Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:18:20 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: ./Zr2Si.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 39 39 11 1046 1046 162 Max 40 40 12 1050 1050 164 Sum 1417 1417 421 37723 37723 5881 bravais-lattice index = 14 lattice parameter (alat) = 10.1831 a.u. unit-cell volume = 790.3221 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.183075 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.246979 celldm(5)= -0.246979 celldm(6)= -0.506041 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.506041 0.862509 0.000000 ) a(3) = ( -0.246979 -0.431255 0.867768 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.586708 0.576191 ) b(2) = ( 0.000000 1.159408 0.576191 ) b(3) = ( 0.000000 0.000000 1.152382 ) 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Si 4.00 28.08550 Si( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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= 309 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032362 k( 2) = ( 0.0000000 0.0000000 0.0169468), wk = 0.0032362 k( 3) = ( 0.0000000 0.0000000 0.0338936), wk = 0.0032362 k( 4) = ( 0.0000000 0.0000000 0.0508404), wk = 0.0032362 k( 5) = ( 0.0000000 0.0000000 0.0677872), wk = 0.0032362 k( 6) = ( 0.0000000 0.0000000 0.0847340), wk = 0.0032362 k( 7) = ( 0.0000000 0.0000000 0.1016808), wk = 0.0032362 k( 8) = ( 0.0000000 0.0000000 0.1186276), wk = 0.0032362 k( 9) = ( 0.0000000 0.0000000 0.1355744), wk = 0.0032362 k( 10) = ( 0.0000000 0.0000000 0.1525212), wk = 0.0032362 k( 11) = ( 0.0000000 0.0000000 0.1694680), wk = 0.0032362 k( 12) = ( 0.0000000 0.0000000 0.1864148), wk = 0.0032362 k( 13) = ( 0.0000000 0.0000000 0.2033616), wk = 0.0032362 k( 14) = ( 0.0000000 0.0000000 0.2203084), wk = 0.0032362 k( 15) = ( 0.0000000 0.0000000 0.2372552), wk = 0.0032362 k( 16) = ( 0.0000000 0.0000000 0.2542020), wk = 0.0032362 k( 17) = ( 0.0000000 0.0000000 0.2711488), wk = 0.0032362 k( 18) = ( 0.0000000 0.0000000 0.2880956), wk = 0.0032362 k( 19) = ( 0.0000000 0.0000000 0.3050424), wk = 0.0032362 k( 20) = ( 0.0000000 0.0000000 0.3219892), wk = 0.0032362 k( 21) = ( 0.0000000 0.0000000 0.3389360), wk = 0.0032362 k( 22) = ( 0.0000000 0.0000000 0.3558828), wk = 0.0032362 k( 23) = ( 0.0000000 0.0000000 0.3728296), wk = 0.0032362 k( 24) = ( 0.0000000 0.0000000 0.3897764), wk = 0.0032362 k( 25) = ( 0.0000000 0.0000000 0.4067232), wk = 0.0032362 k( 26) = ( 0.0000000 0.0000000 0.4236700), wk = 0.0032362 k( 27) = ( 0.0000000 0.0000000 0.4406168), wk = 0.0032362 k( 28) = ( 0.0000000 0.0000000 0.4575636), wk = 0.0032362 k( 29) = ( 0.0000000 0.0000000 0.4745104), wk = 0.0032362 k( 30) = ( 0.0000000 0.0000000 0.4914572), wk = 0.0032362 k( 31) = ( 0.0000000 0.0000000 0.5084040), wk = 0.0032362 k( 32) = ( 0.0000000 0.0000000 0.5253508), wk = 0.0032362 k( 33) = ( 0.0000000 0.0000000 0.5422976), wk = 0.0032362 k( 34) = ( 0.0000000 0.0000000 0.5592444), wk = 0.0032362 k( 35) = ( 0.0000000 0.0000000 0.5761912), wk = 0.0032362 k( 36) = ( 0.0000000 0.0000000 0.5761912), wk = 0.0032362 k( 37) = ( -0.0147059 0.0084221 0.5761912), wk = 0.0032362 k( 38) = ( -0.0294118 0.0168441 0.5761912), wk = 0.0032362 k( 39) = ( -0.0441177 0.0252662 0.5761912), wk = 0.0032362 k( 40) = ( -0.0588235 0.0336882 0.5761912), wk = 0.0032362 k( 41) = ( -0.0735294 0.0421103 0.5761912), wk = 0.0032362 k( 42) = ( -0.0882353 0.0505323 0.5761912), wk = 0.0032362 k( 43) = ( -0.1029412 0.0589544 0.5761912), wk = 0.0032362 k( 44) = ( -0.1176471 0.0673765 0.5761912), wk = 0.0032362 k( 45) = ( -0.1323529 0.0757985 0.5761912), wk = 0.0032362 k( 46) = ( -0.1470588 0.0842206 0.5761912), wk = 0.0032362 k( 47) = ( -0.1617647 0.0926426 0.5761912), wk = 0.0032362 k( 48) = ( -0.1764706 0.1010647 0.5761912), wk = 0.0032362 k( 49) = ( -0.1911765 0.1094867 0.5761912), wk = 0.0032362 k( 50) = ( -0.2058823 0.1179088 0.5761912), wk = 0.0032362 k( 51) = ( -0.2205882 0.1263308 0.5761912), wk = 0.0032362 k( 52) = ( -0.2352941 0.1347529 0.5761912), wk = 0.0032362 k( 53) = ( -0.2500000 0.1431750 0.5761912), wk = 0.0032362 k( 54) = ( -0.2647059 0.1515970 0.5761912), wk = 0.0032362 k( 55) = ( -0.2794118 0.1600191 0.5761912), wk = 0.0032362 k( 56) = ( -0.2941177 0.1684411 0.5761912), wk = 0.0032362 k( 57) = ( -0.3088235 0.1768632 0.5761912), wk = 0.0032362 k( 58) = ( -0.3235294 0.1852852 0.5761912), wk = 0.0032362 k( 59) = ( -0.3382353 0.1937073 0.5761912), wk = 0.0032362 k( 60) = ( -0.3529412 0.2021294 0.5761912), wk = 0.0032362 k( 61) = ( -0.3676471 0.2105514 0.5761912), wk = 0.0032362 k( 62) = ( -0.3823529 0.2189735 0.5761912), wk = 0.0032362 k( 63) = ( -0.3970588 0.2273955 0.5761912), wk = 0.0032362 k( 64) = ( -0.4117647 0.2358176 0.5761912), wk = 0.0032362 k( 65) = ( -0.4264706 0.2442396 0.5761912), wk = 0.0032362 k( 66) = ( -0.4411765 0.2526617 0.5761912), wk = 0.0032362 k( 67) = ( -0.4558823 0.2610837 0.5761912), wk = 0.0032362 k( 68) = ( -0.4705882 0.2695058 0.5761912), wk = 0.0032362 k( 69) = ( -0.4852941 0.2779279 0.5761912), wk = 0.0032362 k( 70) = ( -0.5000000 0.2863499 0.5761912), wk = 0.0032362 k( 71) = ( -0.5000000 0.2863499 0.5761912), wk = 0.0032362 k( 72) = ( -0.4895833 0.2803843 0.5641872), wk = 0.0032362 k( 73) = ( -0.4791667 0.2744187 0.5521832), wk = 0.0032362 k( 74) = ( -0.4687500 0.2684530 0.5401792), wk = 0.0032362 k( 75) = ( -0.4583333 0.2624874 0.5281752), wk = 0.0032362 k( 76) = ( -0.4479167 0.2565218 0.5161713), wk = 0.0032362 k( 77) = ( -0.4375000 0.2505562 0.5041673), wk = 0.0032362 k( 78) = ( -0.4270833 0.2445905 0.4921633), wk = 0.0032362 k( 79) = ( -0.4166667 0.2386249 0.4801593), wk = 0.0032362 k( 80) = ( -0.4062500 0.2326593 0.4681553), wk = 0.0032362 k( 81) = ( -0.3958333 0.2266937 0.4561513), wk = 0.0032362 k( 82) = ( -0.3854167 0.2207281 0.4441474), wk = 0.0032362 k( 83) = ( -0.3750000 0.2147624 0.4321434), wk = 0.0032362 k( 84) = ( -0.3645833 0.2087968 0.4201394), wk = 0.0032362 k( 85) = ( -0.3541667 0.2028312 0.4081354), wk = 0.0032362 k( 86) = ( -0.3437500 0.1968656 0.3961314), wk = 0.0032362 k( 87) = ( -0.3333333 0.1908999 0.3841274), wk = 0.0032362 k( 88) = ( -0.3229167 0.1849343 0.3721235), wk = 0.0032362 k( 89) = ( -0.3125000 0.1789687 0.3601195), wk = 0.0032362 k( 90) = ( -0.3020833 0.1730031 0.3481155), wk = 0.0032362 k( 91) = ( -0.2916667 0.1670374 0.3361115), wk = 0.0032362 k( 92) = ( -0.2812500 0.1610718 0.3241075), wk = 0.0032362 k( 93) = ( -0.2708333 0.1551062 0.3121035), wk = 0.0032362 k( 94) = ( -0.2604167 0.1491406 0.3000996), wk = 0.0032362 k( 95) = ( -0.2500000 0.1431750 0.2880956), wk = 0.0032362 k( 96) = ( -0.2395833 0.1372093 0.2760916), wk = 0.0032362 k( 97) = ( -0.2291667 0.1312437 0.2640876), wk = 0.0032362 k( 98) = ( -0.2187500 0.1252781 0.2520836), wk = 0.0032362 k( 99) = ( -0.2083333 0.1193125 0.2400797), wk = 0.0032362 k( 100) = ( -0.1979167 0.1133468 0.2280757), wk = 0.0032362 k( 101) = ( -0.1875000 0.1073812 0.2160717), wk = 0.0032362 k( 102) = ( -0.1770833 0.1014156 0.2040677), wk = 0.0032362 k( 103) = ( -0.1666667 0.0954500 0.1920637), wk = 0.0032362 k( 104) = ( -0.1562500 0.0894843 0.1800597), wk = 0.0032362 k( 105) = ( -0.1458333 0.0835187 0.1680558), wk = 0.0032362 k( 106) = ( -0.1354167 0.0775531 0.1560518), wk = 0.0032362 k( 107) = ( -0.1250000 0.0715875 0.1440478), wk = 0.0032362 k( 108) = ( -0.1145833 0.0656219 0.1320438), wk = 0.0032362 k( 109) = ( -0.1041667 0.0596562 0.1200398), wk = 0.0032362 k( 110) = ( -0.0937500 0.0536906 0.1080358), wk = 0.0032362 k( 111) = ( -0.0833333 0.0477250 0.0960319), wk = 0.0032362 k( 112) = ( -0.0729167 0.0417594 0.0840279), wk = 0.0032362 k( 113) = ( -0.0625000 0.0357937 0.0720239), wk = 0.0032362 k( 114) = ( -0.0520833 0.0298281 0.0600199), wk = 0.0032362 k( 115) = ( -0.0416667 0.0238625 0.0480159), wk = 0.0032362 k( 116) = ( -0.0312500 0.0178969 0.0360119), wk = 0.0032362 k( 117) = ( -0.0208333 0.0119312 0.0240080), wk = 0.0032362 k( 118) = ( -0.0104167 0.0059656 0.0120040), wk = 0.0032362 k( 119) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032362 k( 120) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032362 k( 121) = ( 0.0084488 0.0147526 -0.0000000), wk = 0.0032362 k( 122) = ( 0.0168977 0.0295052 -0.0000000), wk = 0.0032362 k( 123) = ( 0.0253465 0.0442579 -0.0000000), wk = 0.0032362 k( 124) = ( 0.0337953 0.0590105 -0.0000000), wk = 0.0032362 k( 125) = ( 0.0422441 0.0737631 -0.0000000), wk = 0.0032362 k( 126) = ( 0.0506930 0.0885158 -0.0000000), wk = 0.0032362 k( 127) = ( 0.0591418 0.1032684 -0.0000000), wk = 0.0032362 k( 128) = ( 0.0675906 0.1180210 -0.0000000), wk = 0.0032362 k( 129) = ( 0.0760394 0.1327737 -0.0000000), wk = 0.0032362 k( 130) = ( 0.0844883 0.1475263 -0.0000000), wk = 0.0032362 k( 131) = ( 0.0929371 0.1622789 -0.0000000), wk = 0.0032362 k( 132) = ( 0.1013859 0.1770315 -0.0000000), wk = 0.0032362 k( 133) = ( 0.1098348 0.1917842 -0.0000000), wk = 0.0032362 k( 134) = ( 0.1182836 0.2065368 -0.0000000), wk = 0.0032362 k( 135) = ( 0.1267324 0.2212894 -0.0000000), wk = 0.0032362 k( 136) = ( 0.1351812 0.2360421 -0.0000000), wk = 0.0032362 k( 137) = ( 0.1436301 0.2507947 -0.0000000), wk = 0.0032362 k( 138) = ( 0.1520789 0.2655473 -0.0000000), wk = 0.0032362 k( 139) = ( 0.1605277 0.2802999 -0.0000000), wk = 0.0032362 k( 140) = ( 0.1689766 0.2950526 -0.0000000), wk = 0.0032362 k( 141) = ( 0.1774254 0.3098052 -0.0000000), wk = 0.0032362 k( 142) = ( 0.1858742 0.3245578 -0.0000000), wk = 0.0032362 k( 143) = ( 0.1943230 0.3393104 -0.0000000), wk = 0.0032362 k( 144) = ( 0.2027719 0.3540631 -0.0000000), wk = 0.0032362 k( 145) = ( 0.2112207 0.3688157 -0.0000000), wk = 0.0032362 k( 146) = ( 0.2196695 0.3835683 -0.0000000), wk = 0.0032362 k( 147) = ( 0.2281183 0.3983210 -0.0000000), wk = 0.0032362 k( 148) = ( 0.2365672 0.4130736 -0.0000000), wk = 0.0032362 k( 149) = ( 0.2450160 0.4278262 -0.0000000), wk = 0.0032362 k( 150) = ( 0.2534648 0.4425788 -0.0000000), wk = 0.0032362 k( 151) = ( 0.2619136 0.4573315 -0.0000000), wk = 0.0032362 k( 152) = ( 0.2703625 0.4720841 -0.0000000), wk = 0.0032362 k( 153) = ( 0.2788113 0.4868367 -0.0000000), wk = 0.0032362 k( 154) = ( 0.2872601 0.5015893 -0.0000000), wk = 0.0032362 k( 155) = ( 0.2957090 0.5163420 -0.0000000), wk = 0.0032362 k( 156) = ( 0.3041578 0.5310946 -0.0000000), wk = 0.0032362 k( 157) = ( 0.3126066 0.5458472 -0.0000000), wk = 0.0032362 k( 158) = ( 0.3210554 0.5605999 -0.0000000), wk = 0.0032362 k( 159) = ( 0.3295043 0.5753525 -0.0000000), wk = 0.0032362 k( 160) = ( 0.3379531 0.5901051 -0.0000000), wk = 0.0032362 k( 161) = ( 0.3464019 0.6048577 -0.0000000), wk = 0.0032362 k( 162) = ( 0.3548507 0.6196104 -0.0000000), wk = 0.0032362 k( 163) = ( 0.3632996 0.6343630 -0.0000000), wk = 0.0032362 k( 164) = ( 0.3717484 0.6491156 -0.0000000), wk = 0.0032362 k( 165) = ( 0.3801972 0.6638683 -0.0000000), wk = 0.0032362 k( 166) = ( 0.3886461 0.6786209 -0.0000000), wk = 0.0032362 k( 167) = ( 0.3970949 0.6933735 -0.0000000), wk = 0.0032362 k( 168) = ( 0.4055437 0.7081262 -0.0000000), wk = 0.0032362 k( 169) = ( 0.4139925 0.7228788 -0.0000000), wk = 0.0032362 k( 170) = ( 0.4139925 0.7228788 -0.0000000), wk = 0.0032362 k( 171) = ( 0.4097876 0.7155365 0.0147741), wk = 0.0032362 k( 172) = ( 0.4055827 0.7081942 0.0295483), wk = 0.0032362 k( 173) = ( 0.4013777 0.7008519 0.0443224), wk = 0.0032362 k( 174) = ( 0.3971728 0.6935095 0.0590965), wk = 0.0032362 k( 175) = ( 0.3929679 0.6861672 0.0738707), wk = 0.0032362 k( 176) = ( 0.3887629 0.6788249 0.0886448), wk = 0.0032362 k( 177) = ( 0.3845580 0.6714826 0.1034189), wk = 0.0032362 k( 178) = ( 0.3803531 0.6641403 0.1181931), wk = 0.0032362 k( 179) = ( 0.3761481 0.6567980 0.1329672), wk = 0.0032362 k( 180) = ( 0.3719432 0.6494557 0.1477413), wk = 0.0032362 k( 181) = ( 0.3677382 0.6421134 0.1625155), wk = 0.0032362 k( 182) = ( 0.3635333 0.6347711 0.1772896), wk = 0.0032362 k( 183) = ( 0.3593284 0.6274288 0.1920637), wk = 0.0032362 k( 184) = ( 0.3551234 0.6200865 0.2068378), wk = 0.0032362 k( 185) = ( 0.3509185 0.6127442 0.2216120), wk = 0.0032362 k( 186) = ( 0.3467135 0.6054019 0.2363861), wk = 0.0032362 k( 187) = ( 0.3425086 0.5980596 0.2511602), wk = 0.0032362 k( 188) = ( 0.3383037 0.5907173 0.2659344), wk = 0.0032362 k( 189) = ( 0.3340987 0.5833750 0.2807085), wk = 0.0032362 k( 190) = ( 0.3298938 0.5760327 0.2954826), wk = 0.0032362 k( 191) = ( 0.3256889 0.5686904 0.3102568), wk = 0.0032362 k( 192) = ( 0.3214839 0.5613481 0.3250309), wk = 0.0032362 k( 193) = ( 0.3172790 0.5540057 0.3398050), wk = 0.0032362 k( 194) = ( 0.3130740 0.5466634 0.3545792), wk = 0.0032362 k( 195) = ( 0.3088691 0.5393211 0.3693533), wk = 0.0032362 k( 196) = ( 0.3046642 0.5319788 0.3841274), wk = 0.0032362 k( 197) = ( 0.3004592 0.5246365 0.3989016), wk = 0.0032362 k( 198) = ( 0.2962543 0.5172942 0.4136757), wk = 0.0032362 k( 199) = ( 0.2920494 0.5099519 0.4284498), wk = 0.0032362 k( 200) = ( 0.2878444 0.5026096 0.4432240), wk = 0.0032362 k( 201) = ( 0.2836395 0.4952673 0.4579981), wk = 0.0032362 k( 202) = ( 0.2794346 0.4879250 0.4727722), wk = 0.0032362 k( 203) = ( 0.2752296 0.4805827 0.4875464), wk = 0.0032362 k( 204) = ( 0.2710247 0.4732404 0.5023205), wk = 0.0032362 k( 205) = ( 0.2668198 0.4658981 0.5170946), wk = 0.0032362 k( 206) = ( 0.2626148 0.4585558 0.5318688), wk = 0.0032362 k( 207) = ( 0.2584099 0.4512135 0.5466429), wk = 0.0032362 k( 208) = ( 0.2542049 0.4438712 0.5614170), wk = 0.0032362 k( 209) = ( 0.2500000 0.4365289 0.5761912), wk = 0.0032362 k( 210) = ( 0.2500000 0.4365289 0.5761912), wk = 0.0032362 k( 211) = ( 0.2395833 0.4424945 0.5641872), wk = 0.0032362 k( 212) = ( 0.2291667 0.4484601 0.5521832), wk = 0.0032362 k( 213) = ( 0.2187500 0.4544257 0.5401792), wk = 0.0032362 k( 214) = ( 0.2083333 0.4603914 0.5281752), wk = 0.0032362 k( 215) = ( 0.1979167 0.4663570 0.5161713), wk = 0.0032362 k( 216) = ( 0.1875000 0.4723226 0.5041673), wk = 0.0032362 k( 217) = ( 0.1770833 0.4782882 0.4921633), wk = 0.0032362 k( 218) = ( 0.1666667 0.4842538 0.4801593), wk = 0.0032362 k( 219) = ( 0.1562500 0.4902195 0.4681553), wk = 0.0032362 k( 220) = ( 0.1458333 0.4961851 0.4561513), wk = 0.0032362 k( 221) = ( 0.1354167 0.5021507 0.4441474), wk = 0.0032362 k( 222) = ( 0.1250000 0.5081163 0.4321434), wk = 0.0032362 k( 223) = ( 0.1145833 0.5140820 0.4201394), wk = 0.0032362 k( 224) = ( 0.1041667 0.5200476 0.4081354), wk = 0.0032362 k( 225) = ( 0.0937500 0.5260132 0.3961314), wk = 0.0032362 k( 226) = ( 0.0833333 0.5319788 0.3841274), wk = 0.0032362 k( 227) = ( 0.0729167 0.5379445 0.3721235), wk = 0.0032362 k( 228) = ( 0.0625000 0.5439101 0.3601195), wk = 0.0032362 k( 229) = ( 0.0520833 0.5498757 0.3481155), wk = 0.0032362 k( 230) = ( 0.0416667 0.5558413 0.3361115), wk = 0.0032362 k( 231) = ( 0.0312500 0.5618069 0.3241075), wk = 0.0032362 k( 232) = ( 0.0208333 0.5677726 0.3121035), wk = 0.0032362 k( 233) = ( 0.0104167 0.5737382 0.3000996), wk = 0.0032362 k( 234) = ( 0.0000000 0.5797038 0.2880956), wk = 0.0032362 k( 235) = ( 0.0000000 0.5797038 0.2880956), wk = 0.0032362 k( 236) = ( -0.0133546 0.5750853 0.2973890), wk = 0.0032362 k( 237) = ( -0.0267092 0.5704667 0.3066824), wk = 0.0032362 k( 238) = ( -0.0400638 0.5658482 0.3159758), wk = 0.0032362 k( 239) = ( -0.0534184 0.5612296 0.3252692), wk = 0.0032362 k( 240) = ( -0.0667730 0.5566111 0.3345626), wk = 0.0032362 k( 241) = ( -0.0801276 0.5519925 0.3438560), wk = 0.0032362 k( 242) = ( -0.0934822 0.5473740 0.3531494), wk = 0.0032362 k( 243) = ( -0.1068368 0.5427554 0.3624428), wk = 0.0032362 k( 244) = ( -0.1201914 0.5381369 0.3717362), wk = 0.0032362 k( 245) = ( -0.1335460 0.5335183 0.3810296), wk = 0.0032362 k( 246) = ( -0.1469006 0.5288998 0.3903231), wk = 0.0032362 k( 247) = ( -0.1602552 0.5242813 0.3996165), wk = 0.0032362 k( 248) = ( -0.1736098 0.5196627 0.4089099), wk = 0.0032362 k( 249) = ( -0.1869644 0.5150442 0.4182033), wk = 0.0032362 k( 250) = ( -0.2003190 0.5104256 0.4274967), wk = 0.0032362 k( 251) = ( -0.2136736 0.5058071 0.4367901), wk = 0.0032362 k( 252) = ( -0.2270282 0.5011885 0.4460835), wk = 0.0032362 k( 253) = ( -0.2403828 0.4965700 0.4553769), wk = 0.0032362 k( 254) = ( -0.2537374 0.4919514 0.4646703), wk = 0.0032362 k( 255) = ( -0.2670920 0.4873329 0.4739637), wk = 0.0032362 k( 256) = ( -0.2804466 0.4827143 0.4832571), wk = 0.0032362 k( 257) = ( -0.2938012 0.4780958 0.4925505), wk = 0.0032362 k( 258) = ( -0.3071558 0.4734772 0.5018439), wk = 0.0032362 k( 259) = ( -0.3205104 0.4688587 0.5111373), wk = 0.0032362 k( 260) = ( -0.3338649 0.4642401 0.5204307), wk = 0.0032362 k( 261) = ( -0.3472195 0.4596216 0.5297241), wk = 0.0032362 k( 262) = ( -0.3605741 0.4550030 0.5390176), wk = 0.0032362 k( 263) = ( -0.3739287 0.4503845 0.5483110), wk = 0.0032362 k( 264) = ( -0.3872834 0.4457660 0.5576044), wk = 0.0032362 k( 265) = ( -0.4006379 0.4411474 0.5668978), wk = 0.0032362 k( 266) = ( -0.4139925 0.4365289 0.5761912), wk = 0.0032362 k( 267) = ( -0.4139925 0.4365289 0.5761912), wk = 0.0032362 k( 268) = ( -0.4218114 0.4228762 0.5761912), wk = 0.0032362 k( 269) = ( -0.4296303 0.4092236 0.5761912), wk = 0.0032362 k( 270) = ( -0.4374491 0.3955710 0.5761912), wk = 0.0032362 k( 271) = ( -0.4452680 0.3819183 0.5761912), wk = 0.0032362 k( 272) = ( -0.4530868 0.3682657 0.5761912), wk = 0.0032362 k( 273) = ( -0.4609057 0.3546131 0.5761912), wk = 0.0032362 k( 274) = ( -0.4687246 0.3409604 0.5761912), wk = 0.0032362 k( 275) = ( -0.4765434 0.3273078 0.5761912), wk = 0.0032362 k( 276) = ( -0.4843623 0.3136552 0.5761912), wk = 0.0032362 k( 277) = ( -0.4921811 0.3000025 0.5761912), wk = 0.0032362 k( 278) = ( -0.5000000 0.2863499 0.5761912), wk = 0.0032362 k( 279) = ( 0.0000000 0.0000000 0.5761912), wk = 0.0032362 k( 280) = ( 0.0083333 0.0145510 0.5761912), wk = 0.0032362 k( 281) = ( 0.0166667 0.0291019 0.5761912), wk = 0.0032362 k( 282) = ( 0.0250000 0.0436529 0.5761912), wk = 0.0032362 k( 283) = ( 0.0333333 0.0582038 0.5761912), wk = 0.0032362 k( 284) = ( 0.0416667 0.0727548 0.5761912), wk = 0.0032362 k( 285) = ( 0.0500000 0.0873058 0.5761912), wk = 0.0032362 k( 286) = ( 0.0583333 0.1018567 0.5761912), wk = 0.0032362 k( 287) = ( 0.0666667 0.1164077 0.5761912), wk = 0.0032362 k( 288) = ( 0.0750000 0.1309587 0.5761912), wk = 0.0032362 k( 289) = ( 0.0833333 0.1455096 0.5761912), wk = 0.0032362 k( 290) = ( 0.0916667 0.1600606 0.5761912), wk = 0.0032362 k( 291) = ( 0.1000000 0.1746115 0.5761912), wk = 0.0032362 k( 292) = ( 0.1083333 0.1891625 