Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:23:43 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./ZrNCl.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 84 52 15 1888 922 148 Max 85 53 16 1892 944 151 Sum 3047 1905 563 68043 33475 5383 bravais-lattice index = 14 lattice parameter (alat) = 17.8687 a.u. unit-cell volume = 700.1407 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 321.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 17.868737 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.927369 celldm(5)= 0.927369 celldm(6)= 0.927369 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.927369 0.374147 0.000000 ) a(3) = ( 0.927369 0.180024 0.327990 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -2.478620 -1.466989 ) b(2) = ( 0.000000 2.672743 -1.466989 ) b(3) = ( 0.000000 0.000000 3.048871 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/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 Zr 4.00 91.22400 Zr( 1.00) Cl 7.00 35.45300 Cl( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 322 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 2) = ( 0.0098039 -0.0243002 -0.0143822), wk = 0.0031056 k( 3) = ( 0.0196078 -0.0486004 -0.0287645), wk = 0.0031056 k( 4) = ( 0.0294118 -0.0729006 -0.0431467), wk = 0.0031056 k( 5) = ( 0.0392157 -0.0972008 -0.0575290), wk = 0.0031056 k( 6) = ( 0.0490196 -0.1215010 -0.0719112), wk = 0.0031056 k( 7) = ( 0.0588235 -0.1458012 -0.0862935), wk = 0.0031056 k( 8) = ( 0.0686275 -0.1701014 -0.1006757), wk = 0.0031056 k( 9) = ( 0.0784314 -0.1944016 -0.1150579), wk = 0.0031056 k( 10) = ( 0.0882353 -0.2187017 -0.1294402), wk = 0.0031056 k( 11) = ( 0.0980392 -0.2430020 -0.1438224), wk = 0.0031056 k( 12) = ( 0.1078431 -0.2673022 -0.1582047), wk = 0.0031056 k( 13) = ( 0.1176471 -0.2916023 -0.1725869), wk = 0.0031056 k( 14) = ( 0.1274510 -0.3159025 -0.1869691), wk = 0.0031056 k( 15) = ( 0.1372549 -0.3402027 -0.2013514), wk = 0.0031056 k( 16) = ( 0.1470588 -0.3645029 -0.2157336), wk = 0.0031056 k( 17) = ( 0.1568627 -0.3888031 -0.2301159), wk = 0.0031056 k( 18) = ( 0.1666667 -0.4131033 -0.2444981), wk = 0.0031056 k( 19) = ( 0.1764706 -0.4374035 -0.2588804), wk = 0.0031056 k( 20) = ( 0.1862745 -0.4617037 -0.2732626), wk = 0.0031056 k( 21) = ( 0.1960784 -0.4860039 -0.2876448), wk = 0.0031056 k( 22) = ( 0.2058823 -0.5103041 -0.3020271), wk = 0.0031056 k( 23) = ( 0.2156863 -0.5346043 -0.3164093), wk = 0.0031056 k( 24) = ( 0.2254902 -0.5589045 -0.3307916), wk = 0.0031056 k( 25) = ( 0.2352941 -0.5832047 -0.3451738), wk = 0.0031056 k( 26) = ( 0.2450980 -0.6075049 -0.3595561), wk = 0.0031056 k( 27) = ( 0.2549020 -0.6318051 -0.3739383), wk = 0.0031056 k( 28) = ( 0.2647059 -0.6561053 -0.3883205), wk = 0.0031056 k( 29) = ( 0.2745098 -0.6804055 -0.4027028), wk = 0.0031056 k( 30) = ( 0.2843137 -0.7047057 -0.4170850), wk = 0.0031056 k( 31) = ( 0.2941177 -0.7290059 -0.4314673), wk = 0.0031056 k( 32) = ( 0.3039216 -0.7533061 -0.4458495), wk = 0.0031056 k( 33) = ( 0.3137255 -0.7776062 -0.4602317), wk = 0.0031056 k( 34) = ( 0.3235294 -0.8019064 -0.4746140), wk = 0.0031056 k( 35) = ( 0.3333333 -0.8262066 -0.4889962), wk = 0.0031056 k( 36) = ( 0.3431373 -0.8505068 -0.5033785), wk = 0.0031056 k( 37) = ( 0.3529412 -0.8748070 -0.5177607), wk = 0.0031056 k( 38) = ( 0.3627451 -0.8991072 -0.5321430), wk = 0.0031056 k( 39) = ( 0.3725490 -0.9234074 -0.5465252), wk = 0.0031056 k( 40) = ( 0.3823529 -0.9477076 -0.5609074), wk = 0.0031056 k( 41) = ( 0.3921569 -0.9720078 -0.5752897), wk = 0.0031056 k( 42) = ( 0.4019608 -0.9963080 -0.5896719), wk = 0.0031056 k( 43) = ( 0.4117647 -1.0206082 -0.6040542), wk = 0.0031056 k( 44) = ( 0.4215686 -1.0449084 -0.6184364), wk = 0.0031056 k( 45) = ( 0.4313726 -1.0692086 -0.6328187), wk = 0.0031056 k( 46) = ( 0.4411765 -1.0935088 -0.6472009), wk = 0.0031056 k( 47) = ( 0.4509804 -1.1178090 -0.6615831), wk = 0.0031056 k( 48) = ( 0.4607843 -1.1421092 -0.6759654), wk = 0.0031056 k( 49) = ( 0.4705882 -1.1664094 -0.6903476), wk = 0.0031056 k( 50) = ( 0.4803922 -1.1907096 -0.7047299), wk = 0.0031056 k( 51) = ( 0.4901961 -1.2150098 -0.7191121), wk = 0.0031056 k( 52) = ( 0.5000000 -1.2393099 -0.7334943), wk = 0.0031056 k( 53) = ( 0.5000000 -1.2393099 -0.7334943), wk = 0.0031056 k( 54) = ( 0.5000000 -1.2242092 -0.7590086), wk = 0.0031056 k( 55) = ( 0.5000000 -1.2091084 -0.7845228), wk = 0.0031056 k( 56) = ( 0.5000000 -1.1940076 -0.8100370), wk = 0.0031056 k( 57) = ( 0.5000000 -1.1789069 -0.8355512), wk = 0.0031056 k( 58) = ( 0.5000000 -1.1638061 -0.8610655), wk = 0.0031056 k( 59) = ( 0.5000000 -1.1487053 -0.8865797), wk = 0.0031056 k( 60) = ( 0.5000000 -1.1336045 -0.9120939), wk = 0.0031056 k( 61) = ( 0.5000000 -1.1185037 -0.9376082), wk = 0.0031056 k( 62) = ( 0.5000000 -1.1034030 -0.9631224), wk = 0.0031056 k( 63) = ( 0.5000000 -1.0883022 -0.9886366), wk = 0.0031056 k( 64) = ( 0.5000000 -1.0732014 -1.0141508), wk = 0.0031056 k( 65) = ( 0.5000000 -1.0581007 -1.0396651), wk = 0.0031056 k( 66) = ( 0.5000000 -1.0429999 -1.0651793), wk = 0.0031056 k( 67) = ( 0.5000000 -1.0278991 -1.0906935), wk = 0.0031056 k( 68) = ( 0.5000000 -1.0127983 -1.1162077), wk = 0.0031056 k( 69) = ( 0.5000000 -0.9976976 -1.1417219), wk = 0.0031056 k( 70) = ( 0.5000000 -0.9825968 -1.1672362), wk = 0.0031056 k( 71) = ( 0.5000000 -0.9674960 -1.1927504), wk = 0.0031056 k( 72) = ( 0.5000000 -0.9523952 -1.2182646), wk = 0.0031056 k( 73) = ( 0.5000000 -0.9372944 -1.2437789), wk = 0.0031056 k( 74) = ( 0.5000000 -0.9221937 -1.2692931), wk = 0.0031056 k( 75) = ( 0.5000000 -0.9070929 -1.2948073), wk = 0.0031056 k( 76) = ( 0.5000000 -0.8919921 -1.3203216), wk = 0.0031056 k( 77) = ( 0.5000000 -0.8768914 -1.3458358), wk = 0.0031056 k( 78) = ( 0.5000000 -0.8617906 -1.3713500), wk = 0.0031056 k( 79) = ( 0.5000000 -0.8466898 -1.3968642), wk = 0.0031056 k( 80) = ( 0.5000000 -0.8315890 -1.4223784), wk = 0.0031056 k( 81) = ( 0.5000000 -0.8164883 -1.4478926), wk = 0.0031056 k( 82) = ( 0.5000000 -0.8013875 -1.4734069), wk = 0.0031056 k( 83) = ( 0.5000000 -0.7862867 -1.4989211), wk = 0.0031056 k( 84) = ( 0.5000000 -0.7711859 -1.5244353), wk = 0.0031056 k( 85) = ( 0.8248526 -0.7081245 -1.4095421), wk = 0.0031056 k( 86) = ( 0.8191534 -0.6939984 -1.3838054), wk = 0.0031056 k( 87) = ( 0.8134543 -0.6798723 -1.3580688), wk = 0.0031056 k( 88) = ( 0.8077551 -0.6657462 -1.3323321), wk = 0.0031056 k( 89) = ( 0.8020559 -0.6516202 -1.3065955), wk = 0.0031056 k( 90) = ( 0.7963568 -0.6374941 -1.2808589), wk = 0.0031056 k( 91) = ( 0.7906576 -0.6233680 -1.2551222), wk = 0.0031056 k( 92) = ( 0.7849584 -0.6092419 -1.2293856), wk = 0.0031056 k( 93) = ( 0.7792593 -0.5951159 -1.2036489), wk = 0.0031056 k( 94) = ( 0.7735601 -0.5809898 -1.1779123), wk = 0.0031056 k( 95) = ( 0.7678609 -0.5668637 -1.1521756), wk = 0.0031056 k( 96) = ( 0.7621617 -0.5527376 -1.1264390), wk = 0.0031056 k( 97) = ( 0.7564626 -0.5386116 -1.1007023), wk = 0.0031056 k( 98) = ( 0.7507634 -0.5244855 -1.0749657), wk = 0.0031056 k( 99) = ( 0.7450642 -0.5103594 -1.0492290), wk = 0.0031056 k( 100) = ( 0.7393651 -0.4962334 -1.0234924), wk = 0.0031056 k( 101) = ( 0.7336659 -0.4821073 -0.9977557), wk = 0.0031056 k( 102) = ( 0.7279667 -0.4679812 -0.9720191), wk = 0.0031056 k( 103) = ( 0.7222676 -0.4538551 -0.9462824), wk = 0.0031056 k( 104) = ( 0.7165684 -0.4397291 -0.9205458), wk = 0.0031056 k( 105) = ( 0.7108692 -0.4256030 -0.8948092), wk = 0.0031056 k( 106) = ( 0.7051701 -0.4114769 -0.8690725), wk = 0.0031056 k( 107) = ( 0.6994709 -0.3973509 -0.8433359), wk = 0.0031056 k( 108) = ( 0.6937717 -0.3832248 -0.8175992), wk = 0.0031056 k( 109) = ( 0.6880726 -0.3690987 -0.7918626), wk = 0.0031056 k( 110) = ( 0.6823734 -0.3549726 -0.7661259), wk = 0.0031056 k( 111) = ( 0.6766742 -0.3408466 -0.7403893), wk = 0.0031056 k( 112) = ( 0.6709751 -0.3267205 -0.7146527), wk = 0.0031056 k( 113) = ( 0.6652759 -0.3125944 -0.6889160), wk = 0.0031056 k( 114) = ( 0.6595767 -0.2984683 -0.6631794), wk = 0.0031056 k( 115) = ( 0.6538776 -0.2843423 -0.6374427), wk = 0.0031056 k( 116) = ( 0.6481784 -0.2702162 -0.6117061), wk = 0.0031056 k( 117) = ( 0.6424792 -0.2560901 -0.5859694), wk = 0.0031056 k( 118) = ( 0.6367801 -0.2419641 -0.5602328), wk = 0.0031056 k( 119) = ( 0.6310809 -0.2278380 -0.5344962), wk = 0.0031056 k( 120) = ( 0.6253817 -0.2137119 -0.5087595), wk = 0.0031056 k( 121) = ( 0.6196825 -0.1995858 -0.4830229), wk = 0.0031056 k( 122) = ( 0.6139834 -0.1854598 -0.4572862), wk = 0.0031056 k( 123) = ( 0.6082842 -0.1713337 -0.4315496), wk = 0.0031056 k( 124) = ( 0.6025850 -0.1572076 -0.4058129), wk = 0.0031056 k( 125) = ( 0.5968859 -0.1430816 -0.3800763), wk = 0.0031056 k( 126) = ( 0.5911867 -0.1289555 -0.3543397), wk = 0.0031056 k( 127) = ( 0.5854875 -0.1148294 -0.3286030), wk = 0.0031056 k( 128) = ( 0.5797884 -0.1007033 -0.3028664), wk = 0.0031056 k( 129) = ( 0.5740892 -0.0865773 -0.2771297), wk = 0.0031056 k( 130) = ( 0.5683900 -0.0724512 -0.2513931), wk = 0.0031056 k( 131) = ( 0.5626908 -0.0583251 -0.2256564), wk = 0.0031056 k( 132) = ( 0.5569917 -0.0441990 -0.1999198), wk = 0.0031056 k( 133) = ( 0.5512925 -0.0300730 -0.1741832), wk = 0.0031056 k( 134) = ( 0.5455933 -0.0159469 -0.1484465), wk = 0.0031056 k( 135) = ( 0.5398942 -0.0018208 -0.1227099), wk = 0.0031056 k( 136) = ( 0.5341950 0.0123053 -0.0969732), wk = 0.0031056 k( 137) = ( 0.5284958 0.0264313 -0.0712366), wk = 0.0031056 k( 138) = ( 0.5227967 0.0405574 -0.0454999), wk = 0.0031056 k( 139) = ( 0.5170975 0.0546835 -0.0197633), wk = 0.0031056 k( 140) = ( 0.5113983 0.0688095 0.0059733), wk = 0.0031056 k( 141) = ( 0.5056992 0.0829356 0.0317100), wk = 0.0031056 k( 142) = ( 0.5000000 0.0970617 0.0574466), wk = 0.0031056 k( 143) = ( 0.5000000 0.0970617 0.0574466), wk = 0.0031056 k( 144) = ( 0.4722222 0.0916694 0.0542552), wk = 0.0031056 k( 145) = ( 0.4444444 0.0862771 0.0510637), wk = 0.0031056 k( 146) = ( 0.4166667 0.0808847 0.0478722), wk = 0.0031056 k( 147) = ( 0.3888889 0.0754924 0.0446807), wk = 0.0031056 k( 148) = ( 0.3611111 0.0701001 0.0414892), wk = 0.0031056 k( 149) = ( 0.3333333 0.0647078 0.0382978), wk = 0.0031056 k( 150) = ( 0.3055556 0.0593155 0.0351063), wk = 0.0031056 k( 151) = ( 0.2777778 0.0539232 0.0319148), wk = 0.0031056 k( 152) = ( 0.2500000 0.0485308 0.0287233), wk = 0.0031056 k( 153) = ( 0.2222222 0.0431385 0.0255318), wk = 0.0031056 k( 154) = ( 0.1944444 0.0377462 0.0223404), wk = 0.0031056 k( 155) = ( 0.1666667 0.0323539 0.0191489), wk = 0.0031056 k( 156) = ( 0.1388889 0.0269616 0.0159574), wk = 0.0031056 k( 157) = ( 0.1111111 0.0215693 0.0127659), wk = 0.0031056 k( 158) = ( 0.0833333 0.0161769 0.0095744), wk = 0.0031056 k( 159) = ( 0.0555556 0.0107846 0.0063830), wk = 0.0031056 k( 160) = ( 0.0277778 0.0053923 0.0031915), wk = 0.0031056 k( 161) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 162) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 163) = ( 0.0057216 -0.0141816 -0.0258379), wk = 0.0031056 k( 164) = ( 0.0114432 -0.0283633 -0.0516758), wk = 0.0031056 k( 165) = ( 0.0171648 -0.0425449 -0.0775136), wk = 0.0031056 k( 166) = ( 0.0228863 -0.0567266 -0.1033515), wk = 0.0031056 k( 167) = ( 0.0286079 -0.0709082 -0.1291894), wk = 0.0031056 k( 168) = ( 0.0343295 -0.0850899 -0.1550273), wk = 0.0031056 k( 169) = ( 0.0400511 -0.0992715 -0.1808652), wk = 0.0031056 k( 170) = ( 0.0457727 -0.1134531 -0.2067031), wk = 0.0031056 k( 171) = ( 0.0514943 -0.1276348 -0.2325410), wk = 0.0031056 k( 172) = ( 0.0572159 -0.1418164 -0.2583789), wk = 0.0031056 k( 173) = ( 0.0629375 -0.1559981 -0.2842168), wk = 0.0031056 k( 174) = ( 0.0686591 -0.1701797 -0.3100547), wk = 0.0031056 k( 175) = ( 0.0743806 -0.1843613 -0.3358925), wk = 0.0031056 k( 176) = ( 0.0801022 -0.1985430 -0.3617304), wk = 0.0031056 k( 177) = ( 0.0858238 -0.2127246 -0.3875683), wk = 0.0031056 k( 178) = ( 0.0915454 -0.2269063 -0.4134062), wk = 0.0031056 k( 179) = ( 0.0972670 -0.2410879 -0.4392441), wk = 0.0031056 k( 180) = ( 0.1029886 -0.2552696 -0.4650820), wk = 0.0031056 k( 181) = ( 0.1087102 -0.2694512 -0.4909198), wk = 0.0031056 k( 182) = ( 0.1144318 -0.2836328 -0.5167577), wk = 0.0031056 k( 183) = ( 0.1201534 -0.2978145 -0.5425956), wk = 0.0031056 k( 184) = ( 0.1258749 -0.3119961 -0.5684335), wk = 0.0031056 k( 185) = ( 0.1315965 -0.3261778 -0.5942714), wk = 0.0031056 k( 186) = ( 0.1373181 -0.3403594 -0.6201093), wk = 0.0031056 k( 187) = ( 0.1430397 -0.3545410 -0.6459472), wk = 0.0031056 k( 188) = ( 0.1487613 -0.3687227 -0.6717851), wk = 0.0031056 k( 189) = ( 0.1544829 -0.3829043 -0.6976230), wk = 0.0031056 k( 190) = ( 0.1602045 -0.3970860 -0.7234609), wk = 0.0031056 k( 191) = ( 0.1659260 -0.4112676 -0.7492987), wk = 0.0031056 k( 192) = ( 0.1716476 -0.4254493 -0.7751366), wk = 0.0031056 k( 193) = ( 0.1773692 -0.4396309 -0.8009745), wk = 0.0031056 k( 194) = ( 0.1830908 -0.4538125 -0.8268124), wk = 0.0031056 k( 195) = ( 0.1888124 -0.4679942 -0.8526503), wk = 0.0031056 k( 196) = ( 0.1945340 -0.4821758 -0.8784881), wk = 0.0031056 k( 197) = ( 0.2002556 -0.4963575 -0.9043260), wk = 0.0031056 k( 198) = ( 0.2059772 -0.5105391 -0.9301639), wk = 0.0031056 k( 199) = ( 0.2116988 -0.5247208 -0.9560018), wk = 0.0031056 k( 200) = ( 0.2174204 -0.5389024 -0.9818397), wk = 0.0031056 k( 201) = ( 0.2231419 -0.5530840 -1.0076776), wk = 0.0031056 k( 202) = ( 0.2288635 -0.5672657 -1.0335155), wk = 0.0031056 k( 203) = ( 0.2345851 -0.5814473 -1.0593534), wk = 0.0031056 k( 204) = ( 0.2403067 -0.5956290 -1.0851913), wk = 0.0031056 k( 205) = ( 0.2460283 -0.6098106 -1.1110292), wk = 0.0031056 k( 206) = ( 0.2517499 -0.6239923 -1.1368671), wk = 0.0031056 k( 207) = ( 0.2574715 -0.6381739 -1.1627049), wk = 0.0031056 k( 208) = ( 0.2631930 -0.6523555 -1.1885428), wk = 0.0031056 k( 209) = ( 0.2689146 -0.6665372 -1.2143807), wk = 0.0031056 k( 210) = ( 0.2746362 -0.6807188 -1.2402186), wk = 0.0031056 k( 211) = ( 0.2803578 -0.6949005 -1.2660565), wk = 0.0031056 k( 212) = ( 0.2860794 -0.7090821 -1.2918943), wk = 0.0031056 k( 213) = ( 0.2918010 -0.7232637 -1.3177322), wk = 0.0031056 k( 214) = ( 0.2975226 -0.7374454 -1.3435701), wk = 0.0031056 k( 215) = ( 0.3032442 -0.7516270 -1.3694080), wk = 0.0031056 k( 216) = ( 0.3089658 -0.7658087 -1.3952459), wk = 0.0031056 k( 217) = ( 0.3146873 -0.7799903 -1.4210838), wk = 0.0031056 k( 218) = ( 0.3204089 -0.7941719 -1.4469217), wk = 0.0031056 k( 219) = ( 0.3261305 -0.8083536 -1.4727596), wk = 0.0031056 k( 220) = ( 0.3318521 -0.8225352 -1.4985975), wk = 0.0031056 k( 221) = ( 0.3375737 -0.8367169 -1.5244354), wk = 0.0031056 k( 222) = ( 0.6624263 -0.7396552 -1.4669887), wk = 0.0031056 k( 223) = ( 0.6568254 -0.7108029 -1.4669887), wk = 0.0031056 k( 224) = ( 0.6512245 -0.6819506 -1.4669887), wk = 0.0031056 k( 225) = ( 0.6456236 -0.6530983 -1.4669887), wk = 0.0031056 k( 226) = ( 0.6400227 -0.6242460 -1.4669887), wk = 0.0031056 k( 227) = ( 0.6344218 -0.5953937 -1.4669887), wk = 0.0031056 k( 228) = ( 0.6288209 -0.5665413 -1.4669887), wk = 0.0031056 k( 229) = ( 0.6232199 -0.5376890 -1.4669887), wk = 0.0031056 k( 230) = ( 0.6176190 -0.5088368 -1.4669887), wk = 0.0031056 k( 231) = ( 0.6120181 -0.4799844 -1.4669887), wk = 0.0031056 k( 232) = ( 0.6064172 -0.4511321 -1.4669887), wk = 0.0031056 k( 233) = ( 0.6008163 -0.4222798 -1.4669887), wk = 0.0031056 k( 234) = ( 0.5952154 -0.3934275 -1.4669887), wk = 0.0031056 k( 235) = ( 0.5896145 -0.3645752 -1.4669887), wk = 0.0031056 k( 236) = ( 0.5840136 -0.3357229 -1.4669887), wk = 0.0031056 k( 237) = ( 0.5784127 -0.3068706 -1.4669887), wk = 0.0031056 k( 238) = ( 0.5728118 -0.2780183 -1.4669887), wk = 0.0031056 k( 239) = ( 0.5672109 -0.2491660 -1.4669887), wk = 0.0031056 k( 240) = ( 0.5616100 -0.2203137 -1.4669887), wk = 0.0031056 k( 241) = ( 0.5560091 -0.1914614 -1.4669887), wk = 0.0031056 k( 242) = ( 0.5504082 -0.1626091 -1.4669887), wk = 0.0031056 k( 243) = ( 0.5448073 -0.1337568 -1.4669887), wk = 0.0031056 k( 244) = ( 0.5392063 -0.1049045 -1.4669887), wk = 0.0031056 k( 245) = ( 0.5336054 -0.0760521 -1.4669887), wk = 0.0031056 k( 246) = ( 0.5280045 -0.0471999 -1.4669887), wk = 0.0031056 k( 247) = ( 0.5224036 -0.0183475 -1.4669887), wk = 0.0031056 k( 248) = ( 0.5168027 0.0105048 -1.4669887), wk = 0.0031056 k( 249) = ( 0.5112018 0.0393571 -1.4669887), wk = 0.0031056 k( 250) = ( 0.5056009 0.0682094 -1.4669887), wk = 0.0031056 k( 251) = ( 0.5000000 0.0970617 -1.4669887), wk = 0.0031056 k( 252) = ( 0.5000000 0.0970617 -1.4669887), wk = 0.0031056 k( 253) = ( 0.5270710 0.1023168 -1.4574143), wk = 0.0031056 k( 254) = ( 0.5541421 0.1075719 -1.4478398), wk = 0.0031056 k( 255) = ( 0.5812131 0.1128271 -1.4382654), wk = 0.0031056 k( 256) = ( 0.6082842 0.1180822 -1.4286909), wk = 0.0031056 k( 257) = ( 0.6353553 0.1233373 -1.4191165), wk = 0.0031056 k( 258) = ( 0.6624263 0.1285924 -1.4095420), wk = 0.0031056 k( 259) = ( 0.6624263 0.1285924 -1.4095420), wk = 0.0031056 k( 260) = ( 0.6591778 0.1279618 -1.3802023), wk = 0.0031056 k( 261) = ( 0.6559293 0.1273312 -1.3508625), wk = 0.0031056 k( 262) = ( 0.6526807 0.1267006 -1.3215227), wk = 0.0031056 k( 263) = ( 0.6494322 0.1260700 -1.2921830), wk = 0.0031056 k( 264) = ( 0.6461837 0.1254394 -1.2628432), wk = 0.0031056 k( 265) = ( 0.6429352 0.1248087 -1.2335034), wk = 0.0031056 k( 266) = ( 0.6396866 0.1241781 -1.2041636), wk = 0.0031056 k( 267) = ( 0.6364381 0.1235475 -1.1748239), wk = 0.0031056 k( 268) = ( 0.6331896 0.1229169 -1.1454841), wk = 0.0031056 k( 269) = ( 0.6299410 0.1222863 -1.1161443), wk = 0.0031056 k( 270) = ( 0.6266925 0.1216557 -1.0868045), wk = 0.0031056 k( 271) = ( 0.6234440 0.1210251 -1.0574648), wk = 0.0031056 k( 272) = ( 0.6201955 0.1203944 -1.0281250), wk = 0.0031056 k( 273) = ( 0.6169469 0.1197638 -0.9987852), wk = 0.0031056 k( 274) = ( 0.6136984 0.1191332 -0.9694454), wk = 0.0031056 k( 275) = ( 0.6104499 0.1185026 -0.9401057), wk = 0.0031056 k( 276) = ( 0.6072014 0.1178720 -0.9107659), wk = 0.0031056 k( 277) = ( 0.6039528 0.1172414 -0.8814261), wk = 0.0031056 k( 278) = ( 0.6007043 0.1166107 -0.8520864), wk = 0.0031056 k( 279) = ( 0.5974558 0.1159801 -0.8227466), wk = 0.0031056 k( 280) = ( 0.5942073 0.1153495 -0.7934068), wk = 0.0031056 k( 281) = ( 0.5909587 0.1147189 -0.7640670), wk = 0.0031056 k( 282) = ( 0.5877102 0.1140883 -0.7347272), wk = 0.0031056 k( 283) = ( 0.5844617 0.1134577 -0.7053875), wk = 0.0031056 k( 284) = ( 0.5812131 0.1128271 -0.6760477), wk = 0.0031056 k( 285) = ( 0.5779646 0.1121964 -0.6467079), wk = 0.0031056 k( 286) = ( 0.5747161 0.1115658 -0.6173682), wk = 0.0031056 k( 287) = ( 0.5714676 0.1109352 -0.5880284), wk = 0.0031056 k( 288) = ( 0.5682190 0.1103046 -0.5586886), wk = 0.0031056 k( 289) = ( 0.5649705 0.1096740 -0.5293488), wk = 0.0031056 k( 290) = ( 0.5617220 0.1090434 -0.5000091), wk = 0.0031056 k( 291) = ( 0.5584735 0.1084128 -0.4706693), wk = 0.0031056 k( 292) = ( 0.5552249 0.1077821 -0.4413295), wk = 0.0031056 k( 293) = ( 0.5519764 0.1071515 -0.4119897), wk = 0.0031056 k( 294) = ( 0.5487279 0.1065209 -0.3826500), wk = 0.0031056 k( 295) = ( 0.5454794 0.1058903 -0.3533102), wk = 0.0031056 k( 296) = ( 0.5422308 0.1052597 -0.3239704), wk = 0.0031056 k( 297) = ( 0.5389823 0.1046291 -0.2946306), wk = 0.0031056 k( 298) = ( 0.5357338 0.1039985 -0.2652909), wk = 0.0031056 k( 299) = ( 0.5324853 0.1033678 -0.2359511), wk = 0.0031056 k( 300) = ( 0.5292367 0.1027372 -0.2066113), wk = 0.0031056 k( 301) = ( 0.5259882 0.1021066 -0.1772716), wk = 0.0031056 k( 302) = ( 0.5227397 0.1014760 -0.1479318), wk = 0.0031056 k( 303) = ( 0.5194912 0.1008454 -0.1185920), wk = 0.0031056 k( 304) = ( 0.5162426 0.1002148 -0.0892522), wk = 0.0031056 k( 305) = ( 0.5129941 0.0995841 -0.0599124), wk = 0.0031056 k( 306) = ( 0.5097456 0.0989535 -0.0305727), wk = 0.0031056 k( 307) = ( 0.5064971 0.0983229 -0.0012329), wk = 0.0031056 k( 308) = ( 0.5032485 0.0976923 0.0281069), wk = 0.0031056 k( 309) = ( 0.5000000 0.0970617 0.0574466), wk = 0.0031056 k( 310) = ( 0.5000000 -1.2393099 -0.7334943), wk = 0.0031056 k( 311) = ( 0.5270710 -1.2312215 -0.7287071), wk = 0.0031056 k( 312) = ( 0.5541421 -1.2231330 -0.7239199), wk = 0.0031056 k( 313) = ( 0.5812131 -1.2150445 -0.7191327), wk = 0.0031056 k( 314) = ( 0.6082842 -1.2069560 -0.7143455), wk = 0.0031056 k( 315) = ( 0.6353553 -1.1988676 -0.7095582), wk = 0.0031056 k( 316) = ( 0.6624263 -1.1907791 -0.7047710), wk = 0.0031056 k( 317) = ( 0.6894974 -1.1826906 -0.6999838), wk = 0.0031056 k( 318) = ( 0.7165684 -1.1746022 -0.6951966), wk = 0.0031056 k( 319) = ( 0.7436395 -1.1665137 -0.6904094), wk = 0.0031056 k( 320) = ( 0.7707105 -1.1584252 -0.6856222), wk = 0.0031056 k( 321) = ( 0.7977816 -1.1503368 -0.6808349), wk = 0.0031056 k( 322) = ( 0.8248526 -1.1422483 -0.6760477), wk = 0.0031056 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 2) = ( 0.0098039 -0.0000000 0.0000000), wk = 0.0031056 k( 3) = ( 0.0196078 -0.0000000 0.0000000), wk = 0.0031056 k( 4) = ( 0.0294118 0.0000000 -0.0000000), wk = 0.0031056 k( 5) = ( 0.0392157 -0.0000000 -0.0000000), wk = 0.0031056 k( 6) = ( 0.0490196 -0.0000000 -0.0000000), wk = 0.0031056 k( 7) = ( 0.0588235 0.0000000 -0.0000000), wk = 0.0031056 k( 8) = ( 0.0686275 -0.0000000 -0.0000000), wk = 0.0031056 k( 9) = ( 0.0784314 -0.0000000 -0.0000000), wk = 0.0031056 k( 10) = ( 0.0882353 -0.0000000 -0.0000000), wk = 0.0031056 k( 11) = ( 0.0980392 -0.0000000 -0.0000000), wk = 0.0031056 k( 12) = ( 0.1078431 0.0000000 0.0000000), wk = 0.0031056 k( 13) = ( 0.1176471 0.0000000 -0.0000000), wk = 0.0031056 k( 14) = ( 0.1274510 0.0000000 0.0000000), wk = 0.0031056 k( 15) = ( 0.1372549 -0.0000000 -0.0000000), wk = 0.0031056 k( 16) = ( 0.1470588 -0.0000000 -0.0000000), wk = 0.0031056 k( 17) = ( 0.1568627 -0.0000000 0.0000000), wk = 0.0031056 k( 18) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0031056 