2.1330 -1.6480 -1.6480 10.8934 10.8934 13.2134 13.2134 14.4402 14.4402 15.3143 15.3143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3319-0.9053 ( 4086 PWs) bands (ev): -41.8440 -41.8440 -21.9217 -21.9217 -20.7098 -20.7098 -6.2768 -6.2768 -3.3913 -3.3913 -2.6368 -2.6368 -2.3839 -2.3839 -2.1277 -2.1277 -1.6512 -1.6512 11.3999 11.3999 12.8816 12.8816 14.4673 14.4673 15.1806 15.1806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3319-0.7201 ( 4088 PWs) bands (ev): -41.8458 -41.8458 -21.9610 -21.9610 -20.6964 -20.6964 -6.3754 -6.3754 -3.2139 -3.2139 -2.7500 -2.7500 -2.2580 -2.2580 -2.0026 -2.0026 -1.5998 -1.5998 10.7286 10.7286 13.5191 13.5191 14.4023 14.4023 15.3857 15.3857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3319-0.5349 ( 4089 PWs) bands (ev): -41.8503 -41.8503 -22.0324 -22.0324 -20.7029 -20.7029 -6.5126 -6.5126 -2.9427 -2.9427 -2.6429 -2.6429 -2.0465 -2.0465 -1.8297 -1.8297 -1.5365 -1.5365 9.6716 9.6716 14.2264 14.2264 14.4128 14.4128 15.3754 15.3754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3319-0.3496 ( 4087 PWs) bands (ev): -41.8559 -41.8559 -22.1075 -22.1075 -20.7270 -20.7270 -6.6385 -6.6385 -2.6992 -2.6992 -2.2805 -2.2805 -1.8621 -1.8621 -1.6572 -1.6572 -1.5019 -1.5019 8.6988 8.6988 13.5619 13.5619 14.6474 14.6474 16.5152 16.5152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4979-0.2466 ( 4088 PWs) bands (ev): -41.8535 -41.8535 -22.0708 -22.0708 -20.7238 -20.7238 -6.5626 -6.5626 -3.0270 -3.0270 -2.2307 -2.2307 -1.8676 -1.8676 -1.7040 -1.7040 -1.6012 -1.6012 9.0255 9.0255 13.6087 13.6087 14.4635 14.4635 16.4024 16.4024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4979-0.0614 ( 4084 PWs) bands (ev): -41.8559 -41.8559 -22.0865 -22.0865 -20.7569 -20.7569 -6.5489 -6.5489 -2.8223 -2.8223 -2.1208 -2.1208 -1.8502 -1.8502 -1.7463 -1.7463 -1.5831 -1.5831 8.7924 8.7924 13.0971 13.0971 15.1066 15.1066 16.2884 16.2885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4979 0.1238 ( 4082 PWs) bands (ev): -41.8559 -41.8559 -22.0646 -22.0646 -20.7871 -20.7871 -6.4577 -6.4577 -2.7498 -2.7498 -2.2495 -2.2495 -2.0633 -2.0633 -1.7529 -1.7529 -1.4419 -1.4419 9.0068 9.0068 12.7873 12.7873 15.4719 15.4719 16.4013 16.4014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4979 0.3090 ( 4091 PWs) bands (ev): -41.8535 -41.8535 -22.0121 -22.0121 -20.8044 -20.8044 -6.3187 -6.3187 -2.9651 -2.9651 -2.4161 -2.4161 -2.1763 -2.1763 -1.8557 -1.8557 -1.3658 -1.3658 9.5879 9.5879 12.7168 12.7168 15.4343 15.4343 15.9858 15.9858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4979 0.4942 ( 4092 PWs) bands (ev): -41.8496 -41.8496 -21.9477 -21.9477 -20.8031 -20.8031 -6.1844 -6.1844 -3.2428 -3.2428 -2.5159 -2.5159 -2.3096 -2.3096 -1.9971 -1.9971 -1.4399 -1.4399 10.4255 10.4255 12.8694 12.8694 15.0190 15.0190 15.3722 15.3722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4979-1.1727 ( 4080 PWs) bands (ev): -41.8457 -41.8457 -21.8968 -21.8968 -20.7826 -20.7826 -6.1132 -6.1132 -3.3690 -3.3690 -2.5688 -2.5688 -2.4849 -2.4849 -2.1575 -2.1575 -1.5835 -1.5835 11.3807 11.3807 13.2053 13.2053 14.3566 14.3566 14.6149 14.6149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4979-0.9875 ( 4095 PWs) bands (ev): -41.8434 -41.8434 -21.8810 -21.8810 -20.7489 -20.7489 -6.1367 -6.1367 -3.2833 -3.2833 -2.8333 -2.8333 -2.4089 -2.4089 -2.3004 -2.3004 -1.6672 -1.6672 12.2562 12.2562 13.1922 13.1922 13.8989 13.8989 14.2314 14.2314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4979-0.8023 ( 4083 PWs) bands (ev): -41.8434 -41.8434 -21.9062 -21.9062 -20.7152 -20.7152 -6.2391 -6.2391 -3.1008 -3.1008 -3.0115 -3.0115 -2.3833 -2.3833 -2.2161 -2.2161 -1.6523 -1.6523 11.8597 11.8597 13.4314 13.4314 13.6820 13.6820 14.8313 14.8313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4979-0.6171 ( 4088 PWs) bands (ev): -41.8458 -41.8458 -21.9610 -21.9610 -20.6964 -20.6964 -6.3754 -6.3754 -3.2139 -3.2139 -2.7500 -2.7500 -2.2580 -2.2580 -2.0026 -2.0026 -1.5998 -1.5998 10.7286 10.7286 13.5191 13.5191 14.4023 14.4023 15.3857 15.3857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4979-0.4318 ( 4096 PWs) bands (ev): -41.8497 -41.8497 -22.0235 -22.0235 -20.7002 -20.7002 -6.4969 -6.4969 -3.1870 -3.1870 -2.4943 -2.4943 -2.0280 -2.0280 -1.7948 -1.7948 -1.5774 -1.5774 9.7100 9.7100 13.7122 13.7122 14.5010 14.5010 15.9806 15.9806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6639-0.3288 ( 4098 PWs) bands (ev): -41.8479 -41.8479 -21.9972 -21.9972 -20.6967 -20.6967 -6.4461 -6.4461 -3.4423 -3.4423 -2.4873 -2.4873 -1.9214 -1.9214 -1.8187 -1.8187 -1.6798 -1.6798 9.9445 9.9445 13.1220 13.1220 14.6713 14.6713 16.4755 16.4755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6639-0.1436 ( 4098 PWs) bands (ev): -41.8496 -41.8496 -22.0056 -22.0056 -20.7253 -20.7253 -6.4220 -6.4220 -3.2833 -3.2833 -2.3445 -2.3445 -1.9731 -1.9731 -1.9270 -1.9270 -1.6492 -1.6492 9.7617 9.7617 13.3792 13.3792 14.5951 14.5951 16.1063 16.1064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6639 0.0416 ( 4086 PWs) bands (ev): -41.8503 -41.8503 -21.9872 -21.9872 -20.7654 -20.7654 -6.3247 -6.3247 -3.1458 -3.1458 -2.3653 -2.3653 -2.2086 -2.2086 -1.9558 -1.9558 -1.5721 -1.5721 9.9534 9.9534 13.1926 13.1926 15.0604 15.0604 15.6116 15.6116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6639 0.2268 ( 4092 PWs) bands (ev): -41.8496 -41.8496 -21.9477 -21.9477 -20.8031 -20.8031 -6.1844 -6.1844 -3.2428 -3.2428 -2.5159 -2.5159 -2.3096 -2.3096 -1.9971 -1.9971 -1.4399 -1.4399 10.4255 10.4255 12.8694 12.8694 15.0190 15.0190 15.3722 15.3722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6639 0.4120 ( 4081 PWs) bands (ev): -41.8479 -41.8479 -21.9012 -21.9012 -20.8250 -20.8250 -6.0529 -6.0529 -3.4654 -3.4654 -2.6209 -2.6209 -2.3253 -2.3253 -2.0968 -2.0968 -1.3735 -1.3735 11.1130 11.1130 12.6956 12.6956 14.2765 14.2765 15.2954 15.2954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6639-1.2549 ( 4078 PWs) bands (ev): -41.8457 -41.8457 -21.8668 -21.8668 -20.8215 -20.8215 -5.9885 -5.9885 -3.5601 -3.5601 -2.6333 -2.6333 -2.4458 -2.4458 -2.1844 -2.1844 -1.4477 -1.4477 11.9575 11.9575 12.8313 12.8313 13.6046 13.6046 14.8324 14.8324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6639-1.0697 ( 4087 PWs) bands (ev): -41.8440 -41.8440 -21.8593 -21.8593 -20.7922 -20.7922 -6.0231 -6.0231 -3.4501 -3.4501 -2.6916 -2.6916 -2.5375 -2.5375 -2.2441 -2.2441 -1.5937 -1.5937 12.6787 12.6787 13.1415 13.1415 13.3902 13.3902 14.0786 14.0786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6639-0.8845 ( 4095 PWs) bands (ev): -41.8434 -41.8434 -21.8810 -21.8810 -20.7489 -20.7489 -6.1367 -6.1367 -3.2833 -3.2833 -2.8333 -2.8333 -2.4089 -2.4089 -2.3004 -2.3004 -1.6672 -1.6672 12.2562 12.2562 13.1922 13.1922 13.8989 13.8989 14.2314 14.2314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6639-0.6993 ( 4086 PWs) bands (ev): -41.8440 -41.8440 -21.9217 -21.9217 -20.7098 -20.7098 -6.2768 -6.2768 -3.3913 -3.3913 -2.6368 -2.6368 -2.3839 -2.3839 -2.1277 -2.1277 -1.6512 -1.6512 11.3999 11.3999 12.8816 12.8816 14.4673 14.4673 15.1806 15.1806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6639-0.5141 ( 4102 PWs) bands (ev): -41.8458 -41.8458 -21.9657 -21.9657 -20.6903 -20.6903 -6.3919 -6.3919 -3.4877 -3.4877 -2.5817 -2.5817 -2.1157 -2.1157 -1.9091 -1.9091 -1.6460 -1.6460 10.5339 10.5339 12.8573 12.8573 14.8040 14.8040 16.0964 16.0964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8299 0.4111 ( 4112 PWs) bands (ev): -41.8458 -41.8458 -21.9685 -21.9685 -20.6865 -20.6865 -6.4020 -6.4020 -3.5927 -3.5927 -2.5791 -2.5791 -1.9317 -1.9317 -1.8721 -1.8721 -1.7120 -1.7120 10.4107 10.4107 12.6294 12.6294 14.8834 14.8834 16.4848 16.4848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8299 0.5963 ( 4099 PWs) bands (ev): -41.8458 -41.8458 -21.9586 -21.9586 -20.7001 -20.7001 -6.3627 -6.3627 -3.5238 -3.5238 -2.5200 -2.5200 -2.0962 -2.0962 -1.9621 -1.9621 -1.6742 -1.6742 10.5430 10.5430 12.8224 12.8224 14.7253 14.7253 16.0702 16.0702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8299 0.7815 ( 4098 PWs) bands (ev): -41.8458 -41.8458 -21.9318 -21.9318 -20.7364 -20.7364 -6.2555 -6.2555 -3.3762 -3.3762 -2.4203 -2.4203 -2.3987 -2.3987 -2.1330 -2.1330 -1.6480 -1.6480 10.8934 10.8934 13.2134 13.2134 14.4402 14.4402 15.3143 15.3143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8299 0.9667 ( 4080 PWs) bands (ev): -41.8457 -41.8457 -21.8968 -21.8968 -20.7826 -20.7826 -6.1132 -6.1132 -3.3690 -3.3690 -2.5688 -2.5688 -2.4849 -2.4849 -2.1575 -2.1575 -1.5835 -1.5835 11.3807 11.3807 13.2053 13.2053 14.3566 14.3566 14.6149 14.6149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8299 1.1519 ( 4078 PWs) bands (ev): -41.8457 -41.8457 -21.8668 -21.8668 -20.8215 -20.8215 -5.9885 -5.9885 -3.5601 -3.5601 -2.6333 -2.6333 -2.4458 -2.4458 -2.1844 -2.1844 -1.4477 -1.4477 11.9575 11.9575 12.8313 12.8313 13.6046 13.6046 14.8324 14.8324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8299-0.5150 ( 4102 PWs) bands (ev): -41.8457 -41.8457 -21.8549 -21.8549 -20.8367 -20.8367 -5.9381 -5.9381 -3.6585 -3.6585 -2.6756 -2.6756 -2.3802 -2.3802 -2.2103 -2.2103 -1.3780 -1.3780 12.4467 12.4467 12.7255 12.7255 12.9023 12.9023 15.0569 15.0569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1325-0.0822 ( 4087 PWs) bands (ev): -41.8661 -41.8661 -22.2276 -22.2276 -20.7866 -20.7866 -6.8232 -6.8232 -1.9173 -1.9173 -1.7068 -1.7068 -1.6087 -1.6087 -1.4812 -1.4812 -1.4364 -1.4364 7.2811 7.2811 12.0102 12.0102 15.4908 15.4908 17.0845 17.0845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1325 0.1030 ( 4082 PWs) bands (ev): -41.8661 -41.8661 -22.2216 -22.2216 -20.7954 -20.7954 -6.7969 -6.7969 -1.8591 -1.8591 -1.7721 -1.7721 -1.6872 -1.6872 -1.4717 -1.4717 -1.4016 -1.4016 7.3210 7.3210 11.9472 11.9472 15.5428 15.5428 17.1214 17.1214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1325 0.2882 ( 4092 PWs) bands (ev): -41.8622 -41.8622 -22.1686 -22.1686 -20.7837 -20.7837 -6.6928 -6.6928 -2.2700 -2.2700 -1.9102 -1.9102 -1.7664 -1.7664 -1.5509 -1.5509 -1.4755 -1.4755 7.8966 7.8966 12.3974 12.3974 15.4296 15.4296 16.8647 16.8647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1325 0.4734 ( 4084 PWs) bands (ev): -41.8559 -41.8559 -22.0865 -22.0865 -20.7569 -20.7569 -6.5489 -6.5489 -2.8223 -2.8223 -2.1208 -2.1208 -1.8502 -1.8502 -1.7463 -1.7463 -1.5831 -1.5831 8.7924 8.7924 13.0971 13.0971 15.1066 15.1066 16.2884 16.2885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1325 0.6587 ( 4098 PWs) bands (ev): -41.8496 -41.8496 -22.0056 -22.0056 -20.7253 -20.7253 -6.4220 -6.4220 -3.2833 -3.2833 -2.3445 -2.3445 -1.9731 -1.9731 -1.9270 -1.9270 -1.6492 -1.6492 9.7617 9.7617 13.3792 13.3792 14.5951 14.5951 16.1063 16.1064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1325-1.0083 ( 4099 PWs) bands (ev): -41.8458 -41.8458 -21.9586 -21.9586 -20.7001 -20.7001 -6.3627 -6.3627 -3.5238 -3.5238 -2.5200 -2.5200 -2.0962 -2.0962 -1.9621 -1.9621 -1.6742 -1.6742 10.5430 10.5430 12.8224 12.8224 14.7253 14.7253 16.0702 16.0702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1325-0.8231 ( 4102 PWs) bands (ev): -41.8458 -41.8458 -21.9657 -21.9657 -20.6903 -20.6903 -6.3919 -6.3919 -3.4877 -3.4877 -2.5817 -2.5817 -2.1157 -2.1157 -1.9091 -1.9091 -1.6460 -1.6460 10.5339 10.5339 12.8573 12.8573 14.8040 14.8040 16.0964 16.0964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1325-0.6379 ( 4096 PWs) bands (ev): -41.8497 -41.8497 -22.0235 -22.0235 -20.7002 -20.7002 -6.4969 -6.4969 -3.1870 -3.1870 -2.4943 -2.4943 -2.0280 -2.0280 -1.7948 -1.7948 -1.5774 -1.5774 9.7100 9.7100 13.7122 13.7122 14.5010 14.5010 15.9806 15.9806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1325-0.4526 ( 4087 PWs) bands (ev): -41.8559 -41.8559 -22.1075 -22.1075 -20.7270 -20.7270 -6.6385 -6.6385 -2.6992 -2.6992 -2.2805 -2.2805 -1.8621 -1.8621 -1.6572 -1.6572 -1.5019 -1.5019 8.6988 8.6988 13.5619 13.5619 14.6474 14.6474 16.5152 16.5152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1325-0.2674 ( 4089 PWs) bands (ev): -41.8622 -41.8622 -22.1847 -22.1847 -20.7604 -20.7604 -6.7629 -6.7629 -2.1931 -2.1931 -1.9914 -1.9914 -1.7033 -1.7033 -1.5333 -1.5333 -1.4487 -1.4487 7.8031 7.8031 12.6098 12.6098 15.1943 15.1943 16.9396 16.9396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0335-0.1644 ( 4082 PWs) bands (ev): -41.8661 -41.8661 -22.2216 -22.2216 -20.7954 -20.7954 -6.7969 -6.7969 -1.8591 -1.8591 -1.7721 -1.7721 -1.6872 -1.6872 -1.4717 -1.4717 -1.4016 -1.4016 7.3210 7.3210 11.9472 11.9472 15.5428 15.5428 17.1214 17.1214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0335 0.0208 ( 4071 PWs) bands (ev): -41.8683 -41.8683 -22.2363 -22.2363 -20.8228 -20.8228 -6.7907 -6.7907 -1.7285 -1.7285 -1.6801 -1.6801 -1.6016 -1.6016 -1.4350 -1.4350 -1.3929 -1.3929 7.0806 7.0806 11.5665 11.5665 15.6800 15.6800 17.3813 17.3813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0335 0.2060 ( 4075 PWs) bands (ev): -41.8661 -41.8661 -22.2002 -22.2002 -20.8264 -20.8264 -6.7022 -6.7022 -2.0247 -2.0247 -1.6942 -1.6942 -1.6434 -1.6434 -1.5095 -1.5095 -1.4604 -1.4604 7.4338 7.4338 11.7629 11.7629 15.6723 15.6723 17.1589 17.1589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0335 0.3912 ( 4088 PWs) bands (ev): -41.8605 -41.8605 -22.1256 -22.1256 -20.8056 -20.8056 -6.5633 -6.5633 -2.5710 -2.5710 -1.7828 -1.7828 -1.7381 -1.7381 -1.6991 -1.6991 -1.6262 -1.6262 8.2146 8.2146 12.3889 12.3889 15.5657 15.5657 16.4173 16.4173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0335 0.5764 ( 4085 PWs) bands (ev): -41.8535 -41.8535 -22.0390 -22.0390 -20.7685 -20.7685 -6.4287 -6.4287 -3.1091 -3.1091 -2.1647 -2.1647 -1.8448 -1.8448 -1.7680 -1.7680 -1.7216 -1.7216 9.1606 9.1606 13.0405 13.0405 14.9310 14.9310 16.1102 16.1102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0335-1.0905 ( 4097 PWs) bands (ev): -41.8479 -41.8479 -21.9743 -21.9743 -20.7283 -20.7283 -6.3538 -6.3538 -3.4660 -3.4660 -2.4976 -2.4976 -1.9756 -1.9756 -1.7816 -1.7816 -1.7486 -1.7486 10.0497 10.0497 12.9699 12.9699 14.6465 14.6465 16.1643 16.1643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0335-0.9053 ( 4105 PWs) bands (ev): -41.8458 -41.8458 -21.9588 -21.9588 -20.6998 -20.6998 -6.3653 -6.3653 -3.5495 -3.5495 -2.6773 -2.6773 -2.0558 -2.0558 -1.7482 -1.7482 -1.7075 -1.7075 10.5239 10.5239 12.6059 12.6059 14.8994 14.8994 16.2371 16.2371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0335-0.7201 ( 4107 PWs) bands (ev): -41.8479 -41.8479 -21.9987 -21.9987 -20.6943 -20.6943 -6.4546 -6.4546 -3.3437 -3.3437 -2.6489 -2.6489 -2.0611 -2.0611 -1.6740 -1.6740 -1.6171 -1.6171 10.0322 10.0322 13.1552 13.1552 14.8990 14.8990 16.1140 16.1141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0335-0.5349 ( 4098 PWs) bands (ev): -41.8536 -41.8536 -22.0768 -22.0768 -20.7150 -20.7150 -6.5892 -6.5892 -2.8984 -2.8984 -2.4114 -2.4114 -1.9957 -1.9957 -1.5707 -1.5707 -1.5252 -1.5252 9.0620 9.0620 13.8554 13.8554 14.3438 14.3438 16.3409 16.3410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0335-0.3496 ( 4081 PWs) bands (ev): -41.8605 -41.8605 -22.1615 -22.1615 -20.7540 -20.7540 -6.7199 -6.7199 -2.3321 -2.3321 -2.0457 -2.0457 -1.8856 -1.8856 -1.4809 -1.4809 -1.4570 -1.4570 8.0661 8.0661 12.8245 12.8245 15.0747 15.0747 16.8986 16.8986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1995-0.2466 ( 4092 PWs) bands (ev): -41.8622 -41.8622 -22.1686 -22.1686 -20.7837 -20.7837 -6.6928 -6.6928 -2.2700 -2.2700 -1.9102 -1.9102 -1.7664 -1.7664 -1.5509 -1.5509 -1.4755 -1.4755 7.8966 7.8966 12.3974 12.3974 15.4296 15.4296 16.8647 16.8647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1995-0.0614 ( 4075 PWs) bands (ev): -41.8661 -41.8661 -22.2002 -22.2002 -20.8264 -20.8264 -6.7022 -6.7022 -2.0247 -2.0247 -1.6942 -1.6942 -1.6434 -1.6434 -1.5095 -1.5095 -1.4604 -1.4604 7.4338 7.4338 11.7629 11.7629 15.6723 15.6723 17.1588 17.1589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1995 0.1238 ( 4078 PWs) bands (ev): -41.8661 -41.8661 -22.1835 -22.1835 -20.8503 -20.8503 -6.6284 -6.6284 -1.9800 -1.9800 -1.8413 -1.8413 -1.7073 -1.7073 -1.5837 -1.5837 -1.3309 -1.3309 7.5386 7.5386 11.6336 11.6336 15.6787 15.6787 17.3570 17.3570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1995 0.3090 ( 4078 PWs) bands (ev): -41.8622 -41.8622 -22.1236 -22.1236 -20.8474 -20.8474 -6.4967 -6.4967 -2.4004 -2.4004 -1.8962 -1.8962 -1.7826 -1.7826 -1.7705 -1.7705 -1.4023 -1.4023 8.1441 8.1441 11.9877 11.9877 15.6623 15.6623 16.8437 16.8438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1995 0.4942 ( 4084 PWs) bands (ev): -41.8559 -41.8559 -22.0416 -22.0416 -20.8193 -20.8193 -6.3582 -6.3582 -2.9112 -2.9112 -2.0761 -2.0761 -2.0020 -2.0020 -1.8312 -1.8312 -1.5589 -1.5589 9.0270 9.0270 12.5929 12.5929 15.5744 15.5744 15.8960 15.8960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1995-1.1727 ( 4094 PWs) bands (ev): -41.8496 -41.8496 -21.9688 -21.9688 -20.7757 -20.7757 -6.2717 -6.2717 -3.3054 -3.3054 -2.4102 -2.4102 -2.1379 -2.1379 -1.8465 -1.8465 -1.6730 -1.6730 9.9659 9.9659 13.0032 13.0032 14.7987 14.7987 15.7753 15.7753 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1995-0.9875 ( 4092 PWs) bands (ev): -41.8457 -41.8457 -21.9349 -21.9349 -20.7322 -20.7322 -6.2710 -6.2710 -3.4718 -3.4718 -2.6798 -2.6798 -2.2297 -2.2297 -1.8072 -1.8072 -1.7085 -1.7085 10.7481 10.7481 12.7427 12.7427 14.7083 14.7083 15.6884 15.6885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1995-0.8023 ( 4103 PWs) bands (ev): -41.8458 -41.8458 -21.9542 -21.9542 -20.7057 -20.7057 -6.3491 -6.3491 -3.3794 -3.3794 -2.7855 -2.7855 -2.2352 -2.2352 -1.7463 -1.7463 -1.6550 -1.6550 10.7231 10.7231 12.8349 12.8349 14.9242 14.9242 15.7218 15.7218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1995-0.6171 ( 4094 PWs) bands (ev): -41.8497 -41.8497 -22.0178 -22.0178 -20.7079 -20.7079 -6.4752 -6.4752 -3.0625 -3.0625 -2.6789 -2.6789 -2.1404 -2.1404 -1.6668 -1.6668 -1.5681 -1.5681 9.8260 9.8260 13.6153 13.6153 14.8781 14.8781 15.5341 15.5341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1995-0.4318 ( 4092 PWs) bands (ev): -41.8560 -41.8560 -22.0996 -22.0996 -20.7381 -20.7381 -6.6058 -6.6058 -2.6350 -2.6350 -2.3634 -2.3634 -1.9638 -1.9638 -1.5811 -1.5811 -1.5074 -1.5074 8.7770 8.7770 13.3395 13.3395 14.9306 14.9306 16.5344 16.5344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3655-0.3288 ( 4084 PWs) bands (ev): -41.8559 -41.8559 -22.0865 -22.0865 -20.7569 -20.7569 -6.5489 -6.5489 -2.8223 -2.8223 -2.1208 -2.1208 -1.8502 -1.8502 -1.7463 -1.7463 -1.5831 -1.5831 8.7924 8.7924 13.0971 13.0971 15.1066 15.1066 