Program PWSCF v.5.1.1 starts on 9Oct2015 at 15:24:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 33 28 8 721 539 97 Max 34 29 9 726 550 101 Sum 1627 1345 431 34751 26165 4805 bravais-lattice index = 14 lattice parameter (alat) = 8.0162 a.u. unit-cell volume = 353.6093 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.016230 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.656110 celldm(5)= -0.195150 celldm(6)= -0.148739 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.148739 0.988876 0.000000 ) a(3) = ( -0.195150 -0.692844 0.694179 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.150412 0.431247 ) b(2) = ( 0.000000 1.011249 1.009304 ) b(3) = ( 0.000000 0.000000 1.440552 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /home/autes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Na 9.00 22.98980 Na( 1.00) N 5.00 14.00670 N( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 284 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0017637 k( 2) = ( 0.0000000 0.0000000 0.1600613), wk = 0.0035273 k( 3) = ( 0.0000000 0.0000000 0.3201226), wk = 0.0035273 k( 4) = ( 0.0000000 0.0000000 0.4801839), wk = 0.0035273 k( 5) = ( 0.0000000 0.0000000 0.6402452), wk = 0.0035273 k( 6) = ( 0.0000000 0.1123610 0.1121449), wk = 0.0035273 k( 7) = ( 0.0000000 0.1123610 0.2722062), wk = 0.0035273 k( 8) = ( 0.0000000 0.1123610 0.4322675), wk = 0.0035273 k( 9) = ( 0.0000000 0.1123610 0.5923288), wk = 0.0035273 k( 10) = ( 0.0000000 0.1123610 0.7523901), wk = 0.0035273 k( 11) = ( 0.0000000 0.1123610 -0.5281003), wk = 0.0035273 k( 12) = ( 0.0000000 0.1123610 -0.3680390), wk = 0.0035273 k( 13) = ( 0.0000000 0.1123610 -0.2079777), wk = 0.0035273 k( 14) = ( 0.0000000 0.1123610 -0.0479164), wk = 0.0035273 k( 15) = ( 0.0000000 0.2247219 0.2242898), wk = 0.0035273 k( 16) = ( 0.0000000 0.2247219 0.3843511), wk = 0.0035273 k( 17) = ( 0.0000000 0.2247219 0.5444124), wk = 0.0035273 k( 18) = ( 0.0000000 0.2247219 0.7044737), wk = 0.0035273 k( 19) = ( 0.0000000 0.2247219 0.8645350), wk = 0.0035273 k( 20) = ( 0.0000000 0.2247219 -0.4159553), wk = 0.0035273 k( 21) = ( 0.0000000 0.2247219 -0.2558940), wk = 0.0035273 k( 22) = ( 0.0000000 0.2247219 -0.0958327), wk = 0.0035273 k( 23) = ( 0.0000000 0.2247219 0.0642286), wk = 0.0035273 k( 24) = ( 0.0000000 0.3370829 0.3364348), wk = 0.0035273 k( 25) = ( 0.0000000 0.3370829 0.4964961), wk = 0.0035273 k( 26) = ( 0.0000000 0.3370829 0.6565574), wk = 0.0035273 k( 27) = ( 0.0000000 0.3370829 0.8166187), wk = 0.0035273 k( 28) = ( 0.0000000 0.3370829 0.9766800), wk = 0.0035273 k( 29) = ( 0.0000000 0.3370829 -0.3038104), wk = 0.0035273 k( 30) = ( 0.0000000 0.3370829 -0.1437491), wk = 0.0035273 k( 31) = ( 0.0000000 0.3370829 0.0163122), wk = 0.0035273 k( 32) = ( 0.0000000 0.3370829 0.1763735), wk = 0.0035273 k( 33) = ( 0.0000000 0.4494439 0.4485797), wk = 0.0035273 k( 34) = ( 0.0000000 0.4494439 0.6086410), wk = 0.0035273 k( 35) = ( 0.0000000 0.4494439 0.7687023), wk = 0.0035273 k( 36) = ( 0.0000000 0.4494439 0.9287636), wk = 0.0035273 k( 37) = ( 0.0000000 0.4494439 1.0888249), wk = 0.0035273 k( 38) = ( 0.0000000 0.4494439 -0.1916655), wk = 0.0035273 k( 39) = ( 0.0000000 0.4494439 -0.0316042), wk = 0.0035273 k( 40) = ( 0.0000000 0.4494439 0.1284571), wk = 0.0035273 k( 41) = ( 0.0000000 0.4494439 0.2885184), wk = 0.0035273 k( 42) = ( 0.1428571 0.0214875 0.0616068), wk = 0.0035273 k( 43) = ( 0.1428571 0.0214875 0.2216681), wk = 0.0035273 k( 44) = ( 0.1428571 0.0214875 0.3817293), wk = 0.0035273 k( 45) = ( 0.1428571 0.0214875 0.5417906), wk = 0.0035273 k( 46) = ( 0.1428571 0.0214875 0.7018519), wk = 0.0035273 k( 47) = ( 0.1428571 0.0214875 -0.5786384), wk = 0.0035273 k( 48) = ( 0.1428571 0.0214875 -0.4185771), wk = 0.0035273 k( 49) = ( 0.1428571 0.0214875 -0.2585158), wk = 0.0035273 k( 50) = ( 0.1428571 0.0214875 -0.0984545), wk = 0.0035273 k( 51) = ( 0.1428571 0.1338484 0.1737517), wk = 0.0035273 k( 52) = ( 0.1428571 0.1338484 0.3338130), wk = 0.0035273 k( 53) = ( 0.1428571 0.1338484 0.4938743), wk = 0.0035273 k( 54) = ( 0.1428571 0.1338484 0.6539356), wk = 0.0035273 k( 55) = ( 0.1428571 0.1338484 0.8139969), wk = 0.0035273 k( 56) = ( 0.1428571 0.1338484 -0.4664935), wk = 0.0035273 k( 57) = ( 0.1428571 0.1338484 -0.3064322), wk = 0.0035273 k( 58) = ( 0.1428571 0.1338484 -0.1463709), wk = 0.0035273 k( 59) = ( 0.1428571 0.1338484 0.0136904), wk = 0.0035273 k( 60) = ( 0.1428571 0.2462094 0.2858966), wk = 0.0035273 k( 61) = ( 0.1428571 0.2462094 0.4459579), wk = 0.0035273 k( 62) = ( 0.1428571 0.2462094 0.6060192), wk = 0.0035273 k( 63) = ( 0.1428571 0.2462094 0.7660805), wk = 0.0035273 k( 64) = ( 0.1428571 0.2462094 0.9261418), wk = 0.0035273 k( 65) = ( 0.1428571 0.2462094 -0.3543486), wk = 0.0035273 k( 66) = ( 0.1428571 0.2462094 -0.1942873), wk = 0.0035273 k( 67) = ( 0.1428571 0.2462094 -0.0342260), wk = 0.0035273 k( 68) = ( 0.1428571 0.2462094 0.1258353), wk = 0.0035273 k( 69) = ( 0.1428571 0.3585704 0.3980415), wk = 0.0035273 k( 70) = ( 0.1428571 0.3585704 0.5581028), wk = 0.0035273 k( 71) = ( 0.1428571 0.3585704 0.7181641), wk = 0.0035273 k( 72) = ( 0.1428571 0.3585704 0.8782254), wk = 0.0035273 k( 73) = ( 0.1428571 0.3585704 1.0382867), wk = 0.0035273 k( 74) = ( 0.1428571 0.3585704 -0.2422036), wk = 0.0035273 k( 75) = ( 0.1428571 0.3585704 -0.0821423), wk = 0.0035273 k( 76) = ( 0.1428571 0.3585704 0.0779189), wk = 0.0035273 k( 77) = ( 0.1428571 0.3585704 0.2379802), wk = 0.0035273 k( 78) = ( 0.1428571 0.4709313 0.5101865), wk = 0.0035273 k( 79) = ( 0.1428571 0.4709313 0.6702478), wk = 0.0035273 k( 80) = ( 0.1428571 0.4709313 0.8303090), wk = 0.0035273 k( 81) = ( 0.1428571 0.4709313 0.9903703), wk = 0.0035273 k( 82) = ( 0.1428571 0.4709313 1.1504316), wk = 0.0035273 k( 83) = ( 0.1428571 0.4709313 -0.1300587), wk = 0.0035273 k( 84) = ( 0.1428571 0.4709313 0.0300026), wk = 0.0035273 k( 85) = ( 0.1428571 0.4709313 0.1900639), wk = 0.0035273 k( 86) = ( 0.1428571 0.4709313 0.3501252), wk = 0.0035273 k( 87) = ( 0.1428571 -0.4279564 -0.3869729), wk = 0.0035273 k( 88) = ( 0.1428571 -0.4279564 -0.2269116), wk = 0.0035273 k( 89) = ( 0.1428571 -0.4279564 -0.0668503), wk = 0.0035273 k( 90) = ( 0.1428571 -0.4279564 0.0932109), wk = 0.0035273 k( 91) = ( 0.1428571 -0.4279564 0.2532722), wk = 0.0035273 k( 92) = ( 0.1428571 -0.4279564 -1.0272181), wk = 0.0035273 k( 93) = ( 0.1428571 -0.4279564 -0.8671568), wk = 0.0035273 k( 94) = ( 0.1428571 -0.4279564 -0.7070955), wk = 0.0035273 k( 95) = ( 0.1428571 -0.4279564 -0.5470342), wk = 0.0035273 k( 96) = ( 0.1428571 -0.3155954 -0.2748280), wk = 0.0035273 k( 97) = ( 0.1428571 -0.3155954 -0.1147667), wk = 0.0035273 k( 98) = ( 0.1428571 -0.3155954 0.0452946), wk = 0.0035273 k( 99) = ( 0.1428571 -0.3155954 0.2053559), wk = 0.0035273 k( 100) = ( 0.1428571 -0.3155954 0.3654172), wk = 0.0035273 k( 101) = ( 0.1428571 -0.3155954 -0.9150732), wk = 0.0035273 k( 102) = ( 0.1428571 -0.3155954 -0.7550119), wk = 0.0035273 k( 103) = ( 0.1428571 -0.3155954 -0.5949506), wk = 0.0035273 k( 104) = ( 0.1428571 -0.3155954 -0.4348893), wk = 0.0035273 k( 105) = ( 0.1428571 -0.2032344 -0.1626831), wk = 0.0035273 k( 106) = ( 0.1428571 -0.2032344 -0.0026218), wk = 0.0035273 k( 107) = ( 0.1428571 -0.2032344 0.1574395), wk = 0.0035273 k( 108) = ( 0.1428571 -0.2032344 0.3175008), wk = 0.0035273 k( 109) = ( 0.1428571 -0.2032344 0.4775621), wk = 0.0035273 k( 110) = ( 0.1428571 -0.2032344 -0.8029283), wk = 0.0035273 k( 111) = ( 0.1428571 -0.2032344 -0.6428670), wk = 0.0035273 k( 112) = ( 0.1428571 -0.2032344 -0.4828057), wk = 0.0035273 k( 113) = ( 0.1428571 -0.2032344 -0.3227444), wk = 0.0035273 k( 114) = ( 0.1428571 -0.0908735 -0.0505382), wk = 0.0035273 k( 115) = ( 0.1428571 -0.0908735 0.1095231), wk = 0.0035273 k( 116) = ( 0.1428571 -0.0908735 0.2695844), wk = 0.0035273 k( 117) = ( 0.1428571 -0.0908735 0.4296457), wk = 0.0035273 k( 118) = ( 0.1428571 -0.0908735 0.5897070), wk = 0.0035273 k( 119) = ( 0.1428571 -0.0908735 -0.6907833), wk = 0.0035273 k( 120) = ( 0.1428571 -0.0908735 -0.5307220), wk = 0.0035273 k( 121) = ( 0.1428571 -0.0908735 -0.3706608), wk = 0.0035273 k( 122) = ( 0.1428571 -0.0908735 -0.2105995), wk = 0.0035273 k( 123) = ( 0.2857143 0.0429750 0.1232135), wk = 0.0035273 k( 124) = ( 0.2857143 0.0429750 0.2832748), wk = 0.0035273 k( 125) = ( 0.2857143 0.0429750 0.4433361), wk = 0.0035273 k( 126) = ( 0.2857143 0.0429750 0.6033974), wk = 0.0035273 k( 127) = ( 0.2857143 0.0429750 0.7634587), wk = 0.0035273 k( 128) = ( 0.2857143 0.0429750 -0.5170317), wk = 0.0035273 k( 129) = ( 0.2857143 0.0429750 -0.3569704), wk = 0.0035273 k( 130) = ( 0.2857143 0.0429750 -0.1969091), wk = 0.0035273 k( 131) = ( 0.2857143 0.0429750 -0.0368478), wk = 0.0035273 k( 132) = ( 0.2857143 0.1553359 0.2353584), wk = 0.0035273 k( 133) = ( 0.2857143 0.1553359 0.3954197), wk = 0.0035273 k( 134) = ( 0.2857143 0.1553359 0.5554810), wk = 0.0035273 k( 135) = ( 0.2857143 0.1553359 0.7155423), wk = 0.0035273 k( 136) = ( 0.2857143 0.1553359 0.8756036), wk = 0.0035273 k( 137) = ( 0.2857143 0.1553359 -0.4048867), wk = 0.0035273 k( 138) = ( 0.2857143 0.1553359 -0.2448254), wk = 0.0035273 k( 139) = ( 0.2857143 0.1553359 -0.0847641), wk = 0.0035273 k( 140) = ( 0.2857143 0.1553359 0.0752972), wk = 0.0035273 k( 141) = ( 0.2857143 0.2676969 0.3475034), wk = 0.0035273 k( 142) = ( 0.2857143 0.2676969 0.5075647), wk = 0.0035273 k( 143) = ( 0.2857143 0.2676969 0.6676260), wk = 0.0035273 k( 144) = ( 0.2857143 0.2676969 0.8276873), wk = 0.0035273 k( 145) = ( 0.2857143 0.2676969 0.9877485), wk = 0.0035273 k( 146) = ( 0.2857143 0.2676969 -0.2927418), wk = 0.0035273 k( 147) = ( 0.2857143 0.2676969 -0.1326805), wk = 0.0035273 k( 148) = ( 0.2857143 0.2676969 0.0273808), wk = 0.0035273 k( 149) = ( 0.2857143 0.2676969 0.1874421), wk = 0.0035273 k( 150) = ( 0.2857143 0.3800578 0.4596483), wk = 0.0035273 k( 151) = ( 0.2857143 0.3800578 0.6197096), wk = 0.0035273 k( 152) = ( 0.2857143 0.3800578 0.7797709), wk = 0.0035273 k( 153) = ( 0.2857143 0.3800578 0.9398322), wk = 0.0035273 k( 154) = ( 0.2857143 0.3800578 1.0998935), wk = 0.0035273 k( 155) = ( 0.2857143 0.3800578 -0.1805969), wk = 0.0035273 k( 156) = ( 0.2857143 0.3800578 -0.0205356), wk = 0.0035273 k( 157) = ( 0.2857143 0.3800578 0.1395257), wk = 0.0035273 k( 158) = ( 0.2857143 0.3800578 0.2995870), wk = 0.0035273 k( 159) = ( 0.2857143 0.4924188 0.5717932), wk = 0.0035273 k( 160) = ( 0.2857143 0.4924188 0.7318545), wk = 0.0035273 k( 161) = ( 0.2857143 0.4924188 0.8919158), wk = 0.0035273 k( 162) = ( 0.2857143 0.4924188 1.0519771), wk = 0.0035273 k( 163) = ( 0.2857143 0.4924188 1.2120384), wk = 0.0035273 k( 164) = ( 0.2857143 0.4924188 -0.0684520), wk = 0.0035273 k( 165) = ( 0.2857143 0.4924188 0.0916093), wk = 0.0035273 k( 166) = ( 0.2857143 0.4924188 0.2516706), wk = 0.0035273 k( 167) = ( 0.2857143 0.4924188 0.4117319), wk = 0.0035273 k( 168) = ( 0.2857143 -0.4064689 -0.3253662), wk = 0.0035273 k( 169) = ( 0.2857143 -0.4064689 -0.1653049), wk = 0.0035273 k( 170) = ( 0.2857143 -0.4064689 -0.0052436), wk = 0.0035273 k( 171) = ( 0.2857143 -0.4064689 0.1548177), wk = 0.0035273 k( 172) = ( 0.2857143 -0.4064689 0.3148790), wk = 0.0035273 k( 173) = ( 0.2857143 -0.4064689 -0.9656114), wk = 0.0035273 k( 174) = ( 0.2857143 -0.4064689 -0.8055501), wk = 0.0035273 k( 175) = ( 0.2857143 -0.4064689 -0.6454888), wk = 0.0035273 k( 176) = ( 0.2857143 -0.4064689 -0.4854275), wk = 0.0035273 k( 177) = ( 0.2857143 -0.2941079 -0.2132213), wk = 0.0035273 k( 178) = ( 0.2857143 -0.2941079 -0.0531600), wk = 0.0035273 k( 179) = ( 0.2857143 -0.2941079 0.1069013), wk = 0.0035273 k( 180) = ( 0.2857143 -0.2941079 0.2669626), wk = 0.0035273 k( 181) = ( 0.2857143 -0.2941079 0.4270239), wk = 0.0035273 k( 182) = ( 0.2857143 -0.2941079 -0.8534664), wk = 0.0035273 k( 183) = ( 0.2857143 -0.2941079 -0.6934051), wk = 0.0035273 k( 184) = ( 0.2857143 -0.2941079 -0.5333438), wk = 0.0035273 k( 185) = ( 0.2857143 -0.2941079 -0.3732825), wk = 0.0035273 k( 186) = ( 0.2857143 -0.1817470 -0.1010763), wk = 0.0035273 k( 187) = ( 0.2857143 -0.1817470 0.0589850), wk = 0.0035273 k( 188) = ( 0.2857143 -0.1817470 0.2190463), wk = 0.0035273 k( 189) = ( 0.2857143 -0.1817470 0.3791076), wk = 0.0035273 k( 190) = ( 0.2857143 -0.1817470 0.5391689), wk = 0.0035273 k( 191) = ( 0.2857143 -0.1817470 -0.7413215), wk = 0.0035273 k( 192) = ( 0.2857143 -0.1817470 -0.5812602), wk = 0.0035273 k( 193) = ( 0.2857143 -0.1817470 -0.4211989), wk = 0.0035273 k( 194) = ( 0.2857143 -0.1817470 -0.2611376), wk = 0.0035273 k( 195) = ( 0.2857143 -0.0693860 0.0110686), wk = 0.0035273 k( 196) = ( 0.2857143 -0.0693860 0.1711299), wk = 0.0035273 k( 197) = ( 0.2857143 -0.0693860 0.3311912), wk = 0.0035273 k( 198) = ( 0.2857143 -0.0693860 0.4912525), wk = 0.0035273 k( 199) = ( 0.2857143 -0.0693860 0.6513138), wk = 0.0035273 k( 200) = ( 0.2857143 -0.0693860 -0.6291766), wk = 0.0035273 k( 201) = ( 0.2857143 -0.0693860 -0.4691153), wk = 0.0035273 k( 202) = ( 0.2857143 -0.0693860 -0.3090540), wk = 0.0035273 k( 203) = ( 0.2857143 -0.0693860 -0.1489927), wk = 0.0035273 k( 204) = ( 0.4285714 0.0644624 0.1848203), wk = 0.0035273 k( 205) = ( 0.4285714 0.0644624 0.3448816), wk = 0.0035273 k( 206) = ( 0.4285714 0.0644624 0.5049429), wk = 0.0035273 k( 207) = ( 0.4285714 0.0644624 0.6650042), wk = 0.0035273 k( 208) = ( 0.4285714 0.0644624 0.8250655), wk = 0.0035273 k( 209) = ( 0.4285714 0.0644624 -0.4554249), wk = 0.0035273 k( 210) = ( 0.4285714 0.0644624 -0.2953636), wk = 0.0035273 k( 211) = ( 0.4285714 0.0644624 -0.1353023), wk = 0.0035273 k( 212) = ( 0.4285714 0.0644624 0.0247590), wk = 0.0035273 k( 213) = ( 0.4285714 0.1768234 0.2969652), wk = 0.0035273 k( 214) = ( 0.4285714 0.1768234 0.4570265), wk = 0.0035273 k( 215) = ( 0.4285714 0.1768234 0.6170878), wk = 0.0035273 k( 216) = ( 0.4285714 0.1768234 0.7771491), wk = 0.0035273 k( 217) = ( 0.4285714 0.1768234 0.9372104), wk = 0.0035273 k( 218) = ( 0.4285714 0.1768234 -0.3432800), wk = 0.0035273 k( 219) = ( 0.4285714 0.1768234 -0.1832187), wk = 0.0035273 k( 220) = ( 0.4285714 0.1768234 -0.0231574), wk = 0.0035273 k( 221) = ( 0.4285714 0.1768234 0.1369039), wk = 0.0035273 k( 222) = ( 0.4285714 0.2891844 0.4091101), wk = 0.0035273 k( 223) = ( 0.4285714 0.2891844 0.5691714), wk = 0.0035273 k( 224) = ( 0.4285714 0.2891844 0.7292327), wk = 0.0035273 k( 225) = ( 0.4285714 0.2891844 0.8892940), wk = 0.0035273 k( 226) = ( 0.4285714 0.2891844 1.0493553), wk = 0.0035273 k( 227) = ( 0.4285714 0.2891844 -0.2311350), wk = 0.0035273 k( 228) = ( 0.4285714 0.2891844 -0.0710738), wk = 0.0035273 k( 229) = ( 0.4285714 0.2891844 0.0889875), wk = 0.0035273 k( 230) = ( 0.4285714 0.2891844 0.2490488), wk = 0.0035273 k( 231) = ( 0.4285714 0.4015453 0.5212551), wk = 0.0035273 k( 232) = ( 0.4285714 0.4015453 0.6813164), wk = 0.0035273 k( 233) = ( 0.4285714 0.4015453 0.8413776), wk = 0.0035273 k( 234) = ( 0.4285714 0.4015453 1.0014389), wk = 0.0035273 k( 235) = ( 0.4285714 0.4015453 1.1615002), wk = 0.0035273 k( 236) = ( 0.4285714 0.4015453 -0.1189901), wk = 0.0035273 k( 237) = ( 0.4285714 0.4015453 0.0410712), wk = 0.0035273 k( 238) = ( 0.4285714 0.4015453 0.2011325), wk = 0.0035273 k( 239) = ( 0.4285714 0.4015453 0.3611938), wk = 0.0035273 k( 240) = ( 0.4285714 0.5139063 0.6334000), wk = 0.0035273 k( 241) = ( 0.4285714 0.5139063 0.7934613), wk = 0.0035273 k( 242) = ( 0.4285714 0.5139063 0.9535226), wk = 0.0035273 k( 243) = ( 0.4285714 0.5139063 1.1135839), wk = 0.0035273 k( 244) = ( 0.4285714 0.5139063 1.2736452), wk = 0.0035273 k( 245) = ( 0.4285714 0.5139063 -0.0068452), wk = 0.0035273 k( 246) = ( 0.4285714 0.5139063 0.1532161), wk = 0.0035273 k( 247) = ( 0.4285714 0.5139063 0.3132774), wk = 0.0035273 k( 248) = ( 0.4285714 0.5139063 0.4733387), wk = 0.0035273 k( 249) = ( 0.4285714 -0.3849814 -0.2637594), wk = 0.0035273 k( 250) = ( 0.4285714 -0.3849814 -0.1036981), wk = 0.0035273 k( 251) = ( 0.4285714 -0.3849814 0.0563632), wk = 0.0035273 k( 252) = ( 0.4285714 -0.3849814 0.2164245), wk = 0.0035273 k( 253) = ( 0.4285714 -0.3849814 0.3764858), wk = 0.0035273 k( 254) = ( 0.4285714 -0.3849814 -0.9040046), wk = 0.0035273 k( 255) = ( 0.4285714 -0.3849814 -0.7439433), wk = 0.0035273 k( 256) = ( 0.4285714 -0.3849814 -0.5838820), wk = 0.0035273 k( 257) = ( 0.4285714 -0.3849814 -0.4238207), wk = 0.0035273 k( 258) = ( 0.4285714 -0.2726205 -0.1516145), wk = 0.0035273 k( 259) = ( 0.4285714 -0.2726205 0.0084468), wk = 0.0035273 k( 260) = ( 0.4285714 -0.2726205 0.1685081), wk = 0.0035273 k( 261) = ( 0.4285714 -0.2726205 0.3285694), wk = 0.0035273 k( 262) = ( 0.4285714 -0.2726205 0.4886307), wk = 0.0035273 k( 263) = ( 0.4285714 -0.2726205 -0.7918597), wk = 0.0035273 k( 264) = ( 0.4285714 -0.2726205 -0.6317984), wk = 0.0035273 k( 265) = ( 0.4285714 -0.2726205 -0.4717371), wk = 0.0035273 k( 266) = ( 0.4285714 -0.2726205 -0.3116758), wk = 0.0035273 k( 267) = ( 0.4285714 -0.1602595 -0.0394696), wk = 0.0035273 k( 268) = ( 0.4285714 -0.1602595 0.1205917), wk = 0.0035273 k( 269) = ( 0.4285714 -0.1602595 0.2806530), wk = 0.0035273 k( 270) = ( 0.4285714 -0.1602595 0.4407143), wk = 0.0035273 k( 271) = ( 0.4285714 -0.1602595 0.6007756), wk = 0.0035273 k( 272) = ( 0.4285714 -0.1602595 -0.6797147), wk = 0.0035273 k( 273) = ( 0.4285714 -0.1602595 -0.5196534), wk = 0.0035273 k( 274) = ( 0.4285714 -0.1602595 -0.3595922), wk = 0.0035273 k( 275) = ( 0.4285714 -0.1602595 -0.1995309), wk = 0.0035273 k( 276) = ( 0.4285714 -0.0478985 0.0726754), wk = 0.0035273 k( 277) = ( 0.4285714 -0.0478985 0.2327367), wk = 0.0035273 k( 278) = ( 0.4285714 -0.0478985 0.3927979), wk = 0.0035273 k( 279) = ( 0.4285714 -0.0478985 0.5528592), wk = 0.0035273 k( 280) = ( 0.4285714 -0.0478985 0.7129205), wk = 0.0035273 k( 281) = ( 0.4285714 -0.0478985 -0.5675698), wk = 0.0035273 k( 282) = ( 0.4285714 -0.0478985 -0.4075085), wk = 0.0035273 k( 283) = ( 0.4285714 -0.0478985 -0.2474472), wk = 0.0035273 k( 284) = ( 0.4285714 -0.0478985 -0.0873859), wk = 0.0035273 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0017637 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0035273 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0035273 