k( 19) = ( 0.1764706 -0.0000000 -0.0000000), wk = 0.0031056 k( 20) = ( 0.1862745 0.0000000 -0.0000000), wk = 0.0031056 k( 21) = ( 0.1960784 -0.0000000 -0.0000000), wk = 0.0031056 k( 22) = ( 0.2058823 0.0000000 -0.0000000), wk = 0.0031056 k( 23) = ( 0.2156863 -0.0000000 -0.0000000), wk = 0.0031056 k( 24) = ( 0.2254902 -0.0000000 -0.0000000), wk = 0.0031056 k( 25) = ( 0.2352941 0.0000000 -0.0000000), wk = 0.0031056 k( 26) = ( 0.2450980 -0.0000000 -0.0000000), wk = 0.0031056 k( 27) = ( 0.2549020 0.0000000 0.0000000), wk = 0.0031056 k( 28) = ( 0.2647059 -0.0000000 -0.0000000), wk = 0.0031056 k( 29) = ( 0.2745098 -0.0000000 -0.0000000), wk = 0.0031056 k( 30) = ( 0.2843137 -0.0000000 0.0000000), wk = 0.0031056 k( 31) = ( 0.2941177 -0.0000000 -0.0000000), wk = 0.0031056 k( 32) = ( 0.3039216 0.0000000 -0.0000000), wk = 0.0031056 k( 33) = ( 0.3137255 -0.0000000 -0.0000000), wk = 0.0031056 k( 34) = ( 0.3235294 -0.0000000 -0.0000000), wk = 0.0031056 k( 35) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0031056 k( 36) = ( 0.3431373 0.0000000 -0.0000000), wk = 0.0031056 k( 37) = ( 0.3529412 -0.0000000 -0.0000000), wk = 0.0031056 k( 38) = ( 0.3627451 0.0000000 -0.0000000), wk = 0.0031056 k( 39) = ( 0.3725490 0.0000000 -0.0000000), wk = 0.0031056 k( 40) = ( 0.3823529 -0.0000000 -0.0000000), wk = 0.0031056 k( 41) = ( 0.3921569 -0.0000000 -0.0000000), wk = 0.0031056 k( 42) = ( 0.4019608 -0.0000000 -0.0000000), wk = 0.0031056 k( 43) = ( 0.4117647 -0.0000000 -0.0000000), wk = 0.0031056 k( 44) = ( 0.4215686 -0.0000000 -0.0000000), wk = 0.0031056 k( 45) = ( 0.4313726 -0.0000000 -0.0000000), wk = 0.0031056 k( 46) = ( 0.4411765 0.0000000 -0.0000000), wk = 0.0031056 k( 47) = ( 0.4509804 0.0000000 0.0000000), wk = 0.0031056 k( 48) = ( 0.4607843 -0.0000000 -0.0000000), wk = 0.0031056 k( 49) = ( 0.4705882 0.0000000 -0.0000000), wk = 0.0031056 k( 50) = ( 0.4803922 0.0000000 -0.0000000), wk = 0.0031056 k( 51) = ( 0.4901961 -0.0000000 -0.0000000), wk = 0.0031056 k( 52) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0031056 k( 53) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0031056 k( 54) = ( 0.5000000 0.0056499 -0.0056499), wk = 0.0031056 k( 55) = ( 0.5000000 0.0112998 -0.0112998), wk = 0.0031056 k( 56) = ( 0.5000000 0.0169498 -0.0169497), wk = 0.0031056 k( 57) = ( 0.5000000 0.0225997 -0.0225997), wk = 0.0031056 k( 58) = ( 0.5000000 0.0282496 -0.0282496), wk = 0.0031056 k( 59) = ( 0.5000000 0.0338995 -0.0338995), wk = 0.0031056 k( 60) = ( 0.5000000 0.0395494 -0.0395494), wk = 0.0031056 k( 61) = ( 0.5000000 0.0451993 -0.0451993), wk = 0.0031056 k( 62) = ( 0.5000000 0.0508492 -0.0508492), wk = 0.0031056 k( 63) = ( 0.5000000 0.0564992 -0.0564992), wk = 0.0031056 k( 64) = ( 0.5000000 0.0621491 -0.0621491), wk = 0.0031056 k( 65) = ( 0.5000000 0.0677990 -0.0677990), wk = 0.0031056 k( 66) = ( 0.5000000 0.0734489 -0.0734489), wk = 0.0031056 k( 67) = ( 0.5000000 0.0790988 -0.0790988), wk = 0.0031056 k( 68) = ( 0.5000000 0.0847487 -0.0847487), wk = 0.0031056 k( 69) = ( 0.5000000 0.0903987 -0.0903987), wk = 0.0031056 k( 70) = ( 0.5000000 0.0960486 -0.0960486), wk = 0.0031056 k( 71) = ( 0.5000000 0.1016985 -0.1016985), wk = 0.0031056 k( 72) = ( 0.5000000 0.1073484 -0.1073484), wk = 0.0031056 k( 73) = ( 0.5000000 0.1129983 -0.1129983), wk = 0.0031056 k( 74) = ( 0.5000000 0.1186482 -0.1186482), wk = 0.0031056 k( 75) = ( 0.5000000 0.1242981 -0.1242982), wk = 0.0031056 k( 76) = ( 0.5000000 0.1299481 -0.1299481), wk = 0.0031056 k( 77) = ( 0.5000000 0.1355980 -0.1355980), wk = 0.0031056 k( 78) = ( 0.5000000 0.1412479 -0.1412479), wk = 0.0031056 k( 79) = ( 0.5000000 0.1468978 -0.1468978), wk = 0.0031056 k( 80) = ( 0.5000000 0.1525477 -0.1525477), wk = 0.0031056 k( 81) = ( 0.5000000 0.1581976 -0.1581976), wk = 0.0031056 k( 82) = ( 0.5000000 0.1638476 -0.1638476), wk = 0.0031056 k( 83) = ( 0.5000000 0.1694975 -0.1694975), wk = 0.0031056 k( 84) = ( 0.5000000 0.1751474 -0.1751474), wk = 0.0031056 k( 85) = ( 0.8248526 0.5000000 0.1751474), wk = 0.0031056 k( 86) = ( 0.8191534 0.5000000 0.1808466), wk = 0.0031056 k( 87) = ( 0.8134543 0.5000000 0.1865457), wk = 0.0031056 k( 88) = ( 0.8077551 0.5000000 0.1922449), wk = 0.0031056 k( 89) = ( 0.8020559 0.5000000 0.1979441), wk = 0.0031056 k( 90) = ( 0.7963568 0.5000000 0.2036432), wk = 0.0031056 k( 91) = ( 0.7906576 0.5000000 0.2093424), wk = 0.0031056 k( 92) = ( 0.7849584 0.5000000 0.2150416), wk = 0.0031056 k( 93) = ( 0.7792593 0.5000000 0.2207407), wk = 0.0031056 k( 94) = ( 0.7735601 0.5000000 0.2264399), wk = 0.0031056 k( 95) = ( 0.7678609 0.5000000 0.2321391), wk = 0.0031056 k( 96) = ( 0.7621617 0.5000000 0.2378383), wk = 0.0031056 k( 97) = ( 0.7564626 0.5000000 0.2435374), wk = 0.0031056 k( 98) = ( 0.7507634 0.5000000 0.2492366), wk = 0.0031056 k( 99) = ( 0.7450642 0.5000000 0.2549358), wk = 0.0031056 k( 100) = ( 0.7393651 0.5000000 0.2606349), wk = 0.0031056 k( 101) = ( 0.7336659 0.5000000 0.2663341), wk = 0.0031056 k( 102) = ( 0.7279667 0.5000000 0.2720333), wk = 0.0031056 k( 103) = ( 0.7222676 0.5000000 0.2777324), wk = 0.0031056 k( 104) = ( 0.7165684 0.5000000 0.2834316), wk = 0.0031056 k( 105) = ( 0.7108692 0.5000000 0.2891308), wk = 0.0031056 k( 106) = ( 0.7051701 0.5000000 0.2948299), wk = 0.0031056 k( 107) = ( 0.6994709 0.5000000 0.3005291), wk = 0.0031056 k( 108) = ( 0.6937717 0.5000000 0.3062283), wk = 0.0031056 k( 109) = ( 0.6880726 0.5000000 0.3119274), wk = 0.0031056 k( 110) = ( 0.6823734 0.5000000 0.3176266), wk = 0.0031056 k( 111) = ( 0.6766742 0.5000000 0.3233258), wk = 0.0031056 k( 112) = ( 0.6709751 0.5000000 0.3290249), wk = 0.0031056 k( 113) = ( 0.6652759 0.5000000 0.3347241), wk = 0.0031056 k( 114) = ( 0.6595767 0.5000000 0.3404233), wk = 0.0031056 k( 115) = ( 0.6538776 0.5000000 0.3461225), wk = 0.0031056 k( 116) = ( 0.6481784 0.5000000 0.3518216), wk = 0.0031056 k( 117) = ( 0.6424792 0.5000000 0.3575208), wk = 0.0031056 k( 118) = ( 0.6367801 0.5000000 0.3632200), wk = 0.0031056 k( 119) = ( 0.6310809 0.5000000 0.3689191), wk = 0.0031056 k( 120) = ( 0.6253817 0.5000000 0.3746183), wk = 0.0031056 k( 121) = ( 0.6196825 0.5000000 0.3803175), wk = 0.0031056 k( 122) = ( 0.6139834 0.5000000 0.3860166), wk = 0.0031056 k( 123) = ( 0.6082842 0.5000000 0.3917158), wk = 0.0031056 k( 124) = ( 0.6025850 0.5000000 0.3974150), wk = 0.0031056 k( 125) = ( 0.5968859 0.5000000 0.4031141), wk = 0.0031056 k( 126) = ( 0.5911867 0.5000000 0.4088133), wk = 0.0031056 k( 127) = ( 0.5854875 0.5000000 0.4145125), wk = 0.0031056 k( 128) = ( 0.5797884 0.5000000 0.4202116), wk = 0.0031056 k( 129) = ( 0.5740892 0.5000000 0.4259108), wk = 0.0031056 k( 130) = ( 0.5683900 0.5000000 0.4316100), wk = 0.0031056 k( 131) = ( 0.5626908 0.5000000 0.4373092), wk = 0.0031056 k( 132) = ( 0.5569917 0.5000000 0.4430083), wk = 0.0031056 k( 133) = ( 0.5512925 0.5000000 0.4487075), wk = 0.0031056 k( 134) = ( 0.5455933 0.5000000 0.4544067), wk = 0.0031056 k( 135) = ( 0.5398942 0.5000000 0.4601058), wk = 0.0031056 k( 136) = ( 0.5341950 0.5000000 0.4658050), wk = 0.0031056 k( 137) = ( 0.5284958 0.5000000 0.4715042), wk = 0.0031056 k( 138) = ( 0.5227967 0.5000000 0.4772033), wk = 0.0031056 k( 139) = ( 0.5170975 0.5000000 0.4829025), wk = 0.0031056 k( 140) = ( 0.5113983 0.5000000 0.4886017), wk = 0.0031056 k( 141) = ( 0.5056992 0.5000000 0.4943008), wk = 0.0031056 k( 142) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031056 k( 143) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031056 k( 144) = ( 0.4722222 0.4722222 0.4722222), wk = 0.0031056 k( 145) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0031056 k( 146) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0031056 k( 147) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0031056 k( 148) = ( 0.3611111 0.3611111 0.3611111), wk = 0.0031056 k( 149) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0031056 k( 150) = ( 0.3055556 0.3055556 0.3055556), wk = 0.0031056 k( 151) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0031056 k( 152) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031056 k( 153) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0031056 k( 154) = ( 0.1944444 0.1944444 0.1944444), wk = 0.0031056 k( 155) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0031056 k( 156) = ( 0.1388889 0.1388889 0.1388889), wk = 0.0031056 k( 157) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0031056 k( 158) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0031056 k( 159) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0031056 k( 160) = ( 0.0277778 0.0277778 0.0277778), wk = 0.0031056 k( 161) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 162) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 163) = ( 0.0057216 -0.0000000 -0.0057216), wk = 0.0031056 k( 164) = ( 0.0114432 -0.0000000 -0.0114432), wk = 0.0031056 k( 165) = ( 0.0171648 -0.0000000 -0.0171648), wk = 0.0031056 k( 166) = ( 0.0228863 0.0000000 -0.0228864), wk = 0.0031056 k( 167) = ( 0.0286079 -0.0000000 -0.0286079), wk = 0.0031056 k( 168) = ( 0.0343295 -0.0000000 -0.0343295), wk = 0.0031056 k( 169) = ( 0.0400511 -0.0000000 -0.0400511), wk = 0.0031056 k( 170) = ( 0.0457727 0.0000000 -0.0457727), wk = 0.0031056 k( 171) = ( 0.0514943 -0.0000000 -0.0514943), wk = 0.0031056 k( 172) = ( 0.0572159 -0.0000000 -0.0572159), wk = 0.0031056 k( 173) = ( 0.0629375 -0.0000000 -0.0629375), wk = 0.0031056 k( 174) = ( 0.0686591 -0.0000000 -0.0686591), wk = 0.0031056 k( 175) = ( 0.0743806 0.0000000 -0.0743806), wk = 0.0031056 k( 176) = ( 0.0801022 -0.0000000 -0.0801022), wk = 0.0031056 k( 177) = ( 0.0858238 -0.0000000 -0.0858238), wk = 0.0031056 k( 178) = ( 0.0915454 -0.0000000 -0.0915454), wk = 0.0031056 k( 179) = ( 0.0972670 -0.0000000 -0.0972670), wk = 0.0031056 k( 180) = ( 0.1029886 0.0000000 -0.1029886), wk = 0.0031056 k( 181) = ( 0.1087102 -0.0000000 -0.1087102), wk = 0.0031056 k( 182) = ( 0.1144318 -0.0000000 -0.1144318), wk = 0.0031056 k( 183) = ( 0.1201534 -0.0000000 -0.1201534), wk = 0.0031056 k( 184) = ( 0.1258749 -0.0000000 -0.1258749), wk = 0.0031056 k( 185) = ( 0.1315965 -0.0000000 -0.1315965), wk = 0.0031056 k( 186) = ( 0.1373181 -0.0000000 -0.1373181), wk = 0.0031056 k( 187) = ( 0.1430397 0.0000000 -0.1430397), wk = 0.0031056 k( 188) = ( 0.1487613 -0.0000000 -0.1487613), wk = 0.0031056 k( 189) = ( 0.1544829 0.0000000 -0.1544829), wk = 0.0031056 k( 190) = ( 0.1602045 -0.0000000 -0.1602045), wk = 0.0031056 k( 191) = ( 0.1659260 -0.0000000 -0.1659261), wk = 0.0031056 k( 192) = ( 0.1716476 -0.0000000 -0.1716476), wk = 0.0031056 k( 193) = ( 0.1773692 0.0000000 -0.1773692), wk = 0.0031056 k( 194) = ( 0.1830908 -0.0000000 -0.1830908), wk = 0.0031056 k( 195) = ( 0.1888124 -0.0000000 -0.1888124), wk = 0.0031056 k( 196) = ( 0.1945340 -0.0000000 -0.1945340), wk = 0.0031056 k( 197) = ( 0.2002556 -0.0000000 -0.2002556), wk = 0.0031056 k( 198) = ( 0.2059772 -0.0000000 -0.2059772), wk = 0.0031056 k( 199) = ( 0.2116988 -0.0000000 -0.2116988), wk = 0.0031056 k( 200) = ( 0.2174204 -0.0000000 -0.2174204), wk = 0.0031056 k( 201) = ( 0.2231419 -0.0000000 -0.2231419), wk = 0.0031056 k( 202) = ( 0.2288635 -0.0000000 -0.2288635), wk = 0.0031056 k( 203) = ( 0.2345851 -0.0000000 -0.2345851), wk = 0.0031056 k( 204) = ( 0.2403067 -0.0000000 -0.2403067), wk = 0.0031056 k( 205) = ( 0.2460283 0.0000000 -0.2460283), wk = 0.0031056 k( 206) = ( 0.2517499 -0.0000000 -0.2517499), wk = 0.0031056 k( 207) = ( 0.2574715 -0.0000000 -0.2574715), wk = 0.0031056 k( 208) = ( 0.2631930 0.0000000 -0.2631931), wk = 0.0031056 k( 209) = ( 0.2689146 0.0000000 -0.2689146), wk = 0.0031056 k( 210) = ( 0.2746362 0.0000000 -0.2746362), wk = 0.0031056 k( 211) = ( 0.2803578 0.0000000 -0.2803578), wk = 0.0031056 k( 212) = ( 0.2860794 0.0000000 -0.2860794), wk = 0.0031056 k( 213) = ( 0.2918010 0.0000000 -0.2918010), wk = 0.0031056 k( 214) = ( 0.2975226 -0.0000000 -0.2975226), wk = 0.0031056 k( 215) = ( 0.3032442 0.0000000 -0.3032442), wk = 0.0031056 k( 216) = ( 0.3089658 0.0000000 -0.3089658), wk = 0.0031056 k( 217) = ( 0.3146873 0.0000000 -0.3146873), wk = 0.0031056 k( 218) = ( 0.3204089 -0.0000000 -0.3204089), wk = 0.0031056 k( 219) = ( 0.3261305 0.0000000 -0.3261305), wk = 0.0031056 k( 220) = ( 0.3318521 0.0000000 -0.3318521), wk = 0.0031056 k( 221) = ( 0.3375737 0.0000000 -0.3375737), wk = 0.0031056 k( 222) = ( 0.6624263 0.3375737 -0.0000000), wk = 0.0031056 k( 223) = ( 0.6568254 0.3431746 -0.0000000), wk = 0.0031056 k( 224) = ( 0.6512245 0.3487755 -0.0000000), wk = 0.0031056 k( 225) = ( 0.6456236 0.3543764 -0.0000000), wk = 0.0031056 k( 226) = ( 0.6400227 0.3599773 0.0000000), wk = 0.0031056 k( 227) = ( 0.6344218 0.3655782 0.0000000), wk = 0.0031056 k( 228) = ( 0.6288209 0.3711791 0.0000000), wk = 0.0031056 k( 229) = ( 0.6232199 0.3767801 0.0000000), wk = 0.0031056 k( 230) = ( 0.6176190 0.3823809 -0.0000000), wk = 0.0031056 k( 231) = ( 0.6120181 0.3879819 0.0000000), wk = 0.0031056 k( 232) = ( 0.6064172 0.3935828 0.0000000), wk = 0.0031056 k( 233) = ( 0.6008163 0.3991837 0.0000000), wk = 0.0031056 k( 234) = ( 0.5952154 0.4047846 -0.0000000), wk = 0.0031056 k( 235) = ( 0.5896145 0.4103855 -0.0000000), wk = 0.0031056 k( 236) = ( 0.5840136 0.4159864 0.0000000), wk = 0.0031056 k( 237) = ( 0.5784127 0.4215873 0.0000000), wk = 0.0031056 k( 238) = ( 0.5728118 0.4271882 0.0000000), wk = 0.0031056 k( 239) = ( 0.5672109 0.4327891 -0.0000000), wk = 0.0031056 k( 240) = ( 0.5616100 0.4383900 -0.0000000), wk = 0.0031056 k( 241) = ( 0.5560091 0.4439909 0.0000000), wk = 0.0031056 k( 242) = ( 0.5504082 0.4495918 0.0000000), wk = 0.0031056 k( 243) = ( 0.5448073 0.4551927 0.0000000), wk = 0.0031056 k( 244) = ( 0.5392063 0.4607937 0.0000000), wk = 0.0031056 k( 245) = ( 0.5336054 0.4663946 -0.0000000), wk = 0.0031056 k( 246) = ( 0.5280045 0.4719955 -0.0000000), wk = 0.0031056 k( 247) = ( 0.5224036 0.4775964 0.0000000), wk = 0.0031056 k( 248) = ( 0.5168027 0.4831973 0.0000000), wk = 0.0031056 k( 249) = ( 0.5112018 0.4887982 -0.0000000), wk = 0.0031056 k( 250) = ( 0.5056009 0.4943991 0.0000000), wk = 0.0031056 k( 251) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031056 k( 252) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031056 k( 253) = ( 0.5270710 0.5270710 0.0291912), wk = 0.0031056 k( 254) = ( 0.5541421 0.5541421 0.0583825), wk = 0.0031056 k( 255) = ( 0.5812131 0.5812131 0.0875737), wk = 0.0031056 k( 256) = ( 0.6082842 0.6082842 0.1167649), wk = 0.0031056 k( 257) = ( 0.6353553 0.6353553 0.1459562), wk = 0.0031056 k( 258) = ( 0.6624263 0.6624263 0.1751474), wk = 0.0031056 k( 259) = ( 0.6624263 0.6624263 0.1751474), wk = 0.0031056 k( 260) = ( 0.6591778 0.6591778 0.1816444), wk = 0.0031056 k( 261) = ( 0.6559293 0.6559293 0.1881415), wk = 0.0031056 k( 262) = ( 0.6526807 0.6526807 0.1946386), wk = 0.0031056 k( 263) = ( 0.6494322 0.6494322 0.2011356), wk = 0.0031056 k( 264) = ( 0.6461837 0.6461837 0.2076326), wk = 0.0031056 k( 265) = ( 0.6429352 0.6429352 0.2141297), wk = 0.0031056 k( 266) = ( 0.6396866 0.6396866 0.2206268), wk = 0.0031056 k( 267) = ( 0.6364381 0.6364381 0.2271238), wk = 0.0031056 k( 268) = ( 0.6331896 0.6331896 0.2336209), wk = 0.0031056 k( 269) = ( 0.6299410 0.6299410 0.2401179), wk = 0.0031056 k( 270) = ( 0.6266925 0.6266925 0.2466150), wk = 0.0031056 k( 271) = ( 0.6234440 0.6234440 0.2531120), wk = 0.0031056 k( 272) = ( 0.6201955 0.6201955 0.2596091), wk = 0.0031056 k( 273) = ( 0.6169469 0.6169469 0.2661061), wk = 0.0031056 k( 274) = ( 0.6136984 0.6136984 0.2726032), wk = 0.0031056 k( 275) = ( 0.6104499 0.6104499 0.2791002), wk = 0.0031056 k( 276) = ( 0.6072014 0.6072014 0.2855973), wk = 0.0031056 k( 277) = ( 0.6039528 0.6039528 0.2920943), wk = 0.0031056 k( 278) = ( 0.6007043 0.6007043 0.2985914), wk = 0.0031056 k( 279) = ( 0.5974558 0.5974558 0.3050884), wk = 0.0031056 k( 280) = ( 0.5942073 0.5942073 0.3115855), wk = 0.0031056 k( 281) = ( 0.5909587 0.5909587 0.3180825), wk = 0.0031056 k( 282) = ( 0.5877102 0.5877102 0.3245796), wk = 0.0031056 k( 283) = ( 0.5844617 0.5844617 0.3310766), wk = 0.0031056 k( 284) = ( 0.5812131 0.5812131 0.3375737), wk = 0.0031056 k( 285) = ( 0.5779646 0.5779646 0.3440708), wk = 0.0031056 k( 286) = ( 0.5747161 0.5747161 0.3505678), wk = 0.0031056 k( 287) = ( 0.5714676 0.5714676 0.3570648), wk = 0.0031056 k( 288) = ( 0.5682190 0.5682190 0.3635619), wk = 0.0031056 k( 289) = ( 0.5649705 0.5649705 0.3700590), wk = 0.0031056 k( 290) = ( 0.5617220 0.5617220 0.3765560), wk = 0.0031056 k( 291) = ( 0.5584735 0.5584735 0.3830531), wk = 0.0031056 k( 292) = ( 0.5552249 0.5552249 0.3895501), wk = 0.0031056 k( 293) = ( 0.5519764 0.5519764 0.3960472), wk = 0.0031056 k( 294) = ( 0.5487279 0.5487279 0.4025442), wk = 0.0031056 k( 295) = ( 0.5454794 0.5454794 0.4090413), wk = 0.0031056 k( 296) = ( 0.5422308 0.5422308 0.4155383), wk = 0.0031056 k( 297) = ( 0.5389823 0.5389823 0.4220354), wk = 0.0031056 k( 298) = ( 0.5357338 0.5357338 0.4285324), wk = 0.0031056 k( 299) = ( 0.5324853 0.5324853 0.4350295), wk = 0.0031056 k( 300) = ( 0.5292367 0.5292367 0.4415265), wk = 0.0031056 k( 301) = ( 0.5259882 0.5259882 0.4480236), wk = 0.0031056 k( 302) = ( 0.5227397 0.5227397 0.4545206), wk = 0.0031056 k( 303) = ( 0.5194912 0.5194912 0.4610177), wk = 0.0031056 k( 304) = ( 0.5162426 0.5162426 0.4675147), wk = 0.0031056 k( 305) = ( 0.5129941 0.5129941 0.4740118), wk = 0.0031056 k( 306) = ( 0.5097456 0.5097456 0.4805088), wk = 0.0031056 k( 307) = ( 0.5064971 0.5064971 0.4870059), wk = 0.0031056 k( 308) = ( 0.5032485 0.5032485 0.4935030), wk = 0.0031056 k( 309) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031056 k( 310) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0031056 k( 311) = ( 0.5270710 0.0281311 0.0281311), wk = 0.0031056 k( 312) = ( 0.5541421 0.0562623 0.0562623), wk = 0.0031056 k( 313) = ( 0.5812131 0.0843934 0.0843934), wk = 0.0031056 k( 314) = ( 0.6082842 0.1125246 0.1125246), wk = 0.0031056 k( 315) = ( 0.6353553 0.1406557 0.1406557), wk = 0.0031056 k( 316) = ( 0.6624263 0.1687868 0.1687868), wk = 0.0031056 k( 317) = ( 0.6894974 0.1969180 0.1969180), wk = 0.0031056 k( 318) = ( 0.7165684 0.2250491 0.2250491), wk = 0.0031056 k( 319) = ( 0.7436395 0.2531803 0.2531803), wk = 0.0031056 k( 320) = ( 0.7707105 0.2813114 0.2813114), wk = 0.0031056 k( 321) = ( 0.7977816 0.3094425 0.3094426), wk = 0.0031056 k( 322) = ( 0.8248526 0.3375737 0.3375737), wk = 0.0031056 Dense grid: 68043 G-vectors FFT dimensions: ( 108, 108, 108) Smooth grid: 33475 G-vectors FFT dimensions: ( 81, 81, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 236, 40) NL pseudopotentials 0.23 Mb ( 118, 128) Each V/rho on FFT grid 0.53 Mb ( 34992) Each G-vector array 0.01 Mb ( 1889) G-vector shells 0.01 Mb ( 1578) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.58 Mb ( 236, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.16 Mb ( 128, 2, 40) The potential is recalculated from file : ./ZrNCl.save/charge-density.dat Starting wfc are 68 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 4.6 secs Computing kpt #: 2 total cpu time spent up to now is 6.4 secs Computing kpt #: 3 total cpu time spent up to now is 8.2 secs Computing kpt #: 4 total cpu time spent up to now is 10.0 secs Computing kpt #: 5 total cpu time spent up to now is 11.8 secs Computing kpt #: 6 total cpu time spent up to now is 13.4 secs Computing kpt #: 7 total cpu time spent up to now is 15.0 secs Computing kpt #: 8 total cpu time spent up to now is 16.6 secs Computing kpt #: 9 total cpu time spent up to now is 18.2 secs Computing kpt #: 10 total cpu time spent up to now is 19.8 secs Computing kpt #: 11 total cpu time spent up to now is 21.3 secs Computing kpt #: 12 total cpu time spent up to now is 22.8 secs Computing kpt #: 13 total cpu time spent up to now is 24.2 secs Computing kpt #: 14 total cpu time spent up to now is 25.7 secs Computing kpt #: 15 total cpu time spent up to now is 27.1 secs Computing kpt #: 16 total cpu time spent up to now is 28.5 secs Computing kpt #: 17 total cpu time spent up to now is 29.9 secs Computing kpt #: 18 total cpu time spent up to now is 31.2 secs Computing kpt #: 19 total cpu time spent up to now is 32.5 secs Computing kpt #: 20 total cpu time spent up to now is 33.9 secs Computing kpt #: 21 total cpu time spent up to now is 35.0 secs Computing kpt #: 22 total cpu time spent up to now is 36.3 secs Computing kpt #: 23 total cpu time spent up to now is 37.4 secs Computing kpt #: 24 total cpu time spent up to now is 38.7 secs Computing kpt #: 25 total cpu time spent up to now is 39.9 secs Computing kpt #: 26 total cpu time spent up to now is 41.0 secs Computing kpt #: 27 total cpu time spent up to now is 42.1 secs Computing kpt #: 28 total cpu time spent up to now is 43.4 secs Computing kpt #: 29 total cpu time spent up to now is 44.8 secs Computing kpt #: 30 total cpu time spent up to now is 46.1 secs Computing kpt #: 31 total cpu time spent up to now is 47.5 secs Computing kpt #: 32 total cpu time spent up to now is 48.9 secs Computing kpt #: 33 total cpu time spent up to now is 50.4 secs Computing kpt #: 34 total cpu time spent up to now is 51.9 secs Computing kpt #: 35 total cpu time spent up to now is 53.7 secs Computing kpt #: 36 total cpu time spent up to now is 55.3 secs Computing kpt #: 37 total cpu time spent up to now is 57.0 secs Computing kpt #: 38 total cpu time spent up to now is 58.6 secs Computing kpt #: 39 total cpu time spent up to now is 60.2 secs Computing kpt #: 40 total cpu time spent up to now is 61.8 secs Computing kpt #: 41 total cpu time spent up to now is 63.4 secs Computing kpt #: 42 total cpu time spent up to now is 64.8 secs Computing kpt #: 43 total cpu time spent up to