0.5761912), wk = 0.0032362 k( 293) = ( 0.1166667 0.2037135 0.5761912), wk = 0.0032362 k( 294) = ( 0.1250000 0.2182644 0.5761912), wk = 0.0032362 k( 295) = ( 0.1333333 0.2328154 0.5761912), wk = 0.0032362 k( 296) = ( 0.1416667 0.2473664 0.5761912), wk = 0.0032362 k( 297) = ( 0.1500000 0.2619173 0.5761912), wk = 0.0032362 k( 298) = ( 0.1583333 0.2764683 0.5761912), wk = 0.0032362 k( 299) = ( 0.1666667 0.2910192 0.5761912), wk = 0.0032362 k( 300) = ( 0.1750000 0.3055702 0.5761912), wk = 0.0032362 k( 301) = ( 0.1833333 0.3201212 0.5761912), wk = 0.0032362 k( 302) = ( 0.1916667 0.3346721 0.5761912), wk = 0.0032362 k( 303) = ( 0.2000000 0.3492231 0.5761912), wk = 0.0032362 k( 304) = ( 0.2083333 0.3637740 0.5761912), wk = 0.0032362 k( 305) = ( 0.2166667 0.3783250 0.5761912), wk = 0.0032362 k( 306) = ( 0.2250000 0.3928760 0.5761912), wk = 0.0032362 k( 307) = ( 0.2333333 0.4074269 0.5761912), wk = 0.0032362 k( 308) = ( 0.2416667 0.4219779 0.5761912), wk = 0.0032362 k( 309) = ( 0.2500000 0.4365289 0.5761912), wk = 0.0032362 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032362 k( 2) = ( 0.0000000 0.0000000 0.0147059), wk = 0.0032362 k( 3) = ( 0.0000000 0.0000000 0.0294118), wk = 0.0032362 k( 4) = ( 0.0000000 0.0000000 0.0441176), wk = 0.0032362 k( 5) = ( 0.0000000 0.0000000 0.0588235), wk = 0.0032362 k( 6) = ( 0.0000000 0.0000000 0.0735294), wk = 0.0032362 k( 7) = ( 0.0000000 0.0000000 0.0882353), wk = 0.0032362 k( 8) = ( 0.0000000 0.0000000 0.1029412), wk = 0.0032362 k( 9) = ( 0.0000000 0.0000000 0.1176471), wk = 0.0032362 k( 10) = ( 0.0000000 0.0000000 0.1323529), wk = 0.0032362 k( 11) = ( 0.0000000 0.0000000 0.1470588), wk = 0.0032362 k( 12) = ( 0.0000000 0.0000000 0.1617647), wk = 0.0032362 k( 13) = ( 0.0000000 0.0000000 0.1764706), wk = 0.0032362 k( 14) = ( 0.0000000 0.0000000 0.1911765), wk = 0.0032362 k( 15) = ( 0.0000000 0.0000000 0.2058823), wk = 0.0032362 k( 16) = ( 0.0000000 0.0000000 0.2205882), wk = 0.0032362 k( 17) = ( 0.0000000 0.0000000 0.2352941), wk = 0.0032362 k( 18) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0032362 k( 19) = ( 0.0000000 0.0000000 0.2647059), wk = 0.0032362 k( 20) = ( 0.0000000 0.0000000 0.2794118), wk = 0.0032362 k( 21) = ( 0.0000000 0.0000000 0.2941177), wk = 0.0032362 k( 22) = ( 0.0000000 0.0000000 0.3088235), wk = 0.0032362 k( 23) = ( 0.0000000 0.0000000 0.3235294), wk = 0.0032362 k( 24) = ( 0.0000000 0.0000000 0.3382353), wk = 0.0032362 k( 25) = ( 0.0000000 0.0000000 0.3529412), wk = 0.0032362 k( 26) = ( 0.0000000 0.0000000 0.3676471), wk = 0.0032362 k( 27) = ( 0.0000000 0.0000000 0.3823529), wk = 0.0032362 k( 28) = ( 0.0000000 0.0000000 0.3970588), wk = 0.0032362 k( 29) = ( 0.0000000 0.0000000 0.4117647), wk = 0.0032362 k( 30) = ( 0.0000000 0.0000000 0.4264706), wk = 0.0032362 k( 31) = ( 0.0000000 0.0000000 0.4411765), wk = 0.0032362 k( 32) = ( 0.0000000 0.0000000 0.4558823), wk = 0.0032362 k( 33) = ( 0.0000000 0.0000000 0.4705882), wk = 0.0032362 k( 34) = ( 0.0000000 0.0000000 0.4852941), wk = 0.0032362 k( 35) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032362 k( 36) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032362 k( 37) = ( -0.0147059 0.0147059 0.5000000), wk = 0.0032362 k( 38) = ( -0.0294118 0.0294118 0.5000000), wk = 0.0032362 k( 39) = ( -0.0441177 0.0441176 0.5000000), wk = 0.0032362 k( 40) = ( -0.0588235 0.0588235 0.5000000), wk = 0.0032362 k( 41) = ( -0.0735294 0.0735294 0.5000000), wk = 0.0032362 k( 42) = ( -0.0882353 0.0882353 0.5000000), wk = 0.0032362 k( 43) = ( -0.1029412 0.1029412 0.5000000), wk = 0.0032362 k( 44) = ( -0.1176471 0.1176471 0.5000000), wk = 0.0032362 k( 45) = ( -0.1323529 0.1323529 0.5000000), wk = 0.0032362 k( 46) = ( -0.1470588 0.1470588 0.5000000), wk = 0.0032362 k( 47) = ( -0.1617647 0.1617647 0.5000000), wk = 0.0032362 k( 48) = ( -0.1764706 0.1764706 0.5000000), wk = 0.0032362 k( 49) = ( -0.1911765 0.1911765 0.5000000), wk = 0.0032362 k( 50) = ( -0.2058823 0.2058823 0.5000000), wk = 0.0032362 k( 51) = ( -0.2205882 0.2205882 0.5000000), wk = 0.0032362 k( 52) = ( -0.2352941 0.2352941 0.5000000), wk = 0.0032362 k( 53) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0032362 k( 54) = ( -0.2647059 0.2647059 0.5000000), wk = 0.0032362 k( 55) = ( -0.2794118 0.2794118 0.5000000), wk = 0.0032362 k( 56) = ( -0.2941177 0.2941177 0.5000000), wk = 0.0032362 k( 57) = ( -0.3088235 0.3088235 0.5000000), wk = 0.0032362 k( 58) = ( -0.3235294 0.3235294 0.5000000), wk = 0.0032362 k( 59) = ( -0.3382353 0.3382353 0.5000000), wk = 0.0032362 k( 60) = ( -0.3529412 0.3529412 0.5000000), wk = 0.0032362 k( 61) = ( -0.3676471 0.3676471 0.5000000), wk = 0.0032362 k( 62) = ( -0.3823529 0.3823529 0.5000000), wk = 0.0032362 k( 63) = ( -0.3970588 0.3970588 0.5000000), wk = 0.0032362 k( 64) = ( -0.4117647 0.4117647 0.5000000), wk = 0.0032362 k( 65) = ( -0.4264706 0.4264706 0.5000000), wk = 0.0032362 k( 66) = ( -0.4411765 0.4411765 0.5000000), wk = 0.0032362 k( 67) = ( -0.4558823 0.4558823 0.5000000), wk = 0.0032362 k( 68) = ( -0.4705882 0.4705882 0.5000000), wk = 0.0032362 k( 69) = ( -0.4852941 0.4852941 0.5000000), wk = 0.0032362 k( 70) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0032362 k( 71) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0032362 k( 72) = ( -0.4895833 0.4895833 0.4895833), wk = 0.0032362 k( 73) = ( -0.4791667 0.4791667 0.4791667), wk = 0.0032362 k( 74) = ( -0.4687500 0.4687500 0.4687500), wk = 0.0032362 k( 75) = ( -0.4583333 0.4583333 0.4583333), wk = 0.0032362 k( 76) = ( -0.4479167 0.4479167 0.4479167), wk = 0.0032362 k( 77) = ( -0.4375000 0.4375000 0.4375000), wk = 0.0032362 k( 78) = ( -0.4270833 0.4270833 0.4270833), wk = 0.0032362 k( 79) = ( -0.4166667 0.4166667 0.4166667), wk = 0.0032362 k( 80) = ( -0.4062500 0.4062500 0.4062500), wk = 0.0032362 k( 81) = ( -0.3958333 0.3958333 0.3958333), wk = 0.0032362 k( 82) = ( -0.3854167 0.3854167 0.3854167), wk = 0.0032362 k( 83) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0032362 k( 84) = ( -0.3645833 0.3645833 0.3645833), wk = 0.0032362 k( 85) = ( -0.3541667 0.3541667 0.3541667), wk = 0.0032362 k( 86) = ( -0.3437500 0.3437500 0.3437500), wk = 0.0032362 k( 87) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0032362 k( 88) = ( -0.3229167 0.3229167 0.3229167), wk = 0.0032362 k( 89) = ( -0.3125000 0.3125000 0.3125000), wk = 0.0032362 k( 90) = ( -0.3020833 0.3020833 0.3020833), wk = 0.0032362 k( 91) = ( -0.2916667 0.2916667 0.2916667), wk = 0.0032362 k( 92) = ( -0.2812500 0.2812500 0.2812500), wk = 0.0032362 k( 93) = ( -0.2708333 0.2708333 0.2708333), wk = 0.0032362 k( 94) = ( -0.2604167 0.2604167 0.2604167), wk = 0.0032362 k( 95) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0032362 k( 96) = ( -0.2395833 0.2395833 0.2395833), wk = 0.0032362 k( 97) = ( -0.2291667 0.2291667 0.2291667), wk = 0.0032362 k( 98) = ( -0.2187500 0.2187500 0.2187500), wk = 0.0032362 k( 99) = ( -0.2083333 0.2083333 0.2083333), wk = 0.0032362 k( 100) = ( -0.1979167 0.1979167 0.1979167), wk = 0.0032362 k( 101) = ( -0.1875000 0.1875000 0.1875000), wk = 0.0032362 k( 102) = ( -0.1770833 0.1770833 0.1770833), wk = 0.0032362 k( 103) = ( -0.1666667 0.1666667 0.1666667), wk = 0.0032362 k( 104) = ( -0.1562500 0.1562500 0.1562500), wk = 0.0032362 k( 105) = ( -0.1458333 0.1458333 0.1458333), wk = 0.0032362 k( 106) = ( -0.1354167 0.1354167 0.1354167), wk = 0.0032362 k( 107) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0032362 k( 108) = ( -0.1145833 0.1145833 0.1145833), wk = 0.0032362 k( 109) = ( -0.1041667 0.1041667 0.1041667), wk = 0.0032362 k( 110) = ( -0.0937500 0.0937500 0.0937500), wk = 0.0032362 k( 111) = ( -0.0833333 0.0833333 0.0833333), wk = 0.0032362 k( 112) = ( -0.0729167 0.0729167 0.0729167), wk = 0.0032362 k( 113) = ( -0.0625000 0.0625000 0.0625000), wk = 0.0032362 k( 114) = ( -0.0520833 0.0520833 0.0520833), wk = 0.0032362 k( 115) = ( -0.0416667 0.0416667 0.0416667), wk = 0.0032362 k( 116) = ( -0.0312500 0.0312500 0.0312500), wk = 0.0032362 k( 117) = ( -0.0208333 0.0208333 0.0208333), wk = 0.0032362 k( 118) = ( -0.0104167 0.0104167 0.0104167), wk = 0.0032362 k( 119) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032362 k( 120) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032362 k( 121) = ( 0.0084488 0.0084488 -0.0084488), wk = 0.0032362 k( 122) = ( 0.0168977 0.0168977 -0.0168977), wk = 0.0032362 k( 123) = ( 0.0253465 0.0253465 -0.0253465), wk = 0.0032362 k( 124) = ( 0.0337953 0.0337953 -0.0337953), wk = 0.0032362 k( 125) = ( 0.0422441 0.0422441 -0.0422441), wk = 0.0032362 k( 126) = ( 0.0506930 0.0506930 -0.0506930), wk = 0.0032362 k( 127) = ( 0.0591418 0.0591418 -0.0591418), wk = 0.0032362 k( 128) = ( 0.0675906 0.0675906 -0.0675906), wk = 0.0032362 k( 129) = ( 0.0760394 0.0760395 -0.0760395), wk = 0.0032362 k( 130) = ( 0.0844883 0.0844883 -0.0844883), wk = 0.0032362 k( 131) = ( 0.0929371 0.0929371 -0.0929371), wk = 0.0032362 k( 132) = ( 0.1013859 0.1013859 -0.1013859), wk = 0.0032362 k( 133) = ( 0.1098348 0.1098348 -0.1098348), wk = 0.0032362 k( 134) = ( 0.1182836 0.1182836 -0.1182836), wk = 0.0032362 k( 135) = ( 0.1267324 0.1267324 -0.1267324), wk = 0.0032362 k( 136) = ( 0.1351812 0.1351812 -0.1351812), wk = 0.0032362 k( 137) = ( 0.1436301 0.1436301 -0.1436301), wk = 0.0032362 k( 138) = ( 0.1520789 0.1520789 -0.1520789), wk = 0.0032362 k( 139) = ( 0.1605277 0.1605277 -0.1605277), wk = 0.0032362 k( 140) = ( 0.1689766 0.1689765 -0.1689766), wk = 0.0032362 k( 141) = ( 0.1774254 0.1774254 -0.1774254), wk = 0.0032362 k( 142) = ( 0.1858742 0.1858742 -0.1858742), wk = 0.0032362 k( 143) = ( 0.1943230 0.1943230 -0.1943230), wk = 0.0032362 k( 144) = ( 0.2027719 0.2027719 -0.2027719), wk = 0.0032362 k( 145) = ( 0.2112207 0.2112207 -0.2112207), wk = 0.0032362 k( 146) = ( 0.2196695 0.2196695 -0.2196695), wk = 0.0032362 k( 147) = ( 0.2281183 0.2281183 -0.2281183), wk = 0.0032362 k( 148) = ( 0.2365672 0.2365672 -0.2365672), wk = 0.0032362 k( 149) = ( 0.2450160 0.2450160 -0.2450160), wk = 0.0032362 k( 150) = ( 0.2534648 0.2534648 -0.2534648), wk = 0.0032362 k( 151) = ( 0.2619136 0.2619136 -0.2619136), wk = 0.0032362 k( 152) = ( 0.2703625 0.2703625 -0.2703625), wk = 0.0032362 k( 153) = ( 0.2788113 0.2788113 -0.2788113), wk = 0.0032362 k( 154) = ( 0.2872601 0.2872601 -0.2872601), wk = 0.0032362 k( 155) = ( 0.2957090 0.2957090 -0.2957090), wk = 0.0032362 k( 156) = ( 0.3041578 0.3041578 -0.3041578), wk = 0.0032362 k( 157) = ( 0.3126066 0.3126066 -0.3126066), wk = 0.0032362 k( 158) = ( 0.3210554 0.3210554 -0.3210554), wk = 0.0032362 k( 159) = ( 0.3295043 0.3295043 -0.3295043), wk = 0.0032362 k( 160) = ( 0.3379531 0.3379531 -0.3379531), wk = 0.0032362 k( 161) = ( 0.3464019 0.3464019 -0.3464019), wk = 0.0032362 k( 162) = ( 0.3548507 0.3548507 -0.3548507), wk = 0.0032362 k( 163) = ( 0.3632996 0.3632996 -0.3632996), wk = 0.0032362 k( 164) = ( 0.3717484 0.3717484 -0.3717484), wk = 0.0032362 k( 165) = ( 0.3801972 0.3801972 -0.3801972), wk = 0.0032362 k( 166) = ( 0.3886461 0.3886461 -0.3886461), wk = 0.0032362 k( 167) = ( 0.3970949 0.3970949 -0.3970949), wk = 0.0032362 k( 168) = ( 0.4055437 0.4055437 -0.4055437), wk = 0.0032362 k( 169) = ( 0.4139925 0.4139925 -0.4139925), wk = 0.0032362 k( 170) = ( 0.4139925 0.4139925 -0.4139925), wk = 0.0032362 k( 171) = ( 0.4097876 0.4097876 -0.3969671), wk = 0.0032362 k( 172) = ( 0.4055827 0.4055827 -0.3799416), wk = 0.0032362 k( 173) = ( 0.4013777 0.4013777 -0.3629162), wk = 0.0032362 k( 174) = ( 0.3971728 0.3971728 -0.3458907), wk = 0.0032362 k( 175) = ( 0.3929679 0.3929679 -0.3288653), wk = 0.0032362 k( 176) = ( 0.3887629 0.3887629 -0.3118398), wk = 0.0032362 k( 177) = ( 0.3845580 0.3845580 -0.2948144), wk = 0.0032362 k( 178) = ( 0.3803531 0.3803530 -0.2777889), wk = 0.0032362 k( 179) = ( 0.3761481 0.3761481 -0.2607635), wk = 0.0032362 k( 180) = ( 0.3719432 0.3719432 -0.2437380), wk = 0.0032362 k( 181) = ( 0.3677382 0.3677382 -0.2267126), wk = 0.0032362 k( 182) = ( 0.3635333 0.3635333 -0.2096871), wk = 0.0032362 k( 183) = ( 0.3593284 0.3593284 -0.1926617), wk = 0.0032362 k( 184) = ( 0.3551234 0.3551234 -0.1756362), wk = 0.0032362 k( 185) = ( 0.3509185 0.3509185 -0.1586108), wk = 0.0032362 k( 186) = ( 0.3467135 0.3467135 -0.1415853), wk = 0.0032362 k( 187) = ( 0.3425086 0.3425086 -0.1245599), wk = 0.0032362 k( 188) = ( 0.3383037 0.3383037 -0.1075344), wk = 0.0032362 k( 189) = ( 0.3340987 0.3340987 -0.0905090), wk = 0.0032362 k( 190) = ( 0.3298938 0.3298938 -0.0734836), wk = 0.0032362 k( 191) = ( 0.3256889 0.3256889 -0.0564581), wk = 0.0032362 k( 192) = ( 0.3214839 0.3214839 -0.0394326), wk = 0.0032362 k( 193) = ( 0.3172790 0.3172790 -0.0224072), wk = 0.0032362 k( 194) = ( 0.3130740 0.3130740 -0.0053818), wk = 0.0032362 k( 195) = ( 0.3088691 0.3088691 0.0116437), wk = 0.0032362 k( 196) = ( 0.3046642 0.3046642 0.0286692), wk = 0.0032362 k( 197) = ( 0.3004592 0.3004592 0.0456946), wk = 0.0032362 k( 198) = ( 0.2962543 0.2962543 0.0627200), wk = 0.0032362 k( 199) = ( 0.2920494 0.2920494 0.0797455), wk = 0.0032362 k( 200) = ( 0.2878444 0.2878444 0.0967709), wk = 0.0032362 k( 201) = ( 0.2836395 0.2836395 0.1137964), wk = 0.0032362 k( 202) = ( 0.2794346 0.2794346 0.1308218), wk = 0.0032362 k( 203) = ( 0.2752296 0.2752296 0.1478473), wk = 0.0032362 k( 204) = ( 0.2710247 0.2710247 0.1648727), wk = 0.0032362 k( 205) = ( 0.2668198 0.2668198 0.1818982), wk = 0.0032362 k( 206) = ( 0.2626148 0.2626148 0.1989237), wk = 0.0032362 k( 207) = ( 0.2584099 0.2584099 0.2159491), wk = 0.0032362 k( 208) = ( 0.2542049 0.2542049 0.2329746), wk = 0.0032362 k( 209) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032362 k( 210) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032362 k( 211) = ( 0.2395833 0.2604167 0.2395833), wk = 0.0032362 k( 212) = ( 0.2291667 0.2708333 0.2291667), wk = 0.0032362 k( 213) = ( 0.2187500 0.2812500 0.2187500), wk = 0.0032362 k( 214) = ( 0.2083333 0.2916667 0.2083333), wk = 0.0032362 k( 215) = ( 0.1979167 0.3020833 0.1979167), wk = 0.0032362 k( 216) = ( 0.1875000 0.3125000 0.1875000), wk = 0.0032362 k( 217) = ( 0.1770833 0.3229167 0.1770833), wk = 0.0032362 k( 218) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0032362 k( 219) = ( 0.1562500 0.3437500 0.1562500), wk = 0.0032362 k( 220) = ( 0.1458333 0.3541667 0.1458333), wk = 0.0032362 k( 221) = ( 0.1354167 0.3645833 0.1354167), wk = 0.0032362 k( 222) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0032362 k( 223) = ( 0.1145833 0.3854167 0.1145833), wk = 0.0032362 k( 224) = ( 0.1041667 0.3958333 0.1041667), wk = 0.0032362 k( 225) = ( 0.0937500 0.4062500 0.0937500), wk = 0.0032362 k( 226) = ( 0.0833333 0.4166667 0.0833333), wk = 0.0032362 k( 227) = ( 0.0729167 0.4270833 0.0729167), wk = 0.0032362 k( 228) = ( 0.0625000 0.4375000 0.0625000), wk = 0.0032362 k( 229) = ( 0.0520833 0.4479167 0.0520833), wk = 0.0032362 k( 230) = ( 0.0416667 0.4583333 0.0416667), wk = 0.0032362 k( 231) = ( 0.0312500 0.4687500 0.0312500), wk = 0.0032362 k( 232) = ( 0.0208333 0.4791667 0.0208333), wk = 0.0032362 k( 233) = ( 0.0104167 0.4895833 0.0104167), wk = 0.0032362 k( 234) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032362 k( 235) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032362 k( 236) = ( -0.0133546 0.5027744 0.0133546), wk = 0.0032362 k( 237) = ( -0.0267092 0.5055489 0.0267092), wk = 0.0032362 k( 238) = ( -0.0400638 0.5083233 0.0400638), wk = 0.0032362 k( 239) = ( -0.0534184 0.5110977 0.0534184), wk = 0.0032362 k( 240) = ( -0.0667730 0.5138722 0.0667730), wk = 0.0032362 k( 241) = ( -0.0801276 0.5166466 0.0801276), wk = 0.0032362 k( 242) = ( -0.0934822 0.5194210 0.0934822), wk = 0.0032362 k( 243) = ( -0.1068368 0.5221955 0.1068368), wk = 0.0032362 k( 244) = ( -0.1201914 0.5249699 0.1201914), wk = 0.0032362 k( 245) = ( -0.1335460 0.5277443 0.1335460), wk = 0.0032362 k( 246) = ( -0.1469006 0.5305188 0.1469006), wk = 0.0032362 k( 247) = ( -0.1602552 0.5332932 0.1602552), wk = 0.0032362 k( 248) = ( -0.1736098 0.5360676 0.1736098), wk = 0.0032362 k( 249) = ( -0.1869644 0.5388421 0.1869644), wk = 0.0032362 k( 250) = ( -0.2003190 0.5416165 0.2003190), wk = 0.0032362 k( 251) = ( -0.2136736 0.5443910 0.2136736), wk = 0.0032362 k( 252) = ( -0.2270282 0.5471654 0.2270282), wk = 0.0032362 k( 253) = ( -0.2403828 0.5499398 0.2403828), wk = 0.0032362 k( 254) = ( -0.2537374 0.5527142 0.2537374), wk = 0.0032362 k( 255) = ( -0.2670920 0.5554887 0.2670920), wk = 0.0032362 k( 256) = ( -0.2804466 0.5582631 0.2804466), wk = 0.0032362 k( 257) = ( -0.2938012 0.5610375 0.2938012), wk = 0.0032362 k( 258) = ( -0.3071558 0.5638120 0.3071558), wk = 0.0032362 k( 259) = ( -0.3205104 0.5665864 0.3205104), wk = 0.0032362 k( 260) = ( -0.3338649 0.5693608 0.3338649), wk = 0.0032362 k( 261) = ( -0.3472195 0.5721353 0.3472195), wk = 0.0032362 k( 262) = ( -0.3605741 0.5749097 0.3605741), wk = 0.0032362 k( 263) = ( -0.3739287 0.5776841 0.3739287), wk = 0.0032362 k( 264) = ( -0.3872834 0.5804586 0.3872834), wk = 0.0032362 k( 265) = ( -0.4006379 0.5832330 0.4006379), wk = 0.0032362 k( 266) = ( -0.4139925 0.5860075 0.4139925), wk = 0.0032362 k( 267) = ( -0.4139925 0.5860075 0.4139925), wk = 0.0032362 k( 268) = ( -0.4218114 0.5781886 0.4218114), wk = 0.0032362 k( 269) = ( -0.4296303 0.5703697 0.4296303), wk = 0.0032362 k( 270) = ( -0.4374491 0.5625509 0.4374491), wk = 0.0032362 k( 271) = ( -0.4452680 0.5547320 0.4452680), wk = 0.0032362 k( 272) = ( -0.4530868 0.5469132 0.4530868), wk = 0.0032362 k( 273) = ( -0.4609057 0.5390943 0.4609057), wk = 0.0032362 k( 274) = ( -0.4687246 0.5312754 0.4687246), wk = 0.0032362 k( 275) = ( -0.4765434 0.5234566 0.4765434), wk = 0.0032362 k( 276) = ( -0.4843623 0.5156377 0.4843623), wk = 0.0032362 k( 277) = ( -0.4921811 0.5078189 0.4921811), wk = 0.0032362 k( 278) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0032362 k( 279) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032362 k( 280) = ( 0.0083333 0.0083333 0.4916667), wk = 0.0032362 k( 281) = ( 0.0166667 0.0166667 0.4833333), wk = 0.0032362 k( 282) = ( 0.0250000 0.0250000 0.4750000), wk = 0.0032362 k( 283) = ( 0.0333333 0.0333333 0.4666667), wk = 0.0032362 k( 284) = ( 0.0416667 0.0416667 0.4583333), wk = 0.0032362 k( 285) = ( 0.0500000 0.0500000 0.4500000), wk = 0.0032362 k( 286) = ( 0.0583333 0.0583333 0.4416667), wk = 0.0032362 k( 287) = ( 0.0666667 0.0666667 0.4333333), wk = 0.0032362 k( 288) = ( 0.0750000 0.0750000 0.4250000), wk = 0.0032362 k( 289) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0032362 k( 290) = ( 0.0916667 0.0916667 0.4083333), wk = 0.0032362 k( 291) = ( 0.1000000 0.1000000 0.4000000), wk = 0.0032362 k( 292) = ( 0.1083333 0.1083333 0.3916667), wk = 0.0032362 k( 293) = ( 0.1166667 0.1166667 0.3833333), wk = 0.0032362 k( 294) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0032362 k( 295) = ( 0.1333333 0.1333333 0.3666667), wk = 0.0032362 k( 296) = ( 0.1416667 0.1416667 0.3583333), wk = 0.0032362 k( 297) = ( 0.1500000 0.1500000 0.3500000), wk = 0.0032362 k( 298) = ( 0.1583333 0.1583333 0.3416667), wk = 0.0032362 k( 299) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0032362 k( 300) = ( 0.1750000 0.1750000 0.3250000), wk = 0.0032362 k( 301) = ( 0.1833333 0.1833333 0.3166667), wk = 0.0032362 k( 302) = ( 0.1916667 0.1916667 0.3083333), wk = 0.0032362 k( 303) = ( 0.2000000 0.2000000 0.3000000), wk = 0.0032362 k( 304) = ( 0.2083333 0.2083333 0.2916667), wk = 0.0032362 k( 305) = ( 0.2166667 0.2166667 0.2833333), wk = 0.0032362 k( 306) = ( 0.2250000 0.2250000 0.2750000), wk = 0.0032362 k( 307) = ( 0.2333333 0.2333333 0.2666667), wk = 0.0032362 k( 308) = ( 0.2416667 0.2416667 0.2583333), wk = 0.0032362 k( 309) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032362 Dense grid: 37723 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 260, 32) NL pseudopotentials 0.26 Mb ( 130, 132) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1047) G-vector shells 0.00 Mb ( 480) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.51 Mb ( 260, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.13 Mb ( 132, 2, 32) The potential is recalculated from file : ./Zr2Si.save/charge-density.dat Starting wfc are 88 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 4.3 secs Computing kpt #: 2 total cpu time spent up to now is 5.1 secs Computing kpt #: 3 total cpu time spent up to now is 5.9 secs Computing kpt #: 4 total cpu time spent up to now is 6.7 secs Computing kpt #: 5 total cpu time spent up to now is 7.5 secs Computing kpt #: 6 total cpu time spent up to now is 8.3 secs Computing kpt #: 7 total cpu time spent up to now is 9.1 secs Computing kpt #: 8 total cpu time spent up to now is 9.9 secs Computing kpt #: 9 total cpu time spent up to now is 10.7 secs Computing kpt #: 10 total cpu time spent up to now is 11.5 secs Computing kpt #: 11 total cpu time spent up to now is 12.3 secs Computing kpt #: 12 total cpu time spent up to now is 13.1 secs Computing kpt #: 13 total cpu time spent up to now is 13.9 secs Computing kpt #: 14 total cpu time spent up to now is 14.7 secs Computing kpt #: 15 total cpu time spent up to now is 15.8 secs Computing kpt #: 16 total cpu time spent up to now is 16.8 secs Computing kpt #: 17 total cpu time spent up to now is 17.9 secs Computing kpt #: 18 total cpu time spent up to now is 18.8 secs Computing kpt #: 19 total cpu time spent up to now is 19.6 secs Computing kpt #: 20 total cpu time spent up to now is 20.5 secs Computing kpt #: 21 total cpu time spent up to now is 21.3 secs Computing kpt #: 22 total cpu time spent up to now is 22.1 secs Computing kpt #: 23 total cpu time spent up to now is 22.8 secs Computing kpt #: 24 total cpu time spent up to now is 23.5 secs Computing kpt #: 25 total cpu time spent up to now is 24.3 secs Computing kpt #: 26 total cpu time spent up to now is 25.0 secs Computing kpt #: 27 total cpu time spent up to now is 25.7 secs Computing kpt #: 28 total cpu time spent up to now is 26.3 secs Computing kpt #: 29 total cpu time spent up to now is 26.9 secs Computing kpt #: 30 total cpu time spent up to now is 27.6 secs Computing kpt #: 31 total cpu time spent up to now is 28.2 secs Computing kpt #: 32 total cpu time spent up to now is 28.8 secs Computing kpt #: 33 total cpu time spent up to now is 29.5 secs Computing kpt #: 34 total cpu time spent up to now is 30.1 secs Computing kpt #: 35 total cpu time spent up to now is 30.8 secs Computing kpt #: 36 total cpu time spent up to now is 31.4 secs Computing kpt #: 37 total cpu time spent up to now is 32.0 secs Computing kpt #: 38 total cpu time spent up to now is 32.7 secs Computing kpt #: 39 total cpu time spent up to now is 33.3 secs Computing kpt #: 40 total cpu time spent up to now is 33.9 secs Computing kpt #: 41 total cpu time spent up to now is 34.5 secs Computing kpt #: 42 total cpu time spent up to now is 35.2 secs Computing kpt #: 43 total cpu time spent up to now is 35.7 secs Computing kpt #: 44 total cpu time spent up to now is 36.3 secs Computing kpt #: 45 total cpu time spent up to now is 36.8 secs Computing kpt #: 46 total cpu time spent up to now is 37.4 secs Computing kpt #: 47 total cpu time spent up to now is 38.0 secs Computing kpt #: 48 total cpu time spent up to now is 38.5 secs Computing kpt #: 49 total cpu time spent up to now is 39.0 secs Computing kpt #: 50 total cpu time spent up to now is 39.6 secs Computing kpt #: 51 total cpu time spent up to now is 40.2 secs Computing kpt #: 52 total cpu time spent up to now is 40.7 secs Computing kpt #: 53 total cpu time spent up to now is 41.3 secs Computing kpt #: 54 total cpu time spent up to now is 41.8 secs Computing kpt #: 55 total cpu time spent up to now is 42.4 secs Computing kpt #: 56 total cpu time spent up to now is 42.9 secs Computing kpt #: 57 total cpu time spent up to now is 43.5 secs Computing kpt #: 58 total cpu time spent up to now is 44.0 secs Computing kpt #: 59 total cpu time spent up to now is 44.6 secs Computing kpt #: 60 total cpu time spent up to now is 45.1 secs Computing kpt #: 61 total cpu time spent up to now is 45.7 secs Computing kpt #: 62 total cpu time spent up to now is 46.3 secs Computing kpt #: 63 total cpu time spent up to now is 46.8 secs Computing kpt #: 64 total cpu time spent up to now is 47.4 secs Computing kpt #: 65 total cpu time spent up to now is 48.0 secs Computing kpt #: 66 total cpu time spent up to now is 48.6 secs Computing kpt #: 67 total cpu time spent up to now is 49.2 secs Computing kpt #: 68 total cpu time spent up to now is 49.8 secs Computing kpt #: 69 total cpu time spent up to now is 50.4 secs Computing kpt #: 70 total cpu time spent up to now is 51.0 secs Computing kpt #: 71 total cpu time spent up to now is 51.5 secs Computing kpt #: 72 total cpu time spent up to now is 52.1 secs Computing kpt #: 73 total cpu time spent up to now is 52.8 secs Computing kpt #: 74 total cpu time spent up to now is 53.4 secs Computing kpt #: 75 total cpu time spent up to now is 53.9 secs Computing kpt #: 76 total cpu time spent up to now is 54.5 secs Computing kpt #: 77 total cpu time spent up to now is 55.1 secs Computing kpt #: 78 total cpu time spent up to now is 55.7 secs Computing kpt #: 79 total cpu time spent up to now is 56.2 secs Computing kpt #: 80 total cpu time spent up to now is 56.8 secs Computing kpt #: 81 total cpu time spent up to now is 57.4 secs Computing kpt #: 82 total cpu time spent up to now is 57.9 secs Computing kpt #: 83 total cpu time spent up to now is 58.5 secs Computing kpt #: 84 total cpu time spent up to now is 59.0 secs Computing kpt #: 85 total cpu time spent up to now is 59.6 secs Computing kpt #: 86 total cpu time spent up to now is 60.2 secs Computing kpt #: 87 total cpu time spent up to now is 60.7 secs Computing kpt #: 88 total cpu time spent up to now is 61.3 secs Computing kpt #: 89 total cpu time spent up to now is 61.8 secs Computing kpt #: 90 total cpu time spent up to now is 62.4 secs Computing kpt #: 91 total cpu time spent up to now is 63.0 secs Computing kpt #: 92 total cpu time spent up to now is 63.5 secs Computing kpt #: 93 total cpu time spent up to now is 64.1 secs Computing kpt #: 94 total cpu time spent up to now is 64.6 secs Computing kpt #: 95 total cpu time spent up to now is 65.2 secs Computing kpt #: 96 total cpu time spent up to now is 65.9 secs Computing kpt #: 97 total cpu time spent up to now is 66.6 secs Computing kpt #: 98 total cpu time spent up to now is 67.2 secs Computing kpt #: 99 total cpu time spent up to now is 67.9 secs Computing kpt #: 100 total cpu time spent up to now is 68.7 secs Computing kpt #: 101 total cpu time spent up to now is 69.5 secs Computing kpt #: 102 total cpu time spent up to now is 70.1 secs Computing kpt #: 103 total cpu time spent up to now is 70.7 secs Computing kpt #: 104 total cpu time spent up to now is 71.2 secs Computing kpt #: 105 total cpu time spent up to now is 71.8 secs Computing kpt #: 106 total cpu time spent up to now is 72.4 secs Computing kpt #: 107 total cpu time spent up to now is 73.0 secs Computing kpt #: 108 total cpu time spent up to now is 73.6 secs Computing kpt #: 109 total cpu time spent up to now is 74.1 secs Computing kpt #: 110 total cpu time spent up to now is 74.7 secs Computing kpt #: 111 total cpu time spent up to now is 75.4 secs Computing kpt #: 112 total cpu time spent up to now is 76.0 secs Computing kpt #: 113 total cpu time spent up to now is 76.8 secs Computing kpt #: 114 total cpu time spent up to now is 77.5 secs Computing kpt #: 115 total cpu time spent up to now is 78.3 secs Computing kpt #: 116 total cpu time spent up to now is 79.1 secs Computing kpt #: 117 total cpu time spent up to now is 79.8 secs Computing kpt #: 118 total cpu time spent up to now is 80.6 secs Computing kpt #: 119 total cpu time spent up to now is 81.3 secs Computing kpt #: 120 total cpu time spent up to now is 81.9 secs Computing kpt #: 121 total cpu time spent up to now is 82.6 secs Computing kpt #: 122 total cpu time spent up to now is 83.5 secs Computing kpt #: 123 total cpu time spent up to now is 84.2 secs Computing kpt #: 124 total cpu time spent up to now is 85.0 secs Computing kpt #: 125 total cpu time spent up to now is 85.7 secs Computing kpt #: 126 total cpu time spent up to now is 86.4 secs Computing kpt #: 127 total cpu time spent up to now is 87.1 secs Computing kpt #: 128 total cpu time spent up to now is 87.9 secs Computing kpt #: 129 total cpu time spent up to now is 88.5 secs Computing kpt #: 130 total cpu time spent up to now is 89.3 secs Computing kpt #: 131 total cpu time spent up to now is 90.1 secs Computing kpt #: 132 total cpu time spent up to now is 91.0 secs Computing kpt #: 133 total cpu time spent up to now is 92.1 secs Computing kpt #: 134 total cpu time spent up to now is 93.2 secs Computing kpt #: 135 total cpu time spent up to now is 94.2 secs Computing kpt #: 136 total cpu time spent up to now is 94.9 secs Computing kpt #: 137 total cpu time spent up to now is 95.8 secs Computing kpt #: 138 total cpu time spent up to now is 96.4 secs Computing kpt #: 139 total cpu time spent up to now is 97.2 secs Computing kpt #: 140 total cpu time spent up to now is 98.0 secs Computing kpt #: 141 total cpu time spent up to now is 98.9 secs Computing kpt #: 142 total cpu time spent up to now is 99.7 secs Computing kpt #: 143 total cpu time spent up to now is 100.5 secs Computing kpt #: 144 total cpu time spent up to now is 101.2 secs Computing kpt #: 145 total cpu time spent up to now is 102.0 secs Computing kpt #: 146 total cpu time spent up to now is 102.7 secs Computing kpt #: 147 total cpu time spent up to now is 103.6 secs Computing kpt #: 148 total cpu time spent up to now is 104.7 secs Computing kpt #: 149 total cpu time spent up to now is 105.6 secs Computing kpt #: 150 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 106.7 secs Computing kpt #: 151 total cpu time spent up to now is 107.4 secs Computing kpt #: 152 total cpu time spent up to now is 108.1 secs Computing kpt #: 153 total cpu time spent up to now is 108.7 secs Computing kpt #: 154 total cpu time spent up to now is 109.3 secs Computing kpt #: 155 total cpu time spent up to now is 110.0 secs Computing kpt #: 156 total cpu time spent up to now is 110.7 secs Computing kpt #: 157 total cpu time spent up to now is 111.4 secs Computing kpt #: 158 total cpu time spent up to now is 112.3 secs Computing kpt #: 159 total cpu time spent up to now is 113.0 secs Computing kpt #: 160 total cpu time spent up to now is 113.7 secs Computing kpt #: 161 total cpu time spent up to now is 114.2 secs Computing kpt #: 162 total cpu time spent up to now is 114.7 secs Computing kpt #: 163 total cpu time spent up to now is 115.2 secs Computing kpt #: 164 total cpu time spent up to now is 115.8 secs Computing kpt #: 165 total cpu time spent up to now is 116.4 secs Computing kpt #: 166 total cpu time spent up to now is 117.1 secs Computing kpt #: 167 total cpu time spent up to now is 118.0 secs Computing kpt #: 168 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 119.5 secs Computing kpt #: 169 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 120.6 secs Computing kpt #: 170 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 121.7 secs Computing kpt #: 171 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 122.9 secs Computing kpt #: 172 total cpu time spent up to now is 124.0 secs Computing kpt #: 173 total cpu time spent up to now is 124.9 secs Computing kpt #: 174 total cpu time spent up to now is 125.8 secs Computing kpt #: 175 total cpu time spent up to now is 126.7 secs Computing kpt #: 176 total cpu time spent up to now is 127.8 secs Computing kpt #: 177 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 129.0 secs Computing kpt #: 178 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 130.2 secs Computing kpt #: 179 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 131.3 secs Computing kpt #: 180 total cpu time spent up to now is 132.2 secs Computing kpt #: 181 total cpu time spent up to now is 133.0 secs Computing kpt #: 182 total cpu time spent up to now is 133.9 secs Computing kpt #: 183 total cpu time spent up to now is 134.7 secs Computing kpt #: 184 total cpu time spent up to now is 135.5 secs Computing kpt #: 185 total cpu time spent up to now is 136.1 secs Computing kpt #: 186 total cpu time spent up to now is 136.7 secs Computing kpt #: 187 total cpu time spent up to now is 137.2 secs Computing kpt #: 188 total cpu time spent up to now is 137.8 secs Computing kpt #: 189 total cpu time spent up to now is 138.4 secs Computing kpt #: 190 total cpu time spent up to now is 139.0 secs Computing kpt #: 191 total cpu time spent up to now is 139.5 secs Computing kpt #: 192 total cpu time spent up to now is 140.1 secs Computing kpt #: 193 total cpu time spent up to now is 140.7 secs Computing kpt #: 194 total cpu time spent up to now is 141.3 secs Computing kpt #: 195 total cpu time spent up to now is 141.9 secs Computing kpt #: 196 total cpu time spent up to now is 142.5 secs Computing kpt #: 197 total cpu time spent up to now is 143.1 secs Computing kpt #: 198 total cpu time spent up to now is 143.7 secs Computing kpt #: 199 total cpu time spent up to now is 144.2 secs Computing kpt #: 200 total cpu time spent up to now is 144.8 secs Computing kpt #: 201 total cpu time spent up to now is 145.4 secs Computing kpt #: 202 total cpu time spent up to now is 146.0 secs Computing kpt #: 203 total cpu time spent up to now is 146.6 secs Computing kpt #: 204 total cpu time spent up to now is 147.1 secs Computing kpt #: 205 total cpu time spent up to now is 147.7 secs Computing kpt #: 206 total cpu time spent up to now is 148.2 secs Computing kpt #: 207 total cpu time spent up to now is 148.8 secs Computing kpt #: 208 total cpu time spent up to now is 149.3 secs Computing kpt #: 209 total cpu time spent up to now is 149.8 secs Computing kpt #: 210 total cpu time spent up to now is 150.3 secs Computing kpt #: 211 total cpu time spent up to now is 150.8 secs Computing kpt #: 212 total cpu time spent up to now is 151.3 secs Computing kpt #: 213 total cpu time spent up to now is 151.9 secs Computing kpt #: 214 total cpu time spent up to now is 152.4 secs Computing kpt #: 215 total cpu time spent up to now is 152.9 secs Computing kpt #: 216 total cpu time spent up to now is 153.5 secs Computing kpt #: 217 total cpu time spent up to now is 154.0 secs Computing kpt #: 218 total cpu time spent up to now is 154.5 secs Computing kpt #: 219 total cpu time spent up to now is 155.0 secs Computing kpt #: 220 total cpu time spent up to now is 155.5 secs Computing kpt #: 221 total cpu time spent up to now is 156.0 secs Computing kpt #: 222 total cpu time spent up to now is 156.6 secs Computing kpt #: 223 total cpu time spent up to now is 157.1 secs Computing kpt #: 224 total cpu time spent up to now is 157.6 secs Computing kpt #: 225 total cpu time spent up to now is 158.1 secs Computing kpt #: 226 total cpu time spent up to now is 158.6 secs Computing kpt #: 227 total cpu time spent up to now is 159.2 secs Computing kpt #: 228 total cpu time spent up to now is 159.7 secs Computing kpt #: 229 total cpu time spent up to now is 160.2 secs Computing kpt #: 230 total cpu time spent up to now is 160.8 secs Computing kpt #: 231 total cpu time spent up to now is 161.3 secs Computing kpt #: 232 total cpu time spent up to now is 161.9 secs Computing kpt #: 233 total cpu time spent up to now is 162.4 secs Computing kpt #: 234 total cpu time spent up to now is 162.9 secs Computing kpt #: 235 total cpu time spent up to now is 163.5 secs Computing kpt #: 236 total cpu time spent up to now is 164.0 secs Computing kpt #: 237 total cpu time spent up to now is 164.6 secs Computing kpt #: 238 total cpu time spent up to now is 165.1 secs Computing kpt #: 239 total cpu time spent up to now is 165.7 secs Computing kpt #: 240 total cpu time spent up to now is 166.3 secs Computing kpt #: 241 total cpu time spent up to now is 166.9 secs Computing kpt #: 242 total cpu time spent up to now is 167.6 secs Computing kpt #: 243 total cpu time spent up to now is 168.2 secs Computing kpt #: 244 total cpu time spent up to now is 168.9 secs Computing kpt #: 245 total cpu time spent up to now is 169.6 secs Computing kpt #: 246 total cpu time spent up to now is 170.2 secs Computing kpt #: 247 total cpu time spent up to now is 170.7 secs Computing kpt #: 248 total cpu time spent up to now is 171.2 secs Computing kpt #: 249 total cpu time spent up to now is 171.8 secs Computing kpt #: 250 total cpu time spent up to now is 172.3 secs Computing kpt #: 251 total cpu time spent up to now is 172.9 secs Computing kpt #: 252 total cpu time spent up to now is 173.4 