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0035273 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0035273 k( 6) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0035273 k( 7) = ( 0.0000000 0.1111111 0.1111111), wk = 0.0035273 k( 8) = ( 0.0000000 0.1111111 0.2222222), wk = 0.0035273 k( 9) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0035273 k( 10) = ( 0.0000000 0.1111111 0.4444444), wk = 0.0035273 k( 11) = ( 0.0000000 0.1111111 -0.4444444), wk = 0.0035273 k( 12) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0035273 k( 13) = ( 0.0000000 0.1111111 -0.2222222), wk = 0.0035273 k( 14) = ( 0.0000000 0.1111111 -0.1111111), wk = 0.0035273 k( 15) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0035273 k( 16) = ( 0.0000000 0.2222222 0.1111111), wk = 0.0035273 k( 17) = ( 0.0000000 0.2222222 0.2222222), wk = 0.0035273 k( 18) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0035273 k( 19) = ( 0.0000000 0.2222222 0.4444444), wk = 0.0035273 k( 20) = ( 0.0000000 0.2222222 -0.4444444), wk = 0.0035273 k( 21) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0035273 k( 22) = ( 0.0000000 0.2222222 -0.2222222), wk = 0.0035273 k( 23) = ( 0.0000000 0.2222222 -0.1111111), wk = 0.0035273 k( 24) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0035273 k( 25) = ( 0.0000000 0.3333333 0.1111111), wk = 0.0035273 k( 26) = ( 0.0000000 0.3333333 0.2222222), wk = 0.0035273 k( 27) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0035273 k( 28) = ( 0.0000000 0.3333333 0.4444444), wk = 0.0035273 k( 29) = ( 0.0000000 0.3333333 -0.4444444), wk = 0.0035273 k( 30) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0035273 k( 31) = ( 0.0000000 0.3333333 -0.2222222), wk = 0.0035273 k( 32) = ( 0.0000000 0.3333333 -0.1111111), wk = 0.0035273 k( 33) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0035273 k( 34) = ( 0.0000000 0.4444444 0.1111111), wk = 0.0035273 k( 35) = ( 0.0000000 0.4444444 0.2222222), wk = 0.0035273 k( 36) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0035273 k( 37) = ( 0.0000000 0.4444444 0.4444444), wk = 0.0035273 k( 38) = ( 0.0000000 0.4444444 -0.4444444), wk = 0.0035273 k( 39) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0035273 k( 40) = ( 0.0000000 0.4444444 -0.2222222), wk = 0.0035273 k( 41) = ( 0.0000000 0.4444444 -0.1111111), wk = 0.0035273 k( 42) = ( 0.1428571 0.0000000 -0.0000000), wk = 0.0035273 k( 43) = ( 0.1428571 0.0000000 0.1111111), wk = 0.0035273 k( 44) = ( 0.1428571 0.0000000 0.2222222), wk = 0.0035273 k( 45) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0035273 k( 46) = ( 0.1428571 0.0000000 0.4444444), wk = 0.0035273 k( 47) = ( 0.1428571 0.0000000 -0.4444444), wk = 0.0035273 k( 48) = ( 0.1428571 0.0000000 -0.3333333), wk = 0.0035273 k( 49) = ( 0.1428571 0.0000000 -0.2222222), wk = 0.0035273 k( 50) = ( 0.1428571 0.0000000 -0.1111111), wk = 0.0035273 k( 51) = ( 0.1428571 0.1111111 -0.0000000), wk = 0.0035273 k( 52) = ( 0.1428571 0.1111111 0.1111111), wk = 0.0035273 k( 53) = ( 0.1428571 0.1111111 0.2222222), wk = 0.0035273 k( 54) = ( 0.1428571 0.1111111 0.3333333), wk = 0.0035273 k( 55) = ( 0.1428571 0.1111111 0.4444444), wk = 0.0035273 k( 56) = ( 0.1428571 0.1111111 -0.4444444), wk = 0.0035273 k( 57) = ( 0.1428571 0.1111111 -0.3333333), wk = 0.0035273 k( 58) = ( 0.1428571 0.1111111 -0.2222222), wk = 0.0035273 k( 59) = ( 0.1428571 0.1111111 -0.1111111), wk = 0.0035273 k( 60) = ( 0.1428571 0.2222222 0.0000000), wk = 0.0035273 k( 61) = ( 0.1428571 0.2222222 0.1111111), wk = 0.0035273 k( 62) = ( 0.1428571 0.2222222 0.2222222), wk = 0.0035273 k( 63) = ( 0.1428571 0.2222222 0.3333333), wk = 0.0035273 k( 64) = ( 0.1428571 0.2222222 0.4444444), wk = 0.0035273 k( 65) = ( 0.1428571 0.2222222 -0.4444444), wk = 0.0035273 k( 66) = ( 0.1428571 0.2222222 -0.3333333), wk = 0.0035273 k( 67) = ( 0.1428571 0.2222222 -0.2222222), wk = 0.0035273 k( 68) = ( 0.1428571 0.2222222 -0.1111111), wk = 0.0035273 k( 69) = ( 0.1428571 0.3333333 -0.0000000), wk = 0.0035273 k( 70) = ( 0.1428571 0.3333333 0.1111111), wk = 0.0035273 k( 71) = ( 0.1428571 0.3333333 0.2222222), wk = 0.0035273 k( 72) = ( 0.1428571 0.3333333 0.3333333), wk = 0.0035273 k( 73) = ( 0.1428571 0.3333333 0.4444444), wk = 0.0035273 k( 74) = ( 0.1428571 0.3333333 -0.4444444), wk = 0.0035273 k( 75) = ( 0.1428571 0.3333333 -0.3333333), wk = 0.0035273 k( 76) = ( 0.1428571 0.3333333 -0.2222222), wk = 0.0035273 k( 77) = ( 0.1428571 0.3333333 -0.1111111), wk = 0.0035273 k( 78) = ( 0.1428571 0.4444444 0.0000000), wk = 0.0035273 k( 79) = ( 0.1428571 0.4444444 0.1111111), wk = 0.0035273 k( 80) = ( 0.1428571 0.4444444 0.2222222), wk = 0.0035273 k( 81) = ( 0.1428571 0.4444444 0.3333333), wk = 0.0035273 k( 82) = ( 0.1428571 0.4444444 0.4444444), wk = 0.0035273 k( 83) = ( 0.1428571 0.4444444 -0.4444444), wk = 0.0035273 k( 84) = ( 0.1428571 0.4444444 -0.3333333), wk = 0.0035273 k( 85) = ( 0.1428571 0.4444444 -0.2222222), wk = 0.0035273 k( 86) = ( 0.1428571 0.4444444 -0.1111111), wk = 0.0035273 k( 87) = ( 0.1428571 -0.4444444 0.0000000), wk = 0.0035273 k( 88) = ( 0.1428571 -0.4444444 0.1111111), wk = 0.0035273 k( 89) = ( 0.1428571 -0.4444444 0.2222222), wk = 0.0035273 k( 90) = ( 0.1428571 -0.4444444 0.3333333), wk = 0.0035273 k( 91) = ( 0.1428571 -0.4444444 0.4444444), wk = 0.0035273 k( 92) = ( 0.1428571 -0.4444444 -0.4444444), wk = 0.0035273 k( 93) = ( 0.1428571 -0.4444444 -0.3333333), wk = 0.0035273 k( 94) = ( 0.1428571 -0.4444444 -0.2222222), wk = 0.0035273 k( 95) = ( 0.1428571 -0.4444444 -0.1111111), wk = 0.0035273 k( 96) = ( 0.1428571 -0.3333333 -0.0000000), wk = 0.0035273 k( 97) = ( 0.1428571 -0.3333333 0.1111111), wk = 0.0035273 k( 98) = ( 0.1428571 -0.3333333 0.2222222), wk = 0.0035273 k( 99) = ( 0.1428571 -0.3333333 0.3333333), wk = 0.0035273 k( 100) = ( 0.1428571 -0.3333333 0.4444444), wk = 0.0035273 k( 101) = ( 0.1428571 -0.3333333 -0.4444444), wk = 0.0035273 k( 102) = ( 0.1428571 -0.3333333 -0.3333333), wk = 0.0035273 k( 103) = ( 0.1428571 -0.3333333 -0.2222222), wk = 0.0035273 k( 104) = ( 0.1428571 -0.3333333 -0.1111111), wk = 0.0035273 k( 105) = ( 0.1428571 -0.2222222 0.0000000), wk = 0.0035273 k( 106) = ( 0.1428571 -0.2222222 0.1111111), wk = 0.0035273 k( 107) = ( 0.1428571 -0.2222222 0.2222222), wk = 0.0035273 k( 108) = ( 0.1428571 -0.2222222 0.3333333), wk = 0.0035273 k( 109) = ( 0.1428571 -0.2222222 0.4444444), wk = 0.0035273 k( 110) = ( 0.1428571 -0.2222222 -0.4444444), wk = 0.0035273 k( 111) = ( 0.1428571 -0.2222222 -0.3333333), wk = 0.0035273 k( 112) = ( 0.1428571 -0.2222222 -0.2222222), wk = 0.0035273 k( 113) = ( 0.1428571 -0.2222222 -0.1111111), wk = 0.0035273 k( 114) = ( 0.1428571 -0.1111111 -0.0000000), wk = 0.0035273 k( 115) = ( 0.1428571 -0.1111111 0.1111111), wk = 0.0035273 k( 116) = ( 0.1428571 -0.1111111 0.2222222), wk = 0.0035273 k( 117) = ( 0.1428571 -0.1111111 0.3333333), wk = 0.0035273 k( 118) = ( 0.1428571 -0.1111111 0.4444444), wk = 0.0035273 k( 119) = ( 0.1428571 -0.1111111 -0.4444444), wk = 0.0035273 k( 120) = ( 0.1428571 -0.1111111 -0.3333333), wk = 0.0035273 k( 121) = ( 0.1428571 -0.1111111 -0.2222222), wk = 0.0035273 k( 122) = ( 0.1428571 -0.1111111 -0.1111111), wk = 0.0035273 k( 123) = ( 0.2857143 0.0000000 -0.0000000), wk = 0.0035273 k( 124) = ( 0.2857143 0.0000000 0.1111111), wk = 0.0035273 k( 125) = ( 0.2857143 0.0000000 0.2222222), wk = 0.0035273 k( 126) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0035273 k( 127) = ( 0.2857143 0.0000000 0.4444444), wk = 0.0035273 k( 128) = ( 0.2857143 0.0000000 -0.4444444), wk = 0.0035273 k( 129) = ( 0.2857143 0.0000000 -0.3333333), wk = 0.0035273 k( 130) = ( 0.2857143 0.0000000 -0.2222222), wk = 0.0035273 k( 131) = ( 0.2857143 0.0000000 -0.1111111), wk = 0.0035273 k( 132) = ( 0.2857143 0.1111111 -0.0000000), wk = 0.0035273 k( 133) = ( 0.2857143 0.1111111 0.1111111), wk = 0.0035273 k( 134) = ( 0.2857143 0.1111111 0.2222222), wk = 0.0035273 k( 135) = ( 0.2857143 0.1111111 0.3333333), wk = 0.0035273 k( 136) = ( 0.2857143 0.1111111 0.4444444), wk = 0.0035273 k( 137) = ( 0.2857143 0.1111111 -0.4444444), wk = 0.0035273 k( 138) = ( 0.2857143 0.1111111 -0.3333333), wk = 0.0035273 k( 139) = ( 0.2857143 0.1111111 -0.2222222), wk = 0.0035273 k( 140) = ( 0.2857143 0.1111111 -0.1111111), wk = 0.0035273 k( 141) = ( 0.2857143 0.2222222 -0.0000000), wk = 0.0035273 k( 142) = ( 0.2857143 0.2222222 0.1111111), wk = 0.0035273 k( 143) = ( 0.2857143 0.2222222 0.2222222), wk = 0.0035273 k( 144) = ( 0.2857143 0.2222222 0.3333333), wk = 0.0035273 k( 145) = ( 0.2857143 0.2222222 0.4444444), wk = 0.0035273 k( 146) = ( 0.2857143 0.2222222 -0.4444444), wk = 0.0035273 k( 147) = ( 0.2857143 0.2222222 -0.3333333), wk = 0.0035273 k( 148) = ( 0.2857143 0.2222222 -0.2222222), wk = 0.0035273 k( 149) = ( 0.2857143 0.2222222 -0.1111111), wk = 0.0035273 k( 150) = ( 0.2857143 0.3333333 0.0000000), wk = 0.0035273 k( 151) = ( 0.2857143 0.3333333 0.1111111), wk = 0.0035273 k( 152) = ( 0.2857143 0.3333333 0.2222222), wk = 0.0035273 k( 153) = ( 0.2857143 0.3333333 0.3333333), wk = 0.0035273 k( 154) = ( 0.2857143 0.3333333 0.4444444), wk = 0.0035273 k( 155) = ( 0.2857143 0.3333333 -0.4444444), wk = 0.0035273 k( 156) = ( 0.2857143 0.3333333 -0.3333333), wk = 0.0035273 k( 157) = ( 0.2857143 0.3333333 -0.2222222), wk = 0.0035273 k( 158) = ( 0.2857143 0.3333333 -0.1111111), wk = 0.0035273 k( 159) = ( 0.2857143 0.4444444 0.0000000), wk = 0.0035273 k( 160) = ( 0.2857143 0.4444444 0.1111111), wk = 0.0035273 k( 161) = ( 0.2857143 0.4444444 0.2222222), wk = 0.0035273 k( 162) = ( 0.2857143 0.4444444 0.3333333), wk = 0.0035273 k( 163) = ( 0.2857143 0.4444444 0.4444444), wk = 0.0035273 k( 164) = ( 0.2857143 0.4444444 -0.4444444), wk = 0.0035273 k( 165) = ( 0.2857143 0.4444444 -0.3333333), wk = 0.0035273 k( 166) = ( 0.2857143 0.4444444 -0.2222222), wk = 0.0035273 k( 167) = ( 0.2857143 0.4444444 -0.1111111), wk = 0.0035273 k( 168) = ( 0.2857143 -0.4444444 0.0000000), wk = 0.0035273 k( 169) = ( 0.2857143 -0.4444444 0.1111111), wk = 0.0035273 k( 170) = ( 0.2857143 -0.4444444 0.2222222), wk = 0.0035273 k( 171) = ( 0.2857143 -0.4444444 0.3333333), wk = 0.0035273 k( 172) = ( 0.2857143 -0.4444444 0.4444444), wk = 0.0035273 k( 173) = ( 0.2857143 -0.4444444 -0.4444444), wk = 0.0035273 k( 174) = ( 0.2857143 -0.4444444 -0.3333333), wk = 0.0035273 k( 175) = ( 0.2857143 -0.4444444 -0.2222222), wk = 0.0035273 k( 176) = ( 0.2857143 -0.4444444 -0.1111111), wk = 0.0035273 k( 177) = ( 0.2857143 -0.3333333 0.0000000), wk = 0.0035273 k( 178) = ( 0.2857143 -0.3333333 0.1111111), wk = 0.0035273 k( 179) = ( 0.2857143 -0.3333333 0.2222222), wk = 0.0035273 k( 180) = ( 0.2857143 -0.3333333 0.3333333), wk = 0.0035273 k( 181) = ( 0.2857143 -0.3333333 0.4444444), wk = 0.0035273 k( 182) = ( 0.2857143 -0.3333333 -0.4444444), wk = 0.0035273 k( 183) = ( 0.2857143 -0.3333333 -0.3333333), wk = 0.0035273 k( 184) = ( 0.2857143 -0.3333333 -0.2222222), wk = 0.0035273 k( 185) = ( 0.2857143 -0.3333333 -0.1111111), wk = 0.0035273 k( 186) = ( 0.2857143 -0.2222222 0.0000000), wk = 0.0035273 k( 187) = ( 0.2857143 -0.2222222 0.1111111), wk = 0.0035273 k( 188) = ( 0.2857143 -0.2222222 0.2222222), wk = 0.0035273 k( 189) = ( 0.2857143 -0.2222222 0.3333333), wk = 0.0035273 k( 190) = ( 0.2857143 -0.2222222 0.4444444), wk = 0.0035273 k( 191) = ( 0.2857143 -0.2222222 -0.4444444), wk = 0.0035273 k( 192) = ( 0.2857143 -0.2222222 -0.3333333), wk = 0.0035273 k( 193) = ( 0.2857143 -0.2222222 -0.2222222), wk = 0.0035273 k( 194) = ( 0.2857143 -0.2222222 -0.1111111), wk = 0.0035273 k( 195) = ( 0.2857143 -0.1111111 -0.0000000), wk = 0.0035273 k( 196) = ( 0.2857143 -0.1111111 0.1111111), wk = 0.0035273 k( 197) = ( 0.2857143 -0.1111111 0.2222222), wk = 0.0035273 k( 198) = ( 0.2857143 -0.1111111 0.3333333), wk = 0.0035273 k( 199) = ( 0.2857143 -0.1111111 0.4444444), wk = 0.0035273 k( 200) = ( 0.2857143 -0.1111111 -0.4444444), wk = 0.0035273 k( 201) = ( 0.2857143 -0.1111111 -0.3333333), wk = 0.0035273 k( 202) = ( 0.2857143 -0.1111111 -0.2222222), wk = 0.0035273 k( 203) = ( 0.2857143 -0.1111111 -0.1111111), wk = 0.0035273 k( 204) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0035273 k( 205) = ( 0.4285714 0.0000000 0.1111111), wk = 0.0035273 k( 206) = ( 0.4285714 0.0000000 0.2222222), wk = 0.0035273 k( 207) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0035273 k( 208) = ( 0.4285714 0.0000000 0.4444444), wk = 0.0035273 k( 209) = ( 0.4285714 0.0000000 -0.4444444), wk = 0.0035273 k( 210) = ( 0.4285714 0.0000000 -0.3333333), wk = 0.0035273 k( 211) = ( 0.4285714 0.0000000 -0.2222222), wk = 0.0035273 k( 212) = ( 0.4285714 0.0000000 -0.1111111), wk = 0.0035273 k( 213) = ( 0.4285714 0.1111111 -0.0000000), wk = 0.0035273 k( 214) = ( 0.4285714 0.1111111 0.1111111), wk = 0.0035273 k( 215) = ( 0.4285714 0.1111111 0.2222222), wk = 0.0035273 k( 216) = ( 0.4285714 0.1111111 0.3333333), wk = 0.0035273 k( 217) = ( 0.4285714 0.1111111 0.4444444), wk = 0.0035273 k( 218) = ( 0.4285714 0.1111111 -0.4444444), wk = 0.0035273 k( 219) = ( 0.4285714 0.1111111 -0.3333333), wk = 0.0035273 k( 220) = ( 0.4285714 0.1111111 -0.2222222), wk = 0.0035273 k( 221) = ( 0.4285714 0.1111111 -0.1111111), wk = 0.0035273 k( 222) = ( 0.4285714 0.2222222 0.0000000), wk = 0.0035273 k( 223) = ( 0.4285714 0.2222222 0.1111111), wk = 0.0035273 k( 224) = ( 0.4285714 0.2222222 0.2222222), wk = 0.0035273 k( 225) = ( 0.4285714 0.2222222 0.3333333), wk = 0.0035273 k( 226) = ( 0.4285714 0.2222222 0.4444444), wk = 0.0035273 k( 227) = ( 0.4285714 0.2222222 -0.4444444), wk = 0.0035273 k( 228) = ( 0.4285714 0.2222222 -0.3333333), wk = 0.0035273 k( 229) = ( 0.4285714 0.2222222 -0.2222222), wk = 0.0035273 k( 230) = ( 0.4285714 0.2222222 -0.1111111), wk = 0.0035273 k( 231) = ( 0.4285714 0.3333333 -0.0000000), wk = 0.0035273 k( 232) = ( 0.4285714 0.3333333 0.1111111), wk = 0.0035273 k( 233) = ( 0.4285714 0.3333333 0.2222222), wk = 0.0035273 k( 234) = ( 0.4285714 0.3333333 0.3333333), wk = 0.0035273 k( 235) = ( 0.4285714 0.3333333 0.4444444), wk = 0.0035273 k( 236) = ( 0.4285714 0.3333333 -0.4444444), wk = 0.0035273 k( 237) = ( 0.4285714 0.3333333 -0.3333333), wk = 0.0035273 k( 238) = ( 0.4285714 0.3333333 -0.2222222), wk = 0.0035273 k( 239) = ( 0.4285714 0.3333333 -0.1111111), wk = 0.0035273 k( 240) = ( 0.4285714 0.4444444 -0.0000000), wk = 0.0035273 k( 241) = ( 0.4285714 0.4444444 0.1111111), wk = 0.0035273 k( 242) = ( 0.4285714 0.4444444 0.2222222), wk = 0.0035273 k( 243) = ( 0.4285714 0.4444444 0.3333333), wk = 0.0035273 k( 244) = ( 0.4285714 0.4444444 0.4444444), wk = 0.0035273 k( 245) = ( 0.4285714 0.4444444 -0.4444444), wk = 0.0035273 k( 246) = ( 0.4285714 0.4444444 -0.3333333), wk = 0.0035273 k( 247) = ( 0.4285714 0.4444444 -0.2222222), wk = 0.0035273 k( 248) = ( 0.4285714 0.4444444 -0.1111111), wk = 0.0035273 k( 249) = ( 0.4285714 -0.4444444 -0.0000000), wk = 0.0035273 k( 250) = ( 0.4285714 -0.4444444 0.1111111), wk = 0.0035273 k( 251) = ( 0.4285714 -0.4444444 0.2222222), wk = 0.0035273 k( 252) = ( 0.4285714 -0.4444444 0.3333333), wk = 0.0035273 k( 253) = ( 0.4285714 -0.4444444 0.4444444), wk = 0.0035273 k( 254) = ( 0.4285714 -0.4444444 -0.4444444), wk = 0.0035273 k( 255) = ( 0.4285714 -0.4444444 -0.3333333), wk = 0.0035273 k( 256) = ( 0.4285714 -0.4444444 -0.2222222), wk = 0.0035273 k( 257) = ( 0.4285714 -0.4444444 -0.1111111), wk = 0.0035273 k( 258) = ( 0.4285714 -0.3333333 -0.0000000), wk = 0.0035273 k( 259) = ( 0.4285714 -0.3333333 0.1111111), wk = 0.0035273 k( 260) = ( 0.4285714 -0.3333333 0.2222222), wk = 0.0035273 k( 261) = ( 0.4285714 -0.3333333 0.3333333), wk = 0.0035273 k( 262) = ( 0.4285714 -0.3333333 0.4444444), wk = 0.0035273 k( 263) = ( 0.4285714 -0.3333333 -0.4444444), wk = 0.0035273 k( 264) = ( 0.4285714 -0.3333333 -0.3333333), wk = 0.0035273 k( 265) = ( 0.4285714 -0.3333333 -0.2222222), wk = 0.0035273 k( 266) = ( 0.4285714 -0.3333333 -0.1111111), wk = 0.0035273 k( 267) = ( 0.4285714 -0.2222222 -0.0000000), wk = 0.0035273 k( 268) = ( 0.4285714 -0.2222222 0.1111111), wk = 0.0035273 k( 269) = ( 0.4285714 -0.2222222 0.2222222), wk = 0.0035273 k( 270) = ( 0.4285714 -0.2222222 0.3333333), wk = 0.0035273 k( 271) = ( 0.4285714 -0.2222222 0.4444444), wk = 0.0035273 k( 272) = ( 0.4285714 -0.2222222 -0.4444444), wk = 0.0035273 k( 273) = ( 0.4285714 -0.2222222 -0.3333333), wk = 0.0035273 k( 274) = ( 0.4285714 -0.2222222 -0.2222222), wk = 0.0035273 k( 275) = ( 0.4285714 -0.2222222 -0.1111111), wk = 0.0035273 k( 276) = ( 0.4285714 -0.1111111 -0.0000000), wk = 0.0035273 k( 277) = ( 0.4285714 -0.1111111 0.1111111), wk = 0.0035273 k( 278) = ( 0.4285714 -0.1111111 0.2222222), wk = 0.0035273 k( 279) = ( 0.4285714 -0.1111111 0.3333333), wk = 0.0035273 k( 280) = ( 0.4285714 -0.1111111 0.4444444), wk = 0.0035273 k( 281) = ( 0.4285714 -0.1111111 -0.4444444), wk = 0.0035273 k( 282) = ( 0.4285714 -0.1111111 -0.3333333), wk = 0.0035273 k( 283) = ( 0.4285714 -0.1111111 -0.2222222), wk = 0.0035273 k( 284) = ( 0.4285714 -0.1111111 -0.1111111), wk = 0.0035273 Dense grid: 34751 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 26165 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 148, 34) NL pseudopotentials 0.06 Mb ( 74, 56) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 724) G-vector shells 0.01 Mb ( 675) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.31 Mb ( 148, 136) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 0.06 Mb ( 56, 2, 34) Arrays for rho mixing 0.25 Mb ( 2025, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 25.99370, renormalised to 26.