now is 66.4 secs Computing kpt #: 44 total cpu time spent up to now is 67.8 secs Computing kpt #: 45 total cpu time spent up to now is 69.3 secs Computing kpt #: 46 total cpu time spent up to now is 70.8 secs Computing kpt #: 47 total cpu time spent up to now is 72.2 secs Computing kpt #: 48 total cpu time spent up to now is 73.7 secs Computing kpt #: 49 total cpu time spent up to now is 75.2 secs Computing kpt #: 50 total cpu time spent up to now is 76.6 secs Computing kpt #: 51 total cpu time spent up to now is 78.1 secs Computing kpt #: 52 total cpu time spent up to now is 79.5 secs Computing kpt #: 53 total cpu time spent up to now is 81.0 secs Computing kpt #: 54 total cpu time spent up to now is 82.4 secs Computing kpt #: 55 total cpu time spent up to now is 83.9 secs Computing kpt #: 56 total cpu time spent up to now is 85.3 secs Computing kpt #: 57 total cpu time spent up to now is 86.8 secs Computing kpt #: 58 total cpu time spent up to now is 88.2 secs Computing kpt #: 59 total cpu time spent up to now is 89.6 secs Computing kpt #: 60 total cpu time spent up to now is 91.1 secs Computing kpt #: 61 total cpu time spent up to now is 92.5 secs Computing kpt #: 62 total cpu time spent up to now is 94.0 secs Computing kpt #: 63 total cpu time spent up to now is 95.4 secs Computing kpt #: 64 total cpu time spent up to now is 96.9 secs Computing kpt #: 65 total cpu time spent up to now is 98.5 secs Computing kpt #: 66 total cpu time spent up to now is 100.5 secs Computing kpt #: 67 total cpu time spent up to now is 102.0 secs Computing kpt #: 68 total cpu time spent up to now is 103.8 secs Computing kpt #: 69 total cpu time spent up to now is 105.5 secs Computing kpt #: 70 total cpu time spent up to now is 107.2 secs Computing kpt #: 71 total cpu time spent up to now is 109.0 secs Computing kpt #: 72 total cpu time spent up to now is 110.7 secs Computing kpt #: 73 total cpu time spent up to now is 112.5 secs Computing kpt #: 74 total cpu time spent up to now is 114.3 secs Computing kpt #: 75 total cpu time spent up to now is 116.1 secs Computing kpt #: 76 total cpu time spent up to now is 117.9 secs Computing kpt #: 77 total cpu time spent up to now is 119.7 secs Computing kpt #: 78 total cpu time spent up to now is 121.5 secs Computing kpt #: 79 total cpu time spent up to now is 123.3 secs Computing kpt #: 80 total cpu time spent up to now is 125.1 secs Computing kpt #: 81 total cpu time spent up to now is 126.8 secs Computing kpt #: 82 total cpu time spent up to now is 128.5 secs Computing kpt #: 83 total cpu time spent up to now is 130.2 secs Computing kpt #: 84 total cpu time spent up to now is 131.8 secs Computing kpt #: 85 total cpu time spent up to now is 133.5 secs Computing kpt #: 86 total cpu time spent up to now is 135.2 secs Computing kpt #: 87 total cpu time spent up to now is 136.9 secs Computing kpt #: 88 total cpu time spent up to now is 138.4 secs Computing kpt #: 89 total cpu time spent up to now is 140.1 secs Computing kpt #: 90 total cpu time spent up to now is 141.6 secs Computing kpt #: 91 total cpu time spent up to now is 143.1 secs Computing kpt #: 92 total cpu time spent up to now is 144.6 secs Computing kpt #: 93 total cpu time spent up to now is 146.0 secs Computing kpt #: 94 total cpu time spent up to now is 147.4 secs Computing kpt #: 95 total cpu time spent up to now is 148.9 secs Computing kpt #: 96 total cpu time spent up to now is 150.4 secs Computing kpt #: 97 total cpu time spent up to now is 151.9 secs Computing kpt #: 98 total cpu time spent up to now is 153.4 secs Computing kpt #: 99 total cpu time spent up to now is 155.0 secs Computing kpt #: 100 total cpu time spent up to now is 156.6 secs Computing kpt #: 101 total cpu time spent up to now is 158.3 secs Computing kpt #: 102 total cpu time spent up to now is 160.1 secs Computing kpt #: 103 total cpu time spent up to now is 161.8 secs Computing kpt #: 104 total cpu time spent up to now is 163.6 secs Computing kpt #: 105 total cpu time spent up to now is 165.3 secs Computing kpt #: 106 total cpu time spent up to now is 167.0 secs Computing kpt #: 107 total cpu time spent up to now is 168.7 secs Computing kpt #: 108 total cpu time spent up to now is 170.2 secs Computing kpt #: 109 total cpu time spent up to now is 171.7 secs Computing kpt #: 110 total cpu time spent up to now is 173.1 secs Computing kpt #: 111 total cpu time spent up to now is 174.5 secs Computing kpt #: 112 total cpu time spent up to now is 175.9 secs Computing kpt #: 113 total cpu time spent up to now is 177.2 secs Computing kpt #: 114 total cpu time spent up to now is 178.3 secs Computing kpt #: 115 total cpu time spent up to now is 179.4 secs Computing kpt #: 116 total cpu time spent up to now is 180.5 secs Computing kpt #: 117 total cpu time spent up to now is 181.6 secs Computing kpt #: 118 total cpu time spent up to now is 182.7 secs Computing kpt #: 119 total cpu time spent up to now is 184.0 secs Computing kpt #: 120 total cpu time spent up to now is 185.4 secs Computing kpt #: 121 total cpu time spent up to now is 186.7 secs Computing kpt #: 122 total cpu time spent up to now is 188.0 secs Computing kpt #: 123 total cpu time spent up to now is 189.4 secs Computing kpt #: 124 total cpu time spent up to now is 190.7 secs Computing kpt #: 125 total cpu time spent up to now is 192.1 secs Computing kpt #: 126 total cpu time spent up to now is 193.5 secs Computing kpt #: 127 total cpu time spent up to now is 194.8 secs Computing kpt #: 128 total cpu time spent up to now is 196.2 secs Computing kpt #: 129 total cpu time spent up to now is 197.7 secs Computing kpt #: 130 total cpu time spent up to now is 199.1 secs Computing kpt #: 131 total cpu time spent up to now is 200.6 secs Computing kpt #: 132 total cpu time spent up to now is 202.1 secs Computing kpt #: 133 total cpu time spent up to now is 203.6 secs Computing kpt #: 134 total cpu time spent up to now is 205.1 secs Computing kpt #: 135 total cpu time spent up to now is 206.7 secs Computing kpt #: 136 total cpu time spent up to now is 208.3 secs Computing kpt #: 137 total cpu time spent up to now is 209.9 secs Computing kpt #: 138 total cpu time spent up to now is 211.7 secs Computing kpt #: 139 total cpu time spent up to now is 213.5 secs Computing kpt #: 140 total cpu time spent up to now is 215.3 secs Computing kpt #: 141 total cpu time spent up to now is 216.9 secs Computing kpt #: 142 total cpu time spent up to now is 218.3 secs Computing kpt #: 143 total cpu time spent up to now is 219.8 secs Computing kpt #: 144 total cpu time spent up to now is 221.3 secs Computing kpt #: 145 total cpu time spent up to now is 222.8 secs Computing kpt #: 146 total cpu time spent up to now is 224.3 secs Computing kpt #: 147 total cpu time spent up to now is 226.0 secs Computing kpt #: 148 total cpu time spent up to now is 227.4 secs Computing kpt #: 149 total cpu time spent up to now is 229.1 secs Computing kpt #: 150 total cpu time spent up to now is 230.6 secs Computing kpt #: 151 total cpu time spent up to now is 232.2 secs Computing kpt #: 152 total cpu time spent up to now is 233.8 secs Computing kpt #: 153 total cpu time spent up to now is 235.3 secs Computing kpt #: 154 total cpu time spent up to now is 236.9 secs Computing kpt #: 155 total cpu time spent up to now is 238.4 secs Computing kpt #: 156 total cpu time spent up to now is 240.0 secs Computing kpt #: 157 total cpu time spent up to now is 241.6 secs Computing kpt #: 158 total cpu time spent up to now is 243.2 secs Computing kpt #: 159 total cpu time spent up to now is 244.8 secs Computing kpt #: 160 total cpu time spent up to now is 246.5 secs Computing kpt #: 161 total cpu time spent up to now is 248.1 secs Computing kpt #: 162 total cpu time spent up to now is 249.7 secs Computing kpt #: 163 total cpu time spent up to now is 251.5 secs Computing kpt #: 164 total cpu time spent up to now is 253.1 secs Computing kpt #: 165 total cpu time spent up to now is 254.9 secs Computing kpt #: 166 total cpu time spent up to now is 256.8 secs Computing kpt #: 167 total cpu time spent up to now is 258.6 secs Computing kpt #: 168 total cpu time spent up to now is 260.2 secs Computing kpt #: 169 total cpu time spent up to now is 261.8 secs Computing kpt #: 170 total cpu time spent up to now is 263.4 secs Computing kpt #: 171 total cpu time spent up to now is 265.0 secs Computing kpt #: 172 total cpu time spent up to now is 266.5 secs Computing kpt #: 173 total cpu time spent up to now is 268.0 secs Computing kpt #: 174 total cpu time spent up to now is 269.5 secs Computing kpt #: 175 total cpu time spent up to now is 271.0 secs Computing kpt #: 176 total cpu time spent up to now is 272.4 secs Computing kpt #: 177 total cpu time spent up to now is 273.8 secs Computing kpt #: 178 total cpu time spent up to now is 275.2 secs Computing kpt #: 179 total cpu time spent up to now is 276.5 secs Computing kpt #: 180 total cpu time spent up to now is 277.9 secs Computing kpt #: 181 total cpu time spent up to now is 279.3 secs Computing kpt #: 182 total cpu time spent up to now is 280.6 secs Computing kpt #: 183 total cpu time spent up to now is 282.0 secs Computing kpt #: 184 total cpu time spent up to now is 283.3 secs Computing kpt #: 185 total cpu time spent up to now is 284.6 secs Computing kpt #: 186 total cpu time spent up to now is 285.7 secs Computing kpt #: 187 total cpu time spent up to now is 286.9 secs Computing kpt #: 188 total cpu time spent up to now is 288.0 secs Computing kpt #: 189 total cpu time spent up to now is 289.4 secs Computing kpt #: 190 total cpu time spent up to now is 290.8 secs Computing kpt #: 191 total cpu time spent up to now is 292.2 secs Computing kpt #: 192 total cpu time spent up to now is 293.6 secs Computing kpt #: 193 total cpu time spent up to now is 295.1 secs Computing kpt #: 194 total cpu time spent up to now is 296.6 secs Computing kpt #: 195 total cpu time spent up to now is 298.3 secs Computing kpt #: 196 total cpu time spent up to now is 299.9 secs Computing kpt #: 197 total cpu time spent up to now is 301.5 secs Computing kpt #: 198 total cpu time spent up to now is 303.1 secs Computing kpt #: 199 total cpu time spent up to now is 304.7 secs Computing kpt #: 200 total cpu time spent up to now is 306.1 secs Computing kpt #: 201 total cpu time spent up to now is 307.5 secs Computing kpt #: 202 total cpu time spent up to now is 308.9 secs Computing kpt #: 203 total cpu time spent up to now is 310.3 secs Computing kpt #: 204 total cpu time spent up to now is 311.7 secs Computing kpt #: 205 total cpu time spent up to now is 313.1 secs Computing kpt #: 206 total cpu time spent up to now is 314.6 secs Computing kpt #: 207 total cpu time spent up to now is 315.9 secs Computing kpt #: 208 total cpu time spent up to now is 317.4 secs Computing kpt #: 209 total cpu time spent up to now is 318.9 secs Computing kpt #: 210 total cpu time spent up to now is 320.6 secs Computing kpt #: 211 total cpu time spent up to now is 322.4 secs Computing kpt #: 212 total cpu time spent up to now is 324.2 secs Computing kpt #: 213 total cpu time spent up to now is 326.3 secs Computing kpt #: 214 total cpu time spent up to now is 328.7 secs Computing kpt #: 215 total cpu time spent up to now is 331.5 secs Computing kpt #: 216 total cpu time spent up to now is 334.4 secs Computing kpt #: 217 total cpu time spent up to now is 337.1 secs Computing kpt #: 218 total cpu time spent up to now is 338.9 secs Computing kpt #: 219 total cpu time spent up to now is 340.8 secs Computing kpt #: 220 total cpu time spent up to now is 342.5 secs Computing kpt #: 221 total cpu time spent up to now is 344.1 secs Computing kpt #: 222 total cpu time spent up to now is 345.6 secs Computing kpt #: 223 total cpu time spent up to now is 347.3 secs Computing kpt #: 224 total cpu time spent up to now is 348.9 secs Computing kpt #: 225 total cpu time spent up to now is 350.4 secs Computing kpt #: 226 total cpu time spent up to now is 351.9 secs Computing kpt #: 227 total cpu time spent up to now is 353.4 secs Computing kpt #: 228 total cpu time spent up to now is 354.9 secs Computing kpt #: 229 total cpu time spent up to now is 356.4 secs Computing kpt #: 230 total cpu time spent up to now is 357.8 secs Computing kpt #: 231 total cpu time spent up to now is 359.2 secs Computing kpt #: 232 total cpu time spent up to now is 360.6 secs Computing kpt #: 233 total cpu time spent up to now is 361.9 secs Computing kpt #: 234 total cpu time spent up to now is 363.3 secs Computing kpt #: 235 total cpu time spent up to now is 364.6 secs Computing kpt #: 236 total cpu time spent up to now is 366.0 secs Computing kpt #: 237 total cpu time spent up to now is 367.3 secs Computing kpt #: 238 total cpu time spent up to now is 368.7 secs Computing kpt #: 239 total cpu time spent up to now is 370.1 secs Computing kpt #: 240 total cpu time spent up to now is 371.5 secs Computing kpt #: 241 total cpu time spent up to now is 372.9 secs Computing kpt #: 242 total cpu time spent up to now is 374.3 secs Computing kpt #: 243 total cpu time spent up to now is 375.7 secs Computing kpt #: 244 total cpu time spent up to now is 377.2 secs Computing kpt #: 245 total cpu time spent up to now is 378.6 secs Computing kpt #: 246 total cpu time spent up to now is 380.1 secs Computing kpt #: 247 total cpu time spent up to now is 381.5 secs Computing kpt #: 248 total cpu time spent up to now is 383.0 secs Computing kpt #: 249 total cpu time spent up to now is 384.4 secs Computing kpt #: 250 total cpu time spent up to now is 385.9 secs Computing kpt #: 251 total cpu time spent up to now is 387.3 secs Computing kpt #: 252 total cpu time spent up to now is 388.8 secs Computing kpt #: 253 total cpu time spent up to now is 390.2 secs Computing kpt #: 254 total cpu time spent up to now is 391.7 secs Computing kpt #: 255 total cpu time spent up to now is 393.1 secs Computing kpt #: 256 total cpu time spent up to now is 394.6 secs Computing kpt #: 257 total cpu time spent up to now is 396.0 secs Computing kpt #: 258 total cpu time spent up to now is 397.5 secs Computing kpt #: 259 total cpu time spent up to now is 399.1 secs Computing kpt #: 260 total cpu time spent up to now is 400.9 secs Computing kpt #: 261 total cpu time spent up to now is 402.4 secs Computing kpt #: 262 total cpu time spent up to now is 403.8 secs Computing kpt #: 263 total cpu time spent up to now is 405.3 secs Computing kpt #: 264 total cpu time spent up to now is 406.7 secs Computing kpt #: 265 total cpu time spent up to now is 408.2 secs Computing kpt #: 266 total cpu time spent up to now is 409.6 secs Computing kpt #: 267 total cpu time spent up to now is 411.1 secs Computing kpt #: 268 total cpu time spent up to now is 412.5 secs Computing kpt #: 269 total cpu time spent up to now is 414.0 secs Computing kpt #: 270 total cpu time spent up to now is 415.5 secs Computing kpt #: 271 total cpu time spent up to now is 417.3 secs Computing kpt #: 272 total cpu time spent up to now is 418.9 secs Computing kpt #: 273 total cpu time spent up to now is 420.4 secs Computing kpt #: 274 total cpu time spent up to now is 421.8 secs Computing kpt #: 275 total cpu time spent up to now is 423.3 secs Computing kpt #: 276 total cpu time spent up to now is 424.7 secs Computing kpt #: 277 total cpu time spent up to now is 426.1 secs Computing kpt #: 278 total cpu time spent up to now is 427.4 secs Computing kpt #: 279 total cpu time spent up to now is 428.8 secs Computing kpt #: 280 total cpu time spent up to now is 430.1 secs Computing kpt #: 281 total cpu time spent up to now is 431.5 secs Computing kpt #: 282 total cpu time spent up to now is 432.6 secs Computing kpt #: 283 total cpu time spent up to now is 433.7 secs Computing kpt #: 284 total cpu time spent up to now is 434.9 secs Computing kpt #: 285 total cpu time spent up to now is 436.0 secs Computing kpt #: 286 total cpu time spent up to now is 437.2 secs Computing kpt #: 287 total cpu time spent up to now is 438.3 secs Computing kpt #: 288 total cpu time spent up to now is 439.4 secs Computing kpt #: 289 total cpu time spent up to now is 440.8 secs Computing kpt #: 290 total cpu time spent up to now is 442.1 secs Computing kpt #: 291 total cpu time spent up to now is 443.4 secs Computing kpt #: 292 total cpu time spent up to now is 444.8 secs Computing kpt #: 293 total cpu time spent up to now is 446.2 secs Computing kpt #: 294 total cpu time spent up to now is 447.5 secs Computing kpt #: 295 total cpu time spent up to now is 448.9 secs Computing kpt #: 296 total cpu time spent up to now is 450.3 secs Computing kpt #: 297 total cpu time spent up to now is 451.8 secs Computing kpt #: 298 total cpu time spent up to now is 453.4 secs Computing kpt #: 299 total cpu time spent up to now is 454.9 secs Computing kpt #: 300 total cpu time spent up to now is 456.4 secs Computing kpt #: 301 total cpu time spent up to now is 457.9 secs Computing kpt #: 302 total cpu time spent up to now is 459.5 secs Computing kpt #: 303 total cpu time spent up to now is 461.1 secs Computing kpt #: 304 total cpu time spent up to now is 462.7 secs Computing kpt #: 305 total cpu time spent up to now is 464.4 secs Computing kpt #: 306 total cpu time spent up to now is 466.2 secs Computing kpt #: 307 total cpu time spent up to now is 468.0 secs Computing kpt #: 308 total cpu time spent up to now is 469.9 secs Computing kpt #: 309 total cpu time spent up to now is 471.4 secs Computing kpt #: 310 total cpu time spent up to now is 472.8 secs Computing kpt #: 311 total cpu time spent up to now is 474.3 secs Computing kpt #: 312 total cpu time spent up to now is 475.7 secs Computing kpt #: 313 total cpu time spent up to now is 477.2 secs Computing kpt #: 314 total cpu time spent up to now is 478.6 secs Computing kpt #: 315 total cpu time spent up to now is 480.1 secs Computing kpt #: 316 total cpu time spent up to now is 481.6 secs Computing kpt #: 317 total cpu time spent up to now is 483.1 secs Computing kpt #: 318 total cpu time spent up to now is 484.5 secs Computing kpt #: 319 total cpu time spent up to now is 486.0 secs Computing kpt #: 320 total cpu time spent up to now is 487.4 secs Computing kpt #: 321 total cpu time spent up to now is 488.8 secs Computing kpt #: 322 total cpu time spent up to now is 490.3 secs ethr = 3.13E-08, avg # of iterations = 33.6 total cpu time spent up to now is 490.