secs Computing kpt #: 253 total cpu time spent up to now is 174.0 secs Computing kpt #: 254 total cpu time spent up to now is 174.6 secs Computing kpt #: 255 total cpu time spent up to now is 175.3 secs Computing kpt #: 256 total cpu time spent up to now is 176.0 secs Computing kpt #: 257 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 177.1 secs Computing kpt #: 258 total cpu time spent up to now is 178.1 secs Computing kpt #: 259 total cpu time spent up to now is 179.1 secs Computing kpt #: 260 total cpu time spent up to now is 180.0 secs Computing kpt #: 261 total cpu time spent up to now is 180.7 secs Computing kpt #: 262 total cpu time spent up to now is 181.7 secs Computing kpt #: 263 total cpu time spent up to now is 182.4 secs Computing kpt #: 264 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 183.5 secs Computing kpt #: 265 total cpu time spent up to now is 184.6 secs Computing kpt #: 266 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 185.8 secs Computing kpt #: 267 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 186.9 secs Computing kpt #: 268 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 188.1 secs Computing kpt #: 269 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 189.2 secs Computing kpt #: 270 total cpu time spent up to now is 189.8 secs Computing kpt #: 271 total cpu time spent up to now is 190.4 secs Computing kpt #: 272 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 191.5 secs Computing kpt #: 273 total cpu time spent up to now is 192.3 secs Computing kpt #: 274 total cpu time spent up to now is 192.9 secs Computing kpt #: 275 total cpu time spent up to now is 193.5 secs Computing kpt #: 276 total cpu time spent up to now is 194.1 secs Computing kpt #: 277 total cpu time spent up to now is 194.7 secs Computing kpt #: 278 total cpu time spent up to now is 195.2 secs Computing kpt #: 279 total cpu time spent up to now is 195.8 secs Computing kpt #: 280 total cpu time spent up to now is 196.5 secs Computing kpt #: 281 total cpu time spent up to now is 197.1 secs Computing kpt #: 282 total cpu time spent up to now is 197.7 secs Computing kpt #: 283 total cpu time spent up to now is 198.3 secs Computing kpt #: 284 total cpu time spent up to now is 199.0 secs Computing kpt #: 285 total cpu time spent up to now is 199.6 secs Computing kpt #: 286 total cpu time spent up to now is 200.3 secs Computing kpt #: 287 total cpu time spent up to now is 200.9 secs Computing kpt #: 288 total cpu time spent up to now is 201.6 secs Computing kpt #: 289 total cpu time spent up to now is 202.2 secs Computing kpt #: 290 total cpu time spent up to now is 202.8 secs Computing kpt #: 291 total cpu time spent up to now is 203.5 secs Computing kpt #: 292 total cpu time spent up to now is 204.1 secs Computing kpt #: 293 total cpu time spent up to now is 204.7 secs Computing kpt #: 294 total cpu time spent up to now is 205.4 secs Computing kpt #: 295 total cpu time spent up to now is 206.0 secs Computing kpt #: 296 total cpu time spent up to now is 206.6 secs Computing kpt #: 297 total cpu time spent up to now is 207.3 secs Computing kpt #: 298 total cpu time spent up to now is 207.9 secs Computing kpt #: 299 total cpu time spent up to now is 208.4 secs Computing kpt #: 300 total cpu time spent up to now is 209.0 secs Computing kpt #: 301 total cpu time spent up to now is 209.5 secs Computing kpt #: 302 total cpu time spent up to now is 210.1 secs Computing kpt #: 303 total cpu time spent up to now is 210.8 secs Computing kpt #: 304 total cpu time spent up to now is 211.8 secs Computing kpt #: 305 total cpu time spent up to now is 212.5 secs Computing kpt #: 306 total cpu time spent up to now is 213.1 secs Computing kpt #: 307 total cpu time spent up to now is 213.6 secs Computing kpt #: 308 total cpu time spent up to now is 214.1 secs Computing kpt #: 309 total cpu time spent up to now is 214.6 secs ethr = 4.17E-08, avg # of iterations = 51.7 total cpu time spent up to now is 214.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4715 PWs) bands (ev): -1.1556 -1.1556 2.7602 2.7602 5.0713 5.0713 5.9403 5.9403 5.9632 5.9632 6.0628 6.0628 7.4078 7.4078 7.4132 7.4132 7.6428 7.6428 7.7120 7.7120 7.7960 7.7960 8.2367 8.2367 10.2475 10.2475 10.4809 10.4809 10.5882 10.5882 10.9299 10.9299 k = 0.0000 0.0000 0.0169 ( 4707 PWs) bands (ev): -1.1545 -1.1545 2.7609 2.7609 5.0687 5.0687 5.9057 5.9057 5.9564 5.9564 6.1066 6.1066 7.4072 7.4072 7.4129 7.4129 7.6417 7.6417 7.7103 7.7103 7.7965 7.7965 8.2366 8.2366 10.2484 10.2484 10.4769 10.4769 10.5840 10.5840 10.9259 10.9259 k = 0.0000 0.0000 0.0339 ( 4723 PWs) bands (ev): -1.1512 -1.1512 2.7632 2.7632 5.0612 5.0612 5.8321 5.8321 5.9632 5.9632 6.1801 6.1801 7.4041 7.4041 7.4131 7.4131 7.6380 7.6380 7.7057 7.7057 7.7981 7.7981 8.2364 8.2364 10.2510 10.2510 10.4640 10.4640 10.5732 10.5732 10.9136 10.9136 k = 0.0000 0.0000 0.0508 ( 4719 PWs) bands (ev): -1.1457 -1.1457 2.7670 2.7670 5.0490 5.0490 5.7522 5.7522 5.9762 5.9762 6.2572 6.2572 7.3978 7.3978 7.4148 7.4148 7.6307 7.6307 7.6998 7.6998 7.8011 7.8011 8.2353 8.2353 10.2554 10.2554 10.4415 10.4415 10.5598 10.5598 10.8924 10.8924 k = 0.0000 0.0000 0.0678 ( 4724 PWs) bands (ev): -1.1380 -1.1380 2.7723 2.7723 5.0326 5.0326 5.6708 5.6708 5.9939 5.9939 6.3341 6.3341 7.3885 7.3885 7.4176 7.4176 7.6191 7.6191 7.6945 7.6945 7.8055 7.8055 8.2328 8.2328 10.2614 10.2614 10.4101 10.4101 10.5469 10.5469 10.8626 10.8626 k = 0.0000 0.0000 0.0847 ( 4728 PWs) bands (ev): -1.1283 -1.1283 2.7791 2.7791 5.0127 5.0127 5.5888 5.5888 6.0157 6.0157 6.4093 6.4093 7.3765 7.3765 7.4213 7.4213 7.6034 7.6034 7.6909 7.6909 7.8114 7.8114 8.2281 8.2281 10.2690 10.2690 10.3724 10.3724 10.5350 10.5350 10.8258 10.8258 k = 0.0000 0.0000 0.1017 ( 4718 PWs) bands (ev): -1.1165 -1.1165 2.7873 2.7873 4.9899 4.9899 5.5066 5.5066 6.0407 6.0407 6.4816 6.4816 7.3619 7.3619 7.4260 7.4260 7.5856 7.5856 7.6890 7.6890 7.8187 7.8187 8.2204 8.2204 10.2778 10.2778 10.3320 10.3320 10.5237 10.5237 10.7841 10.7841 k = 0.0000 0.0000 0.1186 ( 4716 PWs) bands (ev): -1.1026 -1.1026 2.7969 2.7969 4.9648 4.9648 5.4244 5.4244 6.0683 6.0683 6.5498 6.5498 7.3447 7.3447 7.4316 7.4316 7.5681 7.5681 7.6883 7.6883 7.8274 7.8274 8.2093 8.2093 10.2853 10.2853 10.2939 10.2939 10.5124 10.5124 10.7391 10.7391 k = 0.0000 0.0000 0.1356 ( 4720 PWs) bands (ev): -1.0869 -1.0869 2.8078 2.8078 4.9378 4.9378 5.3424 5.3424 6.0980 6.0980 6.6124 6.6124 7.3252 7.3252 7.4380 7.4380 7.5536 7.5536 7.6880 7.6880 7.8373 7.8373 8.1943 8.1943 10.2519 10.2519 10.2993 10.2993 10.5011 10.5011 10.6923 10.6923 k = 0.0000 0.0000 0.1525 ( 4712 PWs) bands (ev): -1.0693 -1.0693 2.8200 2.8200 4.9096 4.9096 5.2606 5.2606 6.1290 6.1290 6.6678 6.6678 7.3033 7.3033 7.4454 7.4454 7.5447 7.5447 7.6879 7.6879 7.8484 7.8484 8.1755 8.1755 10.2167 10.2167 10.3098 10.3098 10.4901 10.4901 10.6446 10.6446 k = 0.0000 0.0000 0.1695 ( 4712 PWs) bands (ev): -1.0499 -1.0499 2.8334 2.8334 4.8806 4.8806 5.1790 5.1790 6.1610 6.1610 6.7145 6.7145 7.2792 7.2792 7.4537 7.4537 7.5438 7.5438 7.6875 7.6875 7.8605 7.8605 8.1527 8.1527 10.1857 10.1857 10.3192 10.3192 10.4801 10.4801 10.5970 10.5970 k = 0.0000 0.0000 0.1864 ( 4720 PWs) bands (ev): -1.0289 -1.0289 2.8480 2.8480 4.8511 4.8511 5.0979 5.0979 6.1935 6.1935 6.7510 6.7510 7.2531 7.2531 7.4630 7.4630 7.5526 7.5526 7.6866 7.6866 7.8736 7.8736 8.1262 8.1262 10.1599 10.1599 10.3258 10.3258 10.4724 10.4724 10.5502 10.5502 k = 0.0000 0.0000 0.2034 ( 4724 PWs) bands (ev): -1.0064 -1.0064 2.8635 2.8635 4.8215 4.8215 5.0173 5.0173 6.2261 6.2261 6.7770 6.7770 7.2252 7.2252 7.4735 7.4735 7.5717 7.5717 7.6850 7.6850 7.8874 7.8874 8.0966 8.0966 10.1398 10.1398 10.3276 10.3276 10.4672 10.4672 10.5063 10.5063 k = 0.0000 0.0000 0.2203 ( 4732 PWs) bands (ev): -0.9825 -0.9825 2.8800 2.8800 4.7920 4.7920 4.9373 4.9373 6.2586 6.2586 6.7927 6.7927 7.1956 7.1956 7.4850 7.4850 7.6009 7.6009 7.6825 7.6825 7.9018 7.9018 8.0644 8.0644 10.1256 10.1256 10.3231 10.3231 10.4501 10.4501 10.4807 10.4807 k = 0.0000 0.0000 0.2373 ( 4732 PWs) bands (ev): -0.9574 -0.9574 2.8974 2.8974 4.7628 4.7628 4.8581 4.8581 6.2906 6.2906 6.7999 6.7999 7.1645 7.1645 7.4974 7.4974 7.6380 7.6380 7.6792 7.6792 7.9164 7.9164 8.0311 8.0311 10.1176 10.1176 10.3123 10.3123 10.4117 10.4117 10.4807 10.4807 k = 0.0000 0.0000 0.2542 ( 4730 PWs) bands (ev): -0.9312 -0.9312 2.9154 2.9154 4.7341 4.7341 4.7799 4.7799 6.3219 6.3219 6.8005 6.8005 7.1322 7.1322 7.5106 7.5106 7.6729 7.6729 7.6816 7.6816 7.9306 7.9306 7.9994 7.9994 10.1157 10.1157 10.2962 10.2962 10.3725 10.3725 10.4760 10.4760 k = 0.0000 0.0000 0.2711 ( 4732 PWs) bands (ev): -0.9041 -0.9041 2.9340 2.9340 4.7015 4.7015 4.7075 4.7075 6.3524 6.3524 6.7966 6.7966 7.0990 7.0990 7.5244 7.5244 7.6687 7.6687 7.7202 7.7202 7.9414 7.9414 7.9767 7.9767 10.1193 10.1193 10.2760 10.2760 10.3361 10.3361 10.4504 10.4504 k = 0.0000 0.0000 0.2881 ( 4746 PWs) bands (ev): -0.8764 -0.8764 2.9531 2.9531 4.6267 4.6267 4.6795 4.6795 6.3818 6.3818 6.7903 6.7903 7.0650 7.0650 7.5387 7.5387 7.6623 7.6623 7.7469 7.7469 7.9454 7.9454 7.9762 7.9762 10.1275 10.1275 10.2531 10.2531 10.3039 10.3039 10.4103 10.4103 k = 0.0000 0.0000 0.3050 ( 4756 PWs) bands (ev): -0.8482 -0.8482 2.9725 2.9725 4.5526 4.5526 4.6535 4.6535 6.4100 6.4100 6.7830 6.7830 7.0306 7.0306 7.5534 7.5534 7.6549 7.6549 7.7471 7.7471 7.9626 7.9626 7.9899 7.9899 10.1378 10.1378 10.2294 10.2294 10.2766 10.2766 10.3655 10.3655 k = 0.0000 0.0000 0.3220 ( 4764 PWs) bands (ev): -0.8197 -0.8197 2.9920 2.9920 4.4803 4.4803 4.6286 4.6286 6.4369 6.4369 6.7761 6.7761 6.9960 6.9960 7.5680 7.5680 7.6467 7.6467 7.7228 7.7228 7.9943 7.9943 8.0136 8.0136 10.1433 10.1433 10.2094 10.2094 10.2562 10.2562 10.3206 10.3206 k = 0.0000 0.0000 0.3389 ( 4760 PWs) bands (ev): -0.7912 -0.7912 3.0115 3.0115 4.4103 4.4103 4.6049 4.6049 6.4624 6.4624 6.7705 6.7705 6.9616 6.9616 7.5815 7.5815 7.6383 7.6383 7.6858 7.6858 8.0151 8.0151 8.0606 8.0606 10.1346 10.1346 10.1934 10.1934 10.2476 10.2476 10.2810 10.2810 k = 0.0000 0.0000 0.3559 ( 4756 PWs) bands (ev): -0.7630 -0.7630 3.0308 3.0308 4.3429 4.3429 4.5825 4.5825 6.4865 6.4865 6.7668 6.7668 6.9277 6.9277 7.5894 7.5894 7.6307 7.6307 7.6467 7.6467 8.0314 8.0314 8.1165 8.1165 10.1144 10.1144 10.1716 10.1716 10.2273 10.2273 10.2781 10.2781 k = 0.0000 0.0000 0.3728 ( 4746 PWs) bands (ev): -0.7353 -0.7353 3.0497 3.0497 4.2784 4.2784 4.5616 4.5616 6.5090 6.5090 6.7656 6.7656 6.8946 6.8946 7.5721 7.5721 7.6195 7.6195 7.6328 7.6328 8.0468 8.0468 8.1738 8.1738 10.0904 10.0904 10.1419 10.1419 10.1959 10.1959 10.3060 10.3060 k = 0.0000 0.0000 0.3898 ( 4738 PWs) bands (ev): -0.7083 -0.7083 3.0681 3.0681 4.2171 4.2171 4.5420 4.5420 6.5299 6.5299 6.7673 6.7673 6.8626 6.8626 7.5292 7.5292 7.6077 7.6077 7.6432 7.6432 8.0615 8.0615 8.2304 8.2304 10.0658 10.0658 10.1067 10.1067 10.1698 10.1698 10.3425 10.3425 k = 0.0000 0.0000 0.4067 ( 4742 PWs) bands (ev): -0.6824 -0.6824 3.0857 3.0857 4.1595 4.1595 4.5240 4.5240 6.5491 6.5491 6.7720 6.7720 6.8321 6.8321 7.4801 7.4801 7.5976 7.5976 7.6570 7.6570 8.0754 8.0754 8.2847 8.2847 10.0407 10.0407 10.0708 10.0708 10.1483 10.1483 10.3833 10.3833 k = 0.0000 0.0000 0.4237 ( 4738 PWs) bands (ev): -0.6579 -0.6579 3.1023 3.1023 4.1060 4.1060 4.5075 4.5075 6.5666 6.5666 6.7798 6.7798 6.8034 6.8034 7.4296 7.4296 7.5879 7.5879 7.6712 7.6712 8.0885 8.0885 8.3360 8.3360 10.0132 10.0132 10.0396 10.0396 10.1298 10.1298 10.4262 10.4262 k = 0.0000 0.0000 0.4406 ( 4742 PWs) bands (ev): -0.6349 -0.6349 3.1178 3.1178 4.0569 4.0569 4.4927 4.4927 6.5824 6.5824 6.7765 6.7765 6.7911 6.7911 7.3790 7.3790 7.5788 7.5788 7.6852 7.6852 8.1005 8.1005 8.3835 8.3835 9.9820 9.9820 10.0158 10.0158 10.1136 10.1136 10.4699 10.4699 k = 0.0000 0.0000 0.4576 ( 4734 PWs) bands (ev): -0.6139 -0.6139 3.1320 3.1320 4.0125 4.0125 4.4795 4.4795 6.5965 6.5965 6.7522 6.7522 6.8054 6.8054 7.3290 7.3290 7.5702 7.5702 7.6984 7.6984 8.1115 8.1115 8.4267 8.4267 9.9505 9.9505 9.9972 9.9972 10.0993 10.0993 10.5130 10.5130 k = 0.0000 0.0000 0.4745 ( 4732 PWs) bands (ev): -0.5951 -0.5951 3.1447 3.1447 3.9733 3.9733 4.4680 4.4680 6.6087 6.6087 6.7305 6.7305 6.8229 6.8229 7.2799 7.2799 7.5625 7.5625 7.7104 7.7104 8.1212 8.1212 8.4650 8.4650 9.9212 9.9212 9.9819 9.9819 10.0871 10.0871 10.5542 10.5542 k = 0.0000 0.0000 0.4915 ( 4736 PWs) bands (ev): -0.5787 -0.5787 3.1558 3.1558 3.9394 3.9394 4.4582 4.4582 6.6191 6.6191 6.7116 6.7116 6.8434 6.8434 7.2324 7.2324 7.5557 7.5557 7.7211 7.7211 8.1297 8.1297 8.4980 8.4980 9.8953 9.8953 9.9692 9.9692 10.0766 10.0766 10.5921 10.5921 k = 0.0000 0.0000 0.5084 ( 4732 PWs) bands (ev): -0.5649 -0.5649 3.1650 3.1650 3.9114 3.9114 4.4501 4.4501 6.6277 6.6277 6.6959 6.6959 6.8665 6.8665 7.1869 7.1869 7.5499 7.5499 7.7302 7.7302 8.1368 8.1368 8.5255 8.5255 9.8734 9.8734 9.9590 9.9590 10.0681 10.0681 10.6254 10.6254 k = 0.0000 0.0000 0.5254 ( 4730 PWs) bands (ev): -0.5539 -0.5539 3.1724 3.1724 3.8893 3.8893 4.4438 4.4438 6.6344 6.6344 6.6834 6.6834 6.8916 6.8916 7.1442 7.1442 7.5454 7.5454 7.7375 7.7375 8.1424 8.1424 8.5472 8.5472 9.8560 9.8560 9.9510 9.9510 10.0615 10.0615 10.6529 10.6529 k = 0.0000 0.0000 0.5423 ( 4734 PWs) bands (ev): -0.5460 -0.5460 3.1777 3.1777 3.8733 3.8733 4.4393 4.4393 6.6392 6.6392 6.6744 6.6744 6.9175 6.9175 7.1058 7.1058 7.5420 7.5420 7.7428 7.7428 8.1464 8.1464 8.5628 8.5628 9.8433 9.8433 9.9454 9.9454 10.0568 10.0568 10.6734 10.6734 k = 0.0000 0.0000 0.5592 ( 4732 PWs) bands (ev): -0.5412 -0.5412 3.1809 3.1809 3.8637 3.8637 4.4366 4.4366 6.6421 6.6421 6.6689 6.6689 6.9403 6.9403 7.0754 7.0754 7.5400 7.5400 7.7460 7.7460 8.1488 8.1488 8.5722 8.5722 9.8356 9.8356 9.9420 9.9420 10.0540 10.0540 10.6862 10.6862 k = 0.0000 0.0000 0.5762 ( 4728 PWs) bands (ev): -0.5396 -0.5396 3.1820 3.1820 3.8605 3.8605 4.4357 4.4357 6.6431 6.6431 6.6670 6.6670 6.9507 6.9507 7.0625 7.0625 7.5393 7.5393 7.7471 7.7471 8.1497 8.1497 8.5754 8.5754 9.8331 9.8331 9.9409 9.9409 10.0530 10.0530 10.6905 10.6905 k = 0.0000 0.0000 0.5762 ( 4728 PWs) bands (ev): -0.5396 -0.5396 3.1820 3.1820 3.8605 3.8605 4.4357 4.4357 6.6431 6.6431 6.6670 6.6670 6.9507 6.9507 7.0625 7.0625 7.5393 7.5393 7.7471 7.7471 8.1497 8.1497 8.5754 8.5754 9.8331 9.8331 9.9409 9.9409 10.0530 10.0530 10.6905 10.6905 k =-0.0147 0.0084 0.5762 ( 4736 PWs) bands (ev): -0.5387 -0.5387 3.1829 3.1829 3.8613 3.8613 4.4343 4.4343 6.6238 6.6238 6.6673 6.6673 6.9690 6.9690 7.0643 7.0643 7.5387 7.5387 7.7460 7.7460 8.1495 8.1495 8.5764 8.5764 9.8335 9.8335 9.9383 9.9383 10.0522 10.0522 10.6869 10.6869 k =-0.0294 0.0168 0.5762 ( 4736 PWs) bands (ev): -0.5361 -0.5361 3.1857 3.1857 3.8637 3.8637 4.4302 4.4302 6.5753 6.5753 6.6680 6.6680 7.0144 7.0144 7.0696 7.0696 7.5371 7.5371 7.7425 7.7425 8.1492 8.1492 8.5793 8.5793 9.8347 9.8347 9.9305 9.9305 10.0500 10.0500 10.6764 10.6764 k =-0.0441 0.0253 0.5762 ( 4732 PWs) bands (ev): -0.5317 -0.5317 3.1903 3.1903 3.8678 3.8678 4.4233 4.4233 6.5115 6.5115 6.6693 6.6693 7.0723 7.0723 7.0794 7.0794 7.5345 7.5345 7.7366 7.7366 8.1489 8.1489 8.5838 8.5838 9.8365 9.8365 9.9176 9.9176 10.0465 10.0465 10.6594 10.6594 k =-0.0588 0.0337 0.5762 ( 4720 PWs) bands (ev): -0.5256 -0.5256 3.1967 3.1967 3.8733 3.8733 4.4140 4.4140 6.4398 6.4398 6.6710 6.6710 7.0902 7.0902 7.1385 7.1385 7.5315 7.5315 7.7281 7.7281 8.1487 8.1487 8.5894 8.5894 9.8385 9.8385 9.9003 9.9003 10.0418 10.0418 10.6369 10.6369 k =-0.0735 0.0421 0.5762 ( 4720 PWs) bands (ev): -0.5178 -0.5178 3.2049 3.2049 3.8803 3.8803 4.4024 4.4024 6.3637 6.3637 6.6733 6.6733 7.1052 7.1052 7.2061 7.2061 7.5284 7.5284 7.7168 7.7168 8.1491 8.1491 8.5956 8.5956 9.8389 9.8389 9.8805 9.8805 10.0364 10.0364 10.6096 10.6096 k =-0.0882 0.0505 0.5762 ( 4718 PWs) bands (ev): -0.5084 -0.5084 3.2148 3.2148 3.8884 3.8884 4.3889 4.3889 6.2848 6.2848 6.6760 6.6760 7.1229 7.1229 7.2751 7.2751 7.5259 7.5259 7.7025 7.7025 8.1502 8.1502 8.6015 8.6015 9.8298 9.8298 9.8662 9.8662 10.0303 10.0303 10.5785 10.5785 k =-0.1029 0.0590 0.5762 ( 4716 PWs) bands (ev): -0.4974 -0.4974 3.2264 3.2264 3.8976 3.8976 4.3738 4.3738 6.2040 6.2040 6.6791 6.6791 7.1426 7.1426 7.3448 7.3448 7.5246 7.5246 7.6851 7.6851 8.1523 8.1523 8.6065 8.6065 9.8043 9.8043 9.8647 9.8647 10.0238 10.0238 10.5446 10.5446 k =-0.1176 0.0674 0.5762 ( 4720 PWs) bands (ev): -0.4848 -0.4848 3.2397 3.2397 3.9074 3.9074 4.3576 4.3576 6.1220 6.1220 6.6827 6.6827 7.1639 7.1639 7.4146 7.4146 7.5253 7.5253 7.6645 7.6645 8.1558 8.1558 8.6097 8.6097 9.7701 9.7701 9.8689 9.8689 10.0171 10.0171 10.5086 10.5086 k =-0.1324 0.0758 0.5762 ( 4722 PWs) bands (ev): -0.4708 -0.4708 3.2546 3.2546 3.9175 3.9175 4.3410 4.3410 6.0390 6.0390 6.6867 6.6867 7.1860 7.1860 7.4839 7.4839 7.5294 7.5294 7.6408 7.6408 8.1607 8.1607 8.6106 8.6106 9.7313 9.7313 9.8749 9.8749 10.0104 10.0104 10.4714 10.4714 k =-0.1471 0.0842 0.5762 ( 4718 PWs) bands (ev): -0.4554 -0.4554 3.2710 3.2710 3.9273 3.9273 4.3246 4.3246 5.9556 5.9556 6.6910 6.6910 7.2081 7.2081 7.5302 7.5302 7.5592 7.5592 7.6148 7.6148 8.1672 8.1672 8.6085 8.6085 9.6895 9.6895 9.8816 9.8816 10.0039 10.0039 10.4336 10.4336 k =-0.1618 0.0926 0.5762 ( 4706 PWs) bands (ev): -0.4388 -0.4388 3.2889 3.2889 3.9361 3.9361 4.3095 4.3095 5.8719 5.8719 6.6957 6.6957 7.2292 7.2292 7.5396 7.5396 7.5871 7.5871 7.6292 7.6292 8.1752 8.1752 8.6031 8.6031 9.6455 9.6455 9.8886 9.8886 9.9976 9.9976 10.3956 10.3956 k =-0.1765 0.1011 0.5762 ( 4706 PWs) bands (ev): -0.4209 -0.4209 3.3080 3.3080 3.9429 3.9429 4.2967 4.2967 5.7883 5.7883 6.7008 6.7008 7.2486 7.2486 7.5337 7.5337 7.5768 7.5768 7.6996 7.6996 8.1847 8.1847 8.5942 8.5942 9.6000 9.6000 9.8956 9.8956 9.9916 9.9916 10.3580 10.3580 k =-0.1912 0.1095 0.5762 ( 4706 PWs) bands (ev): -0.4020 -0.4020 3.3285 3.3285 3.9469 3.9469 4.2873 4.2873 5.7052 5.7052 6.7061 6.7061 7.2656 7.2656 7.5038 7.5038 7.5927 7.5927 7.7710 7.7710 8.1956 8.1956 8.5818 8.5818 9.5535 9.5535 9.9020 9.9020 9.9860 9.9860 10.3210 10.3210 k =-0.2059 0.1179 0.5762 ( 4718 PWs) bands (ev): -0.3821 -0.3821 3.3501 3.3501 3.9470 3.9470 4.2825 4.2825 5.6228 5.6228 6.7116 6.7116 7.2799 7.2799 7.4666 7.4666 7.6187 7.6187 7.8430 7.8430 8.2077 8.2077 8.5662 8.5662 9.5067 9.5067 9.9072 9.9072 9.9809 9.9809 10.2851 10.2851 k =-0.2206 0.1263 0.5762 ( 4710 PWs) bands (ev): -0.3614 -0.3614 3.3726 3.3726 3.9427 3.9427 4.2830 4.2830 5.5414 5.5414 6.7174 6.7174 7.2915 7.2915 7.4263 7.4263 7.6506 7.6506 7.9156 7.9156 8.2210 