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 614.9 secs per-process dynamical memory: 41.6 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 782.9 secs total energy = -182.51594520 Ry Harris-Foulkes estimate = -182.68354151 Ry estimated scf accuracy < 0.43885294 Ry iteration # 2 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-03, avg # of iterations = 1.3 total cpu time spent up to now is 1594.8 secs total energy = -182.52920277 Ry Harris-Foulkes estimate = -182.55738530 Ry estimated scf accuracy < 0.07544016 Ry iteration # 3 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.90E-04, avg # of iterations = 3.3 total cpu time spent up to now is 1632.6 secs total energy = -182.55476647 Ry Harris-Foulkes estimate = -182.57177599 Ry estimated scf accuracy < 0.03599529 Ry iteration # 4 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.38E-04, avg # of iterations = 3.2 total cpu time spent up to now is 1665.3 secs total energy = -182.55914740 Ry Harris-Foulkes estimate = -182.56841852 Ry estimated scf accuracy < 0.01928060 Ry iteration # 5 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.42E-05, avg # of iterations = 3.6 total cpu time spent up to now is 1695.8 secs total energy = -182.56364591 Ry Harris-Foulkes estimate = -182.56482384 Ry estimated scf accuracy < 0.00353281 Ry iteration # 6 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.36E-05, avg # of iterations = 3.4 total cpu time spent up to now is 1726.6 secs total energy = -182.56410789 Ry Harris-Foulkes estimate = -182.56426607 Ry estimated scf accuracy < 0.00038781 Ry iteration # 7 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-06, avg # of iterations = 3.9 total cpu time spent up to now is 1764.5 secs total energy = -182.56436691 Ry Harris-Foulkes estimate = -182.56438342 Ry estimated scf accuracy < 0.00007845 Ry iteration # 8 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 1.9 total cpu time spent up to now is 1789.7 secs total energy = -182.56436373 Ry Harris-Foulkes estimate = -182.56437209 Ry estimated scf accuracy < 0.00002847 Ry iteration # 9 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1821.0 secs total energy = -182.56436964 Ry Harris-Foulkes estimate = -182.56437010 Ry estimated scf accuracy < 0.00000118 Ry iteration # 10 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.55E-09, avg # of iterations = 3.1 total cpu time spent up to now is 1855.9 secs total energy = -182.56437014 Ry Harris-Foulkes estimate = -182.56437010 Ry estimated scf accuracy < 0.00000012 Ry iteration # 11 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.46E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1885.9 secs total energy = -182.56437009 Ry Harris-Foulkes estimate = -182.56437017 Ry estimated scf accuracy < 0.00000021 Ry iteration # 12 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.46E-10, avg # of iterations = 3.2 total cpu time spent up to now is 1915.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3269 PWs) bands (ev): -47.3223 -47.3223 -22.1521 -22.1521 -19.3761 -19.3761 -19.2088 -19.2088 -19.1809 -19.1809 -17.4441 -17.4441 -7.5805 -7.5805 -4.5445 -4.5445 -4.0551 -4.0551 -3.7796 -3.7796 0.1271 0.1271 0.9052 0.9052 1.6747 1.6747 5.1000 5.1000 8.3459 8.3459 12.7667 12.7667 14.4003 14.4003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1601 ( 3286 PWs) bands (ev): -47.3221 -47.3221 -22.1442 -22.1441 -19.3757 -19.3731 -19.2069 -19.2050 -19.1851 -19.1806 -17.4580 -17.4577 -7.5613 -7.5612 -4.6112 -4.6077 -4.0434 -4.0335 -3.7992 -3.7884 0.0824 0.0827 0.8607 0.8638 1.7459 1.7509 5.0458 5.0467 8.5888 8.5906 12.8139 12.8171 14.2344 14.2366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3201 ( 3280 PWs) bands (ev): -47.3216 -47.3216 -22.1215 -22.1213 -19.3785 -19.3719 -19.2075 -19.2049 -19.1904 -19.1823 -17.4805 -17.4800 -7.5231 -7.5230 -4.7029 -4.6989 -4.1318 -4.1269 -3.7649 -3.7563 -0.0507 -0.0501 0.8021 0.8056 1.9057 1.9123 4.9404 4.9415 9.2388 9.2415 12.8809 12.8870 14.0540 14.0578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4802 ( 3294 PWs) bands (ev): -47.3209 -47.3209 -22.0910 -22.0908 -19.3904 -19.3817 -19.2241 -19.2184 -19.1910 -19.1851 -17.4840 -17.4835 -7.4982 -7.4980 -4.7486 -4.7454 -4.2530 -4.2527 -3.7495 -3.7445 -0.2369 -0.2357 0.8040 0.8071 2.0637 2.0690 4.8639 4.8647 10.1090 10.1118 12.8230 12.8284 13.3108 13.3138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6402 ( 3271 PWs) bands (ev): -47.3205 -47.3205 -22.0683 -22.0682 -19.4023 -19.3981 -19.2378 -19.2345 -19.1903 -19.1882 -17.4736 -17.4734 -7.4922 -7.4922 -4.7676 -4.7663 -4.3027 -4.3019 -3.7724 -3.7705 -0.3740 -0.3734 0.8359 0.8372 2.1601 2.1622 4.8348 4.8351 10.9049 10.9066 12.5722 12.5729 12.8238 12.8250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1124 0.1121 ( 3276 PWs) bands (ev): -47.3221 -47.3221 -22.1447 -22.1446 -19.3768 -19.3747 -19.2091 -19.2075 -19.1834 -19.1797 -17.4510 -17.4510 -7.5923 -7.5922 -4.5193 -4.5192 -4.1161 -4.1071 -3.8079 -3.7979 0.0846 0.0852 0.9363 0.9370 1.7323 1.7333 5.0404 5.0413 8.5468 8.5480 12.6447 12.6451 14.5503 14.5505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1124 0.2722 ( 3289 PWs) bands (ev): -47.3216 -47.3216 -22.1266 -22.1265 -19.3773 -19.3724 -19.2076 -19.2053 -19.1877 -19.1811 -17.4680 -17.4678 -7.5698 -7.5697 -4.5700 -4.5664 -4.2146 -4.2070 -3.8049 -3.7944 -0.0397 -0.0391 0.9332 0.9354 1.8528 1.8567 4.8933 4.8946 9.0940 9.0960 12.6660 12.6687 14.3441 14.3498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1124 0.4323 ( 3287 PWs) bands (ev): -47.3210 -47.3210 -22.0995 -22.0993 -19.3843 -19.3766 -19.2166 -19.2123 -19.1889 -19.1832 -17.4813 -17.4809 -7.5384 -7.5382 -4.6791 -4.6751 -4.2861 -4.2844 -3.7771 -3.7704 -0.1989 -0.1984 0.9117 0.9136 2.0042 2.0083 4.7947 4.7962 9.9236 9.9259 12.6678 12.6720 13.5926 13.5957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1124 0.5923 ( 3274 PWs) bands (ev): -47.3205 -47.3205 -22.0744 -22.0742 -19.3969 -19.3903 -19.2330 -19.2272 -19.1887 -19.1865 -17.4778 -17.4773 -7.5194 -7.5192 -4.7484 -4.7458 -4.3088 -4.3073 -3.7823 -3.7785 -0.3329 -0.3320 0.8985 0.8990 2.1238 2.1252 4.7880 4.7896 10.7850 10.7872 12.5434 12.5451 12.9098 12.9107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1124 0.7524 ( 3275 PWs) bands (ev): -47.3205 -47.3205 -22.0668 -22.0667 -19.4027 -19.3986 -19.2392 -19.2342 -19.1897 -19.1870 -17.4762 -17.4757 -7.5085 -7.5083 -4.7592 -4.7580 -4.3025 -4.3001 -3.7821 -3.7800 -0.3594 -0.3576 0.8542 0.8566 2.1722 2.1745 4.8481 4.8497 11.0520 11.0536 12.4323 12.4349 12.7105 12.7133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1124-0.5281 ( 3278 PWs) bands (ev): -47.3209 -47.3209 -22.0830 -22.0828 -19.3949 -19.3859 -19.2302 -19.2230 -19.1906 -19.1845 -17.4899 -17.4891 -7.4993 -7.4992 -4.7607 -4.7582 -4.2516 -4.2490 -3.7439 -3.7402 -0.2458 -0.2430 0.7709 0.7754 2.1262 2.1319 4.9353 4.9367 10.3645 10.3674 12.6625 12.6672 12.9402 12.9418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1124-0.3680 ( 3278 PWs) bands (ev): -47.3215 -47.3215 -22.1125 -22.1122 -19.3803 -19.3718 -19.2102 -19.2062 -19.1901 -19.1817 -17.5001 -17.4994 -7.5050 -7.5049 -4.7752 -4.7717 -4.1057 -4.1044 -3.7239 -3.7180 -0.0522 -0.0496 0.7086 0.7135 1.9964 2.0039 5.0291 5.0303 9.4991 9.5022 12.7612 12.7693 13.3308 13.3358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1124-0.2080 ( 3289 PWs) bands (ev): -47.3221 -47.3221 -22.1379 -22.1377 -19.3733 -19.3697 -19.2030 -19.2006 -19.1859 -19.1801 -17.4847 -17.4841 -7.5384 -7.5383 -4.7335 -4.7295 -3.9482 -3.9404 -3.7775 -3.7678 0.1018 0.1026 0.7424 0.7466 1.8350 1.8425 5.1116 5.1124 8.7924 8.7949 12.7587 12.7655 13.6517 13.6574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1124-0.0479 ( 3285 PWs) bands (ev): -47.3223 -47.3223 -22.1491 -22.1490 -19.3748 -19.3744 -19.2073 -19.2066 -19.1805 -19.1805 -17.4577 -17.4573 -7.5795 -7.5794 -4.6165 -4.6131 -3.9704 -3.9663 -3.7961 -3.7961 0.1427 0.1427 0.8560 0.8591 1.7227 1.7277 5.1312 5.1312 8.4369 8.4382 12.6893 12.6924 14.0188 14.0216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2247 0.2243 ( 3286 PWs) bands (ev): -47.3216 -47.3216 -22.1256 -22.1255 -19.3768 -19.3734 -19.2091 -19.2076 -19.1837 -19.1789 -17.4684 -17.4684 -7.6206 -7.6205 -4.4564 -4.4563 -4.2841 -4.2753 -3.8370 -3.8269 -0.0243 -0.0236 1.0264 1.0274 1.8704 1.8718 4.9138 4.9149 9.1042 9.1058 12.3622 12.3631 14.4234 14.4243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2247 0.3844 ( 3286 PWs) bands (ev): -47.3210 -47.3210 -22.1045 -22.1043 -19.3791 -19.3734 -19.2115 -19.2085 -19.1847 -19.1798 -17.4831 -17.4828 -7.5992 -7.5991 -4.5640 -4.5592 -4.3503 -4.3482 -3.8160 -3.8087 -0.1661 -0.1652 1.0485 1.0498 1.9852 1.9873 4.7725 4.7739 9.8349 9.8365 12.3160 12.3183 13.7539 13.7559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2247 0.5444 ( 3271 PWs) bands (ev): -47.3205 -47.3205 -22.0823 -22.0821 -19.3883 -19.3811 -19.2244 -19.2176 -19.1853 -19.1822 -17.4867 -17.4861 -7.5764 -7.5761 -4.6944 -4.6907 -4.3337 -4.3311 -3.8027 -3.7978 -0.2750 -0.2737 1.0225 1.0236 2.0907 2.0916 4.7468 4.7490 10.6830 10.6849 12.1935 12.1957 13.1339 13.1358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2247 0.7045 ( 3277 PWs) bands (ev): -47.3205 -47.3205 -22.0707 -22.0705 -19.3977 -19.3915 -19.2357 -19.2275 -19.1869 -19.1837 -17.4842 -17.4834 -7.5593 -7.5590 -4.7264 -4.7241 -4.3124 -4.3091 -3.8009 -3.7979 -0.3016 -0.2993 0.9481 0.9509 2.1558 2.1580 4.8292 4.8320 11.1998 11.2024 11.9941 11.9951 12.8028 12.8045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2247 0.8645 ( 3271 PWs) bands (ev): -47.3208 -47.3208 -22.0792 -22.0791 -19.3957 -19.3868 -19.2326 -19.2237 -19.1880 -19.1822 -17.4963 -17.4953 -7.5399 -7.5396 -4.7315 -4.7291 -4.2625 -4.2581 -3.7623 -3.7591 -0.2100 -0.2066 0.8209 0.8258 2.1562 2.1614 4.9701 4.9728 10.6904 10.6932 11.9837 11.9854 12.9818 12.9838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2247-0.4160 ( 3287 PWs) bands (ev): -47.3214 -47.3214 -22.1038 -22.1036 -19.3820 -19.3721 -19.2144 -19.2081 -19.1874 -19.1797 -17.5177 -17.5168 -7.5245 -7.5244 -4.7818 -4.7790 -4.1192 -4.1166 -3.7077 -3.7036 -0.0312 -0.0271 0.6939 0.6998 2.0769 2.0839 5.1123 5.1144 9.8520 9.8551 11.9899 11.9925 13.1809 13.1828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2247-0.2559 ( 3278 PWs) bands (ev): -47.3220 -47.3220 -22.1287 -22.1286 -19.3710 -19.3659 -19.1996 -19.1968 -19.1848 -19.1779 -17.5188 -17.5181 -7.5361 -7.5361 -4.8031 -4.7998 -3.9439 -3.9425 -3.7127 -3.7075 0.1336 0.1360 0.6593 0.6640 1.9458 1.9532 5.2073 5.2084 9.1245 9.1273 12.1004 12.1037 13.2714 13.2738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2247-0.0958 ( 3292 PWs) bands (ev): -47.3222 -47.3222 -22.1413 -22.1412 -19.3708 -19.3702 -19.2026 -19.2015 -19.1792 -19.1789 -17.4919 -17.4913 -7.5779 -7.5777 -4.7256 -4.7220 -3.8391 -3.8381 -3.8213 -3.8177 0.1811 0.1812 0.7621 0.7657 1.8323 1.8387 5.2122 5.2122 8.6981 8.7003 12.2994 12.3032 13.4259 13.4306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2247 0.0642 ( 3290 PWs) bands (ev): -47.3221 -47.3221 -22.1392 -22.1391 -19.3763 -19.3739 -19.2093 -19.2073 -19.1813 -19.1779 -17.4671 -17.4667 -7.6160 -7.6158 -4.5754 -4.5724 -4.0398 -4.0309 -3.8250 -3.8151 0.1092 0.1093 0.9221 0.9243 1.8025 1.8062 5.0981 5.0989 8.6882 8.6898 12.3830 12.3852 13.9455 13.9503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3371 0.3364 ( 3272 PWs) bands (ev): -47.3209 -47.3209 -22.1037 -22.1036 -19.3764 -19.3734 -19.2100 -19.2099 -19.1800 -19.1768 -17.4884 -17.4884 -7.6504 -7.6504 -4.4836 -4.4785 -4.3862 -4.3862 -3.8514 -3.8453 -0.1475 -0.1470 1.1440 1.1448 2.0127 2.0139 4.8085 4.8093 9.8928 9.8940 11.9835 11.9845 13.7361 13.7379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3371 0.4965 ( 3273 PWs) bands (ev): -47.3205 -47.3205 -22.0881 -22.0880 -19.3802 -19.3752 -19.2160 -19.2112 -19.1802 -19.1773 -17.4961 -17.4957 -7.6352 -7.6350 -4.6335 -4.6299 -4.3526 -4.3498 -3.8338 -3.8295 -0.2390 -0.2380 1.1559 1.1569 2.0838 2.0842 4.7405 4.7422 10.6369 10.6380 11.7829 11.7845 13.2508 13.2532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3371 0.6566 ( 3274 PWs) bands (ev): -47.3205 -47.3205 -22.0780 -22.0778 -19.3888 -19.3823 -19.2273 -19.2188 -19.1824 -19.1794 -17.4939 -17.4931 -7.6198 -7.6195 -4.6721 -4.6692 -4.3378 -4.3338 -3.8197 -3.8166 -0.2496 -0.2478 1.0842 1.0865 2.1305 2.1322 4.8053 4.8082 11.2606 11.2629 11.4759 11.4769 13.0468 13.0493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3371 0.8166 ( 3266 PWs) bands (ev): -47.3208 -47.3208 -22.0816 -22.0814 -19.3921 -19.3837 -19.2303 -19.2208 -19.1840 -19.1792 -17.5003 -17.4992 -7.5987 -7.5984 -4.6742 -4.6711 -4.2883 -4.2833 -3.7861 -3.7837 -0.1615 -0.1586 0.9355 0.9394 2.1445 2.1484 4.9654 4.9687 10.9607 10.9631 11.3881 11.3899 13.1337 13.1373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3371 0.9767 ( 3267 PWs) bands (ev): -47.3214 -47.3214 -22.0996 -22.0994 -19.3827 -19.3726 -19.2173 -19.2097 -19.1835 -19.1770 -17.5252 -17.5240 -7.5698 -7.5696 -4.7444 -4.7422 -4.1410 -4.1370 -3.7210 -3.7184 0.0037 0.0078 0.7563 0.7615 2.1109 2.1162 5.1529 5.1557 10.2609 10.2633 11.1825 11.1841 13.2918 13.2957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3371-0.3038 ( 3279 PWs) bands (ev): -47.3219 -47.3219 -22.1209 -22.1208 -19.3698 -19.3634 -19.1990 -19.1958 -19.1816 -19.1748 -17.5445 -17.5438 -7.5550 -7.5549 -4.8156 -4.8135 -3.9715 -3.9698 -3.6763 -3.6733 0.1660 0.1694 0.6444 0.6489 2.0311 2.0367 5.2876 5.2891 9.5558 9.5583 11.1777 11.1788 13.2959 13.2976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3371-0.1437 ( 3290 PWs) bands (ev): -47.3221 -47.3221 -22.1324 -22.1323 -19.3661 -19.3656 -19.1969 -19.1962 -19.1768 -19.1764 -17.5312 -17.5307 -7.5774 -7.5773 -4.7956 -4.7931 -3.8823 -3.8822 -3.7152 -3.7118 0.2228 0.2229 0.6853 0.6879 1.9463 1.9513 5.3075 5.3075 9.0988 9.1011 11.4594 11.4602 13.2615 13.2636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3371 0.0163 ( 3280 PWs) bands (ev): -47.3220 -47.3220 -22.1302 -22.1301 -19.3743 -19.3705 -19.2076 -19.2044 -19.1792 -19.1756 -17.4987 -17.4980 -7.6224 -7.6223 -4.6731 -4.6703 -3.9722 -3.9685 -3.7947 -3.7889 0.1445 0.1453 0.8548 0.8567 1.9096 1.9133 5.1921 5.1932 9.0079 9.0100 11.8780 11.8802 13.3580 13.3629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3371 0.1764 ( 3284 PWs) bands (ev): -47.3215 -47.3215 -22.1189 -22.1188 -19.3777 -19.3742 -19.2124 -19.2096 -19.1804 -19.1767 -17.4818 -17.4815 -7.6516 -7.6515 -4.5142 -4.5116 -4.2180 -4.2135 -3.8411 -3.8338 -0.0036 -0.0033 1.0382 1.0390 1.9405 1.9426 4.9898 4.9910 9.2993 9.3011 12.0584 12.0601 13.7943 13.7987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4494 0.4486 ( 3265 PWs) bands (ev): -47.3205 -47.3205 -22.0893 -22.0892 -19.3758 -19.3746 -19.2115 -19.2113 -19.1762 -19.1752 -17.5016 -17.5016 -7.6686 -7.6686 -4.6116 -4.6100 -4.3416 -4.3415 -3.8586 -3.8567 -0.2263 -0.2261 1.2283 1.2285 2.0967 2.0972 4.7623 4.7625 10.7159 10.7166 11.4945 11.4952 13.2362 13.2371 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 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4494 0.6086 ( 3271 PWs) bands (ev): -47.3205 -47.3205 -22.0853 -22.0852 -19.3801 -19.3762 -19.2177 -19.2124 -19.1777 -19.1759 -17.5008 -17.5004 -7.6625 -7.6623 -4.6262 -4.6240 -4.3450 -4.3415 -3.8468 -3.8446 -0.2277 -0.2268 1.1984 1.1995 2.1123 2.1131 4.7858 4.7876 10.9739 10.9749 11.3668 11.3680 13.2047 13.2065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4494 0.7687 ( 3261 PWs) bands (ev): -47.3208 -47.3208 -22.0888 -22.0887 -19.3855 -19.3790 -19.2240 -19.2160 -19.1800 -19.1767 -17.4998 -17.4990 -7.6491 -7.6488 -4.5994 -4.5955 -4.3217 -4.3163 -3.8144 -3.8121 -0.1365 -0.1348 1.0666 1.0688 2.1073 2.1093 4.9326 4.9355 10.5608 10.5623 11.5268 11.5290 13.3354 13.3411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4494 0.9288 ( 3266 PWs) bands (ev): -47.3214 -47.3214 -22.1018 -22.1017 -19.3820 -19.3733 -19.2179 -19.2105 -19.1803 -19.1754 -17.5189 -17.5178 -7.6188 -7.6185 -4.6831 -4.6809 -4.1604 -4.1564 -3.7514 -3.7498 0.0236 0.0264 0.8665 0.8697 2.0877 2.0903 5.1405 5.1433 10.1836 10.1852 11.1066 11.1084 13.3261 13.3318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4494 1.0888 ( 3267 PWs) bands (ev): -47.3218 -47.3218 -22.1182 -22.1181 -19.3701 -19.3635 -19.2011 -19.1973 -19.1788 -19.1729 -17.5495 -17.5487 -7.5842 -7.5840 -4.7919 -4.7910 -3.9862 -3.9839 -3.6822 -3.6810 0.1831 0.1862 0.6897 0.6930 2.0552 2.0577 5.3153 5.3170 9.8829 9.8840 10.6170 10.6181 13.3548 13.3577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4494-0.1917 ( 3270 PWs) bands (ev): -47.3221 -47.3221 -22.1266 -22.1265 -19.3629 -19.3627 -19.1932 -19.1930 -19.1744 -19.1742 -17.5571 -17.5569 -7.5779 -7.5779 -4.8233 -4.8224 -3.9109 -3.9109 -3.6653 -3.6640 0.2489 0.2490 0.6468 0.6477 2.0214 2.0233 5.3717 5.3717 9.5774 9.5789 10.6507 10.6513 13.3264 13.3270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4494-0.0316 ( 3280 PWs) bands (ev): -47.3219 -47.3219 -22.1219 -22.1218 -19.3720 -19.3664 -19.2045 -19.2005 -19.1781 -19.1736 -17.5313 -17.5305 -7.6101 -7.6100 -4.7459 -4.7443 -3.9793 -3.9779 -3.7242 -3.7221 0.1743 0.1763 0.7693 0.7711 2.0070 2.0083 5.2779 5.2794 9.4730 9.4750 11.1189 11.1199 13.2875 13.2913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4494 0.1285 ( 3273 PWs) bands (ev): -47.3214 -47.3214 -22.1094 -22.1094 -19.3799 -19.3740 -19.2160 -19.2105 -19.1790 -19.1753 -17.5018 -17.5010 -7.6504 -7.6502 -4.6055 -4.6029 -4.1756 -4.1732 -3.7987 -3.7954 0.0171 0.0184 0.9759 0.9769 2.0229 2.0240 5.0795 5.0816 9.6781 9.6800 11.6402 11.6421 13.3496 13.3554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4494 0.2885 ( 3275 PWs) bands (ev): -47.3209 -47.3209 -22.0975 -22.0975 -19.3790 -19.3754 -19.2162 -19.2118 -19.1781 -19.1760 -17.4952 -17.4947 -7.6694 -7.6692 -4.5276 -4.5234 -4.3482 -4.3440 -3.8484 -3.8448 -0.1367 -0.1361 1.1504 1.1509 2.0606 2.0617 4.8747 4.8763 10.1354 10.1368 11.7463 11.7477 13.6052 13.6091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0215 0.0616 ( 3287 PWs) bands (ev): -47.3223 -47.3223 -22.1472 -22.1472 -19.3738 -19.3733 -19.2062 -19.2054 -19.1802 -19.1801 -17.4659 -17.4654 -7.5790 -7.5789 -4.6493 -4.6457 -3.9284 -3.9238 -3.8060 -3.8059 0.1521 0.1521 0.8302 0.8337 1.7507 1.7564 5.1505 5.1505 8.4954 8.4970 12.6258 12.6296 13.8378 13.8417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0215 0.2217 ( 3285 PWs) bands (ev): -47.3220 -47.3220 -22.1354 -22.1352 -19.3726 -19.3686 -19.2018 -19.1993 -19.1858 -19.1797 -17.4943 -17.4937 -7.5354 -7.5353 -4.7598 -4.7560 -3.9389 -3.9331 -3.7604 -3.7522 0.1100 0.1113 0.7126 0.7170 1.8668 1.8744 5.1378 5.1386 8.8755 8.8782 12.6436 