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4233 PWs) bands (ev): -9.2147 -9.2147 -8.8878 -8.8878 -7.5598 -7.5598 -7.0473 -7.0473 1.6409 1.6409 1.6511 1.6511 1.7775 1.7775 1.9425 1.9425 1.9533 1.9533 3.1036 3.1036 3.2991 3.2991 4.4959 4.4959 4.5182 4.5182 4.5831 4.5831 4.6112 4.6112 5.9320 5.9320 8.3525 8.3525 8.3978 8.3978 9.1265 9.1265 9.4625 9.4625 k = 0.0098-0.0243-0.0144 ( 4230 PWs) bands (ev): -9.2139 -9.2139 -8.8873 -8.8873 -7.5595 -7.5595 -7.0472 -7.0472 1.6408 1.6408 1.6513 1.6513 1.7739 1.7739 1.9443 1.9443 1.9549 1.9549 3.1039 3.1039 3.3015 3.3015 4.4930 4.4930 4.5156 4.5156 4.5822 4.5822 4.6103 4.6103 5.9301 5.9301 8.3544 8.3544 8.3997 8.3997 9.1236 9.1236 9.4665 9.4665 k = 0.0196-0.0486-0.0288 ( 4230 PWs) bands (ev): -9.2117 -9.2117 -8.8856 -8.8856 -7.5586 -7.5586 -7.0468 -7.0468 1.6394 1.6394 1.6529 1.6529 1.7638 1.7638 1.9494 1.9494 1.9597 1.9597 3.1049 3.1049 3.3088 3.3088 4.4839 4.4839 4.5082 4.5082 4.5794 4.5794 4.6078 4.6078 5.9242 5.9242 8.3595 8.3595 8.4057 8.4057 9.1157 9.1157 9.4767 9.4767 k = 0.0294-0.0729-0.0431 ( 4232 PWs) bands (ev): -9.2080 -9.2080 -8.8829 -8.8829 -7.5571 -7.5571 -7.0460 -7.0460 1.6353 1.6353 1.6574 1.6574 1.7483 1.7483 1.9573 1.9573 1.9671 1.9671 3.1064 3.1064 3.3205 3.3205 4.4680 4.4680 4.4972 4.4972 4.5747 4.5747 4.6034 4.6034 5.9147 5.9147 8.3665 8.3665 8.4169 8.4169 9.1048 9.1048 9.4887 9.4887 k = 0.0392-0.0972-0.0575 ( 4225 PWs) bands (ev): -9.2028 -9.2028 -8.8791 -8.8791 -7.5550 -7.5550 -7.0450 -7.0450 1.6286 1.6286 1.6646 1.6646 1.7289 1.7289 1.9670 1.9670 1.9767 1.9767 3.1084 3.1084 3.3363 3.3363 4.4450 4.4450 4.4837 4.4837 4.5673 4.5673 4.5978 4.5978 5.9016 5.9016 8.3738 8.3738 8.4341 8.4341 9.0930 9.0930 9.4996 9.4996 k = 0.0490-0.1215-0.0719 ( 4229 PWs) bands (ev): -9.1962 -9.1962 -8.8742 -8.8742 -7.5523 -7.5523 -7.0438 -7.0438 1.6200 1.6200 1.6740 1.6740 1.7069 1.7069 1.9771 1.9771 1.9893 1.9893 3.1107 3.1107 3.3557 3.3557 4.4155 4.4155 4.4683 4.4683 4.5559 4.5559 4.5919 4.5919 5.8852 5.8852 8.3811 8.3811 8.4573 8.4573 9.0823 9.0823 9.5096 9.5096 k = 0.0588-0.1458-0.0863 ( 4220 PWs) bands (ev): -9.1882 -9.1882 -8.8683 -8.8683 -7.5491 -7.5491 -7.0422 -7.0422 1.6097 1.6097 1.6775 1.6775 1.6909 1.6909 1.9863 1.9863 2.0056 2.0056 3.1128 3.1128 3.3781 3.3781 4.3804 4.3804 4.4512 4.4512 4.5401 4.5401 4.5861 4.5861 5.8658 5.8658 8.3882 8.3882 8.4854 8.4854 9.0742 9.0742 9.5194 9.5194 k = 0.0686-0.1701-0.1007 ( 4216 PWs) bands (ev): -9.1788 -9.1788 -8.8614 -8.8614 -7.5453 -7.5453 -7.0404 -7.0404 1.5981 1.5981 1.6544 1.6544 1.7026 1.7026 1.9944 1.9944 2.0254 2.0254 3.1144 3.1144 3.4031 3.4031 4.3405 4.3405 4.4323 4.4323 4.5203 4.5203 4.5800 4.5800 5.8437 5.8437 8.3956 8.3956 8.5172 8.5172 9.0700 9.0700 9.5295 9.5295 k = 0.0784-0.1944-0.1151 ( 4205 PWs) bands (ev): -9.1680 -9.1680 -8.8535 -8.8535 -7.5409 -7.5409 -7.0383 -7.0383 1.5853 1.5853 1.6280 1.6280 1.7190 1.7190 2.0016 2.0016 2.0484 2.0484 3.1147 3.1147 3.4300 3.4300 4.2967 4.2967 4.4118 4.4118 4.4975 4.4975 4.5734 4.5734 5.8192 5.8192 8.4033 8.4033 8.5514 8.5514 9.0706 9.0706 9.5403 9.5403 k = 0.0882-0.2187-0.1294 ( 4195 PWs) bands (ev): -9.1559 -9.1559 -8.8447 -8.8447 -7.5359 -7.5359 -7.0360 -7.0360 1.5713 1.5713 1.6014 1.6014 1.7378 1.7378 2.0079 2.0079 2.0744 2.0744 3.1132 3.1132 3.4585 3.4585 4.2497 4.2497 4.3900 4.3900 4.4725 4.4725 4.5660 4.5660 5.7925 5.7925 8.4114 8.4114 8.5869 8.5869 9.0768 9.0768 9.5520 9.5520 k = 0.0980-0.2430-0.1438 ( 4194 PWs) bands (ev): -9.1426 -9.1426 -8.8349 -8.8349 -7.5305 -7.5305 -7.0334 -7.0334 1.5553 1.5553 1.5761 1.5761 1.7587 1.7587 2.0133 2.0133 2.1033 2.1033 3.1089 3.1089 3.4879 3.4879 4.1998 4.1998 4.3672 4.3672 4.4463 4.4463 4.5577 4.5577 5.7639 5.7639 8.4199 8.4199 8.6226 8.6226 9.0893 9.0893 9.5645 9.5645 k = 0.1078-0.2673-0.1582 ( 4194 PWs) bands (ev): -9.1280 -9.1280 -8.8243 -8.8243 -7.5245 -7.5245 -7.0306 -7.0306 1.5353 1.5353 1.5549 1.5549 1.7818 1.7818 2.0179 2.0179 2.1351 2.1351 3.1011 3.1011 3.5180 3.5180 4.1476 4.1476 4.3436 4.3436 4.4196 4.4196 4.5485 4.5485 5.7335 5.7335 8.4288 8.4288 8.6577 8.6577 9.1084 9.1084 9.5778 9.5778 k = 0.1176-0.2916-0.1726 ( 4193 PWs) bands (ev): -9.1123 -9.1123 -8.8128 -8.8128 -7.5180 -7.5180 -7.0275 -7.0275 1.5111 1.5111 1.5384 1.5384 1.8069 1.8069 2.0217 2.0217 2.1696 2.1696 3.0890 3.0890 3.5483 3.5483 4.0933 4.0933 4.3199 4.3199 4.3935 4.3935 4.5384 4.5384 5.7017 5.7017 8.4381 8.4381 8.6916 8.6916 9.1343 9.1343 9.5920 9.5920 k = 0.1275-0.3159-0.1870 ( 4188 PWs) bands (ev): -9.0955 -9.0955 -8.8005 -8.8005 -7.5110 -7.5110 -7.0243 -7.0243 1.4856 1.4856 1.5243 1.5243 1.8339 1.8339 2.0249 2.0249 2.2067 2.2067 3.0719 3.0719 3.5785 3.5785 4.0372 4.0372 4.2962 4.2962 4.3688 4.3688 4.5275 4.5275 5.6685 5.6685 8.4476 8.4476 8.7243 8.7243 9.1666 9.1666 9.6070 9.6070 k = 0.1373-0.3402-0.2014 ( 4184 PWs) bands (ev): -9.0777 -9.0777 -8.7875 -8.7875 -7.5035 -7.5035 -7.0208 -7.0208 1.4603 1.4603 1.5115 1.5115 1.8629 1.8629 2.0275 2.0275 2.2464 2.2464 3.0494 3.0494 3.6082 3.6082 3.9794 3.9794 4.2725 4.2725 4.3468 4.3468 4.5158 4.5158 5.6340 5.6340 8.4573 8.4573 8.7559 8.7559 9.2048 9.2048 9.6226 9.6226 k = 0.1471-0.3645-0.2157 ( 4185 PWs) bands (ev): -9.0589 -9.0589 -8.7739 -8.7739 -7.4955 -7.4955 -7.0172 -7.0172 1.4357 1.4357 1.4998 1.4998 1.8935 1.8935 2.0296 2.0296 2.2885 2.2885 3.0212 3.0212 3.6373 3.6373 3.9201 3.9201 4.2485 4.2485 4.3287 4.3287 4.5036 4.5036 5.5986 5.5986 8.4672 8.4672 8.7869 8.7869 9.2479 9.2479 9.6389 9.6389 k = 0.1569-0.3888-0.2301 ( 4187 PWs) bands (ev): -9.0392 -9.0392 -8.7596 -8.7596 -7.4872 -7.4872 -7.0133 -7.0133 1.4121 1.4121 1.4894 1.4894 1.9257 1.9257 2.0313 2.0313 2.3330 2.3330 2.9874 2.9874 3.6653 3.6653 3.8595 3.8595 4.2236 4.2236 4.3156 4.3156 4.4908 4.4908 5.5623 5.5623 8.4772 8.4772 8.8177 8.8177 9.2951 9.2951 9.6557 9.6557 k = 0.1667-0.4131-0.2445 ( 4183 PWs) bands (ev): -9.0187 -9.0187 -8.7447 -8.7447 -7.4783 -7.4783 -7.0094 -7.0094 1.3895 1.3895 1.4802 1.4802 1.9591 1.9591 2.0330 2.0330 2.3797 2.3797 2.9484 2.9484 3.6919 3.6919 3.7981 3.7981 4.1974 4.1974 4.3079 4.3079 4.4777 4.4777 5.5253 5.5253 8.4871 8.4871 8.8488 8.8488 9.3454 9.3454 9.6729 9.6729 k = 0.1765-0.4374-0.2589 ( 4181 PWs) bands (ev): -8.9975 -8.9975 -8.7294 -8.7294 -7.4691 -7.4691 -7.0052 -7.0052 1.3681 1.3681 1.4726 1.4726 1.9922 1.9922 2.0360 2.0360 2.4286 2.4286 2.9046 2.9046 3.7125 3.7125 3.7406 3.7406 4.1701 4.1701 4.3055 4.3055 4.4643 4.4643 5.4878 5.4878 8.4971 8.4971 8.8808 8.8808 9.3980 9.3980 9.6905 9.6905 k = 0.1863-0.4617-0.2733 ( 4174 PWs) bands (ev): -8.9756 -8.9756 -8.7136 -8.7136 -7.4595 -7.4595 -7.0010 -7.0010 1.3479 1.3479 1.4665 1.4665 2.0166 2.0166 2.0486 2.0486 2.4793 2.4793 2.8568 2.8568 3.6685 3.6685 3.7456 3.7456 4.1418 4.1418 4.3078 4.3078 4.4509 4.4509 5.4501 5.4501 8.5070 8.5070 8.9138 8.9138 9.4520 9.4520 9.7084 9.7084 k = 0.1961-0.4860-0.2876 ( 4175 PWs) bands (ev): -8.9532 -8.9532 -8.6974 -8.6974 -7.4495 -7.4495 -6.9966 -6.9966 1.3287 1.3287 1.4623 1.4623 2.0233 2.0233 2.0799 2.0799 2.5319 2.5319 2.8058 2.8058 3.6059 3.6059 3.7674 3.7674 4.1129 4.1129 4.3139 4.3139 4.4376 4.4376 5.4125 5.4125 8.5168 8.5168 8.9480 8.9480 9.5068 9.5068 9.7265 9.7265 k = 0.2059-0.5103-0.3020 ( 4179 PWs) bands (ev): -8.9303 -8.9303 -8.6810 -8.6810 -7.4392 -7.4392 -6.9922 -6.9922 1.3106 1.3106 1.4598 1.4598 2.0237 2.0237 2.1182 2.1182 2.5861 2.5861 2.7524 2.7524 3.5429 3.5429 3.7881 3.7881 4.0836 4.0836 4.3228 4.3228 4.4247 4.4247 5.3751 5.3751 8.5265 8.5265 8.9836 8.9836 9.5620 9.5620 9.7447 9.7447 k = 0.2157-0.5346-0.3164 ( 4183 PWs) bands (ev): -8.9070 -8.9070 -8.6643 -8.6643 -7.4285 -7.4285 -6.9877 -6.9877 1.2932 1.2932 1.4594 1.4594 2.0224 2.0224 2.1588 2.1588 2.6415 2.6415 2.6977 2.6977 3.4805 3.4805 3.8070 3.8070 4.0541 4.0541 4.3336 4.3336 4.4127 4.4127 5.3386 5.3386 8.5361 8.5361 9.0203 9.0203 9.6168 9.6168 9.7630 9.7630 k = 0.2255-0.5589-0.3308 ( 4185 PWs) bands (ev): -8.8834 -8.8834 -8.6475 -8.6475 -7.4175 -7.4175 -6.9831 -6.9831 1.2765 1.2765 1.4611 1.4611 2.0202 2.0202 2.2009 2.2009 2.6410 2.6410 2.6993 2.6993 3.4194 3.4194 3.8235 3.8235 4.0245 4.0245 4.3448 4.3448 4.4023 4.4023 5.3031 5.3031 8.5454 8.5454 9.0581 9.0581 9.6709 9.6709 9.7812 9.7812 k = 0.2353-0.5832-0.3452 ( 4189 PWs) bands (ev): -8.8597 -8.8597 -8.6307 -8.6307 -7.4062 -7.4062 -6.9785 -6.9785 1.2603 1.2603 1.4649 1.4649 2.0174 2.0174 2.2440 2.2440 2.5854 2.5854 2.7570 2.7570 3.3600 3.3600 3.8374 3.8374 3.9950 3.9950 4.3540 4.3540 4.3955 4.3955 5.2691 5.2691 8.5546 8.5546 9.0967 9.0967 9.7236 9.7236 9.7995 9.7995 k = 0.2451-0.6075-0.3596 ( 4189 PWs) bands (ev): -8.8358 -8.8358 -8.6138 -8.6138 -7.3946 -7.3946 -6.9739 -6.9739 1.2441 1.2441 1.4710 1.4710 2.0141 2.0141 2.2879 2.2879 2.5299 2.5299 2.8156 2.8156 3.3028 3.3028 3.8483 3.8483 3.9658 3.9658 4.3567 4.3567 4.3965 4.3965 5.2371 5.2371 8.5637 8.5637 9.1358 9.1358 9.7744 9.7744 9.8180 9.8180 k = 0.2549-0.6318-0.3739 ( 4185 PWs) bands (ev): -8.8119 -8.8119 -8.5970 -8.5970 -7.3828 -7.3828 -6.9693 -6.9693 1.2278 1.2278 1.4792 1.4792 2.0105 2.0105 2.3322 2.3322 2.4756 2.4756 2.8748 2.8748 3.2485 3.2485 3.8556 3.8556 3.9371 3.9371 4.3526 4.3526 4.4052 4.4052 5.2076 5.2076 8.5725 8.5725 9.1750 9.1750 9.8205 9.8205 9.8388 9.8388 k = 0.2647-0.6561-0.3883 ( 4180 PWs) bands (ev): -8.7881 -8.7881 -8.5803 -8.5803 -7.3708 -7.3708 -6.9647 -6.9647 1.2111 1.2111 1.4897 1.4897 2.0067 2.0067 2.3755 2.3755 2.4242 2.4242 2.9342 2.9342 3.1973 3.1973 3.8585 3.8585 3.9096 3.9096 4.3461 4.3461 4.4171 4.4171 5.1810 5.1810 8.5812 8.5812 9.2138 9.2138 9.8487 9.8487 9.8746 9.8746 k = 0.2745-0.6804-0.4027 ( 4181 PWs) bands (ev): -8.7645 -8.7645 -8.5639 -8.5639 -7.3585 -7.3585 -6.9602 -6.9602 1.1936 1.1936 1.5024 1.5024 2.0028 2.0028 2.3672 2.3672 2.4263 2.4263 2.9932 2.9932 3.1501 3.1501 3.8545 3.8545 3.8855 3.8855 4.3397 4.3397 4.4297 4.4297 5.1576 5.1576 8.5897 8.5897 9.2515 9.2515 9.8671 9.8671 9.9168 9.9168 k = 0.2843-0.7047-0.4171 ( 4184 PWs) bands (ev): -8.7412 -8.7412 -8.5478 -8.5478 -7.3461 -7.3461 -6.9557 -6.9557 1.1751 1.1751 1.5172 1.5172 1.9993 1.9993 2.3188 2.3188 2.4705 2.4705 3.0502 3.0502 3.1084 3.1084 3.8387 3.8387 3.8693 3.8693 4.3343 4.3343 4.4422 4.4422 5.1377 5.1377 8.5980 8.5980 9.2875 9.2875 9.8841 9.8841 9.9560 9.9560 k = 0.2941-0.7290-0.4315 ( 4185 PWs) bands (ev): -8.7181 -8.7181 -8.5321 -8.5321 -7.3335 -7.3335 -6.9514 -6.9514 1.1555 1.1555 1.5339 1.5339 1.9961 1.9961 2.2716 2.2716 2.5159 2.5159 3.0620 3.0620 3.1152 3.1152 3.8147 3.8147 3.8573 3.8573 4.3305 4.3305 4.4541 4.4541 5.1214 5.1214 8.6061 8.6061 9.3210 9.3210 9.9004 9.9004 9.9908 9.9908 k = 0.3039-0.7533-0.4458 ( 4187 PWs) bands (ev): -8.6955 -8.6955 -8.5168 -8.5168 -7.3209 -7.3209 -6.9472 -6.9472 1.1345 1.1345 1.5523 1.5523 1.9935 1.9935 2.2268 2.2268 2.5613 2.5613 3.0291 3.0291 3.1700 3.1700 3.7886 3.7886 3.8432 3.8432 4.3287 4.3287 4.4656 4.4656 5.1088 5.1088 8.6141 8.6141 9.3509 9.3509 9.9162 9.9162 10.0195 10.0195 k = 0.3137-0.7776-0.4602 ( 4186 PWs) bands (ev): -8.6734 -8.6734 -8.5020 -8.5020 -7.3081 -7.3081 -6.9431 -6.9431 1.1122 1.1122 1.5720 1.5720 1.9914 1.9914 2.1850 2.1850 2.6063 2.6063 2.9988 2.9988 3.2249 3.2249 3.7621 3.7621 3.8253 3.8253 4.3291 4.3291 4.4766 4.4766 5.0996 5.0996 8.6219 8.6219 9.3759 9.3759 9.9315 9.9315 10.0404 10.0405 k = 0.3235-0.8019-0.4746 ( 4180 PWs) bands (ev): -8.6519 -8.6519 -8.4878 -8.4878 -7.2954 -7.2954 -6.9392 -6.9392 1.0886 1.0886 1.5924 1.5924 1.9897 1.9897 2.1473 2.1473 2.6508 2.6508 2.9727 2.9727 3.2780 3.2780 3.7359 3.7359 3.8030 3.8030 4.3321 4.3321 4.4874 4.4874 5.0935 5.0935 8.6294 8.6294 9.3944 9.3944 9.9463 9.9463 10.0508 10.0508 k = 0.3333-0.8262-0.4890 ( 4169 PWs) bands (ev): -8.6310 -8.6310 -8.4742 -8.4742 -7.2827 -7.2827 -6.9355 -6.9355 1.0639 1.0639 1.6130 1.6130 1.9874 1.9874 2.1152 2.1152 2.6946 2.6946 2.9507 2.9507 3.3288 3.3288 3.7099 3.7099 3.7766 3.7766 4.3378 4.3378 4.4982 4.4982 5.0900 5.0900 8.6368 8.6368 9.4047 9.4047 9.9604 9.9604 10.0478 10.0478 k = 0.3431-0.8505-0.5034 ( 4177 PWs) bands (ev): -8.6108 -8.6108 -8.4614 -8.4614 -7.2700 -7.2700 -6.9320 -6.9320 1.0383 1.0383 1.6326 1.6326 1.9833 1.9833 2.0909 2.0909 2.7374 2.7374 2.9329 2.9329 3.3766 3.3766 3.6842 3.6842 3.7464 3.7464 4.3464 4.3464 4.5090 4.5090 5.0887 5.0887 8.6439 8.6439 9.4050 9.4050 9.9735 9.9735 10.0313 10.0313 k = 0.3529-0.8748-0.5178 ( 4183 PWs) bands (ev): -8.5914 -8.5914 -8.4492 -8.4492 -7.2575 -7.2575 -6.9288 -6.9288 1.0120 1.0120 1.6499 1.6499 1.9763 1.9763 2.0768 2.0768 2.7790 2.7790 2.9189 2.9189 3.4212 3.4212 3.6586 3.6586 3.7131 3.7131 4.3579 4.3579 4.5201 4.5201 5.0891 5.0891 8.6507 8.6507 9.3935 9.3935 9.9837 9.9837 10.0077 10.0077 k = 0.3627-0.8991-0.5321 ( 4175 PWs) bands (ev): -8.5729 -8.5729 -8.4379 -8.4379 -7.2452 -7.2452 -6.9258 -6.9258 0.9855 0.9855 1.6631 1.6631 1.9679 1.9679 2.0729 2.0729 2.8192 2.8192 2.9086 2.9086 3.4622 3.4622 3.6324 3.6324 3.6779 3.6779 4.3723 4.3723 4.5314 4.5314 5.0906 5.0906 8.6573 8.6573 9.3699 9.3699 9.9704 9.9704 10.0041 10.0041 k = 0.3725-0.9234-0.5465 ( 4179 PWs) bands (ev): -8.5552 -8.5552 -8.4274 -8.4274 -7.2332 -7.2332 -6.9231 -6.9231 0.9590 0.9590 1.6705 1.6705 1.9619 1.9619 2.0771 2.0771 2.8569 2.8569 2.9026 2.9026 3.4992 3.4992 3.6042 3.6042 3.6430 3.6430 4.3894 4.3894 4.5429 4.5429 5.0927 5.0927 8.6634 8.6634 9.3349 9.3349 9.9440 9.9440 10.0146 10.0146 k = 0.3824-0.9477-0.5609 ( 4178 PWs) bands (ev): -8.5384 -8.5384 -8.4178 -8.4178 -7.2216 -7.2216 -6.9206 -6.9206 0.9329 0.9329 1.6708 1.6708 1.9615 1.9615 2.0867 2.0867 2.8850 2.8850 2.9076 2.9076 3.5312 3.5312 3.5714 3.5714 3.6123 3.6123 4.4088 4.4088 4.5547 4.5547 5.0952 5.0952 8.6693 8.6693 9.2908 9.2908 9.9192 9.9192 10.0258 10.0258 k = 0.3922-0.9720-0.5753 ( 4184 PWs) bands (ev): -8.5226 -8.5226 -8.4090 -8.4090 -7.2103 -7.2103 -6.9184 -6.9184 0.9076 0.9076 1.6642 1.6642 1.9676 1.9676 2.1003 2.1003 2.8901 2.8901 2.9366 2.9366 3.5299 3.5299 3.5580 3.5580 3.5909 3.5909 4.4302 4.4302 4.5665 4.5665 5.0976 5.0976 8.6746 8.6746 9.2407 9.2407 9.8963 9.8963 10.0368 10.0368 k = 0.4020-0.9963-0.5897 ( 4180 PWs) bands (ev): -8.5079 -8.5079 -8.4012 -8.4012 -7.1997 -7.1997 -6.9165 -6.9165 0.8834 0.8834 1.6521 1.6521 1.9793 1.9793 2.1170 2.1170 2.8918 2.8918 2.9695 2.9695 3.4877 3.4877 3.5537 3.5537 3.5972 3.5972 4.4530 4.4530 4.5783 4.5783 5.0998 5.0998 8.6796 8.6796 9.1877 9.1877 9.8742 9.8742 10.0473 10.0473 k = 0.4118-1.0206-0.6041 ( 4176 PWs) bands (ev): -8.4942 -8.4942 -8.3942 -8.3942 -7.1896 -7.1896 -6.9149 -6.9149 0.8606 0.8606 1.6367 1.6367 1.9943 1.9943 2.1361 2.1361 2.8949 2.8949 3.0013 3.0013 3.4429 3.4429 3.5352 3.5352 3.6173 3.6173 4.4765 4.4765 4.5899 4.5899 5.1016 5.1016 8.6840 8.6840 9.1343 9.1343 9.8518 9.8518 10.0573 10.0573 k = 0.4216-1.0449-0.6184 ( 4166 PWs) bands (ev): -8.4817 -8.4817 -8.3882 -8.3882 -7.1802 -7.1802 -6.9136 -6.9136 0.8395 0.8395 1.6198 1.6198 2.0109 2.0109 2.1570 2.1570 2.8999 2.8999 3.0312 3.0312 3.3973 3.3973 3.5161 3.5161 3.6361 3.6361 4.5000 4.5000 4.6012 4.6012 5.1028 5.1028 8.6880 8.6880 9.0828 9.0828 9.8289 9.8289 10.0667 10.0667 k = 0.4314-1.0692-0.6328 ( 4162 PWs) bands (ev): -8.4704 -8.4704 -8.3831 -8.3831 -7.1716 -7.1716 -6.9124 -6.9124 0.8203 0.8203 1.6027 1.6027 2.0275 2.0275 2.1790 2.1790 2.9069 2.9069 3.0589 3.0589 3.3519 3.3519 3.4979 3.4979 3.6525 3.6525 4.5229 4.5229 4.6119 4.6119 5.1035 5.1035 8.6915 8.6915 9.0348 9.0348 9.8057 9.8057 10.0756 10.0756 k = 0.4412-1.0935-0.6472 ( 4162 PWs) bands (ev): -8.4604 -8.4604 -8.3788 -8.3788 -7.1640 -7.1640 -6.9116 -6.9116 0.8032 0.8032 1.5864 1.5864 2.0429 2.0429 2.2013 2.2013 2.9159 2.9159 3.0841 3.0841 3.3076 3.3076 3.4808 3.4808 3.6663 3.6663 4.5443 4.5443 4.6218 4.6218 5.1036 5.1036 8.6944 8.6944 8.9913 8.9913 9.7828 9.7828 10.0836 10.0836 k = 0.4510-1.1178-0.6616 ( 4167 PWs) bands (ev): -8.4516 -8.4516 -8.3754 -8.3754 -7.1573 -7.1573 -6.9109 -6.9109 0.7885 0.7885 1.5718 1.5718 2.0566 2.0566 2.2228 2.2228 2.9268 2.9268 3.1063 3.1063 3.2652 3.2652 3.4652 3.4652 3.6777 3.6777 4.5638 4.5638 4.6306 4.6306 5.1034 5.1034 8.6969 8.6969 8.9533 8.9533 9.7612 9.7612 10.0908 10.0908 k = 0.4608-1.1421-0.6760 ( 4168 PWs) bands (ev): -8.4443 -8.4443 -8.3728 -8.3728 -7.1517 -7.1517 -6.9104 -6.9104 0.7762 0.7762 1.5593 1.5593 2.0681 2.0681 2.2425 2.2425 2.9396 2.9396 3.1249 3.1249 3.2259 3.2259 3.4513 3.4513 3.6868 3.6868 4.5805 4.5805 4.6382 4.6382 5.1030 5.1030 8.6989 8.6989 8.9215 8.9215 9.7420 9.7420 10.0969 10.0969 k = 0.4706-1.1664-0.6903 ( 4168 PWs) bands (ev): -8.4385 -8.4385 -8.3708 -8.3708 -7.1473 -7.1473 -6.9100 -6.9100 0.7666 0.7666 1.5493 1.5493 2.0773 2.0773 2.2592 2.2592 2.9537 2.9537 3.1376 3.1376 3.1927 3.1927 3.4395 3.4395 3.6937 3.6937 4.5942 4.5942 4.6444 4.6444 5.1024 5.1024 8.7005 8.7005 8.8962 8.8962 9.7260 9.7260 10.1019 10.1019 k = 0.4804-1.1907-0.7047 ( 4165 PWs) bands (ev): -8.4343 -8.4343 -8.3695 -8.3695 -7.1440 -7.1440 -6.9098 -6.9098 0.7596 0.7596 1.5420 1.5420 2.0840 2.0840 2.2720 2.2720 2.9682 2.9682 3.1371 3.1371 3.1744 3.1744 3.4305 3.4305 3.6986 3.6986 4.6042 4.6042 4.6489 4.6489 5.1019 5.1019 8.7016 8.7016 8.8780 8.8780 9.7140 9.7140 10.1056 10.1056 k = 0.4902-1.2150-0.7191 ( 4168 PWs) bands (ev): -8.4317 -8.4317 -8.3687 -8.3687 -7.1421 -7.1421 -6.9097 -6.9097 0.7554 0.7554 1.5375 1.5375 2.0880 2.0880 2.2800 2.2800 2.9801 2.9801 3.1235 3.1235 3.1734 3.1734 3.4248 3.4248 3.7015 3.7015 4.6104 4.6104 4.6517 4.6517 5.1015 5.1015 8.7023 8.7023 8.8669 8.8669 9.7066 9.7066 10.1078 10.1078 k = 0.5000-1.2393-0.7335 ( 4158 PWs) bands (ev): -8.4308 -8.4308 -8.3685 -8.3685 -7.1414 -7.1414 -6.9096 -6.9096 0.7540 0.7540 1.5361 1.5361 2.0893 2.0893 2.2827 2.2827 2.9851 2.9851 3.1166 3.1166 3.1745 3.1745 3.4228 3.4228 3.7024 3.7024 4.6125 4.6125 4.6526 4.6526 5.1014 5.1014 8.7025 8.7025 8.8632 8.8632 9.7041 9.7041 10.1086 10.1086 k = 0.5000-1.2393-0.7335 ( 4158 PWs) bands (ev): -8.4308 -8.4308 -8.3685 -8.3685 -7.1414 -7.1414 -6.9096 -6.9096 0.7540 0.7540 1.5361 1.5361 2.0893 2.0893 2.2827 2.2827 2.9851 2.9851 3.1166 3.1166 3.1745 3.1745 3.4228 3.4228 3.7024 3.7024 4.6125 4.6125 4.6526 4.6526 5.1014 5.1014 8.7025 8.7025 8.8632 8.8632 9.7041 9.7041 10.1086 10.1086 k = 0.5000-1.2242-0.7590 ( 4162 PWs) bands (ev): -8.4307 -8.4307 -8.3683 -8.3683 -7.1411 -7.1411 -6.9095 -6.9095 0.7552 0.7552 1.5363 1.5363 2.0899 2.0899 2.2831 2.2831 2.9829 2.9829 3.1093 3.1093 3.1763 3.1763 3.4299 3.4299 3.6993 3.6993 4.6003 4.6003 4.6648 4.6648 5.1013 5.1013 8.6632 8.6632 8.9012 8.9012 9.6973 9.6973 10.1118 10.1118 k = 0.5000-1.2091-0.7845 ( 4168 PWs) bands (ev): -8.4301 -8.4301 -8.3680 -8.3680 -7.1400 -7.1400 -6.9092 -6.9092 0.7589 0.7589 1.5372 1.5372 2.0915 2.0915 2.2844 2.2844 2.9766 2.9766 3.0887 3.0887 3.1823 3.1823 3.4491 3.4491 3.6898 3.6898 4.5782 4.5782 4.6870 4.6870 5.1010 5.1010 8.5877 8.5877 8.9729 8.9729 9.6776 9.6776 10.1210 10.1210 k = 0.5000-1.1940-0.8100 ( 4172 PWs) bands (ev): -8.4293 -8.4293 -8.3674 -8.3674 -7.1382 -7.1382 -6.9087 -6.9087 0.7650 0.7650 1.5386 1.5386 2.0943 2.0943 2.2865 2.2865 2.9670 2.9670 3.0580 3.0580 3.1923 3.1923 3.4766 3.4766 3.6744 3.6744 4.5539 4.5539 4.7115 4.7115 5.1003 5.1003 8.5038 8.5038 9.0504 9.0504 9.6468 9.6468 10.1347 10.1347 k = 0.5000-1.1789-0.8356 ( 4172 PWs) bands (ev): -8.4281 -8.4281 -8.3666 -8.3666 -7.1358 -7.1358 -6.9079 -6.9079 0.7736 0.7736 1.5406 1.5406 2.0981 2.0981 2.2893 2.2893 2.9549 2.9549 3.0213 3.0213 3.2053 3.2053 3.5087 3.5087 3.6534 3.6534 4.5286 4.5286 4.7369 4.7369 5.0989 5.0989 8.4175 8.4175 9.1275 9.1275 9.6071 9.6071 10.1512 10.1512 k = 0.5000-1.1638-0.8611 ( 4170 PWs) bands (ev): -8.4266 -8.4266 -8.3655 -8.3655 -7.1326 -7.1326 -6.9070 -6.9070 0.7845 0.7845 1.5430 1.5430 2.1030 2.1030 2.2927 2.2927 2.9405 2.9405 2.9818 2.9818 3.2202 3.2202 3.5431 3.5431 3.6276 3.6276 4.5024 4.5024 4.7630 4.7630 5.0966 5.0966 8.3308 8.3308 9.2023 9.2023 9.5604 9.5604 10.1695 10.1695 k = 0.5000-1.1487-0.8866 ( 4168 PWs) bands (ev): -8.4247 -8.4247 -8.3643 -8.3643 -7.1289 -7.1289 -6.9060 -6.9060 0.7978 0.7978 1.5459 1.5459 2.1090 2.1090 2.2966 2.2966 2.9202 2.9202 2.9456 2.9456 3.2360 3.2360 3.5748 3.5748 3.6010 3.6010 4.4754 4.4754 4.7896 4.7896 5.0930 5.0930 8.2446 8.2446 9.2737 9.2737 9.5083 9.5083 10.1886 10.1886 k = 0.5000-1.1336-0.9121 ( 4170 PWs) bands (ev): -8.4226 -8.4226 -8.3629 -8.3629 -7.1244 -7.1244 -6.9048 -6.9048 0.8134 0.8134 1.5491 1.5491 2.1160 2.1160 2.3008 2.3008 2.8856 2.8856 2.9230 2.9230 3.2521 3.2521 3.5587 3.5587 3.6190 3.6190 4.4473 4.4473 4.8167 4.8167 5.0877 5.0877 8.1595 8.1595 9.3414 9.3414 9.4520 9.4520 10.2084 10.2084 k = 0.5000-1.1185-0.9376 ( 4174 PWs) bands (ev): -8.4201 -8.4201 -8.3613 -8.3613 -7.1194 -7.1194 -6.9035 -6.9035 0.8312 0.8312 1.5526 1.5526 2.1240 2.1240 2.3048 2.3048 2.8445 2.8445 2.9074 2.9074 3.2674 3.2674 3.5226 3.5226 3.6542 3.6542 4.4182 4.4182 4.8443 4.8443 5.0803 5.0803 8.0759 8.0759 9.3913 9.3913 9.4063 9.4063 10.2286 10.2286 k = 0.5000-1.1034-0.9631 ( 4174 PWs) bands (ev): -8.4174 -8.4174 -8.3596 -8.3596 -7.1138 -7.1138 -6.9021 -6.9021 0.8511 0.8511 1.5562 1.5562 2.1329 2.1329 2.3083 2.3083 2.8036 2.8036 2.8938 2.8938 3.2805 3.2805 3.4848 3.4848 3.6898 3.6898 4.3880 4.3880 4.8721 4.8721 5.0706 5.0706 7.9943 7.9943 9.3307 9.3307 9.4648 9.4648 10.2493 10.2493 k = 0.5000-1.0883-0.9886 ( 4172 PWs) bands (ev): -8.4144 -8.4144 -8.3577 -8.3577 -7.1077 -7.1077 -6.9007 -6.9007 0.8731 0.8731 1.5599 1.5599 2.1427 2.1427 2.3107 2.3107 2.7650 2.7650 2.8812 2.8812 3.2887 3.2887 3.4491 3.4491 3.7249 3.7249 4.3567 4.3567 4.9002 4.9002 5.0583 5.0583 7.9149 7.9149 9.2675 9.2675 9.5202 9.5202 10.2705 10.2705 k = 0.5000-1.0732-1.0142 ( 4180 PWs) bands (ev): -8.4112 -8.4112 -8.3558 -8.3558 -7.1010 -7.1010 -6.8993 -6.8993 0.8969 0.8969 1.5635 1.5635 2.1534 2.1534 2.3113 2.3113 2.7301 2.7301 2.8697 2.8697 3.2860 3.2860 3.4217 3.4217 3.7591 3.7591 4.3243 4.3243 4.9284 4.9284 5.0434 5.0434 7.8380 7.8380 9.2035 9.2035 9.5721 9.5721 10.2924 10.2924 k = 0.5000-1.0581-1.0397 ( 4178 PWs) bands (ev): -8.4078 -8.4078 -8.3537 -8.3537 -7.0939 -7.0939 -6.8979 -6.8979 0.9226 0.9226 1.5667 1.5667 2.1649 2.1649 2.3092 2.3092 2.7003 2.7003 2.8591 2.8591 3.2661 3.2661 3.4096 3.4096 3.7921 3.7921 4.2911 4.2911 4.9566 4.9566 5.0257 5.0257 7.7638 7.7638 9.1393 9.1393 9.6207 9.6207 10.3150 10.3150 k = 0.5000-1.0430-1.0652 ( 4182 PWs) bands (ev): -8.4041 -8.4041 -8.3517 -8.3517 -7.0864 -7.0864 -6.8965 -6.8965 0.9499 0.9499 1.5694 1.5694 2.1771 2.1771 2.3039 2.3039 2.6768 2.6768 2.8497 2.8497 3.2306 3.2306 3.4115 3.4115 3.8233 3.8233 4.2575 4.2575 4.9836 4.9836 5.0061 5.0061 7.6927 7.6927 9.0753 9.0753 9.6665 9.6665 10.3383 10.3383 k = 0.5000-1.0279-1.0907 ( 4174 PWs) bands (ev): -8.4003 -8.4003 -8.3496 -8.3496 -7.0785 -7.0785 -6.8953 -6.8953 0.9786 0.9786 1.5712 1.5712 2.1899 2.1899 2.2948 2.2948 2.6604 2.6604 2.8413 2.8413 3.1863 3.1863 3.4209 3.4209 3.8520 3.8520 4.2245 4.2245 4.9798 4.9798 5.0143 5.0143 7.6246 7.6246 9.0121 9.0121 9.7099 9.7099 10.3623 10.3623 k = 0.5000-1.0128-1.1162 ( 4178 PWs) bands (ev): -8.3964 -8.3964 -8.3476 -8.3476 -7.0704 -7.0704 -6.8942 -6.8942 1.0086 1.0086 1.5720 1.5720 2.2033 2.2033 2.2823 2.2823 2.6514 2.6514 2.8342 2.8342 3.1381 3.1381 3.4336 3.4336 3.8767 3.8767 4.1935 4.1935 4.9541 4.9541 5.0412 5.0412 7.5600 7.5600 8.9501 8.9501 9.7513 9.7513 10.3867 10.3867 k = 0.5000-0.9977-1.1417 ( 4170 PWs) bands (ev): -8.3923 -8.3923 -8.3456 -8.3456 -7.0620 -7.0620 -6.8934 -6.8934 1.0397 1.0397 1.5714 1.5714 2.2170 2.2170 2.2673 2.2673 2.6492 2.6492 2.8280 2.8280 3.0884 3.0884 3.4475 3.4475 3.8949 3.8949 4.1671 4.1671 4.9255 4.9255 5.0680 5.0680 7.4988 7.4988 8.8899 8.8899 9.7910 9.7910 10.4114 10.4114 k = 0.5000-0.9826-1.1672 ( 4168 PWs) bands (ev): -8.3882 -8.3882 -8.3437 -8.3437 -7.0534 -7.0534 -6.8927 -6.8927 1.0715 1.0715 1.5691 1.5691 2.2301 2.2301 2.2521 2.2521 2.6528 2.6528 2.8224 2.8224 3.0388 3.0388 3.4620 3.4620 3.9030 3.9030 4.1492 4.1492 4.8944 4.8944 5.0942 5.0942 7.4414 7.4414 8.8318 8.8318 9.8293 9.8293 10.4360 10.4360 k = 0.5000-0.9675-1.1928 ( 4168 PWs) bands (ev): -8.3840 -8.3840 -8.3419 -8.3419 -7.0447 -7.0447 -6.8923 -6.8923 1.1038 1.1038 1.5649 1.5649 2.2307 2.2307 2.2500 2.2500 2.6611 2.6611 2.8167 2.8167 2.9910 2.9910 3.4766 3.4766 3.8976 3.8976 4.1433 4.1433 4.8611 4.8611 5.1194 5.1194 7.3877 7.3877 8.7762 8.7762 9.8663 9.8663 10.4600 10.4600 k = 0.5000-0.9524-1.2183 ( 4166 PWs) bands (ev): -8.3797 -8.3797 -8.3403 -8.3403 -7.0359 -7.0359 -6.8922 -6.8922 1.1363 1.1363 1.5584 1.5584 2.2175 2.2175 2.2635 2.2635 2.6727 2.6727 2.8088 2.8088 2.9477 2.9477 3.4910 3.4910 3.8784 3.8784 4.1501 4.1501 4.8261 4.8261 5.1436 5.1436 7.3380 7.3380 8.7234 8.7234 9.9021 9.9021 10.4827 10.4827 k = 0.5000-0.9373-1.2438 ( 4160 PWs) bands (ev): -8.3755 -8.3755 -8.3388 -8.3388 -7.0272 -7.0272 -6.8924 -6.8924 1.1688 1.1688 1.5497 1.5497 2.2054 2.2054 2.2786 2.2786 2.6864 2.6864 2.7947 2.7947 2.9135 2.9135 3.5053 