16.2884 16.2884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3655-0.1436 ( 4088 PWs) bands (ev): -41.8605 -41.8605 -22.1256 -22.1256 -20.8056 -20.8056 -6.5633 -6.5633 -2.5710 -2.5710 -1.7828 -1.7828 -1.7381 -1.7381 -1.6991 -1.6991 -1.6262 -1.6262 8.2146 8.2146 12.3889 12.3889 15.5657 15.5657 16.4173 16.4173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3655 0.0416 ( 4078 PWs) bands (ev): -41.8622 -41.8622 -22.1236 -22.1236 -20.8474 -20.8474 -6.4967 -6.4967 -2.4004 -2.4004 -1.8962 -1.8962 -1.7826 -1.7826 -1.7705 -1.7705 -1.4023 -1.4023 8.1441 8.1441 11.9877 11.9877 15.6623 15.6623 16.8437 16.8438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3655 0.2268 ( 4073 PWs) bands (ev): -41.8604 -41.8604 -22.0807 -22.0807 -20.8676 -20.8676 -6.3699 -6.3699 -2.5290 -2.5290 -2.0338 -2.0338 -1.9372 -1.9372 -1.8928 -1.8928 -1.3046 -1.3046 8.5604 8.5604 11.9859 11.9859 15.5618 15.5618 16.9946 16.9946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3655 0.4120 ( 4082 PWs) bands (ev): -41.8559 -41.8559 -22.0117 -22.0117 -20.8595 -20.8595 -6.2311 -6.2311 -2.8923 -2.8923 -2.1708 -2.1708 -2.1341 -2.1341 -1.9764 -1.9764 -1.3850 -1.3850 9.3174 9.3174 12.3183 12.3183 15.4710 15.4710 16.2920 16.2920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3655-1.2549 ( 4090 PWs) bands (ev): -41.8503 -41.8503 -21.9428 -21.9428 -20.8253 -20.8253 -6.1401 -6.1401 -3.2014 -3.2014 -2.3896 -2.3896 -2.3420 -2.3420 -1.9983 -1.9983 -1.5527 -1.5527 10.2324 10.2324 12.7965 12.7965 15.1921 15.1921 15.3018 15.3018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3655-1.0697 ( 4089 PWs) bands (ev): -41.8457 -41.8457 -21.9017 -21.9017 -20.7765 -20.7765 -6.1365 -6.1365 -3.3303 -3.3303 -2.6677 -2.6677 -2.4713 -2.4713 -1.9741 -1.9741 -1.6838 -1.6838 11.1505 11.1505 13.0293 13.0293 14.5283 14.5283 14.9188 14.9188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3655-0.8845 ( 4087 PWs) bands (ev): -41.8440 -41.8440 -21.9053 -21.9053 -20.7317 -20.7317 -6.2138 -6.2138 -3.2700 -3.2700 -2.8782 -2.8782 -2.4867 -2.4867 -1.9479 -1.9479 -1.6904 -1.6904 11.6596 11.6596 12.8145 12.8145 14.4951 14.4951 14.8255 14.8255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3655-0.6993 ( 4089 PWs) bands (ev): -41.8458 -41.8458 -21.9512 -21.9512 -20.7098 -20.7098 -6.3364 -6.3364 -3.1456 -3.1456 -2.8490 -2.8490 -2.3549 -2.3549 -1.9091 -1.9091 -1.6188 -1.6188 10.8547 10.8547 13.4897 13.4897 14.3990 14.3990 15.2955 15.2955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3655-0.5141 ( 4094 PWs) bands (ev): -41.8503 -41.8503 -22.0203 -22.0203 -20.7198 -20.7198 -6.4623 -6.4623 -3.0296 -3.0296 -2.5322 -2.5322 -2.1050 -2.1050 -1.8309 -1.8309 -1.5682 -1.5682 9.7470 9.7470 13.7157 13.7157 14.8067 14.8067 15.5449 15.5449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5314-0.4111 ( 4098 PWs) bands (ev): -41.8496 -41.8496 -22.0056 -22.0056 -20.7253 -20.7253 -6.4220 -6.4220 -3.2833 -3.2833 -2.3445 -2.3445 -1.9731 -1.9731 -1.9270 -1.9270 -1.6492 -1.6492 9.7617 9.7617 13.3792 13.3792 14.5951 14.5951 16.1063 16.1064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5314-0.2258 ( 4085 PWs) bands (ev): -41.8535 -41.8535 -22.0390 -22.0390 -20.7685 -20.7685 -6.4287 -6.4287 -3.1091 -3.1091 -2.1647 -2.1647 -1.8448 -1.8448 -1.7680 -1.7680 -1.7216 -1.7216 9.1606 9.1606 13.0405 13.0405 14.9310 14.9310 16.1102 16.1102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5314-0.0406 ( 4084 PWs) bands (ev): -41.8559 -41.8559 -22.0416 -22.0416 -20.8193 -20.8193 -6.3582 -6.3582 -2.9112 -2.9112 -2.0761 -2.0761 -2.0020 -2.0020 -1.8312 -1.8312 -1.5589 -1.5589 9.0270 9.0270 12.5929 12.5929 15.5744 15.5744 15.8960 15.8960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5314 0.1446 ( 4082 PWs) bands (ev): -41.8559 -41.8559 -22.0117 -22.0117 -20.8595 -20.8595 -6.2311 -6.2311 -2.8923 -2.8923 -2.1708 -2.1708 -2.1341 -2.1341 -1.9764 -1.9764 -1.3850 -1.3850 9.3174 9.3174 12.3183 12.3183 15.4710 15.4710 16.2920 16.2920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5314 0.3298 ( 4091 PWs) bands (ev): -41.8535 -41.8535 -21.9596 -21.9596 -20.8748 -20.8748 -6.0942 -6.0942 -3.1232 -3.1232 -2.3086 -2.3086 -2.2149 -2.2149 -2.0981 -2.0981 -1.3232 -1.3232 9.9196 9.9196 12.3030 12.3030 15.1945 15.1945 16.0312 16.0312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5314-1.3371 ( 4088 PWs) bands (ev): -41.8496 -41.8496 -21.9056 -21.9056 -20.8587 -20.8587 -6.0075 -6.0075 -3.3392 -3.3392 -2.4760 -2.4760 -2.3687 -2.3687 -2.1276 -2.1276 -1.4144 -1.4144 10.7171 10.7171 12.5708 12.5708 14.7534 14.7534 15.3461 15.3461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5314-1.1519 ( 4087 PWs) bands (ev): -41.8457 -41.8457 -21.8716 -21.8716 -20.8157 -20.8157 -6.0116 -6.0116 -3.3721 -3.3721 -2.6452 -2.6452 -2.5749 -2.5749 -2.1033 -2.1033 -1.5930 -1.5930 11.6080 11.6080 13.0623 13.0623 14.1607 14.1607 14.5627 14.5627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5314-0.9667 ( 4096 PWs) bands (ev): -41.8434 -41.8434 -21.8709 -21.8709 -20.7621 -20.7621 -6.0979 -6.0979 -3.1963 -3.1963 -2.9453 -2.9453 -2.5877 -2.5877 -2.1133 -2.1133 -1.6987 -1.6987 12.5022 12.5022 13.1136 13.1136 13.6767 13.6767 14.2393 14.2393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5314-0.7815 ( 4077 PWs) bands (ev): -41.8434 -41.8434 -21.9026 -21.9026 -20.7201 -20.7201 -6.2241 -6.2241 -3.2148 -3.2148 -2.8462 -2.8462 -2.4874 -2.4874 -2.1708 -2.1708 -1.6638 -1.6638 11.9065 11.9065 13.4683 13.4683 13.6091 13.6091 14.8171 14.8171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5314-0.5963 ( 4096 PWs) bands (ev): -41.8458 -41.8458 -21.9539 -21.9539 -20.7063 -20.7063 -6.3448 -6.3448 -3.3292 -3.3292 -2.5389 -2.5389 -2.2527 -2.2527 -2.1204 -2.1204 -1.6211 -1.6211 10.7424 10.7424 13.4179 13.4179 14.3536 14.3536 15.5410 15.5410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.9623 0.3288 ( 4099 PWs) bands (ev): -41.8458 -41.8458 -21.9586 -21.9586 -20.7001 -20.7001 -6.3627 -6.3627 -3.5238 -3.5238 -2.5200 -2.5200 -2.0962 -2.0962 -1.9621 -1.9621 -1.6742 -1.6742 10.5430 10.5430 12.8224 12.8224 14.7253 14.7253 16.0701 16.0702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.9623 0.5141 ( 4097 PWs) bands (ev): -41.8479 -41.8479 -21.9743 -21.9743 -20.7283 -20.7283 -6.3538 -6.3538 -3.4660 -3.4660 -2.4976 -2.4976 -1.9756 -1.9756 -1.7816 -1.7816 -1.7486 -1.7486 10.0497 10.0497 12.9699 12.9699 14.6465 14.6465 16.1642 16.1643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.9623 0.6993 ( 4094 PWs) bands (ev): -41.8496 -41.8496 -21.9688 -21.9688 -20.7757 -20.7757 -6.2717 -6.2717 -3.3054 -3.3054 -2.4102 -2.4102 -2.1379 -2.1379 -1.8465 -1.8465 -1.6730 -1.6730 9.9659 9.9659 13.0032 13.0032 14.7987 14.7987 15.7753 15.7753 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.9623 0.8845 ( 4090 PWs) bands (ev): -41.8503 -41.8503 -21.9428 -21.9428 -20.8253 -20.8253 -6.1401 -6.1401 -3.2014 -3.2014 -2.3896 -2.3896 -2.3420 -2.3420 -1.9983 -1.9983 -1.5527 -1.5527 10.2324 10.2324 12.7965 12.7965 15.1921 15.1921 15.3018 15.3018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.9623 1.0697 ( 4088 PWs) bands (ev): -41.8496 -41.8496 -21.9056 -21.9056 -20.8587 -20.8587 -6.0075 -6.0075 -3.3392 -3.3392 -2.4760 -2.4760 -2.3687 -2.3687 -2.1276 -2.1276 -1.4144 -1.4144 10.7171 10.7171 12.5708 12.5708 14.7534 14.7534 15.3461 15.3461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.9623-0.5972 ( 4074 PWs) bands (ev): -41.8479 -41.8479 -21.8727 -21.8727 -20.8622 -20.8622 -5.9335 -5.9335 -3.5228 -3.5228 -2.6276 -2.6276 -2.3341 -2.3341 -2.1786 -2.1786 -1.3636 -1.3636 11.3175 11.3175 12.5488 12.5488 14.0789 14.0789 15.2732 15.2732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.9623-0.4120 ( 4075 PWs) bands (ev): -41.8457 -41.8457 -21.8579 -21.8579 -20.8330 -20.8330 -5.9541 -5.9541 -3.5440 -3.5440 -2.7207 -2.7207 -2.4582 -2.4582 -2.1294 -2.1294 -1.4589 -1.4589 11.9832 11.9832 12.7686 12.7686 13.5889 13.5889 14.8615 14.8615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.9623-0.2268 ( 4093 PWs) bands (ev): -41.8440 -41.8440 -21.8663 -21.8663 -20.7831 -20.7831 -6.0538 -6.0538 -3.3864 -3.3864 -2.7203 -2.7203 -2.6595 -2.6595 -2.0873 -2.0873 -1.6249 -1.6249 12.5715 12.5715 12.7544 12.7544 13.9024 13.9024 14.1583 14.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.9623-0.0416 ( 4094 PWs) bands (ev): -41.8434 -41.8434 -21.8931 -21.8931 -20.7328 -20.7328 -6.1849 -6.1849 -3.2912 -3.2912 -2.7103 -2.7103 -2.5547 -2.5547 -2.2074 -2.2074 -1.6691 -1.6691 12.0430 12.0430 13.3597 13.3597 13.6917 13.6917 14.6162 14.6163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.9623 0.1436 ( 4102 PWs) bands (ev): -41.8440 -41.8440 -21.9279 -21.9279 -20.7015 -20.7015 -6.2997 -6.2997 -3.4376 -3.4376 -2.4512 -2.4512 -2.3286 -2.3286 -2.3004 -2.3004 -1.6429 -1.6429 11.3114 11.3114 12.9130 12.9130 14.4237 14.4237 15.3643 15.3643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.7964 0.2466 ( 4102 PWs) bands (ev): -41.8458 -41.8458 -21.9657 -21.9657 -20.6903 -20.6903 -6.3919 -6.3919 -3.4877 -3.4877 -2.5817 -2.5817 -2.1157 -2.1157 -1.9091 -1.9091 -1.6460 -1.6460 10.5339 10.5339 12.8573 12.8573 14.8040 14.8040 16.0964 16.0964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.7964 0.4318 ( 4105 PWs) bands (ev): -41.8458 -41.8458 -21.9588 -21.9588 -20.6998 -20.6998 -6.3653 -6.3653 -3.5495 -3.5495 -2.6773 -2.6773 -2.0558 -2.0558 -1.7482 -1.7482 -1.7075 -1.7075 10.5239 10.5239 12.6059 12.6059 14.8994 14.8994 16.2371 16.2372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.7964 0.6171 ( 4092 PWs) bands (ev): -41.8457 -41.8457 -21.9349 -21.9349 -20.7322 -20.7322 -6.2710 -6.2710 -3.4718 -3.4718 -2.6798 -2.6798 -2.2297 -2.2297 -1.8072 -1.8072 -1.7085 -1.7085 10.7481 10.7481 12.7427 12.7427 14.7083 14.7083 15.6885 15.6885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.7964 0.8023 ( 4089 PWs) bands (ev): -41.8457 -41.8457 -21.9017 -21.9017 -20.7765 -20.7765 -6.1365 -6.1365 -3.3303 -3.3303 -2.6677 -2.6677 -2.4713 -2.4713 -1.9741 -1.9741 -1.6838 -1.6838 11.1505 11.1505 13.0293 13.0293 14.5283 14.5283 14.9188 14.9188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.7964 0.9875 ( 4087 PWs) bands (ev): -41.8457 -41.8457 -21.8716 -21.8716 -20.8157 -20.8157 -6.0116 -6.0116 -3.3721 -3.3721 -2.6452 -2.6452 -2.5749 -2.5749 -2.1033 -2.1033 -1.5930 -1.5930 11.6080 11.6080 13.0623 13.0623 14.1607 14.1607 14.5627 14.5627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.7964-0.6795 ( 4075 PWs) bands (ev): -41.8457 -41.8457 -21.8579 -21.8579 -20.8330 -20.8330 -5.9541 -5.9541 -3.5440 -3.5440 -2.7207 -2.7207 -2.4582 -2.4582 -2.1294 -2.1294 -1.4589 -1.4589 11.9832 11.9832 12.7686 12.7686 13.5889 13.5889 14.8615 14.8615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.7964-0.4942 ( 4076 PWs) bands (ev): -41.8457 -41.8457 -21.8671 -21.8671 -20.8210 -20.8210 -5.9930 -5.9930 -3.5774 -3.5774 -2.8180 -2.8180 -2.3566 -2.3566 -2.0762 -2.0762 -1.4046 -1.4046 12.0440 12.0440 12.4598 12.4598 13.6095 13.6095 15.1579 15.1579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.7964-0.3090 ( 4080 PWs) bands (ev): -41.8457 -41.8457 -21.8942 -21.8942 -20.7858 -20.7858 -6.1048 -6.1048 -3.4353 -3.4353 -2.8066 -2.8066 -2.4152 -2.4152 -1.9741 -1.9741 -1.4941 -1.4941 11.5566 11.5566 12.7686 12.7686 14.1788 14.1788 14.9969 14.9969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.7964-0.1238 ( 4089 PWs) bands (ev): -41.8458 -41.8458 -21.9272 -21.9272 -20.7422 -20.7422 -6.2381 -6.2381 -3.2647 -3.2647 -2.6878 -2.6878 -2.4656 -2.4656 -1.9724 -1.9724 -1.6151 -1.6151 11.0932 11.0932 13.3720 13.3720 14.3165 14.3165 15.0883 15.0883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.7964 0.0614 ( 4096 PWs) bands (ev): -41.8458 -41.8458 -21.9539 -21.9539 -20.7063 -20.7063 -6.3448 -6.3448 -3.3292 -3.3292 -2.5389 -2.5389 -2.2527 -2.2527 -2.1204 -2.1204 -1.6211 -1.6211 10.7424 10.7424 13.4179 13.4179 14.3536 14.3536 15.5410 15.5410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6304 0.1644 ( 4096 PWs) bands (ev): -41.8497 -41.8497 -22.0235 -22.0235 -20.7002 -20.7002 -6.4969 -6.4969 -3.1870 -3.1870 -2.4943 -2.4943 -2.0280 -2.0280 -1.7948 -1.7948 -1.5774 -1.5774 9.7100 9.7100 13.7122 13.7122 14.5010 14.5010 15.9806 15.9806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6304 0.3496 ( 4107 PWs) bands (ev): -41.8479 -41.8479 -21.9987 -21.9987 -20.6943 -20.6943 -6.4546 -6.4546 -3.3437 -3.3437 -2.6489 -2.6489 -2.0611 -2.0611 -1.6740 -1.6740 -1.6171 -1.6171 10.0322 10.0322 13.1552 13.1552 14.8990 14.8990 16.1140 16.1140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6304 0.5349 ( 4103 PWs) bands (ev): -41.8458 -41.8458 -21.9542 -21.9542 -20.7057 -20.7057 -6.3491 -6.3491 -3.3794 -3.3794 -2.7855 -2.7855 -2.2352 -2.2352 -1.7463 -1.7463 -1.6550 -1.6550 10.7231 10.7231 12.8349 12.8349 14.9242 14.9242 15.7217 15.7217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6304 0.7201 ( 4087 PWs) bands (ev): -41.8440 -41.8440 -21.9053 -21.9053 -20.7317 -20.7317 -6.2138 -6.2138 -3.2700 -3.2700 -2.8782 -2.8782 -2.4867 -2.4867 -1.9479 -1.9479 -1.6904 -1.6904 11.6596 11.6596 12.8145 12.8145 14.4951 14.4951 14.8255 14.8255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6304 0.9053 ( 4096 PWs) bands (ev): -41.8434 -41.8434 -21.8709 -21.8709 -20.7621 -20.7621 -6.0979 -6.0979 -3.1963 -3.1963 -2.9453 -2.9453 -2.5877 -2.5877 -2.1133 -2.1133 -1.6987 -1.6987 12.5022 12.5022 13.1136 13.1136 13.6767 13.6767 14.2393 14.2393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6304-0.7617 ( 4093 PWs) bands (ev): -41.8440 -41.8440 -21.8663 -21.8663 -20.7831 -20.7831 -6.0538 -6.0538 -3.3864 -3.3864 -2.7203 -2.7203 -2.6595 -2.6595 -2.0873 -2.0873 -1.6249 -1.6249 12.5715 12.5715 12.7544 12.7544 13.9024 13.9024 14.1583 14.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6304-0.5764 ( 4080 PWs) bands (ev): -41.8457 -41.8457 -21.8942 -21.8942 -20.7858 -20.7858 -6.1048 -6.1048 -3.4353 -3.4353 -2.8066 -2.8066 -2.4152 -2.4152 -1.9741 -1.9741 -1.4941 -1.4941 11.5566 11.5566 12.7686 12.7686 14.1788 14.1788 14.9969 14.9969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6304-0.3912 ( 4086 PWs) bands (ev): -41.8479 -41.8479 -21.9420 -21.9420 -20.7710 -20.7710 -6.2249 -6.2249 -3.3020 -3.3020 -2.8015 -2.8015 -2.2731 -2.2731 -1.8515 -1.8515 -1.4336 -1.4336 10.6994 10.6994 12.8990 12.8990 14.7033 14.7033 15.4411 15.4411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6304-0.2060 ( 4097 PWs) bands (ev): -41.8497 -41.8497 -21.9899 -21.9899 -20.7462 -20.7462 -6.3608 -6.3608 -3.0861 -3.0861 -2.6825 -2.6825 -2.2416 -2.2416 -1.7528 -1.7528 -1.5114 -1.5114 10.0870 10.0870 13.2575 13.2575 15.2099 15.2099 15.3827 15.3827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6304-0.0208 ( 4094 PWs) bands (ev): -41.8503 -41.8503 -22.0203 -22.0203 -20.7198 -20.7198 -6.4623 -6.4623 -3.0296 -3.0296 -2.5322 -2.5322 -2.1050 -2.1050 -1.8309 -1.8309 -1.5682 -1.5682 9.7470 9.7470 13.7157 13.7157 14.8067 14.8067 15.5449 15.5449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4644 0.0822 ( 4087 PWs) bands (ev): -41.8559 -41.8559 -22.1075 -22.1075 -20.7270 -20.7270 -6.6385 -6.6385 -2.6992 -2.6992 -2.2805 -2.2805 -1.8621 -1.8621 -1.6572 -1.6572 -1.5019 -1.5019 8.6988 8.6988 13.5619 13.5619 14.6474 14.6474 16.5152 16.5152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4644 0.2674 ( 4098 PWs) bands (ev): -41.8536 -41.8536 -22.0768 -22.0768 -20.7150 -20.7150 -6.5892 -6.5892 -2.8984 -2.8984 -2.4114 -2.4114 -1.9957 -1.9957 -1.5707 -1.5707 -1.5252 -1.5252 9.0620 9.0620 13.8554 13.8554 14.3438 14.3438 16.3410 16.3410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4644 0.4526 ( 4094 PWs) bands (ev): -41.8497 -41.8497 -22.0178 -22.0178 -20.7079 -20.7079 -6.4752 -6.4752 -3.0625 -3.0625 -2.6789 -2.6789 -2.1404 -2.1404 -1.6668 -1.6668 -1.5681 -1.5681 9.8260 9.8260 13.6153 13.6153 14.8781 14.8781 15.5341 15.5341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4644 0.6379 ( 4089 PWs) bands (ev): -41.8458 -41.8458 -21.9512 -21.9512 -20.7098 -20.7098 -6.3364 -6.3364 -3.1456 -3.1456 -2.8490 -2.8490 -2.3549 -2.3549 -1.9091 -1.9091 -1.6188 -1.6188 10.8547 10.8547 13.4897 13.4897 14.3990 14.3990 15.2955 15.2955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4644 0.8231 ( 4077 PWs) bands (ev): -41.8434 -41.8434 -21.9026 -21.9026 -20.7201 -20.7201 -6.2241 -6.2241 -3.2148 -3.2148 -2.8462 -2.8462 -2.4874 -2.4874 -2.1708 -2.1708 -1.6638 -1.6638 11.9065 11.9065 13.4683 13.4683 13.6091 13.6091 14.8171 14.8171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4644-0.8439 ( 4094 PWs) bands (ev): -41.8434 -41.8434 -21.8931 -21.8931 -20.7328 -20.7328 -6.1849 -6.1849 -3.2912 -3.2912 -2.7103 -2.7103 -2.5547 -2.5547 -2.2074 -2.2074 -1.6691 -1.6691 12.0430 12.0430 13.3597 13.3597 13.6917 13.6917 14.6162 14.6163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4644-0.6587 ( 4089 PWs) bands (ev): -41.8458 -41.8458 -21.9272 -21.9272 -20.7422 -20.7422 -6.2381 -6.2381 -3.2647 -3.2647 -2.6878 -2.6878 -2.4656 -2.4656 -1.9724 -1.9724 -1.6151 -1.6151 11.0932 11.0932 13.3720 13.3720 14.3165 14.3165 15.0884 15.0884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4644-0.4734 ( 4097 PWs) bands (ev): -41.8497 -41.8497 -21.9899 -21.9899 -20.7462 -20.7462 -6.3608 -6.3608 -3.0861 -3.0861 -2.6825 -2.6825 -2.2416 -2.2416 -1.7528 -1.7528 -1.5114 -1.5114 10.0870 10.0870 13.2575 13.2575 15.2099 15.2099 15.3827 15.3827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4644-0.2882 ( 4093 PWs) bands (ev): -41.8535 -41.8535 -22.0555 -22.0555 -20.7448 -20.7448 -6.5012 -6.5012 -2.8232 -2.8232 -2.5341 -2.5341 -2.1016 -2.1016 -1.6214 -1.6214 -1.4499 -1.4499 9.2668 9.2668 13.2638 13.2638 15.0715 15.0715 16.0720 16.0721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4644-0.1030 ( 4092 PWs) bands (ev): -41.8560 -41.8560 -22.0996 -22.0996 -20.7381 -20.7381 -6.6058 -6.6058 -2.6350 -2.6350 -2.3634 -2.3634 -1.9638 -1.9638 -1.5811 -1.5811 -1.5074 -1.5074 8.7770 8.7770 13.3395 13.3395 14.9306 14.9306 16.5344 16.5344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2984-0.0000 ( 4089 PWs) bands (ev): -41.8622 -41.8622 -22.1847 -22.1847 -20.7604 -20.7604 -6.7629 -6.7629 -2.1931 -2.1931 -1.9914 -1.9914 -1.7033 -1.7033 -1.5333 -1.5333 -1.4487 -1.4487 7.8031 7.8031 12.6098 12.6098 15.1943 15.1943 16.9396 16.9396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2984 0.1852 ( 4081 PWs) bands (ev): -41.8605 -41.8605 -22.1615 -22.1615 -20.7540 -20.7540 -6.7199 -6.7199 -2.3321 -2.3321 -2.0457 -2.0457 -1.8856 -1.8856 -1.4809 -1.4809 -1.4570 -1.4570 8.0661 8.0661 12.8245 12.8245 15.0747 15.0747 16.8986 