12.6504 13.4776 13.4832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0215 0.3817 ( 3283 PWs) bands (ev): -47.3215 -47.3215 -22.1098 -22.1095 -19.3809 -19.3719 -19.2114 -19.2067 -19.1895 -19.1813 -17.5057 -17.5049 -7.5069 -7.5068 -4.7831 -4.7798 -4.1071 -4.1061 -3.7158 -3.7105 -0.0488 -0.0456 0.6958 0.7011 2.0224 2.0299 5.0556 5.0569 9.5909 9.5940 12.5927 12.5991 13.2221 13.2256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0215 0.5418 ( 3275 PWs) bands (ev): -47.3209 -47.3209 -22.0814 -22.0812 -19.3956 -19.3866 -19.2314 -19.2236 -19.1900 -19.1840 -17.4918 -17.4910 -7.5075 -7.5074 -4.7558 -4.7534 -4.2537 -4.2505 -3.7474 -3.7438 -0.2395 -0.2364 0.7771 0.7818 2.1391 2.1448 4.9498 4.9516 10.4508 10.4537 12.4907 12.4938 12.9274 12.9282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0215 0.7019 ( 3269 PWs) bands (ev): -47.3205 -47.3205 -22.0674 -22.0673 -19.4018 -19.3971 -19.2388 -19.2327 -19.1891 -19.1862 -17.4781 -17.4775 -7.5203 -7.5201 -4.7525 -4.7510 -4.3033 -4.3005 -3.7874 -3.7851 -0.3453 -0.3432 0.8742 0.8768 2.1699 2.1722 4.8449 4.8469 11.0976 11.0996 12.3340 12.3363 12.7122 12.7145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0215-0.5786 ( 3274 PWs) bands (ev): -47.3205 -47.3205 -22.0767 -22.0765 -19.3947 -19.3876 -19.2308 -19.2244 -19.1879 -19.1855 -17.4800 -17.4795 -7.5337 -7.5335 -4.7362 -4.7333 -4.3140 -4.3122 -3.7872 -3.7831 -0.3158 -0.3147 0.9292 0.9299 2.1126 2.1139 4.7738 4.7757 10.7534 10.7556 12.4681 12.4701 12.9662 12.9672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0215-0.4186 ( 3284 PWs) bands (ev): -47.3210 -47.3210 -22.1014 -22.1012 -19.3827 -19.3754 -19.2148 -19.2109 -19.1878 -19.1823 -17.4814 -17.4810 -7.5549 -7.5548 -4.6492 -4.6450 -4.3024 -4.3004 -3.7873 -3.7803 -0.1880 -0.1873 0.9508 0.9524 1.9936 1.9971 4.7823 4.7838 9.8863 9.8884 12.5765 12.5801 13.6572 13.6599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0215-0.2585 ( 3291 PWs) bands (ev): -47.3216 -47.3216 -22.1270 -22.1269 -19.3771 -19.3727 -19.2079 -19.2059 -19.1866 -19.1806 -17.4667 -17.4665 -7.5851 -7.5850 -4.5282 -4.5252 -4.2427 -4.2347 -3.8150 -3.8044 -0.0358 -0.0351 0.9668 0.9686 1.8503 1.8533 4.8921 4.8933 9.0794 9.0812 12.5803 12.5822 14.3988 14.4032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0215-0.0985 ( 3282 PWs) bands (ev): -47.3221 -47.3221 -22.1437 -22.1436 -19.3768 -19.3748 -19.2094 -19.2078 -19.1828 -19.1793 -17.4534 -17.4533 -7.6004 -7.6003 -4.5222 -4.5208 -4.1069 -4.0978 -3.8130 -3.8030 0.0897 0.0901 0.9406 0.9417 1.7452 1.7469 5.0511 5.0520 8.5681 8.5694 12.5805 12.5813 14.4638 14.4660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1338 0.1738 ( 3284 PWs) bands (ev): -47.3220 -47.3220 -22.1368 -22.1367 -19.3758 -19.3732 -19.2090 -19.2067 -19.1806 -19.1772 -17.4751 -17.4746 -7.6198 -7.6196 -4.6041 -4.6010 -4.0110 -4.0027 -3.8249 -3.8154 0.1189 0.1191 0.9063 0.9086 1.8318 1.8359 5.1231 5.1239 8.7623 8.7641 12.2755 12.2781 13.7258 13.7309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1338 0.3338 ( 3281 PWs) bands (ev): -47.3215 -47.3215 -22.1166 -22.1164 -19.3783 -19.3719 -19.2111 -19.2064 -19.1847 -19.1784 -17.4933 -17.4925 -7.5613 -7.5612 -4.7035 -4.7002 -4.1307 -4.1286 -3.7657 -3.7598 -0.0249 -0.0237 0.8348 0.8374 1.9719 1.9768 5.0121 5.0139 9.4334 9.4360 12.3522 12.3568 13.5372 13.5429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1338 0.4939 ( 3274 PWs) bands (ev): -47.3209 -47.3209 -22.0898 -22.0897 -19.3908 -19.3814 -19.2275 -19.2185 -19.1857 -19.1806 -17.4891 -17.4882 -7.5195 -7.5193 -4.7625 -4.7595 -4.2458 -4.2425 -3.7613 -3.7575 -0.2031 -0.2011 0.8173 0.8197 2.1023 2.1062 4.9067 4.9094 10.3064 10.3093 12.4246 12.4300 13.2030 13.2069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1338 0.6539 ( 3270 PWs) bands (ev): -47.3205 -47.3205 -22.0710 -22.0709 -19.4031 -19.3949 -19.2410 -19.2306 -19.1855 -19.1831 -17.4751 -17.4742 -7.5056 -7.5054 -4.7990 -4.7967 -4.2729 -4.2694 -3.7984 -3.7964 -0.3237 -0.3216 0.8395 0.8409 2.1726 2.1742 4.8400 4.8433 11.1015 11.1045 12.4726 12.4771 12.6359 12.6385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1338 0.8140 ( 3271 PWs) bands (ev): -47.3205 -47.3205 -22.0729 -22.0728 -19.4011 -19.3927 -19.2391 -19.2289 -19.1853 -19.1829 -17.4760 -17.4751 -7.5114 -7.5112 -4.7906 -4.7882 -4.2797 -4.2764 -3.7970 -3.7945 -0.3186 -0.3167 0.8572 0.8580 2.1614 2.1627 4.8270 4.8302 11.0117 11.0146 12.4463 12.4501 12.7696 12.7712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1338-0.4665 ( 3275 PWs) bands (ev): -47.3209 -47.3209 -22.0939 -22.0937 -19.3876 -19.3790 -19.2237 -19.2158 -19.1852 -19.1802 -17.4874 -17.4866 -7.5375 -7.5373 -4.7288 -4.7254 -4.2610 -4.2582 -3.7715 -3.7670 -0.1943 -0.1929 0.8699 0.8716 2.0737 2.0772 4.8747 4.8773 10.1714 10.1740 12.4315 12.4365 13.3889 13.3925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1338-0.3064 ( 3281 PWs) bands (ev): -47.3215 -47.3215 -22.1198 -22.1197 -19.3777 -19.3724 -19.2106 -19.2068 -19.1839 -19.1783 -17.4845 -17.4839 -7.5875 -7.5874 -4.6357 -4.6324 -4.1596 -4.1559 -3.7957 -3.7885 -0.0229 -0.0223 0.9101 0.9121 1.9377 1.9419 4.9794 4.9810 9.3116 9.3140 12.3548 12.3585 13.7566 13.7622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1338-0.1464 ( 3288 PWs) bands (ev): -47.3221 -47.3221 -22.1382 -22.1381 -19.3771 -19.3752 -19.2108 -19.2091 -19.1801 -19.1773 -17.4654 -17.4651 -7.6400 -7.6399 -4.5291 -4.5267 -4.0677 -4.0591 -3.8360 -3.8264 0.1157 0.1158 0.9662 0.9677 1.8068 1.8095 5.1054 5.1061 8.6881 8.6895 12.2666 12.2681 13.9825 13.9869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1338 0.0137 ( 3287 PWs) bands (ev): -47.3223 -47.3223 -22.1441 -22.1441 -19.3780 -19.3775 -19.2120 -19.2114 -19.1776 -19.1775 -17.4580 -17.4579 -7.6555 -7.6555 -4.5032 -4.5021 -4.0346 -4.0333 -3.8213 -3.8213 0.1702 0.1702 0.9729 0.9736 1.7593 1.7604 5.1706 5.1706 8.4822 8.4826 12.2345 12.2350 14.0633 14.0665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2462 0.2859 ( 3279 PWs) bands (ev): -47.3215 -47.3215 -22.1163 -22.1162 -19.3782 -19.3742 -19.2134 -19.2099 -19.1797 -19.1762 -17.4873 -17.4868 -7.6547 -7.6546 -4.5411 -4.5383 -4.2000 -4.1968 -3.8326 -3.8266 0.0028 0.0033 1.0272 1.0277 1.9643 1.9662 5.0162 5.0176 9.3898 9.3916 11.9584 11.9603 13.6168 13.6217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2462 0.4460 ( 3273 PWs) bands (ev): -47.3209 -47.3209 -22.0952 -22.0951 -19.3850 -19.3773 -19.2225 -19.2141 -19.1812 -19.1772 -17.4911 -17.4902 -7.5849 -7.5847 -4.6758 -4.6722 -4.2874 -4.2836 -3.7926 -3.7886 -0.1669 -0.1656 0.9609 0.9614 2.0797 2.0814 4.8847 4.8875 10.2202 10.2224 12.0595 12.0629 13.6544 13.6572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2462 0.6060 ( 3267 PWs) bands (ev): -47.3205 -47.3205 -22.0766 -22.0765 -19.3982 -19.3885 -19.2375 -19.2250 -19.1819 -19.1792 -17.4793 -17.4782 -7.5359 -7.5356 -4.7828 -4.7799 -4.2831 -4.2789 -3.8085 -3.8056 -0.2840 -0.2819 0.9004 0.9010 2.1589 2.1595 4.8206 4.8245 11.0776 11.0806 12.1110 12.1145 13.0183 13.0193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2462 0.7661 ( 3272 PWs) bands (ev): -47.3205 -47.3205 -22.0728 -22.0728 -19.4030 -19.3928 -19.2420 -19.2287 -19.1823 -19.1797 -17.4764 -17.4752 -7.5168 -7.5165 -4.8136 -4.8110 -4.2573 -4.2532 -3.8141 -3.8120 -0.2906 -0.2879 0.8479 0.8493 2.1785 2.1796 4.8412 4.8455 11.2963 11.3001 12.1585 12.1625 12.7035 12.7059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2462 0.9261 ( 3261 PWs) bands (ev): -47.3208 -47.3208 -22.0877 -22.0876 -19.3922 -19.3819 -19.2307 -19.2192 -19.1824 -19.1780 -17.4929 -17.4917 -7.5292 -7.5290 -4.7790 -4.7760 -4.2373 -4.2327 -3.7670 -3.7640 -0.1792 -0.1765 0.8137 0.8158 2.1314 2.1339 4.9381 4.9417 10.5599 10.5627 11.9993 12.0031 13.2696 13.2731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2462-0.3543 ( 3274 PWs) bands (ev): -47.3214 -47.3214 -22.1110 -22.1109 -19.3790 -19.3718 -19.2140 -19.2075 -19.1814 -19.1760 -17.5061 -17.5051 -7.5795 -7.5793 -4.7183 -4.7156 -4.1340 -4.1317 -3.7518 -3.7481 -0.0031 -0.0013 0.8336 0.8355 2.0288 2.0318 5.0743 5.0767 9.6947 9.6972 11.8341 11.8369 13.4497 13.4549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2462-0.1943 ( 3288 PWs) bands (ev): -47.3220 -47.3220 -22.1289 -22.1289 -19.3763 -19.3724 -19.2103 -19.2071 -19.1781 -19.1752 -17.4945 -17.4938 -7.6548 -7.6546 -4.6201 -4.6176 -3.9905 -3.9862 -3.8196 -3.8136 0.1522 0.1529 0.9179 0.9190 1.9086 1.9112 5.1970 5.1980 8.9974 8.9993 11.7903 11.7920 13.3224 13.3274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2462-0.0342 ( 3282 PWs) bands (ev): -47.3222 -47.3222 -22.1352 -22.1352 -19.3802 -19.3782 -19.2148 -19.2129 -19.1757 -19.1752 -17.4740 -17.4737 -7.7114 -7.7113 -4.4933 -4.4914 -3.9897 -3.9876 -3.8610 -3.8610 0.2118 0.2118 1.0187 1.0193 1.8350 1.8363 5.2411 5.2411 8.6657 8.6664 11.8282 11.8290 13.3577 13.3611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2462 0.1258 ( 3298 PWs) bands (ev): -47.3220 -47.3220 -22.1305 -22.1305 -19.3797 -19.3786 -19.2147 -19.2137 -19.1772 -19.1756 -17.4726 -17.4725 -7.7101 -7.7100 -4.4467 -4.4458 -4.0922 -4.0846 -3.8719 -3.8637 0.1505 0.1506 1.0621 1.0623 1.8604 1.8614 5.1642 5.1647 8.8131 8.8142 11.8816 11.8820 13.5144 13.5162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3586 0.3980 ( 3274 PWs) bands (ev): -47.3209 -47.3209 -22.0951 -22.0951 -19.3806 -19.3762 -19.2184 -19.2129 -19.1783 -19.1760 -17.4968 -17.4963 -7.6675 -7.6672 -4.5467 -4.5425 -4.3403 -4.3354 -3.8398 -3.8368 -0.1350 -0.1341 1.1344 1.1353 2.0745 2.0756 4.8934 4.8954 10.2399 10.2414 11.6881 11.6897 13.5277 13.5328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3586 0.5581 ( 3268 PWs) bands (ev): -47.3205 -47.3205 -22.0814 -22.0814 -19.3898 -19.3817 -19.2294 -19.2185 -19.1792 -19.1767 -17.4889 -17.4879 -7.5955 -7.5953 -4.7061 -4.7029 -4.3304 -4.3254 -3.8167 -3.8136 -0.2565 -0.2550 1.0353 1.0363 2.1410 2.1416 4.8062 4.8097 11.0639 11.0661 11.6455 11.6478 13.3200 13.3247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3586 0.7182 ( 3270 PWs) bands (ev): -47.3205 -47.3205 -22.0764 -22.0764 -19.3983 -19.3882 -19.2382 -19.2247 -19.1803 -19.1776 -17.4810 -17.4798 -7.5477 -7.5474 -4.7810 -4.7781 -4.2825 -4.2779 -3.8150 -3.8123 -0.2692 -0.2669 0.9148 0.9160 2.1678 2.1684 4.8302 4.8346 11.3292 11.3327 11.7792 11.7820 13.0436 13.0447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3586 0.8782 ( 3265 PWs) bands (ev): -47.3208 -47.3208 -22.0859 -22.0859 -19.3936 -19.3826 -19.2328 -19.2200 -19.1808 -19.1767 -17.4953 -17.4940 -7.5338 -7.5335 -4.7893 -4.7864 -4.2312 -4.2260 -3.7704 -3.7682 -0.1643 -0.1613 0.8080 0.8101 2.1491 2.1501 4.9560 4.9601 10.8483 10.8507 11.6169 11.6202 13.3060 13.3091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3586 1.0383 ( 3265 PWs) bands (ev): -47.3214 -47.3214 -22.1047 -22.1047 -19.3801 -19.3712 -19.2160 -19.2077 -19.1804 -19.1747 -17.5214 -17.5203 -7.5647 -7.5645 -4.7681 -4.7660 -4.1300 -4.1260 -3.7207 -3.7188 0.0121 0.0153 0.7665 0.7691 2.0890 2.0899 5.1326 5.1357 10.1641 10.1662 11.1957 11.1978 13.5122 13.5170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3586-0.2422 ( 3273 PWs) bands (ev): -47.3219 -47.3219 -22.1202 -22.1201 -19.3743 -19.3679 -19.2075 -19.2031 -19.1776 -19.1736 -17.5272 -17.5263 -7.6402 -7.6400 -4.7012 -4.6997 -3.9890 -3.9876 -3.7481 -3.7462 0.1818 0.1835 0.8245 0.8262 2.0065 2.0072 5.2825 5.2840 9.4671 9.4689 11.0834 11.0844 13.2070 13.2114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3586-0.0821 ( 3280 PWs) bands (ev): -47.3221 -47.3221 -22.1246 -22.1246 -19.3799 -19.3738 -19.2144 -19.2093 -19.1755 -19.1740 -17.5066 -17.5058 -7.7242 -7.7240 -4.5732 -4.5716 -3.9065 -3.9063 -3.8644 -3.8628 0.2558 0.2558 0.9671 0.9682 1.9384 1.9391 5.3314 5.3314 9.0493 9.0505 11.2448 11.2448 12.9308 12.9352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3586 0.0779 ( 3291 PWs) bands (ev): -47.3219 -47.3219 -22.1195 -22.1195 -19.3833 -19.3805 -19.2187 -19.2164 -19.1762 -19.1753 -17.4884 -17.4880 -7.7642 -7.7641 -4.4304 -4.4292 -4.0675 -4.0624 -3.8948 -3.8890 0.1932 0.1937 1.1177 1.1185 1.9279 1.9289 5.2425 5.2430 9.0671 9.0681 11.4944 11.4949 12.8976 12.9004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3586 0.2380 ( 3287 PWs) bands (ev): -47.3214 -47.3214 -22.1090 -22.1090 -19.3798 -19.3788 -19.2164 -19.2155 -19.1773 -19.1766 -17.4906 -17.4905 -7.7377 -7.7374 -4.3823 -4.3812 -4.2726 -4.2687 -3.8905 -3.8858 0.0393 0.0399 1.1769 1.1773 1.9881 1.9893 5.0635 5.0639 9.5123 9.5136 11.6277 11.6282 13.1848 13.1871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4709 0.5102 ( 3272 PWs) bands (ev): -47.3205 -47.3205 -22.0835 -22.0833 -19.3823 -19.3774 -19.2203 -19.2138 -19.1789 -19.1767 -17.4994 -17.4988 -7.6535 -7.6532 -4.6363 -4.6337 -4.3461 -4.3421 -3.8388 -3.8362 -0.2311 -0.2300 1.1722 1.1736 2.1168 2.1178 4.7914 4.7937 11.0782 11.0793 11.3557 11.3573 13.1804 13.1826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4709 0.6702 ( 3273 PWs) bands (ev): -47.3205 -47.3205 -22.0819 -22.0819 -19.3897 -19.3817 -19.2290 -19.2185 -19.1800 -19.1774 -17.4878 -17.4869 -7.5888 -7.5885 -4.7095 -4.7063 -4.3288 -4.3241 -3.8143 -3.8109 -0.2612 -0.2597 1.0257 1.0264 2.1349 2.1353 4.7976 4.8010 10.9509 10.9531 11.7878 11.7903 13.3166 13.3208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4709 0.8303 ( 3265 PWs) bands (ev): -47.3208 -47.3208 -22.0894 -22.0893 -19.3905 -19.3806 -19.2293 -19.2179 -19.1811 -19.1770 -17.4935 -17.4923 -7.5490 -7.5488 -4.7549 -4.7518 -4.2501 -4.2454 -3.7738 -3.7709 -0.1686 -0.1663 0.8568 0.8583 2.1243 2.1258 4.9318 4.9355 10.5356 10.5382 11.9074 11.9111 13.4232 13.4274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4709 0.9904 ( 3270 PWs) bands (ev): -47.3214 -47.3214 -22.1041 -22.1040 -19.3803 -19.3710 -19.2158 -19.2074 -19.1814 -19.1752 -17.5234 -17.5222 -7.5491 -7.5489 -4.7873 -4.7852 -4.1239 -4.1199 -3.7115 -3.7092 0.0068 0.0103 0.7320 0.7354 2.0952 2.0979 5.1364 5.1395 10.1877 10.1900 11.2196 11.2216 13.4821 13.4858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4709 1.1504 ( 3279 PWs) bands (ev): -47.3219 -47.3219 -22.1162 -22.1161 -19.3723 -19.3643 -19.2034 -19.1991 -19.1791 -19.1736 -17.5481 -17.5473 -7.6028 -7.6025 -4.7625 -4.7615 -3.9934 -3.9911 -3.6959 -3.6946 0.1883 0.1914 0.7158 0.7197 2.0603 2.0641 5.3218 5.3235 9.9034 9.9045 10.5954 10.5966 13.2778 13.2814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4709-0.1301 ( 3283 PWs) bands (ev): -47.3220 -47.3220 -22.1173 -22.1171 -19.3768 -19.3671 -19.2101 -19.2025 -19.1769 -19.1741 -17.5406 -17.5397 -7.6915 -7.6912 -4.6556 -4.6555 -3.9349 -3.9349 -3.7653 -3.7651 0.2823 0.2823 0.8347 0.8381 2.0300 2.0344 5.3990 5.3990 9.5825 9.5835 10.5735 10.5749 12.9731 12.9777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4709 0.0300 ( 3273 PWs) bands (ev): -47.3218 -47.3218 -22.1088 -22.1087 -19.3850 -19.3771 -19.2201 -19.2138 -19.1783 -19.1758 -17.5150 -17.5142 -7.7628 -7.7625 -4.5026 -4.5016 -4.0405 -4.0393 -3.8475 -3.8466 0.2252 0.2266 1.0483 1.0518 2.0128 2.0168 5.3209 5.3220 9.5225 9.5235 10.9550 10.9558 12.6998 12.7041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4709 0.1901 ( 3270 PWs) bands (ev): -47.3213 -47.3213 -22.0981 -22.0980 -19.3842 -19.3812 -19.2209 -19.2186 -19.1798 -19.1776 -17.5020 -17.5017 -7.7743 -7.7740 -4.3773 -4.3745 -4.2615 -4.2584 -3.8918 -3.8903 0.0732 0.0744 1.2177 1.2197 2.0262 2.0283 5.1265 5.1274 9.8346 9.8356 11.3478 11.3490 12.7264 12.7297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4709 0.3501 ( 3264 PWs) bands (ev): -47.3208 -47.3208 -22.0896 -22.0895 -19.3798 -19.3777 -19.2165 -19.2153 -19.1794 -19.1774 -17.5037 -17.5036 -7.7265 -7.7262 -4.4905 -4.4894 -4.3273 -4.3259 -3.8784 -3.8779 -0.1003 -0.0992 1.2519 1.2530 2.0727 2.0738 4.9179 4.9185 10.4113 10.4122 11.4589 11.4601 13.1522 13.1558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4280-0.3870 ( 3277 PWs) bands (ev): -47.3205 -47.3205 -22.0868 -22.0867 -19.3823 -19.3764 -19.2181 -19.2124 -19.1817 -19.1786 -17.4936 -17.4932 -7.6200 -7.6198 -4.6483 -4.6445 -4.3506 -4.3477 -3.8240 -3.8194 -0.2464 -0.2453 1.1211 1.1222 2.0829 2.0834 4.7385 4.7405 10.6405 10.6418 11.8926 11.8944 13.2377 13.2401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4280-0.2269 ( 3277 PWs) bands (ev): -47.3209 -47.3209 -22.0964 -22.0962 -19.3850 -19.3772 -19.2214 -19.2137 -19.1831 -19.1787 -17.4883 -17.4876 -7.5677 -7.5676 -4.6866 -4.6830 -4.2813 -4.2782 -3.7870 -3.7824 -0.1779 -0.1768 0.9364 0.9374 2.0636 2.0662 4.8643 4.8669 10.1305 10.1329 12.2537 12.2576 13.5814 13.5838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4280-0.0669 ( 3280 PWs) bands (ev): -47.3214 -47.3214 -22.1093 -22.1091 -19.3796 -19.3713 -19.2133 -19.2067 -19.1841 -19.1774 -17.5110 -17.5100 -7.5396 -7.5395 -4.7729 -4.7702 -4.1165 -4.1141 -3.7244 -3.7205 -0.0162 -0.0135 0.7456 0.7491 2.0444 2.0493 5.0843 5.0867 9.7482 9.7511 11.9475 11.9506 13.3622 13.3656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4280 0.0932 ( 3280 PWs) bands (ev): -47.3219 -47.3219 -22.1188 -22.1186 -19.3711 -19.3632 -19.1995 -19.1964 -19.1824 -19.1755 -17.5473 -17.5466 -7.5574 -7.5573 -4.8067 -4.8046 -3.9767 -3.9750 -3.6757 -3.6724 0.1680 0.1720 0.6346 0.6401 2.0444 2.0511 5.2974 5.2989 9.5940 9.5966 11.1723 11.1733 13.2310 13.2333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4280 0.2533 ( 3274 PWs) bands (ev): -47.3220 -47.3220 -22.1167 -22.1165 -19.3730 -19.3617 -19.2033 -19.1954 -19.1790 -19.1753 -17.5600 -17.5593 -7.6266 -7.6263 -4.7356 -4.7341 -3.9356 -3.9356 -3.7014 -3.6988 0.2806 0.2806 0.6731 0.6779 2.0661 2.0738 5.4093 5.4093 9.7158 9.7174 10.5894 10.5899 13.0398 13.0437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4280-1.0272 ( 3264 PWs) bands (ev): -47.3218 -47.3218 -22.1035 -22.1032 -19.3834 -19.3710 -19.2172 -19.2079 -19.1815 -19.1774 -17.5399 -17.5389 -7.7091 -7.7087 -4.5897 -4.5884 -4.0357 -4.0332 -3.7803 -3.7782 0.2271 0.2301 0.8812 0.8874 2.0854 2.0930 5.3626 5.3639 10.0424 10.0432 10.4898 10.4915 12.8460 12.8508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4280-0.8672 ( 3264 PWs) bands (ev): -47.3213 -47.3213 -22.0887 -22.0885 -19.3887 -19.3812 -19.2244 -19.2189 -19.1846 -19.1797 -17.5159 -17.5152 -7.7535 -7.7530 -4.4488 -4.4458 -4.2386 -4.2342 -3.8465 -3.8447 0.0790 0.0816 1.1229 1.1281 2.0820 2.0877 5.1760 5.1778 10.3493 10.3499 10.9621 10.9635 12.6922 12.6973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4280-0.7071 ( 3261 PWs) bands (ev): -47.3208 -47.3208 -22.0812 -22.0810 -19.3842 -19.3801 -19.2203 -19.2176 -19.1849 -19.1803 -17.5087 -17.5084 -7.7386 -7.7381 -4.5021 -4.5001 -4.3116 -4.3094 -3.8717 -3.8694 -0.0802 -0.0784 1.2563 1.2588 2.0774 2.0796 4.9405 4.9418 10.7600 10.7606 11.3406 11.3429 12.8716 12.8767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4280-0.5470 ( 3268 PWs) bands (ev): -47.3205 -47.3205 -22.0816 -22.0814 -19.3802 -19.3757 -19.2143 -19.2129 -19.1824 -19.1787 -17.5058 -17.5057 -7.6833 -7.6829 -4.6223 -4.6197 -4.3207 -4.3200 -3.8524 -3.8489 -0.2027 -0.2012 1.2412 1.2427 2.0854 2.0859 4.7683 4.7693 11.0572 11.0581 11.4085 11.4097 12.9931 12.9953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3156-0.2748 ( 3287 PWs) bands (ev): -47.3210 -47.3210 -22.1036 -22.1034 -19.3804 -19.3740 -19.2126 -19.2092 -19.1860 -19.1808 -17.4822 -17.4818 -7.5815 -7.5814 -4.5989 -4.5944 -4.3306 -4.3285 -3.8042 -3.7968 -0.1738 -0.1730 1.0105 1.0120 1.9853 1.9880 4.7726 4.7741 9.8475 9.8493 12.4220 12.4248 13.7290 13.7310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3156-0.1148 ( 3282 PWs) bands (ev): -47.3215 -47.3215 -22.1178 -22.1177 -19.3784 -19.3718 -19.2098 -19.2058 -19.1870 -19.1799 -17.4901 -17.4894 -7.5416 -7.5415 -4.7159 -4.7124 -4.1247 -4.1219 -3.7606 -3.7539 -0.0363 -0.0352 0.8071 0.8103 1.9544 1.9603 4.9916 4.9931 9.3735 9.3763 12.5865 12.5924 13.5694 13.5756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3156 0.0453 ( 3276 PWs) bands (ev): -47.3220 -47.3220 -22.1267 -22.1265 -19.3713 -19.3650 -19.1983 -19.1957 -19.1862 -19.1786 -17.5251 -17.5245 -7.5246 -7.5246 -4.8178 -4.8145 -3.9457 -3.9447 -3.6961 -3.6909 0.1341 0.1373 0.6208 0.6264 1.9647 1.9730 5.2202 5.2212 9.1755 9.1785 12.1194 12.1227 13.2144 13.2157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3156 0.2054 ( 3280 PWs) bands (ev): -47.3221 -47.3221 -22.1232 -22.1229 -19.3701 -19.3604 -19.1975 -19.1908 -19.1812 -19.1781 -17.5553 -17.5551 -7.5553 -7.5551 -4.8084 -4.8054 -3.9081 -3.9080 -3.6693 -3.6646 0.2514 0.2515 0.5547 0.5601 2.0242 2.0339 5.3569 5.3570 9.3041 9.3069 11.4668 11.4681 13.0066 13.0096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3156 0.3654 ( 3287 PWs) bands (ev): -47.3218 -47.3218 -22.1061 -22.1058 -19.3798 -19.3660 -19.2107 -19.2011 -19.1848 -19.1794 -17.5514 -17.5505 -7.6241 -7.6237 -4.6895 -4.6869 -4.0135 -4.0114 -3.7208 -3.7167 0.1942 0.1994 0.6984 0.7065 2.1001 2.1099 5.3487 5.3497 9.7625 9.7649 11.1113 11.1124 12.8340 12.8380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3156-0.9151 ( 3273 PWs) bands (ev): -47.3213 -47.3213 -22.0851 -22.0848 -19.3905 -19.3795 -19.2251 -19.2169 -19.1892 -19.1820 -17.5257 -17.5247 -7.6850 -7.6845 -4.5427 -4.5403 -4.2086 -4.2044 -3.7961 -3.7924 0.0407 0.0450 0.9454 0.9530 2.1336 2.1420 5.1961 5.1978 10.4686 10.4708 11.0935 11.0943 12.7559 12.7607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3156-0.7550 ( 3258 PWs) bands (ev): -47.3207 -47.3207 -22.0737 -22.0735 -19.3901 -19.3846 -19.2260 -19.2213 -19.1905 -19.1835 -17.5092 -17.5086 -7.7013 -7.7008 -4.5316 -4.5291 -4.3182 -4.3150 -3.8391 -3.8354 -0.1049 -0.1021 1.1453 1.1504 2.1091 2.1143 4.9615 4.9634 11.0880 11.0901 11.3485 11.3498 12.7521 12.7571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3156-0.5950 ( 3274 PWs) bands (ev): -47.3205 -47.3205 -22.0768 -22.0765 -19.3839 -19.3777 -19.2170 -19.2143 -19.1880 -19.1827 -17.5052 -17.5050 -7.6738 -7.6733 -4.6317 -4.6281 -4.3169 -4.3159 -3.8378 -3.8329 -0.1977 -0.1957 1.2118 1.2142 2.0695 2.0707 4.7537 4.7553 11.0740 11.0760 11.6893 11.6899 12.8097 12.8128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3156-0.4349 ( 3286 PWs) bands (ev): -47.3205 -47.3205 -22.0888 -22.0886 -19.3800 -19.3736 -19.2112 -19.2094 -19.1854 -19.1807 -17.4956 -17.4956 -7.6276 -7.6274 -4.6241 -4.6191 -4.3564 -4.3559 -3.8226 -3.8161 -0.2269 -0.2254 1.1546 1.1564 2.0304 2.0309 4.6764 4.6777 10.4898 10.4901 12.0718 12.0734 13.1557 13.1587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2032-0.1627 ( 3293 PWs) bands (ev): -47.3216 -47.3216 -22.1257 -22.1256 -19.3776 -19.3723 -19.2074 -19.2050 -19.1887 -19.1816 -17.4704 -17.4701 -7.5548 -7.5547 -4.6118 -4.6080 -4.1868 -4.1798 -3.7943 -3.7841 -0.0433 -0.0429 0.8962 0.8989 1.8614 1.8662 4.9004 4.9016 9.1214 9.1236 12.7457 12.7493 14.2787 14.2851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2032-0.0026 ( 3289 PWs) bands (ev): -47.3221 -47.3221 -22.1362 -22.1360 -19.3729 -19.3686 -19.2013 -19.1988 -19.1872 -19.1806 -17.4922 -17.4917 -7.5224 -7.5223 -4.7675 -4.7634 -3.9354 -3.9290 -3.7581 -3.7493 0.1036 0.1049 0.6938 0.6985 1.8562 1.8645 5.1260 5.1267 8.8467 8.8494 12.8153 12.8234 13.5850 13.5902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2032 0.1574 ( 3285 PWs) bands (ev): -47.3222 -47.3222 -22.1336 -22.1334 -19.3691 -19.3630 -19.1955 -19.1905 -19.1829 -19.1822 -17.5292 -17.5289 -7.5109 -7.5109 -4.8400 -4.8360 -3.8639 -3.8638 -3.6911 -3.6854 0.2069 0.2069 0.5424 0.5478 1.9271 1.9372 5.2693 5.2693 8.9448 8.9477 12.4086 12.4136 13.1607 13.1618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2032 0.3175 ( 3279 PWs) bands (ev): -47.3219 -47.3219 -22.1154 -22.1151 -19.3757 -19.3639 -19.2025 -19.1966 -19.1871 -19.1808 -17.5441 -17.5435 -7.5419 -7.5417 -4.7845 -4.7810 -3.9754 -3.9746 -3.6813 -3.6759 0.1485 0.1545 0.5814 0.5901 2.0455 2.0560 5.2852 5.2857 9.3950 9.3980 12.0341 12.0366 12.8248 12.8283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2032 0.4776 ( 3280 PWs) bands (ev): -47.3213 -47.3213 -22.0892 -22.0889 -19.3891 -19.3766 -19.2222 -19.2130 -19.1919 -19.1833 -17.5269 -17.5259 -7.5951 -7.5948 -4.6542 -4.6516 -4.1708 -4.1676 -3.7418 -3.7369 -0.0215 -0.0158 0.7760 0.7846 2.1393 2.1487 5.1785 5.1793 10.1044 10.1071 11.8985 11.9000 12.6397 12.6442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2032-0.8029 ( 3263 PWs) bands (ev): -47.3208 -47.3208 -22.0708 -22.0705 -19.3950 -19.3889 -19.2306 -19.2254 -19.1934 -19.1856 -17.5049 -17.5042 -7.6301 -7.6297 -4.5900 -4.5889 -4.3121 -4.3082 -3.8013 -3.7969 -0.1733 -0.1695 0.9840 0.9904 2.1503 2.1568 4.9816 4.9829 10.8583 10.8601 11.9291 11.9304 12.5978 12.6020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2032-0.6429 ( 3265 PWs) bands (ev): -47.3204 -47.3204 -22.0712 -22.0709 -19.3900 -19.3842 -19.2244 -19.2207 -19.1915 -19.1862 -17.4977 -17.4975 -7.6301 -7.6296 -4.6530 -4.6498 -4.3236 -4.3222 -3.8159 -3.8107 -0.2424 -0.2400 1.1060 1.1095 2.0933 2.0957 4.7726 4.7741 11.0999 11.1021 12.0510 12.0519 12.6492 12.6522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2032-0.4828 ( 3282 PWs) bands (ev): -47.3205 -47.3205 -22.0870 -22.0867 -19.3823 -19.3747 -19.2127 -19.2101 -19.1887 -19.1837 -17.4929 -17.4929 -7.6089 -7.6086 -4.6371 -4.6317 -4.3554 -4.3549 -3.8071 -3.7999 -0.2322 -0.2304 1.1157 1.1177 2.0138 2.0145 4.6572 4.6587 10.4802 10.4809 12.2922 12.2937 13.0879 13.0911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2032-0.3227 ( 3289 PWs) bands (ev): -47.3210 -47.3210 -22.1077 -22.1075 -19.3786 -19.3721 -19.2071 -19.2065 -19.1884 -19.1825 -17.4779 -17.4779 -7.5838 -7.5837 -4.5060 -4.4992 -4.4108 -4.4092 -3.8065 -3.7973 -0.1646 -0.1632 1.0450 1.0468 1.9278 1.9293 4.7070 4.7085 9.7114 9.7125 12.5222 12.5236 13.8154 13.8173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0909-0.0505 ( 3289 PWs) bands (ev): -47.3221 -47.3221 -22.1429 -22.1428 -19.3751 -19.3723 -19.2059 -19.2038 -19.1854 -19.1806 -17.4640 -17.4636 -7.5532 -7.5531 -4.6489 -4.6450 -4.0100 -3.9999 -3.7974 -3.7863 0.0861 0.0862 0.8274 0.8310 1.7659 1.7719 5.0593 5.0601 8.6319 8.6339 12.8339 12.8383 14.1011 14.1042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0909 0.1095 ( 3278 PWs) bands (ev): -47.3222 -47.3222 -22.1431 -22.1429 -19.3701 -19.3680 -19.1988 -19.1974 -19.1824 -19.1823 -17.4939 -17.4933 -7.5198 -7.5197 -4.7875 -4.7833 -3.8240 -3.8236 -3.7851 -3.7798 0.1671 0.1671 0.6530 0.6580 1.8197 1.8286 5.1887 5.1887 8.6658 8.6684 12.8322 12.8406 13.5666 13.5699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0909 0.2696 ( 3272 PWs) bands (ev): -47.3220 -47.3220 -22.1270 -22.1267 -19.3727 -19.3651 -19.1974 -19.1954 -19.1894 -19.1812 -17.5215 -17.5210 -7.5039 -7.5038 -4.8236 -4.8197 -3.9390 -3.9375 -3.6940 -3.6878 0.1202 0.1242 0.5821 0.5888 1.9521 1.9619 5.2017 5.2022 9.0988 9.1019 12.6305 12.6370 13.1904 13.1911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0909 0.4296 ( 3285 PWs) bands (ev): -47.3214 -47.3214 -22.0990 -22.0987 -19.3852 -19.3737 -19.2164 -19.2092 -19.1920 -19.1832 -17.5190 -17.5181 -7.5225 -7.5223 -4.7539 -4.7508 -4.1305 -4.1287 -3.7055 -3.7005 -0.0575 -0.0522 0.6789 0.6868 2.0920 2.1011 5.1236 5.1241 9.8177 9.8208 12.5118 12.5149 12.8016 12.8049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0909 0.5897 ( 3271 PWs) bands (ev): -47.3208 -47.3208 -22.0738 -22.0736 -19.3972 -19.3898 -19.2326 -19.2264 -19.1930 -19.1858 -17.4980 -17.4973 -7.5535 -7.5533 -4.6774 -4.6761 -4.2883 -4.2847 -3.7627 -3.7586 -0.2342 -0.2303 0.8448 0.8510 2.1629 2.1695 4.9821 4.9826 10.6296 10.6319 12.3715 12.3736 12.6461 12.6508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0909-0.6908 ( 3265 PWs) bands (ev): -47.3205 -47.3205 -22.0675 -22.0672 -19.3962 -19.3929 -19.2320 -19.2294 -19.1915 -19.1874 -17.4869 -17.4866 -7.5702 -7.5699 -4.6922 -4.6904 -4.3245 -4.3225 -3.7959 -3.7918 -0.3113 -0.3090 0.9769 0.9804 2.1389 2.1417 4.8160 4.8171 11.0951 11.0965 12.2698 12.2725 12.6405 12.6427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0909-0.5307 ( 3273 PWs) bands (ev): -47.3205 -47.3205 -22.0822 -22.0819 -19.3876 -19.3801 -19.2204 -19.2165 -19.1894 -19.1860 -17.4867 -17.4865 -7.5722 -7.5719 -4.6803 -4.6761 -4.3381 -4.3373 -3.7936 -3.7873 -0.2739 -0.2724 1.0282 1.0298 2.0501 2.0511 4.7002 4.7016 10.5767 10.5783 12.4413 12.4429 13.0342 13.0374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0909-0.3707 ( 3288 PWs) bands (ev): -47.3210 -47.3210 -22.1069 -22.1066 -19.3794 -19.3726 -19.2082 -19.2070 -19.1891 -19.1831 -17.4776 -17.4775 -7.5733 -7.5732 -4.5484 -4.5428 -4.3774 -4.3747 -3.7996 -3.7905 -0.1701 -0.1687 1.0208 1.0227 1.9310 1.9332 4.7110 4.7125 9.7274 9.7288 12.5821 12.5839 13.8065 13.8087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0909-0.2106 ( 3286 PWs) bands (ev): -47.3216 -47.3216 -22.1294 -22.1292 -19.3771 -19.3725 -19.2069 -19.2048 -19.1884 -19.1818 -17.4612 -17.4611 -7.5723 -7.5723 -4.4956 -4.4938 -4.2819 -4.2724 -3.8089 -3.7975 -0.0420 -0.0410 0.9655 0.9671 1.8162 1.8181 4.8597 4.8611 9.0165 9.0182 12.6995 12.7005 14.6473 14.6497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0430 0.1232 ( 3285 PWs) bands (ev): -47.3222 -47.3222 -22.1361 -22.1360 -19.3680 -19.3675 -19.1992 -19.1983 -19.1779 -19.1775 -17.5150 -17.5144 -7.5774 -7.5773 -4.7715 -4.7684 -3.8640 -3.8639 -3.7542 -3.7501 0.2059 0.2059 0.7140 0.7172 1.8997 1.9056 5.2678 5.2678 8.9122 8.9146 11.8465 11.8485 13.2810 13.2842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0430 0.2833 ( 3279 PWs) bands (ev): -47.3219 -47.3219 -22.1238 -22.1237 -19.3701 -19.3642 -19.1989 -19.1958 -19.1831 -19.1761 -17.5355 -17.5348 -7.5449 -7.5448 -4.8160 -4.8134 -3.9597 -3.9587 -3.6863 -3.6824 0.1530 0.1561 0.6423 0.6471 2.0003 2.0068 5.2580 5.2593 9.3613 9.3641 11.5630 11.5646 13.2643 13.2656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0430 0.4433 ( 3281 PWs) bands (ev): -47.3214 -47.3214 -22.1007 -22.1005 -19.3826 -19.3723 -19.2163 -19.2091 -19.1852 -19.1782 -17.5236 -17.5225 -7.5486 -7.5484 -4.7642 -4.7619 -4.1316 -4.1280 -3.7127 -3.7094 -0.0111 -0.0068 0.7214 0.7271 2.1034 2.1095 5.1419 5.1445 10.0880 10.0908 11.4989 11.5007 13.2384 13.2414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0430 0.6034 ( 3269 PWs) bands (ev): -47.3208 -47.3208 -22.0798 -22.0797 -19.3942 -19.3854 -19.2319 -19.2224 -19.1858 -19.1805 -17.4990 -17.4980 -7.5730 -7.5727 -4.7018 -4.6990 -4.2752 -4.2703 -3.7760 -3.7733 -0.1809 -0.1776 0.8809 0.8853 2.1539 2.1584 4.9713 4.9745 10.8842 10.8869 11.5932 11.5947 13.0623 13.0651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0430 0.7635 ( 3269 PWs) bands (ev): -47.3205 -47.3205 -22.0746 -22.0745 -19.3928 -19.3861 -19.2313 -19.2224 -19.1844 -19.1812 -17.4898 -17.4890 -7.5945 -7.5942 -4.6967 -4.6940 -4.3268 -4.3231 -3.8109 -3.8077 -0.2685 -0.2665 1.0244 1.0269 2.1410 2.1429 4.8148 4.8179 11.2517 11.2543 11.6873 11.6880 12.9360 12.9381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0430-0.5170 ( 3278 PWs) bands (ev): -47.3205 -47.3205 -22.0861 -22.0859 -19.3834 -19.3772 -19.2193 -19.2133 -19.1825 -19.1793 -17.4923 -17.4918 -7.6117 -7.6115 -4.6568 -4.6529 -4.3484 -4.3454 -3.8193 -3.8145 -0.2509 -0.2497 1.1022 1.1034 2.0833 2.0838 4.7385 4.7406 10.6455 10.6470 11.9506 11.9526 13.2254 13.2278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0430-0.3570 ( 3279 PWs) bands (ev): -47.3209 -47.3209 -22.1048 -22.1047 -19.3771 -19.3730 -19.2102 -19.2087 -19.1819 -19.1779 -17.4858 -17.4857 -7.6314 -7.6314 -4.5027 -4.4974 -4.3832 -4.3815 -3.8388 -3.8320 -0.1541 -0.1534 1.1122 1.1132 1.9966 1.9979 4.7870 4.7881 9.8469 9.8482 12.1151 12.1165 13.7575 13.7596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0430-0.1969 ( 3288 PWs) bands (ev): -47.3215 -47.3215 -22.1223 -22.1222 -19.3771 -19.3740 -19.2108 -19.2089 -19.1816 -19.1776 -17.4748 -17.4746 -7.6419 -7.6418 -4.4767 -4.4746 -4.2523 -4.2457 -3.8453 -3.8364 -0.0130 -0.0126 1.0432 1.0442 1.9067 1.9086 4.9527 4.9537 9.1923 9.1940 12.1921 12.1933 14.1077 14.1112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0430-0.0368 ( 3282 PWs) bands (ev): -47.3220 -47.3220 -22.1342 -22.1341 -19.3753 -19.3722 -19.2085 -19.2059 -19.1800 -19.1766 -17.4841 -17.4835 -7.6220 -7.6219 -4.6329 -4.6298 -3.9887 -3.9819 -3.8182 -3.8098 0.1291 0.1295 0.8874 0.8895 1.8626 1.8668 5.1501 5.1510 8.8506 8.8525 12.1403 12.1430 13.5415 13.5467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1553 0.2354 ( 3279 PWs) bands (ev): -47.3219 -47.3219 -22.1250 -22.1250 -19.3730 -19.3681 -19.2059 -19.2022 -19.1784 -19.1743 -17.5183 -17.5175 -7.6175 -7.6173 -4.7185 -4.7163 -3.9728 -3.9718 -3.7527 -3.7495 0.1634 0.1648 0.8067 0.8083 1.9689 1.9713 5.2451 5.2465 9.2594 9.2616 11.4500 11.4512 13.2743 13.2785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1553 0.3954 ( 3267 PWs) bands (ev): -47.3214 -47.3214 -22.1066 -22.1065 -19.3797 -19.3711 -19.2150 -19.2072 -19.1814 -19.1754 -17.5179 -17.5168 -7.5545 -7.5543 -4.7738 -4.7715 -4.1238 -4.1203 -3.7209 -3.7182 0.0026 0.0055 0.7567 0.7595 2.0732 2.0760 5.1159 5.1188 9.9797 9.9822 11.4843 11.4865 13.4628 13.4668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1553 0.5555 ( 3267 PWs) bands (ev): -47.3208 -47.3208 -22.0851 -22.0851 -19.3939 -19.3832 -19.2328 -19.2206 -19.1820 -19.1776 -17.4951 -17.4938 -7.5311 -7.5308 -4.7853 -4.7825 -4.2335 -4.2284 -3.7681 -3.7657 -0.1729 -0.1697 0.8036 0.8062 2.1491 2.1513 4.9569 4.9608 10.7926 10.7953 11.7154 11.7185 13.2335 13.2360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1553 0.7155 ( 3271 PWs) bands (ev): -47.3205 -47.3205 -22.0745 -22.0745 -19.3996 -19.3898 -19.2392 -19.2261 -19.1815 -19.1788 -17.4804 -17.4793 -7.5428 -7.5425 -4.7820 -4.7793 -4.2804 -4.2760 -3.8131 -3.8107 -0.2775 -0.2751 0.9033 0.9049 2.1708 2.1719 4.8352 4.8394 11.3757 11.3797 11.8015 11.8036 12.9291 12.9296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1553 0.8756 ( 3274 PWs) bands (ev): -47.3205 -47.3205 -22.0812 -22.0811 -19.3910 -19.3827 -19.2303 -19.2195 -19.1804 -19.1778 -17.4863 -17.4854 -7.5794 -7.5791 -4.7216 -4.7183 -4.3224 -4.3178 -3.8119 -3.8085 -0.2655 -0.2639 1.0042 1.0049 2.1373 2.1377 4.7994 4.8029 10.9545 10.9569 11.8528 11.8554 13.2901 13.2940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1553-0.4049 ( 3274 PWs) bands (ev): -47.3209 -47.3209 -22.0983 -22.0982 -19.3805 -19.3753 -19.2175 -19.2117 -19.1794 -19.1763 -17.4924 -17.4918 -7.6371 -7.6369 -4.5776 -4.5734 -4.3310 -4.3270 -3.8267 -3.8225 -0.1499 -0.1492 1.0842 1.0843 2.0584 2.0595 4.8651 4.8672 10.1083 10.1100 11.8971 11.8992 13.6925 13.6954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1553-0.2448 ( 3292 PWs) bands (ev): -47.3215 -47.3215 -22.1155 -22.1155 -19.3782 -19.3764 -19.2139 -19.2125 -19.1784 -19.1763 -17.4837 -17.4835 -7.6977 -7.6975 -4.4240 -4.4225 -4.2626 -4.2575 -3.8725 -3.8660 0.0148 0.0150 1.1198 1.1199 1.9573 1.9586 5.0162 5.0169 9.3534 9.3549 11.8502 11.8508 13.5876 13.5902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1553-0.0848 ( 3293 PWs) bands (ev): -47.3220 -47.3220 -22.1275 -22.1275 -19.3805 -19.3786 -19.2156 -19.2140 -19.1767 -19.1753 -17.4782 -17.4779 -7.7233 -7.7231 -4.4545 -4.4531 -4.0748 -4.0679 -3.8777 -3.8700 0.1623 0.1625 1.0706 1.0707 1.8829 1.8839 5.1878 5.1883 8.8868 8.8879 11.7677 11.7683 13.3088 13.3115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1553 0.0753 ( 3279 PWs) bands (ev): -47.3221 -47.3221 -22.1319 -22.1319 -19.3775 -19.3734 -19.2118 -19.2082 -19.1757 -19.1746 -17.4949 -17.4942 -7.6899 -7.6898 -4.5947 -4.5925 -3.8854 -3.8833 -3.8741 -3.8736 0.2265 0.2265 0.9379 0.9385 1.8881 1.8897 5.2805 5.2805 8.8519 8.8533 11.6017 11.6026 13.1558 13.1605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2677 0.3475 ( 3272 PWs) bands (ev): -47.3214 -47.3214 -22.1046 -22.1046 -19.3812 -19.3736 -19.2174 -19.2107 -19.1795 -19.1752 -17.5125 -17.5115 -7.6355 -7.6352 -4.6517 -4.6493 -4.1668 -4.1634 -3.7698 -3.7678 0.0237 0.0258 0.9164 0.9187 2.0636 2.0652 5.1197 5.1223 9.9616 9.9634 11.3285 11.3303 13.3089 13.3149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2677 0.5076 ( 3265 PWs) bands (ev): -47.3208 -47.3208 -22.0868 -22.0868 -19.3921 -19.3818 -19.2313 -19.2191 -19.1806 -19.1766 -17.4957 -17.4944 -7.5518 -7.5515 -4.7609 -4.7578 -4.2471 -4.2419 -3.7742 -3.7719 -0.1616 -0.1589 0.8488 0.8508 2.1413 2.1423 4.9504 4.9544 10.7708 10.7730 11.6310 11.6342 13.3711 13.3745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2677 0.6676 ( 3271 PWs) bands (ev): -47.3205 -47.3205 -22.0742 -22.0742 -19.4029 -19.3917 -19.2424 -19.2277 -19.1806 -19.1779 -17.4764 -17.4751 -7.5188 -7.5185 -4.8256 -4.8229 -4.2468 -4.2424 -3.8220 -3.8199 -0.2738 -0.2710 0.8462 0.8474 2.1802 2.1805 4.8392 4.8439 11.3760 11.3799 12.0763 12.0816 12.7105 12.7145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2677 0.8277 ( 3275 PWs) bands (ev): -47.3205 -47.3205 -22.0761 -22.0760 -19.3993 -19.3888 -19.2391 -19.2253 -19.1803 -19.1777 -17.4800 -17.4787 -7.5412 -7.5409 -4.7912 -4.7883 -4.2751 -4.2705 -3.8160 -3.8134 -0.2702 -0.2678 0.8996 0.9008 2.1701 2.1706 4.8316 4.8360 11.3239 11.3274 11.8435 11.8466 12.9995 13.0002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2677 0.9877 ( 3270 PWs) bands (ev): -47.3208 -47.3208 -22.0899 -22.0899 -19.3870 -19.3791 -19.2258 -19.2163 -19.1798 -19.1763 -17.4971 -17.4961 -7.6125 -7.6122 -4.6582 -4.6546 -4.2978 -4.2927 -3.7968 -3.7942 -0.1493 -0.1474 0.9902 0.9919 2.1132 2.1145 4.9299 4.9332 10.5343 10.5362 11.6486 11.6513 13.4777 13.4831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2677-0.2927 ( 3268 PWs) bands (ev): -47.3214 -47.3214 -22.1055 -22.1054 -19.3816 -19.3768 -19.2180 -19.2139 -19.1784 -19.1759 -17.5005 -17.4999 -7.7107 -7.7104 -4.4991 -4.4965 -4.2156 -4.2129 -3.8419 -3.8392 0.0393 0.0405 1.0928 1.0944 2.0240 2.0257 5.0961 5.0978 9.7149 9.7163 11.4902 11.4915 13.1101 13.1152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2677-0.1327 ( 3286 PWs) bands (ev): -47.3219 -47.3219 -22.1158 -22.1158 -19.3849 -19.3830 -19.2204 -19.2188 -19.1763 -19.1757 -17.4894 -17.4892 -7.7893 -7.7891 -4.3884 -4.3877 -4.0839 -4.0789 -3.9111 -3.9058 0.2073 0.2079 1.1618 1.1626 1.9372 1.9382 5.2616 5.2620 9.1215 9.1224 11.4189 11.4193 12.7214 12.7233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2677 0.0274 ( 3274 PWs) bands (ev): -47.3220 -47.3220 -22.1198 -22.1198 -19.3865 -19.3838 -19.2213 -19.2188 -19.1754 -19.1749 -17.4889 -17.4886 -7.8011 -7.8011 -4.4052 -4.4043 -3.9931 -3.9922 -3.9162 -3.9162 0.2734 0.2734 1.1379 1.1388 1.9134 1.9143 5.3370 5.3370 8.9523 8.9527 11.3439 11.3440 12.6159 12.6179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2677 0.1874 ( 3281 PWs) bands (ev): -47.3219 -47.3219 -22.1167 -22.1166 -19.3819 -19.3760 -19.2170 -19.2124 -19.1769 -19.1748 -17.5051 -17.5044 -7.7371 -7.7369 -4.5265 -4.5251 -4.0262 -4.0246 -3.8486 -3.8457 0.1999 0.2008 1.0302 1.0320 1.9722 1.9739 5.2750 5.2760 9.2735 9.2748 11.2553 11.2560 12.8889 12.8934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3801 0.4596 ( 3263 PWs) bands (ev): -47.3208 -47.3208 -22.0842 -22.0841 -19.3895 -19.3817 -19.2280 -19.2188 -19.1822 -19.1779 -17.5006 -17.4997 -7.6228 -7.6225 -4.6432 -4.6398 -4.3031 -4.2979 -3.7969 -3.7947 -0.1470 -0.1446 0.9934 0.9967 2.1304 2.1335 4.9545 4.9578 10.8447 10.8463 11.3880 11.3902 13.2129 13.2175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3801 0.6197 ( 3275 PWs) bands (ev): -47.3205 -47.3205 -22.0739 -22.0738 -19.4005 -19.3908 -19.2399 -19.2269 -19.1819 -19.1792 -17.4795 -17.4784 -7.5368 -7.5365 -4.7883 -4.7856 -4.2758 -4.2714 -3.8128 -3.8105 -0.2818 -0.2793 0.8902 0.8919 2.1730 2.1742 4.8374 4.8415 11.3622 11.3661 11.8728 11.8749 12.8765 12.8768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3801 0.7798 ( 3267 PWs) bands (ev): -47.3205 -47.3205 -22.0732 -22.0731 -19.4030 -19.3926 -19.2421 -19.2285 -19.1819 -19.1793 -17.4762 -17.4750 -7.5159 -7.5156 -4.8178 -4.8152 -4.2539 -4.2497 -3.8158 -3.8138 -0.2873 -0.2846 0.8452 0.8465 2.1788 2.1797 4.8405 4.8449 11.3000 11.3038 12.1733 12.1780 12.6912 12.6943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3801 0.9398 ( 3267 PWs) bands (ev): -47.3208 -47.3208 -22.0836 -22.0836 -19.3928 -19.3832 -19.2315 -19.2205 -19.1824 -19.1780 -17.4979 -17.4967 -7.5685 -7.5682 -4.7272 -4.7241 -4.2639 -4.2588 -3.7767 -3.7745 -0.1659 -0.1630 0.8762 0.8794 2.1477 2.1506 4.9619 4.9656 10.9070 10.9094 11.4797 11.4821 13.2229 13.2257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3801 1.0999 ( 3270 PWs) bands (ev): -47.3213 -47.3213 -22.0969 -22.0967 -19.3847 -19.3763 -19.2205 -19.2141 -19.1816 -19.1769 -17.5172 -17.5162 -7.6780 -7.6776 -4.5830 -4.5806 -4.1953 -4.1912 -3.7893 -3.7878 0.0421 0.0448 0.9750 0.9793 2.0883 2.0928 5.1545 5.1570 10.2383 10.2394 11.0233 11.0248 13.0711 13.0771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3801-0.1806 ( 3267 PWs) bands (ev): -47.3218 -47.3218 -22.1044 -22.1043 -19.3881 -19.3805 -19.2233 -19.2171 -19.1791 -19.1768 -17.5127 -17.5120 -7.7961 -7.7958 -4.4442 -4.4433 -4.0571 -4.0559 -3.8761 -3.8755 0.2412 0.2425 1.1144 1.1183 2.0138 2.0183 5.3365 5.3374 9.5625 9.5634 10.9304 10.9312 12.5089 12.5125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3801-0.0205 ( 3274 PWs) bands (ev): -47.3220 -47.3220 -22.1054 -22.1053 -19.3927 -19.3899 -19.2270 -19.2244 -19.1776 -19.1772 -17.5000 -17.4998 -7.8616 -7.8615 -4.3367 -4.3365 -3.9978 -3.9977 -3.9591 -3.9591 0.3233 0.3233 1.2342 1.2358 1.9594 1.9613 5.4133 5.4133 9.2506 9.2508 11.0486 11.0488 12.0846 12.0856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3801 0.1395 ( 3266 PWs) bands (ev): -47.3218 -47.3218 -22.1025 -22.1024 -19.3904 -19.3870 -19.2256 -19.2227 -19.1790 -19.1774 -17.5020 -17.5017 -7.8390 -7.8388 -4.3455 -4.3450 -4.0866 -4.0847 -3.9306 -3.9285 0.2527 0.2537 1.2313 1.2335 1.9826 1.9850 5.3340 5.3344 9.4442 9.4448 11.1086 11.1093 12.2434 12.2453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3801 0.2996 ( 3268 PWs) bands (ev): -47.3213 -47.3213 -22.0956 -22.0954 -19.3856 -19.3794 -19.2218 -19.2171 -19.1813 -19.1776 -17.5100 -17.5094 -7.7420 -7.7417 -4.4659 -4.4630 -4.2314 -4.2275 -3.8452 -3.8440 0.0658 0.0678 1.1225 1.1262 2.0596 2.0636 5.1478 5.1496 10.0578 10.0588 11.1670 11.1683 12.8159 12.8210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4924 0.5718 ( 3272 PWs) bands (ev): -47.3205 -47.3205 -22.0736 -22.0734 -19.3942 -19.3874 -19.2325 -19.2237 -19.1851 -19.1819 -17.4884 -17.4876 -7.5857 -7.5854 -4.7046 -4.7020 -4.3228 -4.3193 -3.8084 -3.8051 -0.2761 -0.2740 1.0045 1.0072 2.1447 2.1467 4.8183 4.8213 11.2420 11.2447 11.7636 11.7643 12.8995 12.9016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4924 0.7319 ( 3270 PWs) bands (ev): -47.3205 -47.3205 -22.0739 -22.0738 -19.4003 -19.3917 -19.2385 -19.2279 -19.1847 -19.1823 -17.4767 -17.4757 -7.5164 -7.5162 -4.7880 -4.7854 -4.2811 -4.2776 -3.7988 -3.7961 -0.3117 -0.3098 0.8673 0.8680 2.1587 2.1599 4.8232 4.8265 11.0050 11.0079 12.3883 12.3920 12.8288 12.8301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4924 0.8919 ( 3268 PWs) bands (ev): -47.3208 -47.3208 -22.0824 -22.0823 -19.3950 -19.3852 -19.2324 -19.2223 -19.1860 -19.1808 -17.4944 -17.4933 -7.5246 -7.5244 -4.7656 -4.7629 -4.2454 -4.2409 -3.7601 -3.7571 -0.2029 -0.1997 0.7962 0.8001 2.1488 2.1531 4.9589 4.9621 10.6409 10.6439 12.0235 12.0260 13.0613 13.0627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4924 1.0520 ( 3271 PWs) bands (ev): -47.3213 -47.3213 -22.0938 -22.0935 -19.3859 -19.3751 -19.2202 -19.2127 -19.1859 -19.1791 -17.5259 -17.5248 -7.6131 -7.6128 -4.6668 -4.6645 -4.1688 -4.1647 -3.7463 -3.7432 0.0111 0.0154 0.8227 0.8291 2.1249 2.1319 5.1720 5.1744 10.3457 10.3481 11.1296 11.1308 13.0780 13.0827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4924 1.2120 ( 3268 PWs) bands (ev): -47.3218 -47.3218 -22.0988 -22.0986 -19.3871 -19.3743 -19.2217 -19.2112 -19.1827 -19.1788 -17.5369 -17.5359 -7.7446 -7.7442 -4.5307 -4.5292 -4.0502 -4.0476 -3.8108 -3.8084 0.2432 0.2461 0.9444 0.9510 2.0901 2.0984 5.3774 5.3785 10.0990 10.0998 10.4649 10.4669 12.6913 12.6959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4924-0.0685 ( 3261 PWs) bands (ev): -47.3219 -47.3219 -22.0954 -22.0953 -19.3954 -19.3849 -19.2304 -19.2204 -19.1810 -19.1800 -17.5230 -17.5222 -7.8527 -7.8524 -4.3882 -4.3873 -3.9883 -3.9882 -3.9196 -3.9183 0.3533 0.3533 1.1472 1.1532 2.0406 2.0481 5.4733 5.4734 9.7449 9.7455 10.5363 10.5379 12.1312 12.1334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4924 0.0916 ( 3258 PWs) bands (ev): -47.3217 -47.3217 -22.0890 -22.0888 -19.3962 -19.3928 -19.2310 -19.2278 -19.1833 -19.1807 -17.5107 -17.5104 -7.8823 -7.8820 -4.2881 -4.2875 -4.1022 -4.1013 -3.9545 -3.9538 0.2957 0.2970 1.3113 1.3140 2.0061 2.0090 5.3942 5.3946 9.7978 9.7980 10.9101 10.9111 11.8289 11.8304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4924 0.2517 ( 3258 PWs) bands (ev): -47.3212 -47.3212 -22.0836 -22.0834 -19.3902 -19.3864 -19.2263 -19.2234 -19.1861 -19.1815 -17.5117 -17.5114 -7.8212 -7.8207 -4.3202 -4.3157 -4.2754 -4.2703 -3.9135 -3.9117 0.1208 0.1227 1.2944 1.2975 2.0420 2.0451 5.1819 5.1828 10.2818 10.2821 11.1276 11.1296 12.2543 12.2573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4924 0.4117 ( 3257 PWs) bands (ev): -47.3208 -47.3208 -22.0784 -22.0782 -19.3876 -19.3824 -19.2244 -19.2193 -19.1867 -19.1811 -17.5077 -17.5071 -7.7035 -7.7030 -4.5303 -4.5273 -4.3260 -4.3221 -3.8410 -3.8381 -0.1041 -0.1017 1.1615 1.1657 2.1036 2.1078 4.9545 4.9566 10.9803 10.9813 11.2601 11.2624 12.8987 12.9047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4065-0.3254 ( 3275 PWs) bands (ev): -47.3205 -47.3205 -22.0778 -22.0776 -19.3934 -19.3862 -19.2296 -19.2230 -19.1875 -19.1849 -17.4812 -17.4807 -7.5416 -7.5414 -4.7290 -4.7259 -4.3173 -4.3154 -3.7900 -3.7856 -0.3072 -0.3060 0.9463 0.9471 2.1073 2.1085 4.7672 4.7692 10.7381 10.7403 12.4207 12.4227 12.9991 13.0003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4065-0.1653 ( 3280 PWs) bands (ev): -47.3209 -47.3209 -22.0869 -22.0867 -19.3928 -19.3836 -19.2283 -19.2207 -19.1890 -19.1833 -17.4883 -17.4874 -7.5014 -7.5012 -4.7666 -4.7638 -4.2461 -4.2436 -3.7493 -3.7453 -0.2310 -0.2287 0.7839 0.7874 2.1070 2.1121 4.9126 4.9146 10.2915 10.2944 12.6616 12.6679 13.0466 13.0505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4065-0.0052 ( 3276 PWs) bands (ev): -47.3214 -47.3214 -22.0976 -22.0974 -19.3850 -19.3736 -19.2172 -19.2100 -19.1896 -19.1814 -17.5226 -17.5216 -7.5426 -7.5424 -4.7428 -4.7401 -4.1377 -4.1349 -3.7124 -3.7079 -0.0363 -0.0312 0.7054 0.7129 2.1074 2.1157 5.1420 5.1436 9.9555 9.9585 11.9613 11.9632 12.9833 12.9866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4065 0.1548 ( 3283 PWs) bands (ev): -47.3218 -47.3218 -22.1017 -22.1013 -19.3830 -19.3678 -19.2152 -19.2033 -19.1856 -19.1806 -17.5508 -17.5498 -7.6547 -7.6543 -4.6395 -4.6368 -4.0269 -4.0247 -3.7449 -3.7405 0.2080 0.2132 0.7415 0.7500 2.1143 2.1247 5.3657 5.3666 9.8184 9.8206 11.0914 11.0925 12.6833 12.6871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4065 0.3149 ( 3266 PWs) bands (ev): -47.3219 -47.3219 -22.0948 -22.0945 -19.3913 -19.3746 -19.2269 -19.2105 -19.1833 -19.1821 -17.5471 -17.5459 -7.7813 -7.7809 -4.4854 -4.4830 -3.9891 -3.9890 -3.8395 -3.8359 0.3511 0.3511 0.9226 0.9301 2.1127 2.1235 5.4865 5.4865 9.9514 9.9521 10.5105 10.5120 12.3908 12.3926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4065-0.9656 ( 3259 PWs) bands (ev): -47.3217 -47.3217 -22.0827 -22.0824 -19.3986 -19.3877 -19.2340 -19.2235 -19.1871 -19.1833 -17.5269 -17.5261 -7.8562 -7.8557 -4.3414 -4.3394 -4.0954 -4.0924 -3.9152 -3.9117 0.3037 0.3059 1.1887 1.1960 2.0766 2.0855 5.4277 5.4284 10.3192 10.3205 10.4755 10.4779 12.0557 12.0568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4065-0.8056 ( 3267 PWs) bands (ev): -47.3212 -47.3212 -22.0743 -22.0740 -19.3943 -19.3901 -19.2300 -19.2264 -19.1913 -19.1849 -17.5167 -17.5165 -7.8442 -7.8436 -4.3081 -4.3054 -4.2580 -4.2560 -3.9277 -3.9243 0.1512 0.1536 1.3381 1.3414 2.0412 2.0442 5.2072 5.2081 10.6323 10.6327 11.0801 11.0825 11.9986 12.0015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4065-0.6455 ( 3262 PWs) bands (ev): -47.3207 -47.3207 -22.0722 -22.0719 -19.3882 -19.3827 -19.2224 -19.2199 -19.1922 -19.1849 -17.5135 -17.5133 -7.7569 -7.7562 -4.5078 -4.5047 -4.2818 -4.2809 -3.8764 -3.8722 -0.0496 -0.0472 1.2831 1.2863 2.0625 2.0650 4.9447 4.9461 11.0910 11.0926 11.3972 11.3987 12.6008 12.6065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4065-0.4854 ( 3267 PWs) bands (ev): -47.3205 -47.3205 -22.0735 -22.0732 -19.3883 -19.3824 -19.2233 -19.2187 -19.1893 -19.1844 -17.4990 -17.4986 -7.6394 -7.6390 -4.6488 -4.6456 -4.3265 -4.3248 -3.8211 -3.8163 -0.2333 -0.2311 1.1281 1.1312 2.0940 2.0962 4.7741 4.7759 11.1127 11.1148 11.8606 11.8611 12.7566 12.7596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2941-0.2132 ( 3288 PWs) bands (ev): -47.3210 -47.3210 -22.0949 -22.0946 -19.3878 -19.3794 -19.2208 -19.2158 -19.1904 -19.1845 -17.4823 -17.4819 -7.5111 -7.5110 -4.7261 -4.7226 -4.2624 -4.2615 -3.7594 -3.7536 -0.2218 -0.2212 0.8427 0.8452 2.0353 2.0402 4.8309 4.8320 10.0203 10.0229 12.7921 12.7972 13.4462 13.4495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2941-0.0532 ( 3276 PWs) bands (ev): -47.3215 -47.3215 -22.1066 -22.1064 -19.3824 -19.3724 -19.2123 -19.2072 -19.1915 -19.1827 -17.5090 -17.5082 -7.4993 -7.4992 -4.7845 -4.7811 -4.1097 -4.1092 -3.7062 -3.7008 -0.0612 -0.0572 0.6705 0.6770 2.0395 2.0480 5.0704 5.0712 9.6280 9.6311 12.7488 12.7558 13.1106 13.1122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2941 0.1069 ( 3285 PWs) bands (ev): -47.3219 -47.3219 -22.1116 -22.1112 -19.3777 -19.3643 -19.2058 -19.1974 -19.1872 -19.1813 -17.5478 -17.5471 -7.5615 -7.5612 -4.7550 -4.7516 -3.9878 -3.9867 -3.6902 -3.6847 0.1578 0.1643 0.5980 0.6072 2.0684 2.0793 5.3064 5.3067 9.4672 9.4701 11.9679 11.9700 12.6709 12.6747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2941 0.2670 ( 3285 PWs) bands (ev): -47.3220 -47.3220 -22.1037 -22.1033 -19.3832 -19.3652 -19.2161 -19.1991 -19.1837 -19.1822 -17.5610 -17.5600 -7.6730 -7.6726 -4.6241 -4.6208 -3.9625 -3.9624 -3.7529 -3.7479 0.3177 0.3177 0.6836 0.6909 2.1145 2.1264 5.4460 5.4461 9.5929 9.5951 11.2732 11.2746 12.3390 12.3417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2941 0.4270 ( 3276 PWs) bands (ev): -47.3217 -47.3217 -22.0866 -22.0863 -19.3941 -19.3778 -19.2295 -19.2138 -19.1886 -19.1840 -17.5430 -17.5419 -7.7719 -7.7714 -4.4564 -4.4535 -4.0716 -4.0688 -3.8442 -3.8392 0.2685 0.2726 0.9534 0.9623 2.1338 2.1451 5.4195 5.4199 10.0485 10.0501 10.9812 10.9822 12.1736 12.1749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2941-0.8535 ( 3265 PWs) bands (ev): -47.3212 -47.3212 -22.0721 -22.0718 -19.3963 -19.3880 -19.2316 -19.2244 -19.1939 -19.1861 -17.5228 -17.5222 -7.8061 -7.8055 -4.3526 -4.3516 -4.2541 -4.2501 -3.8944 -3.8897 0.1271 0.1304 1.2082 1.2155 2.0939 2.1020 5.2195 5.2205 10.7155 10.7176 11.1552 11.1570 12.1949 12.1964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2941-0.6934 ( 3267 PWs) bands (ev): -47.3207 -47.3207 -22.0684 -22.0680 -19.3899 -19.3838 -19.2234 -19.2205 -19.1957 -19.1872 -17.5153 -17.5152 -7.7641 -7.7634 -4.5105 -4.5069 -4.2688 -4.2680 -3.8786 -3.8737 -0.0344 -0.0317 1.2960 1.2992 2.0518 2.0540 4.9420 4.9435 11.1522 11.1557 11.6234 11.6246 12.3577 12.3602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2941-0.5333 ( 3270 PWs) bands (ev): -47.3204 -47.3204 -22.0737 -22.0733 -19.3855 -19.3781 -19.2164 -19.2147 -19.1924 -19.1858 -17.5063 -17.5063 -7.6743 -7.6737 -4.6351 -4.6307 -4.3080 -4.3074 -3.8315 -3.8255 -0.1842 -0.1818 1.2099 1.2126 2.0471 2.0483 4.7321 4.7338 11.0663 11.0691 11.9739 11.9742 12.6021 12.6056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2941-0.3733 ( 3272 PWs) bands (ev): -47.3205 -47.3205 -22.0831 -22.0828 -19.3866 -19.3791 -19.2191 -19.2153 -19.1892 -19.1856 -17.4878 -17.4876 -7.5788 -7.5785 -4.6729 -4.6684 -4.3412 -4.3404 -3.7959 -3.7895 -0.2664 -0.2648 1.0436 1.0453 2.0438 2.0447 4.6926 4.6941 10.5600 10.5614 12.4135 12.4151 13.0465 13.0497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1817-0.1011 ( 3280 PWs) bands (ev): -47.3215 -47.3215 -22.1165 -22.1163 -19.3795 -19.3718 -19.2087 -19.2055 -19.1906 -19.1822 -17.4914 -17.4908 -7.5082 -7.5081 -4.7529 -4.7491 -4.1101 -4.1074 -3.7400 -3.7331 -0.0537 -0.0520 0.7402 0.7445 1.9561 1.9634 4.9888 4.9899 9.3755 9.3784 12.8775 12.8854 13.6257 13.6307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1817 0.0590 ( 3272 PWs) bands (ev): -47.3219 -47.3219 -22.1238 -22.1235 -19.3731 -19.3644 -19.1977 -19.1958 -19.1886 -19.1809 -17.5294 -17.5288 -7.5102 -7.5101 -4.8217 -4.8179 -3.9480 -3.9473 -3.6839 -3.6780 0.1278 0.1325 0.5723 0.5796 1.9811 1.9911 5.2270 5.2275 9.1855 9.1887 12.4480 12.4528 13.0664 13.0681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1817 0.2190 ( 3287 PWs) bands (ev): -47.3221 -47.3221 -22.1178 -22.1175 -19.3743 -19.3608 -19.2028 -19.1916 -19.1829 -19.1804 -17.5581 -17.5576 -7.5704 -7.5701 -4.7681 -4.7646 -3.9198 -3.9197 -3.6828 -3.6773 0.2671 0.2672 0.5403 0.5466 2.0500 2.0613 5.3734 5.3734 9.3104 9.3131 11.7695 11.7715 12.6690 12.6725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1817 0.3791 ( 3285 PWs) bands (ev): -47.3218 -47.3218 -22.0989 -22.0985 -19.3850 -19.3686 -19.2176 -19.2035 -19.1874 -19.1823 -17.5515 -17.5505 -7.6587 -7.6583 -4.6195 -4.6165 -4.0314 -4.0294 -3.7529 -3.7478 0.2089 0.2147 0.7351 0.7445 2.1243 2.1356 5.3722 5.3726 9.7588 9.7611 11.4035 11.4048 12.4175 12.4209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1817 0.5392 ( 3276 PWs) bands (ev): -47.3213 -47.3213 -22.0781 -22.0778 -19.3941 -19.3827 -19.2288 -19.2194 -19.1931 -19.1848 -17.5268 -17.5259 -7.7206 -7.7201 -4.4722 -4.4702 -4.2266 -4.2225 -3.8281 -3.8232 0.0600 0.0646 1.0038 1.0122 2.1403 2.1498 5.2132 5.2140 10.4532 10.4551 11.4017 11.4029 12.3562 12.3597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1817-0.7413 ( 3262 PWs) bands (ev): -47.3207 -47.3207 -22.0689 -22.0685 -19.3914 -19.3858 -19.2259 -19.2223 -19.1949 -19.1864 -17.5123 -17.5119 -7.7241 -7.7234 -4.5185 -4.5159 -4.2983 -4.2961 -3.8544 -3.8496 -0.0810 -0.0779 1.1900 1.1955 2.0934 2.0987 4.9577 4.9591 11.0745 11.0769 11.6687 11.6702 12.4359 12.4395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1817-0.5813 ( 3269 PWs) bands (ev): -47.3204 -47.3204 -22.0741 -22.0737 -19.3851 -19.3777 -19.2157 -19.2144 -19.1922 -19.1855 -17.5068 -17.5068 -7.6772 -7.6766 -4.6342 -4.6297 -4.3071 -4.3066 -3.8330 -3.8270 -0.1811 -0.1787 1.2171 1.2197 2.0454 2.0463 4.7309 4.7325 11.0635 11.0663 11.9459 11.9461 12.6165 12.6200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1817-0.4212 ( 3284 PWs) bands (ev): -47.3206 -47.3206 -22.0873 -22.0870 -19.3820 -19.3743 -19.2120 -19.2096 -19.1889 -19.1838 -17.4933 -17.4933 -7.6108 -7.6105 -4.6338 -4.6282 -4.3569 -4.3565 -3.8072 -3.7998 -0.2285 -0.2267 1.1211 1.1232 2.0085 2.0091 4.6509 4.6525 10.4696 10.4702 12.3001 12.3016 13.0833 13.0866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1817-0.2611 ( 3292 PWs) bands (ev): -47.3210 -47.3210 -22.1026 -22.1023 -19.3824 -19.3750 -19.2131 -19.2101 -19.1894 -19.1835 -17.4794 -17.4791 -7.5495 -7.5494 -4.6395 -4.6351 -4.3107 -4.3083 -3.7850 -3.7772 -0.1892 -0.1884 0.9507 0.9525 1.9720 1.9756 4.7578 4.7592 9.8356 9.8376 12.6597 12.6630 13.7042 13.7071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0694 0.0111 ( 3281 PWs) bands (ev): -47.3220 -47.3220 -22.1327 -22.1326 -19.3719 -19.3675 -19.2008 -19.1981 -19.1856 -19.1790 -17.5043 -17.5036 -7.5342 -7.5342 -4.7810 -4.7774 -3.9373 -3.9336 -3.7407 -3.7340 0.1191 0.1208 0.6873 0.6918 1.8990 1.9067 5.1655 5.1663 8.9683 8.9711 12.4627 12.4683 13.3563 13.3607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0694 0.1711 ( 3284 PWs) bands (ev): -47.3221 -47.3221 -22.1306 -22.1303 -19.3681 -19.3619 -19.1948 -19.1906 -19.1815 -19.1798 -17.5398 -17.5396 -7.5278 -7.5278 -4.8371 -4.8337 -3.8805 -3.8804 -3.6774 -3.6722 0.2224 0.2225 0.5550 0.5600 1.9626 1.9719 5.3037 5.3038 9.0800 9.0829 11.9122 11.9147 13.1289 13.1302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0694 0.3312 ( 3285 PWs) bands (ev): -47.3219 -47.3219 -22.1135 -22.1132 -19.3756 -19.3638 -19.2035 -19.1976 -19.1854 -19.1791 -17.5486 -17.5478 -7.5646 -7.5644 -4.7691 -4.7662 -3.9864 -3.9849 -3.6861 -3.6815 0.1650 0.1705 0.6158 0.6238 2.0645 2.0742 5.3080 5.3089 9.5367 9.5395 11.5295 11.5310 12.9490 12.9525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0694 0.4913 ( 3273 PWs) bands (ev): -47.3213 -47.3213 -22.0894 -22.0892 -19.3885 -19.3767 -19.2222 -19.2138 -19.1895 -19.1817 -17.5271 -17.5260 -7.6188 -7.6185 -4.6365 -4.6341 -4.1779 -4.1741 -3.7534 -3.7493 0.0016 0.0067 0.8210 0.8288 2.1376 2.1462 5.1828 5.1845 10.2509 10.2534 11.4381 11.4392 12.8436 12.8481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0694 0.6513 ( 3262 PWs) bands (ev): -47.3208 -47.3208 -22.0734 -22.0731 -19.3929 -19.3867 -19.2291 -19.2233 -19.1908 -19.1838 -17.5058 -17.5051 -7.6506 -7.6501 -4.5792 -4.5769 -4.3161 -4.3120 -3.8106 -3.8068 -0.1487 -0.1453 1.0304 1.0362 2.1384 2.1443 4.9742 4.9762 10.9791 10.9812 11.5569 11.5577 12.7816 12.7859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0694-0.6292 ( 3271 PWs) bands (ev): -47.3205 -47.3205 -22.0744 -22.0741 -19.3873 -19.3813 -19.2222 -19.2176 -19.1887 -19.1838 -17.5002 -17.4999 -7.6469 -7.6464 -4.6447 -4.6413 -4.3261 -4.3245 -3.8246 -3.8199 -0.2259 -0.2237 1.1458 1.1487 2.0901 2.0922 4.7709 4.7728 11.1097 11.1118 11.8013 11.8017 12.7824 12.7855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0694-0.4691 ( 3284 PWs) bands (ev): -47.3205 -47.3205 -22.0885 -22.0882 -19.3805 -19.3738 -19.2116 -19.2095 -19.1860 -19.1813 -17.4951 -17.4950 -7.6238 -7.6235 -4.6269 -4.6218 -4.3564 -4.3558 -3.8194 -3.8128 -0.2281 -0.2265 1.1464 1.1482 2.0277 2.0283 4.6732 4.6747 10.4887 10.4891 12.1117 12.1133 13.1454 13.1484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0694-0.3091 ( 3291 PWs) bands (ev): -47.3210 -47.3210 -22.1065 -22.1063 -19.3783 -19.3725 -19.2089 -19.2074 -19.1860 -19.1807 -17.4808 -17.4806 -7.5973 -7.5972 -4.5255 -4.5200 -4.3839 -4.3820 -3.8163 -3.8080 -0.1638 -0.1627 1.0594 1.0609 1.9573 1.9590 4.7400 4.7414 9.7642 9.7655 12.3860 12.3877 13.7848 13.7868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0694-0.1490 ( 3291 PWs) bands (ev): -47.3216 -47.3216 -22.1227 -22.1226 -19.3776 -19.3723 -19.2089 -19.2059 -19.1866 -19.1801 -17.4779 -17.4775 -7.5663 -7.5662 -4.6357 -4.6321 -4.1643 -4.1590 -3.7930 -3.7843 -0.0351 -0.0348 0.8915 0.8940 1.9021 1.9070 4.9410 4.9424 9.2150 9.2173 12.5911 12.5952 13.9463 13.9521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0645 0.1848 ( 3274 PWs) bands (ev): -47.3221 -47.3221 -22.1271 -22.1270 -19.3632 -19.3630 -19.1935 -19.1932 -19.1747 -19.1744 -17.5548 -17.5545 -7.5779 -7.5778 -4.8214 -4.8202 -3.9084 -3.9084 -3.6692 -3.6676 0.2467 0.2467 0.6499 0.6510 2.0146 2.0170 5.3659 5.3660 9.5124 9.5142 10.7447 10.7452 13.3162 13.3169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0645 0.3449 ( 3271 PWs) bands (ev): -47.3219 -47.3219 -22.1182 -22.1181 -19.3700 -19.3633 -19.2007 -19.1969 -19.1791 -19.1731 -17.5503 -17.5495 -7.5799 -7.5798 -4.7967 -4.7957 -3.9855 -3.9832 -3.6791 -3.6778 0.1822 0.1854 0.6804 0.6839 2.0563 2.0593 5.3153 5.3170 9.8785 9.8797 10.6344 10.6355 13.3543 13.3571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0645 0.5049 ( 3271 PWs) bands (ev): -47.3214 -47.3214 -22.1011 -22.1010 -19.3822 -19.3732 -19.2180 -19.2105 -19.1807 -19.1756 -17.5206 -17.5195 -7.6124 -7.6122 -4.6929 -4.6907 -4.1580 -4.1539 -3.7461 -3.7445 0.0224 0.0254 0.8495 0.8531 2.0941 2.0971 5.1454 5.1483 10.2502 10.2517 11.0474 11.0492 13.3314 13.3370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0645 0.6650 ( 3259 PWs) bands (ev): -47.3208 -47.3208 -22.0876 -22.0875 -19.3865 -19.3796 -19.2251 -19.2167 -19.1805 -19.1770 -17.5002 -17.4993 -7.6433 -7.6430 -4.6104 -4.6066 -4.3173 -4.3120 -3.8096 -3.8074 -0.1382 -0.1363 1.0493 1.0518 2.1134 2.1157 4.9389 4.9419 10.6326 10.6340 11.4906 11.4928 13.3024 13.3079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0645 0.8251 ( 3269 PWs) bands (ev): -47.3205 -47.3205 -22.0844 -22.0843 -19.3811 -19.3768 -19.2190 -19.2130 -19.1783 -19.1763 -17.5002 -17.4997 -7.6584 -7.6581 -4.6309 -4.6285 -4.3458 -4.3420 -3.8428 -3.8405 -0.2292 -0.2282 1.1862 1.1874 2.1145 2.1154 4.7887 4.7907 11.0250 11.0260 11.3598 11.3612 13.1944 13.1964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0645-0.4554 ( 3268 PWs) bands (ev): -47.3205 -47.3205 -22.0894 -22.0894 -19.3761 -19.3744 -19.2117 -19.2109 -19.1765 -19.1752 -17.5012 -17.5011 -7.6661 -7.6661 -4.6121 -4.6103 -4.3433 -4.3427 -3.8571 -3.8547 -0.2272 -0.2269 1.2238 1.2242 2.0944 2.0949 4.7585 4.7589 10.6944 10.6951 11.5254 11.5263 13.2401 13.2412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0645-0.2954 ( 3274 PWs) bands (ev): -47.3209 -47.3209 -22.0986 -22.0986 -19.3783 -19.3750 -19.2151 -19.2114 -19.1781 -19.1760 -17.4943 -17.4939 -7.6691 -7.6689 -4.5186 -4.5144 -4.3528 -4.3490 -3.8517 -3.8478 -0.1378 -0.1373 1.1555 1.1559 2.0536 2.0547 4.8650 4.8664 10.0889 10.0903 11.7759 11.7771 13.6373 13.6404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0645-0.1353 ( 3278 PWs) bands (ev): -47.3214 -47.3214 -22.1108 -22.1108 -19.3796 -19.3741 -19.2155 -19.2104 -19.1791 -19.1755 -17.4989 -17.4982 -7.6527 -7.6524 -4.5931 -4.5905 -4.1787 -4.1765 -3.8062 -3.8025 0.0146 0.0157 0.9885 0.9893 2.0116 2.0129 5.0676 5.0696 9.6138 9.6157 11.7121 11.7141 13.3814 13.3871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0645 0.0248 ( 3275 PWs) bands (ev): -47.3219 -47.3219 -22.1228 -22.1228 -19.3723 -19.3669 -19.2050 -19.2011 -19.1781 -19.1738 -17.5272 -17.5264 -7.6129 -7.6127 -4.7373 -4.7355 -3.9771 -3.9759 -3.7331 -3.7306 0.1711 0.1729 0.7818 0.7834 1.9951 1.9968 5.2679 5.2693 9.4001 9.4021 11.2274 11.2285 13.2787 13.2826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1768 0.2970 ( 3271 PWs) bands (ev): -47.3219 -47.3219 -22.1184 -22.1183 -19.3703 -19.3638 -19.2015 -19.1976 -19.1786 -19.1729 -17.5482 -17.5474 -7.5884 -7.5882 -4.7866 -4.7857 -3.9865 -3.9843 -3.6860 -3.6849 0.1835 0.1865 0.6996 0.7027 2.0526 2.0546 5.3138 5.3155 9.8614 9.8625 10.6322 10.6334 13.3516 13.3547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1768 0.4570 ( 3275 PWs) bands (ev): -47.3214 -47.3214 -22.1044 -22.1043 -19.3801 -19.3709 -19.2159 -19.2074 -19.1807 -19.1748 -17.5234 -17.5222 -7.5531 -7.5530 -4.7857 -4.7837 -4.1249 -4.1208 -3.7130 -3.7111 0.0108 0.0142 0.7406 0.7436 2.0950 2.0964 5.1368 5.1400 10.2247 10.2267 11.1449 11.1470 13.5313 13.5356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1768 0.6171 ( 3266 PWs) bands (ev): -47.3208 -47.3208 -22.0891 -22.0890 -19.3901 -19.3804 -19.2291 -19.2177 -19.1804 -19.1765 -17.4948 -17.4937 -7.5635 -7.5633 -4.7376 -4.7344 -4.2594 -4.2544 -3.7781 -3.7754 -0.1618 -0.1594 0.8834 0.8848 2.1267 2.1276 4.9361 4.9399 10.5923 10.5946 11.7734 11.7767 13.4736 13.4779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1768 0.7771 ( 3264 PWs) bands (ev): -47.3205 -47.3205 -22.0823 -22.0823 -19.3884 -19.3808 -19.2279 -19.2175 -19.1791 -19.1766 -17.4899 -17.4890 -7.6016 -7.6014 -4.6956 -4.6923 -4.3356 -4.3307 -3.8182 -3.8150 -0.2549 -0.2535 1.0524 1.0533 2.1359 2.1364 4.8007 4.8041 11.0043 11.0064 11.6549 11.6572 13.3320 13.3365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1768 0.9372 ( 3266 PWs) bands (ev): -47.3205 -47.3205 -22.0853 -22.0852 -19.3808 -19.3765 -19.2188 -19.2127 -19.1776 -19.1759 -17.4996 -17.4991 -7.6563 -7.6561 -4.6309 -4.6285 -4.3479 -4.3439 -3.8431 -3.8408 -0.2313 -0.2305 1.1837 1.1848 2.1152 2.1160 4.7873 4.7893 10.9662 10.9674 11.3943 11.3957 13.2294 13.2315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1768-0.3433 ( 3271 PWs) bands (ev): -47.3208 -47.3208 -22.0930 -22.0929 -19.3781 -19.3771 -19.2150 -19.2144 -19.1778 -19.1769 -17.5010 -17.5010 -7.7158 -7.7155 -4.4866 -4.4852 -4.3377 -4.3369 -3.8778 -3.8766 -0.1108 -0.1100 1.2384 1.2390 2.0681 2.0691 4.9033 4.9036 10.2845 10.2856 11.5300 11.5307 13.3115 13.3145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1768-0.1832 ( 3271 PWs) bands (ev): -47.3214 -47.3214 -22.1029 -22.1028 -19.3825 -19.3793 -19.2191 -19.2165 -19.1785 -19.1767 -17.4988 -17.4984 -7.7509 -7.7505 -4.4124 -4.4099 -4.2488 -4.2461 -3.8793 -3.8767 0.0560 0.0571 1.1783 1.1799 2.0175 2.0193 5.1039 5.1050 9.7152 9.7164 11.4481 11.4492 12.9265 12.9302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1768-0.0232 ( 3278 PWs) bands (ev): -47.3218 -47.3218 -22.1140 -22.1139 -19.3819 -19.3746 -19.2168 -19.2112 -19.1774 -19.1749 -17.5137 -17.5129 -7.7317 -7.7314 -4.5504 -4.5492 -4.0240 -4.0230 -3.8285 -3.8269 0.2074 0.2087 0.9997 1.0023 1.9981 2.0008 5.2970 5.2982 9.4173 9.4185 11.0775 11.0783 12.8705 12.8751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1768 0.1369 ( 3282 PWs) bands (ev): -47.3220 -47.3220 -22.1215 -22.1214 -19.3734 -19.3656 -19.2061 -19.2003 -19.1761 -19.1734 -17.5409 -17.5401 -7.6629 -7.6626 -4.6996 -4.6990 -3.9232 -3.9232 -3.7449 -3.7444 0.2677 0.2678 0.7975 0.7997 2.0148 2.0174 5.3810 5.3810 9.4914 9.4926 10.6836 10.6847 13.0878 13.0920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2892 0.4091 ( 3266 PWs) bands (ev): -47.3214 -47.3214 -22.0995 -22.0994 -19.3827 -19.3727 -19.2176 -19.2098 -19.1830 -19.1767 -17.5251 -17.5240 -7.5772 -7.5769 -4.7368 -4.7346 -4.1441 -4.1399 -3.7244 -3.7221 0.0081 0.0120 0.7701 0.7750 2.1109 2.1159 5.1544 5.1572 10.3078 10.3101 11.0982 11.0998 13.3070 13.3112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2892 0.5692 ( 3268 PWs) bands (ev): -47.3208 -47.3208 -22.0858 -22.0857 -19.3936 -19.3831 -19.2319 -19.2204 -19.1831 -19.1785 -17.4937 -17.4924 -7.5239 -7.5237 -4.7854 -4.7825 -4.2340 -4.2293 -3.7646 -3.7619 -0.1834 -0.1805 0.7969 0.7996 2.1413 2.1443 4.9487 4.9524 10.6397 10.6425 11.9464 11.9498 13.1925 13.1952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2892 0.7292 ( 3267 PWs) bands (ev): -47.3205 -47.3205 -22.0771 -22.0770 -19.3972 -19.3878 -19.2363 -19.2244 -19.1822 -19.1795 -17.4800 -17.4790 -7.5398 -7.5395 -4.7735 -4.7705 -4.2900 -4.2859 -3.8066 -3.8035 -0.2851 -0.2832 0.9125 0.9130 2.1535 2.1541 4.8153 4.8191 11.0269 11.0297 12.1184 12.1216 13.0554 13.0566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2892 0.8893 ( 3276 PWs) bands (ev): -47.3205 -47.3205 -22.0780 -22.0778 -19.3898 -19.3829 -19.2287 -19.2194 -19.1820 -19.1791 -17.4923 -17.4915 -7.6117 -7.6114 -4.6825 -4.6796 -4.3354 -4.3311 -3.8177 -3.8146 -0.2536 -0.2519 1.0651 1.0672 2.1363 2.1378 4.8096 4.8128 11.2940 11.2967 11.4646 11.4656 13.0692 13.0717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2892 1.0494 ( 3264 PWs) bands (ev): -47.3208 -47.3208 -22.0842 -22.0840 -19.3839 -19.3797 -19.2212 -19.2168 -19.1827 -19.1788 -17.5059 -17.5054 -7.7148 -7.7144 -4.5142 -4.5111 -4.3309 -4.3268 -3.8552 -3.8532 -0.1005 -0.0988 1.2051 1.2079 2.0893 2.0920 4.9388 4.9406 10.6729 10.6737 11.3689 11.3708 13.0217 13.0276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2892-0.2311 ( 3257 PWs) bands (ev): -47.3213 -47.3213 -22.0914 -22.0912 -19.3865 -19.3845 -19.2231 -19.2217 -19.1822 -19.1792 -17.5053 -17.5053 -7.8075 -7.8071 -4.3113 -4.3085 -4.2890 -4.2860 -3.9150 -3.9148 0.0996 0.1010 1.2828 1.2842 2.0285 2.0297 5.1529 5.1534 9.9956 9.9963 11.2654 11.2671 12.4388 12.4414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2892-0.0711 ( 3263 PWs) bands (ev): -47.3217 -47.3217 -22.0991 -22.0990 -19.3917 -19.3864 -19.2269 -19.2223 -19.1801 -19.1781 -17.5076 -17.5072 -7.8410 -7.8407 -4.3572 -4.3566 -4.0817 -4.0807 -3.9217 -3.9209 0.2620 0.2632 1.2199 1.2233 2.0015 2.0053 5.3528 5.3534 9.5739 9.5745 10.9813 10.9820 12.2061 12.2084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2892 0.0890 ( 3279 PWs) bands (ev): -47.3220 -47.3220 -22.1066 -22.1064 -19.3878 -19.3771 -19.2228 -19.2133 -19.1786 -19.1768 -17.5257 -17.5248 -7.7919 -7.7916 -4.4921 -4.4919 -3.9609 -3.9609 -3.8651 -3.8645 0.3182 0.3183 1.0265 1.0314 2.0295 2.0357 5.4307 5.4307 9.5705 9.5713 10.6112 10.6126 12.5194 12.5232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2892 0.2490 ( 3277 PWs) bands (ev): -47.3218 -47.3218 -22.1081 -22.1079 -19.3802 -19.3692 -19.2135 -19.2059 -19.1801 -19.1759 -17.5399 -17.5389 -7.6842 -7.6839 -4.6344 -4.6333 -4.0230 -4.0207 -3.7603 -3.7587 0.2146 0.2174 0.8485 0.8537 2.0720 2.0782 5.3462 5.3476 9.9520 9.9529 10.5390 10.5406 12.9752 12.9801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4015 0.5213 ( 3272 PWs) bands (ev): -47.3208 -47.3208 -22.0792 -22.0790 -19.3955 -19.3865 -19.2326 -19.2235 -19.1875 -19.1818 -17.4971 -17.4961 -7.5478 -7.5475 -4.7249 -4.7224 -4.2651 -4.2606 -3.7657 -3.7626 -0.2028 -0.1993 0.8341 0.8389 2.1569 2.1619 4.9715 4.9744 10.7407 10.7435 11.8816 11.8831 12.9998 13.0020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4015 0.6813 ( 3271 PWs) bands (ev): -47.3205 -47.3205 -22.0710 -22.0710 -19.4028 -19.3949 -19.2405 -19.2306 -19.1859 -19.1836 -17.4750 -17.4741 -7.5045 -7.5043 -4.7957 -4.7935 -4.2762 -4.2730 -3.7956 -3.7936 -0.3282 -0.3262 0.8405 0.8417 2.1698 2.1714 4.8376 4.8407 11.0624 11.0653 12.5208 12.5258 12.6392 12.6422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4015 0.8414 ( 3275 PWs) bands (ev): -47.3205 -47.3205 -22.0708 -22.0706 -19.3986 -19.3919 -19.2368 -19.2279 -19.1863 -19.1833 -17.4829 -17.4820 -7.5521 -7.5518 -4.7380 -4.7357 -4.3067 -4.3033 -3.8010 -3.7982 -0.3036 -0.3013 0.9321 0.9347 2.1605 2.1626 4.8329 4.8359 11.2150 11.2177 11.9976 11.9987 12.8086 12.8102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4015 1.0014 ( 3256 PWs) bands (ev): -47.3208 -47.3208 -22.0764 -22.0761 -19.3906 -19.3845 -19.2274 -19.2213 -19.1882 -19.1820 -17.5061 -17.5054 -7.6684 -7.6680 -4.5663 -4.5634 -4.3218 -4.3175 -3.8191 -3.8160 -0.1305 -0.1275 1.0753 1.0803 2.1260 2.1311 4.9660 4.9683 11.0677 11.0701 11.2986 11.3002 12.8909 12.8958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4015 1.1615 ( 3261 PWs) bands (ev): -47.3212 -47.3212 -22.0817 -22.0815 -19.3916 -19.3855 -19.2273 -19.2226 -19.1877 -19.1821 -17.5158 -17.5153 -7.8038 -7.8033 -4.3589 -4.3551 -4.2632 -4.2583 -3.8907 -3.8883 0.1141 0.1165 1.2345 1.2395 2.0662 2.0718 5.1920 5.1933 10.4646 10.4649 10.9798 10.9814 12.3650 12.3687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4015-0.1190 ( 3257 PWs) bands (ev): -47.3217 -47.3217 -22.0852 -22.0850 -19.3974 -19.3956 -19.2321 -19.2302 -19.1846 -19.1817 -17.5119 -17.5118 -7.8955 -7.8952 -4.2663 -4.2660 -4.1081 -4.1070 -3.9656 -3.9643 0.3079 0.3092 1.3447 1.3463 2.0057 2.0070 5.4089 5.4092 9.8936 9.8937 10.9009 10.9021 11.6864 11.6878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4015 0.0411 ( 3257 PWs) bands (ev): -47.3219 -47.3219 -22.0891 -22.0890 -19.4000 -19.3929 -19.2342 -19.2272 -19.1821 -19.1816 -17.5166 -17.5161 -7.8971 -7.8970 -4.3080 -4.3070 -4.0034 -4.0032 -3.9700 -3.9688 0.3731 0.3731 1.2717 1.2766 2.0181 2.0242 5.4940 5.4940 9.7592 9.7596 10.6447 10.6457 11.7649 11.7659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4015 0.2011 ( 3266 PWs) bands (ev): -47.3217 -47.3217 -22.0920 -22.0917 -19.3928 -19.3809 -19.2281 -19.2175 -19.1841 -19.1806 -17.5295 -17.5285 -7.8060 -7.8056 -4.4301 -4.4285 -4.0733 -4.0707 -3.8667 -3.8642 0.2714 0.2738 1.0767 1.0836 2.0805 2.0891 5.3972 5.3981 10.1282 10.1291 10.4852 10.4873 12.3966 12.3999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4015 0.3612 ( 3275 PWs) bands (ev): -47.3213 -47.3213 -22.0887 -22.0884 -19.3887 -19.3780 -19.2232 -19.2156 -19.1873 -19.1805 -17.5251 -17.5241 -7.6666 -7.6662 -4.5799 -4.5775 -4.1976 -4.1934 -3.7812 -3.7780 0.0335 0.0376 0.9173 0.9242 2.1280 2.1356 5.1866 5.1886 10.4704 10.4725 11.0008 11.0017 12.9007 12.9059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5139 0.6334 ( 3273 PWs) bands (ev): -47.3205 -47.3205 -22.0670 -22.0669 -19.4023 -19.3979 -19.2390 -19.2335 -19.1894 -19.1867 -17.4771 -17.4765 -7.5141 -7.5139 -4.7561 -4.7547 -4.3027 -4.3001 -3.7847 -3.7825 -0.3527 -0.3508 0.8634 0.8659 2.1713 2.1737 4.8468 4.8487 11.0748 11.0766 12.3870 12.3894 12.7083 12.7109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5139 0.7935 ( 3274 PWs) bands (ev): -47.3205 -47.3205 -22.0672 -22.0671 -19.4031 -19.3984 -19.2397 -19.2340 -19.1893 -19.1867 -17.4756 -17.4750 -7.5050 -7.5049 -4.7663 -4.7649 -4.2985 -4.2960 -3.7826 -3.7808 -0.3585 -0.3568 0.8472 0.8494 2.1729 2.1752 4.8481 4.8499 11.0486 11.0505 12.4521 12.4545 12.7065 12.7094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5139 0.9535 ( 3268 PWs) bands (ev): -47.3208 -47.3208 -22.0732 -22.0729 -19.3957 -19.3888 -19.2316 -19.2254 -19.1919 -19.1847 -17.5018 -17.5010 -7.5957 -7.5953 -4.6362 -4.6345 -4.3006 -4.2964 -3.7836 -3.7796 -0.1962 -0.1924 0.9192 0.9253 2.1585 2.1648 4.9827 4.9844 10.7975 10.7997 11.9315 11.9326 12.7496 12.7533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5139 1.1136 ( 3271 PWs) bands (ev): -47.3213 -47.3213 -22.0784 -22.0781 -19.3938 -19.3835 -19.2287 -19.2203 -19.1917 -19.1841 -17.5248 -17.5239 -7.7440 -7.7435 -4.4450 -4.4427 -4.2357 -4.2314 -3.8427 -3.8384 0.0780 0.0820 1.0613 1.0692 2.1256 2.1344 5.2106 5.2118 10.5732 10.5751 11.1120 11.1128 12.4796 12.4834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5139 1.2736 ( 3260 PWs) bands (ev): -47.3216 -47.3216 -22.0789 -22.0786 -19.4010 -19.3916 -19.2361 -19.2269 -19.1881 -19.1843 -17.5246 -17.5240 -7.8802 -7.8798 -4.3004 -4.2984 -4.1046 -4.1015 -3.9393 -3.9355 0.3186 0.3206 1.2561 1.2631 2.0632 2.0715 5.4393 5.4399 10.3700 10.3707 10.5248 10.5264 11.8568 11.8576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5139-0.0068 ( 3259 PWs) bands (ev): -47.3218 -47.3218 -22.0773 -22.0773 -19.4045 -19.4031 -19.2377 -19.2362 -19.1853 -19.1853 -17.5176 -17.5175 -7.9401 -7.9401 -4.2343 -4.2339 -4.0305 -4.0305 -4.0016 -4.0012 0.4072 0.4073 1.3995 1.4007 2.0066 2.0081 5.5406 5.5406 10.0612 10.0613 10.6686 10.6688 11.2873 11.2873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5139 0.1532 ( 3262 PWs) bands (ev): -47.3216 -47.3216 -22.0775 -22.0772 -19.4018 -19.3945 -19.2367 -19.2294 -19.1883 -19.1845 -17.5217 -17.5212 -7.8961 -7.8957 -4.2741 -4.2724 -4.1099 -4.1068 -3.9557 -3.9521 0.3262 0.3280 1.3107 1.3166 2.0447 2.0517 5.4424 5.4430 10.3223 10.3227 10.6160 10.6171 11.7053 11.7062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5139 0.3133 ( 3274 PWs) bands (ev): -47.3212 -47.3212 -22.0769 -22.0766 -19.3944 -19.3849 -19.2295 -19.2217 -19.1919 -19.1845 -17.5234 -17.5227 -7.7688 -7.7682 -4.4086 -4.4064 -4.2454 -4.2411 -3.8619 -3.8576 0.0961 0.0998 1.1197 1.1272 2.1130 2.1215 5.2121 5.2133 10.6516 10.6535 11.0297 11.0307 12.4282 12.4318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5139 0.4733 ( 3267 PWs) bands (ev): -47.3208 -47.3208 -22.0724 -22.0721 -19.3950 -19.3885 -19.2309 -19.2250 -19.1921 -19.1848 -17.5037 -17.5029 -7.6181 -7.6177 -4.6093 -4.6076 -4.3082 -4.3041 -3.7946 -3.7906 -0.1792 -0.1755 0.9618 0.9680 2.1529 2.1592 4.9813 4.9830 10.8574 10.8595 11.8360 11.8371 12.7187 12.7227 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3850-0.2638 ( 3276 PWs) bands (ev): -47.3205 -47.3205 -22.0689 -22.0688 -19.4019 -19.3973 -19.2374 -19.2339 -19.1902 -19.1881 -17.4738 -17.4736 -7.4935 -7.4934 -4.7669 -4.7654 -4.3028 -4.3021 -3.7727 -3.7706 -0.3711 -0.3706 0.8401 0.8411 2.1560 2.1579 4.8295 4.8299 10.8865 10.8883 12.5813 12.5823 12.8353 12.8366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3850-0.1037 ( 3272 PWs) bands (ev): -47.3208 -47.3208 -22.0762 -22.0760 -19.3972 -19.3892 -19.2325 -19.2259 -19.1926 -19.1857 -17.4950 -17.4943 -7.5271 -7.5269 -4.7117 -4.7100 -4.2758 -4.2725 -3.7507 -3.7468 -0.2493 -0.2456 0.8037 0.8096 2.1566 2.1631 4.9726 4.9729 10.5320 10.5345 12.5512 12.5536 12.6928 12.6977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3850 0.0564 ( 3284 PWs) bands (ev): -47.3213 -47.3213 -22.0832 -22.0829 -19.3920 -19.3794 -19.2259 -19.2158 -19.1930 -19.1843 -17.5282 -17.5272 -7.6502 -7.6498 -4.5703 -4.5680 -4.1978 -4.1942 -3.7787 -3.7736 0.0094 0.0149 0.8658 0.8747 2.1508 2.1606 5.2004 5.2008 10.2431 10.2454 11.7788 11.7805 12.3964 12.4011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3850 0.2164 ( 3271 PWs) bands (ev): -47.3217 -47.3217 -22.0832 -22.0829 -19.3967 -19.3812 -19.2325 -19.2172 -19.1890 -19.1845 -17.5395 -17.5385 -7.8030 -7.8025 -4.4101 -4.4073 -4.0821 -4.0790 -3.8714 -3.8664 0.2852 0.2888 1.0247 1.0336 2.1275 2.1387 5.4305 5.4309 10.1297 10.1311 10.9079 10.9089 12.0833 12.0834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3850 0.3765 ( 3260 PWs) bands (ev): -47.3218 -47.3218 -22.0771 -22.0769 -19.4054 -19.3945 -19.2404 -19.2289 -19.1863 -19.1863 -17.5284 -17.5277 -7.9108 -7.9106 -4.2817 -4.2790 -4.0305 -4.0303 -3.9636 -3.9604 0.4062 0.4062 1.2655 1.2730 2.0676 2.0771 5.5467 5.5467 10.2855 10.2865 10.4317 10.4338 11.6062 11.6082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3850-0.9040 ( 3256 PWs) bands (ev): -47.3216 -47.3216 -22.0716 -22.0714 -19.4034 -19.4012 -19.2379 -19.2352 -19.1901 -19.1861 -17.5201 -17.5200 -7.9243 -7.9239 -4.2261 -4.2256 -4.1206 -4.1171 -3.9837 -3.9797 0.3476 0.3492 1.4087 1.4107 2.0185 2.0201 5.4611 5.4617 10.4736 10.4742 10.7434 10.7446 11.3583 11.3598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3850-0.7439 ( 3261 PWs) bands (ev): -47.3212 -47.3212 -22.0697 -22.0694 -19.3968 -19.3907 -19.2323 -19.2268 -19.1944 -19.1868 -17.5207 -17.5204 -7.8393 -7.8386 -4.3178 -4.3160 -4.2514 -4.2487 -3.9218 -3.9173 0.1555 0.1583 1.3062 1.3118 2.0601 2.0661 5.2201 5.2212 10.8141 10.8162 11.1489 11.1512 12.0515 12.0536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3850-0.5839 ( 3261 PWs) bands (ev): -47.3207 -47.3207 -22.0686 -22.0683 -19.3928 -19.3873 -19.2276 -19.2237 -19.1951 -19.1865 -17.5104 -17.5099 -7.6968 -7.6963 -4.5313 -4.5294 -4.3084 -4.3055 -3.8389 -3.8341 -0.1104 -0.1070 1.1241 1.1302 2.1153 2.1214 4.9670 4.9682 11.0027 11.0047 11.8229 11.8246 12.4050 12.4089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3850-0.4238 ( 3266 PWs) bands (ev): -47.3205 -47.3205 -22.0670 -22.0668 -19.3971 -19.3942 -19.2329 -19.2307 -19.1915 -19.1876 -17.4853 -17.4851 -7.5615 -7.5612 -4.6989 -4.6973 -4.3236 -4.3215 -3.7931 -3.7892 -0.3208 -0.3185 0.9592 0.9627 2.1446 2.1473 4.8218 4.8228 11.0895 11.0907 12.3006 12.3035 12.6434 12.6455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2726-0.1516 ( 3283 PWs) bands (ev): -47.3209 -47.3209 -22.0840 -22.0838 -19.3945 -19.3855 -19.2296 -19.2226 -19.1908 -19.1847 -17.4890 -17.4882 -7.4964 -7.4963 -4.7620 -4.7594 -4.2508 -4.2486 -3.7430 -3.7391 -0.2475 -0.2449 0.7705 0.7748 2.1187 2.1244 4.9268 4.9280 10.3237 10.3266 12.7271 12.7327 12.9657 12.9682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2726 0.0084 ( 3274 PWs) bands (ev): -47.3214 -47.3214 -22.0936 -22.0933 -19.3870 -19.3749 -19.2195 -19.2112 -19.1913 -19.1827 -17.5245 -17.5236 -7.5599 -7.5597 -4.7068 -4.7041 -4.1516 -4.1488 -3.7215 -3.7167 -0.0378 -0.0322 0.7251 0.7334 2.1229 2.1320 5.1579 5.1589 9.9941 9.9970 12.0507 12.0525 12.7780 12.7822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2726 0.1685 ( 3282 PWs) bands (ev): -47.3218 -47.3218 -22.0961 -22.0957 -19.3870 -19.3705 -19.2205 -19.2061 -19.1872 -19.1823 -17.5498 -17.5487 -7.6896 -7.6891 -4.5792 -4.5764 -4.0422 -4.0399 -3.7751 -3.7703 0.2251 0.2303 0.7920 0.8010 2.1293 2.1405 5.3855 5.3860 9.8570 9.8591 11.1749 11.1760 12.4331 12.4362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2726 0.3286 ( 3270 PWs) bands (ev): -47.3219 -47.3219 -22.0884 -22.0881 -19.3962 -19.3794 -19.2323 -19.2152 -19.1847 -19.1842 -17.5437 -17.5425 -7.8192 -7.8187 -4.4213 -4.4185 -4.0039 -4.0038 -3.8760 -3.8721 0.3706 0.3706 0.9995 1.0076 2.1177 2.1291 5.5089 5.5090 9.9953 9.9960 10.5908 10.5922 12.1456 12.1464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2726 0.4886 ( 3264 PWs) bands (ev): -47.3216 -47.3216 -22.0772 -22.0769 -19.4018 -19.3922 -19.2370 -19.2274 -19.1889 -19.1849 -17.5256 -17.5249 -7.8836 -7.8832 -4.2934 -4.2913 -4.1066 -4.1033 -3.9429 -3.9387 0.3232 0.3253 1.2612 1.2683 2.0665 2.0751 5.4454 5.4460 10.4524 10.4534 10.5068 10.5086 11.8210 11.8219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2726-0.7919 ( 3268 PWs) bands (ev): -47.3212 -47.3212 -22.0706 -22.0703 -19.3958 -19.3918 -19.2314 -19.2279 -19.1933 -19.1864 -17.5182 -17.5182 -7.8546 -7.8540 -4.3079 -4.3048 -4.2445 -4.2438 -3.9355 -3.9315 0.1653 0.1677 1.3644 1.3669 2.0353 2.0367 5.2150 5.2161 10.7681 10.7683 11.1437 11.1456 11.8690 11.8720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2726-0.6318 ( 3260 PWs) bands (ev): -47.3207 -47.3207 -22.0696 -22.0692 -19.3898 -19.3841 -19.2239 -19.2208 -19.1945 -19.1863 -17.5140 -17.5138 -7.7508 -7.7501 -4.5110 -4.5078 -4.2822 -4.2810 -3.8708 -3.8661 -0.0520 -0.0492 1.2610 1.2652 2.0675 2.0713 4.9476 4.9490 11.1271 11.1299 11.5392 11.5403 12.4711 12.4746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2726-0.4717 ( 3265 PWs) bands (ev): -47.3204 -47.3204 -22.0710 -22.0707 -19.3907 -19.3852 -19.2256 -19.2217 -19.1911 -19.1860 -17.4962 -17.4959 -7.6226 -7.6221 -4.6577 -4.6546 -4.3253 -4.3237 -3.8135 -3.8086 -0.2514 -0.2491 1.0890 1.0925 2.1011 2.1036 4.7798 4.7814 11.1065 11.1087 12.0443 12.0453 12.6692 12.6721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2726-0.3117 ( 3272 PWs) bands (ev): -47.3205 -47.3205 -22.0752 -22.0750 -19.3959 -19.3893 -19.2316 -19.2263 -19.1889 -19.1867 -17.4786 -17.4782 -7.5239 -7.5237 -4.7411 -4.7384 -4.3123 -4.3111 -3.7823 -3.7783 -0.3289 -0.3281 0.9107 0.9114 2.1156 2.1170 4.7785 4.7800 10.7567 10.7588 12.5406 12.5421 12.9305 12.9318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1603-0.0395 ( 3281 PWs) bands (ev): -47.3214 -47.3214 -22.1049 -22.1046 -19.3818 -19.3720 -19.2138 -19.2078 -19.1878 -19.1800 -17.5157 -17.5147 -7.5197 -7.5195 -4.7841 -4.7813 -4.1163 -4.1140 -3.7079 -3.7035 -0.0356 -0.0316 0.6910 0.6967 2.0676 2.0748 5.1025 5.1044 9.7963 9.7994 12.1170 12.1201 13.1746 13.1763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1603 0.1206 ( 3286 PWs) bands (ev): -47.3219 -47.3219 -22.1113 -22.1110 -19.3764 -19.3642 -19.2055 -19.1987 -19.1845 -19.1784 -17.5508 -17.5500 -7.5862 -7.5859 -4.7461 -4.7436 -3.9964 -3.9945 -3.6954 -3.6912 0.1773 0.1825 0.6472 0.6550 2.0791 2.0883 5.3251 5.3262 9.6509 9.6535 11.2609 11.2620 12.9620 12.9658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1603 0.2807 ( 3275 PWs) bands (ev): -47.3220 -47.3220 -22.1057 -22.1054 -19.3821 -19.3662 -19.2152 -19.2013 -19.1817 -19.1792 -17.5566 -17.5556 -7.6950 -7.6946 -4.6185 -4.6163 -3.9621 -3.9620 -3.7618 -3.7583 0.3154 0.3155 0.7578 0.7644 2.1008 2.1110 5.4473 5.4473 9.7837 9.7852 10.6417 10.6428 12.6992 12.7030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1603 0.4407 ( 3271 PWs) bands (ev): -47.3217 -47.3217 -22.0915 -22.0913 -19.3921 -19.3786 -19.2273 -19.2152 -19.1851 -19.1812 -17.5353 -17.5343 -7.7855 -7.7851 -4.4577 -4.4558 -4.0691 -4.0663 -3.8482 -3.8450 0.2665 0.2694 1.0159 1.0233 2.1002 2.1096 5.4018 5.4027 10.2131 10.2139 10.4571 10.4592 12.4702 12.4735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1603 0.6008 ( 3265 PWs) bands (ev): -47.3212 -47.3212 -22.0791 -22.0789 -19.3928 -19.3864 -19.2284 -19.2234 -19.1891 -19.1831 -17.5173 -17.5168 -7.8093 -7.8087 -4.3506 -4.3471 -4.2636 -4.2588 -3.8947 -3.8918 0.1210 0.1235 1.2415 1.2470 2.0691 2.0751 5.1994 5.2006 10.5733 10.5737 10.9444 10.9461 12.3140 12.3175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1603-0.6797 ( 3263 PWs) bands (ev): -47.3207 -47.3207 -22.0749 -22.0746 -19.3866 -19.3816 -19.2210 -19.2192 -19.1900 -19.1836 -17.5126 -17.5126 -7.7601 -7.7595 -4.5046 -4.5019 -4.2820 -4.2815 -3.8819 -3.8782 -0.0511 -0.0490 1.2984 1.3006 2.0605 2.0615 4.9422 4.9434 10.9879 10.9885 11.3553 11.3578 12.6499 12.6543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1603-0.5197 ( 3273 PWs) bands (ev): -47.3205 -47.3205 -22.0771 -22.0768 -19.3840 -19.3780 -19.2178 -19.2146 -19.1873 -19.1822 -17.5044 -17.5041 -7.6702 -7.6697 -4.6326 -4.6291 -4.3204 -4.3191 -3.8369 -3.8322 -0.2035 -0.2016 1.2032 1.2056 2.0760 2.0773 4.7595 4.7611 11.0830 11.0849 11.6595 11.6602 12.8370 12.8399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1603-0.3596 ( 3276 PWs) bands (ev): -47.3205 -47.3205 -22.0829 -22.0827 -19.3874 -19.3802 -19.2228 -19.2166 -19.1857 -19.1825 -17.4875 -17.4870 -7.5810 -7.5807 -4.6857 -4.6820 -4.3371 -4.3348 -3.8033 -3.7982 -0.2710 -0.2697 1.0359 1.0371 2.0812 2.0821 4.7358 4.7379 10.6507 10.6524 12.2046 12.2067 13.1301 13.1322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1603-0.1995 ( 3278 PWs) bands (ev): -47.3209 -47.3209 -22.0928 -22.0927 -19.3887 -19.3800 -19.2241 -19.2168 -19.1869 -19.1817 -17.4864 -17.4856 -7.5226 -7.5225 -4.7409 -4.7376 -4.2553 -4.2530 -3.7640 -3.7594 -0.2071 -0.2057 0.8423 0.8445 2.0728 2.0769 4.8734 4.8757 10.1598 10.1625 12.5754 12.5812 13.2980 13.3021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0479 0.0727 ( 3279 PWs) bands (ev): -47.3219 -47.3219 -22.1218 -22.1217 -19.3699 -19.3637 -19.1989 -19.1958 -19.1821 -19.1752 -17.5419 -17.5412 -7.5513 -7.5513 -4.8165 -4.8143 -3.9678 -3.9663 -3.6787 -3.6754 0.1619 0.1653 0.6424 0.6470 2.0220 2.0279 5.2788 5.2802 9.4900 9.4926 11.3022 11.3034 13.2836 13.2852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0479 0.2327 ( 3277 PWs) bands (ev): -47.3220 -47.3220 -22.1209 -22.1207 -19.3694 -19.3605 -19.1983 -19.1929 -19.1784 -19.1747 -17.5611 -17.5606 -7.5933 -7.5931 -4.7850 -4.7834 -3.9240 -3.9240 -3.6767 -3.6740 0.2659 0.2660 0.6300 0.6341 2.0499 2.0569 5.3916 5.3916 9.6183 9.6203 10.7144 10.7146 13.1420 13.1451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0479 0.3928 ( 3278 PWs) bands (ev): -47.3218 -47.3218 -22.1077 -22.1075 -19.3795 -19.3677 -19.2120 -19.2042 -19.1811 -19.1764 -17.5451 -17.5441 -7.6644 -7.6640 -4.6590 -4.6577 -4.0200 -4.0176 -3.7436 -3.7414 0.2104 0.2138 0.7996 0.8054 2.0839 2.0910 5.3501 5.3515 10.0017 10.0029 10.5389 10.5402 12.9976 13.0023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0479 0.5529 ( 3266 PWs) bands (ev): -47.3213 -47.3213 -22.0912 -22.0910 -19.3875 -19.3790 -19.2230 -19.2169 -19.1840 -19.1788 -17.5182 -17.5173 -7.7164 -7.7160 -4.5140 -4.5113 -4.2187 -4.2144 -3.8159 -3.8141 0.0600 0.0628 1.0410 1.0463 2.0945 2.1004 5.1724 5.1745 10.3812 10.3821 10.9187 10.9200 12.8675 12.8732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0479 0.7129 ( 3261 PWs) bands (ev): -47.3208 -47.3208 -22.0820 -22.0818 -19.3848 -19.3804 -19.2217 -19.2175 -19.1842 -19.1797 -17.5072 -17.5068 -7.7200 -7.7195 -4.5129 -4.5101 -4.3260 -4.3223 -3.8564 -3.8541 -0.0948 -0.0929 1.2113 1.2143 2.0893 2.0923 4.9434 4.9452 10.7675 10.7682 11.3328 11.3350 12.9488 12.9547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0479-0.5676 ( 3267 PWs) bands (ev): -47.3205 -47.3205 -22.0823 -22.0821 -19.3797 -19.3755 -19.2137 -19.2129 -19.1816 -19.1782 -17.5058 -17.5058 -7.6844 -7.6840 -4.6208 -4.6184 -4.3210 -4.3206 -3.8546 -3.8514 -0.2038 -0.2025 1.2450 1.2464 2.0877 2.0880 4.7701 4.7710 11.0488 11.0496 11.3780 11.3793 13.0168 13.0187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0479-0.4075 ( 3273 PWs) bands (ev): -47.3205 -47.3205 -22.0885 -22.0884 -19.3797 -19.3747 -19.2148 -19.2107 -19.1806 -19.1775 -17.4965 -17.4961 -7.6369 -7.6367 -4.6294 -4.6257 -4.3528 -4.3504 -3.8347 -3.8301 -0.2366 -0.2356 1.1626 1.1637 2.0765 2.0770 4.7318 4.7333 10.6070 10.6080 11.8070 11.8086 13.2382 13.2405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0479-0.2474 ( 3281 PWs) bands (ev): -47.3209 -47.3209 -22.0986 -22.0985 -19.3826 -19.3758 -19.2187 -19.2121 -19.1822 -19.1780 -17.4885 -17.4878 -7.5927 -7.5925 -4.6401 -4.6363 -4.3034 -4.3003 -3.8023 -3.7974 -0.1684 -0.1675 0.9969 0.9975 2.0494 2.0515 4.8491 4.8514 10.0641 10.0662 12.1620 12.1651 13.6855 13.6870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0479-0.0874 ( 3280 PWs) bands (ev): -47.3215 -47.3215 -22.1116 -22.1115 -19.3790 -19.3715 -19.2130 -19.2068 -19.1831 -19.1769 -17.5056 -17.5047 -7.5577 -7.5576 -4.7427 -4.7399 -4.1234 -4.1214 -3.7420 -3.7378 -0.0130 -0.0110 0.7942 0.7969 2.0237 2.0279 5.0659 5.0682 9.6561 9.6588 12.0004 12.0037 13.4213 13.4259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 3.0469 ev ! total energy = -182.56437012 Ry Harris-Foulkes estimate = -182.56437012 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -119.21559197 Ry hartree contribution = 69.82860045 Ry xc contribution = -35.36659842 Ry ewald contribution = -97.81078018 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file NaNO2.save init_run : 364.36s CPU 434.01s WALL ( 1 calls) electrons : 1289.78s CPU 1300.92s WALL ( 1 calls) Called by init_run: wfcinit : 344.91s CPU 360.68s WALL ( 1 calls) potinit : 8.50s CPU 16.69s WALL ( 1 calls) Called by electrons: c_bands : 885.39s CPU 891.81s WALL ( 12 calls) sum_band : 403.16s CPU 405.91s WALL ( 12 calls) v_of_rho : 1.84s CPU 5.18s WALL ( 13 calls) v_h : 0.21s CPU 0.21s WALL ( 13 calls) v_xc : 1.62s CPU 4.38s WALL ( 13 calls) newd : 0.78s CPU 3.38s WALL ( 13 calls) mix_rho : 0.49s CPU 1.48s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.43s CPU 1.19s WALL ( 7100 calls) cegterg : 865.61s CPU 870.95s WALL ( 3408 calls) Called by sum_band: sum_band:bec : 0.81s CPU 1.70s WALL ( 3408 calls) addusdens : 0.20s CPU 0.25s WALL ( 12 calls) Called by *egterg: h_psi : 990.29s CPU 1004.43s WALL ( 14376 calls) s_psi : 6.14s CPU 6.86s WALL ( 14376 calls) g_psi : 0.22s CPU 0.39s WALL ( 10684 calls) cdiaghg : 89.18s CPU 90.32s WALL ( 14092 calls) cegterg:over : 41.99s CPU 39.29s WALL ( 10684 calls) cegterg:upda : 1.57s CPU 4.57s WALL ( 10684 calls) cegterg:last : 0.77s CPU 1.91s WALL ( 3408 calls) Called by h_psi: h_psi:vloc : 947.23s CPU 956.34s WALL ( 14376 calls) h_psi:vnl : 42.82s CPU 47.12s WALL ( 14376 calls) add_vuspsi : 2.88s CPU 7.16s WALL ( 14376 calls) General routines calbec : 63.55s CPU 62.51s WALL ( 17784 calls) fft : 4.66s CPU 9.84s WALL ( 387 calls) ffts : 0.98s CPU 2.70s WALL ( 100 calls) fftw : 1316.48s CPU 1325.86s WALL ( 1429684 calls) interpolate : 1.27s CPU 4.38s WALL ( 100 calls) Parallel routines fft_scatter : 1240.48s CPU 1249.79s WALL ( 1430171 calls) PWSCF : 28m34.70s CPU 32m50.40s WALL This run was terminated on: 15:57:37 9Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=