3.5053 3.8487 3.8487 4.1665 4.1665 4.7895 4.7895 5.1665 5.1665 7.2925 7.2925 8.6740 8.6740 9.9366 9.9366 10.5037 10.5037 k = 0.5000-0.9222-1.2693 ( 4172 PWs) bands (ev): -8.3713 -8.3713 -8.3376 -8.3376 -7.0187 -7.0187 -6.8930 -6.8930 1.2008 1.2008 1.5387 1.5387 2.1962 2.1962 2.2940 2.2940 2.7002 2.7002 2.7708 2.7708 2.8933 2.8933 3.5195 3.5195 3.8125 3.8125 4.1889 4.1889 4.7518 4.7518 5.1879 5.1879 7.2511 7.2511 8.6281 8.6281 9.9698 9.9698 10.5221 10.5221 k = 0.5000-0.9071-1.2948 ( 4166 PWs) bands (ev): -8.3672 -8.3672 -8.3366 -8.3366 -7.0103 -7.0103 -6.8939 -6.8939 1.2321 1.2321 1.5257 1.5257 2.1906 2.1906 2.3097 2.3097 2.7063 2.7063 2.7447 2.7447 2.8866 2.8866 3.5335 3.5335 3.7730 3.7730 4.2148 4.2148 4.7133 4.7133 5.2078 5.2078 7.2140 7.2140 8.5861 8.5861 10.0015 10.0015 10.5374 10.5374 k = 0.5000-0.8920-1.3203 ( 4170 PWs) bands (ev): -8.3632 -8.3632 -8.3359 -8.3359 -7.0023 -7.0023 -6.8951 -6.8951 1.2623 1.2623 1.5109 1.5109 2.1888 2.1888 2.3254 2.3254 2.6807 2.6807 2.7444 2.7444 2.8885 2.8885 3.5476 3.5476 3.7324 3.7324 4.2424 4.2424 4.6743 4.6743 5.2258 5.2258 7.1813 7.1813 8.5483 8.5483 10.0316 10.0316 10.5493 10.5493 k = 0.5000-0.8769-1.3458 ( 4168 PWs) bands (ev): -8.3594 -8.3594 -8.3356 -8.3356 -6.9947 -6.9947 -6.8966 -6.8966 1.2913 1.2913 1.4947 1.4947 2.1906 2.1906 2.3410 2.3410 2.6402 2.6402 2.7557 2.7557 2.8954 2.8954 3.5617 3.5617 3.6925 3.6925 4.2709 4.2709 4.6353 4.6353 5.2419 5.2419 7.1532 7.1532 8.5150 8.5150 10.0598 10.0598 10.5576 10.5576 k = 0.5000-0.8618-1.3714 ( 4160 PWs) bands (ev): -8.3557 -8.3557 -8.3355 -8.3355 -6.9878 -6.9878 -6.8984 -6.8984 1.3186 1.3186 1.4777 1.4777 2.1958 2.1958 2.3560 2.3560 2.5980 2.5980 2.7665 2.7665 2.9057 2.9057 3.5761 3.5761 3.6548 3.6548 4.2996 4.2996 4.5967 4.5967 5.2559 5.2559 7.1296 7.1296 8.4864 8.4864 10.0860 10.0860 10.5625 10.5625 k = 0.5000-0.8467-1.3969 ( 4158 PWs) bands (ev): -8.3523 -8.3523 -8.3358 -8.3358 -6.9816 -6.9816 -6.9002 -6.9002 1.3441 1.3441 1.4604 1.4604 2.2042 2.2042 2.3694 2.3694 2.5576 2.5576 2.7739 2.7739 2.9182 2.9182 3.5905 3.5905 3.6210 3.6210 4.3280 4.3280 4.5590 4.5590 5.2677 5.2677 7.1106 7.1106 8.4628 8.4628 10.1099 10.1099 10.5642 10.5642 k = 0.5000-0.8316-1.4224 ( 4158 PWs) bands (ev): -8.3492 -8.3492 -8.3365 -8.3365 -6.9766 -6.9766 -6.9019 -6.9019 1.3674 1.3674 1.4435 1.4435 2.2153 2.2153 2.3789 2.3789 2.5220 2.5220 2.7765 2.7765 2.9320 2.9320 3.5899 3.5899 3.6079 3.6079 4.3555 4.3555 4.5228 4.5228 5.2771 5.2771 7.0963 7.0963 8.4445 8.4445 10.1314 10.1314 10.5629 10.5629 k = 0.5000-0.8165-1.4479 ( 4150 PWs) bands (ev): -8.3465 -8.3465 -8.3376 -8.3376 -6.9729 -6.9729 -6.9033 -6.9033 1.3882 1.3882 1.4278 1.4278 2.2286 2.2286 2.3792 2.3792 2.4969 2.4969 2.7731 2.7731 2.9467 2.9467 3.5676 3.5676 3.6233 3.6233 4.3816 4.3816 4.4888 4.4888 5.2841 5.2841 7.0868 7.0868 8.4316 8.4316 10.1502 10.1502 10.5587 10.5587 k = 0.5000-0.8014-1.4734 ( 4154 PWs) bands (ev): -8.3445 -8.3445 -8.3387 -8.3387 -6.9710 -6.9710 -6.9041 -6.9041 1.4015 1.4015 1.4187 1.4187 2.2438 2.2438 2.3644 2.3644 2.4884 2.4884 2.7630 2.7630 2.9615 2.9615 3.5515 3.5515 3.6403 3.6403 4.4041 4.4041 4.4594 4.4594 5.2886 5.2886 7.0821 7.0821 8.4245 8.4245 10.1662 10.1662 10.5515 10.5515 k = 0.5000-0.7863-1.4989 ( 4150 PWs) bands (ev): -8.3442 -8.3442 -8.3390 -8.3390 -6.9710 -6.9710 -6.9041 -6.9041 1.3941 1.3941 1.4299 1.4299 2.2601 2.2601 2.3367 2.3367 2.4943 2.4943 2.7461 2.7461 2.9757 2.9757 3.5426 3.5426 3.6585 3.6585 4.4092 4.4092 4.4487 4.4487 5.2905 5.2905 7.0823 7.0823 8.4231 8.4231 10.1792 10.1792 10.5413 10.5413 k = 0.5000-0.7712-1.5244 ( 4154 PWs) bands (ev): -8.3459 -8.3459 -8.3382 -8.3382 -6.9731 -6.9731 -6.9033 -6.9033 1.3828 1.3828 1.4449 1.4449 2.2757 2.2757 2.3042 2.3042 2.5078 2.5078 2.7228 2.7228 2.9888 2.9888 3.5407 3.5407 3.6778 3.6778 4.3892 4.3892 4.4644 4.4644 5.2898 5.2898 7.0875 7.0875 8.4279 8.4279 10.1893 10.1893 10.5280 10.5280 k = 0.8249-0.7081-1.4095 ( 4154 PWs) bands (ev): -8.3459 -8.3459 -8.3382 -8.3382 -6.9731 -6.9731 -6.9033 -6.9033 1.3828 1.3828 1.4449 1.4449 2.2757 2.2757 2.3042 2.3042 2.5078 2.5078 2.7228 2.7228 2.9888 2.9888 3.5407 3.5407 3.6778 3.6778 4.3892 4.3892 4.4644 4.4644 5.2898 5.2898 7.0875 7.0875 8.4279 8.4279 10.1893 10.1893 10.5280 10.5280 k = 0.8192-0.6940-1.3838 ( 4158 PWs) bands (ev): -8.3489 -8.3489 -8.3372 -8.3372 -6.9771 -6.9771 -6.9017 -6.9017 1.3729 1.3729 1.4590 1.4590 2.2631 2.2631 2.2972 2.2972 2.5248 2.5248 2.6944 2.6944 3.0001 3.0001 3.5452 3.5452 3.6985 3.6985 4.3665 4.3665 4.4844 4.4844 5.2866 5.2866 7.0980 7.0980 8.4389 8.4389 10.1965 10.1965 10.5111 10.5112 k = 0.8135-0.6799-1.3581 ( 4164 PWs) bands (ev): -8.3527 -8.3527 -8.3365 -8.3365 -6.9830 -6.9830 -6.8996 -6.8996 1.3652 1.3652 1.4718 1.4718 2.2273 2.2273 2.3115 2.3115 2.5434 2.5434 2.6632 2.6632 3.0091 3.0091 3.5552 3.5552 3.7203 3.7203 4.3462 4.3462 4.5035 4.5035 5.2809 5.2809 7.1136 7.1136 8.4562 8.4562 10.2006 10.2006 10.4908 10.4908 k = 0.8078-0.6657-1.3323 ( 4168 PWs) bands (ev): -8.3571 -8.3571 -8.3363 -8.3363 -6.9903 -6.9903 -6.8973 -6.8973 1.3600 1.3600 1.4835 1.4835 2.1910 2.1910 2.3229 2.3229 2.5627 2.5627 2.6322 2.6322 3.0152 3.0152 3.5694 3.5694 3.7433 3.7433 4.3295 4.3295 4.5208 4.5208 5.2728 5.2728 7.1346 7.1346 8.4801 8.4801 10.2018 10.2018 10.4669 10.4669 k = 0.8021-0.6516-1.3066 ( 4172 PWs) bands (ev): -8.3622 -8.3622 -8.3366 -8.3366 -6.9989 -6.9989 -6.8950 -6.8950 1.3575 1.3575 1.4942 1.4942 2.1552 2.1552 2.3273 2.3273 2.5822 2.5822 2.6056 2.6056 3.0183 3.0183 3.5866 3.5866 3.7673 3.7673 4.3164 4.3164 4.5357 4.5357 5.2626 5.2626 7.1610 7.1610 8.5104 8.5104 10.2001 10.2001 10.4395 10.4395 k = 0.7964-0.6375-1.2809 ( 4176 PWs) bands (ev): -8.3680 -8.3680 -8.3376 -8.3376 -7.0086 -7.0086 -6.8929 -6.8929 1.3579 1.3579 1.5042 1.5042 2.1205 2.1205 2.3207 2.3207 2.5880 2.5880 2.6018 2.6018 3.0180 3.0180 3.6058 3.6058 3.7920 3.7920 4.3072 4.3072 4.5478 4.5478 5.2506 5.2506 7.1929 7.1929 8.5472 8.5472 10.1958 10.1958 10.4088 10.4088 k = 0.7907-0.6234-1.2551 ( 4176 PWs) bands (ev): -8.3744 -8.3744 -8.3392 -8.3392 -7.0192 -7.0192 -6.8911 -6.8911 1.3612 1.3612 1.5136 1.5136 2.0870 2.0870 2.3006 2.3006 2.5830 2.5830 2.6207 2.6207 3.0145 3.0145 3.6261 3.6261 3.8174 3.8174 4.3015 4.3015 4.5568 4.5568 5.2373 5.2373 7.2303 7.2303 8.5903 8.5903 10.1888 10.1888 10.3751 10.3751 k = 0.7850-0.6092-1.2294 ( 4176 PWs) bands (ev): -8.3816 -8.3816 -8.3415 -8.3415 -7.0307 -7.0307 -6.8896 -6.8896 1.3675 1.3675 1.5225 1.5225 2.0550 2.0550 2.2683 2.2683 2.5896 2.5896 2.6393 2.6393 3.0078 3.0078 3.6465 3.6465 3.8433 3.8433 4.2991 4.2991 4.5622 4.5622 5.2232 5.2232 7.2731 7.2731 8.6396 8.6396 10.1795 10.1795 10.3389 10.3389 k = 0.7793-0.5951-1.2036 ( 4176 PWs) bands (ev): -8.3894 -8.3894 -8.3446 -8.3446 -7.0429 -7.0429 -6.8886 -6.8886 1.3767 1.3767 1.5311 1.5311 2.0247 2.0247 2.2274 2.2274 2.6046 2.6046 2.6575 2.6575 2.9982 2.9982 3.6665 3.6665 3.8695 3.8695 4.2995 4.2995 4.5634 4.5634 5.2090 5.2090 7.3213 7.3213 8.6949 8.6949 10.1681 10.1681 10.3006 10.3006 k = 0.7736-0.5810-1.1779 ( 4182 PWs) bands (ev): -8.3980 -8.3980 -8.3485 -8.3485 -7.0557 -7.0557 -6.8881 -6.8881 1.3888 1.3888 1.5392 1.5392 1.9964 1.9964 2.1814 2.1814 2.6246 2.6246 2.6756 2.6756 2.9858 2.9858 3.6854 3.6854 3.8959 3.8959 4.3021 4.3021 4.5601 4.5601 5.1955 5.1955 7.3745 7.3745 8.7559 8.7559 10.1549 10.1549 10.2609 10.2609 k = 0.7679-0.5669-1.1522 ( 4178 PWs) bands (ev): -8.4072 -8.4072 -8.3533 -8.3533 -7.0690 -7.0690 -6.8881 -6.8881 1.4036 1.4036 1.5468 1.5468 1.9703 1.9703 2.1328 2.1328 2.6469 2.6469 2.6941 2.6941 2.9710 2.9710 3.7027 3.7027 3.9225 3.9225 4.3065 4.3065 4.5516 4.5516 5.1833 5.1833 7.4326 7.4326 8.8221 8.8221 10.1401 10.1401 10.2206 10.2206 k = 0.7622-0.5527-1.1264 ( 4172 PWs) bands (ev): -8.4172 -8.4172 -8.3589 -8.3589 -7.0828 -7.0828 -6.8885 -6.8885 1.4208 1.4208 1.5537 1.5537 1.9469 1.9469 2.0836 2.0836 2.6690 2.6690 2.7142 2.7142 2.9541 2.9541 3.7182 3.7182 3.9491 3.9491 4.3121 4.3121 4.5376 4.5376 5.1732 5.1732 7.4951 7.4951 8.8930 8.8930 10.1236 10.1236 10.1811 10.1811 k = 0.7565-0.5386-1.1007 ( 4174 PWs) bands (ev): -8.4279 -8.4279 -8.3655 -8.3655 -7.0970 -7.0970 -6.8895 -6.8895 1.4400 1.4400 1.5597 1.5597 1.9266 1.9266 2.0352 2.0352 2.6890 2.6890 2.7371 2.7371 2.9355 2.9355 3.7315 3.7315 3.9758 3.9758 4.3183 4.3183 4.5179 4.5179 5.1659 5.1659 7.5613 7.5613 8.9679 8.9679 10.1034 10.1034 10.1455 10.1455 k = 0.7508-0.5245-1.0750 ( 4168 PWs) bands (ev): -8.4393 -8.4393 -8.3730 -8.3730 -7.1115 -7.1115 -6.8910 -6.8910 1.4606 1.4606 1.5642 1.5642 1.9097 1.9097 1.9892 1.9892 2.7060 2.7060 2.7629 2.7629 2.9154 2.9154 3.7424 3.7424 4.0024 4.0024 4.3249 4.3249 4.4924 4.4924 5.1615 5.1615 7.6306 7.6306 9.0460 9.0460 10.0747 10.0747 10.1199 10.1199 k = 0.7451-0.5104-1.0492 ( 4170 PWs) bands (ev): -8.4514 -8.4514 -8.3815 -8.3815 -7.1262 -7.1262 -6.8929 -6.8929 1.4812 1.4812 1.5670 1.5670 1.8968 1.8968 1.9471 1.9471 2.7206 2.7206 2.7905 2.7905 2.8941 2.8941 3.7508 3.7508 4.0287 4.0287 4.3316 4.3316 4.4615 4.4615 5.1603 5.1603 7.7021 7.7021 9.1263 9.1263 10.0384 10.0384 10.1044 10.1044 k = 0.7394-0.4962-1.0235 ( 4170 PWs) bands (ev): -8.4643 -8.4643 -8.3910 -8.3910 -7.1410 -7.1410 -6.8953 -6.8953 1.5003 1.5003 1.5676 1.5676 1.8877 1.8877 1.9116 1.9116 2.7336 2.7336 2.8183 2.8183 2.8725 2.8725 3.7567 3.7567 4.0548 4.0548 4.3381 4.3381 4.4257 4.4257 5.1621 5.1621 7.7747 7.7747 9.2077 9.2077 9.9997 9.9997 10.0948 10.0948 k = 0.7337-0.4821-0.9978 ( 4168 PWs) bands (ev): -8.4778 -8.4778 -8.4016 -8.4016 -7.1560 -7.1560 -6.8982 -6.8982 1.5152 1.5152 1.5659 1.5659 1.8782 1.8782 1.8901 1.8901 2.7457 2.7457 2.8365 2.8365 2.8597 2.8597 3.7601 3.7601 4.0802 4.0802 4.3443 4.3443 4.3858 4.3858 5.1668 5.1668 7.8473 7.8473 9.2886 9.2886 9.9610 9.9610 10.0896 10.0896 k = 0.7280-0.4680-0.9720 ( 4174 PWs) bands (ev): -8.4920 -8.4920 -8.4131 -8.4131 -7.1709 -7.1709 -6.9014 -6.9014 1.5226 1.5226 1.5619 1.5619 1.8660 1.8660 1.8880 1.8880 2.7570 2.7570 2.8194 2.8194 2.8808 2.8808 3.7611 3.7611 4.1049 4.1049 4.3394 4.3394 4.3536 4.3536 5.1739 5.1739 7.9187 7.9187 9.3674 9.3674 9.9232 9.9232 10.0880 10.0880 k = 0.7223-0.4539-0.9463 ( 4168 PWs) bands (ev): -8.5068 -8.5068 -8.4257 -8.4257 -7.1858 -7.1858 -6.9051 -6.9051 1.5199 1.5199 1.5561 1.5561 1.8663 1.8663 1.8927 1.8927 2.7657 2.7657 2.7979 2.7979 2.9069 2.9069 3.7601 3.7601 4.1285 4.1285 4.2950 4.2950 4.3585 4.3585 5.1830 5.1830 7.9875 7.9875 9.4420 9.4420 9.8868 9.8868 10.0890 10.0890 k = 0.7166-0.4397-0.9205 ( 4170 PWs) bands (ev): -8.5222 -8.5222 -8.4394 -8.4394 -7.2005 -7.2005 -6.9091 -6.9091 1.5067 1.5067 1.5489 1.5489 1.8808 1.8808 1.9020 1.9020 2.7572 2.7572 2.7925 2.7925 2.9316 2.9316 3.7574 3.7574 4.1502 4.1502 4.2479 4.2479 4.3654 4.3654 5.1938 5.1938 8.0525 8.0525 9.5103 9.5103 9.8523 9.8523 10.0908 10.0908 k = 0.7109-0.4256-0.8948 ( 4170 PWs) bands (ev): -8.5383 -8.5383 -8.4541 -8.4541 -7.2151 -7.2151 -6.9135 -6.9135 1.4854 1.4854 1.5409 1.5409 1.9037 1.9037 1.9188 1.9188 2.7319 2.7319 2.8039 2.8039 2.9536 2.9536 3.7534 3.7534 4.1664 4.1664 4.2038 4.2038 4.3730 4.3730 5.2058 5.2058 8.1127 8.1127 9.5696 9.5696 9.8205 9.8205 10.0908 10.0908 k = 0.7052-0.4115-0.8691 ( 4168 PWs) bands (ev): -8.5549 -8.5549 -8.4698 -8.4698 -7.2294 -7.2294 -6.9182 -6.9182 1.4592 1.4592 1.5326 1.5326 1.9216 1.9216 1.9529 1.9529 2.7027 2.7027 2.8194 2.8194 2.9721 2.9721 3.7487 3.7487 4.1430 4.1430 4.1977 4.1977 4.3816 4.3816 5.2187 5.2187 8.1670 8.1670 9.6168 9.6168 9.7928 9.7928 10.0863 10.0863 k = 0.6995-0.3974-0.8433 ( 4180 PWs) bands (ev): -8.5720 -8.5720 -8.4864 -8.4864 -7.2434 -7.2434 -6.9232 -6.9232 1.4305 1.4305 1.5243 1.5243 1.9374 1.9374 1.9982 1.9982 2.6716 2.6716 2.8376 2.8376 2.9860 2.9860 3.7439 3.7439 4.0973 4.0973 4.2131 4.2131 4.3911 4.3911 5.2322 5.2322 8.2149 8.2149 9.6469 9.6469 9.7727 9.7727 10.0756 10.0756 k = 0.6938-0.3832-0.8176 ( 4176 PWs) bands (ev): -8.5896 -8.5896 -8.5040 -8.5040 -7.2571 -7.2571 -6.9285 -6.9285 1.4012 1.4012 1.5165 1.5165 1.9534 1.9534 2.0498 2.0498 2.6390 2.6390 2.8584 2.8584 2.9945 2.9945 3.7394 3.7394 4.0517 4.0517 4.2284 4.2284 4.4017 4.4017 5.2462 5.2462 8.2560 8.2560 9.6546 9.6546 9.7652 9.7652 10.0584 10.0584 k = 0.6881-0.3691-0.7919 ( 4176 PWs) bands (ev): -8.6077 -8.6077 -8.5225 -8.5225 -7.2705 -7.2705 -6.9340 -6.9340 1.3723 1.3723 1.5096 1.5096 1.9697 1.9697 2.1059 2.1059 2.6050 2.6050 2.8818 2.8818 2.9970 2.9970 3.7356 3.7356 4.0088 4.0088 4.2424 4.2424 4.4133 4.4133 5.2603 5.2603 8.2905 8.2905 9.6421 9.6421 9.7681 9.7681 10.0353 10.0353 k = 0.6824-0.3550-0.7661 ( 4182 PWs) bands (ev): -8.6261 -8.6261 -8.5419 -8.5419 -7.2834 -7.2834 -6.9397 -6.9397 1.3446 1.3446 1.5037 1.5037 1.9858 1.9858 2.1656 2.1656 2.5698 2.5698 2.9075 2.9075 2.9932 2.9932 3.7320 3.7320 3.9703 3.9703 4.2552 4.2552 4.4254 4.4254 5.2744 5.2744 8.3186 8.3186 9.6191 9.6191 9.7724 9.7724 10.0070 10.0070 k = 0.6767-0.3408-0.7404 ( 4184 PWs) bands (ev): -8.6449 -8.6449 -8.5620 -8.5620 -7.2960 -7.2960 -6.9456 -6.9456 1.3187 1.3187 1.4993 1.4993 2.0015 2.0015 2.2280 2.2280 2.5335 2.5335 2.9335 2.9335 2.9853 2.9853 3.7274 3.7274 3.9384 3.9384 4.2670 4.2670 4.4378 4.4378 5.2885 5.2885 8.3409 8.3409 9.5914 9.5914 9.7734 9.7734 9.9744 9.9744 k = 0.6710-0.3267-0.7147 ( 4196 PWs) bands (ev): -8.6639 -8.6639 -8.5828 -8.5828 -7.3081 -7.3081 -6.9516 -6.9516 1.2949 1.2949 1.4963 1.4963 2.0166 2.0166 2.2922 2.2922 2.4960 2.4960 2.9448 2.9448 2.9885 2.9885 3.7193 3.7193 3.9161 3.9161 4.2781 4.2781 4.4501 4.4501 5.3024 5.3024 8.3580 8.3580 9.5611 9.5611 9.7703 9.7703 9.9380 9.9380 k = 0.6653-0.3126-0.6889 ( 4196 PWs) bands (ev): -8.6832 -8.6832 -8.6042 -8.6042 -7.3197 -7.3197 -6.9579 -6.9579 1.2735 1.2735 1.4950 1.4950 2.0307 2.0307 2.3574 2.3574 2.4578 2.4578 2.9273 2.9273 3.0177 3.0177 3.7056 3.7056 3.9056 3.9056 4.2890 4.2890 4.4620 4.4620 5.3162 5.3162 8.3707 8.3707 9.5288 9.5288 9.7635 9.7635 9.8984 9.8984 k = 0.6596-0.2985-0.6632 ( 4182 PWs) bands (ev): -8.7027 -8.7027 -8.6261 -8.6261 -7.3309 -7.3309 -6.9642 -6.9642 1.2546 1.2546 1.4954 1.4954 2.0440 2.0440 2.4146 2.4146 2.4267 2.4267 2.8990 2.8990 3.0559 3.0559 3.6858 3.6858 3.9072 3.9072 4.2997 4.2997 4.4730 4.4730 5.3297 5.3297 8.3797 8.3797 9.4945 9.4945 9.7539 9.7539 9.8561 9.8561 k = 0.6539-0.2843-0.6374 ( 4178 PWs) bands (ev): -8.7222 -8.7222 -8.6485 -8.6485 -7.3417 -7.3417 -6.9706 -6.9706 1.2384 1.2384 1.4977 1.4977 2.0561 2.0561 2.3784 2.3784 2.4867 2.4867 2.8661 2.8661 3.0985 3.0985 3.6620 3.6620 3.9189 3.9189 4.3106 4.3106 4.4829 4.4829 5.3430 5.3430 8.3857 8.3857 9.4582 9.4582 9.7422 9.7422 9.8118 9.8118 k = 0.6482-0.2702-0.6117 ( 4176 PWs) bands (ev): -8.7418 -8.7418 -8.6712 -8.6712 -7.3520 -7.3520 -6.9771 -6.9771 1.2251 1.2251 1.5018 1.5018 2.0671 2.0671 2.3384 2.3384 2.5455 2.5455 2.8323 2.8323 3.1444 3.1444 3.6369 3.6369 3.9379 3.9379 4.3218 4.3218 4.4915 4.4915 5.3561 5.3561 8.3895 8.3895 9.4198 9.4198 9.7280 9.7280 9.7668 9.7668 k = 0.6425-0.2561-0.5860 ( 4180 PWs) bands (ev): -8.7613 -8.7613 -8.6942 -8.6942 -7.3618 -7.3618 -6.9837 -6.9837 1.2146 1.2146 1.5078 1.5078 2.0770 2.0770 2.2982 2.2982 2.5938 2.5938 2.8033 2.8033 3.1932 3.1932 3.6131 3.6131 3.9620 3.9620 4.3333 4.3333 4.4987 4.4987 5.3692 5.3692 8.3915 8.3915 9.3795 9.3795 9.7040 9.7040 9.7294 9.7294 k = 0.6368-0.2420-0.5602 ( 4194 PWs) bands (ev): -8.7808 -8.7808 -8.7173 -8.7173 -7.3712 -7.3712 -6.9903 -6.9903 1.2070 1.2070 1.5157 1.5157 2.0858 2.0858 2.2581 2.2581 2.6191 2.6191 2.7909 2.7909 3.2446 3.2446 3.5930 3.5930 3.9894 3.9894 4.3452 4.3452 4.5044 4.5044 5.3821 5.3821 8.3923 8.3923 9.3371 9.3371 9.6601 9.6601 9.7106 9.7106 k = 0.6311-0.2278-0.5345 ( 4196 PWs) bands (ev): -8.8001 -8.8001 -8.7404 -8.7404 -7.3802 -7.3802 -6.9968 -6.9968 1.2024 1.2024 1.5255 1.5255 2.0933 2.0933 2.2183 2.2183 2.6108 2.6108 2.8041 2.8041 3.2981 3.2981 3.5793 3.5793 4.0191 4.0191 4.3574 4.3574 4.5085 4.5085 5.3951 5.3951 8.3922 8.3922 9.2928 9.2928 9.6106 9.6106 9.6966 9.6966 k = 0.6254-0.2137-0.5088 ( 4200 PWs) bands (ev): -8.8192 -8.8192 -8.7634 -8.7634 -7.3887 -7.3887 -7.0034 -7.0034 1.2008 1.2008 1.5371 1.5371 2.0993 2.0993 2.1796 2.1796 2.5795 2.5795 2.8303 2.8303 3.3534 3.3534 3.5745 3.5745 4.0501 4.0501 4.3697 4.3697 4.5113 4.5113 5.4081 5.4081 8.3917 8.3917 9.2469 9.2469 9.5597 9.5597 9.6837 9.6837 k = 0.6197-0.1996-0.4830 ( 4200 PWs) bands (ev): -8.8380 -8.8380 -8.7863 -8.7863 -7.3968 -7.3968 -7.0099 -7.0099 1.2022 1.2022 1.5505 1.5505 2.1015 2.1015 2.1443 2.1443 2.5386 2.5386 2.8543 2.8543 3.4102 3.4102 3.5812 3.5812 4.0819 4.0819 4.3819 4.3819 4.5129 4.5129 5.4212 5.4212 8.3910 8.3910 9.1994 9.1994 9.5085 9.5085 9.6713 9.6713 k = 0.6140-0.1855-0.4573 ( 4198 PWs) bands (ev): -8.8564 -8.8564 -8.8089 -8.8089 -7.4045 -7.4045 -7.0163 -7.0163 1.2065 1.2065 1.5655 1.5655 2.0878 2.0878 2.1247 2.1247 2.4939 2.4939 2.8685 2.8685 3.4681 3.4681 3.6012 3.6012 4.1139 4.1139 4.3936 4.3936 4.5137 4.5137 5.4345 5.4345 8.3904 8.3904 9.1507 9.1507 9.4576 9.4576 9.6591 9.6591 k = 0.6083-0.1713-0.4315 ( 4198 PWs) bands (ev): -8.8744 -8.8744 -8.8311 -8.8311 -7.4117 -7.4117 -7.0227 -7.0227 1.2138 1.2138 1.5820 1.5820 2.0558 2.0558 2.1237 2.1237 2.4481 2.4481 2.8704 2.8704 3.5267 3.5267 3.6346 3.6346 4.1456 4.1456 4.4043 4.4043 4.5144 4.5144 5.4480 5.4480 8.3899 8.3899 9.1009 9.1009 9.4075 9.4075 9.6470 9.6470 k = 0.6026-0.1572-0.4058 ( 4204 PWs) bands (ev): -8.8919 -8.8919 -8.8528 -8.8528 -7.4186 -7.4186 -7.0289 -7.0289 1.2240 1.2240 1.6000 1.6000 2.0207 2.0207 2.1262 2.1262 2.4024 2.4024 2.8603 2.8603 3.5855 3.5855 3.6803 3.6803 4.1767 4.1767 4.4132 4.4132 4.5157 4.5157 5.4617 5.4617 8.3898 8.3898 9.0504 9.0504 9.3587 9.3587 9.6350 9.6350 k = 0.5969-0.1431-0.3801 ( 4208 PWs) bands (ev): -8.9089 -8.9089 -8.8740 -8.8740 -7.4251 -7.4251 -7.0350 -7.0350 1.2370 1.2370 1.6193 1.6193 1.9859 1.9859 2.1290 2.1290 2.3574 2.3574 2.8397 2.8397 3.6439 3.6439 3.7359 3.7359 4.2068 4.2068 4.4193 4.4193 4.5187 4.5187 5.4756 5.4756 8.3900 8.3900 8.9993 8.9993 9.3116 9.3116 9.6229 9.6229 k = 0.5912-0.1290-0.3543 ( 4198 PWs) bands (ev): -8.9253 -8.9253 -8.8945 -8.8945 -7.4312 -7.4312 -7.0409 -7.0409 1.2528 1.2528 1.6396 1.6396 1.9524 1.9524 2.1314 2.1314 2.3138 2.3138 2.8108 2.8108 3.7012 3.7012 3.7992 3.7992 4.2357 4.2357 4.4222 4.4222 4.5242 4.5242 5.4897 5.4897 8.3906 8.3906 8.9479 8.9479 9.2667 9.2667 9.6107 9.6107 k = 0.5855-0.1148-0.3286 ( 4194 PWs) bands (ev): -8.9410 -8.9410 -8.9142 -8.9142 -7.4369 -7.4369 -7.0466 -7.0466 1.2712 1.2712 1.6606 1.6606 1.9204 1.9204 2.1333 2.1333 2.2719 2.2719 2.7756 2.7756 3.7569 3.7569 3.8676 3.8676 4.2631 4.2631 4.4219 4.4219 4.5324 4.5324 5.5040 5.5040 8.3916 8.3916 8.8966 8.8966 9.2245 9.2245 9.5984 9.5984 k = 0.5798-0.1007-0.3029 ( 4194 PWs) bands (ev): -8.9560 -8.9560 -8.9330 -8.9330 -7.4423 -7.4423 -7.0521 -7.0521 1.2921 1.2921 1.6819 1.6819 1.8905 1.8905 2.1347 2.1347 2.2319 2.2319 2.7356 2.7356 3.8104 3.8104 3.9391 3.9391 4.2887 4.2887 4.4193 4.4193 4.5429 4.5429 5.5183 5.5183 8.3928 8.3928 8.8455 8.8455 9.1855 9.1855 9.5858 9.5858 k = 0.5741-0.0866-0.2771 ( 4194 PWs) bands (ev): -8.9702 -8.9702 -8.9509 -8.9509 -7.4473 -7.4473 -7.0573 -7.0573 1.3154 1.3154 1.7030 1.7030 1.8632 1.8632 2.1353 2.1353 2.1942 2.1942 2.6922 2.6922 3.8611 3.8611 4.0120 4.0120 4.3122 4.3122 4.4158 4.4158 4.5549 4.5549 5.5324 5.5324 8.3941 8.3941 8.7952 8.7952 9.1502 9.1502 9.5731 9.5731 k = 0.5684-0.0725-0.2514 ( 4192 PWs) bands (ev): -8.9836 -8.9836 -8.9678 -8.9678 -7.4519 -7.4519 -7.0623 -7.0623 1.3410 1.3410 1.7224 1.7224 1.8396 1.8396 2.1345 2.1345 2.1597 2.1597 2.6462 2.6462 3.9082 3.9082 4.0846 4.0846 4.3329 4.3329 4.4132 4.4132 4.5679 4.5679 5.5464 5.5464 8.3954 8.3954 8.7458 8.7458 9.1191 9.1191 9.5603 9.5603 k = 0.5627-0.0583-0.2257 ( 4188 PWs) bands (ev): -8.9961 -8.9961 -8.9837 -8.9837 -7.4561 -7.4561 -7.0669 -7.0669 1.3686 1.3686 1.7372 1.7372 1.8227 1.8227 2.1211 2.1211 2.1398 2.1398 2.5987 2.5987 3.9510 3.9510 4.1555 4.1555 4.3501 4.3501 4.4137 4.4137 4.5813 4.5813 5.5599 5.5599 8.3964 8.3964 8.6978 8.6978 9.0926 9.0926 9.5474 9.5474 k = 0.5570-0.0442-0.1999 ( 4190 PWs) bands (ev): -9.0077 -9.0077 -8.9983 -8.9983 -7.4600 -7.4600 -7.0713 -7.0713 1.3979 1.3979 1.7415 1.7415 1.8180 1.8180 2.0923 2.0923 2.1373 2.1373 2.5501 2.5501 3.9885 3.9885 4.2227 4.2227 4.3631 4.3631 4.4194 4.4194 4.5948 4.5948 5.5729 5.5729 8.3970 8.3970 8.6516 8.6516 9.0711 9.0711 9.5346 9.5346 k = 0.5513-0.0301-0.1742 ( 4188 PWs) bands (ev): -9.0184 -9.0184 -9.0117 -9.0117 -7.4635 -7.4635 -7.0753 -7.0753 1.4287 1.4287 1.7337 1.7337 1.8271 1.8271 2.0647 2.0647 2.1358 2.1358 2.5013 2.5013 4.0202 4.0202 4.2833 4.2833 4.3745 4.3745 4.4310 4.4310 4.6081 4.6081 5.5850 5.5850 8.3970 8.3970 8.6078 8.6078 9.0550 9.0550 9.5219 9.5219 k = 0.5456-0.0159-0.1484 ( 4188 PWs) bands (ev): -9.0281 -9.0281 -9.0237 -9.0237 -7.4666 -7.4666 -7.0789 -7.0789 1.4606 1.4606 1.7202 1.7202 1.8433 1.8433 2.0395 2.0395 2.1341 2.1341 2.4528 2.4528 4.0454 4.0454 4.3303 4.3303 4.3910 4.3910 4.4477 4.4477 4.6211 4.6211 5.5962 5.5962 8.3962 8.3962 8.5668 8.5668 9.0444 9.0444 9.5094 9.5094 k = 0.5399-0.0018-0.1227 ( 4190 PWs) bands (ev): -9.0371 -9.0371 -9.0342 -9.0342 -7.4694 -7.4694 -7.0822 -7.0822 1.4931 1.4931 1.7057 1.7057 1.8615 1.8615 2.0170 2.0170 2.1321 2.1321 2.4054 2.4054 4.0641 4.0641 4.3566 4.3566 4.4175 4.4175 4.4713 4.4713 4.6338 4.6338 5.6063 5.6063 8.3945 8.3945 8.5293 8.5293 9.0393 9.0393 9.4974 9.4974 k = 0.5342 0.0123-0.0970 ( 4194 PWs) bands (ev): -9.0456 -9.0456 -9.0427 -9.0427 -7.4718 -7.4718 -7.0850 -7.0850 1.5255 1.5255 1.6921 1.6921 1.8796 1.8796 1.9974 1.9974 2.1297 2.1297 2.3598 2.3598 4.0768 4.0768 4.3707 4.3707 4.4418 4.4418 4.5032 4.5032 4.6464 4.6464 5.6151 5.6151 8.3918 8.3918 8.4959 8.4959 9.0394 9.0394 9.4858 9.4858 k = 0.5285 0.0264-0.0712 ( 4194 