8.2210 8.5479 8.5479 9.4601 9.4601 9.9101 9.9101 9.9768 9.9768 10.2504 10.2504 k =-0.2353 0.1348 0.5762 ( 4710 PWs) bands (ev): -0.3401 -0.3401 3.3961 3.3961 3.9339 3.9339 4.2891 4.2891 5.4614 5.4614 6.7233 6.7233 7.3003 7.3003 7.3843 7.3843 7.6868 7.6868 7.9888 7.9888 8.2351 8.2351 8.5279 8.5279 9.4141 9.4141 9.9094 9.9094 9.9744 9.9744 10.2171 10.2171 k =-0.2500 0.1432 0.5762 ( 4706 PWs) bands (ev): -0.3183 -0.3183 3.4202 3.4202 3.9209 3.9209 4.3004 4.3004 5.3831 5.3831 6.7293 6.7293 7.3051 7.3051 7.3428 7.3428 7.7260 7.7260 8.0627 8.0627 8.2499 8.2499 8.5072 8.5072 9.3692 9.3692 9.9037 9.9037 9.9743 9.9743 10.1854 10.1854 k =-0.2647 0.1516 0.5762 ( 4706 PWs) bands (ev): -0.2961 -0.2961 3.4448 3.4448 3.9046 3.9046 4.3161 4.3161 5.3068 5.3068 6.7353 6.7353 7.2878 7.2878 7.3204 7.3204 7.7670 7.7670 8.1373 8.1373 8.2652 8.2652 8.4871 8.4871 9.3257 9.3257 9.8924 9.8924 9.9764 9.9764 10.1554 10.1554 k =-0.2794 0.1600 0.5762 ( 4710 PWs) bands (ev): -0.2738 -0.2738 3.4698 3.4698 3.8859 3.8859 4.3355 4.3355 5.2328 5.2328 6.7414 6.7414 7.2454 7.2454 7.3206 7.3206 7.8084 7.8084 8.2125 8.2125 8.2807 8.2807 8.4693 8.4693 9.2840 9.2840 9.8758 9.8758 9.9799 9.9799 10.1272 10.1272 k =-0.2941 0.1684 0.5762 ( 4700 PWs) bands (ev): -0.2515 -0.2515 3.4950 3.4950 3.8657 3.8657 4.3576 4.3576 5.1615 5.1615 6.7474 6.7474 7.2004 7.2004 7.3216 7.3216 7.8487 7.8487 8.2884 8.2884 8.2964 8.2964 8.4557 8.4557 9.2443 9.2443 9.8540 9.8540 9.9837 9.9837 10.1010 10.1010 k =-0.3088 0.1769 0.5762 ( 4702 PWs) bands (ev): -0.2295 -0.2295 3.5200 3.5200 3.8446 3.8446 4.3816 4.3816 5.0933 5.0933 6.7533 6.7533 7.1552 7.1552 7.3212 7.3212 7.8862 7.8862 8.3118 8.3118 8.3649 8.3649 8.4484 8.4484 9.2069 9.2069 9.8271 9.8271 9.9873 9.9873 10.0772 10.0772 k =-0.3235 0.1853 0.5762 ( 4698 PWs) bands (ev): -0.2079 -0.2079 3.5448 3.5448 3.8235 3.8235 4.4069 4.4069 5.0284 5.0284 6.7590 6.7590 7.1107 7.1107 7.3190 7.3190 7.9194 7.9194 8.3270 8.3270 8.4412 8.4412 8.4501 8.4501 9.1719 9.1719 9.7952 9.7952 9.9895 9.9895 10.0563 10.0563 k =-0.3382 0.1937 0.5762 ( 4706 PWs) bands (ev): -0.1870 -0.1870 3.5690 3.5690 3.8026 3.8026 4.4326 4.4326 4.9672 4.9672 6.7646 6.7646 7.0675 7.0675 7.3148 7.3148 7.9468 7.9468 8.3416 8.3416 8.4604 8.4604 8.5191 8.5191 9.1397 9.1397 9.7581 9.7581 9.9892 9.9892 10.0397 10.0397 k =-0.3529 0.2021 0.5762 ( 4700 PWs) bands (ev): -0.1670 -0.1670 3.5923 3.5923 3.7826 3.7826 4.4584 4.4584 4.9100 4.9100 6.7699 6.7699 7.0259 7.0259 7.3086 7.3086 7.9680 7.9680 8.3554 8.3554 8.4824 8.4824 8.5962 8.5962 9.1101 9.1101 9.7159 9.7159 9.9846 9.9846 10.0291 10.0291 k =-0.3676 0.2106 0.5762 ( 4696 PWs) bands (ev): -0.1480 -0.1480 3.6146 3.6146 3.7636 3.7636 4.4836 4.4836 4.8572 4.8572 6.7748 6.7748 6.9866 6.9866 7.3007 7.3007 7.9833 7.9833 8.3684 8.3684 8.5151 8.5151 8.6727 8.6727 9.0834 9.0834 9.6686 9.6686 9.9759 9.9759 10.0246 10.0246 k =-0.3824 0.2190 0.5762 ( 4702 PWs) bands (ev): -0.1303 -0.1303 3.6354 3.6354 3.7460 3.7460 4.5078 4.5078 4.8092 4.8092 6.7794 6.7794 6.9499 6.9499 7.2912 7.2912 7.9937 7.9937 8.3803 8.3803 8.5572 8.5572 8.7482 8.7482 9.0597 9.0597 9.6164 9.6164 9.9657 9.9657 10.0235 10.0235 k =-0.3971 0.2274 0.5762 ( 4702 PWs) bands (ev): -0.1142 -0.1142 3.6547 3.6547 3.7301 3.7301 4.5303 4.5303 4.7662 4.7662 6.7836 6.7836 6.9163 6.9163 7.2807 7.2807 8.0007 8.0007 8.3910 8.3910 8.6071 8.6071 8.8217 8.8217 9.0389 9.0389 9.5598 9.5598 9.9564 9.9564 10.0237 10.0237 k =-0.4118 0.2358 0.5762 ( 4698 PWs) bands (ev): -0.0997 -0.0997 3.6719 3.6719 3.7160 3.7160 4.5506 4.5506 4.7285 4.7285 6.7873 6.7873 6.8862 6.8862 7.2697 7.2697 8.0055 8.0055 8.4004 8.4004 8.6630 8.6630 8.8921 8.8921 9.0210 9.0210 9.4993 9.4993 9.9492 9.9492 10.0242 10.0242 k =-0.4265 0.2442 0.5762 ( 4698 PWs) bands (ev): -0.0872 -0.0872 3.6868 3.6868 3.7040 3.7040 4.5682 4.5682 4.6967 4.6967 6.7905 6.7905 6.8600 6.8600 7.2589 7.2589 8.0090 8.0090 8.4085 8.4085 8.7236 8.7236 8.9576 8.9576 9.0066 9.0066 9.4356 9.4356 9.9447 9.9447 10.0246 10.0246 k =-0.4412 0.2527 0.5762 ( 4696 PWs) bands (ev): -0.0766 -0.0766 3.6923 3.6923 3.7012 3.7012 4.5824 4.5824 4.6713 4.6713 6.7931 6.7931 6.8381 6.8381 7.2490 7.2490 8.0115 8.0115 8.4152 8.4152 8.7874 8.7874 8.9917 8.9917 9.0198 9.0198 9.3695 9.3695 9.9432 9.9432 10.0247 10.0247 k =-0.4559 0.2611 0.5762 ( 4708 PWs) bands (ev): -0.0683 -0.0683 3.6850 3.6850 3.7106 3.7106 4.5920 4.5920 4.6529 4.6529 6.7953 6.7953 6.8207 6.8207 7.2405 7.2405 8.0135 8.0135 8.4203 8.4203 8.8531 8.8531 8.9835 8.9835 9.0694 9.0694 9.3020 9.3020 9.9447 9.9447 10.0243 10.0243 k =-0.4706 0.2695 0.5762 ( 4698 PWs) bands (ev): -0.0623 -0.0623 3.6793 3.6793 3.7179 3.7179 4.5965 4.5965 4.6424 4.6424 6.7968 6.7968 6.8081 6.8081 7.2340 7.2340 8.0149 8.0149 8.4241 8.4241 8.9187 8.9187 8.9771 8.9771 9.1083 9.1083 9.2352 9.2352 9.9484 9.9484 10.0235 10.0235 k =-0.4853 0.2779 0.5762 ( 4704 PWs) bands (ev): -0.0586 -0.0586 3.6759 3.6759 3.7223 3.7223 4.5968 4.5968 4.6385 4.6385 6.7976 6.7976 6.8005 6.8005 7.2299 7.2299 8.0157 8.0157 8.4263 8.4263 8.9714 8.9714 8.9810 8.9810 9.1331 9.1331 9.1739 9.1739 9.9525 9.9525 10.0225 10.0225 k =-0.5000 0.2863 0.5762 ( 4712 PWs) bands (ev): -0.0574 -0.0574 3.6747 3.6747 3.7238 3.7238 4.5964 4.5964 4.6377 4.6377 6.7974 6.7974 6.7985 6.7985 7.2285 7.2285 8.0160 8.0160 8.4270 8.4270 8.9713 8.9713 9.0120 9.0120 9.1400 9.1400 9.1432 9.1432 9.9543 9.9543 10.0220 10.0220 k =-0.5000 0.2863 0.5762 ( 4712 PWs) bands (ev): -0.0574 -0.0574 3.6747 3.6747 3.7238 3.7238 4.5964 4.5964 4.6377 4.6377 6.7974 6.7974 6.7985 6.7985 7.2285 7.2285 8.0160 8.0160 8.4270 8.4270 8.9713 8.9713 9.0120 9.0120 9.1400 9.1400 9.1432 9.1432 9.9543 9.9543 10.0220 10.0220 k =-0.4896 0.2804 0.5642 ( 4710 PWs) bands (ev): -0.0586 -0.0586 3.6759 3.6759 3.7223 3.7223 4.5970 4.5970 4.6384 4.6384 6.7983 6.7983 6.7999 6.7999 7.2299 7.2299 8.0157 8.0157 8.4263 8.4263 8.9714 8.9714 8.9809 8.9809 9.1334 9.1334 9.1738 9.1738 9.9525 9.9525 10.0225 10.0225 k =-0.4792 0.2744 0.5522 ( 4704 PWs) bands (ev): -0.0623 -0.0623 3.6793 3.6793 3.7178 3.7178 4.5984 4.5984 4.6405 4.6405 6.8000 6.8000 6.8049 6.8049 7.2341 7.2341 8.0149 8.0149 8.4240 8.4240 8.9179 8.9179 8.9771 8.9771 9.1096 9.1096 9.2344 9.2344 9.9487 9.9487 10.0235 10.0235 k =-0.4688 0.2685 0.5402 ( 4700 PWs) bands (ev): -0.0684 -0.0684 3.6851 3.6851 3.7105 3.7105 4.5999 4.5999 4.6451 4.6451 6.8027 6.8027 6.8134 6.8134 7.2410 7.2410 8.0134 8.0134 8.4203 8.4203 8.8509 8.8509 8.9835 8.9835 9.0719 9.0719 9.3004 9.3004 9.9457 9.9457 10.0246 10.0246 k =-0.4583 0.2625 0.5282 ( 4700 PWs) bands (ev): -0.0770 -0.0770 3.6924 3.6924 3.7010 3.7010 4.6007 4.6007 4.6528 4.6528 6.8064 6.8064 6.8251 6.8251 7.2505 7.2505 8.0115 8.0115 8.4151 8.4151 8.7829 8.7829 8.9918 8.9918 9.0237 9.0237 9.3666 9.3666 9.9458 9.9458 10.0257 10.0257 k =-0.4479 0.2565 0.5162 ( 4700 PWs) bands (ev): -0.0879 -0.0879 3.6863 3.6863 3.7044 3.7044 4.6003 4.6003 4.6644 4.6644 6.8111 6.8111 6.8398 6.8398 7.2625 7.2625 8.0090 8.0090 8.4083 8.4083 8.7154 8.7154 8.9634 8.9634 9.0061 9.0061 9.4309 9.4309 9.9497 9.9497 10.0270 10.0270 k =-0.4375 0.2506 0.5042 ( 4704 PWs) bands (ev): -0.1011 -0.1011 3.6709 3.6709 3.7168 3.7168 4.5988 4.5988 4.6799 4.6799 6.8169 6.8169 6.8574 6.8574 7.2768 7.2768 8.0060 8.0060 8.4000 8.4000 8.6490 8.6490 8.8999 8.8999 9.0199 9.0199 9.4924 9.4924 9.9573 9.9573 10.0289 10.0289 k =-0.4271 0.2446 0.4922 ( 4716 PWs) bands (ev): -0.1166 -0.1166 3.6529 3.6529 3.7316 3.7316 4.5966 4.5966 4.6991 4.6991 6.8237 6.8237 6.8776 6.8776 7.2933 7.2933 8.0026 8.0026 8.3902 8.3902 8.5844 8.5844 8.8315 8.8315 9.0368 9.0368 9.5500 9.5500 9.9682 9.9682 10.0321 10.0321 k =-0.4167 0.2386 0.4802 ( 4716 PWs) bands (ev): -0.1342 -0.1342 3.6326 3.6326 3.7486 3.7486 4.5939 4.5939 4.7218 4.7218 6.8315 6.8315 6.9001 6.9001 7.3116 7.3116 7.9987 7.9987 8.3788 8.3788 8.5217 8.5217 8.7604 8.7604 9.0563 9.0563 9.6029 9.6029 9.9813 9.9813 10.0371 10.0371 k =-0.4062 0.2327 0.4682 ( 4702 PWs) bands (ev): -0.1540 -0.1540 3.6103 3.6103 3.7678 3.7678 4.5912 4.5912 4.7478 4.7478 6.8403 6.8403 6.9245 6.9245 7.3315 7.3315 7.9943 7.9943 8.3660 8.3660 8.4614 8.4614 8.6878 8.6878 9.0784 9.0784 9.6507 9.6507 9.9958 9.9958 10.0448 10.0448 k =-0.3958 0.2267 0.4562 ( 4704 PWs) bands (ev): -0.1758 -0.1758 3.5861 3.5861 3.7890 3.7890 4.5886 4.5886 4.7770 4.7770 6.8501 6.8501 6.9506 6.9506 7.3526 7.3526 7.9895 7.9895 8.3517 8.3517 8.4037 8.4037 8.6148 8.6148 9.1029 9.1029 9.6929 9.6929 10.0105 10.0105 10.0559 10.0559 k =-0.3854 0.2207 0.4441 ( 4704 PWs) bands (ev): -0.1995 -0.1995 3.5603 3.5603 3.8122 3.8122 4.5866 4.5866 4.8092 4.8092 6.8609 6.8609 6.9780 6.9780 7.3745 7.3745 7.9842 7.9842 8.3360 8.3360 8.3490 8.3490 8.5423 8.5423 9.1298 9.1298 9.7292 9.7292 10.0247 10.0247 10.0707 10.0707 k =-0.3750 0.2148 0.4321 ( 4700 PWs) bands (ev): -0.2250 -0.2250 3.5331 3.5331 3.8373 3.8373 4.5853 4.5853 4.8445 4.8445 6.8726 6.8726 7.0064 7.0064 7.3968 7.3968 7.9782 7.9782 8.2973 8.2973 8.3193 8.3193 8.4709 8.4709 9.1590 9.1590 9.7596 9.7596 10.0386 10.0386 10.0889 10.0889 k =-0.3646 0.2088 0.4201 ( 4700 PWs) bands (ev): -0.2522 -0.2522 3.5046 3.5046 3.8642 3.8642 4.5850 4.5850 4.8826 4.8826 6.8851 6.8851 7.0354 7.0354 7.4188 7.4188 7.9714 7.9714 8.2493 8.2493 8.3012 8.3012 8.4015 8.4015 9.1906 9.1906 9.7841 9.7841 10.0530 10.0530 10.1091 10.1091 k =-0.3542 0.2028 0.4081 ( 4706 PWs) bands (ev): -0.2810 -0.2810 3.4752 3.4752 3.8930 3.8930 4.5859 4.5859 4.9235 4.9235 6.8986 6.8986 7.0647 7.0647 7.4400 7.4400 7.9632 7.9632 8.2052 8.2052 8.2820 8.2820 8.3348 8.3348 9.2244 9.2244 9.8026 9.8026 10.0687 10.0687 10.1305 10.1305 k =-0.3438 0.1969 0.3961 ( 4706 PWs) bands (ev): -0.3111 -0.3111 3.4450 3.4450 3.9234 3.9234 4.5882 4.5882 4.9670 4.9670 6.9129 6.9129 7.0939 7.0939 7.4596 7.4596 7.9531 7.9531 8.1655 8.1655 8.2617 8.2617 8.2722 8.2722 9.2604 9.2604 9.8153 9.8153 10.0860 10.0860 10.1523 10.1523 k =-0.3333 0.1909 0.3841 ( 4714 PWs) bands (ev): -0.3426 -0.3426 3.4141 3.4141 3.9555 3.9555 4.5920 4.5920 5.0130 5.0130 6.9280 6.9280 7.1228 7.1228 7.4768 7.4768 7.9399 7.9399 8.1304 8.1304 8.2139 8.2139 8.2417 8.2417 9.2985 9.2985 9.8224 9.8224 10.1052 10.1052 10.1740 10.1740 k =-0.3229 0.1849 0.3721 ( 4708 PWs) bands (ev): -0.3751 -0.3751 3.3828 3.3828 3.9891 3.9891 4.5975 4.5975 5.0613 5.0613 6.9439 6.9439 7.1510 7.1510 7.4907 7.4907 7.9221 7.9221 8.1003 8.1003 8.1634 8.1634 8.2204 8.2204 9.3386 9.3386 9.8239 9.8239 10.1264 10.1264 10.1953 10.1953 k =-0.3125 0.1790 0.3601 ( 4712 PWs) bands (ev): -0.4087 -0.4087 3.3512 3.3512 4.0242 4.0242 4.6050 4.6050 5.1118 5.1118 6.9605 6.9605 7.1782 7.1782 7.5006 7.5006 7.8976 7.8976 8.0753 8.0753 8.1224 8.1224 8.1989 8.1989 9.3807 9.3807 9.8203 9.8203 10.1495 10.1495 10.2162 10.2162 k =-0.3021 0.1730 0.3481 ( 4716 PWs) bands (ev): -0.4430 -0.4430 3.3194 3.3194 4.0606 4.0606 4.6144 4.6144 5.1642 5.1642 6.9777 6.9777 7.2042 7.2042 7.5059 7.5059 7.8655 7.8655 8.0553 8.0553 8.0921 8.0921 8.1772 8.1772 9.4247 9.4247 9.8121 9.8121 10.1744 10.1744 10.2365 10.2365 k =-0.2917 0.1670 0.3361 ( 4716 PWs) bands (ev): -0.4781 -0.4781 3.2877 3.2877 4.0983 4.0983 4.6261 4.6261 5.2183 5.2183 6.9956 6.9956 7.2288 7.2288 7.5062 7.5062 7.8268 7.8268 8.0398 8.0398 8.0721 8.0721 8.1557 8.1557 9.4704 9.4704 9.8000 9.8000 10.2006 10.2006 10.2568 10.2568 k =-0.2812 0.1611 0.3241 ( 4718 PWs) bands (ev): -0.5136 -0.5136 3.2562 3.2562 4.1372 4.1372 4.6400 4.6400 5.2738 5.2738 7.0140 7.0140 7.2518 7.2518 7.5014 7.5014 7.7835 7.7835 8.0284 8.0284 8.0598 8.0598 8.1343 8.1343 9.5178 9.5178 9.7852 9.7852 10.2271 10.2271 10.2777 10.2777 k =-0.2708 0.1551 0.3121 ( 4730 PWs) bands (ev): -0.5495 -0.5495 3.2249 3.2249 4.1771 4.1771 4.6563 4.6563 5.3304 5.3304 7.0329 7.0329 7.2730 7.2730 7.4920 7.4920 7.7382 7.7382 8.0201 8.0201 8.0530 8.0530 8.1134 8.1134 9.5665 9.5665 9.7689 9.7689 10.2525 10.2525 10.3005 10.3005 k =-0.2604 0.1491 0.3001 ( 4726 PWs) bands (ev): -0.5856 -0.5856 3.1940 3.1940 4.2180 4.2180 4.6750 4.6750 5.3877 5.3877 7.0523 7.0523 7.2923 7.2923 7.4784 7.4784 7.6928 7.6928 8.0136 8.0136 8.0496 8.0496 8.0931 8.0931 9.6162 9.6162 9.7531 9.7531 10.2751 10.2751 10.3267 10.3267 k =-0.2500 0.1432 0.2881 ( 4736 PWs) bands (ev): -0.6217 -0.6217 3.1637 3.1637 4.2598 4.2598 4.6963 4.6963 5.4454 5.4454 7.0719 7.0719 7.3096 7.3096 7.4611 7.4611 7.6484 7.6484 8.0074 8.0074 8.0485 8.0485 8.0739 8.0739 9.6647 9.6647 9.7411 9.7411 10.2944 10.2944 10.3566 10.3566 k =-0.2396 0.1372 0.2761 ( 4728 PWs) bands (ev): -0.6576 -0.6576 3.1339 3.1339 4.3022 4.3022 4.7201 4.7201 5.5029 5.5029 7.0919 7.0919 7.3250 7.3250 7.4407 7.4407 7.6060 7.6060 8.0001 8.0001 8.0468 8.0468 8.0581 8.0581 9.6993 9.6993 9.7472 9.7472 10.3111 10.3111 10.3892 10.3892 k =-0.2292 0.1312 0.2641 ( 4732 PWs) bands (ev): -0.6933 -0.6933 3.1049 3.1049 4.3453 4.3453 4.7467 4.7467 5.5597 5.5597 7.1120 7.1120 7.3383 7.3383 7.4175 7.4175 7.5663 7.5663 7.9902 7.9902 8.0344 8.0344 8.0558 8.0558 9.7033 9.7033 9.7893 9.7893 10.3262 10.3262 10.4230 10.4230 k =-0.2188 0.1253 0.2521 ( 4732 PWs) bands (ev): -0.7285 -0.7285 3.0766 3.0766 4.3889 4.3889 4.7759 4.7759 5.6153 5.6153 7.1322 7.1322 7.3491 7.3491 7.3922 7.3922 7.5299 7.5299 7.9769 7.9769 8.0181 8.0181 8.0601 8.0601 9.7024 9.7024 9.8429 9.8429 10.3403 10.3403 10.4567 10.4568 k =-0.2083 0.1193 0.2401 ( 4738 PWs) bands (ev): -0.7631 -0.7631 3.0492 3.0492 4.4329 4.4329 4.8079 4.8079 5.6692 5.6692 7.1524 7.1524 7.3522 7.3522 7.3699 7.3699 7.4974 7.4974 7.9601 7.9601 8.0016 8.0016 8.0666 8.0666 9.7060 9.7060 9.8994 9.8994 10.3538 10.3538 10.4878 10.4878 k =-0.1979 0.1133 0.2281 ( 4738 PWs) bands (ev): -0.7970 -0.7970 3.0227 3.0227 4.4770 4.4770 4.8426 4.8426 5.7205 5.7205 7.1725 7.1725 7.3269 7.3269 7.3712 7.3712 7.4692 7.4692 7.9402 7.9402 7.9852 7.9852 8.0750 8.0750 9.7159 9.7159 9.9575 9.9575 10.3669 10.3669 10.5091 10.5091 k =-0.1875 0.1074 0.2161 ( 4728 PWs) bands (ev): -0.8300 -0.8300 2.9972 2.9972 4.5212 4.5212 4.8801 4.8801 5.7688 5.7688 7.1923 7.1923 7.2919 7.2919 7.3773 7.3773 7.4458 7.4458 7.9175 7.9175 7.9690 7.9690 8.0849 8.0849 9.7327 9.7327 10.0167 10.0167 10.3797 10.3797 10.5091 10.5091 k =-0.1771 0.1014 0.2041 ( 4728 PWs) bands (ev): -0.8620 -0.8620 2.9728 2.9728 4.5653 4.5653 4.9205 4.9205 5.8132 5.8132 7.2112 7.2112 7.2530 7.2530 7.3826 7.3826 7.4278 7.4278 7.8929 7.8929 7.9531 7.9531 8.0961 8.0961 9.7564 9.7564 10.0767 10.0767 10.3923 10.3923 10.4934 10.4934 k =-0.1667 0.0954 0.1921 ( 4724 PWs) bands (ev): -0.8929 -0.8929 2.9495 2.9495 4.6092 4.6092 4.9636 4.9636 5.8532 5.8532 7.2051 7.2051 7.2340 7.2340 7.3869 7.3869 7.4155 7.4155 7.8672 7.8672 7.9377 7.9377 8.1085 8.1085 9.7868 9.7868 10.1373 10.1373 10.4045 10.4045 10.4736 10.4736 k =-0.1562 0.0895 0.1801 ( 4716 PWs) bands (ev): -0.9225 -0.9225 2.9274 2.9274 4.6526 4.6526 5.0095 5.0095 5.8882 5.8882 7.1571 7.1571 7.2514 7.2514 7.3903 7.3903 7.4093 7.4093 7.8414 7.8414 7.9228 7.9228 8.1218 8.1218 9.8232 9.8232 10.1979 10.1979 10.4149 10.4149 10.4550 10.4550 k =-0.1458 0.0835 0.1681 ( 4712 PWs) bands (ev): -0.9508 -0.9508 2.9065 2.9065 4.6953 4.6953 5.0581 5.0581 5.9178 5.9178 7.1026 7.1026 7.2694 7.2694 7.3930 7.3930 7.4092 7.4092 7.8166 7.8166 7.9086 7.9086 8.1357 8.1357 9.8652 9.8652 10.2578 10.2578 10.4172 10.4172 10.4460 10.4460 k =-0.1354 0.0776 0.1561 ( 4712 PWs) bands (ev): -0.9776 -0.9776 2.8868 2.8868 4.7372 4.7372 5.1096 5.1096 5.9418 5.9418 7.0428 7.0428 7.2868 7.2868 7.3954 7.3954 7.4149 7.4149 7.7934 7.7934 7.8948 7.8948 8.1498 8.1498 9.9120 9.9120 10.3140 10.3140 10.4077 10.4077 10.4534 10.4534 k =-0.1250 0.0716 0.1440 ( 4712 PWs) bands (ev): -1.0028 -1.0028 2.8685 2.8685 4.7781 4.7781 5.1637 5.1637 5.9602 5.9602 6.9780 6.9780 7.3035 7.3035 7.3976 7.3976 7.4262 7.4262 7.7725 7.7725 7.8817 7.8817 8.1638 8.1638 9.9627 9.9627 10.3515 10.3515 10.4109 10.4109 10.4676 10.4676 k =-0.1146 0.0656 0.1320 ( 4714 PWs) bands (ev): -1.0263 -1.0263 2.8515 2.8515 4.8176 4.8176 5.2206 5.2206 5.9732 5.9732 6.9086 6.9086 7.3193 7.3193 7.3995 7.3995 7.4427 7.4427 7.7541 7.7541 7.8692 7.8692 8.1774 8.1774 10.0167 10.0167 10.3504 10.3504 10.4447 10.4447 10.4909 10.4909 k =-0.1042 0.0597 0.1200 ( 4718 PWs) bands (ev): -1.0481 -1.0481 2.8359 2.8359 4.8556 4.8556 5.2800 5.2800 5.9813 5.9813 6.8352 6.8352 7.3342 7.3342 7.4011 7.4011 7.4638 7.4638 7.7383 7.7383 7.8573 7.8573 8.1902 8.1902 10.0729 10.0729 10.3372 10.3372 10.4711 10.4711 10.5341 10.5341 k =-0.0938 0.0537 0.1080 ( 4708 PWs) bands (ev): -1.0680 -1.0680 2.8217 2.8217 4.8917 4.8917 5.3421 5.3421 5.9849 5.9849 6.7584 6.7584 7.3479 7.3479 7.4026 7.4026 7.4884 7.4884 7.7251 7.7251 7.8462 7.8462 8.2018 8.2018 10.1304 10.1304 10.3230 10.3230 10.4871 10.4871 10.5892 10.5892 k =-0.0833 0.0477 0.0960 ( 4708 PWs) bands (ev): -1.0860 -1.0860 2.8089 2.8089 4.9255 4.9255 5.4066 5.4066 5.9850 5.9850 6.6789 6.6789 7.3605 7.3605 7.4040 7.4040 7.5154 7.5154 7.7144 7.7144 7.8359 7.8359 8.2118 8.2118 10.1877 10.1877 10.3102 10.3102 10.5000 10.5000 10.6466 10.6466 k =-0.0729 0.0418 0.0840 ( 4718 PWs) bands (ev): -1.1021 -1.1021 2.7976 2.7976 4.9569 4.9569 5.4736 5.4736 5.9822 5.9822 6.5974 6.5974 7.3718 7.3718 7.4053 7.4053 7.5432 7.5432 7.7062 7.7062 7.8266 7.8266 8.2202 8.2202 10.2413 10.2413 10.3017 10.3017 10.5117 10.5117 10.7031 10.7031 k =-0.0625 0.0358 0.0720 ( 4724 PWs) bands (ev): -1.1161 -1.1161 2.7877 2.7877 4.9852 4.9852 5.5428 5.5428 5.9776 5.9776 6.5146 6.5146 7.3817 7.3817 7.4066 7.4066 7.5703 7.5703 7.7005 7.7005 7.8183 7.8183 8.2266 8.2266 10.2702 10.2702 10.3170 10.3170 10.5228 10.5228 10.7573 10.7573 k =-0.0521 0.0298 0.0600 ( 4722 PWs) bands (ev): -1.1281 -1.1281 2.7793 2.7793 5.0103 5.0103 5.6140 5.6140 5.9718 5.9718 6.4310 6.4310 7.3902 7.3902 7.4079 7.4079 7.5949 7.5949 7.6975 7.6975 7.8112 7.8112 8.2312 8.2312 10.2676 10.2676 10.3615 10.3615 10.5339 10.5339 10.8075 10.8075 k =-0.0417 0.0239 0.0480 ( 4712 PWs) bands (ev): -1.1379 -1.1379 2.7724 2.7724 5.0315 5.0315 5.6872 5.6872 5.9658 5.9658 6.3472 6.3472 7.3971 7.3971 7.4091 7.4091 7.6151 7.6151 7.6976 7.6976 7.8055 7.8055 8.2342 8.2342 10.2611 10.2611 10.4049 10.4049 10.5459 10.5459 10.8518 10.8518 k =-0.0312 0.0179 0.0360 ( 4719 PWs) bands (ev): -1.1456 -1.1456 2.7671 2.7671 5.0486 5.0486 5.7617 5.7617 5.9603 5.9603 6.2641 6.2641 7.4022 7.4022 7.4103 7.4103 7.6293 7.6293 7.7008 7.7008 7.8011 7.8011 8.2358 8.2358 10.2553 10.2553 10.4398 10.4398 10.5591 10.5591 10.8876 10.8876 k =-0.0208 0.0119 0.0240 ( 4713 PWs) bands (ev): -1.1511 -1.1511 2.7632 2.7632 5.0611 5.0611 5.8365 5.8365 5.9561 5.9561 6.1828 6.1828 7.4056 7.4056 7.4116 7.4116 7.6377 7.6377 7.7059 7.7059 7.7981 7.7981 8.2365 8.2365 10.2510 10.2510 10.4637 10.4637 10.5729 10.5729 10.9124 10.9124 k =-0.0104 0.0060 0.0120 ( 4705 PWs) bands (ev): -1.1545 -1.1545 2.7609 2.7609 5.0687 5.0687 5.9068 5.9068 5.9547 5.9547 6.1071 6.1071 7.4073 7.4073 7.4128 7.4128 7.6417 7.6417 7.7103 7.7103 7.7965 7.7965 8.2366 8.2366 10.2484 10.2484 10.4768 10.4768 10.5840 10.5840 10.9258 10.9258 k = 0.0000 0.0000 0.0000 ( 4715 PWs) bands (ev): -1.1556 -1.1556 2.7602 2.7602 5.0713 5.0713 5.9403 5.9403 5.9632 5.9632 6.0628 6.0628 7.4078 7.4078 7.4132 7.4132 7.6428 7.6428 7.7120 7.7120 7.7960 7.7960 8.2367 8.2367 10.2475 10.2475 10.4809 10.4809 10.5882 10.5882 10.9299 10.9299 k = 0.0000 0.0000 0.0000 ( 4715 PWs) bands (ev): -1.1556 -1.1556 2.7602 2.7602 5.0713 5.0713 5.9403 5.9403 5.9632 5.9632 6.0628 6.0628 7.4078 7.4078 7.4132 7.4132 7.6428 7.6428 7.7120 7.7120 7.7960 7.7960 8.2367 8.2367 10.2475 10.2475 10.4809 10.4809 10.5882 10.5882 10.9299 10.9299 k = 0.0084 0.0148-0.0000 ( 4695 PWs) bands (ev): -1.1540 -1.1540 2.7545 2.7545 5.0786 5.0786 5.9390 5.9390 5.9618 5.9618 6.0647 6.0647 7.4070 7.4070 7.4130 7.4130 7.6437 7.6437 7.7131 7.7131 7.7875 7.7875 8.2461 8.2461 10.2444 10.2444 10.4774 10.4774 10.5846 10.5846 10.9319 10.9319 k = 0.0169 0.0295-0.0000 ( 4695 PWs) bands (ev): -1.1493 -1.1493 2.7376 2.7376 5.1004 5.1004 5.9351 5.9351 5.9575 5.9575 6.0703 6.0703 7.4046 7.4046 7.4123 7.4123 7.6457 7.6457 7.7165 7.7165 7.7646 7.7646 8.2724 8.2724 10.2353 10.2353 10.4666 10.4666 10.5746 10.5746 10.9378 10.9378 k = 0.0253 0.0443-0.0000 ( 4687 PWs) bands (ev): -1.1415 -1.1415 2.7102 2.7102 5.1361 5.1361 5.9287 5.9287 5.9503 5.9503 6.0795 6.0795 7.4008 7.4008 7.4111 7.4111 7.6467 7.6467 7.7221 7.7221 7.7340 7.7340 8.3109 8.3109 10.2200 10.2200 10.4472 10.4472 10.5606 10.5606 10.9475 10.9476 k = 0.0338 0.0590-0.0000 ( 4691 PWs) bands (ev): -1.1306 -1.1306 2.6731 2.6731 5.1846 5.1846 5.9197 5.9197 5.9405 5.9405 6.0923 6.0923 7.3956 7.3956 7.4094 7.4094 7.6379 7.6379 7.7086 7.7086 7.7299 7.7299 8.3572 8.3572 10.1987 10.1987 10.4186 10.4186 10.5450 10.5450 10.9612 10.9612 k = 0.0422 0.0738-0.0000 ( 4691 PWs) bands (ev): -1.1165 -1.1165 2.6275 2.6275 5.2450 5.2450 5.9081 5.9081 5.9279 5.9279 6.1088 6.1088 7.3892 7.3892 7.4073 7.4073 7.6080 7.6080 7.7028 7.7028 7.7399 7.7399 8.4083 8.4083 10.1714 10.1714 10.3814 10.3814 10.5293 10.5293 10.9787 10.9787 k = 0.0507 0.0885-0.0000 ( 4699 PWs) bands (ev): -1.0994 -1.0994 2.5747 2.5747 5.3159 5.3159 5.8942 5.8942 5.9127 5.9127 6.1288 6.1288 7.3815 7.3815 7.4047 7.4047 7.5646 7.5646 7.7110 7.7110 7.7522 7.7522 8.4619 8.4619 10.1382 10.1382 10.3370 10.3370 10.5137 10.5137 10.9999 10.9999 k = 0.0591 0.1033-0.0000 ( 4723 PWs) bands (ev): -1.0791 -1.0791 2.5157 2.5157 5.3962 5.3962 5.8779 5.8779 5.8951 5.8951 6.1523 6.1523 7.3725 7.3725 7.4017 7.4017 7.5170 7.5170 7.7253 7.7253 7.7667 7.7667 8.5167 8.5167 10.0991 10.0991 10.2874 10.2874 10.4979 10.4979 11.0247 11.0248 k = 0.0676 0.1180-0.0000 ( 4719 PWs) bands (ev): -1.0558 -1.0558 2.4517 2.4517 5.4847 5.4847 5.8593 5.8593 5.8751 5.8751 6.1793 6.1793 7.3617 7.3617 7.3983 7.3983 7.4690 7.4690 7.7432 7.7432 7.7834 7.7834 8.5716 8.5716 10.0544 10.0544 10.2343 10.2343 10.4817 10.4817 11.0529 11.0529 k = 0.0760 0.1328-0.0000 ( 4719 PWs) bands (ev): -1.0293 -1.0293 2.3838 2.3838 5.5806 5.5806 5.8385 5.8385 5.8528 5.8528 6.2096 6.2096 7.3477 7.3477 7.3945 7.3945 7.4238 7.4238 7.7639 7.7639 7.8023 7.8023 8.6258 8.6258 10.0041 10.0041 10.1789 10.1789 10.4650 10.4650 11.0839 11.0839 k = 0.0845 0.1475-0.0000 ( 4739 PWs) bands (ev): -0.9998 -0.9998 2.3126 2.3126 5.6828 5.6828 5.8157 5.8157 5.8285 5.8285 6.2433 6.2433 7.3262 7.3262 7.3862 7.3862 7.3903 7.3903 7.7871 7.7871 7.8233 7.8233 8.6786 8.6786 9.9483 9.9483 10.1223 10.1223 10.4479 10.4479 11.1162 11.1162 k = 0.0929 0.1623-0.0000 ( 4731 PWs) bands (ev): -0.9673 -0.9673 2.2391 2.2391 5.7879 5.7879 5.7909 5.7909 5.8049 5.8049 6.2801 6.2801 7.2928 7.2928 7.3613 7.3613 7.3857 7.3857 7.8125 7.8125 7.8466 7.8466 8.7294 8.7294 9.8873 9.8873 10.0652 10.0652 10.4306 10.4306 11.1437 11.1437 k = 0.1014 0.1770-0.0000 ( 4731 PWs) bands (ev): -0.9317 -0.9317 2.1638 2.1638 5.7643 5.7643 5.7732 5.7732 5.9044 5.9044 6.3201 6.3201 7.2521 7.2521 7.3449 7.3449 7.3808 7.3808 7.8400 7.8400 7.8721 7.8721 8.7776 8.7776 9.8213 9.8213 10.0082 10.0082 10.4134 10.4134 11.1463 11.1463 k = 0.1098 0.1918-0.0000 ( 4731 PWs) bands (ev): -0.8931 -0.8931 2.0872 2.0872 5.7359 5.7359 5.7435 5.7435 6.0218 6.0218 6.3630 6.3630 7.2094 7.2094 7.3318 7.3318 7.3754 7.3754 7.8697 7.8697 7.8997 7.8997 8.8226 8.8226 9.7504 9.7504 9.9519 9.9519 10.3965 10.3965 11.1204 11.1204 k = 0.1183 0.2065-0.0000 ( 4739 PWs) bands (ev): -0.8515 -0.8515 2.0099 2.0099 5.7060 5.7060 5.7121 5.7121 6.1433 6.1433 6.4088 6.4088 7.1673 7.1673 7.3200 7.3200 7.3696 7.3696 7.9015 7.9015 7.9295 7.9295 8.8640 8.8640 9.6748 9.6748 9.8965 9.8965 10.3806 10.3806 11.0837 11.0837 k = 0.1267 0.2213-0.0000 ( 4743 PWs) bands (ev): -0.8069 -0.8069 1.9322 1.9322 5.6747 5.6747 5.6794 5.6794 6.2684 6.2684 6.4573 6.4573 7.1266 7.1266 7.3086 7.3086 7.3634 7.3634 7.9353 7.9353 7.9614 7.9614 8.9012 8.9012 9.5948 9.5948 9.8424 9.8424 10.3658 10.3658 11.0422 11.0422 k = 0.1352 0.2360-0.0000 ( 4727 PWs) bands (ev): -0.7593 -0.7593 1.8544 1.8544 5.6422 5.6422 5.6456 5.6456 6.3967 6.3967 6.5086 6.5086 7.0877 7.0877 7.2974 7.2974 7.3567 7.3567 7.9711 7.9711 7.9955 7.9955 8.9337 8.9337 9.5105 9.5105 9.7899 9.7899 10.3528 10.3528 10.9976 10.9976 k = 0.1436 0.2508-0.0000 ( 4735 PWs) bands (ev): -0.7088 -0.7088 1.7768 1.7768 5.6085 5.6085 5.6107 5.6107 6.5265 6.5265 6.5636 6.5636 7.0510 7.0510 7.2863 7.2863 7.3496 7.3496 8.0089 8.0089 8.0316 8.0316 8.9611 8.9611 9.4222 9.4222 9.7391 9.7391 10.3420 10.3420 10.9504 10.9504 k = 0.1521 0.2655-0.0000 ( 4731 PWs) bands (ev): -0.6554 -0.6554 1.6997 1.6997 5.5739 5.5739 5.5751 5.5751 6.6145 6.6145 6.6655 6.6655 7.0166 7.0166 7.2751 7.2751 7.3421 7.3421 8.0487 8.0487 8.0699 8.0699 8.9830 8.9830 9.3301 9.3301 9.6902 9.6902 10.3337 10.3337 10.9012 10.9012 k = 0.1605 0.2803-0.0000 ( 4723 PWs) bands (ev): -0.5990 -0.5990 1.6232 1.6232 5.5385 5.5385 5.5388 5.5388 6.6729 6.6729 6.8014 6.8014 6.9846 6.9846 7.2639 7.2639 7.3340 7.3340 8.0904 8.0904 8.1102 8.1102 8.9991 8.9991 9.2344 9.2344 9.6433 9.6433 10.3281 10.3281 10.8501 10.8501 k = 0.1690 0.2951-0.0000 ( 4707 PWs) bands (ev): -0.5398 -0.5398 1.5475 1.5475 5.5020 5.5020 5.5024 5.5024 6.7320 6.7320 6.9405 6.9405 6.9552 6.9552 7.2526 7.2526 7.3255 7.3255 8.1339 8.1339 8.1525 8.1525 9.0092 9.0092 9.1352 9.1352 9.5987 9.5987 10.3255 10.3255 10.7976 10.7976 k = 0.1774 0.3098-0.0000 ( 4719 PWs) bands (ev): -0.4778 -0.4778 1.4727 1.4727 5.4648 5.4648 5.4659 5.4659 6.7924 6.7924 6.9284 6.9284 7.0820 7.0820 7.2411 7.2411 7.3164 7.3164 8.1792 8.1792 8.1968 8.1968 9.0135 9.0135 9.0328 9.0328 9.5563 9.5563 10.3259 10.3259 10.7437 10.7437 k = 0.1859 0.3246-0.0000 ( 4699 PWs) bands (ev): -0.4129 -0.4129 1.3991 1.3991 5.4275 5.4275 5.4289 5.4289 6.8537 6.8537 6.9042 6.9042 7.2253 7.2253 7.2296 7.2296 7.3072 7.3072 8.2263 8.2263 8.2430 8.2430 8.9274 8.9274 9.0120 9.0120 9.5163 9.5163 10.3290 10.3290 10.6889 10.6889 k = 0.1943 0.3393-0.0000 ( 4699 PWs) bands (ev): -0.3452 -0.3452 1.3267 1.3267 5.3901 5.3901 5.3918 5.3918 6.8828 6.8828 6.9157 6.9157 7.2178 7.2178 7.2952 7.2952 7.3727 7.3727 8.2751 8.2751 8.2911 8.2911 8.8191 8.8191 9.0050 9.0050 9.4788 9.4788 10.3347 10.3347 10.6333 10.6333 k = 0.2028 0.3541-0.0000 ( 4723 PWs) bands (ev): -0.2747 -0.2747 1.2556 1.2556 5.3529 5.3529 5.3546 5.3546 6.8642 6.8642 6.9779 6.9779 7.2058 7.2058 7.2849 7.2849 7.5197 7.5197 8.3254 8.3254 8.3409 8.3409 8.7082 8.7082 8.9931 8.9931 9.4438 9.4438 10.3425 10.3425 10.5772 10.5772 k = 0.2112 0.3688-0.0000 ( 4707 PWs) bands (ev): -0.2015 -0.2015 1.1859 1.1859 5.3158 5.3158 5.3175 5.3175 6.8484 6.8484 7.0400 7.0400 7.1937 7.1937 7.2735 7.2735 7.6689 7.6689 8.3773 8.3773 8.3924 8.3924 8.5950 8.5950 8.9767 8.9767 9.4114 9.4114 10.3518 10.3518 10.5208 10.5208 k = 0.2197 0.3836-0.0000 ( 4719 PWs) bands (ev): -0.1256 -0.1256 1.1176 1.1176 5.2791 5.2791 5.2805 5.2805 6.8354 6.8354 7.1014 7.1014 7.1813 7.1813 7.2613 7.2613 7.8198 7.8198 8.4305 8.4305 8.4444 8.4444 8.4806 8.4806 8.9564 8.9564 9.3816 9.3816 10.3621 10.3621 10.4643 10.4643 k = 0.2281 0.3983-0.0000 ( 4719 PWs) bands (ev): -0.0470 -0.0470 1.0509 1.0509 5.2429 5.2429 5.2438 5.2438 6.8252 6.8252 7.1614 7.1614 7.1686 7.1686 7.2485 7.2485 7.9722 7.9722 8.3617 8.3617 8.4850 8.4850 8.5008 8.5008 8.9328 8.9328 9.3544 9.3544 10.3727 10.3727 10.4080 10.4080 k = 0.2366 0.4131-0.0000 ( 4703 PWs) bands (ev): 0.0343 0.0343 0.9858 0.9858 5.2072 5.2072 5.2075 5.2075 6.8178 6.8178 7.1557 7.1557 7.2188 7.2188 7.2356 7.2356 8.1258 8.1258 8.2435 8.2435 8.5407 8.5407 8.5567 8.5567 8.9066 8.9066 9.3300 9.3300 10.3522 10.3522 10.3829 10.3829 k = 0.2450 0.4278-0.0000 ( 4711 PWs) bands (ev): 0.1182 0.1182 0.9224 0.9224 5.1717 5.1717 5.1722 5.1722 6.8132 6.8132 7.1424 7.1424 7.2205 7.2205 7.2744 7.2744 8.1243 8.1243 8.2813 8.2813 8.5972 8.5972 8.6139 8.6139 8.8782 8.8782 9.3084 9.3084 10.2969 10.2969 10.3591 10.3591 k = 0.2535 0.4426-0.0000 ( 4711 PWs) bands (ev): 0.2047 0.2047 0.8607 0.8607 5.1366 5.1366 5.1379 5.1379 6.8113 6.8113 7.1289 7.1289 7.2058 7.2058 7.3237 7.3237 8.0068 8.0068 8.4375 8.4375 8.6544 8.6544 8.6722 8.6722 8.8483 8.8483 9.2896 9.2896 10.2424 10.2424 10.3055 10.3140 k = 0.2619 0.4573-0.0000 ( 4711 PWs) bands (ev): 0.2937 0.2937 0.8008 0.8008 5.1021 5.1021 5.1044 5.1044 6.8122 6.8122 7.1152 7.1152 7.1903 7.1903 7.3640 7.3640 7.8941 7.8941 8.5946 8.5946 8.7120 8.7120 8.7316 8.7316 8.8176 8.8176 9.2736 9.2736 10.1870 10.1870 10.2135 10.2135 k = 0.2704 0.4721-0.0000 ( 4711 PWs) bands (ev): 0.3853 0.3853 0.7427 0.7427 5.0684 5.0684 5.0719 5.0719 6.8156 6.8156 7.1011 7.1011 7.1743 7.1743 7.3870 7.3870 7.7941 7.7941 8.7512 8.7512 8.7673 8.7673 8.7886 8.7886 8.7929 8.7929 9.2604 9.2604 10.1003 10.1003 10.1415 10.1415 k = 0.2788 0.4868-0.0000 ( 4719 PWs) bands (ev): 0.4793 0.4793 0.6865 0.6865 5.0355 5.0355 5.0403 5.0403 6.8217 6.8217 7.0868 7.0868 7.1576 7.1576 7.3758 7.3758 7.7235 7.7235 8.7530 8.7530 8.8291 8.8291 8.8487 8.8487 8.9143 8.9143 9.2502 9.2502 9.9966 9.9966 10.0909 10.0909 k = 0.2873 0.5016-0.0000 ( 4719 PWs) bands (ev): 0.5750 0.5750 0.6329 0.6329 5.0036 5.0036 5.0098 5.0098 6.8302 6.8302 7.0723 7.0723 7.1403 7.1403 7.3156 7.3156 7.6970 7.6970 8.7220 8.7220 8.8858 8.8858 8.9091 8.9091 9.0732 9.0732 9.2429 9.2429 9.8947 9.8947 10.0436 10.0436 k = 0.2957 0.5163-0.0000 ( 4727 PWs) bands (ev): 0.5785 0.5785 0.6758 0.6758 4.9726 4.9726 4.9803 4.9803 6.8411 6.8411 7.0575 7.0575 7.1224 7.1224 7.2167 7.2167 7.7043 7.7043 8.6915 8.6915 8.9417 8.9417 8.9682 8.9682 9.2332 9.2332 9.2386 9.2386 9.7956 9.7956 9.9995 9.9995 k = 0.3042 0.5311-0.0000 ( 4727 PWs) bands (ev): 0.5284 0.5284 0.7768 0.7768 4.9427 4.9427 4.9520 4.9520 6.8541 6.8541 7.0426 7.0426 7.0913 7.0913 7.1101 7.1101 7.7268 7.7268 8.6619 8.6619 8.9957 8.9957 9.0256 9.0256 9.2374 9.2374 9.3933 9.3933 9.6995 9.6995 9.9590 9.9590 k = 0.3126 0.5458-0.0000 ( 4720 PWs) bands (ev): 0.4798 0.4798 0.8804 0.8804 4.9138 4.9138 4.9248 4.9248 6.8693 6.8693 6.9659 6.9659 7.0276 7.0276 7.0873 7.0873 7.7542 7.7542 8.6339 8.6339 9.0470 9.0470 9.0807 9.0807 9.2393 9.2393 9.5502 9.5502 9.6092 9.6092 9.9234 9.9234 k = 0.3211 0.5606-0.0000 ( 4716 PWs) bands (ev): 0.4332 0.4332 0.9865 0.9865 4.8861 4.8861 4.8988 4.8988 6.8306 6.8306 6.8863 6.8863 7.0126 7.0126 7.0684 7.0684 7.7822 7.7822 8.6076 8.6076 9.0945 9.0945 9.1322 9.1322 9.2444 9.2444 9.5137 9.5137 9.7132 9.7132 9.8956 9.8956 k = 0.3295 0.5754-0.0000 ( 4720 PWs) bands (ev): 0.3886 0.3886 1.0948 1.0948 4.8596 4.8596 4.8741 4.8741 6.6913 6.6913 6.9049 6.9049 6.9976 6.9976 7.0495 7.0495 7.8090 7.8090 8.5835 8.5835 9.1369 9.1369 9.1785 9.1785 9.2530 9.2530 9.4272 9.4272 9.8362 9.8362 9.9084 9.9084 k = 0.3380 0.5901-0.0000 ( 4716 PWs) bands (ev): 0.3461 0.3461 1.2054 1.2054 4.8342 4.8342 4.8506 4.8506 6.5493 6.5493 6.9247 6.9247 6.9829 6.9829 7.0305 7.0305 7.8338 7.8338 8.5618 8.5618 9.1730 9.1730 9.2168 9.2168 9.2649 9.2649 9.3448 9.3448 9.8409 9.8409 9.9179 9.9179 k = 0.3464 0.6049-0.0000 ( 4724 PWs) bands (ev): 0.3055 0.3055 1.3182 1.3182 4.8101 4.8101 4.8283 4.8283 6.4052 6.4052 6.9442 6.9442 6.9698 6.9698 7.0117 7.0117 7.8561 7.8561 8.5431 8.5431 9.2020 9.2020 9.2327 9.2327 9.2794 9.2794 9.2798 9.2798 9.8367 9.8367 9.9092 9.9092 k = 0.3549 0.6196-0.0000 ( 4716 PWs) bands (ev): 0.2671 0.2671 1.4332 1.4332 4.7872 4.7872 4.8073 4.8073 6.2594 6.2594 6.9483 6.9483 6.9733 6.9733 6.9929 6.9929 7.8760 7.8760 8.5275 8.5275 9.1750 9.1750 9.2240 9.2240 9.2813 9.2813 9.2967 9.2967 9.8416 9.8416 9.9093 9.9093 k = 0.3633 0.6344-0.0000 ( 4712 PWs) bands (ev): 0.2307 0.2307 1.5503 1.5503 4.7656 4.7656 4.7876 4.7876 6.1122 6.1122 6.9357 6.9357 6.9744 6.9744 6.9943 6.9943 7.8935 7.8935 8.5155 8.5155 9.1021 9.1021 9.2396 9.2396 9.2916 9.2916 9.3148 9.3148 9.8569 9.8569 9.9182 9.9182 k = 0.3717 0.6491-0.0000 ( 4720 PWs) bands (ev): 0.1965 0.1965 1.6695 1.6695 4.7453 4.7453 4.7692 4.7692 5.9640 5.9640 6.9219 6.9219 6.9563 6.9563 7.0173 7.0173 7.9088 7.9088 8.5074 8.5074 9.0308 9.0308 9.2487 9.2487 9.2944 9.2944 9.3345 9.3345 9.8820 9.8820 9.9348 9.9348 k = 0.3802 0.6639-0.0000 ( 4712 PWs) bands (ev): 0.1643 0.1643 1.7907 1.7907 4.7262 4.7262 4.7520 4.7520 5.8150 5.8150 6.9082 6.9082 6.9386 6.9386 7.0405 7.0405 7.9222 7.9222 8.5035 8.5035 8.9625 8.9625 9.2515 9.2515 9.2902 9.2902 9.3568 9.3568 9.9148 9.9148 9.9558 9.9558 k = 0.3886 0.6786-0.0000 ( 4708 PWs) bands (ev): 0.1343 0.1343 1.9140 1.9140 4.7085 4.7085 4.7361 4.7361 5.6653 5.6653 6.8949 6.8949 6.9215 6.9215 7.0636 7.0636 7.9339 7.9339 8.5042 8.5042 8.8974 8.8974 9.2487 9.2487 9.2809 9.2809 9.3821 9.3821 9.9505 9.9505 9.9531 9.9531 k = 0.3971 0.6934-0.0000 ( 4700 PWs) bands (ev): 0.1065 0.1065 2.0391 2.0391 4.6921 4.6921 4.7214 4.7214 5.5151 5.5151 6.8821 6.8821 6.9051 6.9051 7.0860 7.0860 7.9443 7.9443 8.5097 8.5097 8.8357 8.8357 9.2417 9.2417 9.2682 9.2682 9.4106 9.4106 9.8912 9.8912 9.9948 9.9948 k = 0.4055 0.7081-0.0000 ( 4692 PWs) bands (ev): 0.0808 0.0808 2.1662 2.1662 4.6769 4.6769 4.7080 4.7080 5.3645 5.3645 6.8700 6.8700 6.8895 6.8895 7.1074 7.1074 7.9536 7.9536 8.5202 8.5202 8.7775 8.7775 9.2318 9.2318 9.2536 9.2536 9.4422 9.4422 9.8229 9.8229 10.0380 10.0383 k = 0.4140 0.7229-0.0000 ( 4692 PWs) bands (ev): 0.0572 0.0572 2.2951 2.2951 4.6631 4.6631 4.6958 4.6958 5.2138 5.2138 6.8585 6.8585 6.8748 6.8748 7.1276 7.1276 7.9620 7.9620 8.5361 8.5361 8.7230 8.7230 9.2202 9.2202 9.2381 9.2381 9.4766 9.4766 9.7515 9.7515 10.0813 10.0821 k = 0.4140 0.7229-0.0000 ( 4692 PWs) bands (ev): 0.0572 0.0572 2.2951 2.2951 4.6631 4.6631 4.6958 4.6958 5.2138 5.2138 6.8585 6.8585 6.8748 6.8748 7.1276 7.1276 7.9620 7.9620 8.5361 8.5361 8.7230 8.7230 9.2202 9.2202 9.2381 9.2381 9.4766 9.4766 9.7515 9.7515 10.0812 10.0813 k = 0.4098 0.7155 0.0148 ( 4695 PWs) bands (ev): 0.0678 0.0678 2.2309 2.2309 4.6704 4.6704 4.7024 4.7024 5.2883 5.2883 6.8607 6.8607 6.8792 6.8792 7.1266 7.1266 7.9581 7.9581 8.5248 8.5248 8.7468 8.7468 9.2200 9.2200 9.2427 9.2427 9.4625 9.4625 9.7889 9.7889 10.0655 10.0660 k = 0.4056 0.7082 0.0295 ( 4697 PWs) bands (ev): 0.0771 0.0771 2.1675 2.1675 4.6781 4.6781 4.7120 4.7120 5.3617 5.3617 6.8519 6.8519 6.8814 6.8814 7.1441 7.1441 7.9546 7.9546 8.5097 8.5097 8.7648 8.7648 9.1994 9.1994 9.2509 9.2509 9.4543 9.4543 9.8270 9.8270 10.0616 10.0617 k = 0.4014 0.7009 0.0443 ( 4700 PWs) bands (ev): 0.0852 0.0852 2.1050 2.1050 4.6843 4.6843 4.7266 4.7266 5.4338 5.4338 6.8309 6.8309 6.8844 6.8844 7.1780 7.1780 7.9514 7.9514 8.4911 8.4911 8.7758 8.7758 9.1609 9.1609 9.2659 9.2659 9.4478 9.4478 9.8630 9.8630 10.0711 10.0711 k = 0.3972 0.6935 0.0591 ( 4694 PWs) bands (ev): 0.0922 0.0922 2.0434 2.0434 4.6881 4.6881 4.7475 4.7475 5.5044 5.5044 6.8028 6.8028 6.8876 6.8876 7.2239 7.2239 7.9488 7.9488 8.4697 8.4697 8.7792 8.7792 9.1116 9.1116 9.2865 9.2865 9.4392 9.4392 9.8946 9.8946 10.0946 10.0946 k = 0.3930 0.6862 0.0739 ( 4690 PWs) bands (ev): 0.0982 0.0982 1.9829 1.9829 4.6899 4.6899 4.7741 4.7741 5.5731 5.5731 6.7716 6.7716 6.8902 6.8902 7.2778 7.2778 7.9465 7.9465 8.4458 8.4458 8.7749 8.7749 9.0556 9.0556 9.3117 9.3117 9.4271 9.4271 9.9221 9.9221 10.1308 10.1308 k = 0.3888 0.6788 0.0886 ( 4694 PWs) bands (ev): 0.1032 0.1032 1.9234 1.9234 4.6905 4.6905 4.8060 4.8060 5.6395 5.6395 6.7401 6.7401 6.8921 6.8921 7.3372 7.3372 7.9448 7.9448 8.4204 8.4204 8.7637 8.7637 8.9957 8.9957 9.3396 9.3396 9.4120 9.4120 9.9472 9.9472 10.1765 10.1766 k = 0.3846 0.6715 0.1034 ( 4697 PWs) bands (ev): 0.1075 0.1075 1.8651 1.8651 4.6905 4.6905 4.8425 4.8425 5.7030 5.7030 6.7102 6.7102 6.8929 6.8929 7.4002 7.4002 7.9433 7.9433 8.3939 8.3939 8.7464 8.7464 8.9336 8.9336 9.3621 9.3621 9.4009 9.4009 9.9720 9.9720 10.2276 10.2276 k = 0.3804 0.6641 0.1182 ( 4693 PWs) bands (ev): 0.1110 0.1110 1.8080 1.8080 4.6902 4.6902 4.8836 4.8836 5.7629 5.7629 6.6833 6.6833 6.8927 6.8927 7.4656 7.4656 7.9422 7.9422 8.3671 8.3671 8.7243 8.7243 8.8705 8.8705 9.3531 9.3531 9.4188 9.4188 9.9977 9.9977 10.2781 10.2784 k = 0.3761 0.6568 0.1330 ( 4698 PWs) bands (ev): 0.1140 0.1140 1.7520 1.7520 4.6899 4.6899 4.9288 4.9288 5.8181 5.8181 6.6608 6.6608 6.8914 6.8914 7.5321 7.5321 7.9412 7.9412 8.3404 8.3404 8.6985 8.6985 8.8073 8.8073 9.3266 9.3266 9.4505 9.4505 10.0251 10.0251 10.3241 10.3241 k = 0.3719 0.6495 0.1477 ( 4698 PWs) bands (ev): 0.1165 0.1165 1.6973 1.6973 4.6897 4.6897 4.9780 4.9780 5.8674 5.8674 6.6444 6.6444 6.8890 6.8890 7.5988 7.5988 7.9402 7.9402 8.3144 8.3144 8.6701 8.6701 8.7446 8.7446 9.2942 9.2942 9.4832 9.4832 10.0546 10.0546 10.3642 10.3643 k = 0.3677 0.6421 0.1625 ( 4702 PWs) bands (ev): 0.1188 0.1188 1.6439 1.6439 4.6898 4.6898 5.0310 5.0310 5.9092 5.9092 6.6356 6.6356 6.8854 6.8854 7.6649 7.6649 7.9392 7.9392 8.2897 8.2897 8.6398 8.6398 8.6830 8.6830 9.2575 9.2575 9.5141 9.5141 10.0864 10.0864 10.3981 10.3981 k = 0.3635 0.6348 0.1773 ( 4704 PWs) bands (ev): 0.1210 0.1210 1.5918 1.5918 4.6905 4.6905 5.0874 5.0874 5.9422 5.9422 6.6355 6.6355 6.8806 6.8806 7.7295 7.7295 7.9380 7.9380 8.2668 8.2668 8.6077 8.6077 8.6236 8.6236 9.2170 9.2170 9.5416 9.5416 10.1208 10.1208 10.4255 