16.8986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2984 0.3704 ( 4092 PWs) bands (ev): -41.8560 -41.8560 -22.0996 -22.0996 -20.7381 -20.7381 -6.6058 -6.6058 -2.6350 -2.6350 -2.3634 -2.3634 -1.9638 -1.9638 -1.5811 -1.5811 -1.5074 -1.5074 8.7770 8.7770 13.3395 13.3395 14.9306 14.9306 16.5344 16.5344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2984 0.5556 ( 4094 PWs) bands (ev): -41.8503 -41.8503 -22.0203 -22.0203 -20.7198 -20.7198 -6.4623 -6.4623 -3.0296 -3.0296 -2.5322 -2.5322 -2.1050 -2.1050 -1.8309 -1.8309 -1.5682 -1.5682 9.7470 9.7470 13.7157 13.7157 14.8067 14.8067 15.5449 15.5449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2984 0.7409 ( 4096 PWs) bands (ev): -41.8458 -41.8458 -21.9539 -21.9539 -20.7063 -20.7063 -6.3448 -6.3448 -3.3292 -3.3292 -2.5389 -2.5389 -2.2527 -2.2527 -2.1204 -2.1204 -1.6211 -1.6211 10.7424 10.7424 13.4179 13.4179 14.3536 14.3536 15.5410 15.5410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2984-0.9261 ( 4102 PWs) bands (ev): -41.8440 -41.8440 -21.9279 -21.9279 -20.7015 -20.7015 -6.2997 -6.2997 -3.4376 -3.4376 -2.4512 -2.4512 -2.3286 -2.3286 -2.3004 -2.3004 -1.6429 -1.6429 11.3114 11.3114 12.9130 12.9130 14.4237 14.4237 15.3643 15.3643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2984-0.7409 ( 4096 PWs) bands (ev): -41.8458 -41.8458 -21.9539 -21.9539 -20.7063 -20.7063 -6.3448 -6.3448 -3.3292 -3.3292 -2.5389 -2.5389 -2.2527 -2.2527 -2.1204 -2.1204 -1.6211 -1.6211 10.7424 10.7424 13.4179 13.4179 14.3536 14.3536 15.5410 15.5410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2984-0.5556 ( 4094 PWs) bands (ev): -41.8503 -41.8503 -22.0203 -22.0203 -20.7198 -20.7198 -6.4623 -6.4623 -3.0296 -3.0296 -2.5322 -2.5322 -2.1050 -2.1050 -1.8309 -1.8309 -1.5682 -1.5682 9.7470 9.7470 13.7157 13.7157 14.8067 14.8067 15.5449 15.5449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2984-0.3704 ( 4092 PWs) bands (ev): -41.8560 -41.8560 -22.0996 -22.0996 -20.7381 -20.7381 -6.6058 -6.6058 -2.6350 -2.6350 -2.3634 -2.3634 -1.9638 -1.9638 -1.5811 -1.5811 -1.5074 -1.5074 8.7770 8.7770 13.3395 13.3395 14.9306 14.9306 16.5344 16.5344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2984-0.1852 ( 4081 PWs) bands (ev): -41.8605 -41.8605 -22.1615 -22.1615 -20.7540 -20.7540 -6.7199 -6.7199 -2.3321 -2.3321 -2.0457 -2.0457 -1.8856 -1.8856 -1.4809 -1.4809 -1.4570 -1.4570 8.0661 8.0661 12.8245 12.8245 15.0747 15.0747 16.8986 16.8986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2649-0.1644 ( 4089 PWs) bands (ev): -41.8605 -41.8605 -22.1587 -22.1587 -20.7582 -20.7582 -6.7071 -6.7071 -2.4560 -2.4560 -1.8900 -1.8900 -1.7811 -1.7811 -1.5770 -1.5770 -1.5111 -1.5111 8.0520 8.0520 12.7861 12.7861 15.1255 15.1255 16.7258 16.7258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2649 0.0208 ( 4092 PWs) bands (ev): -41.8622 -41.8622 -22.1686 -22.1686 -20.7837 -20.7837 -6.6928 -6.6928 -2.2700 -2.2700 -1.9102 -1.9102 -1.7664 -1.7664 -1.5509 -1.5509 -1.4755 -1.4755 7.8966 7.8966 12.3974 12.3974 15.4296 15.4296 16.8647 16.8647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2649 0.2060 ( 4088 PWs) bands (ev): -41.8605 -41.8605 -22.1333 -22.1333 -20.7943 -20.7943 -6.5987 -6.5987 -2.3446 -2.3446 -2.0707 -2.0707 -1.9726 -1.9726 -1.6217 -1.6217 -1.3703 -1.3703 8.2562 8.2562 12.4370 12.4370 15.4619 15.4619 16.9240 16.9240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2649 0.3912 ( 4082 PWs) bands (ev): -41.8559 -41.8559 -22.0646 -22.0646 -20.7871 -20.7871 -6.4577 -6.4577 -2.7498 -2.7498 -2.2495 -2.2495 -2.0633 -2.0633 -1.7529 -1.7529 -1.4419 -1.4419 9.0068 9.0068 12.7873 12.7873 15.4719 15.4719 16.4014 16.4014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2649 0.5764 ( 4086 PWs) bands (ev): -41.8503 -41.8503 -21.9872 -21.9872 -20.7654 -20.7654 -6.3247 -6.3247 -3.1458 -3.1458 -2.3653 -2.3653 -2.2086 -2.2086 -1.9558 -1.9558 -1.5721 -1.5721 9.9534 9.9534 13.1926 13.1926 15.0604 15.0604 15.6116 15.6116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2649-1.0905 ( 4098 PWs) bands (ev): -41.8458 -41.8458 -21.9318 -21.9318 -20.7364 -20.7364 -6.2555 -6.2555 -3.3762 -3.3762 -2.4203 -2.4203 -2.3987 -2.3987 -2.1330 -2.1330 -1.6480 -1.6480 10.8934 10.8934 13.2134 13.2134 14.4402 14.4402 15.3143 15.3143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2649-0.9053 ( 4086 PWs) bands (ev): -41.8440 -41.8440 -21.9217 -21.9217 -20.7098 -20.7098 -6.2768 -6.2768 -3.3913 -3.3913 -2.6368 -2.6368 -2.3839 -2.3839 -2.1277 -2.1277 -1.6512 -1.6512 11.3999 11.3999 12.8816 12.8816 14.4673 14.4673 15.1806 15.1806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2649-0.7201 ( 4088 PWs) bands (ev): -41.8458 -41.8458 -21.9610 -21.9610 -20.6964 -20.6964 -6.3754 -6.3754 -3.2139 -3.2139 -2.7500 -2.7500 -2.2580 -2.2580 -2.0026 -2.0026 -1.5998 -1.5998 10.7286 10.7286 13.5191 13.5191 14.4023 14.4023 15.3857 15.3857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2649-0.5349 ( 4089 PWs) bands (ev): -41.8503 -41.8503 -22.0324 -22.0324 -20.7029 -20.7029 -6.5126 -6.5126 -2.9427 -2.9427 -2.6429 -2.6429 -2.0465 -2.0465 -1.8297 -1.8297 -1.5365 -1.5365 9.6716 9.6716 14.2264 14.2264 14.4128 14.4128 15.3753 15.3753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2649-0.3496 ( 4087 PWs) bands (ev): -41.8559 -41.8559 -22.1075 -22.1075 -20.7270 -20.7270 -6.6385 -6.6385 -2.6992 -2.6992 -2.2805 -2.2805 -1.8621 -1.8621 -1.6572 -1.6572 -1.5019 -1.5019 8.6988 8.6988 13.5619 13.5619 14.6474 14.6474 16.5152 16.5152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0990-0.2466 ( 4092 PWs) bands (ev): -41.8622 -41.8622 -22.1686 -22.1686 -20.7837 -20.7837 -6.6928 -6.6928 -2.2700 -2.2700 -1.9102 -1.9102 -1.7664 -1.7664 -1.5509 -1.5509 -1.4755 -1.4755 7.8966 7.8966 12.3974 12.3974 15.4296 15.4296 16.8647 16.8647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0990-0.0614 ( 4075 PWs) bands (ev): -41.8661 -41.8661 -22.2002 -22.2002 -20.8264 -20.8264 -6.7022 -6.7022 -2.0247 -2.0247 -1.6942 -1.6942 -1.6434 -1.6434 -1.5095 -1.5095 -1.4604 -1.4604 7.4338 7.4338 11.7629 11.7629 15.6723 15.6723 17.1589 17.1589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0990 0.1238 ( 4078 PWs) bands (ev): -41.8661 -41.8661 -22.1835 -22.1835 -20.8503 -20.8503 -6.6284 -6.6284 -1.9800 -1.9800 -1.8413 -1.8413 -1.7073 -1.7073 -1.5837 -1.5837 -1.3309 -1.3309 7.5386 7.5386 11.6336 11.6336 15.6787 15.6787 17.3570 17.3570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0990 0.3090 ( 4078 PWs) bands (ev): -41.8622 -41.8622 -22.1236 -22.1236 -20.8474 -20.8474 -6.4967 -6.4967 -2.4004 -2.4004 -1.8962 -1.8962 -1.7826 -1.7826 -1.7705 -1.7705 -1.4023 -1.4023 8.1441 8.1441 11.9877 11.9877 15.6623 15.6623 16.8437 16.8438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0990 0.4942 ( 4084 PWs) bands (ev): -41.8559 -41.8559 -22.0416 -22.0416 -20.8193 -20.8193 -6.3582 -6.3582 -2.9112 -2.9112 -2.0761 -2.0761 -2.0020 -2.0020 -1.8312 -1.8312 -1.5589 -1.5589 9.0270 9.0270 12.5929 12.5929 15.5744 15.5744 15.8960 15.8960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0990-1.1727 ( 4094 PWs) bands (ev): -41.8496 -41.8496 -21.9688 -21.9688 -20.7757 -20.7757 -6.2717 -6.2717 -3.3054 -3.3054 -2.4102 -2.4102 -2.1379 -2.1379 -1.8465 -1.8465 -1.6730 -1.6730 9.9659 9.9659 13.0032 13.0032 14.7987 14.7987 15.7753 15.7753 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0990-0.9875 ( 4092 PWs) bands (ev): -41.8457 -41.8457 -21.9349 -21.9349 -20.7322 -20.7322 -6.2710 -6.2710 -3.4718 -3.4718 -2.6798 -2.6798 -2.2297 -2.2297 -1.8072 -1.8072 -1.7085 -1.7085 10.7481 10.7481 12.7427 12.7427 14.7083 14.7083 15.6885 15.6885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0990-0.8023 ( 4103 PWs) bands (ev): -41.8458 -41.8458 -21.9542 -21.9542 -20.7057 -20.7057 -6.3491 -6.3491 -3.3794 -3.3794 -2.7855 -2.7855 -2.2352 -2.2352 -1.7463 -1.7463 -1.6550 -1.6550 10.7231 10.7231 12.8349 12.8349 14.9242 14.9242 15.7217 15.7218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0990-0.6171 ( 4094 PWs) bands (ev): -41.8497 -41.8497 -22.0178 -22.0178 -20.7079 -20.7079 -6.4752 -6.4752 -3.0625 -3.0625 -2.6789 -2.6789 -2.1404 -2.1404 -1.6668 -1.6668 -1.5681 -1.5681 9.8260 9.8260 13.6153 13.6153 14.8781 14.8781 15.5341 15.5341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0990-0.4318 ( 4092 PWs) bands (ev): -41.8560 -41.8560 -22.0996 -22.0996 -20.7381 -20.7381 -6.6058 -6.6058 -2.6350 -2.6350 -2.3634 -2.3634 -1.9638 -1.9638 -1.5811 -1.5811 -1.5074 -1.5074 8.7770 8.7770 13.3395 13.3395 14.9306 14.9306 16.5344 16.5344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0670-0.3288 ( 4088 PWs) bands (ev): -41.8605 -41.8605 -22.1333 -22.1333 -20.7943 -20.7943 -6.5987 -6.5987 -2.3446 -2.3446 -2.0707 -2.0707 -1.9726 -1.9726 -1.6217 -1.6217 -1.3703 -1.3703 8.2562 8.2562 12.4370 12.4370 15.4619 15.4619 16.9240 16.9240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0670-0.1436 ( 4078 PWs) bands (ev): -41.8661 -41.8661 -22.1835 -22.1835 -20.8503 -20.8503 -6.6284 -6.6284 -1.9800 -1.9800 -1.8413 -1.8413 -1.7073 -1.7073 -1.5837 -1.5837 -1.3309 -1.3309 7.5386 7.5386 11.6336 11.6336 15.6787 15.6787 17.3570 17.3570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0670 0.0416 ( 4071 PWs) bands (ev): -41.8682 -41.8682 -22.1882 -22.1882 -20.8916 -20.8916 -6.5761 -6.5761 -1.9396 -1.9396 -1.7702 -1.7702 -1.7338 -1.7338 -1.3785 -1.3785 -1.3360 -1.3360 7.3404 7.3404 11.2606 11.2606 15.6442 15.6442 17.9712 17.9715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0670 0.2268 ( 4086 PWs) bands (ev): -41.8661 -41.8661 -22.1455 -22.1455 -20.9038 -20.9038 -6.4587 -6.4587 -2.1973 -2.1973 -1.9026 -1.9026 -1.7420 -1.7420 -1.4467 -1.4467 -1.3938 -1.3938 7.7184 7.7184 11.4200 11.4200 15.6021 15.6021 17.4683 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0670 0.4120 ( 4080 PWs) bands (ev): -41.8604 -41.8604 -22.0700 -22.0700 -20.8827 -20.8827 -6.3212 -6.3212 -2.6580 -2.6580 -2.0996 -2.0996 -1.8284 -1.8284 -1.6387 -1.6387 -1.5235 -1.5235 8.4967 8.4967 11.9800 11.9800 15.6427 15.6427 16.3509 16.3509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0670-1.2549 ( 4097 PWs) bands (ev): -41.8535 -41.8535 -21.9896 -21.9896 -20.8358 -20.8358 -6.2225 -6.2225 -3.1181 -3.1181 -2.3930 -2.3930 -1.9745 -1.9745 -1.8053 -1.8053 -1.5891 -1.5891 9.4280 9.4280 12.6108 12.6108 15.2396 15.2396 15.7372 15.7372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0670-1.0697 ( 4107 PWs) bands (ev): -41.8479 -41.8479 -21.9365 -21.9365 -20.7794 -20.7794 -6.2036 -6.2036 -3.4043 -3.4043 -2.7141 -2.7141 -2.1109 -2.1109 -1.8216 -1.8216 -1.6159 -1.6159 10.3268 10.3268 12.7927 12.7927 14.6509 14.6509 15.7877 15.7877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0670-0.8845 ( 4110 PWs) bands (ev): -41.8458 -41.8458 -21.9324 -21.9324 -20.7354 -20.7354 -6.2635 -6.2635 -3.4420 -3.4420 -2.8938 -2.8938 -2.1876 -2.1876 -1.7566 -1.7566 -1.5974 -1.5974 10.8546 10.8546 12.5517 12.5517 14.7935 14.7935 15.8393 15.8393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0670-0.6993 ( 4101 PWs) bands (ev): -41.8479 -41.8479 -21.9785 -21.9785 -20.7219 -20.7219 -6.3746 -6.3746 -3.2299 -3.2299 -2.8371 -2.8371 -2.1828 -2.1828 -1.6741 -1.6741 -1.5360 -1.5360 10.3012 10.3012 13.0644 13.0644 15.1644 15.1644 15.4885 15.4885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0670-0.5141 ( 4093 PWs) bands (ev): -41.8535 -41.8535 -22.0555 -22.0555 -20.7448 -20.7448 -6.5012 -6.5012 -2.8232 -2.8232 -2.5341 -2.5341 -2.1016 -2.1016 -1.6214 -1.6214 -1.4499 -1.4499 9.2668 9.2668 13.2638 13.2638 15.0715 15.0715 16.0720 16.0720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2330-0.4111 ( 4082 PWs) bands (ev): -41.8559 -41.8559 -22.0646 -22.0646 -20.7871 -20.7871 -6.4577 -6.4577 -2.7498 -2.7498 -2.2495 -2.2495 -2.0633 -2.0633 -1.7529 -1.7529 -1.4419 -1.4419 9.0068 9.0068 12.7873 12.7873 15.4719 15.4719 16.4013 16.4014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2330-0.2258 ( 4078 PWs) bands (ev): -41.8622 -41.8622 -22.1236 -22.1236 -20.8474 -20.8474 -6.4967 -6.4967 -2.4004 -2.4004 -1.8962 -1.8962 -1.7826 -1.7826 -1.7705 -1.7705 -1.4023 -1.4023 8.1441 8.1441 11.9877 11.9877 15.6623 15.6623 16.8438 16.8438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2330-0.0406 ( 4086 PWs) bands (ev): -41.8661 -41.8661 -22.1455 -22.1455 -20.9038 -20.9038 -6.4587 -6.4587 -2.1973 -2.1973 -1.9026 -1.9026 -1.7420 -1.7420 -1.4467 -1.4467 -1.3938 -1.3938 7.7184 7.7184 11.4200 11.4200 15.6021 15.6021 17.4683 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2330 0.1446 ( 4078 PWs) bands (ev): -41.8661 -41.8661 -22.1222 -22.1222 -20.9359 -20.9359 -6.3539 -6.3539 -2.2870 -2.2870 -1.8983 -1.8983 -1.8503 -1.8503 -1.5164 -1.5164 -1.2779 -1.2779 7.8489 7.8489 11.3025 11.3025 15.4886 15.4886 17.7000 17.7002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2330 0.3298 ( 4082 PWs) bands (ev): -41.8622 -41.8622 -22.0615 -22.0615 -20.9325 -20.9325 -6.2218 -6.2218 -2.5691 -2.5691 -2.1362 -2.1362 -1.9190 -1.9190 -1.6495 -1.6495 -1.3497 -1.3497 8.4564 8.4564 11.6332 11.6332 15.4455 15.4455 16.9572 16.9572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2330-1.3371 ( 4084 PWs) bands (ev): -41.8559 -41.8559 -21.9858 -21.9858 -20.8945 -20.8945 -6.1191 -6.1191 -2.9405 -2.9405 -2.4149 -2.4149 -2.0780 -2.0780 -1.7555 -1.7555 -1.5021 -1.5021 9.3293 9.3293 12.2176 12.2176 15.4225 15.4225 15.9087 15.9087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2330-1.1519 ( 4091 PWs) bands (ev): -41.8496 -41.8496 -21.9244 -21.9244 -20.8348 -20.8348 -6.0914 -6.0914 -3.2388 -3.2388 -2.7081 -2.7081 -2.2404 -2.2404 -1.8035 -1.8035 -1.6145 -1.6145 10.2732 10.2732 12.7200 12.7200 14.8505 14.8505 15.4866 15.4866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2330-0.9667 ( 4088 PWs) bands (ev): -41.8457 -41.8457 -21.9021 -21.9021 -20.7758 -20.7758 -6.1424 -6.1424 -3.3618 -3.3618 -2.9263 -2.9263 -2.3371 -2.3371 -1.7975 -1.7975 -1.6433 -1.6433 11.1223 11.1223 12.6682 12.6682 14.5401 14.5401 15.3135 15.3135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2330-0.7815 ( 4091 PWs) bands (ev): -41.8458 -41.8458 -21.9275 -21.9275 -20.7416 -20.7416 -6.2432 -6.2432 -3.3024 -3.3024 -2.9351 -2.9351 -2.3402 -2.3402 -1.7763 -1.7763 -1.5909 -1.5909 11.0864 11.0864 12.7894 12.7894 14.7314 14.7314 15.3243 15.3243 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2330-0.5963 ( 4097 PWs) bands (ev): -41.8497 -41.8497 -21.9899 -21.9899 -20.7462 -20.7462 -6.3608 -6.3608 -3.0861 -3.0861 -2.6825 -2.6825 -2.2416 -2.2416 -1.7528 -1.7528 -1.5114 -1.5114 10.0870 10.0870 13.2575 13.2575 15.2099 15.2099 15.3827 15.3827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3990-0.4933 ( 4086 PWs) bands (ev): -41.8503 -41.8503 -21.9872 -21.9872 -20.7654 -20.7654 -6.3247 -6.3247 -3.1458 -3.1458 -2.3653 -2.3653 -2.2086 -2.2086 -1.9558 -1.9558 -1.5721 -1.5721 9.9534 9.9534 13.1926 13.1926 15.0604 15.0604 15.6116 15.6117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3990-0.3080 ( 4084 PWs) bands (ev): -41.8559 -41.8559 -22.0416 -22.0416 -20.8193 -20.8193 -6.3582 -6.3582 -2.9112 -2.9112 -2.0761 -2.0761 -2.0020 -2.0020 -1.8312 -1.8312 -1.5589 -1.5589 9.0270 9.0270 12.5929 12.5929 15.5744 15.5744 15.8960 15.8960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3990-0.1228 ( 4080 PWs) bands (ev): -41.8604 -41.8604 -22.0700 -22.0700 -20.8827 -20.8827 -6.3212 -6.3212 -2.6580 -2.6580 -2.0996 -2.0996 -1.8284 -1.8284 -1.6387 -1.6387 -1.5235 -1.5235 8.4967 8.4967 11.9800 11.9800 15.6427 15.6427 16.3509 16.3509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3990 0.0624 ( 4082 PWs) bands (ev): -41.8622 -41.8622 -22.0615 -22.0615 -20.9325 -20.9325 -6.2218 -6.2218 -2.5691 -2.5691 -2.1362 -2.1362 -1.9190 -1.9190 -1.6495 -1.6495 -1.3497 -1.3497 8.4564 8.4564 11.6332 11.6332 15.4455 15.4455 16.9572 16.9572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3990 0.2476 ( 4084 PWs) bands (ev): -41.8604 -41.8604 -22.0190 -22.0190 -20.9508 -20.9508 -6.0963 -6.0963 -2.7385 -2.7385 -2.1968 -2.1968 -2.0549 -2.0549 -1.7892 -1.7892 -1.2756 -1.2756 8.8669 8.8669 11.6590 11.6590 15.2943 15.2943 16.9256 16.9256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3990-1.4193 ( 4080 PWs) bands (ev): -41.8559 -41.8559 -21.9583 -21.9583 -20.9302 -20.9302 -5.9992 -5.9992 -2.9839 -2.9839 -2.4362 -2.4362 -2.1911 -2.1911 -1.8709 -1.8709 -1.3693 -1.3693 9.5935 9.5935 12.0163 12.0163 15.1721 15.1721 16.2554 16.2554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3990-1.2341 ( 4087 PWs) bands (ev): -41.8503 -41.8503 -21.9031 -21.9031 -20.8773 -20.8773 -5.9759 -5.9759 -3.1593 -3.1593 -2.7030 -2.7030 -2.3963 -2.3963 -1.8641 -1.8641 -1.5655 -1.5655 10.4869 10.4869 12.5478 12.5478 14.8639 14.8639 15.4162 15.4162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3990-1.0489 ( 4091 PWs) bands (ev): -41.8457 -41.8457 -21.8749 -21.8749 -20.8117 -20.8117 -6.0298 -6.0298 -3.2044 -3.2044 -2.9354 -2.9354 -2.5555 -2.5555 -1.8021 -1.8021 -1.7641 -1.7641 11.4427 11.4427 12.9390 12.9390 14.2796 14.2796 14.8240 14.8240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3990-0.8637 ( 4086 PWs) bands (ev): -41.8440 -41.8440 -21.8842 -21.8842 -20.7597 -20.7597 -6.1291 -6.1291 -3.2420 -3.2420 -2.9367 -2.9367 -2.5910 -2.5910 -1.9154 -1.9154 -1.6974 -1.6974 12.0713 12.0713 12.7555 12.7555 14.3319 14.3319 14.4496 14.4496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3990-0.6785 ( 4089 PWs) bands (ev): -41.8458 -41.8458 -21.9272 -21.9272 -20.7422 -20.7422 -6.2381 -6.2381 -3.2647 -3.2647 -2.6878 -2.6878 -2.4656 -2.4656 -1.9724 -1.9724 -1.6151 -1.6151 11.0932 11.0932 13.3720 13.3720 14.3165 14.3165 15.0884 15.0884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.0948 0.2466 ( 4098 PWs) bands (ev): -41.8458 -41.8458 -21.9318 -21.9318 -20.7364 -20.7364 -6.2555 -6.2555 -3.3762 -3.3762 -2.4203 -2.4203 -2.3987 -2.3987 -2.1330 -2.1330 -1.6480 -1.6480 10.8934 10.8934 13.2134 13.2134 14.4402 14.4402 15.3143 15.3143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.0948 0.4318 ( 4094 PWs) bands (ev): -41.8496 -41.8496 -21.9688 -21.9688 -20.7757 -20.7757 -6.2717 -6.2717 -3.3054 -3.3054 -2.4102 -2.4102 -2.1379 -2.1379 -1.8465 -1.8465 -1.6730 -1.6730 9.9659 9.9659 13.0032 13.0032 14.7987 14.7987 15.7753 15.7753 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.0948 0.6171 ( 4097 PWs) bands (ev): -41.8535 -41.8535 -21.9896 -21.9896 -20.8358 -20.8358 -6.2225 -6.2225 -3.1181 -3.1181 -2.3930 -2.3930 -1.9745 -1.9745 -1.8053 -1.8053 -1.5891 -1.5891 9.4280 9.4280 12.6108 12.6108 15.2396 15.2396 15.7372 15.7372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.0948 0.8023 ( 4084 PWs) bands (ev): -41.8559 -41.8559 -21.9858 -21.9858 -20.8945 -20.8945 -6.1191 -6.1191 -2.9405 -2.9405 -2.4149 -2.4149 -2.0780 -2.0780 -1.7555 -1.7555 -1.5021 -1.5021 9.3293 9.3293 12.2176 12.2176 15.4225 15.4225 15.9087 15.9087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.0948 0.9875 ( 4080 PWs) bands (ev): -41.8559 -41.8559 -21.9583 -21.9583 -20.9302 -20.9302 -5.9992 -5.9992 -2.9839 -2.9839 -2.4362 -2.4362 -2.1911 -2.1911 -1.8709 -1.8709 -1.3693 -1.3693 9.5935 9.5935 12.0163 12.0163 15.1721 15.1721 16.2554 16.2554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.0948-0.6795 ( 4096 PWs) bands (ev): -41.8535 -41.8535 -21.9185 -21.9185 -20.9287 -20.9287 -5.9168 -5.9168 -3.1765 -3.1765 -2.5690 -2.5690 -2.2089 -2.2089 -2.0020 -2.0020 -1.3274 -1.3274 10.1040 10.1040 12.0969 12.0969 14.9450 14.9450 15.9906 15.9906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.0948-0.4942 ( 4092 PWs) bands (ev): -41.8496 -41.8496 -21.8822 -21.8822 -20.8893 -20.8893 -5.9117 -5.9117 -3.2979 -3.2979 -2.7434 -2.7434 -2.3666 -2.3666 -1.9896 -1.9896 -1.4415 -1.4415 10.7909 10.7909 12.4585 12.4585 14.5869 14.5869 15.4175 15.4175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.0948-0.3090 ( 4089 PWs) bands (ev): -41.8457 -41.8457 -21.8629 -21.8629 -20.8272 -20.8272 -5.9796 -5.9796 -3.2550 -3.2550 -2.8887 -2.8887 -2.6012 -2.6012 -1.9163 -1.9163 -1.6644 -1.6644 11.6386 11.6386 12.9640 12.9640 14.0514 14.0514 14.7441 14.7441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.0948-0.1238 ( 4088 PWs) bands (ev): -41.8434 -41.8434 -21.8670 -21.8670 -20.7672 -20.7672 -6.0832 -6.0832 -3.0975 -3.0975 -3.0232 -3.0232 -2.6909 -2.6909 -2.0112 -2.0112 -1.7368 -1.7368 12.6309 12.6309 13.1706 13.1706 13.3935 13.3935 14.3427 14.3427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.0948 0.0614 ( 4094 PWs) bands (ev): -41.8434 -41.8434 -21.8931 -21.8931 -20.7328 -20.7328 -6.1849 -6.1849 -3.2912 -3.2912 -2.7103 -2.7103 -2.5547 -2.5547 -2.2074 -2.2074 -1.6691 -1.6691 12.0430 12.0430 13.3597 13.3597 13.6917 13.6917 14.6162 14.6163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.9288 0.1644 ( 4086 PWs) bands (ev): -41.8440 -41.8440 -21.9217 -21.9217 -20.7098 -20.7098 -6.2768 -6.2768 -3.3913 -3.3913 -2.6368 -2.6368 -2.3839 -2.3839 -2.1277 -2.1277 -1.6512 -1.6512 11.3999 11.3999 12.8816 12.8816 14.4673 14.4673 15.1806 15.1806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.9288 0.3496 ( 4092 PWs) bands (ev): -41.8457 -41.8457 -21.9349 -21.9349 -20.7322 -20.7322 -6.2710 -6.2710 -3.4718 -3.4718 -2.6798 -2.6798 -2.2297 -2.2297 -1.8072 -1.8072 -1.7085 -1.7085 10.7481 10.7481 12.7427 12.7427 14.7083 14.7083 15.6885 15.6885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.9288 0.5349 ( 4107 PWs) bands (ev): -41.8479 -41.8479 -21.9365 -21.9365 -20.7794 -20.7794 -6.2036 -6.2036 -3.4043 -3.4043 -2.7141 -2.7141 -2.1109 -2.1109 -1.8216 -1.8216 -1.6159 -1.6159 10.3268 10.3268 12.7927 12.7927 14.6509 14.6509 15.7876 15.7877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.9288 0.7201 ( 4091 PWs) bands (ev): -41.8496 -41.8496 -21.9244 -21.9244 -20.8348 -20.8348 -6.0914 -6.0914 -3.2388 -3.2388 -2.7081 -2.7081 -2.2404 -2.2404 -1.8035 -1.8035 -1.6145 -1.6145 10.2732 10.2732 12.7200 12.7200 14.8505 14.8505 15.4866 15.4866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.9288 0.9053 ( 4087 PWs) bands (ev): -41.8503 -41.8503 -21.9031 -21.9031 -20.8773 -20.8773 -5.9759 -5.9759 -3.1593 -3.1593 -2.7030 -2.7030 -2.3963 -2.3963 -1.8641 -1.8641 -1.5655 -1.5655 10.4869 10.4869 12.5478 12.5478 14.8639 14.8639 15.4162 15.4162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.9288-0.7617 ( 4092 PWs) bands (ev): -41.8496 -41.8496 -21.8822 -21.8822 -20.8893 -20.8893 -5.9117 -5.9117 -3.2979 -3.2979 -2.7434 -2.7434 -2.3666 -2.3666 -1.9896 -1.9896 -1.4415 -1.4415 10.7909 10.7909 12.4585 12.4585 14.5869 14.5869 15.4175 15.4175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.9288-0.5764 ( 4092 PWs) bands (ev): -41.8479 -41.8479 -21.8707 -21.8707 -20.8651 -20.8651 -5.9315 -5.9315 -3.4208 -3.4208 -2.8680 -2.8680 -2.2977 -2.2977 -2.0311 -2.0311 -1.4051 -1.4051 11.1246 11.1246 12.5631 12.5631 14.1843 14.1843 15.3851 15.3851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.9288-0.3912 ( 4080 PWs) bands (ev): -41.8457 -41.8457 -21.8721 -21.8721 -20.8150 -20.8150 -6.0186 -6.0186 -3.3988 -3.3988 -2.9425 -2.9425 -2.4176 -2.4176 -1.9409 -1.9409 -1.5271 -1.5271 11.5985 11.5985 12.6511 12.6511 14.0927 14.0927 15.0442 15.0442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.9288-0.2060 ( 4086 PWs) bands (ev): -41.8440 -41.8440 -21.8842 -21.8842 -20.7597 -20.7597 -6.1291 -6.1291 -3.2420 -3.2420 -2.9367 -2.9367 -2.5910 -2.5910 -1.9154 -1.9154 -1.6974 -1.6974 12.0713 12.0713 12.7555 12.7555 14.3319 14.3319 14.4496 14.4496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.9288-0.0208 ( 4077 PWs) bands (ev): -41.8434 -41.8434 -21.9026 -21.9026 -20.7201 -20.7201 -6.2241 -6.2241 -3.2148 -3.2148 -2.8462 -2.8462 -2.4874 -2.4874 -2.1708 -2.1708 -1.6638 -1.6638 11.9065 11.9065 13.4683 13.4683 13.6091 13.6091 14.8171 14.8171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7628 0.0822 ( 4088 PWs) bands (ev): -41.8458 -41.8458 -21.9610 -21.9610 -20.6964 -20.6964 -6.3754 -6.3754 -3.2139 -3.2139 -2.7500 -2.7500 -2.2580 -2.2580 -2.0026 -2.0026 -1.5998 -1.5998 10.7286 10.7286 13.5191 13.5191 14.4023 14.4023 15.3857 15.3857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7628 0.2674 ( 4103 PWs) bands (ev): -41.8458 -41.8458 -21.9542 -21.9542 -20.7057 -20.7057 -6.3491 -6.3491 -3.3794 -3.3794 -2.7855 -2.7855 -2.2352 -2.2352 -1.7463 -1.7463 -1.6550 -1.6550 10.7231 10.7231 12.8349 12.8349 14.9242 14.9242 15.7217 15.7218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7628 0.4526 ( 4110 PWs) bands (ev): -41.8458 -41.8458 -21.9324 -21.9324 -20.7354 -20.7354 -6.2635 -6.2635 -3.4420 -3.4420 -2.8938 -2.8938 -2.1876 -2.1876 -1.7566 -1.7566 -1.5974 -1.5974 10.8546 10.8546 12.5517 12.5517 14.7935 14.7935 15.8393 15.8393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7628 0.6379 ( 4088 PWs) bands (ev): -41.8457 -41.8457 -21.9021 -21.9021 -20.7758 -20.7758 -6.1424 -6.1424 -3.3618 -3.3618 -2.9263 -2.9263 -2.3371 -2.3371 -1.7975 -1.7975 -1.6433 -1.6433 11.1223 11.1223 12.6682 12.6682 14.5401 14.5401 15.3135 15.3135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7628 0.8231 ( 4091 PWs) bands (ev): -41.8457 -41.8457 -21.8749 -21.8749 -20.8117 -20.8117 -6.0298 -6.0298 -3.2044 -3.2044 -2.9354 -2.9354 -2.5555 -2.5555 -1.8021 -1.8021 -1.7641 -1.7641 11.4427 11.4427 12.9390 12.9390 14.2796 14.2796 14.8240 14.8240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7628-0.8439 ( 4089 PWs) bands (ev): -41.8457 -41.8457 -21.8629 -21.8629 -20.8272 -20.8272 -5.9796 -5.9796 -3.2550 -3.2550 -2.8887 -2.8887 -2.6012 -2.6012 -1.9163 -1.9163 -1.6644 -1.6644 11.6386 11.6386 12.9640 12.9640 14.0514 14.0514 14.7441 14.7441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7628-0.6587 ( 4080 PWs) bands (ev): -41.8457 -41.8457 -21.8721 -21.8721 -20.8150 -20.8150 -6.0186 -6.0186 -3.3988 -3.3988 -2.9425 -2.9425 -2.4176 -2.4176 -1.9409 -1.9409 -1.5271 -1.5271 11.5985 11.5985 12.6511 12.6511 14.0927 14.0927 15.0442 15.0442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7628-0.4734 ( 4100 PWs) bands (ev): -41.8457 -41.8457 -21.8975 -21.8975 -20.7815 -20.7815 -6.1231 -6.1231 -3.4192 -3.4192 -2.9916 -2.9916 -2.2909 -2.2909 -1.8819 -1.8819 -1.4811 -1.4811 11.3759 11.3759 12.4966 12.4966 14.3258 14.3258 15.4429 15.4429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7628-0.2882 ( 4091 PWs) bands (ev): -41.8458 -41.8458 -21.9275 -21.9275 -20.7416 -20.7416 -6.2432 -6.2432 -3.3024 -3.3024 -2.9351 -2.9351 -2.3402 -2.3402 -1.7763 -1.7763 -1.5909 -1.5909 11.0864 11.0864 12.7894 12.7894 14.7314 14.7314 15.3243 15.3243 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7628-0.1030 ( 4089 PWs) bands (ev): -41.8458 -41.8458 -21.9512 -21.9512 -20.7098 -20.7098 -6.3364 -6.3364 -3.1456 -3.1456 -2.8490 -2.8490 -2.3549 -2.3549 -1.9091 -1.9091 -1.6188 -1.6188 10.8547 10.8547 13.4897 13.4897 14.3990 14.3990 15.2955 15.2955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5969-0.0000 ( 4089 PWs) bands (ev): -41.8503 -41.8503 -22.0324 -22.0324 -20.7029 -20.7029 -6.5126 -6.5126 -2.9427 -2.9427 -2.6429 -2.6429 -2.0465 -2.0465 -1.8297 -1.8297 -1.5365 -1.5365 9.6716 9.6716 14.2264 14.2264 14.4128 14.4128 15.3753 15.3754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5969 0.1852 ( 4094 PWs) bands (ev): -41.8497 -41.8497 -22.0178 -22.0178 -20.7079 -20.7079 -6.4752 -6.4752 -3.0625 -3.0625 -2.6789 -2.6789 -2.1404 -2.1404 -1.6668 -1.6668 -1.5681 -1.5681 9.8260 9.8260 13.6153 13.6153 14.8781 14.8781 15.5341 15.5341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5969 0.3704 ( 4101 PWs) bands (ev): -41.8479 -41.8479 -21.9785 -21.9785 -20.7219 -20.7219 -6.3746 -6.3746 -3.2299 -3.2299 -2.8371 -2.8371 -2.1828 -2.1828 -1.6741 -1.6741 -1.5360 -1.5360 10.3012 10.3012 13.0644 13.0644 15.1644 15.1644 15.4885 15.4885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5969 0.5556 ( 4091 PWs) bands (ev): -41.8458 -41.8458 -21.9275 -21.9275 -20.7416 -20.7416 -6.2432 -6.2432 -3.3024 -3.3024 -2.9351 -2.9351 -2.3402 -2.3402 -1.7763 -1.7763 -1.5909 -1.5909 11.0864 11.0864 12.7894 12.7894 14.7314 14.7314 15.3243 15.3243 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5969 0.7409 ( 4086 PWs) bands (ev): -41.8440 -41.8440 -21.8842 -21.8842 -20.7597 -20.7597 -6.1291 -6.1291 -3.2420 -3.2420 -2.9367 -2.9367 -2.5910 -2.5910 -1.9154 -1.9154 -1.6974 -1.6974 12.0713 12.0713 12.7555 12.7555 14.3319 14.3319 14.4496 14.4496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5969-0.9261 ( 4088 PWs) bands (ev): -41.8434 -41.8434 -21.8670 -21.8670 -20.7672 -20.7672 -6.0832 -6.0832 -3.0975 -3.0975 -3.0232 -3.0232 -2.6909 -2.6909 -2.0112 -2.0112 -1.7368 -1.7368 12.6309 12.6309 13.1706 13.1706 13.3935 13.3935 14.3427 14.3427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5969-0.7409 ( 4086 PWs) bands (ev): -41.8440 -41.8440 -21.8842 -21.8842 -20.7597 -20.7597 -6.1291 -6.1291 -3.2420 -3.2420 -2.9367 -2.9367 -2.5910 -2.5910 -1.9154 -1.9154 -1.6974 -1.6974 12.0713 12.0713 12.7555 12.7555 14.3319 14.3319 14.4496 14.4496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5969-0.5556 ( 4091 PWs) bands (ev): -41.8458 -41.8458 -21.9275 -21.9275 -20.7416 -20.7416 -6.2432 -6.2432 -3.3024 -3.3024 -2.9351 -2.9351 -2.3402 -2.3402 -1.7763 -1.7763 -1.5909 -1.5909 11.0864 11.0864 12.7894 12.7894 14.7314 14.7314 15.3243 15.3243 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5969-0.3704 ( 4101 PWs) bands (ev): -41.8479 -41.8479 -21.9785 -21.9785 -20.7219 -20.7219 -6.3746 -6.3746 -3.2299 -3.2299 -2.8371 -2.8371 -2.1828 -2.1828 -1.6741 -1.6741 -1.5360 -1.5360 10.3012 10.3012 13.0644 13.0644 15.1644 15.1644 15.4885 15.4885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5969-0.1852 ( 4094 PWs) bands (ev): -41.8497 -41.8497 -22.0178 -22.0178 -20.7079 -20.7079 -6.4752 -6.4752 -3.0625 -3.0625 -2.6789 -2.6789 -2.1404 -2.1404 -1.6668 -1.6668 -1.5681 -1.5681 9.8260 9.8260 13.6153 13.6153 14.8781 14.8781 15.5341 15.5341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4309-0.0822 ( 4087 PWs) bands (ev): -41.8559 -41.8559 -22.1075 -22.1075 -20.7270 -20.7270 -6.6385 -6.6385 -2.6992 -2.6992 -2.2805 -2.2805 -1.8621 -1.8621 -1.6572 -1.6572 -1.5019 -1.5019 8.6988 8.6988 13.5619 13.5619 14.6474 14.6474 16.5152 16.5152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4309 0.1030 ( 4092 PWs) bands (ev): -41.8560 -41.8560 -22.0996 -22.0996 -20.7381 -20.7381 -6.6058 -6.6058 -2.6350 -2.6350 -2.3634 -2.3634 -1.9638 -1.9638 -1.5811 -1.5811 -1.5074 -1.5074 8.7770 8.7770 13.3395 13.3395 14.9306 14.9306 16.5344 16.5344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4309 0.2882 ( 4093 PWs) bands (ev): -41.8535 -41.8535 -22.0555 -22.0555 -20.7448 -20.7448 -6.5012 -6.5012 -2.8232 -2.8232 -2.5341 -2.5341 -2.1016 -2.1016 -1.6214 -1.6214 -1.4499 -1.4499 9.2668 9.2668 13.2638 13.2638 15.0715 15.0715 16.0720 16.0721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4309 0.4734 ( 4097 PWs) bands (ev): -41.8497 -41.8497 -21.9899 -21.9899 -20.7462 -20.7462 -6.3608 -6.3608 -3.0861 -3.0861 -2.6825 -2.6825 -2.2416 -2.2416 -1.7528 -1.7528 -1.5114 -1.5114 10.0870 10.0870 13.2575 13.2575 15.2099 15.2099 15.3827 15.3827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4309 0.6587 ( 4089 PWs) bands (ev): -41.8458 -41.8458 -21.9272 -21.9272 -20.7422 -20.7422 -6.2381 -6.2381 -3.2647 -3.2647 -2.6878 -2.6878 -2.4656 -2.4656 -1.9724 -1.9724 -1.6151 -1.6151 11.0932 11.0932 13.3720 13.3720 14.3165 14.3165 15.0884 15.0884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4309-1.0083 ( 4094 PWs) bands (ev): -41.8434 -41.8434 -21.8931 -21.8931 -20.7328 -20.7328 -6.1849 -6.1849 -3.2912 -3.2912 -2.7103 -2.7103 -2.5547 -2.5547 -2.2074 -2.2074 -1.6691 -1.6691 12.0430 12.0430 13.3597 13.3597 13.6917 13.6917 14.6162 14.6162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4309-0.8231 ( 4077 PWs) bands (ev): -41.8434 -41.8434 -21.9026 -21.9026 -20.7201 -20.7201 -6.2241 -6.2241 -3.2148 -3.2148 -2.8462 -2.8462 -2.4874 -2.4874 -2.1708 -2.1708 -1.6638 -1.6638 11.9065 11.9065 13.4683 13.4683 13.6091 13.6091 14.8171 14.8171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4309-0.6379 ( 4089 PWs) bands (ev): -41.8458 -41.8458 -21.9512 -21.9512 -20.7098 -20.7098 -6.3364 -6.3364 -3.1456 -3.1456 -2.8490 -2.8490 -2.3549 -2.3549 -1.9091 -1.9091 -1.6188 -1.6188 10.8547 10.8547 13.4897 13.4897 14.3990 14.3990 15.2955 15.2955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4309-0.4526 ( 4094 PWs) bands (ev): -41.8497 -41.8497 -22.0178 -22.0178 -20.7079 -20.7079 -6.4752 -6.4752 -3.0625 -3.0625 -2.6789 -2.6789 -2.1404 -2.1404 -1.6668 -1.6668 -1.5681 -1.5681 9.8260 9.8260 13.6153 13.6153 14.8781 14.8781 15.5341 15.5341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4309-0.2674 ( 4098 PWs) bands (ev): -41.8536 -41.8536 -22.0768 -22.0768 -20.7150 -20.7150 -6.5892 -6.5892 -2.8984 -2.8984 -2.4114 -2.4114 -1.9957 -1.9957 -1.5707 -1.5707 -1.5252 -1.5252 9.0620 9.0620 13.8554 13.8554 14.3438 14.3438 16.3410 16.3410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.3974-0.2466 ( 4088 PWs) bands (ev): -41.8535 -41.8535 -22.0708 -22.0708 -20.7238 -20.7238 -6.5626 -6.5626 -3.0270 -3.0270 -2.2307 -2.2307 -1.8676 -1.8676 -1.7040 -1.7040 -1.6012 -1.6012 9.0255 9.0255 13.6087 13.6087 14.4635 14.4635 16.4024 16.4024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.3974-0.0614 ( 4084 PWs) bands (ev): -41.8559 -41.8559 -22.0865 -22.0865 -20.7569 -20.7569 -6.5489 -6.5489 -2.8223 -2.8223 -2.1208 -2.1208 -1.8502 -1.8502 -1.7463 -1.7463 -1.5831 -1.5831 8.7924 8.7924 13.0971 13.0971 15.1066 15.1066 16.2884 16.2884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.3974 0.1238 ( 4082 PWs) bands (ev): -41.8559 -41.8559 -22.0646 -22.0646 -20.7871 -20.7871 -6.4577 -6.4577 -2.7498 -2.7498 -2.2495 -2.2495 -2.0633 -2.0633 -1.7529 -1.7529 -1.4419 -1.4419 9.0068 9.0068 12.7873 12.7873 15.4719 15.4719 16.4014 16.4014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.3974 0.3090 ( 4091 PWs) bands (ev): -41.8535 -41.8535 -22.0121 -22.0121 -20.8044 -20.8044 -6.3187 -6.3187 -2.9651 -2.9651 -2.4161 -2.4161 -2.1763 -2.1763 -1.8557 -1.8557 -1.3658 -1.3658 9.5879 9.5879 12.7168 12.7168 15.4343 15.4343 15.9858 15.9859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.3974 0.4942 ( 4092 PWs) bands (ev): -41.8496 -41.8496 -21.9477 -21.9477 -20.8031 -20.8031 -6.1844 -6.1844 -3.2428 -3.2428 -2.5159 -2.5159 -2.3096 -2.3096 -1.9971 -1.9971 -1.4399 -1.4399 10.4255 10.4255 12.8694 12.8694 15.0190 15.0190 15.3722 15.3722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.3974-1.1727 ( 4080 PWs) bands (ev): -41.8457 -41.8457 -21.8968 -21.8968 -20.7826 -20.7826 -6.1132 -6.1132 -3.3690 -3.3690 -2.5688 -2.5688 -2.4849 -2.4849 -2.1575 -2.1575 -1.5835 -1.5835 11.3807 11.3807 13.2053 13.2053 14.3566 14.3566 14.6149 14.6149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.3974-0.9875 ( 4095 PWs) bands (ev): -41.8434 -41.8434 -21.8810 -21.8810 -20.7489 -20.7489 -6.1367 -6.1367 -3.2833 -3.2833 -2.8333 -2.8333 -2.4089 -2.4089 -2.3004 -2.3004 -1.6672 -1.6672 12.2562 12.2562 13.1922 13.1922 13.8989 13.8989 14.2314 14.2314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.3974-0.8023 ( 4083 PWs) bands (ev): -41.8434 -41.8434 -21.9062 -21.9062 -20.7152 -20.7152 -6.2391 -6.2391 -3.1008 -3.1008 -3.0115 -3.0115 -2.3833 -2.3833 -2.2161 -2.2161 -1.6523 -1.6523 11.8597 11.8597 13.4314 13.4314 13.6820 13.6820 14.8313 14.8313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.3974-0.6171 ( 4088 PWs) bands (ev): -41.8458 -41.8458 -21.9610 -21.9610 -20.6964 -20.6964 -6.3754 -6.3754 -3.2139 -3.2139 -2.7500 -2.7500 -2.2580 -2.2580 -2.0026 -2.0026 -1.5998 -1.5998 10.7286 10.7286 13.5191 13.5191 14.4023 14.4023 15.3857 15.3857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.3974-0.4318 ( 4096 PWs) bands (ev): -41.8497 -41.8497 -22.0235 -22.0235 -20.7002 -20.7002 -6.4969 -6.4969 -3.1870 -3.1870 -2.4943 -2.4943 -2.0280 -2.0280 -1.7948 -1.7948 -1.5774 -1.5774 9.7100 9.7100 13.7122 13.7122 14.5010 14.5010 15.9806 15.9806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2314-0.3288 ( 4084 PWs) bands (ev): -41.8559 -41.8559 -22.0865 -22.0865 -20.7569 -20.7569 -6.5489 -6.5489 -2.8223 -2.8223 -2.1208 -2.1208 -1.8502 -1.8502 -1.7463 -1.7463 -1.5831 -1.5831 8.7924 8.7924 13.0971 13.0971 15.1066 15.1066 16.2884 16.2884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2314-0.1436 ( 4088 PWs) bands (ev): -41.8605 -41.8605 -22.1256 -22.1256 -20.8056 -20.8056 -6.5633 -6.5633 -2.5710 -2.5710 -1.7828 -1.7828 -1.7381 -1.7381 -1.6991 -1.6991 -1.6262 -1.6262 8.2146 8.2146 12.3889 12.3889 15.5657 15.5657 16.4173 16.4173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2314 0.0416 ( 4078 PWs) bands (ev): -41.8622 -41.8622 -22.1236 -22.1236 -20.8474 -20.8474 -6.4967 -6.4967 -2.4004 -2.4004 -1.8962 -1.8962 -1.7826 -1.7826 -1.7705 -1.7705 -1.4023 -1.4023 8.1441 8.1441 11.9877 11.9877 15.6622 15.6623 16.8437 16.8438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2314 0.2268 ( 4073 PWs) bands (ev): -41.8604 -41.8604 -22.0807 -22.0807 -20.8676 -20.8676 -6.3699 -6.3699 -2.5290 -2.5290 -2.0338 -2.0338 -1.9372 -1.9372 -1.8928 -1.8928 -1.3046 -1.3046 8.5604 8.5604 11.9859 11.9859 15.5618 15.5618 16.9946 16.9946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2314 0.4120 ( 4082 PWs) bands (ev): -41.8559 -41.8559 -22.0117 -22.0117 -20.8595 -20.8595 -6.2311 -6.2311 -2.8923 -2.8923 -2.1708 -2.1708 -2.1341 -2.1341 -1.9764 -1.9764 -1.3850 -1.3850 9.3174 9.3174 12.3183 12.3183 15.4710 15.4710 16.2920 16.2920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2314-1.2549 ( 4090 PWs) bands (ev): -41.8503 -41.8503 -21.9428 -21.9428 -20.8253 -20.8253 -6.1401 -6.1401 -3.2014 -3.2014 -2.3896 -2.3896 -2.3420 -2.3420 -1.9983 -1.9983 -1.5527 -1.5527 10.2324 10.2324 12.7965 12.7965 15.1921 15.1921 15.3018 15.3018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2314-1.0697 ( 4089 PWs) bands (ev): -41.8457 -41.8457 -21.9017 -21.9017 -20.7765 -20.7765 -6.1365 -6.1365 -3.3303 -3.3303 -2.6677 -2.6677 -2.4713 -2.4713 -1.9741 -1.9741 -1.6838 -1.6838 11.1505 11.1505 13.0293 13.0293 14.5283 14.5283 14.9188 14.9188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2314-0.8845 ( 4087 PWs) bands (ev): -41.8440 -41.8440 -21.9053 -21.9053 -20.7317 -20.7317 -6.2138 -6.2138 -3.2700 -3.2700 -2.8782 -2.8782 -2.4867 -2.4867 -1.9479 -1.9479 -1.6904 -1.6904 11.6596 11.6596 12.8145 12.8145 14.4951 14.4951 14.8255 14.8255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2314-0.6993 ( 4089 PWs) bands (ev): -41.8458 -41.8458 -21.9512 -21.9512 -20.7098 -20.7098 -6.3364 -6.3364 -3.1456 -3.1456 -2.8490 -2.8490 -2.3549 -2.3549 -1.9091 -1.9091 -1.6188 -1.6188 10.8547 10.8547 13.4897 13.4897 14.3990 14.3990 15.2955 15.2955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2314-0.5141 ( 4094 PWs) bands (ev): -41.8503 -41.8503 -22.0203 -22.0203 -20.7198 -20.7198 -6.4623 -6.4623 -3.0296 -3.0296 -2.5322 -2.5322 -2.1050 -2.1050 -1.8309 -1.8309 -1.5682 -1.5682 9.7470 9.7470 13.7157 13.7157 14.8067 14.8067 15.5449 15.5449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0654-0.4111 ( 4082 PWs) bands (ev): -41.8559 -41.8559 -22.0646 -22.0646 -20.7871 -20.7871 -6.4577 -6.4577 -2.7498 -2.7498 -2.2495 -2.2495 -2.0633 -2.0633 -1.7529 -1.7529 -1.4419 -1.4419 9.0068 9.0068 12.7873 12.7873 15.4719 15.4719 16.4014 16.4014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0654-0.2258 ( 4078 PWs) bands (ev): -41.8622 -41.8622 -22.1236 -22.1236 -20.8474 -20.8474 -6.4967 -6.4967 -2.4004 -2.4004 -1.8962 -1.8962 -1.7826 -1.7826 -1.7705 -1.7705 -1.4023 -1.4023 8.1441 8.1441 11.9877 11.9877 15.6623 15.6623 16.8437 16.8438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0654-0.0406 ( 4086 PWs) bands (ev): -41.8661 -41.8661 -22.1455 -22.1455 -20.9038 -20.9038 -6.4587 -6.4587 -2.1973 -2.1973 -1.9026 -1.9026 -1.7420 -1.7420 -1.4467 -1.4467 -1.3938 -1.3938 7.7184 7.7184 11.4200 11.4200 15.6021 15.6021 17.4684 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0654 0.1446 ( 4078 PWs) bands (ev): -41.8661 -41.8661 -22.1222 -22.1222 -20.9359 -20.9359 -6.3539 -6.3539 -2.2870 -2.2870 -1.8983 -1.8983 -1.8503 -1.8503 -1.5164 -1.5164 -1.2779 -1.2779 7.8489 7.8489 11.3025 11.3025 15.4886 15.4887 17.7000 17.7000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0654 0.3298 ( 4082 PWs) bands (ev): -41.8622 -41.8622 -22.0615 -22.0615 -20.9325 -20.9325 -6.2218 -6.2218 -2.5691 -2.5691 -2.1362 -2.1362 -1.9190 -1.9190 -1.6495 -1.6495 -1.3497 -1.3497 8.4564 8.4564 11.6332 11.6332 15.4455 15.4455 16.9572 16.9572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0654-1.3371 ( 4084 PWs) bands (ev): -41.8559 -41.8559 -21.9858 -21.9858 -20.8945 -20.8945 -6.1191 -6.1191 -2.9405 -2.9405 -2.4149 -2.4149 -2.0780 -2.0780 -1.7555 -1.7555 -1.5021 -1.5021 9.3293 9.3293 12.2176 12.2176 15.4225 15.4225 15.9087 15.9087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0654-1.1519 ( 4091 PWs) bands (ev): -41.8496 -41.8496 -21.9244 -21.9244 -20.8348 -20.8348 -6.0914 -6.0914 -3.2388 -3.2388 -2.7081 -2.7081 -2.2404 -2.2404 -1.8035 -1.8035 -1.6145 -1.6145 10.2732 10.2732 12.7200 12.7200 14.8505 14.8505 15.4866 15.4866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0654-0.9667 ( 4088 PWs) bands (ev): -41.8457 -41.8457 -21.9021 -21.9021 -20.7758 -20.7758 -6.1424 -6.1424 -3.3618 -3.3618 -2.9263 -2.9263 -2.3371 -2.3371 -1.7975 -1.7975 -1.6433 -1.6433 11.1223 11.1223 12.6682 12.6682 14.5401 14.5401 15.3135 15.3135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0654-0.7815 ( 4091 PWs) bands (ev): -41.8458 -41.8458 -21.9275 -21.9275 -20.7416 -20.7416 -6.2432 -6.2432 -3.3024 -3.3024 -2.9351 -2.9351 -2.3402 -2.3402 -1.7763 -1.7763 -1.5909 -1.5909 11.0864 11.0864 12.7894 12.7894 14.7314 14.7314 15.3243 15.3243 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0654-0.5963 ( 4097 PWs) bands (ev): -41.8497 -41.8497 -21.9899 -21.9899 -20.7462 -20.7462 -6.3608 -6.3608 -3.0861 -3.0861 -2.6825 -2.6825 -2.2416 -2.2416 -1.7528 -1.7528 -1.5114 -1.5114 10.0870 10.0870 13.2575 13.2575 15.2099 15.2099 15.3827 15.3827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1005-0.4933 ( 4091 PWs) bands (ev): -41.8535 -41.8535 -22.0121 -22.0121 -20.8044 -20.8044 -6.3187 -6.3187 -2.9651 -2.9651 -2.4161 -2.4161 -2.1763 -2.1763 -1.8557 -1.8557 -1.3658 -1.3658 9.5879 9.5879 12.7168 12.7168 15.4343 15.4343 15.9858 15.9858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1005-0.3080 ( 4073 PWs) bands (ev): -41.8604 -41.8604 -22.0807 -22.0807 -20.8676 -20.8676 -6.3699 -6.3699 -2.5290 -2.5290 -2.0338 -2.0338 -1.9372 -1.9372 -1.8928 -1.8928 -1.3046 -1.3046 8.5604 8.5604 11.9859 11.9859 15.5617 15.5618 16.9946 16.9946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1005-0.1228 ( 4078 PWs) bands (ev): -41.8661 -41.8661 -22.1222 -22.1222 -20.9359 -20.9359 -6.3539 -6.3539 -2.2870 -2.2870 -1.8983 -1.8983 -1.8503 -1.8503 -1.5164 -1.5164 -1.2779 -1.2779 7.8489 7.8489 11.3025 11.3025 15.4886 15.4887 17.7001 17.7002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1005 0.0624 ( 4041 PWs) bands (ev): -41.8681 -41.8681 -22.1214 -22.1214 -20.9840 -20.9840 -6.2718 -6.2718 -2.3689 -2.3689 -1.8234 -1.8234 -1.7839 -1.7839 -1.3248 -1.3248 -1.2819 -1.2819 7.6531 7.6531 10.9921 10.9921 15.3443 15.3443 18.2942 18.2950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1005 0.2476 ( 4079 PWs) bands (ev): -41.8660 -41.8660 -22.0785 -22.0785 -20.9949 -20.9949 -6.1539 -6.1539 -2.5365 -2.5365 -2.0255 -2.0255 -1.8143 -1.8143 -1.3798 -1.3798 -1.3382 -1.3382 8.0243 8.0243 11.1595 11.1595 15.2757 15.2757 17.6220 17.6220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1005-1.4193 ( 4084 PWs) bands (ev): -41.8604 -41.8604 -22.0090 -22.0090 -20.9643 -20.9643 -6.0508 -6.0508 -2.7446 -2.7446 -2.4179 -2.4179 -1.9270 -1.9270 -1.5929 -1.5929 -1.4192 -1.4192 8.8011 8.8011 11.6886 11.6886 15.2922 15.2922 16.5415 16.5415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1005-1.2341 ( 4094 PWs) bands (ev): -41.8535 -41.8535 -21.9391 -21.9391 -20.9024 -20.9024 -6.0095 -6.0095 -3.0399 -3.0399 -2.7482 -2.7482 -2.0847 -2.0847 -1.8131 -1.8131 -1.4689 -1.4689 9.7535 9.7535 12.3103 12.3103 15.1194 15.1194 15.7227 15.7227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1005-1.0489 ( 4099 PWs) bands (ev): -41.8479 -41.8479 -21.8963 -21.8963 -20.8322 -20.8322 -6.0417 -6.0417 -3.3113 -3.3113 -2.9558 -2.9558 -2.2216 -2.2216 -1.8966 -1.8966 -1.4929 -1.4929 10.7213 10.7213 12.6548 12.6548 14.4698 14.4698 15.5424 15.5424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1005-0.8637 ( 4100 PWs) bands (ev): -41.8457 -41.8457 -21.8975 -21.8975 -20.7815 -20.7815 -6.1231 -6.1231 -3.4192 -3.4192 -2.9916 -2.9916 -2.2909 -2.2909 -1.8819 -1.8819 -1.4811 -1.4811 11.3759 11.3759 12.4966 12.4966 14.3258 14.3258 15.4429 15.4429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1005-0.6785 ( 4086 PWs) bands (ev): -41.8479 -41.8479 -21.9420 -21.9420 -20.7710 -20.7710 -6.2249 -6.2249 -3.3020 -3.3020 -2.8015 -2.8015 -2.2731 -2.2731 -1.8515 -1.8515 -1.4336 -1.4336 10.6994 10.6994 12.8990 12.8990 14.7033 14.7033 15.4411 15.4411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2665-0.5755 ( 4092 PWs) bands (ev): -41.8496 -41.8496 -21.9477 -21.9477 -20.8031 -20.8031 -6.1844 -6.1844 -3.2428 -3.2428 -2.5159 -2.5159 -2.3096 -2.3096 -1.9971 -1.9971 -1.4399 -1.4399 10.4255 10.4255 12.8694 12.8694 15.0190 15.0190 15.3722 15.3722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2665-0.3903 ( 4082 PWs) bands (ev): -41.8559 -41.8559 -22.0117 -22.0117 -20.8595 -20.8595 -6.2311 -6.2311 -2.8923 -2.8923 -2.1708 -2.1708 -2.1341 -2.1341 -1.9764 -1.9764 -1.3850 -1.3850 9.3174 9.3174 12.3183 12.3183 15.4710 15.4710 16.2920 16.2920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2665-0.2050 ( 4082 PWs) bands (ev): -41.8622 -41.8622 -22.0615 -22.0615 -20.9325 -20.9325 -6.2218 -6.2218 -2.5691 -2.5691 -2.1362 -2.1362 -1.9190 -1.9190 -1.6495 -1.6495 -1.3497 -1.3497 8.4564 8.4564 11.6332 11.6332 15.4455 15.4455 16.9572 16.9572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2665-0.0198 ( 4079 PWs) bands (ev): -41.8660 -41.8660 -22.0785 -22.0785 -20.9949 -20.9949 -6.1539 -6.1539 -2.5365 -2.5365 -2.0255 -2.0255 -1.8142 -1.8142 -1.3798 -1.3798 -1.3382 -1.3382 8.0243 8.0243 11.1595 11.1595 15.2757 15.2757 17.6220 17.6221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2665 0.1654 ( 4078 PWs) bands (ev): -41.8660 -41.8660 -22.0565 -22.0565 -21.0239 -21.0239 -6.0517 -6.0517 -2.6636 -2.6636 -1.9724 -1.9724 -1.9060 -1.9060 -1.4343 -1.4343 -1.2525 -1.2525 8.1301 8.1301 11.0896 11.0896 15.1530 15.1530 17.7242 17.7246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2665-1.5016 ( 4080 PWs) bands (ev): -41.8621 -41.8621 -22.0038 -22.0038 -21.0086 -21.0086 -5.9597 -5.9597 -2.7927 -2.7927 -2.3021 -2.3021 -1.9826 -1.9826 -1.5553 -1.5553 -1.3266 -1.3266 8.7148 8.7148 11.4225 11.4225 15.1281 15.1281 16.9962 16.9962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2665-1.3163 ( 4081 PWs) bands (ev): -41.8559 -41.8559 -21.9403 -21.9403 -20.9538 -20.9538 -5.9211 -5.9211 -2.9021 -2.9021 -2.7303 -2.7303 -2.1492 -2.1492 -1.7124 -1.7124 -1.4473 -1.4473 9.5941 9.5941 11.9882 11.9882 15.0882 15.0882 16.0893 16.0893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2665-1.1311 ( 4099 PWs) bands (ev): -41.8496 -41.8496 -21.8899 -21.8899 -20.8796 -20.8796 -5.9480 -5.9480 -3.1558 -3.1558 -2.9375 -2.9375 -2.3190 -2.3190 -1.8601 -1.8601 -1.5161 -1.5161 10.5958 10.5958 12.5338 12.5338 14.6651 14.6651 15.4483 15.4483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2665-0.9459 ( 4080 PWs) bands (ev): -41.8457 -41.8457 -21.8721 -21.8721 -20.8150 -20.8150 -6.0186 -6.0186 -3.3988 -3.3988 -2.9425 -2.9425 -2.4176 -2.4176 -1.9409 -1.9409 -1.5271 -1.5271 11.5985 11.5985 12.6511 12.6511 14.0927 14.0927 15.0442 15.0442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2665-0.7607 ( 4080 PWs) bands (ev): -41.8457 -41.8457 -21.8942 -21.8942 -20.7858 -20.7858 -6.1048 -6.1048 -3.4353 -3.4353 -2.8066 -2.8066 -2.4152 -2.4152 -1.9741 -1.9741 -1.4941 -1.4941 11.5566 11.5566 12.7686 12.7686 14.1788 14.1788 14.9969 14.9969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.2273 0.1644 ( 4080 PWs) bands (ev): -41.8457 -41.8457 -21.8968 -21.8968 -20.7826 -20.7826 -6.1132 -6.1132 -3.3690 -3.3690 -2.5688 -2.5688 -2.4849 -2.4849 -2.1575 -2.1575 -1.5835 -1.5835 11.3807 11.3807 13.2053 13.2053 14.3566 14.3566 14.6149 14.6149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.2273 0.3496 ( 4090 PWs) bands (ev): -41.8503 -41.8503 -21.9428 -21.9428 -20.8253 -20.8253 -6.1401 -6.1401 -3.2014 -3.2014 -2.3896 -2.3896 -2.3420 -2.3420 -1.9983 -1.9983 -1.5527 -1.5527 10.2324 10.2324 12.7965 12.7965 15.1921 15.1921 15.3018 15.3018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.2273 0.5349 ( 4084 PWs) bands (ev): -41.8559 -41.8559 -21.9858 -21.9858 -20.8945 -20.8945 -6.1191 -6.1191 -2.9405 -2.9405 -2.4149 -2.4149 -2.0780 -2.0780 -1.7555 -1.7555 -1.5021 -1.5021 9.3293 9.3293 12.2176 12.2176 15.4225 15.4225 15.9087 15.9087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.2273 0.7201 ( 4084 PWs) bands (ev): -41.8604 -41.8604 -22.0090 -22.0090 -20.9643 -20.9643 -6.0508 -6.0508 -2.7446 -2.7446 -2.4179 -2.4179 -1.9270 -1.9270 -1.5929 -1.5929 -1.4192 -1.4192 8.8011 8.8011 11.6886 11.6886 15.2922 15.2922 16.5415 16.5415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.2273 0.9053 ( 4080 PWs) bands (ev): -41.8621 -41.8621 -22.0038 -22.0038 -21.0086 -21.0086 -5.9597 -5.9597 -2.7927 -2.7927 -2.3021 -2.3021 -1.9826 -1.9826 -1.5553 -1.5553 -1.3266 -1.3266 8.7148 8.7148 11.4225 11.4225 15.1281 15.1281 16.9962 16.9962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.2273-0.7617 ( 4081 PWs) bands (ev): -41.8604 -41.8604 -21.9732 -21.9732 -21.0105 -21.0105 -5.8876 -5.8876 -2.8976 -2.8976 -2.4080 -2.4080 -2.0463 -2.0463 -1.6748 -1.6748 -1.2868 -1.2868 9.0449 9.0449 11.5128 11.5128 15.0500 15.0500 16.8082 16.8082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.2273-0.5764 ( 4072 PWs) bands (ev): -41.8558 -41.8558 -21.9288 -21.9288 -20.9685 -20.9685 -5.8695 -5.8695 -2.9660 -2.9660 -2.6993 -2.6993 -2.1895 -2.1895 -1.7581 -1.7581 -1.3950 -1.3950 9.7044 9.7044 11.9110 11.9110 14.9950 14.9950 16.1974 16.1974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.2273-0.3912 ( 4088 PWs) bands (ev): -41.8503 -41.8503 -21.8869 -21.8869 -20.8982 -20.8982 -5.9088 -5.9088 -3.0312 -3.0312 -2.9429 -2.9429 -2.4174 -2.4174 -1.7886 -1.7886 -1.5899 -1.5899 10.5940 10.5940 12.4614 12.4614 14.7184 14.7184 15.4759 15.4759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.2273-0.2060 ( 4089 PWs) bands (ev): -41.8457 -41.8457 -21.8629 -21.8629 -20.8272 -20.8272 -5.9796 -5.9796 -3.2550 -3.2550 -2.8887 -2.8887 -2.6012 -2.6012 -1.9163 -1.9163 -1.6644 -1.6644 11.6386 11.6386 12.9640 12.9640 14.0514 14.0514 14.7441 14.7441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.2273-0.0208 ( 4093 PWs) bands (ev): -41.8440 -41.8440 -21.8663 -21.8663 -20.7831 -20.7831 -6.0538 -6.0538 -3.3864 -3.3864 -2.7203 -2.7203 -2.6595 -2.6595 -2.0873 -2.0873 -1.6249 -1.6249 12.5715 12.5715 12.7544 12.7544 13.9024 13.9024 14.1583 14.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.0613 0.0822 ( 4095 PWs) bands (ev): -41.8434 -41.8434 -21.8810 -21.8810 -20.7489 -20.7489 -6.1367 -6.1367 -3.2833 -3.2833 -2.8333 -2.8333 -2.4089 -2.4089 -2.3004 -2.3004 -1.6672 -1.6672 12.2562 12.2562 13.1922 13.1922 13.8989 13.8989 14.2314 14.2314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.0613 0.2674 ( 4089 PWs) bands (ev): -41.8457 -41.8457 -21.9017 -21.9017 -20.7765 -20.7765 -6.1365 -6.1365 -3.3303 -3.3303 -2.6677 -2.6677 -2.4713 -2.4713 -1.9741 -1.9741 -1.6838 -1.6838 11.1505 11.1505 13.0293 13.0293 14.5283 14.5283 14.9188 14.9188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.0613 0.4526 ( 4091 PWs) bands (ev): -41.8496 -41.8496 -21.9244 -21.9244 -20.8348 -20.8348 -6.0914 -6.0914 -3.2388 -3.2388 -2.7081 -2.7081 -2.2404 -2.2404 -1.8035 -1.8035 -1.6145 -1.6145 10.2732 10.2732 12.7200 12.7200 14.8505 14.8505 15.4866 15.4866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.0613 0.6379 ( 4094 PWs) bands (ev): -41.8535 -41.8535 -21.9391 -21.9391 -20.9024 -20.9024 -6.0095 -6.0095 -3.0399 -3.0399 -2.7482 -2.7482 -2.0847 -2.0847 -1.8131 -1.8131 -1.4689 -1.4689 9.7535 9.7535 12.3103 12.3103 15.1194 15.1194 15.7227 15.7227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.0613 0.8231 ( 4081 PWs) bands (ev): -41.8559 -41.8559 -21.9403 -21.9403 -20.9538 -20.9538 -5.9211 -5.9211 -2.9021 -2.9021 -2.7303 -2.7303 -2.1492 -2.1492 -1.7124 -1.7124 -1.4473 -1.4473 9.5941 9.5941 11.9882 11.9882 15.0882 15.0882 16.0893 16.0893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.0613-0.8439 ( 4072 PWs) bands (ev): -41.8558 -41.8558 -21.9288 -21.9288 -20.9685 -20.9685 -5.8695 -5.8695 -2.9660 -2.9660 -2.6993 -2.6993 -2.1895 -2.1895 -1.7581 -1.7581 -1.3950 -1.3950 9.7044 9.7044 11.9110 11.9110 14.9950 14.9950 16.1974 16.1974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.0613-0.6587 ( 4097 PWs) bands (ev): -41.8535 -41.8535 -21.9099 -21.9099 -20.9399 -20.9399 -5.8824 -5.8824 -3.0599 -3.0599 -2.8371 -2.8371 -2.1651 -2.1651 -1.8785 -1.8785 -1.3780 -1.3780 10.0262 10.0262 12.1244 12.1244 14.9114 14.9114 15.8839 15.8839 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.0613-0.4734 ( 4099 PWs) bands (ev): -41.8496 -41.8496 -21.8899 -21.8899 -20.8796 -20.8796 -5.9480 -5.9480 -3.1558 -3.1558 -2.9375 -2.9375 -2.3190 -2.3190 -1.8601 -1.8601 -1.5161 -1.5161 10.5958 10.5958 12.5338 12.5338 14.6651 14.6651 15.4483 15.4483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.0613-0.2882 ( 4091 PWs) bands (ev): -41.8457 -41.8457 -21.8749 -21.8749 -20.8117 -20.8117 -6.0298 -6.0298 -3.2044 -3.2044 -2.9354 -2.9354 -2.5555 -2.5555 -1.8021 -1.8021 -1.7641 -1.7641 11.4427 11.4427 12.9390 12.9390 14.2796 14.2796 14.8240 14.8240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.0613-0.1030 ( 4096 PWs) bands (ev): -41.8434 -41.8434 -21.8709 -21.8709 -20.7621 -20.7621 -6.0979 -6.0979 -3.1963 -3.1963 -2.9453 -2.9453 -2.5877 -2.5877 -2.1133 -2.1133 -1.6987 -1.6987 12.5022 12.5022 13.1136 13.1136 13.6767 13.6767 14.2393 14.2393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.8953 0.0000 ( 4083 PWs) bands (ev): -41.8434 -41.8434 -21.9062 -21.9062 -20.7152 -20.7152 -6.2391 -6.2391 -3.1008 -3.1008 -3.0115 -3.0115 -2.3833 -2.3833 -2.2161 -2.2161 -1.6523 -1.6523 11.8597 11.8597 13.4314 13.4314 13.6820 13.6820 14.8313 14.8313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.8953 0.1852 ( 4087 PWs) bands (ev): -41.8440 -41.8440 -21.9053 -21.9053 -20.7317 -20.7317 -6.2138 -6.2138 -3.2700 -3.2700 -2.8782 -2.8782 -2.4867 -2.4867 -1.9479 -1.9479 -1.6904 -1.6904 11.6596 11.6596 12.8145 12.8145 14.4951 14.4951 14.8255 14.8255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.8953 0.3704 ( 4088 PWs) bands (ev): -41.8457 -41.8457 -21.9021 -21.9021 -20.7758 -20.7758 -6.1424 -6.1424 -3.3618 -3.3618 -2.9263 -2.9263 -2.3371 -2.3371 -1.7975 -1.7975 -1.6433 -1.6433 11.1223 11.1223 12.6682 12.6682 14.5401 14.5401 15.3135 15.3135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.8953 0.5556 ( 4099 PWs) bands (ev): -41.8479 -41.8479 -21.8963 -21.8963 -20.8322 -20.8322 -6.0417 -6.0417 -3.3113 -3.3113 -2.9558 -2.9558 -2.2216 -2.2216 -1.8966 -1.8966 -1.4929 -1.4929 10.7213 10.7213 12.6548 12.6548 14.4698 14.4698 15.5424 15.5424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.8953 0.7409 ( 4099 PWs) bands (ev): -41.8496 -41.8496 -21.8899 -21.8899 -20.8796 -20.8796 -5.9480 -5.9480 -3.1558 -3.1558 -2.9375 -2.9375 -2.3190 -2.3190 -1.8601 -1.8601 -1.5161 -1.5161 10.5958 10.5958 12.5338 12.5338 14.6651 14.6651 15.4483 15.4483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.8953-0.9261 ( 4088 PWs) bands (ev): -41.8503 -41.8503 -21.8869 -21.8869 -20.8982 -20.8982 -5.9088 -5.9088 -3.0312 -3.0312 -2.9429 -2.9429 -2.4174 -2.4174 -1.7886 -1.7886 -1.5899 -1.5899 10.5940 10.5940 12.4614 12.4614 14.7184 14.7184 15.4759 15.4759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.8953-0.7409 ( 4099 PWs) bands (ev): -41.8496 -41.8496 -21.8899 -21.8899 -20.8796 -20.8796 -5.9480 -5.9480 -3.1558 -3.1558 -2.9375 -2.9375 -2.3190 -2.3190 -1.8601 -1.8601 -1.5161 -1.5161 10.5958 10.5958 12.5338 12.5338 14.6651 14.6651 15.4483 15.4483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.8953-0.5556 ( 4099 PWs) bands (ev): -41.8479 -41.8479 -21.8963 -21.8963 -20.8322 -20.8322 -6.0417 -6.0417 -3.3113 -3.3113 -2.9558 -2.9558 -2.2216 -2.2216 -1.8966 -1.8966 -1.4929 -1.4929 10.7213 10.7213 12.6548 12.6548 14.4698 14.4698 15.5424 15.5424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.8953-0.3704 ( 4088 PWs) bands (ev): -41.8457 -41.8457 -21.9021 -21.9021 -20.7758 -20.7758 -6.1424 -6.1424 -3.3618 -3.3618 -2.9263 -2.9263 -2.3371 -2.3371 -1.7975 -1.7975 -1.6433 -1.6433 11.1223 11.1223 12.6682 12.6682 14.5401 14.5401 15.3135 15.3135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.8953-0.1852 ( 4087 PWs) bands (ev): -41.8440 -41.8440 -21.9053 -21.9053 -20.7317 -20.7317 -6.2138 -6.2138 -3.2700 -3.2700 -2.8782 -2.8782 -2.4867 -2.4867 -1.9479 -1.9479 -1.6904 -1.6904 11.6596 11.6596 12.8145 12.8145 14.4951 14.4951 14.8255 14.8255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.7293-0.0822 ( 4088 PWs) bands (ev): -41.8458 -41.8458 -21.9610 -21.9610 -20.6964 -20.6964 -6.3754 -6.3754 -3.2139 -3.2139 -2.7500 -2.7500 -2.2580 -2.2580 -2.0026 -2.0026 -1.5998 -1.5998 10.7286 10.7286 13.5191 13.5191 14.4023 14.4023 15.3857 15.3857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.7293 0.1030 ( 4089 PWs) bands (ev): -41.8458 -41.8458 -21.9512 -21.9512 -20.7098 -20.7098 -6.3364 -6.3364 -3.1456 -3.1456 -2.8490 -2.8490 -2.3549 -2.3549 -1.9091 -1.9091 -1.6188 -1.6188 10.8547 10.8547 13.4897 13.4897 14.3990 14.3990 15.2955 15.2955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.7293 0.2882 ( 4091 PWs) bands (ev): -41.8458 -41.8458 -21.9275 -21.9275 -20.7416 -20.7416 -6.2432 -6.2432 -3.3024 -3.3024 -2.9351 -2.9351 -2.3402 -2.3402 -1.7763 -1.7763 -1.5909 -1.5909 11.0864 11.0864 12.7894 12.7894 14.7314 14.7314 15.3243 15.3243 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.7293 0.4734 ( 4100 PWs) bands (ev): -41.8457 -41.8457 -21.8975 -21.8975 -20.7815 -20.7815 -6.1231 -6.1231 -3.4192 -3.4192 -2.9916 -2.9916 -2.2909 -2.2909 -1.8819 -1.8819 -1.4811 -1.4811 11.3759 11.3759 12.4966 12.4966 14.3258 14.3258 15.4429 15.4429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.7293 0.6587 ( 4080 PWs) bands (ev): -41.8457 -41.8457 -21.8721 -21.8721 -20.8150 -20.8150 -6.0186 -6.0186 -3.3988 -3.3988 -2.9425 -2.9425 -2.4176 -2.4176 -1.9409 -1.9409 -1.5271 -1.5271 11.5985 11.5985 12.6511 12.6511 14.0927 14.0927 15.0442 15.0442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.7293-1.0083 ( 4089 PWs) bands (ev): -41.8457 -41.8457 -21.8629 -21.8629 -20.8272 -20.8272 -5.9796 -5.9796 -3.2550 -3.2550 -2.8887 -2.8887 -2.6012 -2.6012 -1.9163 -1.9163 -1.6644 -1.6644 11.6386 11.6386 12.9640 12.9640 14.0514 14.0514 14.7441 14.7441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.7293-0.8231 ( 4091 PWs) bands (ev): -41.8457 -41.8457 -21.8749 -21.8749 -20.8117 -20.8117 -6.0298 -6.0298 -3.2044 -3.2044 -2.9354 -2.9354 -2.5555 -2.5555 -1.8021 -1.8021 -1.7641 -1.7641 11.4427 11.4427 12.9390 12.9390 14.2796 14.2796 14.8240 14.8240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.7293-0.6379 ( 4088 PWs) bands (ev): -41.8457 -41.8457 -21.9021 -21.9021 -20.7758 -20.7758 -6.1424 -6.1424 -3.3618 -3.3618 -2.9263 -2.9263 -2.3371 -2.3371 -1.7975 -1.7975 -1.6433 -1.6433 11.1223 11.1223 12.6682 12.6682 14.5401 14.5401 15.3135 15.3135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.7293-0.4526 ( 4110 PWs) bands (ev): -41.8458 -41.8458 -21.9324 -21.9324 -20.7354 -20.7354 -6.2635 -6.2635 -3.4420 -3.4420 -2.8938 -2.8938 -2.1876 -2.1876 -1.7566 -1.7566 -1.5974 -1.5974 10.8546 10.8546 12.5517 12.5517 14.7935 14.7935 15.8393 15.8393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.7293-0.2674 ( 4103 PWs) bands (ev): -41.8458 -41.8458 -21.9542 -21.9542 -20.7057 -20.7057 -6.3491 -6.3491 -3.3794 -3.3794 -2.7855 -2.7855 -2.2352 -2.2352 -1.7463 -1.7463 -1.6550 -1.6550 10.7231 10.7231 12.8349 12.8349 14.9242 14.9242 15.7218 15.7218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.5634-0.1644 ( 4096 PWs) bands (ev): -41.8497 -41.8497 -22.0235 -22.0235 -20.7002 -20.7002 -6.4969 -6.4969 -3.1870 -3.1870 -2.4943 -2.4943 -2.0280 -2.0280 -1.7948 -1.7948 -1.5774 -1.5774 9.7100 9.7100 13.7122 13.7122 14.5010 14.5010 15.9806 15.9806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.5634 0.0208 ( 4094 PWs) bands (ev): -41.8503 -41.8503 -22.0203 -22.0203 -20.7198 -20.7198 -6.4623 -6.4623 -3.0296 -3.0296 -2.5322 -2.5322 -2.1050 -2.1050 -1.8309 -1.8309 -1.5682 -1.5682 9.7470 9.7470 13.7157 13.7157 14.8067 14.8067 15.5449 15.5449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.5634 0.2060 ( 4097 PWs) bands (ev): -41.8497 -41.8497 -21.9899 -21.9899 -20.7462 -20.7462 -6.3608 -6.3608 -3.0861 -3.0861 -2.6825 -2.6825 -2.2416 -2.2416 -1.7528 -1.7528 -1.5114 -1.5114 10.0870 10.0870 13.2575 13.2575 15.2099 15.2099 15.3827 15.3827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.5634 0.3912 ( 4086 PWs) bands (ev): -41.8479 -41.8479 -21.9420 -21.9420 -20.7710 -20.7710 -6.2249 -6.2249 -3.3020 -3.3020 -2.8015 -2.8015 -2.2731 -2.2731 -1.8515 -1.8515 -1.4336 -1.4336 10.6994 10.6994 12.8990 12.8990 14.7033 14.7033 15.4411 15.4411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.5634 0.5764 ( 4080 PWs) bands (ev): -41.8457 -41.8457 -21.8942 -21.8942 -20.7858 -20.7858 -6.1048 -6.1048 -3.4353 -3.4353 -2.8066 -2.8066 -2.4152 -2.4152 -1.9741 -1.9741 -1.4941 -1.4941 11.5566 11.5566 12.7686 12.7686 14.1788 14.1788 14.9969 14.9969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.5634-1.0905 ( 4093 PWs) bands (ev): -41.8440 -41.8440 -21.8663 -21.8663 -20.7831 -20.7831 -6.0538 -6.0538 -3.3864 -3.3864 -2.7203 -2.7203 -2.6595 -2.6595 -2.0873 -2.0873 -1.6249 -1.6249 12.5715 12.5715 12.7544 12.7544 13.9024 13.9024 14.1583 14.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.5634-0.9053 ( 4096 PWs) bands (ev): -41.8434 -41.8434 -21.8709 -21.8709 -20.7621 -20.7621 -6.0979 -6.0979 -3.1963 -3.1963 -2.9453 -2.9453 -2.5877 -2.5877 -2.1133 -2.1133 -1.6987 -1.6987 12.5022 12.5022 13.1136 13.1136 13.6767 13.6767 14.2393 14.2393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.5634-0.7201 ( 4087 PWs) bands (ev): -41.8440 -41.8440 -21.9053 -21.9053 -20.7317 -20.7317 -6.2138 -6.2138 -3.2700 -3.2700 -2.8782 -2.8782 -2.4867 -2.4867 -1.9479 -1.9479 -1.6904 -1.6904 11.6596 11.6596 12.8145 12.8145 14.4951 14.4951 14.8255 14.8255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.5634-0.5349 ( 4103 PWs) bands (ev): -41.8458 -41.8458 -21.9542 -21.9542 -20.7057 -20.7057 -6.3491 -6.3491 -3.3794 -3.3794 -2.7855 -2.7855 -2.2352 -2.2352 -1.7463 -1.7463 -1.6550 -1.6550 10.7231 10.7231 12.8349 12.8349 14.9242 14.9242 15.7217 15.7217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.5634-0.3496 ( 4107 PWs) bands (ev): -41.8479 -41.8479 -21.9987 -21.9987 -20.6943 -20.6943 -6.4546 -6.4546 -3.3437 -3.3437 -2.6489 -2.6489 -2.0611 -2.0611 -1.6740 -1.6740 -1.6171 -1.6171 10.0322 10.0322 13.1552 13.1552 14.8990 14.8990 16.1140 16.1141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5299-0.3288 ( 4098 PWs) bands (ev): -41.8479 -41.8479 -21.9972 -21.9972 -20.6967 -20.6967 -6.4461 -6.4461 -3.4423 -3.4423 -2.4873 -2.4873 -1.9214 -1.9214 -1.8187 -1.8187 -1.6798 -1.6798 9.9445 9.9445 13.1220 13.1220 14.6713 14.6713 16.4754 16.4755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5299-0.1436 ( 4098 PWs) bands (ev): -41.8496 -41.8496 -22.0056 -22.0056 -20.7253 -20.7253 -6.4220 -6.4220 -3.2833 -3.2833 -2.3445 -2.3445 -1.9731 -1.9731 -1.9270 -1.9270 -1.6492 -1.6492 9.7617 9.7617 13.3792 13.3792 14.5951 14.5951 16.1063 16.1063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5299 0.0416 ( 4086 PWs) bands (ev): -41.8503 -41.8503 -21.9872 -21.9872 -20.7654 -20.7654 -6.3247 -6.3247 -3.1458 -3.1458 -2.3653 -2.3653 -2.2086 -2.2086 -1.9558 -1.9558 -1.5721 -1.5721 9.9534 9.9534 13.1926 13.1926 15.0604 15.0604 15.6116 15.6116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5299 0.2268 ( 4092 PWs) bands (ev): -41.8496 -41.8496 -21.9477 -21.9477 -20.8031 -20.8031 -6.1844 -6.1844 -3.2428 -3.2428 -2.5159 -2.5159 -2.3096 -2.3096 -1.9971 -1.9971 -1.4399 -1.4399 10.4255 10.4255 12.8694 12.8694 15.0190 15.0190 15.3722 15.3722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5299 0.4120 ( 4081 PWs) bands (ev): -41.8479 -41.8479 -21.9012 -21.9012 -20.8250 -20.8250 -6.0529 -6.0529 -3.4654 -3.4654 -2.6209 -2.6209 -2.3253 -2.3253 -2.0968 -2.0968 -1.3735 -1.3735 11.1130 11.1130 12.6956 12.6956 14.2765 14.2765 15.2954 15.2954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5299-1.2549 ( 4078 PWs) bands (ev): -41.8457 -41.8457 -21.8668 -21.8668 -20.8215 -20.8215 -5.9885 -5.9885 -3.5601 -3.5601 -2.6333 -2.6333 -2.4458 -2.4458 -2.1844 -2.1844 -1.4477 -1.4477 11.9575 11.9575 12.8313 12.8313 13.6046 13.6046 14.8324 14.8324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5299-1.0697 ( 4087 PWs) bands (ev): -41.8440 -41.8440 -21.8593 -21.8593 -20.7922 -20.7922 -6.0231 -6.0231 -3.4501 -3.4501 -2.6916 -2.6916 -2.5375 -2.5375 -2.2441 -2.2441 -1.5937 -1.5937 12.6787 12.6787 13.1415 13.1415 13.3902 13.3902 14.0786 14.0786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5299-0.8845 ( 4095 PWs) bands (ev): -41.8434 -41.8434 -21.8810 -21.8810 -20.7489 -20.7489 -6.1367 -6.1367 -3.2833 -3.2833 -2.8333 -2.8333 -2.4089 -2.4089 -2.3004 -2.3004 -1.6672 -1.6672 12.2562 12.2562 13.1922 13.1922 13.8989 13.8989 14.2314 14.2314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5299-0.6993 ( 4086 PWs) bands (ev): -41.8440 -41.8440 -21.9217 -21.9217 -20.7098 -20.7098 -6.2768 -6.2768 -3.3913 -3.3913 -2.6368 -2.6368 -2.3839 -2.3839 -2.1277 -2.1277 -1.6512 -1.6512 11.3999 11.3999 12.8816 12.8816 14.4673 14.4673 15.1806 15.1806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5299-0.5141 ( 4102 PWs) bands (ev): -41.8458 -41.8458 -21.9657 -21.9657 -20.6903 -20.6903 -6.3919 -6.3919 -3.4877 -3.4877 -2.5817 -2.5817 -2.1157 -2.1157 -1.9091 -1.9091 -1.6460 -1.6460 10.5339 10.5339 12.8573 12.8573 14.8040 14.8040 16.0964 16.0964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3639-0.4111 ( 4098 PWs) bands (ev): -41.8496 -41.8496 -22.0056 -22.0056 -20.7253 -20.7253 -6.4220 -6.4220 -3.2833 -3.2833 -2.3445 -2.3445 -1.9731 -1.9731 -1.9270 -1.9270 -1.6492 -1.6492 9.7617 9.7617 13.3792 13.3792 14.5951 14.5951 16.1063 16.1063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3639-0.2258 ( 4085 PWs) bands (ev): -41.8535 -41.8535 -22.0390 -22.0390 -20.7685 -20.7685 -6.4287 -6.4287 -3.1091 -3.1091 -2.1647 -2.1647 -1.8448 -1.8448 -1.7680 -1.7680 -1.7216 -1.7216 9.1606 9.1606 13.0405 13.0405 14.9310 14.9310 16.1102 16.1102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3639-0.0406 ( 4084 PWs) bands (ev): -41.8559 -41.8559 -22.0416 -22.0416 -20.8193 -20.8193 -6.3582 -6.3582 -2.9112 -2.9112 -2.0761 -2.0761 -2.0020 -2.0020 -1.8312 -1.8312 -1.5589 -1.5589 9.0270 9.0270 12.5929 12.5929 15.5744 15.5744 15.8960 15.8960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3639 0.1446 ( 4082 PWs) bands (ev): -41.8559 -41.8559 -22.0117 -22.0117 -20.8595 -20.8595 -6.2311 -6.2311 -2.8923 -2.8923 -2.1708 -2.1708 -2.1341 -2.1341 -1.9764 -1.9764 -1.3850 -1.3850 9.3174 9.3174 12.3183 12.3183 15.4710 15.4710 16.2920 16.2920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3639 0.3298 ( 4091 PWs) bands (ev): -41.8535 -41.8535 -21.9596 -21.9596 -20.8748 -20.8748 -6.0942 -6.0942 -3.1232 -3.1232 -2.3086 -2.3086 -2.2149 -2.2149 -2.0981 -2.0981 -1.3232 -1.3232 9.9196 9.9196 12.3030 12.3030 15.1945 15.1945 16.0312 16.0312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3639-1.3371 ( 4088 PWs) bands (ev): -41.8496 -41.8496 -21.9056 -21.9056 -20.8587 -20.8587 -6.0075 -6.0075 -3.3392 -3.3392 -2.4760 -2.4760 -2.3687 -2.3687 -2.1276 -2.1276 -1.4144 -1.4144 10.7171 10.7171 12.5708 12.5708 14.7534 14.7534 15.3461 15.3461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3639-1.1519 ( 4087 PWs) bands (ev): -41.8457 -41.8457 -21.8716 -21.8716 -20.8157 -20.8157 -6.0116 -6.0116 -3.3721 -3.3721 -2.6452 -2.6452 -2.5749 -2.5749 -2.1033 -2.1033 -1.5930 -1.5930 11.6080 11.6080 13.0623 13.0623 14.1607 14.1607 14.5627 14.5627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3639-0.9667 ( 4096 PWs) bands (ev): -41.8434 -41.8434 -21.8709 -21.8709 -20.7621 -20.7621 -6.0979 -6.0979 -3.1963 -3.1963 -2.9453 -2.9453 -2.5877 -2.5877 -2.1133 -2.1133 -1.6987 -1.6987 12.5022 12.5022 13.1136 13.1136 13.6767 13.6767 14.2393 14.2393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3639-0.7815 ( 4077 PWs) bands (ev): -41.8434 -41.8434 -21.9026 -21.9026 -20.7201 -20.7201 -6.2241 -6.2241 -3.2148 -3.2148 -2.8462 -2.8462 -2.4874 -2.4874 -2.1708 -2.1708 -1.6638 -1.6638 11.9065 11.9065 13.4683 13.4683 13.6091 13.6091 14.8171 14.8171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3639-0.5963 ( 4096 PWs) bands (ev): -41.8458 -41.8458 -21.9539 -21.9539 -20.7063 -20.7063 -6.3448 -6.3448 -3.3292 -3.3292 -2.5389 -2.5389 -2.2527 -2.2527 -2.1204 -2.1204 -1.6211 -1.6211 10.7424 10.7424 13.4179 13.4179 14.3536 14.3536 15.5410 15.5410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1979-0.4933 ( 4086 PWs) bands (ev): -41.8503 -41.8503 -21.9872 -21.9872 -20.7654 -20.7654 -6.3247 -6.3247 -3.1458 -3.1458 -2.3653 -2.3653 -2.2086 -2.2086 -1.9558 -1.9558 -1.5721 -1.5721 9.9534 9.9534 13.1926 13.1926 15.0604 15.0604 15.6116 15.6116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1979-0.3080 ( 4084 PWs) bands (ev): -41.8559 -41.8559 -22.0416 -22.0416 -20.8193 -20.8193 -6.3582 -6.3582 -2.9112 -2.9112 -2.0761 -2.0761 -2.0020 -2.0020 -1.8312 -1.8312 -1.5589 -1.5589 9.0270 9.0270 12.5929 12.5929 15.5744 15.5744 15.8960 15.8960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1979-0.1228 ( 4080 PWs) bands (ev): -41.8604 -41.8604 -22.0700 -22.0700 -20.8827 -20.8827 -6.3212 -6.3212 -2.6580 -2.6580 -2.0996 -2.0996 -1.8284 -1.8284 -1.6387 -1.6387 -1.5235 -1.5235 8.4967 8.4967 11.9800 11.9800 15.6427 15.6427 16.3509 16.3509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1979 0.0624 ( 4082 PWs) bands (ev): -41.8622 -41.8622 -22.0615 -22.0615 -20.9325 -20.9325 -6.2218 -6.2218 -2.5691 -2.5691 -2.1362 -2.1362 -1.9190 -1.9190 -1.6495 -1.6495 -1.3497 -1.3497 8.4564 8.4564 11.6332 11.6332 15.4455 15.4455 16.9572 16.9572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1979 0.2476 ( 4084 PWs) bands (ev): -41.8604 -41.8604 -22.0190 -22.0190 -20.9508 -20.9508 -6.0963 -6.0963 -2.7385 -2.7385 -2.1968 -2.1968 -2.0549 -2.0549 -1.7892 -1.7892 -1.2756 -1.2756 8.8669 8.8669 11.6590 11.6590 15.2943 15.2943 16.9256 16.9256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1979-1.4193 ( 4080 PWs) bands (ev): -41.8559 -41.8559 -21.9583 -21.9583 -20.9302 -20.9302 -5.9992 -5.9992 -2.9839 -2.9839 -2.4362 -2.4362 -2.1911 -2.1911 -1.8709 -1.8709 -1.3693 -1.3693 9.5935 9.5935 12.0163 12.0163 15.1721 15.1721 16.2554 16.2554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1979-1.2341 ( 4087 PWs) bands (ev): -41.8503 -41.8503 -21.9031 -21.9031 -20.8773 -20.8773 -5.9759 -5.9759 -3.1593 -3.1593 -2.7030 -2.7030 -2.3963 -2.3963 -1.8641 -1.8641 -1.5655 -1.5655 10.4869 10.4869 12.5478 12.5478 14.8639 14.8639 15.4162 15.4162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1979-1.0489 ( 4091 PWs) bands (ev): -41.8457 -41.8457 -21.8749 -21.8749 -20.8117 -20.8117 -6.0298 -6.0298 -3.2044 -3.2044 -2.9354 -2.9354 -2.5555 -2.5555 -1.8021 -1.8021 -1.7641 -1.7641 11.4427 11.4427 12.9390 12.9390 14.2796 14.2796 14.8240 14.8240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1979-0.8637 ( 4086 PWs) bands (ev): -41.8440 -41.8440 -21.8842 -21.8842 -20.7597 -20.7597 -6.1291 -6.1291 -3.2420 -3.2420 -2.9367 -2.9367 -2.5910 -2.5910 -1.9154 -1.9154 -1.6974 -1.6974 12.0713 12.0713 12.7555 12.7555 14.3319 14.3319 14.4496 14.4496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1979-0.6785 ( 4089 PWs) bands (ev): -41.8458 -41.8458 -21.9272 -21.9272 -20.7422 -20.7422 -6.2381 -6.2381 -3.2647 -3.2647 -2.6878 -2.6878 -2.4656 -2.4656 -1.9724 -1.9724 -1.6151 -1.6151 11.0932 11.0932 13.3720 13.3720 14.3165 14.3165 15.0884 15.0884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0319-0.5755 ( 4092 PWs) bands (ev): -41.8496 -41.8496 -21.9477 -21.9477 -20.8031 -20.8031 -6.1844 -6.1844 -3.2428 -3.2428 -2.5159 -2.5159 -2.3096 -2.3096 -1.9971 -1.9971 -1.4399 -1.4399 10.4255 10.4255 12.8694 12.8694 15.0190 15.0190 15.3722 15.3722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0319-0.3903 ( 4082 PWs) bands (ev): -41.8559 -41.8559 -22.0117 -22.0117 -20.8595 -20.8595 -6.2311 -6.2311 -2.8923 -2.8923 -2.1708 -2.1708 -2.1341 -2.1341 -1.9764 -1.9764 -1.3850 -1.3850 9.3174 9.3174 12.3183 12.3183 15.4710 15.4710 16.2920 16.2920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0319-0.2050 ( 4082 PWs) bands (ev): -41.8622 -41.8622 -22.0615 -22.0615 -20.9325 -20.9325 -6.2218 -6.2218 -2.5691 -2.5691 -2.1362 -2.1362 -1.9190 -1.9190 -1.6495 -1.6495 -1.3497 -1.3497 8.4564 8.4564 11.6332 11.6332 15.4455 15.4455 16.9572 16.9572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0319-0.0198 ( 4079 PWs) bands (ev): -41.8660 -41.8660 -22.0785 -22.0785 -20.9949 -20.9949 -6.1539 -6.1539 -2.5365 -2.5365 -2.0255 -2.0255 -1.8142 -1.8142 -1.3798 -1.3798 -1.3382 -1.3382 8.0243 8.0243 11.1595 11.1595 15.2757 15.2757 17.6220 17.6221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0319 0.1654 ( 4078 PWs) bands (ev): -41.8660 -41.8660 -22.0565 -22.0565 -21.0239 -21.0239 -6.0517 -6.0517 -2.6636 -2.6636 -1.9724 -1.9724 -1.9060 -1.9060 -1.4343 -1.4343 -1.2525 -1.2525 8.1301 8.1301 11.0896 11.0896 15.1530 15.1530 17.7243 17.7247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0319-1.5016 ( 4080 PWs) bands (ev): -41.8621 -41.8621 -22.0038 -22.0038 -21.0086 -21.0086 -5.9597 -5.9597 -2.7927 -2.7927 -2.3021 -2.3021 -1.9826 -1.9826 -1.5553 -1.5553 -1.3266 -1.3266 8.7148 8.7148 11.4225 11.4225 15.1281 15.1281 16.9962 16.9962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0319-1.3163 ( 4081 PWs) bands (ev): -41.8559 -41.8559 -21.9403 -21.9403 -20.9538 -20.9538 -5.9211 -5.9211 -2.9021 -2.9021 -2.7303 -2.7303 -2.1492 -2.1492 -1.7124 -1.7124 -1.4473 -1.4473 9.5941 9.5941 11.9882 11.9882 15.0882 15.0882 16.0893 16.0893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0319-1.1311 ( 4099 PWs) bands (ev): -41.8496 -41.8496 -21.8899 -21.8899 -20.8796 -20.8796 -5.9480 -5.9480 -3.1558 -3.1558 -2.9375 -2.9375 -2.3190 -2.3190 -1.8601 -1.8601 -1.5161 -1.5161 10.5958 10.5958 12.5338 12.5338 14.6651 14.6651 15.4483 15.4483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0319-0.9459 ( 4080 PWs) bands (ev): -41.8457 -41.8457 -21.8721 -21.8721 -20.8150 -20.8150 -6.0186 -6.0186 -3.3988 -3.3988 -2.9425 -2.9425 -2.4176 -2.4176 -1.9409 -1.9409 -1.5271 -1.5271 11.5985 11.5985 12.6511 12.6511 14.0927 14.0927 15.0442 15.0442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0319-0.7607 ( 4080 PWs) bands (ev): -41.8457 -41.8457 -21.8942 -21.8942 -20.7858 -20.7858 -6.1048 -6.1048 -3.4353 -3.4353 -2.8066 -2.8066 -2.4152 -2.4152 -1.9741 -1.9741 -1.4941 -1.4941 11.5566 11.5566 12.7686 12.7686 14.1788 14.1788 14.9969 14.9969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1340-0.6577 ( 4081 PWs) bands (ev): -41.8479 -41.8479 -21.9012 -21.9012 -20.8250 -20.8250 -6.0529 -6.0529 -3.4654 -3.4654 -2.6209 -2.6209 -2.3253 -2.3253 -2.0968 -2.0968 -1.3735 -1.3735 11.1130 11.1130 12.6956 12.6956 14.2765 14.2765 15.2954 15.2954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1340-0.4725 ( 4091 PWs) bands (ev): -41.8535 -41.8535 -21.9596 -21.9596 -20.8748 -20.8748 -6.0942 -6.0942 -3.1232 -3.1232 -2.3086 -2.3086 -2.2149 -2.2149 -2.0981 -2.0981 -1.3232 -1.3232 9.9196 9.9196 12.3030 12.3030 15.1945 15.1945 16.0312 16.0312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1340-0.2872 ( 4084 PWs) bands (ev): -41.8604 -41.8604 -22.0190 -22.0190 -20.9508 -20.9508 -6.0963 -6.0963 -2.7385 -2.7385 -2.1968 -2.1968 -2.0549 -2.0549 -1.7892 -1.7892 -1.2756 -1.2756 8.8669 8.8669 11.6590 11.6590 15.2943 15.2943 16.9256 16.9256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1340-0.1020 ( 4078 PWs) bands (ev): -41.8660 -41.8660 -22.0565 -22.0565 -21.0239 -21.0239 -6.0517 -6.0517 -2.6636 -2.6636 -1.9724 -1.9724 -1.9060 -1.9060 -1.4343 -1.4343 -1.2525 -1.2525 8.1301 8.1301 11.0896 11.0896 15.1530 15.1530 17.7243 17.7243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1340 0.0832 ( 4053 PWs) bands (ev): -41.8681 -41.8681 -22.0587 -22.0587 -21.0671 -21.0671 -5.9760 -5.9760 -2.7614 -2.7614 -1.8576 -1.8576 -1.8176 -1.8176 -1.2881 -1.2881 -1.2450 -1.2450 7.8956 7.8956 10.8502 10.8502 15.0165 15.0165 18.2099 18.2115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1340-1.5838 ( 4079 PWs) bands (ev): -41.8660 -41.8660 -22.0253 -22.0253 -21.0644 -21.0644 -5.9032 -5.9032 -2.8456 -2.8456 -2.0534 -2.0534 -1.8710 -1.8710 -1.3542 -1.3542 -1.2907 -1.2907 8.2344 8.2344 11.0331 11.0331 14.9903 14.9903 17.6483 17.6483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1340-1.3985 ( 4086 PWs) bands (ev): -41.8604 -41.8604 -21.9689 -21.9689 -21.0161 -21.0161 -5.8680 -5.8680 -2.8855 -2.8855 -2.5031 -2.5031 -2.0021 -2.0021 -1.6058 -1.6058 -1.3368 -1.3368 9.0150 9.0150 11.5329 11.5329 15.0401 15.0401 16.6867 16.6868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1340-1.2133 ( 4097 PWs) bands (ev): -41.8535 -41.8535 -21.9099 -21.9099 -20.9399 -20.9399 -5.8824 -5.8824 -3.0599 -3.0599 -2.8371 -2.8371 -2.1651 -2.1651 -1.8785 -1.8785 -1.3780 -1.3780 10.0262 10.0262 12.1244 12.1244 14.9114 14.9114 15.8839 15.8839 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1340-1.0281 ( 4092 PWs) bands (ev): -41.8479 -41.8479 -21.8707 -21.8707 -20.8651 -20.8651 -5.9315 -5.9315 -3.4208 -3.4208 -2.8680 -2.8680 -2.2977 -2.2977 -2.0311 -2.0311 -1.4051 -1.4051 11.1246 11.1246 12.5631 12.5631 14.1843 14.1843 15.3851 15.3851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1340-0.8429 ( 4076 PWs) bands (ev): -41.8457 -41.8457 -21.8671 -21.8671 -20.8210 -20.8210 -5.9930 -5.9930 -3.5774 -3.5774 -2.8180 -2.8180 -2.3566 -2.3566 -2.0762 -2.0762 -1.4046 -1.4046 12.0440 12.0440 12.4598 12.4598 13.6095 13.6095 15.1579 15.1579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.3597 0.0822 ( 4078 PWs) bands (ev): -41.8457 -41.8457 -21.8668 -21.8668 -20.8215 -20.8215 -5.9885 -5.9885 -3.5601 -3.5601 -2.6333 -2.6333 -2.4458 -2.4458 -2.1844 -2.1844 -1.4477 -1.4477 11.9575 11.9575 12.8313 12.8313 13.6046 13.6046 14.8324 14.8324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.3597 0.2674 ( 4088 PWs) bands (ev): -41.8496 -41.8496 -21.9056 -21.9056 -20.8587 -20.8587 -6.0075 -6.0075 -3.3392 -3.3392 -2.4760 -2.4760 -2.3687 -2.3687 -2.1276 -2.1276 -1.4144 -1.4144 10.7171 10.7171 12.5708 12.5708 14.7534 14.7534 15.3461 15.3461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.3597 0.4526 ( 4080 PWs) bands (ev): -41.8559 -41.8559 -21.9583 -21.9583 -20.9302 -20.9302 -5.9992 -5.9992 -2.9839 -2.9839 -2.4362 -2.4362 -2.1911 -2.1911 -1.8709 -1.8709 -1.3693 -1.3693 9.5935 9.5935 12.0163 12.0163 15.1721 15.1721 16.2554 16.2554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.3597 0.6379 ( 4080 PWs) bands (ev): -41.8621 -41.8621 -22.0038 -22.0038 -21.0086 -21.0086 -5.9597 -5.9597 -2.7927 -2.7927 -2.3021 -2.3021 -1.9826 -1.9826 -1.5553 -1.5553 -1.3266 -1.3266 8.7148 8.7148 11.4225 11.4225 15.1281 15.1281 16.9962 16.9962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.3597 0.8231 ( 4079 PWs) bands (ev): -41.8660 -41.8660 -22.0253 -22.0253 -21.0644 -21.0644 -5.9032 -5.9032 -2.8456 -2.8456 -2.0534 -2.0534 -1.8710 -1.8710 -1.3542 -1.3542 -1.2907 -1.2907 8.2344 8.2344 11.0331 11.0331 14.9903 14.9903 17.6483 17.6483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.3597-0.8439 ( 4071 PWs) bands (ev): -41.8660 -41.8660 -22.0159 -22.0159 -21.0765 -21.0765 -5.8574 -5.8574 -2.9027 -2.9027 -2.0325 -2.0325 -1.9035 -1.9035 -1.3763 -1.3763 -1.2576 -1.2576 8.2745 8.2745 11.0123 11.0123 14.9388 14.9388 17.6774 17.6775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.3597-0.6587 ( 4070 PWs) bands (ev): -41.8621 -41.8621 -21.9795 -21.9795 -21.0400 -21.0400 -5.8457 -5.8457 -2.9089 -2.9089 -2.3469 -2.3469 -2.0037 -2.0037 -1.5182 -1.5182 -1.3228 -1.3228 8.8146 8.8146 11.3575 11.3575 14.9911 14.9911 17.0004 17.0004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.3597-0.4734 ( 4072 PWs) bands (ev): -41.8558 -41.8558 -21.9288 -21.9288 -20.9685 -20.9685 -5.8695 -5.8695 -2.9660 -2.9660 -2.6993 -2.6993 -2.1895 -2.1895 -1.7581 -1.7581 -1.3950 -1.3950 9.7044 9.7044 11.9110 11.9110 14.9950 14.9950 16.1974 16.1974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.3597-0.2882 ( 4092 PWs) bands (ev): -41.8496 -41.8496 -21.8822 -21.8822 -20.8893 -20.8893 -5.9117 -5.9117 -3.2979 -3.2979 -2.7434 -2.7434 -2.3666 -2.3666 -1.9896 -1.9896 -1.4415 -1.4415 10.7909 10.7909 12.4585 12.4585 14.5869 14.5869 15.4175 15.4175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.3597-0.1030 ( 4075 PWs) bands (ev): -41.8457 -41.8457 -21.8579 -21.8579 -20.8330 -20.8330 -5.9541 -5.9541 -3.5440 -3.5440 -2.7207 -2.7207 -2.4582 -2.4582 -2.1294 -2.1294 -1.4589 -1.4589 11.9832 11.9832 12.7686 12.7686 13.5889 13.5889 14.8615 14.8615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.1937 0.0000 ( 4087 PWs) bands (ev): -41.8440 -41.8440 -21.8593 -21.8593 -20.7922 -20.7922 -6.0231 -6.0231 -3.4501 -3.4501 -2.6916 -2.6916 -2.5375 -2.5375 -2.2441 -2.2441 -1.5937 -1.5937 12.6787 12.6787 13.1415 13.1415 13.3902 13.3902 14.0786 14.0786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.1937 0.1852 ( 4087 PWs) bands (ev): -41.8457 -41.8457 -21.8716 -21.8716 -20.8157 -20.8157 -6.0116 -6.0116 -3.3721 -3.3721 -2.6452 -2.6452 -2.5749 -2.5749 -2.1033 -2.1033 -1.5930 -1.5930 11.6080 11.6080 13.0623 13.0623 14.1607 14.1607 14.5627 14.5627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.1937 0.3704 ( 4087 PWs) bands (ev): -41.8503 -41.8503 -21.9031 -21.9031 -20.8773 -20.8773 -5.9759 -5.9759 -3.1593 -3.1593 -2.7030 -2.7030 -2.3963 -2.3963 -1.8641 -1.8641 -1.5655 -1.5655 10.4869 10.4869 12.5478 12.5478 14.8639 14.8639 15.4162 15.4162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.1937 0.5556 ( 4081 PWs) bands (ev): -41.8559 -41.8559 -21.9403 -21.9403 -20.9538 -20.9538 -5.9211 -5.9211 -2.9021 -2.9021 -2.7303 -2.7303 -2.1492 -2.1492 -1.7124 -1.7124 -1.4473 -1.4473 9.5941 9.5941 11.9882 11.9882 15.0882 15.0882 16.0893 16.0893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.1937 0.7409 ( 4086 PWs) bands (ev): -41.8604 -41.8604 -21.9689 -21.9689 -21.0161 -21.0161 -5.8680 -5.8680 -2.8855 -2.8855 -2.5031 -2.5031 -2.0021 -2.0021 -1.6058 -1.6058 -1.3368 -1.3368 9.0150 9.0150 11.5329 11.5329 15.0401 15.0401 16.6867 16.6868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.1937-0.9261 ( 4070 PWs) bands (ev): -41.8621 -41.8621 -21.9795 -21.9795 -21.0400 -21.0400 -5.8457 -5.8457 -2.9089 -2.9089 -2.3469 -2.3469 -2.0037 -2.0037 -1.5182 -1.5182 -1.3228 -1.3228 8.8146 8.8146 11.3575 11.3575 14.9911 14.9911 17.0004 17.0004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.1937-0.7409 ( 4086 PWs) bands (ev): -41.8604 -41.8604 -21.9689 -21.9689 -21.0161 -21.0161 -5.8680 -5.8680 -2.8855 -2.8855 -2.5031 -2.5031 -2.0021 -2.0021 -1.6058 -1.6058 -1.3368 -1.3368 9.0150 9.0150 11.5329 11.5329 15.0401 15.0401 16.6867 16.6867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.1937-0.5556 ( 4081 PWs) bands (ev): -41.8559 -41.8559 -21.9403 -21.9403 -20.9538 -20.9538 -5.9211 -5.9211 -2.9021 -2.9021 -2.7303 -2.7303 -2.1492 -2.1492 -1.7124 -1.7124 -1.4473 -1.4473 9.5941 9.5941 11.9882 11.9882 15.0882 15.0882 16.0893 16.0893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.1937-0.3704 ( 4087 PWs) bands (ev): -41.8503 -41.8503 -21.9031 -21.9031 -20.8773 -20.8773 -5.9759 -5.9759 -3.1593 -3.1593 -2.7030 -2.7030 -2.3963 -2.3963 -1.8641 -1.8641 -1.5655 -1.5655 10.4869 10.4869 12.5478 12.5478 14.8639 14.8639 15.4162 15.4162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.1937-0.1852 ( 4087 PWs) bands (ev): -41.8457 -41.8457 -21.8716 -21.8716 -20.8157 -20.8157 -6.0116 -6.0116 -3.3721 -3.3721 -2.6452 -2.6452 -2.5749 -2.5749 -2.1033 -2.1033 -1.5930 -1.5930 11.6080 11.6080 13.0623 13.0623 14.1607 14.1607 14.5627 14.5627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.0278-0.0822 ( 4095 PWs) bands (ev): -41.8434 -41.8434 -21.8810 -21.8810 -20.7489 -20.7489 -6.1367 -6.1367 -3.2833 -3.2833 -2.8333 -2.8333 -2.4089 -2.4089 -2.3004 -2.3004 -1.6672 -1.6672 12.2562 12.2562 13.1922 13.1922 13.8989 13.8989 14.2314 14.2314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.0278 0.1030 ( 4096 PWs) bands (ev): -41.8434 -41.8434 -21.8709 -21.8709 -20.7621 -20.7621 -6.0979 -6.0979 -3.1963 -3.1963 -2.9453 -2.9453 -2.5877 -2.5877 -2.1133 -2.1133 -1.6987 -1.6987 12.5022 12.5022 13.1136 13.1136 13.6767 13.6767 14.2393 14.2393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.0278 0.2882 ( 4091 PWs) bands (ev): -41.8457 -41.8457 -21.8749 -21.8749 -20.8117 -20.8117 -6.0298 -6.0298 -3.2044 -3.2044 -2.9354 -2.9354 -2.5555 -2.5555 -1.8021 -1.8021 -1.7641 -1.7641 11.4427 11.4427 12.9390 12.9390 14.2796 14.2796 14.8240 14.8240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.0278 0.4734 ( 4099 PWs) bands (ev): -41.8496 -41.8496 -21.8899 -21.8899 -20.8796 -20.8796 -5.9480 -5.9480 -3.1558 -3.1558 -2.9375 -2.9375 -2.3190 -2.3190 -1.8601 -1.8601 -1.5161 -1.5161 10.5958 10.5958 12.5338 12.5338 14.6651 14.6651 15.4483 15.4483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.0278 0.6587 ( 4097 PWs) bands (ev): -41.8535 -41.8535 -21.9099 -21.9099 -20.9399 -20.9399 -5.8824 -5.8824 -3.0599 -3.0599 -2.8371 -2.8371 -2.1651 -2.1651 -1.8785 -1.8785 -1.3780 -1.3780 10.0262 10.0262 12.1244 12.1244 14.9114 14.9114 15.8839 15.8839 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.0278-1.0083 ( 4072 PWs) bands (ev): -41.8558 -41.8558 -21.9288 -21.9288 -20.9685 -20.9685 -5.8695 -5.8695 -2.9660 -2.9660 -2.6993 -2.6993 -2.1895 -2.1895 -1.7581 -1.7581 -1.3950 -1.3950 9.7044 9.7044 11.9110 11.9110 14.9950 14.9950 16.1974 16.1974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.0278-0.8231 ( 4081 PWs) bands (ev): -41.8559 -41.8559 -21.9403 -21.9403 -20.9538 -20.9538 -5.9211 -5.9211 -2.9021 -2.9021 -2.7303 -2.7303 -2.1492 -2.1492 -1.7124 -1.7124 -1.4473 -1.4473 9.5941 9.5941 11.9882 11.9882 15.0882 15.0882 16.0893 16.0893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.0278-0.6379 ( 4094 PWs) bands (ev): -41.8535 -41.8535 -21.9391 -21.9391 -20.9024 -20.9024 -6.0095 -6.0095 -3.0399 -3.0399 -2.7482 -2.7482 -2.0847 -2.0847 -1.8131 -1.8131 -1.4689 -1.4689 9.7535 9.7535 12.3103 12.3103 15.1194 15.1194 15.7227 15.7227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.0278-0.4526 ( 4091 PWs) bands (ev): -41.8496 -41.8496 -21.9244 -21.9244 -20.8348 -20.8348 -6.0914 -6.0914 -3.2388 -3.2388 -2.7081 -2.7081 -2.2404 -2.2404 -1.8035 -1.8035 -1.6145 -1.6145 10.2732 10.2732 12.7200 12.7200 14.8505 14.8505 15.4866 15.4866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.0278-0.2674 ( 4089 PWs) bands (ev): -41.8457 -41.8457 -21.9017 -21.9017 -20.7765 -20.7765 -6.1365 -6.1365 -3.3303 -3.3303 -2.6677 -2.6677 -2.4713 -2.4713 -1.9741 -1.9741 -1.6838 -1.6838 11.1505 11.1505 13.0293 13.0293 14.5283 14.5283 14.9188 14.9188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8618-0.1644 ( 4086 PWs) bands (ev): -41.8440 -41.8440 -21.9217 -21.9217 -20.7098 -20.7098 -6.2768 -6.2768 -3.3913 -3.3913 -2.6368 -2.6368 -2.3839 -2.3839 -2.1277 -2.1277 -1.6512 -1.6512 11.3999 11.3999 12.8816 12.8816 14.4673 14.4673 15.1806 15.1806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8618 0.0208 ( 4077 PWs) bands (ev): -41.8434 -41.8434 -21.9026 -21.9026 -20.7201 -20.7201 -6.2241 -6.2241 -3.2148 -3.2148 -2.8462 -2.8462 -2.4874 -2.4874 -2.1708 -2.1708 -1.6638 -1.6638 11.9065 11.9065 13.4683 13.4683 13.6091 13.6091 14.8171 14.8171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8618 0.2060 ( 4086 PWs) bands (ev): -41.8440 -41.8440 -21.8842 -21.8842 -20.7597 -20.7597 -6.1291 -6.1291 -3.2420 -3.2420 -2.9367 -2.9367 -2.5910 -2.5910 -1.9154 -1.9154 -1.6974 -1.6974 12.0713 12.0713 12.7555 12.7555 14.3319 14.3319 14.4496 14.4496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8618 0.3912 ( 4080 PWs) bands (ev): -41.8457 -41.8457 -21.8721 -21.8721 -20.8150 -20.8150 -6.0186 -6.0186 -3.3988 -3.3988 -2.9425 -2.9425 -2.4176 -2.4176 -1.9409 -1.9409 -1.5271 -1.5271 11.5985 11.5985 12.6511 12.6511 14.0927 14.0927 15.0442 15.0442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8618 0.5764 ( 4092 PWs) bands (ev): -41.8479 -41.8479 -21.8707 -21.8707 -20.8651 -20.8651 -5.9315 -5.9315 -3.4208 -3.4208 -2.8680 -2.8680 -2.2977 -2.2977 -2.0311 -2.0311 -1.4051 -1.4051 11.1246 11.1246 12.5631 12.5631 14.1843 14.1843 15.3851 15.3851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8618-1.0905 ( 4092 PWs) bands (ev): -41.8496 -41.8496 -21.8822 -21.8822 -20.8893 -20.8893 -5.9117 -5.9117 -3.2979 -3.2979 -2.7434 -2.7434 -2.3666 -2.3666 -1.9896 -1.9896 -1.4415 -1.4415 10.7909 10.7909 12.4585 12.4585 14.5869 14.5869 15.4175 15.4175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8618-0.9053 ( 4087 PWs) bands (ev): -41.8503 -41.8503 -21.9031 -21.9031 -20.8773 -20.8773 -5.9759 -5.9759 -3.1593 -3.1593 -2.7030 -2.7030 -2.3963 -2.3963 -1.8641 -1.8641 -1.5655 -1.5655 10.4869 10.4869 12.5478 12.5478 14.8639 14.8639 15.4162 15.4162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8618-0.7201 ( 4091 PWs) bands (ev): -41.8496 -41.8496 -21.9244 -21.9244 -20.8348 -20.8348 -6.0914 -6.0914 -3.2388 -3.2388 -2.7081 -2.7081 -2.2404 -2.2404 -1.8035 -1.8035 -1.6145 -1.6145 10.2732 10.2732 12.7200 12.7200 14.8505 14.8505 15.4866 15.4866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8618-0.5349 ( 4107 PWs) bands (ev): -41.8479 -41.8479 -21.9365 -21.9365 -20.7794 -20.7794 -6.2036 -6.2036 -3.4043 -3.4043 -2.7141 -2.7141 -2.1109 -2.1109 -1.8216 -1.8216 -1.6159 -1.6159 10.3268 10.3268 12.7927 12.7927 14.6509 14.6509 15.7877 15.7877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8618-0.3496 ( 4092 PWs) bands (ev): -41.8457 -41.8457 -21.9349 -21.9349 -20.7322 -20.7322 -6.2710 -6.2710 -3.4718 -3.4718 -2.6798 -2.6798 -2.2297 -2.2297 -1.8072 -1.8072 -1.7085 -1.7085 10.7481 10.7481 12.7427 12.7427 14.7083 14.7083 15.6884 15.6885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6958-0.2466 ( 4102 PWs) bands (ev): -41.8458 -41.8458 -21.9657 -21.9657 -20.6903 -20.6903 -6.3919 -6.3919 -3.4877 -3.4877 -2.5817 -2.5817 -2.1157 -2.1157 -1.9091 -1.9091 -1.6460 -1.6460 10.5339 10.5339 12.8573 12.8573 14.8040 14.8040 16.0964 16.0964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6958-0.0614 ( 4096 PWs) bands (ev): -41.8458 -41.8458 -21.9539 -21.9539 -20.7063 -20.7063 -6.3448 -6.3448 -3.3292 -3.3292 -2.5389 -2.5389 -2.2527 -2.2527 -2.1204 -2.1204 -1.6211 -1.6211 10.7424 10.7424 13.4179 13.4179 14.3536 14.3536 15.5410 15.5410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6958 0.1238 ( 4089 PWs) bands (ev): -41.8458 -41.8458 -21.9272 -21.9272 -20.7422 -20.7422 -6.2381 -6.2381 -3.2647 -3.2647 -2.6878 -2.6878 -2.4656 -2.4656 -1.9724 -1.9724 -1.6151 -1.6151 11.0932 11.0932 13.3720 13.3720 14.3165 14.3165 15.0884 15.0884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6958 0.3090 ( 4080 PWs) bands (ev): -41.8457 -41.8457 -21.8942 -21.8942 -20.7858 -20.7858 -6.1048 -6.1048 -3.4353 -3.4353 -2.8066 -2.8066 -2.4152 -2.4152 -1.9741 -1.9741 -1.4941 -1.4941 11.5566 11.5566 12.7686 12.7686 14.1788 14.1788 14.9969 14.9969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6958 0.4942 ( 4076 PWs) bands (ev): -41.8457 -41.8457 -21.8671 -21.8671 -20.8210 -20.8210 -5.9930 -5.9930 -3.5774 -3.5774 -2.8180 -2.8180 -2.3566 -2.3566 -2.0762 -2.0762 -1.4046 -1.4046 12.0440 12.0440 12.4598 12.4598 13.6095 13.6095 15.1579 15.1579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6958-1.1727 ( 4075 PWs) bands (ev): -41.8457 -41.8457 -21.8579 -21.8579 -20.8330 -20.8330 -5.9541 -5.9541 -3.5440 -3.5440 -2.7207 -2.7207 -2.4582 -2.4582 -2.1294 -2.1294 -1.4589 -1.4589 11.9832 11.9832 12.7686 12.7686 13.5889 13.5889 14.8615 14.8615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6958-0.9875 ( 4087 PWs) bands (ev): -41.8457 -41.8457 -21.8716 -21.8716 -20.8157 -20.8157 -6.0116 -6.0116 -3.3721 -3.3721 -2.6452 -2.6452 -2.5749 -2.5749 -2.1033 -2.1033 -1.5930 -1.5930 11.6080 11.6080 13.0623 13.0623 14.1607 14.1607 14.5627 14.5627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6958-0.8023 ( 4089 PWs) bands (ev): -41.8457 -41.8457 -21.9017 -21.9017 -20.7765 -20.7765 -6.1365 -6.1365 -3.3303 -3.3303 -2.6677 -2.6677 -2.4713 -2.4713 -1.9741 -1.9741 -1.6838 -1.6838 11.1505 11.1505 13.0293 13.0293 14.5283 14.5283 14.9188 14.9188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6958-0.6171 ( 4092 PWs) bands (ev): -41.8457 -41.8457 -21.9349 -21.9349 -20.7322 -20.7322 -6.2710 -6.2710 -3.4718 -3.4718 -2.6798 -2.6798 -2.2297 -2.2297 -1.8072 -1.8072 -1.7085 -1.7085 10.7481 10.7481 12.7427 12.7427 14.7083 14.7083 15.6884 15.6885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6958-0.4318 ( 4105 PWs) bands (ev): -41.8458 -41.8458 -21.9588 -21.9588 -20.6998 -20.6998 -6.3653 -6.3653 -3.5495 -3.5495 -2.6773 -2.6773 -2.0558 -2.0558 -1.7482 -1.7482 -1.7075 -1.7075 10.5239 10.5239 12.6059 12.6059 14.8994 14.8994 16.2371 16.2371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6623 0.4111 ( 4112 PWs) bands (ev): -41.8458 -41.8458 -21.9685 -21.9685 -20.6865 -20.6865 -6.4020 -6.4020 -3.5927 -3.5927 -2.5791 -2.5791 -1.9317 -1.9317 -1.8721 -1.8721 -1.7120 -1.7120 10.4107 10.4107 12.6294 12.6294 14.8834 14.8834 16.4848 16.4848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6623 0.5963 ( 4099 PWs) bands (ev): -41.8458 -41.8458 -21.9586 -21.9586 -20.7001 -20.7001 -6.3627 -6.3627 -3.5238 -3.5238 -2.5200 -2.5200 -2.0962 -2.0962 -1.9621 -1.9621 -1.6742 -1.6742 10.5430 10.5430 12.8224 12.8224 14.7253 14.7253 16.0702 16.0702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6623 0.7815 ( 4098 PWs) bands (ev): -41.8458 -41.8458 -21.9318 -21.9318 -20.7364 -20.7364 -6.2555 -6.2555 -3.3762 -3.3762 -2.4203 -2.4203 -2.3987 -2.3987 -2.1330 -2.1330 -1.6480 -1.6480 10.8934 10.8934 13.2134 13.2134 14.4402 14.4402 15.3143 15.3143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6623 0.9667 ( 4080 PWs) bands (ev): -41.8457 -41.8457 -21.8968 -21.8968 -20.7826 -20.7826 -6.1132 -6.1132 -3.3690 -3.3690 -2.5688 -2.5688 -2.4849 -2.4849 -2.1575 -2.1575 -1.5835 -1.5835 11.3807 11.3807 13.2053 13.2053 14.3566 14.3566 14.6149 14.6149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6623 1.1519 ( 4078 PWs) bands (ev): -41.8457 -41.8457 -21.8668 -21.8668 -20.8215 -20.8215 -5.9885 -5.9885 -3.5601 -3.5601 -2.6333 -2.6333 -2.4458 -2.4458 -2.1844 -2.1844 -1.4477 -1.4477 11.9575 11.9575 12.8313 12.8313 13.6046 13.6046 14.8324 14.8324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6623-0.5150 ( 4102 PWs) bands (ev): -41.8457 -41.8457 -21.8549 -21.8549 -20.8367 -20.8367 -5.9381 -5.9381 -3.6585 -3.6585 -2.6756 -2.6756 -2.3802 -2.3802 -2.2103 -2.2103 -1.3780 -1.3780 12.4467 12.4467 12.7255 12.7255 12.9023 12.9023 15.0569 15.0569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8283 0.3288 ( 4099 PWs) bands (ev): -41.8458 -41.8458 -21.9586 -21.9586 -20.7001 -20.7001 -6.3627 -6.3627 -3.5238 -3.5238 -2.5200 -2.5200 -2.0962 -2.0962 -1.9621 -1.9621 -1.6742 -1.6742 10.5430 10.5430 12.8224 12.8224 14.7253 14.7253 16.0701 16.0702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8283 0.5141 ( 4097 PWs) bands (ev): -41.8479 -41.8479 -21.9743 -21.9743 -20.7283 -20.7283 -6.3538 -6.3538 -3.4660 -3.4660 -2.4976 -2.4976 -1.9756 -1.9756 -1.7816 -1.7816 -1.7486 -1.7486 10.0497 10.0497 12.9699 12.9699 14.6465 14.6465 16.1643 16.1643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8283 0.6993 ( 4094 PWs) bands (ev): -41.8496 -41.8496 -21.9688 -21.9688 -20.7757 -20.7757 -6.2717 -6.2717 -3.3054 -3.3054 -2.4102 -2.4102 -2.1379 -2.1379 -1.8465 -1.8465 -1.6730 -1.6730 9.9659 9.9659 13.0032 13.0032 14.7987 14.7987 15.7753 15.7753 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8283 0.8845 ( 4090 PWs) bands (ev): -41.8503 -41.8503 -21.9428 -21.9428 -20.8253 -20.8253 -6.1401 -6.1401 -3.2014 -3.2014 -2.3896 -2.3896 -2.3420 -2.3420 -1.9983 -1.9983 -1.5527 -1.5527 10.2324 10.2324 12.7965 12.7965 15.1921 15.1921 15.3018 15.3018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8283 1.0697 ( 4088 PWs) bands (ev): -41.8496 -41.8496 -21.9056 -21.9056 -20.8587 -20.8587 -6.0075 -6.0075 -3.3392 -3.3392 -2.4760 -2.4760 -2.3687 -2.3687 -2.1276 -2.1276 -1.4144 -1.4144 10.7171 10.7171 12.5708 12.5708 14.7534 14.7534 15.3461 15.3461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8283-0.5972 ( 4074 PWs) bands (ev): -41.8479 -41.8479 -21.8727 -21.8727 -20.8622 -20.8622 -5.9335 -5.9335 -3.5228 -3.5228 -2.6276 -2.6276 -2.3341 -2.3341 -2.1786 -2.1786 -1.3636 -1.3636 11.3175 11.3175 12.5488 12.5488 14.0789 14.0789 15.2732 15.2732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8283-0.4120 ( 4075 PWs) bands (ev): -41.8457 -41.8457 -21.8579 -21.8579 -20.8330 -20.8330 -5.9541 -5.9541 -3.5440 -3.5440 -2.7207 -2.7207 -2.4582 -2.4582 -2.1294 -2.1294 -1.4589 -1.4589 11.9832 11.9832 12.7686 12.7686 13.5889 13.5889 14.8615 14.8615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8283-0.2268 ( 4093 PWs) bands (ev): -41.8440 -41.8440 -21.8663 -21.8663 -20.7831 -20.7831 -6.0538 -6.0538 -3.3864 -3.3864 -2.7203 -2.7203 -2.6595 -2.6595 -2.0873 -2.0873 -1.6249 -1.6249 12.5715 12.5715 12.7544 12.7544 13.9024 13.9024 14.1583 14.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8283-0.0416 ( 4094 PWs) bands (ev): -41.8434 -41.8434 -21.8931 -21.8931 -20.7328 -20.7328 -6.1849 -6.1849 -3.2912 -3.2912 -2.7103 -2.7103 -2.5547 -2.5547 -2.2074 -2.2074 -1.6691 -1.6691 12.0430 12.0430 13.3597 13.3597 13.6917 13.6917 14.6162 14.6162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8283 0.1436 ( 4102 PWs) bands (ev): -41.8440 -41.8440 -21.9279 -21.9279 -20.7015 -20.7015 -6.2997 -6.2997 -3.4376 -3.4376 -2.4512 -2.4512 -2.3286 -2.3286 -2.3004 -2.3004 -1.6429 -1.6429 11.3114 11.3114 12.9130 12.9130 14.4237 14.4237 15.3643 15.3643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9943 0.2466 ( 4098 PWs) bands (ev): -41.8458 -41.8458 -21.9318 -21.9318 -20.7364 -20.7364 -6.2555 -6.2555 -3.3762 -3.3762 -2.4203 -2.4203 -2.3987 -2.3987 -2.1330 -2.1330 -1.6480 -1.6480 10.8934 10.8934 13.2134 13.2134 14.4402 14.4402 15.3143 15.3143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9943 0.4318 ( 4094 PWs) bands (ev): -41.8496 -41.8496 -21.9688 -21.9688 -20.7757 -20.7757 -6.2717 -6.2717 -3.3054 -3.3054 -2.4102 -2.4102 -2.1379 -2.1379 -1.8465 -1.8465 -1.6730 -1.6730 9.9659 9.9659 13.0032 13.0032 14.7987 14.7987 15.7753 15.7753 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9943 0.6171 ( 4097 PWs) bands (ev): -41.8535 -41.8535 -21.9896 -21.9896 -20.8358 -20.8358 -6.2225 -6.2225 -3.1181 -3.1181 -2.3930 -2.3930 -1.9745 -1.9745 -1.8053 -1.8053 -1.5891 -1.5891 9.4280 9.4280 12.6108 12.6108 15.2396 15.2396 15.7372 15.7372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9943 0.8023 ( 4084 PWs) bands (ev): -41.8559 -41.8559 -21.9858 -21.9858 -20.8945 -20.8945 -6.1191 -6.1191 -2.9405 -2.9405 -2.4149 -2.4149 -2.0780 -2.0780 -1.7555 -1.7555 -1.5021 -1.5021 9.3293 9.3293 12.2176 12.2176 15.4225 15.4225 15.9087 15.9087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9943 0.9875 ( 4080 PWs) bands (ev): -41.8559 -41.8559 -21.9583 -21.9583 -20.9302 -20.9302 -5.9992 -5.9992 -2.9839 -2.9839 -2.4362 -2.4362 -2.1911 -2.1911 -1.8709 -1.8709 -1.3693 -1.3693 9.5935 9.5935 12.0163 12.0163 15.1721 15.1721 16.2554 16.2554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9943-0.6795 ( 4096 PWs) bands (ev): -41.8535 -41.8535 -21.9185 -21.9185 -20.9287 -20.9287 -5.9168 -5.9168 -3.1765 -3.1765 -2.5690 -2.5690 -2.2089 -2.2089 -2.0020 -2.0020 -1.3274 -1.3274 10.1040 10.1040 12.0969 12.0969 14.9450 14.9450 15.9906 15.9906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9943-0.4942 ( 4092 PWs) bands (ev): -41.8496 -41.8496 -21.8822 -21.8822 -20.8893 -20.8893 -5.9117 -5.9117 -3.2979 -3.2979 -2.7434 -2.7434 -2.3666 -2.3666 -1.9896 -1.9896 -1.4415 -1.4415 10.7909 10.7909 12.4585 12.4585 14.5869 14.5869 15.4175 15.4175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9943-0.3090 ( 4089 PWs) bands (ev): -41.8457 -41.8457 -21.8629 -21.8629 -20.8272 -20.8272 -5.9796 -5.9796 -3.2550 -3.2550 -2.8887 -2.8887 -2.6012 -2.6012 -1.9163 -1.9163 -1.6644 -1.6644 11.6386 11.6386 12.9640 12.9640 14.0514 14.0514 14.7441 14.7441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9943-0.1238 ( 4088 PWs) bands (ev): -41.8434 -41.8434 -21.8670 -21.8670 -20.7672 -20.7672 -6.0832 -6.0832 -3.0975 -3.0975 -3.0232 -3.0232 -2.6909 -2.6909 -2.0112 -2.0112 -1.7368 -1.7368 12.6309 12.6309 13.1706 13.1706 13.3935 13.3935 14.3427 14.3427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9943 0.0614 ( 4094 PWs) bands (ev): -41.8434 -41.8434 -21.8931 -21.8931 -20.7328 -20.7328 -6.1849 -6.1849 -3.2912 -3.2912 -2.7103 -2.7103 -2.5547 -2.5547 -2.2074 -2.2074 -1.6691 -1.6691 12.0430 12.0430 13.3597 13.3597 13.6917 13.6917 14.6162 14.6163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1602 0.1644 ( 4080 PWs) bands (ev): -41.8457 -41.8457 -21.8968 -21.8968 -20.7826 -20.7826 -6.1132 -6.1132 -3.3690 -3.3690 -2.5688 -2.5688 -2.4849 -2.4849 -2.1575 -2.1575 -1.5835 -1.5835 11.3807 11.3807 13.2053 13.2053 14.3566 14.3566 14.6149 14.6149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1602 0.3496 ( 4090 PWs) bands (ev): -41.8503 -41.8503 -21.9428 -21.9428 -20.8253 -20.8253 -6.1401 -6.1401 -3.2014 -3.2014 -2.3896 -2.3896 -2.3420 -2.3420 -1.9983 -1.9983 -1.5527 -1.5527 10.2324 10.2324 12.7965 12.7965 15.1921 15.1921 15.3018 15.3018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1602 0.5349 ( 4084 PWs) bands (ev): -41.8559 -41.8559 -21.9858 -21.9858 -20.8945 -20.8945 -6.1191 -6.1191 -2.9405 -2.9405 -2.4149 -2.4149 -2.0780 -2.0780 -1.7555 -1.7555 -1.5021 -1.5021 9.3293 9.3293 12.2176 12.2176 15.4225 15.4225 15.9087 15.9087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1602 0.7201 ( 4084 PWs) bands (ev): -41.8604 -41.8604 -22.0090 -22.0090 -20.9643 -20.9643 -6.0508 -6.0508 -2.7446 -2.7446 -2.4179 -2.4179 -1.9270 -1.9270 -1.5929 -1.5929 -1.4192 -1.4192 8.8011 8.8011 11.6886 11.6886 15.2922 15.2922 16.5415 16.5415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1602 0.9053 ( 4080 PWs) bands (ev): -41.8621 -41.8621 -22.0038 -22.0038 -21.0086 -21.0086 -5.9597 -5.9597 -2.7927 -2.7927 -2.3021 -2.3021 -1.9826 -1.9826 -1.5553 -1.5553 -1.3266 -1.3266 8.7148 8.7148 11.4225 11.4225 15.1281 15.1281 16.9962 16.9962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1602-0.7617 ( 4081 PWs) bands (ev): -41.8604 -41.8604 -21.9732 -21.9732 -21.0105 -21.0105 -5.8876 -5.8876 -2.8976 -2.8976 -2.4080 -2.4080 -2.0463 -2.0463 -1.6748 -1.6748 -1.2868 -1.2868 9.0449 9.0449 11.5128 11.5128 15.0500 15.0500 16.8082 16.8082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1602-0.5764 ( 4072 PWs) bands (ev): -41.8558 -41.8558 -21.9288 -21.9288 -20.9685 -20.9685 -5.8695 -5.8695 -2.9660 -2.9660 -2.6993 -2.6993 -2.1895 -2.1895 -1.7581 -1.7581 -1.3950 -1.3950 9.7044 9.7044 11.9110 11.9110 14.9950 14.9950 16.1974 16.1974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1602-0.3912 ( 4088 PWs) bands (ev): -41.8503 -41.8503 -21.8869 -21.8869 -20.8982 -20.8982 -5.9088 -5.9088 -3.0312 -3.0312 -2.9429 -2.9429 -2.4174 -2.4174 -1.7886 -1.7886 -1.5899 -1.5899 10.5940 10.5940 12.4614 12.4614 14.7184 14.7184 15.4759 15.4759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1602-0.2060 ( 4089 PWs) bands (ev): -41.8457 -41.8457 -21.8629 -21.8629 -20.8272 -20.8272 -5.9796 -5.9796 -3.2550 -3.2550 -2.8887 -2.8887 -2.6012 -2.6012 -1.9163 -1.9163 -1.6644 -1.6644 11.6386 11.6386 12.9640 12.9640 14.0514 14.0514 14.7441 14.7441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1602-0.0208 ( 4093 PWs) bands (ev): -41.8440 -41.8440 -21.8663 -21.8663 -20.7831 -20.7831 -6.0538 -6.0538 -3.3864 -3.3864 -2.7203 -2.7203 -2.6595 -2.6595 -2.0873 -2.0873 -1.6249 -1.6249 12.5715 12.5715 12.7544 12.7544 13.9024 13.9024 14.1583 14.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.3262 0.0822 ( 4078 PWs) bands (ev): -41.8457 -41.8457 -21.8668 -21.8668 -20.8215 -20.8215 -5.9885 -5.9885 -3.5601 -3.5601 -2.6333 -2.6333 -2.4458 -2.4458 -2.1844 -2.1844 -1.4477 -1.4477 11.9575 11.9575 12.8313 12.8313 13.6046 13.6046 14.8324 14.8324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.3262 0.2674 ( 4088 PWs) bands (ev): -41.8496 -41.8496 -21.9056 -21.9056 -20.8587 -20.8587 -6.0075 -6.0075 -3.3392 -3.3392 -2.4760 -2.4760 -2.3687 -2.3687 -2.1276 -2.1276 -1.4144 -1.4144 10.7171 10.7171 12.5708 12.5708 14.7534 14.7534 15.3461 15.3461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.3262 0.4526 ( 4080 PWs) bands (ev): -41.8559 -41.8559 -21.9583 -21.9583 -20.9302 -20.9302 -5.9992 -5.9992 -2.9839 -2.9839 -2.4362 -2.4362 -2.1911 -2.1911 -1.8709 -1.8709 -1.3693 -1.3693 9.5935 9.5935 12.0163 12.0163 15.1721 15.1721 16.2554 16.2554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.3262 0.6379 ( 4080 PWs) bands (ev): -41.8621 -41.8621 -22.0038 -22.0038 -21.0086 -21.0086 -5.9597 -5.9597 -2.7927 -2.7927 -2.3021 -2.3021 -1.9826 -1.9826 -1.5553 -1.5553 -1.3266 -1.3266 8.7148 8.7148 11.4225 11.4225 15.1281 15.1281 16.9962 16.9962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3262 0.8231 ( 4079 PWs) bands (ev): -41.8660 -41.8660 -22.0253 -22.0253 -21.0644 -21.0644 -5.9032 -5.9032 -2.8456 -2.8456 -2.0534 -2.0534 -1.8710 -1.8710 -1.3542 -1.3542 -1.2907 -1.2907 8.2344 8.2344 11.0331 11.0331 14.9903 14.9903 17.6483 17.6483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.3262-0.8439 ( 4071 PWs) bands (ev): -41.8660 -41.8660 -22.0159 -22.0159 -21.0765 -21.0765 -5.8574 -5.8574 -2.9027 -2.9027 -2.0325 -2.0325 -1.9035 -1.9035 -1.3763 -1.3763 -1.2576 -1.2576 8.2745 8.2745 11.0123 11.0123 14.9388 14.9388 17.6774 17.6776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3262-0.6587 ( 4070 PWs) bands (ev): -41.8621 -41.8621 -21.9795 -21.9795 -21.0400 -21.0400 -5.8457 -5.8457 -2.9089 -2.9089 -2.3469 -2.3469 -2.0037 -2.0037 -1.5182 -1.5182 -1.3228 -1.3228 8.8146 8.8146 11.3575 11.3575 14.9911 14.9911 17.0004 17.0004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.3262-0.4734 ( 4072 PWs) bands (ev): -41.8558 -41.8558 -21.9288 -21.9288 -20.9685 -20.9685 -5.8695 -5.8695 -2.9660 -2.9660 -2.6993 -2.6993 -2.1895 -2.1895 -1.7581 -1.7581 -1.3950 -1.3950 9.7044 9.7044 11.9110 11.9110 14.9950 14.9950 16.1974 16.1974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.3262-0.2882 ( 4092 PWs) bands (ev): -41.8496 -41.8496 -21.8822 -21.8822 -20.8893 -20.8893 -5.9117 -5.9117 -3.2979 -3.2979 -2.7434 -2.7434 -2.3666 -2.3666 -1.9896 -1.9896 -1.4415 -1.4415 10.7909 10.7909 12.4585 12.4585 14.5869 14.5869 15.4175 15.4175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.3262-0.1030 ( 4075 PWs) bands (ev): -41.8457 -41.8457 -21.8579 -21.8579 -20.8330 -20.8330 -5.9541 -5.9541 -3.5440 -3.5440 -2.7207 -2.7207 -2.4582 -2.4582 -2.1294 -2.1294 -1.4589 -1.4589 11.9832 11.9832 12.7686 12.7686 13.5889 13.5889 14.8615 14.8615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1675 0.8221 ( 4102 PWs) bands (ev): -41.8457 -41.8457 -21.8549 -21.8549 -20.8367 -20.8367 -5.9381 -5.9381 -3.6585 -3.6585 -2.6756 -2.6756 -2.3802 -2.3802 -2.2103 -2.2103 -1.3780 -1.3780 12.4467 12.4467 12.7255 12.7255 12.9023 12.9023 15.0569 15.0569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1675 1.0073 ( 4074 PWs) bands (ev): -41.8479 -41.8479 -21.8727 -21.8727 -20.8622 -20.8622 -5.9335 -5.9335 -3.5228 -3.5228 -2.6276 -2.6276 -2.3341 -2.3341 -2.1786 -2.1786 -1.3636 -1.3636 11.3175 11.3175 12.5488 12.5488 14.0789 14.0789 15.2732 15.2732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1675 1.1925 ( 4096 PWs) bands (ev): -41.8535 -41.8535 -21.9185 -21.9185 -20.9287 -20.9287 -5.9168 -5.9168 -3.1765 -3.1765 -2.5690 -2.5690 -2.2089 -2.2089 -2.0020 -2.0020 -1.3274 -1.3274 10.1040 10.1040 12.0969 12.0969 14.9450 14.9450 15.9906 15.9906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1675 1.3778 ( 4081 PWs) bands (ev): -41.8604 -41.8604 -21.9732 -21.9732 -21.0105 -21.0105 -5.8876 -5.8876 -2.8976 -2.8976 -2.4080 -2.4080 -2.0463 -2.0463 -1.6748 -1.6748 -1.2868 -1.2868 9.0449 9.0449 11.5128 11.5128 15.0500 15.0500 16.8082 16.8082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1675 1.5630 ( 4071 PWs) bands (ev): -41.8660 -41.8660 -22.0159 -22.0159 -21.0765 -21.0765 -5.8574 -5.8574 -2.9027 -2.9027 -2.0325 -2.0325 -1.9035 -1.9035 -1.3763 -1.3763 -1.2576 -1.2576 8.2745 8.2745 11.0123 11.0123 14.9388 14.9388 17.6774 17.6775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1675-0.1040 ( 4058 PWs) bands (ev): -41.8681 -41.8681 -22.0319 -22.0319 -21.1017 -21.1017 -5.8444 -5.8444 -2.9286 -2.9286 -1.8694 -1.8694 -1.8294 -1.8294 -1.2752 -1.2752 -1.2320 -1.2320 7.9843 7.9843 10.8147 10.8147 14.8774 14.8774 18.1803 18.1814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 3.2678 ev ! total energy = -113.81334598 Ry Harris-Foulkes estimate = -113.81334598 Ry estimated scf accuracy < 4.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -60.77429526 Ry hartree contribution = 38.00494703 Ry xc contribution = -23.70213273 Ry ewald contribution = -67.34186501 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file LiHF2.save init_run : 10.89s CPU 11.17s WALL ( 1 calls) electrons : 235.76s CPU 242.39s WALL ( 1 calls) Called by init_run: wfcinit : 10.77s CPU 10.97s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 201.51s CPU 207.63s WALL ( 7 calls) sum_band : 34.14s CPU 34.47s WALL ( 7 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.04s CPU 0.03s WALL ( 8 calls) newd : 0.03s CPU 0.04s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.45s WALL ( 7560 calls) cegterg : 198.28s CPU 201.04s WALL ( 3528 calls) Called by sum_band: sum_band:bec : 0.76s CPU 0.72s WALL ( 3528 calls) addusdens : 0.02s CPU 0.02s WALL ( 7 calls) Called by *egterg: h_psi : 171.12s CPU 173.25s WALL ( 13092 calls) s_psi : 1.22s CPU 1.29s WALL ( 13092 calls) g_psi : 0.22s CPU 0.22s WALL ( 9060 calls) cdiaghg : 27.40s CPU 28.01s WALL ( 12588 calls) cegterg:over : 2.80s CPU 2.85s WALL ( 9060 calls) cegterg:upda : 2.28s CPU 2.18s WALL ( 9060 calls) cegterg:last : 1.05s CPU 1.05s WALL ( 3528 calls) cdiaghg:chol : 1.58s CPU 1.59s WALL ( 12588 calls) cdiaghg:inve : 0.34s CPU 0.33s WALL ( 12588 calls) cdiaghg:para : 1.75s CPU 2.02s WALL ( 25176 calls) Called by h_psi: h_psi:vloc : 167.24s CPU 169.57s WALL ( 13092 calls) h_psi:vnl : 3.76s CPU 3.58s WALL ( 13092 calls) add_vuspsi : 1.49s CPU 1.49s WALL ( 13092 calls) General routines calbec : 2.85s CPU 2.69s WALL ( 16620 calls) fft : 0.05s CPU 0.05s WALL ( 148 calls) fftw : 187.85s CPU 190.44s WALL ( 1177320 calls) Parallel routines fft_scatter : 50.26s CPU 51.29s WALL ( 1177468 calls) PWSCF : 4m18.68s CPU 4m41.20s WALL This run was terminated on: 18: 1:15 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=