PWs) bands (ev): -9.0533 -9.0533 -9.0495 -9.0495 -7.4739 -7.4739 -7.0875 -7.0875 1.5570 1.5570 1.6801 1.6801 1.8964 1.8964 1.9807 1.9807 2.1271 2.1271 2.3170 2.3170 4.0847 4.0847 4.3814 4.3814 4.4591 4.4591 4.5377 4.5377 4.6592 4.6592 5.6226 5.6226 8.3881 8.3881 8.4674 8.4674 9.0442 9.0442 9.4745 9.4745 k = 0.5228 0.0406-0.0455 ( 4192 PWs) bands (ev): -9.0599 -9.0599 -9.0549 -9.0549 -7.4755 -7.4755 -7.0895 -7.0895 1.5864 1.5864 1.6701 1.6701 1.9113 1.9113 1.9670 1.9670 2.1244 2.1244 2.2783 2.2783 4.0890 4.0890 4.3905 4.3905 4.4719 4.4719 4.5678 4.5678 4.6721 4.6721 5.6287 5.6287 8.3832 8.3832 8.4447 8.4447 9.0525 9.0525 9.4632 9.4632 k = 0.5171 0.0547-0.0198 ( 4188 PWs) bands (ev): -9.0651 -9.0651 -9.0590 -9.0590 -7.4768 -7.4768 -7.0911 -7.0911 1.6122 1.6122 1.6623 1.6623 1.9234 1.9234 1.9565 1.9565 2.1219 2.1219 2.2450 2.2450 4.0909 4.0909 4.3981 4.3981 4.4817 4.4817 4.5905 4.5905 4.6850 4.6850 5.6334 5.6334 8.3773 8.3773 8.4282 8.4282 9.0630 9.0630 9.4510 9.4510 k = 0.5114 0.0688 0.0060 ( 4188 PWs) bands (ev): -9.0688 -9.0688 -9.0620 -9.0620 -7.4778 -7.4778 -7.0922 -7.0922 1.6325 1.6325 1.6570 1.6570 1.9321 1.9321 1.9494 1.9494 2.1198 2.1198 2.2192 2.2192 4.0915 4.0915 4.4038 4.4038 4.4888 4.4888 4.6055 4.6055 4.6963 4.6963 5.6367 5.6367 8.3712 8.3712 8.4178 8.4178 9.0734 9.0734 9.4378 9.4378 k = 0.5057 0.0829 0.0317 ( 4194 PWs) bands (ev): -9.0710 -9.0710 -9.0638 -9.0638 -7.4783 -7.4783 -7.0929 -7.0929 1.6443 1.6443 1.6552 1.6552 1.9360 1.9360 1.9466 1.9466 2.1184 2.1184 2.2026 2.2026 4.0916 4.0916 4.4073 4.4073 4.4931 4.4931 4.6138 4.6138 4.7042 4.7042 5.6387 5.6387 8.3666 8.3666 8.4123 8.4123 9.0813 9.0813 9.4264 9.4264 k = 0.5000 0.0971 0.0574 ( 4198 PWs) bands (ev): -9.0718 -9.0718 -9.0644 -9.0644 -7.4785 -7.4785 -7.0931 -7.0931 1.6469 1.6469 1.6562 1.6562 1.9366 1.9366 1.9464 1.9464 2.1179 2.1179 2.1969 2.1969 4.0916 4.0916 4.4084 4.4084 4.4946 4.4946 4.6164 4.6164 4.7070 4.7070 5.6394 5.6394 8.3649 8.3649 8.4106 8.4106 9.0843 9.0843 9.4218 9.4218 k = 0.5000 0.0971 0.0574 ( 4198 PWs) bands (ev): -9.0718 -9.0718 -9.0644 -9.0644 -7.4785 -7.4785 -7.0931 -7.0931 1.6469 1.6469 1.6562 1.6562 1.9366 1.9366 1.9464 1.9464 2.1179 2.1179 2.1969 2.1969 4.0916 4.0916 4.4084 4.4084 4.4946 4.4946 4.6164 4.6164 4.7070 4.7070 5.6394 5.6394 8.3649 8.3649 8.4106 8.4106 9.0843 9.0843 9.4218 9.4218 k = 0.4722 0.0917 0.0543 ( 4192 PWs) bands (ev): -9.0824 -9.0824 -9.0535 -9.0535 -7.4792 -7.4792 -7.0927 -7.0927 1.6469 1.6469 1.6562 1.6562 1.9366 1.9366 1.9465 1.9465 2.1012 2.1012 2.2157 2.2157 4.0873 4.0873 4.4088 4.4088 4.4950 4.4950 4.6159 4.6159 4.7066 4.7066 5.6420 5.6420 8.3648 8.3648 8.4105 8.4105 9.0846 9.0846 9.4221 9.4221 k = 0.4444 0.0863 0.0511 ( 4198 PWs) bands (ev): -9.0957 -9.0957 -9.0395 -9.0395 -7.4812 -7.4812 -7.0915 -7.0915 1.6468 1.6468 1.6560 1.6560 1.9368 1.9368 1.9466 1.9466 2.0698 2.0698 2.2536 2.2536 4.0745 4.0745 4.4099 4.4099 4.4961 4.4961 4.6145 4.6145 4.7053 4.7053 5.6499 5.6499 8.3645 8.3645 8.4102 8.4102 9.0855 9.0855 9.4231 9.4231 k = 0.4167 0.0809 0.0479 ( 4195 PWs) bands (ev): -9.1087 -9.1087 -9.0253 -9.0253 -7.4844 -7.4844 -7.0895 -7.0895 1.6466 1.6466 1.6558 1.6558 1.9370 1.9370 1.9467 1.9467 2.0367 2.0367 2.2975 2.2975 4.0537 4.0537 4.4116 4.4116 4.4979 4.4979 4.6122 4.6122 4.7032 4.7032 5.6625 5.6625 8.3640 8.3640 8.4097 8.4097 9.0870 9.0870 9.4246 9.4246 k = 0.3889 0.0755 0.0447 ( 4195 PWs) bands (ev): -9.1212 -9.1212 -9.0112 -9.0112 -7.4887 -7.4887 -7.0869 -7.0869 1.6463 1.6463 1.6556 1.6556 1.9373 1.9373 1.9469 1.9469 2.0046 2.0046 2.3447 2.3447 4.0253 4.0253 4.4141 4.4141 4.5005 4.5005 4.6091 4.6091 4.7003 4.7003 5.6794 5.6794 8.3634 8.3634 8.4091 8.4091 9.0890 9.0890 9.4266 9.4266 k = 0.3611 0.0701 0.0415 ( 4209 PWs) bands (ev): -9.1332 -9.1332 -8.9972 -8.9972 -7.4940 -7.4940 -7.0838 -7.0838 1.6459 1.6459 1.6553 1.6553 1.9377 1.9377 1.9466 1.9466 1.9746 1.9746 2.3945 2.3945 3.9901 3.9901 4.4172 4.4172 4.5037 4.5037 4.6051 4.6051 4.6966 4.6966 5.6996 5.6996 8.3626 8.3626 8.4082 8.4082 9.0915 9.0916 9.4292 9.4292 k = 0.3333 0.0647 0.0383 ( 4197 PWs) bands (ev): -9.1446 -9.1446 -8.9835 -8.9835 -7.5000 -7.5000 -7.0802 -7.0802 1.6455 1.6455 1.6549 1.6549 1.9381 1.9381 1.9406 1.9406 1.9524 1.9524 2.4464 2.4464 3.9488 3.9488 4.4210 4.4210 4.5076 4.5076 4.6005 4.6005 4.6921 4.6921 5.7224 5.7224 8.3617 8.3617 8.4073 8.4073 9.0945 9.0945 9.4321 9.4321 k = 0.3056 0.0593 0.0351 ( 4206 PWs) bands (ev): -9.1552 -9.1552 -8.9702 -8.9702 -7.5066 -7.5066 -7.0764 -7.0764 1.6450 1.6450 1.6545 1.6545 1.9172 1.9172 1.9386 1.9386 1.9498 1.9498 2.5002 2.5002 3.9022 3.9022 4.4255 4.4255 4.5122 4.5122 4.5952 4.5952 4.6869 4.6869 5.7469 5.7469 8.3607 8.3607 8.4063 8.4063 9.0977 9.0977 9.4353 9.4353 k = 0.2778 0.0539 0.0319 ( 4200 PWs) bands (ev): -9.1651 -9.1651 -8.9575 -8.9575 -7.5135 -7.5135 -7.0724 -7.0724 1.6445 1.6445 1.6541 1.6541 1.8934 1.8934 1.9391 1.9391 1.9499 1.9499 2.5559 2.5559 3.8511 3.8511 4.4305 4.4305 4.5175 4.5175 4.5892 4.5892 4.6811 4.6811 5.7722 5.7722 8.3597 8.3597 8.4052 8.4052 9.1012 9.1012 9.4387 9.4387 k = 0.2500 0.0485 0.0287 ( 4191 PWs) bands (ev): -9.1743 -9.1743 -8.9455 -8.9455 -7.5205 -7.5205 -7.0684 -7.0684 1.6440 1.6440 1.6536 1.6536 1.8715 1.8715 1.9396 1.9396 1.9503 1.9503 2.6131 2.6131 3.7963 3.7963 4.4361 4.4361 4.5232 4.5232 4.5827 4.5827 4.6747 4.6747 5.7976 5.7976 8.3586 8.3586 8.4041 8.4041 9.1049 9.1049 9.4423 9.4423 k = 0.2222 0.0431 0.0255 ( 4194 PWs) bands (ev): -9.1825 -9.1825 -8.9342 -8.9342 -7.5275 -7.5275 -7.0645 -7.0645 1.6435 1.6435 1.6532 1.6532 1.8518 1.8518 1.9401 1.9401 1.9508 1.9508 2.6718 2.6718 3.7385 3.7385 4.4422 4.4422 4.5296 4.5296 4.5757 4.5757 4.6677 4.6677 5.8223 5.8223 8.3575 8.3575 8.4030 8.4030 9.1086 9.1086 9.4458 9.4458 k = 0.1944 0.0377 0.0223 ( 4194 PWs) bands (ev): -9.1899 -9.1899 -8.9240 -8.9240 -7.5342 -7.5342 -7.0609 -7.0609 1.6430 1.6430 1.6528 1.6528 1.8344 1.8344 1.9406 1.9406 1.9513 1.9513 2.7318 2.7318 3.6782 3.6782 4.4489 4.4489 4.5364 4.5364 4.5682 4.5682 4.6603 4.6603 5.8456 5.8456 8.3565 8.3565 8.4019 8.4019 9.1122 9.1122 9.4492 9.4492 k = 0.1667 0.0324 0.0191 ( 4218 PWs) bands (ev): -9.1964 -9.1964 -8.9148 -8.9148 -7.5404 -7.5404 -7.0575 -7.0575 1.6425 1.6425 1.6524 1.6524 1.8193 1.8193 1.9411 1.9411 1.9518 1.9518 2.7928 2.7928 3.6162 3.6162 4.4559 4.4559 4.5436 4.5436 4.5605 4.5605 4.6525 4.6525 5.8670 5.8670 8.3555 8.3555 8.4009 8.4009 9.1156 9.1156 9.4524 9.4524 k = 0.1389 0.0270 0.0160 ( 4218 PWs) bands (ev): -9.2019 -9.2019 -8.9068 -8.9068 -7.5460 -7.5460 -7.0545 -7.0545 1.6421 1.6421 1.6520 1.6520 1.8065 1.8065 1.9415 1.9415 1.9522 1.9522 2.8544 2.8544 3.5532 3.5532 4.4633 4.4633 4.5512 4.5512 4.5524 4.5524 4.6444 4.6444 5.8860 5.8860 8.3547 8.3547 8.4000 8.4000 9.1187 9.1187 9.4553 9.4553 k = 0.1111 0.0216 0.0128 ( 4230 PWs) bands (ev): -9.2065 -9.2065 -8.9001 -8.9001 -7.5508 -7.5508 -7.0520 -7.0520 1.6417 1.6417 1.6517 1.6517 1.7961 1.7961 1.9419 1.9419 1.9526 1.9526 2.9161 2.9161 3.4900 3.4900 4.4709 4.4709 4.5442 4.5442 4.5589 4.5589 4.6362 4.6362 5.9021 5.9021 8.3539 8.3539 8.3992 8.3992 9.1214 9.1214 9.4578 9.4578 k = 0.0833 0.0162 0.0096 ( 4230 PWs) bands (ev): -9.2101 -9.2101 -8.8948 -8.8948 -7.5547 -7.5547 -7.0500 -7.0500 1.6414 1.6414 1.6515 1.6515 1.7879 1.7879 1.9422 1.9422 1.9529 1.9529 2.9770 2.9770 3.4278 3.4278 4.4787 4.4787 4.5360 4.5360 4.5668 4.5668 4.6280 4.6280 5.9150 5.9150 8.3533 8.3533 8.3986 8.3986 9.1236 9.1236 9.4598 9.4598 k = 0.0556 0.0108 0.0064 ( 4227 PWs) bands (ev): -9.2126 -9.2126 -8.8909 -8.8909 -7.5575 -7.5575 -7.0485 -7.0485 1.6411 1.6411 1.6513 1.6513 1.7821 1.7821 1.9424 1.9424 1.9531 1.9531 3.0345 3.0345 3.3691 3.3691 4.4863 4.4863 4.5281 4.5281 4.5742 4.5742 4.6203 4.6203 5.9244 5.9244 8.3529 8.3529 8.3982 8.3982 9.1252 9.1252 9.4613 9.4613 k = 0.0278 0.0054 0.0032 ( 4230 PWs) bands (ev): -9.2141 -9.2141 -8.8886 -8.8886 -7.5592 -7.5592 -7.0476 -7.0476 1.6410 1.6410 1.6512 1.6512 1.7787 1.7787 1.9425 1.9425 1.9532 1.9532 3.0824 3.0824 3.3206 3.3206 4.4928 4.4928 4.5213 4.5213 4.5804 4.5804 4.6139 4.6139 5.9301 5.9301 8.3526 8.3526 8.3979 8.3979 9.1262 9.1262 9.4622 9.4622 k = 0.0000 0.0000 0.0000 ( 4233 PWs) bands (ev): -9.2147 -9.2147 -8.8878 -8.8878 -7.5598 -7.5598 -7.0473 -7.0473 1.6409 1.6409 1.6511 1.6511 1.7775 1.7775 1.9425 1.9425 1.9533 1.9533 3.1036 3.1036 3.2991 3.2991 4.4959 4.4959 4.5182 4.5182 4.5831 4.5831 4.6112 4.6112 5.9320 5.9320 8.3525 8.3525 8.3978 8.3978 9.1265 9.1265 9.4625 9.4625 k = 0.0000 0.0000 0.0000 ( 4233 PWs) bands (ev): -9.2147 -9.2147 -8.8878 -8.8878 -7.5598 -7.5598 -7.0473 -7.0473 1.6409 1.6409 1.6511 1.6511 1.7775 1.7775 1.9425 1.9425 1.9533 1.9533 3.1036 3.1036 3.2991 3.2991 4.4959 4.4959 4.5182 4.5182 4.5831 4.5831 4.6112 4.6112 5.9320 5.9320 8.3525 8.3525 8.3978 8.3978 9.1265 9.1265 9.4625 9.4625 k = 0.0057-0.0142-0.0258 ( 4231 PWs) bands (ev): -9.2139 -9.2139 -8.8873 -8.8873 -7.5595 -7.5595 -7.0472 -7.0472 1.6408 1.6408 1.6513 1.6513 1.7738 1.7738 1.9444 1.9444 1.9550 1.9550 3.1042 3.1042 3.3013 3.3013 4.4930 4.4930 4.5154 4.5154 4.5822 4.5822 4.6103 4.6103 5.9301 5.9301 8.3545 8.3545 8.3997 8.3997 9.1236 9.1236 9.4666 9.4666 k = 0.0114-0.0284-0.0517 ( 4231 PWs) bands (ev): -9.2117 -9.2117 -8.8855 -8.8855 -7.5586 -7.5586 -7.0467 -7.0467 1.6394 1.6394 1.6529 1.6529 1.7635 1.7635 1.9496 1.9496 1.9598 1.9598 3.1061 3.1061 3.3077 3.3077 4.4841 4.4841 4.5074 4.5074 4.5794 4.5794 4.6077 4.6077 5.9242 5.9242 8.3597 8.3597 8.4058 8.4058 9.1155 9.1155 9.4769 9.4769 k = 0.0172-0.0425-0.0775 ( 4227 PWs) bands (ev): -9.2079 -9.2079 -8.8827 -8.8827 -7.5571 -7.5571 -7.0460 -7.0460 1.6351 1.6351 1.6574 1.6574 1.7478 1.7478 1.9575 1.9575 1.9673 1.9673 3.1091 3.1091 3.3183 3.3183 4.4691 4.4691 4.4945 4.4945 4.5750 4.5750 4.6033 4.6033 5.9146 5.9146 8.3667 8.3667 8.4173 8.4173 9.1045 9.1045 9.4887 9.4887 k = 0.0229-0.0567-0.1034 ( 4225 PWs) bands (ev): -9.2027 -9.2027 -8.8787 -8.8787 -7.5550 -7.5550 -7.0449 -7.0449 1.6284 1.6284 1.6644 1.6644 1.7284 1.7284 1.9673 1.9673 1.9771 1.9771 3.1128 3.1128 3.3327 3.3327 4.4476 4.4476 4.4774 4.4774 4.5689 4.5689 4.5973 4.5973 5.9015 5.9015 8.3738 8.3738 8.4353 8.4353 9.0927 9.0927 9.4991 9.4991 k = 0.0286-0.0709-0.1292 ( 4223 PWs) bands (ev): -9.1960 -9.1960 -8.8737 -8.8737 -7.5524 -7.5524 -7.0436 -7.0436 1.6198 1.6198 1.6720 1.6720 1.7079 1.7079 1.9774 1.9774 1.9900 1.9900 3.1167 3.1167 3.3508 3.3508 4.4198 4.4198 4.4569 4.4569 4.5613 4.5613 4.5896 4.5896 5.8852 5.8852 8.3801 8.3801 8.4599 8.4599 9.0822 9.0822 9.5082 9.5082 k = 0.0343-0.0851-0.1550 ( 4221 PWs) bands (ev): -9.1879 -9.1879 -8.8676 -8.8676 -7.5491 -7.5491 -7.0420 -7.0420 1.6096 1.6096 1.6690 1.6690 1.6983 1.6983 1.9864 1.9864 2.0065 2.0065 3.1204 3.1204 3.3722 3.3722 4.3858 4.3858 4.4336 4.4336 4.5521 4.5521 4.5804 4.5804 5.8660 5.8660 8.3855 8.3855 8.4905 8.4905 9.0744 9.0744 9.5168 9.5168 k = 0.0401-0.0993-0.1809 ( 4219 PWs) bands (ev): -9.1783 -9.1783 -8.8604 -8.8604 -7.5453 -7.5453 -7.0400 -7.0400 1.5983 1.5983 1.6471 1.6471 1.7084 1.7084 1.9944 1.9944 2.0266 2.0266 3.1231 3.1231 3.3965 3.3965 4.3460 4.3460 4.4082 4.4082 4.5413 4.5413 4.5698 4.5698 5.8444 5.8444 8.3897 8.3897 8.5263 8.5263 9.0705 9.0705 9.5252 9.5252 k = 0.0458-0.1135-0.2067 ( 4199 PWs) bands (ev): -9.1674 -9.1674 -8.8522 -8.8522 -7.5409 -7.5409 -7.0379 -7.0379 1.5862 1.5862 1.6205 1.6205 1.7245 1.7245 2.0013 2.0013 2.0499 2.0499 3.1241 3.1241 3.4232 3.4232 4.3009 4.3009 4.3814 4.3814 4.5288 4.5288 4.5578 4.5578 5.8207 5.8207 8.3927 8.3927 8.5665 8.5665 9.0711 9.0711 9.5338 9.5338 k = 0.0515-0.1276-0.2325 ( 4187 PWs) bands (ev): -9.1552 -9.1552 -8.8430 -8.8430 -7.5360 -7.5360 -7.0354 -7.0354 1.5733 1.5733 1.5930 1.5930 1.7434 1.7434 2.0073 2.0073 2.0762 2.0762 3.1228 3.1228 3.4521 3.4521 4.2510 4.2510 4.3542 4.3542 4.5148 4.5148 4.5446 4.5446 5.7953 5.7953 8.3944 8.3944 8.6103 8.6103 9.0769 9.0769 9.5427 9.5427 k = 0.0572-0.1418-0.2584 ( 4183 PWs) bands (ev): -9.1417 -9.1417 -8.8329 -8.8329 -7.5305 -7.5305 -7.0327 -7.0327 1.5587 1.5587 1.5667 1.5667 1.7645 1.7645 2.0126 2.0126 2.1053 2.1053 3.1181 3.1181 3.4826 3.4826 4.1966 4.1966 4.3275 4.3275 4.4992 4.4992 4.5303 4.5303 5.7686 5.7686 8.3945 8.3945 8.6572 8.6572 9.0880 9.0880 9.5519 9.5519 k = 0.0629-0.1560-0.2842 ( 4175 PWs) bands (ev): -9.1270 -9.1270 -8.8218 -8.8218 -7.5245 -7.5245 -7.0298 -7.0298 1.5349 1.5349 1.5499 1.5499 1.7875 1.7875 2.0171 2.0171 2.1373 2.1373 3.1095 3.1095 3.5145 3.5145 4.1385 4.1385 4.3020 4.3020 4.4820 4.4820 4.5151 4.5151 5.7408 5.7408 8.3932 8.3932 8.7066 8.7066 9.1045 9.1045 9.5615 9.5615 k = 0.0687-0.1702-0.3101 ( 4181 PWs) bands (ev): -9.1110 -9.1110 -8.8100 -8.8100 -7.5179 -7.5179 -7.0266 -7.0266 1.5078 1.5078 1.5371 1.5371 1.8123 1.8123 2.0210 2.0210 2.1721 2.1721 3.0962 3.0962 3.5472 3.5472 4.0768 4.0768 4.2787 4.2787 4.4630 4.4630 4.4992 4.4992 5.7122 5.7122 8.3904 8.3904 8.7580 8.7580 9.1263 9.1263 9.5715 9.5715 k = 0.0744-0.1844-0.3359 ( 4179 PWs) bands (ev): -9.0940 -9.0940 -8.7973 -8.7973 -7.5108 -7.5108 -7.0232 -7.0232 1.4812 1.4812 1.5254 1.5254 1.8386 1.8386 2.0247 2.0247 2.2094 2.2094 3.0777 3.0777 3.5805 3.5805 4.0122 4.0122 4.2583 4.2583 4.4425 4.4425 4.4828 4.4828 5.6830 5.6830 8.3863 8.3863 8.8109 8.8109 9.1532 9.1532 9.5819 9.5819 k = 0.0801-0.1985-0.3617 ( 4181 PWs) bands (ev): -9.0759 -9.0759 -8.7839 -8.7839 -7.5033 -7.5033 -7.0197 -7.0197 1.4555 1.4555 1.5146 1.5146 1.8660 1.8660 2.0283 2.0283 2.2492 2.2492 3.0538 3.0538 3.6141 3.6141 3.9451 3.9451 4.2412 4.2412 4.4202 4.4202 4.4663 4.4663 5.6535 5.6535 8.3811 8.3811 8.8651 8.8651 9.1848 9.1848 9.5929 9.5929 k = 0.0858-0.2127-0.3876 ( 4183 PWs) bands (ev): -9.0568 -9.0568 -8.7699 -8.7699 -7.4952 -7.4952 -7.0159 -7.0159 1.4311 1.4311 1.5049 1.5049 1.8939 1.8939 2.0325 2.0325 2.2914 2.2914 3.0242 3.0242 3.6474 3.6474 3.8760 3.8760 4.2277 4.2277 4.3965 4.3965 4.4497 4.4497 5.6237 5.6237 8.3750 8.3750 8.9200 8.9200 9.2206 9.2206 9.6044 9.6044 k = 0.0915-0.2269-0.4134 ( 4187 PWs) bands (ev): -9.0369 -9.0369 -8.7552 -8.7552 -7.4866 -7.4866 -7.0119 -7.0119 1.4082 1.4082 1.4965 1.4965 1.9212 1.9212 2.0381 2.0381 2.3358 2.3358 2.9893 2.9893 3.6803 3.6803 3.8052 3.8052 4.2176 4.2176 4.3715 4.3715 4.4334 4.4334 5.5939 5.5939 8.3682 8.3682 8.9754 8.9754 9.2602 9.2602 9.6167 9.6167 k = 0.0973-0.2411-0.4392 ( 4187 PWs) bands (ev): -9.0160 -9.0160 -8.7400 -8.7400 -7.4776 -7.4776 -7.0078 -7.0078 1.3870 1.3870 1.4894 1.4894 1.9463 1.9463 2.0470 2.0470 2.3821 2.3821 2.9494 2.9494 3.7106 3.7106 3.7350 3.7350 4.2108 4.2108 4.3455 4.3455 4.4175 4.4175 5.5639 5.5639 8.3611 8.3611 9.0310 9.0310 9.3032 9.3032 9.6296 9.6296 k = 0.1030-0.2553-0.4651 ( 4187 PWs) bands (ev): -8.9945 -8.9945 -8.7243 -8.7243 -7.4681 -7.4681 -7.0035 -7.0035 1.3676 1.3676 1.4838 1.4838 1.9666 1.9666 2.0614 2.0614 2.4301 2.4301 2.9051 2.9051 3.6587 3.6587 3.7451 3.7451 4.2062 4.2062 4.3193 4.3193 4.4022 4.4022 5.5340 5.5340 8.3537 8.3537 9.0866 9.0866 9.3491 9.3491 9.6434 9.6434 k = 0.1087-0.2695-0.4909 ( 4187 PWs) bands (ev): -8.9722 -8.9722 -8.7082 -8.7082 -7.4582 -7.4582 -6.9990 -6.9990 1.3502 1.3502 1.4798 1.4798 1.9803 1.9803 2.0832 2.0832 2.4794 2.4794 2.8574 2.8574 3.5852 3.5852 3.7749 3.7749 4.2025 4.2025 4.2942 4.2942 4.3877 4.3877 5.5040 5.5040 8.3463 8.3463 9.1417 9.1417 9.3975 9.3975 9.6581 9.6581 k = 0.1144-0.2836-0.5168 ( 4191 PWs) bands (ev): -8.9494 -8.9494 -8.6917 -8.6917 -7.4478 -7.4478 -6.9945 -6.9945 1.3348 1.3348 1.4775 1.4775 1.9881 1.9881 2.1115 2.1115 2.5292 2.5292 2.8075 2.8075 3.5114 3.5114 3.8035 3.8035 4.1967 4.1967 4.2727 4.2727 4.3743 4.3743 5.4740 5.4740 8.3390 8.3390 9.1962 9.1962 9.4479 9.4479 9.6736 9.6736 k = 0.1202-0.2978-0.5426 ( 4191 PWs) bands (ev): -8.9260 -8.9260 -8.6750 -8.6750 -7.4370 -7.4370 -6.9898 -6.9898 1.3217 1.3217 1.4767 1.4767 1.9920 1.9920 2.1440 2.1440 2.5776 2.5776 2.7577 2.7577 3.4375 3.4375 3.8304 3.8304 4.1844 4.1844 4.2592 4.2592 4.3620 4.3620 5.4440 5.4440 8.3319 8.3319 9.2500 9.2500 9.4999 9.4999 9.6900 9.6900 k = 0.1259-0.3120-0.5684 ( 4193 PWs) bands (ev): -8.9023 -8.9023 -8.6581 -8.6581 -7.4258 -7.4258 -6.9850 -6.9850 1.3108 1.3108 1.4775 1.4775 1.9938 1.9938 2.1791 2.1791 2.6161 2.6161 2.7170 2.7170 3.3641 3.3641 3.8553 3.8553 4.1640 4.1640 4.2551 4.2551 4.3512 4.3512 5.4140 5.4140 8.3251 8.3251 9.3026 9.3026 9.5531 9.5531 9.7072 9.7072 k = 0.1316-0.3262-0.5943 ( 4197 PWs) bands (ev): -8.8782 -8.8782 -8.6411 -8.6411 -7.4142 -7.4142 -6.9801 -6.9801 1.3022 1.3022 1.4798 1.4798 1.9943 1.9943 2.2156 2.2156 2.6105 2.6105 2.7200 2.7200 3.2915 3.2915 3.8781 3.8781 4.1384 4.1384 4.2573 4.2573 4.3421 4.3421 5.3840 5.3840 8.3186 8.3186 9.3541 9.3541 9.6070 9.6070 9.7250 9.7250 k = 0.1373-0.3404-0.6201 ( 4195 PWs) bands (ev): -8.8539 -8.8539 -8.6240 -8.6240 -7.4022 -7.4022 -6.9751 -6.9751 1.2960 1.2960 1.4835 1.4835 1.9940 1.9940 2.2527 2.2527 2.5662 2.5662 2.7615 2.7615 3.2200 3.2200 3.8986 3.8986 4.1108 4.1108 4.2625 4.2625 4.3348 4.3348 5.3540 5.3540 8.3124 8.3124 9.4041 9.4041 9.6611 9.6611 9.7434 9.7435 k = 0.1430-0.3545-0.6459 ( 4191 PWs) bands (ev): -8.8295 -8.8295 -8.6070 -8.6070 -7.3898 -7.3898 -6.9701 -6.9701 1.2921 1.2921 1.4883 1.4883 1.9933 1.9933 2.2900 2.2900 2.5144 2.5144 2.8105 2.8105 3.1499 3.1499 3.9167 3.9167 4.0830 4.0830 4.2690 4.2690 4.3295 4.3295 5.3240 5.3240 8.3063 8.3063 9.4527 9.4527 9.7143 9.7143 9.7626 9.7626 k = 0.1488-0.3687-0.6718 ( 4189 PWs) bands (ev): -8.8051 -8.8051 -8.5900 -8.5900 -7.3770 -7.3770 -6.9650 -6.9650 1.2907 1.2907 1.4940 1.4940 1.9925 1.9925 2.3269 2.3269 2.4620 2.4620 2.8598 2.8598 3.0818 3.0818 3.9322 3.9322 4.0562 4.0562 4.2758 4.2758 4.3265 4.3265 5.2942 5.2942 8.3003 8.3003 9.4996 9.4996 9.7619 9.7619 9.7863 9.7863 k = 0.1545-0.3829-0.6976 ( 4183 PWs) bands (ev): -8.7806 -8.7806 -8.5732 -8.5732 -7.3639 -7.3639 -6.9599 -6.9599 1.2915 1.2915 1.5002 1.5002 1.9915 1.9915 2.3628 2.3628 2.4115 2.4115 2.9066 2.9066 3.0167 3.0167 3.9451 3.9451 4.0312 4.0312 4.2824 4.2824 4.3259 4.3259 5.2646 5.2646 8.2940 8.2940 9.5447 9.5447 9.7889 9.7889 9.8283 9.8283 k = 0.1602-0.3971-0.7235 ( 4183 PWs) bands (ev): -8.7563 -8.7563 -8.5567 -8.5567 -7.3504 -7.3504 -6.9548 -6.9548 1.2947 1.2947 1.5064 1.5064 1.9906 1.9906 2.3624 2.3624 2.3989 2.3989 2.9340 2.9340 2.9706 2.9706 3.9553 3.9553 4.0089 4.0089 4.2883 4.2883 4.3275 4.3275 5.2354 5.2354 8.2871 8.2871 9.5878 9.5878 9.8054 9.8054 9.8773 9.8773 k = 0.1659-0.4113-0.7493 ( 4181 PWs) bands (ev): -8.7323 -8.7323 -8.5405 -8.5405 -7.3367 -7.3367 -6.9497 -6.9497 1.3001 1.3001 1.5121 1.5121 1.9899 1.9899 2.3188 2.3188 2.4317 2.4317 2.8852 2.8852 2.9997 2.9997 3.9622 3.9622 3.9908 3.9908 4.2937 4.2937 4.3312 4.3312 5.2067 5.2067 8.2791 8.2791 9.6284 9.6284 9.8185 9.8185 9.9244 9.9244 k = 0.1716-0.4254-0.7751 ( 4182 PWs) bands (ev): -8.7085 -8.7085 -8.5246 -8.5246 -7.3225 -7.3225 -6.9446 -6.9446 1.3076 1.3076 1.5166 1.5166 1.9895 1.9895 2.2796 2.2796 2.4624 2.4624 2.8289 2.8289 3.0349 3.0349 3.9621 3.9621 3.9813 3.9813 4.2986 4.2986 4.3367 4.3367 5.1788 5.1788 8.2695 8.2695 9.6652 9.6652 9.8293 9.8293 9.9668 9.9668 k = 0.1774-0.4396-0.8010 ( 4180 PWs) bands (ev): -8.6852 -8.6852 -8.5091 -8.5091 -7.3081 -7.3081 -6.9396 -6.9396 1.3170 1.3170 1.5192 1.5192 1.9894 1.9894 2.2463 2.2463 2.4894 2.4894 2.7766 2.7766 3.0649 3.0649 3.9542 3.9542 3.9816 3.9816 4.3032 4.3032 4.3436 4.3436 5.1519 5.1519 8.2575 8.2575 9.6956 9.6956 9.8397 9.8397 10.0004 10.0004 k = 0.1831-0.4538-0.8268 ( 4184 PWs) bands (ev): -8.6623 -8.6623 -8.4941 -8.4941 -7.2935 -7.2935 -6.9346 -6.9346 1.3283 1.3283 1.5191 1.5191 1.9897 1.9897 2.2198 2.2198 2.5105 2.5105 2.7309 2.7309 3.0882 3.0882 3.9466 3.9466 3.9839 3.9839 4.3078 4.3078 4.3520 4.3520 5.1262 5.1262 8.2423 8.2423 9.7147 9.7147 9.8536 9.8536 10.0179 10.0179 k = 0.1888-0.4680-0.8527 ( 4186 PWs) bands (ev): -8.6399 -8.6399 -8.4797 -8.4797 -7.2786 -7.2786 -6.9297 -6.9297 1.3412 1.3412 1.5158 1.5158 1.9905 1.9905 2.2009 2.2009 2.5217 2.5217 2.6963 2.6963 3.1042 3.1042 3.9414 3.9414 3.9858 3.9858 4.3121 4.3121 4.3622 4.3622 5.1021 5.1021 8.2228 8.2228 9.7170 9.7170 9.8754 9.8754 10.0094 10.0094 k = 0.1945-0.4822-0.8785 ( 4190 PWs) bands (ev): -8.6181 -8.6181 -8.4658 -8.4658 -7.2634 -7.2634 -6.9250 -6.9250 1.3554 1.3554 1.5090 1.5090 1.9919 1.9919 2.1900 2.1900 2.5176 2.5176 2.6780 2.6780 3.1128 3.1128 3.9380 3.9380 3.9868 3.9868 4.3161 4.3161 4.3747 4.3747 5.0798 5.0798 8.1981 8.1981 9.7016 9.7016 9.9043 9.9043 9.9732 9.9732 k = 0.2003-0.4964-0.9043 ( 4192 PWs) bands (ev): -8.5971 -8.5971 -8.4525 -8.4525 -7.2481 -7.2481 -6.9204 -6.9204 1.3707 1.3707 1.4985 1.4985 1.9941 1.9941 2.1871 2.1871 2.4982 2.4982 2.6764 2.6764 3.1142 3.1142 3.9353 3.9353 3.9870 3.9870 4.3198 4.3198 4.3901 4.3901 5.0596 5.0596 8.1671 8.1671 9.6712 9.6712 9.9083 9.9083 9.9507 9.9507 k = 0.2060-0.5105-0.9302 ( 4184 PWs) bands (ev): -8.5767 -8.5767 -8.4398 -8.4398 -7.2327 -7.2327 -6.9159 -6.9159 1.3868 1.3868 1.4847 1.4847 1.9970 1.9970 2.1921 2.1921 2.4702 2.4702 2.6847 2.6847 3.1092 3.1092 3.9316 3.9316 3.9862 3.9862 4.3229 4.3229 4.4088 4.4088 5.0420 5.0420 8.1292 8.1292 9.6283 9.6283 9.8548 9.8548 9.9860 9.9860 k = 0.2117-0.5247-0.9560 ( 4178 PWs) bands (ev): -8.5571 -8.5571 -8.4279 -8.4279 -7.2171 -7.2171 -6.9117 -6.9117 1.4032 1.4032 1.4684 1.4684 2.0007 2.0007 2.2042 2.2042 2.4399 2.4399 2.6969 2.6969 3.0985 3.0985 3.9255 3.9255 3.9844 3.9844 4.3256 4.3256 4.4307 4.4307 5.0271 5.0271 8.0838 8.0838 9.5752 9.5752 9.8027 9.8027 10.0274 10.0274 k = 0.2174-0.5389-0.9818 ( 4180 PWs) bands (ev): -8.5383 -8.5383 -8.4166 -8.4166 -7.2014 -7.2014 -6.9078 -6.9078 1.4193 1.4193 1.4505 1.4505 2.0055 2.0055 2.2227 2.2227 2.4106 2.4106 2.7100 2.7100 3.0830 3.0830 3.9162 3.9162 3.9812 3.9812 4.3277 4.3277 4.4555 4.4555 5.0153 5.0153 8.0312 8.0312 9.5136 9.5136 