10.4255 k = 0.3593 0.6274 0.1921 ( 4698 PWs) bands (ev): 0.1233 0.1233 1.5410 1.5410 4.6917 4.6917 5.1470 5.1470 5.9654 5.9654 6.6452 6.6452 6.8746 6.8746 7.7917 7.7917 7.9369 7.9369 8.2463 8.2463 8.5616 8.5616 8.5792 8.5792 9.1730 9.1730 9.5646 9.5646 10.1582 10.1582 10.4474 10.4474 k = 0.3551 0.6201 0.2068 ( 4706 PWs) bands (ev): 0.1257 0.1257 1.4915 1.4915 4.6935 4.6935 5.2097 5.2097 5.9786 5.9786 6.6646 6.6646 6.8674 6.8674 7.8499 7.8499 7.9362 7.9362 8.2293 8.2293 8.5051 8.5051 8.5471 8.5471 9.1258 9.1258 9.5821 9.5821 10.1989 10.1989 10.4654 10.4654 k = 0.3509 0.6127 0.2216 ( 4704 PWs) bands (ev): 0.1284 0.1284 1.4434 1.4434 4.6961 4.6961 5.2751 5.2751 5.9824 5.9824 6.6929 6.6929 6.8592 6.8592 7.8996 7.8996 7.9395 7.9395 8.2172 8.2172 8.4498 8.4498 8.5160 8.5160 9.0757 9.0757 9.5936 9.5936 10.2427 10.2427 10.4816 10.4816 k = 0.3467 0.6054 0.2364 ( 4711 PWs) bands (ev): 0.1316 0.1316 1.3966 1.3966 4.6996 4.6996 5.3429 5.3429 5.9779 5.9779 6.7284 6.7284 6.8500 6.8500 7.9211 7.9211 7.9640 7.9640 8.2123 8.2123 8.3962 8.3962 8.4857 8.4857 9.0233 9.0233 9.5987 9.5987 10.2897 10.2897 10.4974 10.4974 k = 0.3425 0.5981 0.2512 ( 4718 PWs) bands (ev): 0.1355 0.1355 1.3511 1.3511 4.7039 4.7039 5.4129 5.4129 5.9666 5.9666 6.7691 6.7691 6.8398 6.8398 7.9234 7.9234 7.9981 7.9981 8.2180 8.2180 8.3445 8.3445 8.4565 8.4565 8.9689 8.9689 9.5973 9.5973 10.3391 10.3391 10.5143 10.5143 k = 0.3383 0.5907 0.2659 ( 4714 PWs) bands (ev): 0.1400 0.1400 1.3068 1.3068 4.7091 4.7091 5.4848 5.4848 5.9500 5.9500 6.8124 6.8124 6.8297 6.8297 7.9235 7.9235 8.0222 8.0222 8.2370 8.2370 8.2946 8.2946 8.4285 8.4285 8.9132 8.9132 9.5896 9.5896 10.3903 10.3903 10.5331 10.5331 k = 0.3341 0.5834 0.2807 ( 4714 PWs) bands (ev): 0.1454 0.1454 1.2638 1.2638 4.7153 4.7153 5.5582 5.5582 5.9290 5.9290 6.8159 6.8159 6.8604 6.8604 7.9242 7.9242 8.0347 8.0347 8.2453 8.2453 8.2698 8.2698 8.4021 8.4021 8.8566 8.8566 9.5760 9.5760 10.4421 10.4421 10.5541 10.5541 k = 0.3299 0.5760 0.2955 ( 4716 PWs) bands (ev): 0.1518 0.1518 1.2221 1.2221 4.7225 4.7225 5.6328 5.6328 5.9046 5.9046 6.8036 6.8036 6.9068 6.9068 7.9262 7.9262 8.0393 8.0393 8.1992 8.1992 8.3090 8.3090 8.3783 8.3783 8.7997 8.7997 9.5569 9.5569 10.4930 10.4930 10.5777 10.5777 k = 0.3257 0.5687 0.3103 ( 4718 PWs) bands (ev): 0.1593 0.1593 1.1815 1.1815 4.7308 4.7308 5.7083 5.7083 5.8774 5.8774 6.7906 6.7906 6.9527 6.9527 7.9300 7.9300 8.0401 8.0401 8.1542 8.1542 8.3393 8.3393 8.3705 8.3705 8.7429 8.7429 9.5328 9.5328 10.5414 10.5414 10.6038 10.6038 k = 0.3215 0.5613 0.3250 ( 4720 PWs) bands (ev): 0.1679 0.1679 1.1420 1.1420 4.7403 4.7403 5.7839 5.7839 5.8480 5.8480 6.7772 6.7772 6.9974 6.9974 7.9356 7.9356 8.0395 8.0395 8.1108 8.1108 8.3261 8.3261 8.4105 8.4105 8.6867 8.6867 9.5045 9.5045 10.5850 10.5850 10.6325 10.6325 k = 0.3173 0.5540 0.3398 ( 4715 PWs) bands (ev): 0.1778 0.1778 1.1035 1.1035 4.7509 4.7509 5.8143 5.8143 5.8617 5.8617 6.7635 6.7635 7.0401 7.0401 7.9431 7.9431 8.0382 8.0382 8.0700 8.0700 8.3074 8.3074 8.4590 8.4590 8.6316 8.6316 9.4726 9.4726 10.6220 10.6220 10.6633 10.6633 k = 0.3131 0.5467 0.3546 ( 4717 PWs) bands (ev): 0.1891 0.1891 1.0660 1.0660 4.7627 4.7627 5.7808 5.7808 5.9370 5.9370 6.7499 6.7499 7.0806 7.0806 7.9519 7.9519 8.0209 8.0209 8.0482 8.0482 8.2900 8.2900 8.5081 8.5081 8.5780 8.5780 9.4378 9.4378 10.6509 10.6509 10.6956 10.6956 k = 0.3089 0.5393 0.3694 ( 4713 PWs) bands (ev): 0.2018 0.2018 1.0294 1.0294 4.7759 4.7759 5.7448 5.7448 6.0119 6.0119 6.7363 6.7363 7.1188 7.1188 7.9611 7.9611 7.9829 7.9829 8.0512 8.0512 8.2750 8.2750 8.5253 8.5253 8.5577 8.5577 9.4007 9.4007 10.6709 10.6709 10.7285 10.7285 k = 0.3047 0.5320 0.3841 ( 4707 PWs) bands (ev): 0.2159 0.2159 0.9936 0.9936 4.7904 4.7904 5.7069 5.7069 6.0857 6.0857 6.7230 6.7230 7.1549 7.1549 7.9434 7.9434 7.9703 7.9703 8.0598 8.0598 8.2625 8.2625 8.4759 8.4759 8.6047 8.6047 9.3622 9.3622 10.6819 10.6819 10.7620 10.7620 k = 0.3005 0.5246 0.3989 ( 4709 PWs) bands (ev): 0.2316 0.2316 0.9585 0.9585 4.8064 4.8064 5.6673 5.6673 6.1577 6.1577 6.7101 6.7101 7.1890 7.1890 7.9047 7.9047 7.9781 7.9781 8.0724 8.0724 8.2527 8.2527 8.4286 8.4286 8.6503 8.6503 9.3229 9.3229 10.6851 10.6851 10.7955 10.7955 k = 0.2963 0.5173 0.4137 ( 4710 PWs) bands (ev): 0.2489 0.2489 0.9239 0.9239 4.8239 4.8239 5.6261 5.6261 6.2272 6.2272 6.6979 6.6979 7.2215 7.2215 7.8667 7.8667 7.9851 7.9851 8.0880 8.0880 8.2459 8.2459 8.3838 8.3838 8.6936 8.6936 9.2837 9.2837 10.6826 10.6826 10.8284 10.8284 k = 0.2920 0.5100 0.4284 ( 4708 PWs) bands (ev): 0.2678 0.2678 0.8899 0.8899 4.8430 4.8430 5.5834 5.5834 6.2937 6.2937 6.6863 6.6863 7.2529 7.2529 7.8296 7.8296 7.9914 7.9914 8.1052 8.1052 8.2419 8.2419 8.3418 8.3418 8.7341 8.7341 9.2451 9.2451 10.6770 10.6770 10.8598 10.8598 k = 0.2878 0.5026 0.4432 ( 4710 PWs) bands (ev): 0.2884 0.2884 0.8562 0.8562 4.8637 4.8637 5.5395 5.5395 6.3563 6.3563 6.6757 6.6757 7.2836 7.2836 7.7936 7.7936 7.9975 7.9975 8.1227 8.1227 8.2406 8.2406 8.3026 8.3026 8.7714 8.7714 9.2080 9.2080 10.6709 10.6709 10.8887 10.8887 k = 0.2836 0.4953 0.4580 ( 4718 PWs) bands (ev): 0.3106 0.3106 0.8227 0.8227 4.8863 4.8863 5.4946 5.4946 6.4144 6.4144 6.6661 6.6661 7.3138 7.3138 7.7589 7.7589 8.0038 8.0038 8.1394 8.1394 8.2413 8.2413 8.2667 8.2667 8.8050 8.8050 9.1730 9.1730 10.6664 10.6664 10.9139 10.9139 k = 0.2794 0.4879 0.4728 ( 4722 PWs) bands (ev): 0.3346 0.3346 0.7894 0.7894 4.9106 4.9106 5.4491 5.4491 6.4672 6.4672 6.6576 6.6576 7.3439 7.3439 7.7257 7.7257 8.0106 8.0106 8.1546 8.1546 8.2317 8.2317 8.2454 8.2454 8.8349 8.8349 9.1405 9.1405 10.6653 10.6653 10.9340 10.9340 k = 0.2752 0.4806 0.4875 ( 4716 PWs) bands (ev): 0.3602 0.3602 0.7560 0.7560 4.9369 4.9369 5.4031 5.4031 6.5139 6.5139 6.6504 6.6504 7.3739 7.3739 7.6943 7.6943 8.0181 8.0181 8.1680 8.1680 8.2023 8.2023 8.2474 8.2474 8.8611 8.8611 9.1111 9.1111 10.6692 10.6692 10.9477 10.9477 k = 0.2710 0.4732 0.5023 ( 4713 PWs) bands (ev): 0.3875 0.3875 0.7225 0.7225 4.9651 4.9651 5.3571 5.3571 6.5538 6.5538 6.6445 6.6445 7.4038 7.4038 7.6648 7.6648 8.0265 8.0265 8.1717 8.1717 8.1834 8.1834 8.2492 8.2492 8.8839 8.8839 9.0846 9.0846 10.6790 10.6790 10.9534 10.9534 k = 0.2668 0.4659 0.5171 ( 4711 PWs) bands (ev): 0.4165 0.4165 0.6888 0.6888 4.9954 4.9954 5.3114 5.3114 6.5862 6.5862 6.6401 6.6401 7.4335 7.4335 7.6373 7.6373 8.0357 8.0357 8.1490 8.1490 8.1925 8.1925 8.2493 8.2493 8.9040 8.9040 9.0609 9.0609 10.6955 10.6955 10.9500 10.9500 k = 0.2626 0.4586 0.5319 ( 4713 PWs) bands (ev): 0.4472 0.4472 0.6547 0.6547 5.0278 5.0278 5.2663 5.2663 6.6107 6.6107 6.6373 6.6373 7.4627 7.4627 7.6116 7.6116 8.0458 8.0458 8.1275 8.1275 8.2023 8.2023 8.2471 8.2471 8.9223 8.9223 9.0393 9.0393 10.7191 10.7191 10.9364 10.9364 k = 0.2584 0.4512 0.5466 ( 4712 PWs) bands (ev): 0.4795 0.4795 0.6201 0.6201 5.0624 5.0624 5.2222 5.2222 6.6270 6.6270 6.6362 6.6362 7.4910 7.4910 7.5875 7.5875 8.0567 8.0567 8.1087 8.1087 8.2114 8.2114 8.2424 8.2424 8.9402 8.9402 9.0189 9.0189 10.7500 10.7500 10.9120 10.9120 k = 0.2542 0.4439 0.5614 ( 4706 PWs) bands (ev): 0.5135 0.5135 0.5849 0.5849 5.0992 5.0992 5.1794 5.1794 6.6345 6.6345 6.6375 6.6375 7.5176 7.5176 7.5645 7.5645 8.0682 8.0682 8.0927 8.0927 8.2199 8.2199 8.2358 8.2358 8.9587 8.9587 8.9987 8.9987 10.7881 10.7881 10.8773 10.8773 k = 0.2500 0.4365 0.5762 ( 4696 PWs) bands (ev): 0.5490 0.5490 0.5490 0.5490 5.1382 5.1382 5.1383 5.1383 6.6373 6.6373 6.6375 6.6375 7.5417 7.5417 7.5419 7.5419 8.0796 8.0796 8.0800 8.0800 8.2279 8.2279 8.2281 8.2281 8.9779 8.9779 8.9789 8.9789 10.8331 10.8331 10.8331 10.8331 k = 0.2500 0.4365 0.5762 ( 4696 PWs) bands (ev): 0.5490 0.5490 0.5490 0.5490 5.1382 5.1382 5.1383 5.1383 6.6373 6.6373 6.6375 6.6375 7.5417 7.5417 7.5419 7.5419 8.0796 8.0796 8.0800 8.0800 8.2279 8.2279 8.2281 8.2281 8.9779 8.9779 8.9789 8.9789 10.8331 10.8331 10.8331 10.8331 k = 0.2396 0.4425 0.5642 ( 4704 PWs) bands (ev): 0.5488 0.5488 0.5489 0.5489 5.1388 5.1388 5.1400 5.1400 6.6351 6.6351 6.6361 6.6361 7.5429 7.5429 7.5431 7.5431 8.0788 8.0788 8.0800 8.0800 8.2277 8.2277 8.2288 8.2288 8.9779 8.9779 8.9790 8.9790 10.8307 10.8307 10.8327 10.8327 k = 0.2292 0.4485 0.5522 ( 4710 PWs) bands (ev): 0.5483 0.5483 0.5485 0.5485 5.1416 5.1416 5.1440 5.1440 6.6292 6.6292 6.6312 6.6312 7.5464 7.5464 7.5466 7.5466 8.0772 8.0772 8.0795 8.0795 8.2279 8.2279 8.2302 8.2302 8.9780 8.9780 8.9791 8.9791 10.8256 10.8256 10.8294 10.8294 k = 0.2188 0.4544 0.5402 ( 4714 PWs) bands (ev): 0.5476 0.5476 0.5479 0.5479 5.1466 5.1466 5.1501 5.1501 6.6198 6.6198 6.6228 6.6228 7.5520 7.5520 7.5524 7.5524 8.0751 8.0751 8.0784 8.0784 8.2287 8.2287 8.2319 8.2319 8.9782 8.9782 8.9793 8.9793 10.8178 10.8178 10.8234 10.8234 k = 0.2083 0.4604 0.5282 ( 4712 PWs) bands (ev): 0.5466 0.5466 0.5470 0.5470 5.1538 5.1538 5.1585 5.1585 6.6070 6.6070 6.6110 6.6110 7.5597 7.5597 7.5601 7.5601 8.0728 8.0728 8.0768 8.0768 8.2299 8.2299 8.2340 8.2340 8.9785 8.9785 8.9795 8.9795 10.8074 10.8074 10.8148 10.8148 k = 0.1979 0.4664 0.5162 ( 4714 PWs) bands (ev): 0.5454 0.5454 0.5458 0.5458 5.1631 5.1631 5.1690 5.1690 6.5910 6.5910 6.5960 6.5960 7.5690 7.5690 7.5695 7.5695 8.0704 8.0704 8.0751 8.0751 8.2315 8.2315 8.2363 8.2363 8.9788 8.9788 8.9799 8.9799 10.7947 10.7947 10.8036 10.8036 k = 0.1875 0.4723 0.5042 ( 4708 PWs) bands (ev): 0.5440 0.5440 0.5445 0.5445 5.1746 5.1746 5.1815 5.1815 6.5721 6.5721 6.5780 6.5780 7.5798 7.5798 7.5803 7.5803 8.0682 8.0682 8.0735 8.0735 8.2335 8.2335 8.2388 8.2388 8.9793 8.9793 8.9803 8.9803 10.7799 10.7799 10.7901 10.7901 k = 0.1771 0.4783 0.4922 ( 4706 PWs) bands (ev): 0.5424 0.5424 0.5429 0.5429 5.1881 5.1881 5.1960 5.1960 6.5505 6.5505 6.5573 6.5573 7.5917 7.5917 7.5922 7.5922 8.0665 8.0665 8.0722 8.0722 8.2357 8.2357 8.2414 8.2414 8.9799 8.9799 8.9809 8.9809 10.7633 10.7633 10.7745 10.7745 k = 0.1667 0.4843 0.4802 ( 4718 PWs) bands (ev): 0.5406 0.5406 0.5412 0.5412 5.2035 5.2035 5.2124 5.2124 6.5263 6.5263 6.5339 6.5339 7.6042 7.6042 7.6047 7.6047 8.0655 8.0655 8.0714 8.0714 8.2381 8.2381 8.2440 8.2440 8.9807 8.9807 8.9817 8.9817 10.7451 10.7451 10.7572 10.7572 k = 0.1562 0.4902 0.4682 ( 4716 PWs) bands (ev): 0.5387 0.5387 0.5393 0.5393 5.2208 5.2208 5.2305 5.2305 6.4999 6.4999 6.5084 6.5084 7.6172 7.6172 7.6177 7.6177 8.0653 8.0653 8.0713 8.0713 8.2407 8.2407 8.2467 8.2467 8.9818 8.9818 8.9827 8.9827 10.7256 10.7256 10.7384 10.7384 k = 0.1458 0.4962 0.4562 ( 4722 PWs) bands (ev): 0.5367 0.5367 0.5373 0.5373 5.2398 5.2398 5.2503 5.2503 6.4716 6.4716 6.4808 6.4808 7.6302 7.6302 7.6307 7.6307 8.0661 8.0661 8.0720 8.0720 8.2434 8.2434 8.2494 8.2494 8.9832 8.9832 8.9841 8.9841 10.7051 10.7051 10.7184 10.7184 k = 0.1354 0.5022 0.4441 ( 4722 PWs) bands (ev): 0.5346 0.5346 0.5353 0.5353 5.2603 5.2603 5.2715 5.2715 6.4417 6.4417 6.4515 6.4515 7.6430 7.6430 7.6435 7.6435 8.0677 8.0677 8.0735 8.0735 8.2462 8.2462 8.2520 8.2520 8.9850 8.9850 8.9860 8.9860 10.6839 10.6839 10.6973 10.6973 k = 0.1250 0.5081 0.4321 ( 4720 PWs) bands (ev): 0.5325 0.5325 0.5332 0.5332 5.2823 5.2823 5.2940 5.2940 6.4105 6.4105 6.4208 6.4208 7.6555 7.6555 7.6560 7.6560 8.0703 8.0703 8.0758 8.0758 8.2489 8.2489 8.2544 8.2544 8.9875 8.9875 8.9884 8.9884 10.6621 10.6621 10.6756 10.6756 k = 0.1146 0.5141 0.4201 ( 4720 PWs) bands (ev): 0.5304 0.5304 0.5311 0.5311 5.3054 5.3054 5.3175 5.3175 6.3784 6.3784 6.3891 6.3891 7.6674 7.6674 7.6678 7.6678 8.0736 8.0736 8.0788 8.0788 8.2516 8.2516 8.2567 8.2567 8.9906 8.9906 8.9914 8.9914 10.6400 10.6400 10.6533 10.6533 k = 0.1042 0.5200 0.4081 ( 4718 PWs) bands (ev): 0.5284 0.5284 0.5290 0.5290 5.3295 5.3295 5.3419 5.3419 6.3457 6.3457 6.3567 6.3567 7.6786 7.6786 7.6790 7.6790 8.0775 8.0775 8.0823 8.0823 8.2541 8.2541 8.2588 8.2588 8.9944 8.9944 8.9952 8.9952 10.6178 10.6178 10.6307 10.6307 k = 0.0938 0.5260 0.3961 ( 4718 PWs) bands (ev): 0.5264 0.5264 0.5270 0.5270 5.3542 5.3542 5.3667 5.3667 6.3129 6.3129 6.3241 6.3241 7.6890 7.6890 7.6893 7.6893 8.0819 8.0819 8.0862 8.0862 8.2563 8.2563 8.2605 8.2605 8.9990 8.9990 8.9998 8.9998 10.5958 10.5958 10.6081 10.6081 k = 0.0833 0.5320 0.3841 ( 4718 PWs) bands (ev): 0.5246 0.5246 0.5251 0.5251 5.3793 5.3793 5.3916 5.3916 6.2805 6.2805 6.2916 6.2916 7.6985 7.6985 7.6988 7.6988 8.0865 8.0865 8.0904 8.0904 8.2581 8.2581 8.2618 8.2618 9.0043 9.0043 9.0050 9.0050 10.5742 10.5742 10.5859 10.5859 k = 0.0729 0.5379 0.3721 ( 4718 PWs) bands (ev): 0.5229 0.5229 0.5234 0.5234 5.4042 5.4042 5.4162 5.4162 6.2490 6.2490 6.2600 6.2600 7.7071 7.7071 7.7074 7.7074 8.0912 8.0912 8.0945 8.0945 8.2594 8.2594 8.2626 8.2626 9.0102 9.0102 9.0109 9.0109 10.5536 10.5536 10.5643 10.5643 k = 0.0625 0.5439 0.3601 ( 4716 PWs) bands (ev): 0.5213 0.5213 0.5218 0.5218 5.4284 5.4284 5.4398 5.4398 6.2192 6.2192 6.2296 6.2296 7.7148 7.7148 7.7150 7.7150 8.0958 8.0958 8.0986 8.0986 8.2603 8.2603 8.2630 8.2630 9.0164 9.0164 9.0171 9.0171 10.5342 10.5342 10.5438 10.5438 k = 0.0521 0.5499 0.3481 ( 4710 PWs) bands (ev): 0.5200 0.5200 0.5204 0.5204 5.4514 5.4514 5.4618 5.4618 6.1918 6.1918 6.2014 6.2014 7.7214 7.7214 7.7216 7.7216 8.1000 8.1000 8.1023 8.1023 8.2608 8.2608 8.2629 8.2629 9.0226 9.0226 9.0233 9.0233 10.5167 10.5167 10.5250 10.5250 k = 0.0417 0.5558 0.3361 ( 4708 PWs) bands (ev): 0.5189 0.5189 0.5192 0.5192 5.4723 5.4723 5.4813 5.4813 6.1676 6.1676 6.1760 6.1760 7.7269 7.7269 7.7271 7.7271 8.1038 8.1038 8.1056 8.1056 8.2609 8.2609 8.2626 8.2626 9.0285 9.0285 9.0292 9.0292 10.5016 10.5016 10.5084 10.5084 k = 0.0312 0.5618 0.3241 ( 4704 PWs) bands (ev): 0.5180 0.5180 0.5183 0.5183 5.4903 5.4903 5.4976 5.4976 6.1477 6.1477 6.1545 6.1545 7.7313 7.7313 7.7315 7.7315 8.1070 8.1070 8.1083 8.1083 8.2608 8.2608 8.2620 8.2620 9.0337 9.0337 9.0343 9.0343 10.4893 10.4893 10.4946 10.4946 k = 0.0208 0.5678 0.3121 ( 4710 PWs) bands (ev): 0.5174 0.5174 0.5176 0.5176 5.5046 5.5046 5.5097 5.5097 6.1330 6.1330 6.1378 6.1378 7.7345 7.7345 7.7346 7.7346 8.1095 8.1095 8.1103 8.1103 8.2606 8.2606 8.2614 8.2614 9.0377 9.0377 9.0383 9.0383 10.4804 10.4804 10.4840 10.4840 k = 0.0104 0.5737 0.3001 ( 4710 PWs) bands (ev): 0.5170 0.5170 0.5171 0.5171 5.5141 5.5141 5.5168 5.5168 6.1243 6.1243 6.1268 6.1268 7.7364 7.7364 7.7365 7.7365 8.1111 8.1111 8.1115 8.1115 8.2605 8.2605 8.2609 8.2609 9.0403 9.0403 9.0409 9.0409 10.4753 10.4753 10.4771 10.4771 k = 0.0000 0.5797 0.2881 ( 4710 PWs) bands (ev): 0.5169 0.5169 0.5170 0.5170 5.5182 5.5182 5.5183 5.5183 6.1221 6.1221 6.1222 6.1222 7.7371 7.7371 7.7371 7.7371 8.1117 8.1117 8.1118 8.1118 8.2606 8.2606 8.2607 8.2607 9.0412 9.0412 9.0417 9.0417 10.4742 10.4742 10.4742 10.4742 k = 0.0000 0.5797 0.2881 ( 4710 PWs) bands (ev): 0.5169 0.5169 0.5170 0.5170 5.5182 5.5182 5.5183 5.5183 6.1221 6.1221 6.1222 6.1222 7.7371 7.7371 7.7371 7.7371 8.1117 8.1117 8.1118 8.1118 8.2606 8.2606 8.2607 8.2607 9.0412 9.0412 9.0417 9.0417 10.4742 10.4742 10.4742 10.4742 k =-0.0134 0.5751 0.2974 ( 4708 PWs) bands (ev): 0.4888 0.4888 0.5468 0.5468 5.4969 5.4969 5.5339 5.5339 6.0757 6.0757 6.1731 6.1731 7.6947 7.6947 7.7781 7.7781 8.1065 8.1065 8.1144 8.1144 8.2567 8.2567 8.2704 8.2704 8.9738 8.9738 9.1104 9.1104 10.4438 10.4438 10.5053 10.5053 k =-0.0267 0.5705 0.3067 ( 4704 PWs) bands (ev): 0.4623 0.4623 0.5785 0.5785 5.4716 5.4716 5.5418 5.5418 6.0365 6.0365 6.2264 6.2264 7.6517 7.6517 7.8168 7.8168 8.0987 8.0987 8.1147 8.1147 8.2580 8.2580 8.2864 8.2864 8.9086 8.9086 9.1797 9.1797 10.4143 10.4143 10.5365 10.5365 k =-0.0401 0.5658 0.3160 ( 4706 PWs) bands (ev): 0.4375 0.4375 0.6120 0.6120 5.4433 5.4433 5.5396 5.5396 6.0073 6.0073 6.2801 6.2801 7.6086 7.6086 7.8525 7.8525 8.0885 8.0885 8.1132 8.1132 8.2638 8.2638 8.3087 8.3087 8.8467 8.8467 9.2486 9.2486 10.3863 10.3863 10.5673 10.5673 k =-0.0534 0.5612 0.3253 ( 4703 PWs) bands (ev): 0.4142 0.4142 0.6473 0.6473 5.4129 5.4129 5.5259 5.5259 5.9901 5.9901 6.3327 6.3327 7.5659 7.5659 7.8841 7.8841 8.0759 8.0759 8.1105 8.1105 8.2735 8.2735 8.3375 8.3375 8.7894 8.7894 9.3165 9.3165 10.3600 10.3600 10.5968 10.5968 k =-0.0668 0.5566 0.3346 ( 4706 PWs) bands (ev): 0.3924 0.3924 0.6846 0.6846 5.3809 5.3809 5.5007 5.5007 5.9854 5.9854 6.3826 6.3826 7.5240 7.5240 7.9107 7.9107 8.0610 8.0610 8.1076 8.1076 8.2863 8.2863 8.3725 8.3725 8.7377 8.7377 9.3825 9.3825 10.3356 10.3356 10.6240 10.6240 k =-0.0801 0.5520 0.3439 ( 4706 PWs) bands (ev): 0.3720 0.3720 0.7237 0.7237 5.3478 5.3478 5.4658 5.4658 5.9916 5.9916 6.4285 6.4285 7.4832 7.4832 7.9311 7.9311 8.0438 8.0438 8.1056 8.1056 8.3019 8.3019 8.4133 8.4133 8.6927 8.6927 9.4463 9.4463 10.3134 10.3134 10.6472 10.6472 k =-0.0935 0.5474 0.3531 ( 4704 PWs) bands (ev): 0.3530 0.3530 0.7648 0.7648 5.3139 5.3139 5.4240 5.4240 6.0065 6.0065 6.4690 6.4690 7.4438 7.4438 7.9442 7.9442 8.0248 8.0248 8.1059 8.1059 8.3199 8.3199 8.4593 8.4593 8.6552 8.6552 9.5072 9.5072 10.2937 10.2937 10.6639 10.6639 k =-0.1068 0.5428 0.3624 ( 4709 PWs) bands (ev): 0.3352 0.3352 0.8079 0.8079 5.2794 5.2794 5.3776 5.3776 6.0280 6.0280 6.5025 6.5025 7.4061 7.4061 7.9490 7.9490 8.0043 8.0043 8.1097 8.1097 8.3400 8.3400 8.5096 8.5096 8.6257 8.6257 9.5650 9.5650 10.2767 10.2767 10.6680 10.6680 k =-0.1202 0.5381 0.3717 ( 4709 PWs) bands (ev): 0.3185 0.3185 0.8529 0.8529 5.2445 5.2445 5.3289 5.3289 6.0543 6.0543 6.5278 6.5278 7.3703 7.3703 7.9453 7.9453 7.9835 7.9835 8.1176 8.1176 8.3621 8.3621 8.5633 8.5633 8.6044 8.6044 9.6192 9.6192 10.2627 10.2627 10.6468 10.6468 k =-0.1335 0.5335 0.3810 ( 4716 PWs) bands (ev): 0.3030 0.3030 0.8999 0.8999 5.2093 5.2093 5.2793 5.2793 6.0842 6.0842 6.5434 6.5434 7.3365 7.3365 7.9339 7.9339 7.9635 7.9635 8.1291 8.1291 8.3861 8.3861 8.5908 8.5908 8.6197 8.6197 9.6697 9.6697 10.2520 10.2520 10.5903 10.5903 k =-0.1469 0.5289 0.3903 ( 4711 PWs) bands (ev): 0.2884 0.2884 0.9488 0.9488 5.1739 5.1739 5.2299 5.2299 6.1170 6.1170 6.5486 6.5486 7.3047 7.3047 7.9157 7.9157 7.9453 7.9453 8.1434 8.1434 8.4120 8.4120 8.5850 8.5850 8.6773 8.6773 9.7161 9.7161 10.2449 10.2449 10.5123 10.5123 k =-0.1603 0.5243 0.3996 ( 4714 PWs) bands (ev): 0.2747 0.2747 0.9997 0.9997 5.1385 5.1385 5.1816 5.1816 6.1521 6.1521 6.5427 6.5427 7.2747 7.2747 7.8918 7.8918 7.9300 7.9300 8.1598 8.1598 8.4398 8.4398 8.5862 8.5862 8.7355 8.7355 9.7582 9.7582 10.2417 10.2417 10.4269 10.4269 k =-0.1736 0.5197 0.4089 ( 4714 PWs) bands (ev): 0.2618 0.2618 1.0525 1.0525 5.1028 5.1028 5.1353 5.1353 6.1890 6.1890 6.5256 6.5256 7.2462 7.2462 7.8629 7.8629 7.9183 7.9183 8.1775 8.1775 8.4696 8.4696 8.5937 8.5937 8.7935 8.7935 9.7960 9.7960 