9.7595 9.7595 10.0707 10.0707 k = 0.2231-0.5531-1.0077 ( 4182 PWs) bands (ev): -8.5203 -8.5203 -8.4060 -8.4060 -7.1858 -7.1858 -6.9041 -6.9041 1.4279 1.4279 1.4387 1.4387 2.0114 2.0114 2.2463 2.2463 2.3842 2.3842 2.7225 2.7225 3.0637 3.0637 3.9030 3.9030 3.9766 3.9766 4.3295 4.3295 4.4823 4.4823 5.0070 5.0070 7.9717 7.9717 9.4452 9.4452 9.7274 9.7274 10.1151 10.1152 k = 0.2289-0.5673-1.0335 ( 4178 PWs) bands (ev): -8.5033 -8.5033 -8.3962 -8.3962 -7.1701 -7.1701 -6.9007 -6.9007 1.4104 1.4104 1.4517 1.4517 2.0186 2.0186 2.2739 2.2739 2.3616 2.3616 2.7339 2.7339 3.0413 3.0413 3.8859 3.8859 3.9703 3.9703 4.3309 4.3309 4.5097 4.5097 5.0026 5.0026 7.9066 7.9066 9.3716 9.3716 9.7069 9.7069 10.1605 10.1605 k = 0.2346-0.5814-1.0594 ( 4168 PWs) bands (ev): -8.4871 -8.4871 -8.3872 -8.3872 -7.1545 -7.1545 -6.8977 -6.8977 1.3915 1.3915 1.4654 1.4654 2.0272 2.0272 2.3026 2.3026 2.3455 2.3455 2.7441 2.7441 3.0166 3.0166 3.8652 3.8652 3.9619 3.9619 4.3320 4.3320 4.5363 4.5363 5.0027 5.0027 7.8373 7.8373 9.2944 9.2944 9.6975 9.6975 10.2063 10.2063 k = 0.2403-0.5956-1.0852 ( 4164 PWs) bands (ev): -8.4718 -8.4718 -8.3789 -8.3789 -7.1391 -7.1391 -6.8950 -6.8950 1.3735 1.3735 1.4775 1.4775 2.0372 2.0372 2.3153 2.3153 2.3521 2.3521 2.7531 2.7531 2.9902 2.9902 3.8413 3.8413 3.9512 3.9512 4.3330 4.3330 4.5604 4.5604 5.0074 5.0074 7.7653 7.7653 9.2152 9.2152 9.6982 9.6982 10.2525 10.2525 k = 0.2460-0.6098-1.1110 ( 4166 PWs) bands (ev): -8.4574 -8.4574 -8.3713 -8.3713 -7.1239 -7.1239 -6.8928 -6.8928 1.3570 1.3570 1.4876 1.4876 2.0485 2.0485 2.3084 2.3084 2.3843 2.3843 2.7612 2.7612 2.9625 2.9625 3.8150 3.8150 3.9381 3.9381 4.3339 4.3339 4.5808 4.5808 5.0171 5.0171 7.6923 7.6923 9.1355 9.1355 9.7078 9.7078 10.2988 10.2988 k = 0.2517-0.6240-1.1369 ( 4178 PWs) bands (ev): -8.4440 -8.4440 -8.3645 -8.3645 -7.1089 -7.1089 -6.8910 -6.8910 1.3424 1.3424 1.4957 1.4957 2.0611 2.0611 2.3019 2.3019 2.4214 2.4214 2.7685 2.7685 2.9340 2.9340 3.7869 3.7869 3.9222 3.9222 4.3348 4.3348 4.5964 4.5964 5.0316 5.0316 7.6199 7.6199 9.0565 9.0565 9.7248 9.7248 10.3450 10.3450 k = 0.2575-0.6382-1.1627 ( 4178 PWs) bands (ev): -8.4315 -8.4315 -8.3585 -8.3585 -7.0942 -7.0942 -6.8896 -6.8896 1.3300 1.3300 1.5014 1.5014 2.0747 2.0747 2.2985 2.2985 2.4595 2.4595 2.7754 2.7754 2.9054 2.9054 3.7579 3.7579 3.9035 3.9035 4.3360 4.3360 4.6069 4.6069 5.0505 5.0505 7.5493 7.5493 8.9794 8.9794 9.7481 9.7481 10.3907 10.3907 k = 0.2632-0.6524-1.1885 ( 4184 PWs) bands (ev): -8.4198 -8.4198 -8.3532 -8.3532 -7.0799 -7.0799 -6.8887 -6.8887 1.3200 1.3200 1.5050 1.5050 2.0890 2.0890 2.2985 2.2985 2.4972 2.4972 2.7821 2.7821 2.8772 2.8772 3.7288 3.7288 3.8819 3.8819 4.3374 4.3374 4.6121 4.6121 5.0727 5.0727 7.4819 7.4819 8.9052 8.9052 9.7762 9.7762 10.4357 10.4357 k = 0.2689-0.6665-1.2144 ( 4178 PWs) bands (ev): -8.4091 -8.4091 -8.3486 -8.3486 -7.0661 -7.0661 -6.8883 -6.8883 1.3127 1.3127 1.5064 1.5064 2.1036 2.1036 2.3016 2.3016 2.5333 2.5333 2.7884 2.7884 2.8507 2.8507 3.7005 3.7005 3.8574 3.8574 4.3392 4.3392 4.6126 4.6126 5.0973 5.0973 7.4185 7.4185 8.8346 8.8346 9.8081 9.8081 10.4796 10.4796 k = 0.2746-0.6807-1.2402 ( 4172 PWs) bands (ev): -8.3992 -8.3992 -8.3448 -8.3448 -7.0528 -7.0528 -6.8884 -6.8884 1.3080 1.3080 1.5058 1.5058 2.1182 2.1182 2.3073 2.3073 2.5661 2.5661 2.7920 2.7920 2.8295 2.8295 3.6737 3.6737 3.8302 3.8302 4.3417 4.3417 4.6088 4.6088 5.1230 5.1230 7.3599 7.3599 8.7684 8.7684 9.8427 9.8427 10.5220 10.5220 k = 0.2804-0.6949-1.2661 ( 4172 PWs) bands (ev): -8.3902 -8.3902 -8.3416 -8.3416 -7.0401 -7.0401 -6.8890 -6.8890 1.3062 1.3062 1.5034 1.5034 2.1326 2.1326 2.3151 2.3151 2.5932 2.5932 2.7853 2.7853 2.8231 2.8231 3.6495 3.6495 3.8007 3.8007 4.3448 4.3448 4.6013 4.6013 5.1489 5.1489 7.3065 7.3065 8.7071 8.7071 9.8789 9.8789 10.5622 10.5622 k = 0.2861-0.7091-1.2919 ( 4174 PWs) bands (ev): -8.3821 -8.3821 -8.3391 -8.3391 -7.0280 -7.0280 -6.8901 -6.8901 1.3073 1.3073 1.4993 1.4993 2.1466 2.1466 2.3242 2.3242 2.6114 2.6114 2.7726 2.7726 2.8304 2.8304 3.6288 3.6288 3.7692 3.7692 4.3487 4.3487 4.5906 4.5906 5.1739 5.1739 7.2587 7.2587 8.6511 8.6511 9.9161 9.9161 10.5996 10.5996 k = 0.2918-0.7233-1.3177 ( 4166 PWs) bands (ev): -8.3747 -8.3747 -8.3373 -8.3373 -7.0167 -7.0167 -6.8915 -6.8915 1.3112 1.3112 1.4936 1.4936 2.1602 2.1602 2.3340 2.3340 2.6167 2.6167 2.7657 2.7657 2.8426 2.8426 3.6123 3.6123 3.7364 3.7364 4.3536 4.3536 4.5771 4.5771 5.1975 5.1975 7.2168 7.2168 8.6009 8.6009 9.9533 9.9533 10.6329 10.6329 k = 0.2975-0.7374-1.3436 ( 4158 PWs) bands (ev): -8.3681 -8.3681 -8.3360 -8.3360 -7.0062 -7.0062 -6.8934 -6.8934 1.3180 1.3180 1.4863 1.4863 2.1735 2.1735 2.3437 2.3437 2.6083 2.6083 2.7670 2.7670 2.8574 2.8574 3.6010 3.6010 3.7031 3.7031 4.3594 4.3594 4.5615 4.5615 5.2190 5.2190 7.1807 7.1807 8.5566 8.5566 9.9899 9.9899 10.6592 10.6593 k = 0.3032-0.7516-1.3694 ( 4164 PWs) bands (ev): -8.3623 -8.3623 -8.3354 -8.3354 -6.9968 -6.9968 -6.8955 -6.8955 1.3275 1.3275 1.4775 1.4775 2.1866 2.1866 2.3530 2.3530 2.5899 2.5899 2.7729 2.7729 2.8741 2.8741 3.5951 3.5951 3.6702 3.6702 4.3664 4.3664 4.5439 4.5439 5.2380 5.2380 7.1505 7.1505 8.5186 8.5186 10.0253 10.0253 10.6744 10.6744 k = 0.3090-0.7658-1.3952 ( 4164 PWs) bands (ev): -8.3572 -8.3572 -8.3353 -8.3353 -6.9884 -6.9884 -6.8978 -6.8978 1.3398 1.3398 1.4671 1.4671 2.1993 2.1993 2.3615 2.3615 2.5659 2.5659 2.7788 2.7788 2.8920 2.8920 3.5950 3.5950 3.6389 3.6389 4.3745 4.3745 4.5249 4.5249 5.2543 5.2543 7.1259 7.1259 8.4868 8.4868 10.0589 10.0589 10.6751 10.6752 k = 0.3147-0.7800-1.4211 ( 4166 PWs) bands (ev): -8.3528 -8.3528 -8.3357 -8.3357 -6.9814 -6.9814 -6.9001 -6.9001 1.3545 1.3545 1.4551 1.4551 2.2115 2.2115 2.3693 2.3693 2.5392 2.5392 2.7822 2.7822 2.9103 2.9103 3.5991 3.5991 3.6115 3.6115 4.3837 4.3837 4.5049 4.5049 5.2677 5.2677 7.1070 7.1070 8.4615 8.4615 10.0902 10.0902 10.6592 10.6592 k = 0.3204-0.7942-1.4469 ( 4162 PWs) bands (ev): -8.3491 -8.3491 -8.3366 -8.3366 -6.9760 -6.9760 -6.9021 -6.9021 1.3715 1.3715 1.4416 1.4416 2.2228 2.2228 2.3767 2.3767 2.5112 2.5112 2.7821 2.7821 2.9282 2.9282 3.5836 3.5836 3.6125 3.6125 4.3938 4.3938 4.4847 4.4847 5.2780 5.2780 7.0934 7.0934 8.4425 8.4425 10.1188 10.1188 10.6335 10.6335 k = 0.3261-0.8084-1.4728 ( 4158 PWs) bands (ev): -8.3461 -8.3461 -8.3378 -8.3378 -6.9724 -6.9724 -6.9035 -6.9035 1.3900 1.3900 1.4270 1.4270 2.2325 2.2325 2.3841 2.3841 2.4832 2.4832 2.7786 2.7786 2.9448 2.9448 3.5637 3.5637 3.6268 3.6268 4.4041 4.4041 4.4654 4.4654 5.2852 5.2852 7.0850 7.0850 8.4300 8.4300 10.1443 10.1443 10.6045 10.6045 k = 0.3319-0.8225-1.4986 ( 4154 PWs) bands (ev): -8.3443 -8.3443 -8.3389 -8.3389 -6.9708 -6.9708 -6.9042 -6.9042 1.4015 1.4015 1.4196 1.4196 2.2396 2.2396 2.3911 2.3911 2.4570 2.4570 2.7723 2.7723 2.9590 2.9590 3.5494 3.5494 3.6442 3.6442 4.4114 4.4114 4.4507 4.4507 5.2893 5.2893 7.0817 7.0817 8.4237 8.4237 10.1661 10.1662 10.5741 10.5741 k = 0.3376-0.8367-1.5244 ( 4154 PWs) bands (ev): -8.3444 -8.3444 -8.3389 -8.3389 -6.9713 -6.9713 -6.9040 -6.9040 1.3867 1.3867 1.4384 1.4384 2.2432 2.2432 2.3927 2.3927 2.4391 2.4391 2.7640 2.7640 2.9705 2.9705 3.5415 3.5415 3.6632 3.6632 4.4069 4.4069 4.4501 4.4501 5.2903 5.2903 7.0831 7.0831 8.4236 8.4236 10.1840 10.1840 10.5430 10.5430 k = 0.6624-0.7397-1.4670 ( 4154 PWs) bands (ev): -8.3444 -8.3444 -8.3389 -8.3389 -6.9713 -6.9713 -6.9040 -6.9040 1.3867 1.3867 1.4384 1.4384 2.2432 2.2432 2.3927 2.3927 2.4391 2.4391 2.7640 2.7640 2.9705 2.9705 3.5415 3.5415 3.6632 3.6632 4.4069 4.4069 4.4501 4.4501 5.2903 5.2903 7.0831 7.0831 8.4236 8.4236 10.1840 10.1840 10.5430 10.5430 k = 0.6568-0.7108-1.4670 ( 4158 PWs) bands (ev): -8.3463 -8.3463 -8.3381 -8.3381 -6.9737 -6.9737 -6.9030 -6.9030 1.3667 1.3667 1.4620 1.4620 2.2426 2.2426 2.3788 2.3788 2.4411 2.4411 2.7548 2.7548 2.9788 2.9788 3.5401 3.5401 3.6819 3.6819 4.3931 4.3931 4.4616 4.4616 5.2884 5.2884 7.0891 7.0891 8.4294 8.4294 10.1970 10.1970 10.5124 10.5124 k = 0.6512-0.6820-1.4670 ( 4162 PWs) bands (ev): -8.3491 -8.3491 -8.3372 -8.3372 -6.9777 -6.9777 -6.9016 -6.9016 1.3445 1.3445 1.4871 1.4871 2.2375 2.2375 2.3553 2.3553 2.4571 2.4571 2.7453 2.7453 2.9845 2.9845 3.5444 3.5444 3.6997 3.6997 4.3781 4.3781 4.4776 4.4776 5.2836 5.2836 7.0996 7.0996 8.4409 8.4409 10.2051 10.2051 10.4819 10.4819 k = 0.6456-0.6531-1.4670 ( 4162 PWs) bands (ev): -8.3522 -8.3522 -8.3366 -8.3366 -6.9829 -6.9829 -6.8999 -6.8999 1.3207 1.3207 1.5130 1.5130 2.2281 2.2281 2.3298 2.3298 2.4799 2.4799 2.7364 2.7364 2.9882 2.9882 3.5537 3.5537 3.7153 3.7153 4.3646 4.3646 4.4958 4.4958 5.2761 5.2761 7.1143 7.1143 8.4578 8.4578 10.2076 10.2076 10.4517 10.4517 k = 0.6400-0.6242-1.4670 ( 4174 PWs) bands (ev): -8.3557 -8.3557 -8.3363 -8.3363 -6.9892 -6.9892 -6.8981 -6.8981 1.2952 1.2952 1.5393 1.5393 2.2149 2.2149 2.3043 2.3043 2.5072 2.5072 2.7288 2.7288 2.9907 2.9907 3.5669 3.5669 3.7278 3.7278 4.3536 4.3536 4.5156 4.5156 5.2660 5.2660 7.1333 7.1333 8.4800 8.4800 10.2042 10.2042 10.4221 10.4221 k = 0.6344-0.5954-1.4670 ( 4174 PWs) bands (ev): -8.3594 -8.3594 -8.3363 -8.3363 -6.9963 -6.9963 -6.8964 -6.8964 1.2685 1.2685 1.5656 1.5656 2.1985 2.1985 2.2796 2.2796 2.5381 2.5381 2.7231 2.7231 2.9926 2.9926 3.5827 3.5827 3.7366 3.7366 4.3458 4.3458 4.5367 4.5367 5.2534 5.2534 7.1566 7.1566 8.5072 8.5072 10.1942 10.1942 10.3934 10.3934 k = 0.6288-0.5665-1.4670 ( 4174 PWs) bands (ev): -8.3634 -8.3634 -8.3366 -8.3366 -7.0039 -7.0039 -6.8950 -6.8950 1.2406 1.2406 1.5913 1.5913 2.1795 2.1795 2.2558 2.2558 2.5721 2.5721 2.7200 2.7200 2.9947 2.9947 3.6000 3.6000 3.7413 3.7413 4.3413 4.3413 4.5588 4.5588 5.2384 5.2384 7.1840 7.1840 8.5392 8.5392 10.1777 10.1777 10.3657 10.3657 k = 0.6232-0.5377-1.4670 ( 4174 PWs) bands (ev): -8.3675 -8.3675 -8.3372 -8.3372 -7.0119 -7.0119 -6.8938 -6.8938 1.2117 1.2117 1.6161 1.6161 2.1585 2.1585 2.2331 2.2331 2.6086 2.6086 2.7201 2.7201 2.9973 2.9973 3.6179 3.6179 3.7418 3.7418 4.3401 4.3401 4.5819 4.5819 5.2211 5.2211 7.2156 7.2156 8.5757 8.5757 10.1547 10.1547 10.3394 10.3394 k = 0.6176-0.5088-1.4670 ( 4180 PWs) bands (ev): -8.3718 -8.3718 -8.3380 -8.3380 -7.0203 -7.0203 -6.8930 -6.8930 1.1822 1.1822 1.6394 1.6394 2.1362 2.1362 2.2117 2.2117 2.6469 2.6469 2.7241 2.7241 3.0009 3.0009 3.6355 3.6355 3.7383 3.7383 4.3417 4.3417 4.6057 4.6057 5.2017 5.2017 7.2513 7.2513 8.6165 8.6165 10.1255 10.1255 10.3148 10.3148 k = 0.6120-0.4800-1.4670 ( 4184 PWs) bands (ev): -8.3761 -8.3761 -8.3391 -8.3391 -7.0288 -7.0288 -6.8925 -6.8925 1.1522 1.1522 1.6609 1.6609 2.1131 2.1131 2.1914 2.1914 2.6859 2.6859 2.7331 2.7331 3.0056 3.0056 3.6520 3.6520 3.7315 3.7315 4.3458 4.3458 4.6299 4.6299 5.1802 5.1802 7.2912 7.2912 8.6612 8.6612 10.0907 10.0907 10.2921 10.2921 k = 0.6064-0.4511-1.4670 ( 4182 PWs) bands (ev): -8.3806 -8.3806 -8.3403 -8.3403 -7.0375 -7.0375 -6.8924 -6.8924 1.1221 1.1221 1.6801 1.6801 2.0897 2.0897 2.1725 2.1725 2.7213 2.7213 2.7513 2.7513 3.0115 3.0115 3.6668 3.6668 3.7220 3.7220 4.3516 4.3516 4.6544 4.6544 5.1568 5.1568 7.3351 7.3351 8.7095 8.7095 10.0509 10.0509 10.2716 10.2716 k = 0.6008-0.4223-1.4670 ( 4182 PWs) bands (ev): -8.3850 -8.3850 -8.3416 -8.3416 -7.0462 -7.0462 -6.8925 -6.8925 1.0920 1.0920 1.6969 1.6969 2.0663 2.0663 2.1550 2.1550 2.7465 2.7465 2.7849 2.7849 3.0188 3.0188 3.6786 3.6786 3.7115 3.7115 4.3587 4.3587 4.6789 4.6789 5.1316 5.1316 7.3830 7.3830 8.7610 8.7610 10.0066 10.0066 10.2535 10.2535 k = 0.5952-0.3934-1.4670 ( 4188 PWs) bands (ev): -8.3894 -8.3894 -8.3431 -8.3431 -7.0549 -7.0549 -6.8929 -6.8929 1.0621 1.0621 1.7110 1.7110 2.0432 2.0432 2.1389 2.1389 2.7684 2.7684 2.8267 2.8267 3.0275 3.0275 3.6830 3.6830 3.7047 3.7047 4.3662 4.3662 4.7032 4.7032 5.1046 5.1046 7.4349 7.4349 8.8154 8.8154 9.9583 9.9583 10.2377 10.2377 k = 0.5896-0.3646-1.4670 ( 4182 PWs) bands (ev): -8.3938 -8.3938 -8.3447 -8.3447 -7.0634 -7.0634 -6.8936 -6.8936 1.0328 1.0328 1.7225 1.7225 2.0207 2.0207 2.1242 2.1242 2.7924 2.7924 2.8704 2.8704 3.0379 3.0379 3.6746 3.6746 3.7075 3.7075 4.3740 4.3740 4.7271 4.7271 5.0761 5.0761 7.4905 7.4905 8.8722 8.8722 9.9065 9.9065 10.2245 10.2245 k = 0.5840-0.3357-1.4670 ( 4178 PWs) bands (ev): -8.3982 -8.3982 -8.3463 -8.3463 -7.0717 -7.0717 -6.8945 -6.8945 1.0043 1.0043 1.7314 1.7314 1.9989 1.9989 2.1108 2.1108 2.8194 2.8194 2.9138 2.9138 3.0506 3.0506 3.6610 3.6610 3.7128 3.7128 4.3814 4.3814 4.7502 4.7502 5.0461 5.0461 7.5498 7.5498 8.9310 8.9310 9.8516 9.8516 10.2138 10.2138 k = 0.5784-0.3069-1.4670 ( 4176 PWs) bands (ev): -8.4024 -8.4024 -8.3480 -8.3480 -7.0799 -7.0799 -6.8956 -6.8956 0.9766 0.9766 1.7380 1.7380 1.9781 1.9781 2.0988 2.0988 2.8492 2.8492 2.9551 2.9551 3.0666 3.0666 3.6467 3.6467 3.7167 3.7167 4.3884 4.3884 4.7723 4.7723 5.0147 5.0147 7.6127 7.6127 8.9914 8.9914 9.7939 9.7939 10.2054 10.2054 k = 0.5728-0.2780-1.4670 ( 4174 PWs) bands (ev): -8.4065 -8.4065 -8.3497 -8.3497 -7.0877 -7.0877 -6.8968 -6.8968 0.9502 0.9502 1.7425 1.7425 1.9584 1.9584 2.0880 2.0880 2.8813 2.8813 2.9917 2.9917 3.0879 3.0879 3.6325 3.6325 3.7185 3.7185 4.3948 4.3948 4.7933 4.7933 4.9822 4.9822 7.6790 7.6790 9.0529 9.0529 9.7335 9.7335 10.1994 10.1994 k = 0.5672-0.2492-1.4670 ( 4174 PWs) bands (ev): -8.4104 -8.4104 -8.3513 -8.3513 -7.0951 -7.0951 -6.8981 -6.8981 0.9250 0.9250 1.7452 1.7452 1.9398 1.9398 2.0782 2.0782 2.9152 2.9152 3.0211 3.0211 3.1165 3.1165 3.6193 3.6193 3.7182 3.7182 4.4006 4.4006 4.8128 4.8128 4.9486 4.9486 7.7484 7.7484 9.1148 9.1148 9.6707 9.6707 10.1953 10.1953 k = 0.5616-0.2203-1.4670 ( 4180 PWs) bands (ev): -8.4141 -8.4141 -8.3530 -8.3530 -7.1022 -7.1022 -6.8995 -6.8995 0.9013 0.9013 1.7464 1.7464 1.9225 1.9225 2.0695 2.0695 2.9499 2.9499 3.0434 3.0434 3.1520 3.1520 3.6073 3.6073 3.7158 3.7158 4.4057 4.4057 4.8307 4.8307 4.9144 4.9144 7.8207 7.8207 9.1768 9.1768 9.6054 9.6054 10.1930 10.1930 k = 0.5560-0.1915-1.4670 ( 4176 PWs) bands (ev): -8.4176 -8.4176 -8.3545 -8.3545 -7.1088 -7.1088 -6.9009 -6.9009 0.8793 0.8793 1.7466 1.7466 1.9065 1.9065 2.0618 2.0618 2.9844 2.9844 3.0611 3.0611 3.1916 3.1916 3.5970 3.5970 3.7113 3.7113 4.4103 4.4103 4.8461 4.8461 4.8804 4.8804 7.8958 7.8958 9.2380 9.2380 9.5379 9.5379 10.1921 10.1921 k = 0.5504-0.1626-1.4670 ( 4184 PWs) bands (ev): -8.4208 -8.4208 -8.3560 -8.3560 -7.1148 -7.1148 -6.9023 -6.9023 0.8590 0.8590 1.7460 1.7460 1.8920 1.8920 2.0549 2.0549 3.0176 3.0176 3.0765 3.0765 3.2328 3.2328 3.5885 3.5885 3.7049 3.7049 4.4145 4.4145 4.8406 4.8406 4.8653 4.8653 7.9732 7.9732 9.2979 9.2979 9.4682 9.4682 10.1922 10.1922 k = 0.5448-0.1338-1.4670 ( 4184 PWs) bands (ev): -8.4238 -8.4238 -8.3574 -8.3574 -7.1204 -7.1204 -6.9037 -6.9037 0.8405 0.8405 1.7449 1.7449 1.8788 1.8788 2.0487 2.0487 3.0475 3.0475 3.0917 3.0917 3.2740 3.2740 3.5821 3.5821 3.6968 3.6968 4.4186 4.4186 4.8073 4.8073 4.8764 4.8764 8.0528 8.0528 9.3552 9.3552 9.3967 9.3967 10.1929 10.1929 k = 0.5392-0.1049-1.4670 ( 4190 PWs) bands (ev): -8.4265 -8.4265 -8.3586 -8.3586 -7.1254 -7.1254 -6.9049 -6.9049 0.8240 0.8240 1.7434 1.7434 1.8672 1.8672 2.0434 2.0434 3.0717 3.0717 3.1087 3.1087 3.3142 3.3142 3.5779 3.5779 3.6870 3.6870 4.4227 4.4227 4.7731 4.7731 4.8873 4.8873 8.1343 8.1343 9.3217 9.3217 9.4110 9.4110 10.1937 10.1937 k = 0.5336-0.0761-1.4670 ( 4190 PWs) bands (ev): -8.4289 -8.4289 -8.3598 -8.3598 -7.1298 -7.1298 -6.9061 -6.9061 0.8096 0.8096 1.7418 1.7418 1.8570 1.8570 2.0388 2.0388 3.0886 3.0886 3.1286 3.1286 3.3528 3.3528 3.5756 3.5756 3.6759 3.6759 4.4270 4.4270 4.7399 4.7399 4.8967 4.8967 8.2172 8.2172 9.2458 9.2458 9.4618 9.4618 10.1944 10.1944 k = 0.5280-0.0472-1.4670 ( 4194 PWs) bands (ev): -8.4309 -8.4309 -8.3607 -8.3607 -7.1336 -7.1336 -6.9071 -6.9071 0.7972 0.7972 1.7403 1.7403 1.8484 1.8484 2.0349 2.0349 3.1002 3.1002 3.1488 3.1488 3.3892 3.3892 3.5748 3.5748 3.6638 3.6638 4.4316 4.4316 4.7086 4.7086 4.9044 4.9044 8.3011 8.3011 9.1680 9.1680 9.5079 9.5079 10.1946 10.1946 k = 0.5224-0.0183-1.4670 ( 4196 PWs) bands (ev): -8.4326 -8.4326 -8.3616 -8.3616 -7.1367 -7.1367 -6.9080 -6.9080 0.7871 0.7871 1.7389 1.7389 1.8413 1.8413 2.0317 2.0317 3.1086 3.1086 3.1668 3.1668 3.4231 3.4231 3.5748 3.5748 3.6510 3.6510 4.4365 4.4365 4.6802 4.6802 4.9105 4.9105 8.3855 8.3855 9.0889 9.0889 9.5480 9.5480 10.1944 10.1944 k = 0.5168 0.0105-1.4670 ( 4194 PWs) bands (ev): -8.4339 -8.4339 -8.3622 -8.3622 -7.1391 -7.1391 -6.9087 -6.9087 0.7791 0.7791 1.7377 1.7377 1.8358 1.8358 2.0293 2.0293 3.1147 3.1147 3.1812 3.1812 3.4539 3.4539 3.5742 3.5742 3.6387 3.6387 4.4416 4.4416 4.6556 4.6556 4.9152 4.9152 8.4695 8.4695 9.0091 9.0091 9.5810 9.5810 10.1937 10.1937 k = 0.5112 0.0394-1.4670 ( 4190 PWs) bands (ev): -8.4348 -8.4348 -8.3627 -8.3627 -7.1409 -7.1409 -6.9092 -6.9092 0.7734 0.7734 1.7368 1.7368 1.8319 1.8319 2.0275 2.0275 3.1190 3.1190 3.1915 3.1915 3.4809 3.4809 3.5711 3.5711 3.6285 3.6285 4.4463 4.4463 4.6363 4.6363 4.9185 4.9185 8.5514 8.5514 8.9302 8.9302 9.6055 9.6055 10.1928 10.1928 k = 0.5056 0.0682-1.4670 ( 4192 PWs) bands (ev): -8.4354 -8.4354 -8.3629 -8.3629 -7.1419 -7.1419 -6.9095 -6.9095 0.7700 0.7700 1.7363 1.7363 1.8295 1.8295 2.0265 2.0265 3.1215 3.1215 3.1977 3.1977 3.5020 3.5020 3.5650 3.5650 3.6221 3.6221 4.4498 4.4498 4.6238 4.6238 4.9204 4.9204 8.6255 8.6255 8.8580 8.8580 9.6208 9.6208 10.1921 10.1921 k = 0.5000 0.0971-1.4670 ( 4190 PWs) bands (ev): -8.4356 -8.4356 -8.3630 -8.3630 -7.1423 -7.1423 -6.9096 -6.9096 0.7688 0.7688 1.7361 1.7361 1.8287 1.8287 2.0261 2.0261 3.1224 3.1224 3.1998 3.1998 3.5111 3.5111 3.5608 3.5608 3.6201 3.6201 4.4510 4.4510 4.6194 4.6194 4.9210 4.9210 8.6645 8.6645 8.8197 8.8197 9.6259 9.6259 10.1919 10.1919 k = 0.5000 0.0971-1.4670 ( 4190 PWs) bands (ev): -8.4356 -8.4356 -8.3630 -8.3630 -7.1423 -7.1423 -6.9096 -6.9096 0.7688 0.7688 1.7361 1.7361 1.8287 1.8287 2.0261 2.0261 3.1224 3.1224 3.1998 3.1998 3.5111 3.5111 3.5608 3.5608 3.6201 3.6201 4.4510 4.4510 4.6194 4.6194 4.9210 4.9210 8.6645 8.6645 8.8197 8.8197 9.6259 9.6259 10.1919 10.1919 k = 0.5271 0.1023-1.4574 ( 4199 PWs) bands (ev): -8.4356 -8.4356 -8.3631 -8.3631 -7.1423 -7.1423 -6.9096 -6.9096 0.7689 0.7689 1.7306 1.7306 1.8350 1.8350 2.0267 2.0267 3.1224 3.1224 3.1991 3.1991 3.5078 3.5078 3.5605 3.5605 3.6201 3.6201 4.4526 4.4526 4.6193 4.6193 4.9229 4.9229 8.6648 8.6648 8.8203 8.8203 9.6266 9.6266 10.1911 10.1911 k = 0.5541 0.1076-1.4478 ( 4195 PWs) bands (ev): -8.4357 -8.4357 -8.3631 -8.3631 -7.1424 -7.1424 -6.9096 -6.9096 0.7691 0.7691 1.7171 1.7171 1.8508 1.8508 2.0286 2.0286 3.1223 3.1223 3.1972 3.1972 3.4984 3.4984 3.5589 3.5589 3.6205 3.6205 4.4570 4.4570 4.6187 4.6187 4.9283 4.9283 8.6656 8.6656 8.8220 8.8220 9.6288 9.6288 10.1890 10.1890 k = 0.5812 0.1128-1.4383 ( 4193 PWs) bands (ev): -8.4359 -8.4359 -8.3633 -8.3633 -7.1425 -7.1425 -6.9096 -6.9096 0.7695 0.7695 1.7002 1.7002 1.8715 1.8715 2.0316 2.0316 3.1222 3.1222 3.1941 3.1941 3.4834 3.4834 3.5550 3.5550 3.6222 3.6222 4.4642 4.4642 4.6177 4.6177 4.9371 4.9371 8.6670 8.6670 8.8248 8.8248 9.6322 9.6322 10.1855 10.1855 k = 0.6083 0.1181-1.4287 ( 4193 PWs) bands (ev): -8.4360 -8.4360 -8.3635 -8.3635 -7.1427 -7.1427 -6.9097 -6.9097 0.7700 0.7700 1.6824 1.6824 1.8949 1.8949 2.0358 2.0358 3.1220 3.1220 3.1899 3.1899 3.4631 3.4631 3.5489 3.5489 3.6255 3.6255 4.4736 4.4736 4.6164 4.6164 4.9488 4.9488 8.6690 8.6690 8.8288 8.8288 9.6370 9.6370 10.1808 10.1808 k = 0.6354 0.1233-1.4191 ( 4194 PWs) bands (ev): -8.4363 -8.4363 -8.3637 -8.3637 -7.1430 -7.1430 -6.9097 -6.9097 0.7706 0.7706 1.6646 1.6646 1.9197 1.9197 2.0408 2.0408 3.1218 3.1218 3.1850 3.1850 3.4379 3.4379 3.5413 3.5413 3.6301 3.6301 4.4848 4.4848 4.6147 4.6147 4.9630 4.9630 8.6713 8.6713 8.8336 8.8336 9.6431 9.6431 10.1751 10.1751 k = 0.6624 0.1286-1.4095 ( 4190 PWs) bands (ev): -8.4366 -8.4366 -8.3640 -8.3640 -7.1433 -7.1433 -6.9097 -6.9097 0.7713 0.7713 1.6474 1.6474 1.9455 1.9455 2.0466 2.0466 3.1214 3.1214 3.1795 3.1795 3.4084 3.4084 3.5329 3.5329 3.6355 3.6355 4.4974 4.4974 4.6128 4.6128 4.9790 4.9790 8.6740 8.6740 8.8394 8.8394 9.6502 9.6502 10.1684 10.1684 k = 0.6624 0.1286-1.4095 ( 4190 PWs) bands (ev): -8.4366 -8.4366 -8.3640 -8.3640 -7.1433 -7.1433 -6.9097 -6.9097 0.7713 0.7713 1.6474 1.6474 1.9455 1.9455 2.0466 2.0466 3.1214 3.1214 3.1795 3.1795 3.4084 3.4084 3.5329 3.5329 3.6355 3.6355 4.4974 4.4974 4.6128 4.6128 4.9790 4.9790 8.6740 8.6740 8.8394 8.8394 9.6502 9.6502 10.1684 10.1684 k = 0.6592 0.1280-1.3802 ( 4186 PWs) bands (ev): -8.4397 -8.4397 -8.3649 -8.3649 -7.1457 -7.1457 -6.9098 -6.9098 0.7798 0.7798 1.6522 1.6522 1.9323 1.9323 2.0429 2.0429 3.1136 3.1136 3.1731 3.1731 3.4290 3.4290 3.5463 3.5463 3.6266 3.6266 4.4815 4.4815 4.6042 4.6042 4.9891 4.9891 8.6736 8.6736 8.8565 8.8565 9.6619 9.6619 10.1651 10.1651 k = 0.6559 0.1273-1.3509 ( 4188 PWs) bands (ev): -8.4439 -8.4439 -8.3668 -8.3668 -7.1493 -7.1493 -6.9100 -6.9100 0.7913 0.7913 1.6591 1.6591 1.9143 1.9143 2.0410 2.0410 3.1028 3.1028 3.1591 3.1591 3.4591 3.4591 3.5568 3.5568 3.6210 3.6210 4.4633 4.4633 4.5916 4.5916 5.0006 5.0006 8.6727 8.6727 8.8813 8.8813 9.6786 9.6786 10.1604 10.1604 k = 0.6527 0.1267-1.3215 ( 4198 PWs) bands (ev): -8.4493 -8.4493 -8.3698 -8.3698 -7.1540 -7.1540 -6.9104 -6.9104 0.8057 0.8057 1.6678 1.6678 1.8932 1.8932 2.0400 2.0400 3.0894 3.0894 3.1410 3.1410 3.4947 3.4947 3.5600 3.5600 3.6228 3.6228 4.4428 4.4428 4.5752 4.5752 5.0132 5.0132 8.6711 8.6711 8.9132 8.9132 9.7001 9.7001 10.1545 10.1545 k = 0.6494 0.1261-1.2922 ( 4190 PWs) bands (ev): -8.4558 -8.4558 -8.3739 -8.3739 -7.1598 -7.1598 -6.9109 -6.9109 0.8229 0.8229 1.6777 1.6777 1.8708 1.8708 2.0392 2.0392 3.0735 3.0735 3.1211 3.1211 3.5322 3.5322 3.5551 3.5551 3.6341 3.6341 4.4204 4.4204 4.5554 4.5554 5.0270 5.0270 8.6690 8.6690 8.9514 8.9514 9.7263 9.7263 10.1477 10.1477 k = 0.6462 0.1254-1.2628 ( 4192 PWs) bands (ev): -8.4634 -8.4634 -8.3791 -8.3791 -7.1666 -7.1666 -6.9117 -6.9117 0.8426 0.8426 1.6876 1.6876 1.8489 1.8489 2.0383 2.0383 3.0551 3.0551 3.1009 3.1009 3.5408 3.5408 3.5733 3.5733 3.6525 3.6525 4.3962 4.3962 4.5328 4.5328 5.0416 5.0416 8.6663 8.6663 8.9950 8.9950 9.7568 9.7568 10.1400 10.1400 k = 0.6429 0.1248-1.2335 ( 4187 PWs) bands (ev): -8.4720 -8.4720 -8.3855 -8.3855 -7.1742 -7.1742 -6.9126 -6.9126 0.8646 0.8646 1.6950 1.6950 1.8304 1.8304 2.0375 2.0375 3.0342 3.0342 3.0813 3.0813 3.5264 3.5264 3.6089 3.6089 3.6769 3.6769 4.3706 4.3706 4.5078 4.5078 5.0569 5.0569 8.6629 8.6629 9.0430 9.0430 9.7912 9.7912 10.1316 10.1316 k = 0.6397 0.1242-1.2042 ( 4189 PWs) bands (ev): -8.4816 -8.4816 -8.3931 -8.3931 -7.1826 -7.1826 -6.9139 -6.9139 0.8887 0.8887 1.6962 1.6962 1.8192 1.8192 2.0372 2.0372 3.0107 3.0107 3.0629 3.0629 3.5094 3.5094 3.6403 3.6403 3.7075 3.7075 4.3437 4.3437 4.4812 4.4812 5.0727 5.0727 8.6590 8.6590 9.0940 9.0940 9.8291 9.8291 10.1227 10.1227 k = 0.6364 0.1235-1.1748 ( 4188 PWs) bands (ev): -8.4921 -8.4921 -8.4018 -8.4018 -7.1916 -7.1916 -6.9154 -6.9154 0.9144 0.9144 1.6881 1.6881 1.8184 1.8184 2.0380 2.0380 2.9847 2.9847 3.0462 3.0462 3.4903 3.4903 3.6669 3.6669 3.7434 3.7434 4.3158 4.3158 4.4535 4.4535 5.0889 5.0889 8.6544 8.6544 9.1464 9.1464 9.8698 9.8698 10.1132 10.1132 k = 0.6332 0.1229-1.1455 ( 4180 PWs) bands (ev): -8.5035 -8.5035 -8.4117 -8.4117 -7.2012 -7.2012 -6.9172 -6.9172 0.9414 0.9414 1.6716 1.6716 1.8265 1.8265 2.0412 2.0412 2.9560 2.9560 3.0315 3.0315 3.4693 3.4693 3.6902 3.6902 3.7824 3.7824 4.2873 4.2873 4.4257 4.4257 5.1053 5.1053 8.6493 8.6493 9.1984 9.1984 9.9122 9.9122 10.1032 10.1032 k = 0.6299 0.1223-1.1161 ( 4175 PWs) bands (ev): -8.5158 -8.5158 -8.4228 -8.4228 -7.2113 -7.2113 -6.9194 -6.9194 0.9692 0.9692 1.6505 1.6505 1.8393 1.8393 2.0480 2.0480 2.9249 2.9249 3.0190 3.0190 3.4462 3.4462 3.7118 3.7118 3.8221 3.8221 4.2588 4.2588 4.3984 4.3984 5.1219 5.1219 8.6436 8.6436 9.2481 9.2481 9.9550 9.9550 10.0928 10.0928 k = 0.6267 0.1217-1.0868 ( 4181 PWs) bands (ev): -8.5289 -8.5289 -8.4350 -8.4350 -7.2217 -7.2217 -6.9219 -6.9219 0.9972 0.9972 1.6276 1.6276 1.8531 1.8531 2.0600 2.0600 2.8915 2.8915 3.0088 3.0088 3.4206 3.4206 3.7325 3.7325 3.8606 3.8606 4.2309 4.2309 4.3724 4.3724 5.1384 5.1384 8.6375 8.6375 9.2934 9.2934 9.9955 9.9955 10.0819 10.0819 k = 0.6234 0.1210-1.0575 ( 4176 PWs) bands (ev): -8.5428 -8.5428 -8.4483 -8.4483 -7.2324 -7.2324 -6.9247 -6.9247 1.0247 1.0247 1.6047 1.6047 1.8660 1.8660 2.0782 2.0782 2.8559 2.8559 3.0011 3.0011 3.3923 3.3923 3.7528 3.7528 3.8962 3.8962 4.2051 4.2051 4.3485 4.3485 5.1547 5.1547 8.6309 8.6309 9.3323 9.3323 10.0301 10.0301 10.0706 10.0706 k = 0.6202 0.1204-1.0281 ( 4168 PWs) bands (ev): -8.5574 -8.5574 -8.4627 -8.4627 -7.2434 -7.2434 -6.9279 -6.9279 1.0512 1.0512 1.5830 1.5830 1.8771 1.8771 2.1031 2.1031 2.8185 2.8185 2.9960 2.9960 3.3610 3.3610 3.7729 3.7729 3.9263 3.9263 4.1834 4.1834 4.3271 4.3271 5.1708 5.1708 8.6239 8.6239 9.3632 9.3632 10.0527 10.0527 10.0602 10.0602 k = 0.6169 0.1198-0.9988 ( 4174 PWs) bands (ev): -8.5727 -8.5727 -8.4782 -8.4782 -7.2544 -7.2544 -6.9314 -6.9314 1.0758 1.0758 1.5630 1.5630 1.8867 1.8867 2.1344 2.1344 2.7792 2.7792 2.9937 2.9937 3.3266 3.3266 3.7930 3.7930 3.9471 3.9471 4.1696 4.1696 4.3089 4.3089 5.1866 5.1866 8.6167 8.6167 9.3849 9.3849 10.0450 10.0450 10.0657 10.0657 k = 0.6137 0.1191-0.9694 ( 4177 PWs) bands (ev): -8.5886 -8.5886 -8.4948 -8.4948 -7.2654 -7.2654 -6.9352 -6.9352 1.0978 1.0978 1.5456 1.5456 1.8958 1.8958 2.1713 2.1713 2.7385 2.7385 2.9945 2.9945 3.2889 3.2889 3.8130 3.8130 3.9546 3.9546 4.1676 4.1676 4.2943 4.2943 5.2020 5.2020 8.6092 8.6092 9.3970 9.3970 10.0319 10.0319 10.0628 10.0628 k = 0.6104 0.1185-0.9401 ( 4169 PWs) bands (ev): -8.6051 -8.6051 -8.5122 -8.5122 -7.2765 -7.2765 -6.9394 -6.9394 1.1167 1.1167 1.5310 1.5310 1.9053 1.9053 2.2129 2.2129 2.6964 2.6964 2.9984 2.9984 3.2481 3.2481 3.8328 3.8328 3.9477 3.9477 4.1785 4.1785 4.2835 4.2835 5.2170 5.2170 8.6015 8.6015 9.3998 9.3998 10.0178 10.0178 10.0497 10.0497 k = 0.6072 0.1179-0.9108 ( 4167 PWs) bands (ev): -8.6221 -8.6221 -8.5306 -8.5306 -7.2874 -7.2874 -6.9438 -6.9438 1.1321 1.1321 1.5195 1.5195 1.9159 1.9159 2.2583 2.2583 2.6533 2.6533 3.0057 3.0057 3.2042 3.2042 3.8521 3.8521 3.9301 3.9301 4.1987 4.1987 4.2767 4.2767 5.2316 5.2316 8.5937 8.5937 9.3938 9.3938 10.0028 10.0028 10.0294 10.0294 k = 0.6040 0.1172-0.8814 ( 4171 PWs) bands (ev): -8.6396 -8.6396 -8.5499 -8.5499 -7.2982 -7.2982 -6.9485 -6.9485 1.1437 1.1437 1.5112 1.5112 1.9281 1.9281 2.3070 2.3070 2.6093 2.6093 3.0164 3.0164 3.1577 3.1577 3.8677 3.8677 3.9096 3.9096 4.2233 4.2233 4.2744 4.2744 5.2458 5.2458 8.5858 8.5858 9.3800 9.3800 9.9867 9.9867 10.0042 10.0042 k = 0.6007 0.1166-0.8521 ( 4175 PWs) bands (ev): -8.6574 -8.6574 -8.5699 -8.5699 -7.3088 -7.3088 -6.9535 -6.9535 1.1519 1.1519 1.5061 1.5061 1.9419 1.9419 2.3583 2.3583 2.5648 2.5648 3.0300 3.0300 3.1096 3.1096 3.8620 3.8620 3.9070 3.9070 4.2470 4.2470 4.2785 4.2785 5.2596 5.2596 8.5778 8.5778 9.3597 9.3597 9.9676 9.9676 9.9773 9.9773 k = 0.5975 0.1160-0.8227 ( 4181 PWs) bands (ev): -8.6757 -8.6757 -8.5905 -8.5905 -7.3193 -7.3193 -6.9588 -6.9588 1.1570 1.1570 1.5038 1.5038 1.9573 1.9573 2.4113 2.4113 2.5203 2.5203 3.0387 3.0387 3.0680 3.0680 3.8354 3.8354 3.9239 3.9239 4.2628 4.2628 4.2939 4.2939 5.2732 5.2732 8.5698 8.5698 9.3339 9.3339 9.9387 9.9387 9.9562 9.9562 k = 0.5942 0.1153-0.7934 ( 4183 PWs) bands (ev): -8.6941 -8.6941 -8.6118 -8.6118 -7.3294 -7.3294 -6.9642 -6.9642 1.1599 1.1599 1.5040 1.5040 1.9738 1.9738 2.4573 2.4573 2.4843 2.4843 2.9993 2.9993 3.0767 3.0767 3.8049 3.8049 3.9445 3.9445 4.2725 4.2725 4.3174 4.3174 5.2866 5.2866 8.5618 8.5618 9.3036 9.3036 9.9039 9.9039 9.9376 9.9376 k = 0.5910 0.1147-0.7641 ( 4181 PWs) bands (ev): -8.7128 -8.7128 -8.6336 -8.6336 -7.3393 -7.3393 -6.9699 -6.9699 1.1612 1.1612 1.5063 1.5063 1.9909 1.9909 2.4257 2.4257 2.5269 2.5269 2.9462 2.9462 3.1015 3.1015 3.7745 3.7745 3.9663 3.9663 4.2820 4.2820 4.3421 4.3421 5.3000 5.3000 8.5537 8.5537 9.2699 9.2699 9.8662 9.8662 9.9187 9.9187 k = 0.5877 0.1141-0.7347 ( 4181 PWs) bands (ev): -8.7317 -8.7317 -8.6558 -8.6558 -7.3489 -7.3489 -6.9757 -6.9757 1.1618 1.1618 1.5106 1.5106 2.0081 2.0081 2.3811 2.3811 2.5832 2.5832 2.8914 2.8914 3.1306 3.1306 3.7456 3.7456 3.9887 3.9887 4.2928 4.2928 4.3656 4.3656 5.3134 5.3134 8.5457 8.5457 9.2336 9.2336 9.8262 9.8262 9.8994 9.8994 k = 0.5845 0.1135-0.7054 ( 4185 PWs) bands (ev): -8.7506 -8.7506 -8.6783 -8.6783 -7.3582 -7.3582 -6.9816 -6.9816 1.1623 1.1623 1.5166 1.5166 2.0248 2.0248 2.3363 2.3363 2.6395 2.6395 2.8358 2.8358 3.1632 3.1632 3.7196 3.7196 4.0115 4.0115 4.3051 4.3051 4.3870 4.3870 5.3269 5.3269 8.5377 8.5377 9.1955 9.1955 9.7841 9.7841 9.8794 9.8794 k = 0.5812 0.1128-0.6760 ( 4187 PWs) bands (ev): -8.7695 -8.7695 -8.7010 -8.7010 -7.3672 -7.3672 -6.9876 -6.9876 1.1634 1.1634 1.5242 1.5242 2.0407 2.0407 2.2918 2.2918 2.6941 2.6941 2.7802 2.7802 3.1986 3.1986 3.6981 3.6981 4.0347 4.0347 4.3188 4.3188 4.4061 4.4061 5.3407 5.3407 8.5297 8.5297 9.1561 9.1561 9.7402 9.7402 9.8589 9.8589 k = 0.5780 0.1122-0.6467 ( 4190 PWs) bands (ev): -8.7883 -8.7883 -8.7239 -8.7239 -7.3758 -7.3758 -6.9938 -6.9938 1.1655 1.1655 1.5333 1.5333 2.0552 2.0552 2.2479 2.2479 2.7231 2.7231 2.7467 2.7467 3.2364 3.2364 3.6827 3.6827 4.0582 4.0582 4.3335 4.3335 4.4226 4.4226 5.3548 5.3548 8.5217 8.5217 9.1161 9.1161 9.6946 9.6946 9.8379 9.8379 k = 0.5747 0.1116-0.6174 ( 4190 PWs) bands (ev): -8.8071 -8.8071 -8.7467 -8.7467 -7.3842 -7.3842 -7.0000 -7.0000 1.1689 1.1689 1.5441 1.5441 2.0682 2.0682 2.2051 2.2051 2.6688 2.6688 2.7910 2.7910 3.2766 3.2766 3.6755 3.6755 4.0819 4.0819 4.3490 4.3490 4.4365 4.4365 5.3694 5.3694 8.5138 8.5138 9.0759 9.0759 9.6475 9.6475 9.8165 9.8165 k = 0.5715 0.1109-0.5880 ( 4196 PWs) bands (ev): -8.8256 -8.8256 -8.7695 -8.7695 -7.3921 -7.3921 -7.0062 -7.0062 1.1741 1.1741 1.5563 1.5563 2.0791 2.0791 2.1637 2.1637 2.6145 2.6145 2.8275 2.8275 3.3194 3.3194 3.6780 3.6780 4.1058 4.1058 4.3650 4.3650 4.4478 4.4478 5.3844 5.3844 8.5059 8.5059 9.0359 9.0359 9.5992 9.5992 9.7948 9.7948 k = 0.5682 0.1103-0.5587 ( 4200 PWs) bands (ev): -8.8438 -8.8438 -8.7920 -8.7920 -7.3997 -7.3997 -7.0124 -7.0124 1.1811 1.1811 1.5701 1.5701 2.0857 2.0857 2.1264 2.1264 2.5611 2.5611 2.8529 2.8529 3.3658 3.3658 3.6913 3.6913 4.1297 4.1297 4.3809 4.3809 4.4570 4.4570 5.3998 5.3998 8.4980 8.4980 8.9965 8.9965 9.5497 9.5497 9.7727 9.7727 k = 0.5650 0.1097-0.5293 ( 4200 PWs) bands (ev): -8.8618 -8.8618 -8.8143 -8.8143 -7.4070 -7.4070 -7.0185 -7.0185 1.1902 1.1902 1.5853 1.5853 2.0715 2.0715 2.1095 2.1095 2.5090 2.5090 2.8656 2.8656 3.4166 3.4166 3.7152 3.7152 4.1535 4.1535 4.3961 4.3961 4.4645 4.4645 5.4157 5.4157 8.4902 8.4902 8.9579 8.9579 9.4995 9.4995 9.7506 9.7506 k = 0.5617 0.1090-0.5000 ( 4192 PWs) bands (ev): -8.8793 -8.8793 -8.8361 -8.8361 -7.4139 -7.4139 -7.0246 -7.0246 1.2014 1.2014 1.6019 1.6019 2.0371 2.0371 2.1128 2.1128 2.4583 2.4583 2.8653 2.8653 3.4721 3.4721 3.7486 3.7486 4.1771 4.1771 4.4095 4.4095 4.4715 4.4715 5.4319 5.4319 8.4824 8.4824 8.9203 8.9203 9.4489 9.4489 9.7283 9.7283 k = 0.5585 0.1084-0.4707 ( 4192 PWs) bands (ev): -8.8964 -8.8964 -8.8575 -8.8575 -7.4205 -7.4205 -7.0306 -7.0306 1.2149 1.2149 1.6199 1.6199 2.0007 2.0007 2.1181 2.1181 2.4092 2.4092 2.8533 2.8533 3.5320 3.5320 3.7899 3.7899 4.2005 4.2005 4.4198 4.4198 4.4794 4.4794 5.4483 5.4483 8.4747 8.4747 8.8838 8.8838 9.3982 9.3982 9.7061 9.7061 k = 0.5552 0.1078-0.4413 ( 4196 PWs) bands (ev): -8.9129 -8.9129 -8.8783 -8.8783 -7.4267 -7.4267 -7.0365 -7.0365 1.2306 1.2306 1.6392 1.6392 1.9653 1.9653 2.1230 2.1230 2.3620 2.3620 2.8316 2.8316 3.5949 3.5949 3.8375 3.8375 4.2235 4.2235 4.4258 4.4258 4.4896 4.4896 5.4649 5.4649 8.4670 8.4670 8.8484 8.8484 9.3481 9.3481 9.6841 9.6841 k = 0.5520 0.1072-0.4120 ( 4188 PWs) bands (ev): -8.9288 -8.9288 -8.8984 -8.8984 -7.4326 -7.4326 -7.0422 -7.0422 1.2486 1.2486 1.6595 1.6595 1.9312 1.9312 2.1270 2.1270 2.3168 2.3168 2.8021 2.8021 3.6594 3.6594 3.8898 3.8898 4.2459 4.2459 4.4274 4.4274 4.5024 4.5024 5.4815 5.4815 8.4595 8.4595 8.8141 8.8141 9.2991 9.2991 9.6624 9.6624 k = 0.5487 0.1065-0.3826 ( 4188 PWs) bands (ev): -8.9441 -8.9441 -8.9177 -8.9177 -7.4381 -7.4381 -7.0478 -7.0478 1.2688 1.2688 1.6808 1.6808 1.8987 1.8987 2.1302 2.1302 2.2736 2.2736 2.7667 2.7667 3.7236 3.7236 3.9458 3.9458 4.2676 4.2676 4.4259 4.4259 4.5169 4.5169 5.4980 5.4980 8.4520 8.4520 8.7806 8.7806 9.2520 9.2520 9.6411 9.6411 k = 0.5455 0.1059-0.3533 ( 4191 PWs) bands (ev): -8.9587 -8.9587 -8.9362 -8.9362 -7.4433 -7.4433 -7.0531 -7.0531 1.2913 1.2913 1.7028 1.7028 1.8680 1.8680 2.1326 2.1326 2.2328 2.2328 2.7269 2.7269 3.7857 3.7857 4.0046 4.0046 4.2884 4.2884 4.4228 4.4228 4.5324 4.5324 5.5142 5.5142 8.4448 8.4448 8.7477 8.7477 9.2077 9.2077 9.6203 9.6203 k = 0.5422 0.1053-0.3240 ( 4199 PWs) bands (ev): -8.9726 -8.9726 -8.9537 -8.9537 -7.4481 -7.4481 -7.0582 -7.0582 1.3157 1.3157 1.7254 1.7254 1.8391 1.8391 2.1341 2.1341 2.1944 2.1944 2.6838 2.6838 3.8444 3.8444 4.0654 4.0654 4.3079 4.3079 4.4194 4.4194 4.5482 4.5482 5.5300 5.5300 8.4377 8.4377 8.7150 8.7150 9.1670 9.1670 9.6002 9.6002 k = 0.5390 0.1046-0.2946 ( 4199 PWs) bands (ev): -8.9856 -8.9856 -8.9703 -8.9703 -7.4526 -7.4526 -7.0630 -7.0630 1.3422 1.3422 1.7482 1.7482 1.8123 1.8123 2.1344 2.1344 2.1589 2.1589 2.6384 2.6384 3.8981 3.8981 4.1272 4.1272 4.3257 4.3257 4.4171 4.4171 4.5638 4.5638 5.5451 5.5451 8.4308 8.4308 8.6823 8.6823 9.1309 9.1309 9.5809 9.5809 k = 0.5357 0.1040-0.2653 ( 4193 PWs) bands (ev): -8.9978 -8.9978 -8.9857 -8.9857 -7.4567 -7.4567 -7.0676 -7.0676 1.3704 1.3704 1.7697 1.7697 1.7889 1.7889 2.1223 2.1223 2.1378 2.1378 2.5914 2.5914 3.9457 3.9457 4.1888 4.1888 4.3416 4.3416 4.4176 4.4176 4.5791 4.5791 5.5596 5.5596 8.4242 8.4242 8.6493 8.6493 9.1003 9.1003 9.5625 9.5625 k = 0.5325 0.1034-0.2360 ( 4197 PWs) bands (ev): -9.0092 -9.0092 -9.0000 -9.0000 -7.4605 -7.4605 -7.0718 -7.0718 1.4001 1.4001 1.7624 1.7624 1.7961 1.7961 2.0926 2.0926 2.1362 2.1362 2.5436 2.5436 3.9866 3.9866 4.2479 4.2479 4.3559 4.3559 4.4223 4.4223 4.5938 4.5938 5.5731 5.5731 8.4179 8.4179 8.6161 8.6161 9.0756 9.0756 9.5451 9.5451 k = 0.5292 0.1027-0.2066 ( 4189 PWs) bands (ev): -9.0196 -9.0196 -9.0131 -9.0131 -7.4639 -7.4639 -7.0757 -7.0757 1.4311 1.4311 1.7420 1.7420 1.8180 1.8180 2.0646 2.0646 2.1351 2.1351 2.4955 2.4955 4.0200 4.0200 4.3007 4.3007 4.3711 4.3711 4.4320 4.4320 4.6079 4.6079 5.5855 5.5855 8.4118 8.4118 8.5828 8.5828 9.0574 9.0574 9.5288 9.5288 k = 0.5260 0.1021-0.1773 ( 4189 PWs) bands (ev): -9.0291 -9.0291 -9.0249 -9.0249 -7.4669 -7.4669 -7.0793 -7.0793 1.4631 1.4631 1.7233 1.7233 1.8396 1.8396 2.0393 2.0393 2.1336 2.1336 2.4478 2.4478 4.0460 4.0460 4.3384 4.3384 4.3942 4.3942 4.4474 4.4474 4.6214 4.6214 5.5969 5.5969 8.4060 8.4060 8.5501 8.5501 9.0457 9.0457 9.5136 9.5136 k = 0.5227 0.1015-0.1479 ( 4195 PWs) bands (ev): -9.0379 -9.0379 -9.0350 -9.0350 -7.4696 -7.4696 -7.0824 -7.0824 1.4954 1.4954 1.7067 1.7067 1.8602 1.8602 2.0167 2.0167 2.1317 2.1317 2.4012 2.4012 4.0648 4.0648 4.3587 4.3587 4.4231 4.4231 4.4715 4.4715 4.6344 4.6344 5.6069 5.6069 8.4004 8.4004 8.5187 8.5187 9.0400 9.0400 9.4996 9.4996 k = 0.5195 0.1008-0.1186 ( 4197 PWs) bands (ev): -9.0462 -9.0462 -9.0433 -9.0433 -7.4720 -7.4720 -7.0852 -7.0852 1.5276 1.5276 1.6922 1.6922 1.8793 1.8793 1.9970 1.9970 2.1294 2.1294 2.3564 2.3564 4.0774 4.0774 4.3714 4.3714 4.4451 4.4451 4.5049 4.5049 4.6471 4.6471 5.6156 5.6156 8.3949 8.3949 8.4897 8.4897 9.0400 9.0400 9.4867 9.4867 k = 0.5162 0.1002-0.0893 ( 4193 PWs) bands (ev): -9.0538 -9.0538 -9.0498 -9.0498 -7.4740 -7.4740 -7.0876 -7.0876 1.5587 1.5587 1.6799 1.6799 1.8966 1.8966 1.9803 1.9803 2.1269 2.1269 2.3144 2.3144 4.0850 4.0850 4.3819 4.3819 4.4606 4.4606 4.5396 4.5396 4.6599 4.6599 5.6230 5.6230 8.3893 8.3893 8.4641 8.4641 9.0447 9.0447 9.4746 9.4746 k = 0.5130 0.0996-0.0599 ( 4195 PWs) bands (ev): -9.0602 -9.0602 -9.0551 -9.0551 -7.4756 -7.4756 -7.0896 -7.0896 1.5877 1.5877 1.6698 1.6698 1.9116 1.9116 1.9667 1.9667 2.1243 2.1243 2.2764 2.2764 4.0891 4.0891 4.3909 4.3909 4.4727 4.4727 4.5691 4.5691 4.6728 4.6728 5.6290 5.6290 8.3835 8.3835 8.4431 8.4431 9.0530 9.0530 9.4629 9.4629 k = 0.5097 0.0990-0.0306 ( 4191 PWs) bands (ev): -9.0652 -9.0652 -9.0592 -9.0592 -7.4769 -7.4769 -7.0911 -7.0911 1.6131 1.6131 1.6621 1.6621 1.9237 1.9237 1.9562 1.9562 2.1218 2.1218 2.2439 2.2439 4.0909 4.0909 4.3983 4.3983 4.4821 4.4821 4.5912 4.5912 4.6855 4.6855 5.6336 5.6336 8.3772 8.3772 8.4276 8.4276 9.0634 9.0634 9.4506 9.4506 k = 0.5065 0.0983-0.0012 ( 4198 PWs) bands (ev): -9.0689 -9.0689 -9.0621 -9.0621 -7.4778 -7.4778 -7.0922 -7.0922 1.6329 1.6329 1.6570 1.6570 1.9322 1.9322 1.9493 1.9493 2.1197 2.1197 2.2186 2.2186 4.0915 4.0915 4.4039 4.4039 4.4890 4.4890 4.6058 4.6058 4.6966 4.6966 5.6368 5.6368 8.3711 8.3711 8.4176 8.4176 9.0737 9.0737 9.4375 9.4375 k = 0.5032 0.0977 0.0281 ( 4198 PWs) bands (ev): -9.0710 -9.0710 -9.0638 -9.0638 -7.4783 -7.4783 -7.0929 -7.0929 1.6444 1.6444 1.6552 1.6552 1.9361 1.9361 1.9466 1.9466 2.1184 2.1184 2.2025 2.2025 4.0916 4.0916 4.4073 4.4073 4.4932 4.4932 4.6138 4.6138 4.7043 4.7043 5.6387 5.6387 8.3666 8.3666 8.4123 8.4123 9.0814 9.0814 9.4263 9.4263 k = 0.5000 0.0971 0.0574 ( 4198 PWs) bands (ev): -9.0718 -9.0718 -9.0644 -9.0644 -7.4785 -7.4785 -7.0931 -7.0931 1.6469 1.6469 1.6562 1.6562 1.9366 1.9366 1.9464 1.9464 2.1179 2.1179 2.1969 2.1969 4.0916 4.0916 4.4084 4.4084 4.4946 4.4946 4.6164 4.6164 4.7070 4.7070 5.6394 5.6394 8.3649 8.3649 8.4106 8.4106 9.0843 9.0843 9.4218 9.4218 k = 0.5000-1.2393-0.7335 ( 4158 PWs) bands (ev): -8.4308 -8.4308 -8.3685 -8.3685 -7.1414 -7.1414 -6.9096 -6.9096 0.7540 0.7540 1.5361 1.5361 2.0893 2.0893 2.2827 2.2827 2.9851 2.9851 3.1166 3.1166 3.1745 3.1745 3.4228 3.4228 3.7024 3.7024 4.6125 4.6125 4.6526 4.6526 5.1014 5.1014 8.7025 8.7025 8.8632 8.8632 9.7041 9.7041 10.1086 10.1086 k = 0.5271-1.2312-0.7287 ( 4163 PWs) bands (ev): -8.4309 -8.4309 -8.3684 -8.3684 -7.1414 -7.1414 -6.9096 -6.9096 0.7542 0.7542 1.5368 1.5368 2.0887 2.0887 2.2786 2.2786 2.9898 2.9898 3.1176 3.1176 3.1741 3.1741 3.4239 3.4239 3.7019 3.7019 4.6125 4.6125 4.6512 4.6512 5.1002 5.1002 8.7022 8.7022 8.8629 8.8629 9.7034 9.7035 10.1092 10.1092 k = 0.5541-1.2231-0.7239 ( 4163 PWs) bands (ev): -8.4311 -8.4311 -8.3682 -8.3682 -7.1415 -7.1415 -6.9096 -6.9096 0.7547 0.7547 1.5392 1.5392 2.0867 2.0867 2.2666 2.2666 3.0032 3.0032 3.1208 3.1208 3.1729 3.1729 3.4270 3.4270 3.7003 3.7003 4.6125 4.6125 4.6471 4.6471 5.0968 5.0968 8.7014 8.7014 8.8621 8.8621 9.7015 9.7015 10.1109 10.1109 k = 0.5812-1.2150-0.7191 ( 4166 PWs) bands (ev): -8.4314 -8.4314 -8.3679 -8.3679 -7.1416 -7.1416 -6.9096 -6.9096 0.7556 0.7556 1.5432 1.5432 2.0835 2.0835 2.2478 2.2478 3.0238 3.0238 3.1265 3.1265 3.1711 3.1711 3.4322 3.4322 3.6977 3.6977 4.6125 4.6125 4.6403 4.6403 5.0912 5.0912 8.7000 8.7000 8.8607 8.8607 9.6984 9.6984 10.1138 10.1138 k = 0.6083-1.2070-0.7143 ( 4172 PWs) bands (ev): -8.4319 -8.4319 -8.3675 -8.3675 -7.1417 -7.1417 -6.9096 -6.9096 0.7568 0.7568 1.5487 1.5487 2.0790 2.0790 2.2237 2.2237 3.0489 3.0489 3.1352 3.1352 3.1693 3.1693 3.4391 3.4391 3.6940 3.6940 4.6125 4.6125 4.6309 4.6309 5.0836 5.0836 8.6981 8.6981 8.8589 8.8589 9.6942 9.6942 10.1178 10.1178 k = 0.6354-1.1989-0.7096 ( 4184 PWs) bands (ev): -8.4324 -8.4324 -8.3671 -8.3671 -7.1418 -7.1418 -6.9096 -6.9096 0.7583 0.7583 1.5558 1.5558 2.0732 2.0732 2.1959 2.1959 3.0746 3.0746 3.1477 3.1477 3.1692 3.1692 3.4476 3.4476 3.6894 3.6894 4.6125 4.6125 4.6193 4.6193 5.0741 5.0741 8.6957 8.6957 8.8568 8.8568 9.6893 9.6893 10.1226 10.1226 k = 0.6624-1.1908-0.7048 ( 4194 PWs) bands (ev): -8.4330 -8.4330 -8.3666 -8.3666 -7.1420 -7.1420 -6.9096 -6.9096 0.7600 0.7600 1.5645 1.5645 2.0660 2.0660 2.1660 2.1660 3.0959 3.0959 3.1571 3.1571 3.1810 3.1810 3.4575 3.4575 3.6838 3.6838 4.6051 4.6051 4.6129 4.6129 5.0629 5.0629 8.6930 8.6930 8.8543 8.8543 9.6838 9.6838 10.1283 10.1283 k = 0.6895-1.1827-0.7000 ( 4195 PWs) bands (ev): -8.4336 -8.4336 -8.3660 -8.3660 -7.1422 -7.1422 -6.9096 -6.9096 0.7618 0.7618 1.5747 1.5747 2.0569 2.0569 2.1357 2.1357 3.1103 3.1103 3.1587 3.1587 3.2107 3.2107 3.4685 3.4685 3.6773 3.6773 4.5895 4.5895 4.6128 4.6128 5.0503 5.0503 8.6900 8.6900 8.8517 8.8517 9.6780 9.6780 10.1346 10.1346 k = 0.7166-1.1746-0.6952 ( 4193 PWs) bands (ev): -8.4343 -8.4343 -8.3655 -8.3655 -7.1424 -7.1424 -6.9096 -6.9096 0.7638 0.7638 1.5864 1.5864 2.0446 2.0446 2.1073 2.1073 3.1187 3.1187 3.1601 3.1601 3.2484 3.2484 3.4804 3.4804 3.6700 3.6700 4.5722 4.5722 4.6128 4.6128 5.0367 5.0367 8.6869 8.6869 8.8490 8.8490 9.6720 9.6720 10.1413 10.1413 k = 0.7436-1.1665-0.6904 ( 4185 PWs) bands (ev): -8.4349 -8.4349 -8.3650 -8.3650 -7.1426 -7.1426 -6.9096 -6.9096 0.7658 0.7658 1.5995 1.5995 2.0269 2.0269 2.0839 2.0839 3.1226 3.1226 3.1634 3.1634 3.2891 3.2891 3.4931 3.4931 3.6620 3.6620 4.5538 4.5538 4.6129 4.6129 5.0224 5.0224 8.6836 8.6836 8.8463 8.8463 9.6661 9.6661 10.1482 10.1482 k = 0.7707-1.1584-0.6856 ( 4182 PWs) bands (ev): -8.4355 -8.4355 -8.3646 -8.3646 -7.1429 -7.1429 -6.9096 -6.9096 0.7678 0.7678 1.6142 1.6142 2.0029 2.0029 2.0671 2.0671 3.1235 3.1235 3.1684 3.1684 3.3304 3.3304 3.5062 3.5062 3.6534 3.6534 4.5348 4.5348 4.6129 4.6129 5.0077 5.0077 8.6803 8.6803 8.8438 8.8438 9.6604 9.6604 10.1552 10.1552 k = 0.7978-1.1503-0.6808 ( 4186 PWs) bands (ev): -8.4361 -8.4361 -8.3642 -8.3642 -7.1431 -7.1431 -6.9096 -6.9096 0.7696 0.7696 1.6301 1.6301 1.9749 1.9749 2.0554 2.0554 3.1228 3.1228 3.1740 3.1740 3.3706 3.3706 3.5197 3.5197 3.6444 3.6444 4.5158 4.5158 4.6129 4.6129 4.9931 4.9931 8.6771 8.6771 8.8414 8.8414 9.6550 9.6550 10.1620 10.1620 k = 0.8249-1.1422-0.6760 ( 4190 PWs) bands (ev): -8.4366 -8.4366 -8.3640 -8.3640 -7.1433 -7.1433 -6.9097 -6.9097 0.7713 0.7713 1.6474 1.6474 1.9455 1.9455 2.0466 2.0466 3.1214 3.1214 3.1795 3.1795 3.4084 3.4084 3.5329 3.5329 3.6355 3.6355 4.4974 4.4974 4.6128 4.6128 4.9790 4.9790 8.6740 8.6740 8.8394 8.8394 9.6502 9.6502 10.1684 10.1684 Writing output data file ZrNCl.save init_run : 0.38s CPU 0.65s WALL ( 1 calls) electrons : 483.90s CPU 487.33s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.05s WALL ( 1 calls) potinit : 0.09s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 483.90s CPU 487.32s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.02s CPU 0.02s WALL ( 1 calls) newd : 0.05s CPU 0.06s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 322 calls) cegterg : 436.52s CPU 438.85s WALL ( 694 calls) Called by sum_band: Called by *egterg: h_psi : 403.81s CPU 405.88s WALL ( 11841 calls) s_psi : 7.86s CPU 7.97s WALL ( 11841 calls) g_psi : 0.19s CPU 0.24s WALL ( 10825 calls) cdiaghg : 52.52s CPU 53.20s WALL ( 11147 calls) cegterg:over : 5.40s CPU 5.42s WALL ( 10825 calls) cegterg:upda : 6.22s CPU 5.97s WALL ( 10825 calls) cegterg:last : 2.30s CPU 2.34s WALL ( 1660 calls) cdiaghg:chol : 3.18s CPU 3.11s WALL ( 11147 calls) cdiaghg:inve : 1.44s CPU 1.54s WALL ( 11147 calls) cdiaghg:para : 2.92s CPU 3.11s WALL ( 22294 calls) Called by h_psi: h_psi:vloc : 392.12s CPU 394.08s WALL ( 11841 calls) h_psi:vnl : 11.43s CPU 11.58s WALL ( 11841 calls) add_vuspsi : 5.27s CPU 5.37s WALL ( 11841 calls) General routines calbec : 6.12s CPU 6.18s WALL ( 11841 calls) fft : 0.00s CPU 0.02s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 365.41s CPU 367.06s WALL ( 811252 calls) interpolate : 0.00s CPU 0.01s WALL ( 4 calls) davcio : 0.17s CPU 0.16s WALL ( 644 calls) Parallel routines fft_scatter : 57.36s CPU 56.94s WALL ( 811275 calls) PWSCF : 8m17.24s CPU 8m57.93s WALL This run was terminated on: 17:32:41 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=