10.2426 10.2426 10.3396 10.3396 k =-0.1870 0.5150 0.4182 ( 4704 PWs) bands (ev): 0.2495 0.2495 1.1073 1.1073 5.0667 5.0667 5.0917 5.0917 6.2277 6.2277 6.4979 6.4979 7.2188 7.2188 7.8294 7.8294 7.9104 7.9104 8.1965 8.1965 8.5013 8.5013 8.6071 8.6071 8.8504 8.8504 9.8293 9.8293 10.2456 10.2456 10.2545 10.2545 k =-0.2003 0.5104 0.4275 ( 4706 PWs) bands (ev): 0.2379 0.2379 1.1639 1.1639 5.0298 5.0298 5.0516 5.0516 6.2677 6.2677 6.4604 6.4604 7.1921 7.1921 7.7918 7.7918 7.9059 7.9059 8.2163 8.2163 8.5350 8.5350 8.6259 8.6259 8.9054 8.9054 9.8579 9.8579 10.1661 10.1661 10.2576 10.2576 k =-0.2137 0.5058 0.4368 ( 4704 PWs) bands (ev): 0.2267 0.2267 1.2225 1.2225 4.9923 4.9923 5.0151 5.0151 6.3089 6.3089 6.4145 6.4145 7.1658 7.1658 7.7504 7.7504 7.9044 7.9044 8.2368 8.2368 8.5702 8.5702 8.6499 8.6499 8.9578 8.9578 9.8815 9.8815 10.0824 10.0824 10.2706 10.2706 k =-0.2270 0.5012 0.4461 ( 4704 PWs) bands (ev): 0.2159 0.2159 1.2829 1.2829 4.9556 4.9556 4.9813 4.9813 6.3459 6.3459 6.3663 6.3663 7.1398 7.1398 7.7056 7.7056 7.9051 7.9051 8.2580 8.2580 8.6062 8.6062 8.6794 8.6794 9.0069 9.0069 9.8991 9.8991 10.0022 10.0022 10.2860 10.2860 k =-0.2404 0.4966 0.4554 ( 4700 PWs) bands (ev): 0.2054 0.2054 1.3450 1.3450 4.9205 4.9205 4.9494 4.9494 6.2984 6.2984 6.3972 6.3972 7.1140 7.1140 7.6578 7.6578 7.9074 7.9074 8.2796 8.2796 8.6415 8.6415 8.7148 8.7148 9.0523 9.0523 9.8985 9.8985 9.9385 9.9386 10.3016 10.3016 k =-0.2537 0.4920 0.4647 ( 4694 PWs) bands (ev): 0.1951 0.1951 1.4090 1.4090 4.8875 4.8875 4.9192 4.9192 6.2330 6.2330 6.4415 6.4415 7.0885 7.0885 7.6075 7.6075 7.9106 7.9106 8.3017 8.3017 8.6752 8.6752 8.7563 8.7563 9.0934 9.0934 9.8382 9.8382 9.9334 9.9334 10.3129 10.3129 k =-0.2671 0.4873 0.4740 ( 4699 PWs) bands (ev): 0.1848 0.1848 1.4747 1.4747 4.8570 4.8570 4.8904 4.8904 6.1625 6.1625 6.4868 6.4868 7.0635 7.0635 7.5552 7.5552 7.9143 7.9143 8.3240 8.3240 8.7066 8.7066 8.8031 8.8031 9.1299 9.1299 9.7679 9.7679 9.9380 9.9380 10.3142 10.3142 k =-0.2804 0.4827 0.4833 ( 4697 PWs) bands (ev): 0.1746 0.1746 1.5421 1.5421 4.8290 4.8290 4.8633 4.8633 6.0880 6.0880 6.5328 6.5328 7.0391 7.0391 7.5016 7.5016 7.9183 7.9183 8.3465 8.3465 8.7356 8.7356 8.8541 8.8541 9.1615 9.1615 9.7008 9.7008 9.9405 9.9405 10.3005 10.3005 k =-0.2938 0.4781 0.4926 ( 4700 PWs) bands (ev): 0.1643 0.1643 1.6110 1.6110 4.8035 4.8035 4.8377 4.8377 6.0100 6.0100 6.5791 6.5791 7.0155 7.0155 7.4472 7.4472 7.9223 7.9223 8.3689 8.3689 8.7619 8.7619 8.9076 8.9076 9.1882 9.1882 9.6387 9.6387 9.9406 9.9406 10.2708 10.2708 k =-0.3072 0.4735 0.5018 ( 4709 PWs) bands (ev): 0.1539 0.1539 1.6816 1.6816 4.7803 4.7803 4.8139 4.8139 5.9292 5.9292 6.6254 6.6254 6.9929 6.9929 7.3928 7.3928 7.9263 7.9263 8.3911 8.3911 8.7847 8.7847 8.9623 8.9623 9.2097 9.2097 9.5829 9.5829 9.9390 9.9390 10.2292 10.2292 k =-0.3205 0.4689 0.5111 ( 4705 PWs) bands (ev): 0.1432 0.1432 1.7537 1.7537 4.7594 4.7594 4.7920 4.7920 5.8457 5.8457 6.6712 6.6712 6.9714 6.9714 7.3392 7.3392 7.9303 7.9303 8.4130 8.4130 8.8028 8.8028 9.0166 9.0166 9.2262 9.2262 9.5349 9.5349 9.9362 9.9362 10.1825 10.1825 k =-0.3339 0.4642 0.5204 ( 4701 PWs) bands (ev): 0.1322 0.1322 1.8272 1.8272 4.7406 4.7406 4.7721 4.7721 5.7601 5.7601 6.7159 6.7159 6.9514 6.9514 7.2875 7.2875 7.9344 7.9344 8.4343 8.4343 8.8147 8.8147 9.0688 9.0688 9.2378 9.2378 9.4960 9.4960 9.9321 9.9321 10.1359 10.1359 k =-0.3472 0.4596 0.5297 ( 4699 PWs) bands (ev): 0.1209 0.1209 1.9021 1.9021 4.7236 4.7236 4.7542 4.7542 5.6726 5.6726 6.7586 6.7586 6.9329 6.9329 7.2388 7.2388 7.9386 7.9386 8.4547 8.4547 8.8191 8.8191 9.1171 9.1171 9.2449 9.2449 9.4676 9.4676 9.9248 9.9248 10.0935 10.0935 k =-0.3606 0.4550 0.5390 ( 4702 PWs) bands (ev): 0.1091 0.1091 1.9784 1.9784 4.7084 4.7084 4.7386 4.7386 5.5834 5.5834 6.7977 6.7977 6.9162 6.9162 7.1949 7.1949 7.9429 7.9429 8.4741 8.4741 8.8149 8.8149 9.1593 9.1593 9.2481 9.2481 9.4501 9.4501 9.9099 9.9099 10.0612 10.0612 k =-0.3739 0.4504 0.5483 ( 4700 PWs) bands (ev): 0.0969 0.0969 2.0559 2.0559 4.6947 4.6947 4.7250 4.7250 5.4928 5.4928 6.8309 6.8309 6.9016 6.9016 7.1584 7.1584 7.9474 7.9474 8.4922 8.4922 8.8020 8.8020 9.1930 9.1930 9.2483 9.2483 9.4433 9.4433 9.8822 9.8822 10.0453 10.0453 k =-0.3873 0.4458 0.5576 ( 4696 PWs) bands (ev): 0.0842 0.0842 2.1345 2.1345 4.6827 4.6827 4.7135 4.7135 5.4008 5.4008 6.8540 6.8540 6.8898 6.8898 7.1329 7.1329 7.9521 7.9521 8.5087 8.5087 8.7813 8.7813 9.2153 9.2153 9.2467 9.2467 9.4462 9.4462 9.8428 9.8428 10.0459 10.0460 k =-0.4006 0.4411 0.5669 ( 4695 PWs) bands (ev): 0.0710 0.0710 2.2143 2.2143 4.6721 4.6721 4.7038 4.7038 5.3078 5.3078 6.8625 6.8625 6.8819 6.8819 7.1223 7.1223 7.9570 7.9570 8.5234 8.5234 8.7544 8.7544 9.2236 9.2236 9.2443 9.2443 9.4576 9.4576 9.7976 9.7976 10.0587 10.0587 k =-0.4140 0.4365 0.5762 ( 4692 PWs) bands (ev): 0.0572 0.0572 2.2951 2.2951 4.6631 4.6631 4.6958 4.6958 5.2138 5.2138 6.8585 6.8585 6.8748 6.8748 7.1276 7.1276 7.9620 7.9620 8.5361 8.5361 8.7230 8.7230 9.2202 9.2202 9.2381 9.2381 9.4766 9.4766 9.7515 9.7515 10.0813 10.0816 k =-0.4140 0.4365 0.5762 ( 4692 PWs) bands (ev): 0.0572 0.0572 2.2951 2.2951 4.6631 4.6631 4.6958 4.6958 5.2138 5.2138 6.8585 6.8585 6.8748 6.8748 7.1276 7.1276 7.9620 7.9620 8.5361 8.5361 8.7230 8.7230 9.2202 9.2202 9.2381 9.2381 9.4766 9.4766 9.7515 9.7515 10.0813 10.0818 k =-0.4218 0.4229 0.5762 ( 4696 PWs) bands (ev): 0.0374 0.0374 2.4160 2.4160 4.6515 4.6515 4.6855 4.6855 5.0743 5.0743 6.8487 6.8487 6.8621 6.8621 7.1449 7.1449 7.9693 7.9693 8.5556 8.5556 8.6759 8.6759 9.2088 9.2088 9.2237 9.2237 9.5104 9.5104 9.6840 9.6840 10.1204 10.1285 k =-0.4296 0.4092 0.5762 ( 4700 PWs) bands (ev): 0.0194 0.0194 2.5384 2.5384 4.6410 4.6410 4.6763 4.6763 4.9349 4.9349 6.8395 6.8395 6.8503 6.8503 7.1608 7.1608 7.9762 7.9762 8.5798 8.5798 8.6323 8.6323 9.1974 9.1974 9.2099 9.2099 9.5434 9.5434 9.6184 9.6184 10.1595 10.1620 k =-0.4374 0.3956 0.5762 ( 4704 PWs) bands (ev): 0.0033 0.0033 2.6622 2.6622 4.6316 4.6316 4.6682 4.6682 4.7957 4.7957 6.8312 6.8312 6.8396 6.8396 7.1751 7.1751 7.9828 7.9828 8.5921 8.5921 8.6087 8.6087 9.1863 9.1863 9.1968 9.1968 9.5324 9.5324 9.5983 9.5983 10.1927 10.1929 k =-0.4453 0.3819 0.5762 ( 4684 PWs) bands (ev): -0.0109 -0.0109 2.7874 2.7874 4.6233 4.6233 4.6565 4.6565 4.6612 4.6612 6.8237 6.8237 6.8300 6.8300 7.1878 7.1878 7.9891 7.9891 8.5557 8.5557 8.6422 8.6422 9.1759 9.1759 9.1848 9.1848 9.4667 9.4667 9.6347 9.6347 10.2198 10.2201 k =-0.4531 0.3683 0.5762 ( 4692 PWs) bands (ev): -0.0232 -0.0232 2.9139 2.9139 4.5182 4.5182 4.6162 4.6162 4.6548 4.6548 6.8172 6.8172 6.8215 6.8215 7.1987 7.1987 7.9950 7.9950 8.5232 8.5232 8.6802 8.6802 9.1664 9.1664 9.1741 9.1741 9.3969 9.3969 9.6776 9.6776 10.2432 10.2433 k =-0.4609 0.3546 0.5762 ( 4696 PWs) bands (ev): -0.0336 -0.0336 3.0418 3.0418 4.3802 4.3802 4.6101 4.6101 4.6496 4.6496 6.8115 6.8115 6.8143 6.8143 7.2079 7.2079 8.0006 8.0006 8.4949 8.4949 8.7225 8.7225 9.1581 9.1581 9.1649 9.1649 9.3269 9.3269 9.7232 9.7232 10.2589 10.2589 k =-0.4687 0.3410 0.5762 ( 4696 PWs) bands (ev): -0.0422 -0.0422 3.1708 3.1708 4.2428 4.2428 4.6052 4.6052 4.6453 4.6453 6.8069 6.8069 6.8082 6.8082 7.2154 7.2154 8.0057 8.0057 8.4712 8.4712 8.7689 8.7689 9.1509 9.1509 9.1571 9.1571 9.2577 9.2577 9.7711 9.7711 10.2307 10.2307 k =-0.4765 0.3273 0.5762 ( 4704 PWs) bands (ev): -0.0488 -0.0488 3.3009 3.3009 4.1060 4.1060 4.6013 4.6013 4.6420 4.6420 6.8032 6.8032 6.8035 6.8035 7.2212 7.2212 8.0099 8.0099 8.4522 8.4522 8.8191 8.8191 9.1443 9.1443 9.1511 9.1511 9.1905 9.1905 9.8208 9.8208 10.1714 10.1714 k =-0.4844 0.3137 0.5762 ( 4704 PWs) bands (ev): -0.0536 -0.0536 3.4320 3.4320 3.9703 3.9703 4.5986 4.5986 4.6396 4.6396 6.8001 6.8001 6.8006 6.8006 7.2253 7.2253 8.0132 8.0132 8.4383 8.4383 8.8726 8.8726 9.1184 9.1184 9.1459 9.1459 9.1467 9.1467 9.8719 9.8719 10.1116 10.1116 k =-0.4922 0.3000 0.5762 ( 4696 PWs) bands (ev): -0.0564 -0.0564 3.5635 3.5635 3.8360 3.8360 4.5970 4.5970 4.6382 4.6382 6.7981 6.7981 6.7990 6.7990 7.2277 7.2277 8.0153 8.0153 8.4299 8.4299 8.9282 8.9282 9.0574 9.0574 9.1411 9.1411 9.1440 9.1440 9.9223 9.9223 10.0559 10.0559 k =-0.5000 0.2863 0.5762 ( 4712 PWs) bands (ev): -0.0574 -0.0574 3.6747 3.6747 3.7238 3.7238 4.5964 4.5964 4.6377 4.6377 6.7974 6.7974 6.7985 6.7985 7.2285 7.2285 8.0160 8.0160 8.4270 8.4270 8.9713 8.9713 9.0120 9.0120 9.1400 9.1400 9.1432 9.1432 9.9543 9.9543 10.0220 10.0220 k = 0.0000 0.0000 0.5762 ( 4728 PWs) bands (ev): -0.5396 -0.5396 3.1820 3.1820 3.8605 3.8605 4.4357 4.4357 6.6431 6.6431 6.6670 6.6670 6.9507 6.9507 7.0625 7.0625 7.5393 7.5393 7.7471 7.7471 8.1497 8.1497 8.5754 8.5754 9.8331 9.8331 9.9409 9.9409 10.0530 10.0530 10.6905 10.6905 k = 0.0083 0.0146 0.5762 ( 4732 PWs) bands (ev): -0.5384 -0.5384 3.1681 3.1681 3.8620 3.8620 4.4510 4.4510 6.6415 6.6415 6.6685 6.6685 6.9521 6.9521 7.0591 7.0591 7.5403 7.5403 7.7492 7.7492 8.1480 8.1480 8.5762 8.5762 9.8276 9.8276 9.9413 9.9413 10.0516 10.0516 10.6911 10.6911 k = 0.0167 0.0291 0.5762 ( 4718 PWs) bands (ev): -0.5347 -0.5347 3.1284 3.1284 3.8664 3.8664 4.4949 4.4949 6.6376 6.6376 6.6722 6.6722 6.9564 6.9564 7.0491 7.0491 7.5434 7.5434 7.7552 7.7552 8.1433 8.1433 8.5786 8.5786 9.8115 9.8115 9.9426 9.9426 10.0475 10.0475 10.6931 10.6931 k = 0.0250 0.0437 0.5762 ( 4726 PWs) bands (ev): -0.5286 -0.5286 3.0674 3.0674 3.8738 3.8738 4.5627 4.5627 6.6327 6.6327 6.6769 6.6769 6.9635 6.9635 7.0326 7.0326 7.5485 7.5485 7.7650 7.7650 8.1356 8.1356 8.5825 8.5825 9.7850 9.7850 9.9446 9.9446 10.0408 10.0408 10.6965 10.6965 k = 0.0333 0.0582 0.5762 ( 4718 PWs) bands (ev): -0.5201 -0.5201 2.9906 2.9906 3.8842 3.8842 4.6490 4.6490 6.6273 6.6273 6.6818 6.6818 6.9731 6.9731 7.0099 7.0099 7.5556 7.5556 7.7783 7.7783 8.1255 8.1255 8.5879 8.5879 9.7491 9.7491 9.9473 9.9473 10.0319 10.0319 10.7013 10.7013 k = 0.0417 0.0728 0.5762 ( 4714 PWs) bands (ev): -0.5092 -0.5092 2.9027 2.9027 3.8976 3.8976 4.7491 4.7491 6.6219 6.6219 6.6866 6.6866 6.9772 6.9772 6.9895 6.9895 7.5647 7.5647 7.7947 7.7947 8.1135 8.1135 8.5945 8.5945 9.7048 9.7048 9.9495 9.9495 10.0216 10.0216 10.7076 10.7076 k = 0.0500 0.0873 0.5762 ( 4724 PWs) bands (ev): -0.4958 -0.4958 2.8073 2.8073 3.9139 3.9139 4.8591 4.8591 6.6166 6.6166 6.6912 6.6912 6.9445 6.9445 7.0027 7.0027 7.5757 7.5757 7.8139 7.8139 8.1002 8.1002 8.6023 8.6023 9.6534 9.6534 9.9493 9.9493 10.0119 10.0119 10.7154 10.7154 k = 0.0583 0.1019 0.5762 ( 4728 PWs) bands (ev): -0.4800 -0.4800 2.7070 2.7070 3.9332 3.9332 4.9765 4.9765 6.6116 6.6116 6.6954 6.6954 6.9040 6.9040 7.0207 7.0207 7.5887 7.5887 7.8356 7.8356 8.0864 8.0864 8.6110 8.6110 9.5961 9.5961 9.9430 9.9430 10.0066 10.0066 10.7249 10.7249 k = 0.0667 0.1164 0.5762 ( 4720 PWs) bands (ev): -0.4617 -0.4617 2.6036 2.6036 3.9554 3.9554 5.0991 5.0991 6.6069 6.6069 6.6991 6.6991 6.8577 6.8577 7.0414 7.0414 7.6035 7.6035 7.8593 7.8593 8.0727 8.0727 8.6204 8.6204 9.5338 9.5338 9.9280 9.9280 10.0079 10.0079 10.7361 10.7361 k = 0.0750 0.1310 0.5762 ( 4716 PWs) bands (ev): -0.4410 -0.4410 2.4985 2.4985 3.9806 3.9806 5.2257 5.2257 6.6025 6.6025 6.7024 6.7024 6.8062 6.8062 7.0647 7.0647 7.6201 7.6201 7.8848 7.8848 8.0597 8.0597 8.6303 8.6303 9.4677 9.4677 9.9057 9.9057 10.0145 10.0145 10.7491 10.7491 k = 0.0833 0.1455 0.5762 ( 4718 PWs) bands (ev): -0.4179 -0.4179 2.3925 2.3925 4.0086 4.0086 5.3549 5.3549 6.5986 6.5986 6.7050 6.7050 6.7496 6.7496 7.0904 7.0904 7.6385 7.6385 7.9117 7.9117 8.0481 8.0481 8.6405 8.6405 9.3985 9.3985 9.8782 9.8782 10.0245 10.0245 10.7640 10.7640 k = 0.0917 0.1601 0.5762 ( 4714 PWs) bands (ev): -0.3924 -0.3924 2.2863 2.2863 4.0396 4.0396 5.4860 5.4860 6.5952 6.5952 6.6883 6.6883 6.7070 6.7070 7.1183 7.1183 7.6587 7.6587 7.9398 7.9398 8.0384 8.0384 8.6506 8.6506 9.3269 9.3269 9.8467 9.8467 10.0367 10.0367 10.7810 10.7810 k = 0.1000 0.1746 0.5762 ( 4730 PWs) bands (ev): -0.3644 -0.3644 2.1806 2.1806 4.0735 4.0735 5.6181 5.6181 6.5920 6.5920 6.6229 6.6229 6.7084 6.7084 7.1484 7.1484 7.6804 7.6804 7.9685 7.9685 8.0311 8.0311 8.6604 8.6604 9.2536 9.2536 9.8118 9.8118 10.0506 10.0506 10.8000 10.8000 k = 0.1083 0.1892 0.5762 ( 4722 PWs) bands (ev): -0.3340 -0.3340 2.0755 2.0755 4.1103 4.1103 5.7506 5.7506 6.5523 6.5523 6.5906 6.5906 6.7090 6.7090 7.1804 7.1804 7.7036 7.7036 7.9965 7.9965 8.0276 8.0276 8.6699 8.6699 9.1791 9.1791 9.7741 9.7741 10.0659 10.0659 10.8212 10.8212 k = 0.1167 0.2037 0.5762 ( 4722 PWs) bands (ev): -0.3012 -0.3012 1.9714 1.9714 4.1499 4.1499 5.8830 5.8830 6.4793 6.4793 6.5887 6.5887 6.7090 6.7090 7.2142 7.2142 7.7282 7.7282 8.0143 8.0143 8.0373 8.0373 8.6787 8.6787 9.1037 9.1037 9.7339 9.7339 10.0825 10.0825 10.8445 10.8445 k = 0.1250 0.2183 0.5762 ( 4718 PWs) bands (ev): -0.2660 -0.2660 1.8687 1.8687 4.1923 4.1923 6.0145 6.0145 6.4029 6.4029 6.5875 6.5875 6.7083 6.7083 7.2494 7.2494 7.7540 7.7540 8.0176 8.0176 8.0643 8.0643 8.6869 8.6869 9.0277 9.0277 9.6915 9.6915 10.1006 10.1006 10.8702 10.8702 k = 0.1333 0.2328 0.5762 ( 4724 PWs) bands (ev): -0.2283 -0.2283 1.7673 1.7673 4.2375 4.2375 6.1444 6.1444 6.3241 6.3241 6.5871 6.5871 6.7069 6.7069 7.2859 7.2859 7.7806 7.7806 8.0205 8.0205 8.0942 8.0942 8.6945 8.6945 8.9516 8.9516 9.6472 9.6472 10.1202 10.1202 10.8982 10.8982 k = 0.1417 0.2474 0.5762 ( 4732 PWs) bands (ev): -0.1883 -0.1883 1.6675 1.6675 4.2856 4.2856 6.2380 6.2380 6.2774 6.2774 6.5873 6.5873 6.7049 6.7049 7.3234 7.3234 7.8079 7.8079 8.0254 8.0254 8.1240 8.1240 8.7016 8.7016 8.8756 8.8756 9.6014 9.6014 10.1416 10.1416 10.9284 10.9284 k = 0.1500 0.2619 0.5762 ( 4728 PWs) bands (ev): -0.1458 -0.1458 1.5694 1.5694 4.3363 4.3363 6.1578 6.1578 6.4002 6.4002 6.5883 6.5883 6.7022 6.7022 7.3613 7.3613 7.8356 7.8356 8.0326 8.0326 8.1530 8.1530 8.7084 8.7084 8.8000 8.8000 9.5543 9.5543 10.1652 10.1652 10.9611 10.9611 k = 0.1583 0.2765 0.5762 ( 4720 PWs) bands (ev): -0.1010 -0.1010 1.4731 1.4731 4.3897 4.3897 6.0732 6.0732 6.5224 6.5224 6.5907 6.5907 6.6989 6.6989 7.3994 7.3994 7.8630 7.8630 8.0419 8.0419 8.1805 8.1805 8.7143 8.7143 8.7261 8.7261 9.5061 9.5061 10.1913 10.1913 10.9961 10.9961 k = 0.1667 0.2910 0.5762 ( 4716 PWs) bands (ev): -0.0537 -0.0537 1.3787 1.3787 4.4458 4.4458 5.9874 5.9874 6.5892 6.5892 6.6458 6.6458 6.6950 6.6950 7.4371 7.4371 7.8900 7.8900 8.0533 8.0533 8.2057 8.2057 8.6499 8.6499 8.7241 8.7241 9.4572 9.4572 10.2207 10.2207 11.0333 11.0333 k = 0.1750 0.3056 0.5762 ( 4718 PWs) bands (ev): -0.0041 -0.0041 1.2862 1.2862 4.5045 4.5045 5.9008 5.9008 6.5930 6.5930 6.6905 6.6905 6.7608 6.7608 7.4738 7.4738 7.9158 7.9158 8.0666 8.0666 8.2279 8.2279 8.5766 8.5766 8.7337 8.7337 9.4079 9.4079 10.2540 10.2540 11.0729 11.0729 k = 0.1833 0.3201 0.5762 ( 4722 PWs) bands (ev): 0.0479 0.0479 1.1957 1.1957 4.5657 4.5657 5.8139 5.8139 6.5964 6.5964 6.6857 6.6857 6.8726 6.8726 7.5086 7.5086 7.9402 7.9402 8.0816 8.0816 8.2462 8.2462 8.5045 8.5045 8.7458 8.7458 9.3582 9.3582 10.2920 10.2920 11.1147 11.1147 k = 0.1917 0.3347 0.5762 ( 4724 PWs) bands (ev): 0.1023 0.1023 1.1073 1.1073 4.6295 4.6295 5.7269 5.7269 6.6001 6.6001 6.6804 6.6804 6.9797 6.9797 7.5406 7.5406 7.9625 7.9625 8.0981 8.0981 8.2601 8.2601 8.4343 8.4343 8.7612 8.7612 9.3085 9.3085 10.3353 10.3353 11.1586 11.1586 k = 0.2000 0.3492 0.5762 ( 4720 PWs) bands (ev): 0.1591 0.1591 1.0210 1.0210 4.6956 4.6956 5.6401 5.6401 6.6044 6.6044 6.6748 6.6748 7.0818 7.0818 7.5686 7.5686 7.9825 7.9825 8.1158 8.1158 8.2690 8.2690 8.3666 8.3666 8.7805 8.7805 9.2589 9.2589 10.3849 10.3849 11.2045 11.2045 k = 0.2083 0.3638 0.5762 ( 4712 PWs) bands (ev): 0.2182 0.2182 0.9368 0.9368 4.7641 4.7641 5.5539 5.5539 6.6090 6.6090 6.6689 6.6689 7.1782 7.1782 7.5910 7.5910 8.0002 8.0002 8.1343 8.1343 8.2727 8.2727 8.3024 8.3024 8.8039 8.8039 9.2098 9.2098 10.4413 10.4413 11.2522 11.2522 k = 0.2167 0.3783 0.5762 ( 4712 PWs) bands (ev): 0.2797 0.2797 0.8548 0.8548 4.8348 4.8348 5.4684 5.4684 6.6141 6.6141 6.6627 6.6627 7.2683 7.2683 7.6057 7.6057 8.0157 8.0157 8.1533 8.1533 8.2426 8.2426 8.2717 8.2717 8.8316 8.8316 9.1613 9.1613 10.5049 10.5049 11.2505 11.2505 k = 0.2250 0.3929 0.5762 ( 4712 PWs) bands (ev): 0.3436 0.3436 0.7750 0.7750 4.9077 4.9077 5.3839 5.3839 6.6195 6.6195 6.6565 6.6565 7.3511 7.3511 7.6103 7.6103 8.0297 8.0297 8.1717 8.1717 8.1903 8.1903 8.2659 8.2659 8.8633 8.8633 9.1136 9.1136 10.5761 10.5761 11.1418 11.1418 k = 0.2333 0.4074 0.5762 ( 4716 PWs) bands (ev): 0.4097 0.4097 0.6974 0.6974 4.9827 4.9827 5.3006 5.3006 6.6252 6.6252 6.6501 6.6501 7.4255 7.4255 7.6023 7.6023 8.0436 8.0436 8.1432 8.1432 8.1926 8.1926 8.2563 8.2563 8.8985 8.8985 9.0671 9.0671 10.6547 10.6547 11.0348 11.0348 k = 0.2417 0.4220 0.5762 ( 4698 PWs) bands (ev): 0.4782 0.4782 0.6220 0.6220 5.0596 5.0596 5.2186 5.2186 6.6312 6.6312 6.6437 6.6437 7.4898 7.4898 7.5797 7.5797 8.0593 8.0593 8.1072 8.1072 8.2108 8.2108 8.2434 8.2434 8.9369 8.9369 9.0221 9.0221 10.7406 10.7406 10.9315 10.9315 k = 0.2500 0.4365 0.5762 ( 4696 PWs) bands (ev): 0.5490 0.5490 0.5490 0.5490 5.1382 5.1382 5.1383 5.1383 6.6373 6.6373 6.6375 6.6375 7.5417 7.5417 7.5419 7.5419 8.0796 8.0796 8.0800 8.0800 8.2279 8.2279 8.2281 8.2281 8.9779 8.9779 8.9789 8.9789 10.8331 10.8331 10.8331 10.8331 Writing output data file Zr2Si.save init_run : 0.16s CPU 1.04s WALL ( 1 calls) electrons : 206.27s CPU 211.12s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.23s WALL ( 1 calls) potinit : 0.01s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 206.26s CPU 211.12s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.03s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.05s WALL ( 309 calls) cegterg : 188.72s CPU 191.18s WALL ( 928 calls) Called by sum_band: Called by *egterg: h_psi : 120.64s CPU 122.53s WALL ( 17217 calls) s_psi : 4.45s CPU 4.34s WALL ( 17217 calls) g_psi : 0.30s CPU 0.31s WALL ( 15980 calls) cdiaghg : 60.78s CPU 61.88s WALL ( 16289 calls) cegterg:over : 5.75s CPU 5.65s WALL ( 15980 calls) cegterg:upda : 5.44s CPU 5.40s WALL ( 15980 calls) cegterg:last : 2.82s CPU 2.86s WALL ( 2373 calls) cdiaghg:chol : 3.25s CPU 3.39s WALL ( 16289 calls) cdiaghg:inve : 1.35s CPU 1.44s WALL ( 16289 calls) cdiaghg:para : 3.61s CPU 3.69s WALL ( 32578 calls) Called by h_psi: h_psi:vloc : 107.70s CPU 109.42s WALL ( 17217 calls) h_psi:vnl : 12.68s CPU 12.87s WALL ( 17217 calls) add_vuspsi : 6.32s CPU 6.33s WALL ( 17217 calls) General routines calbec : 6.31s CPU 6.50s WALL ( 17217 calls) fft : 0.00s CPU 0.00s WALL ( 15 calls) fftw : 102.60s CPU 104.08s WALL ( 973984 calls) davcio : 0.14s CPU 0.18s WALL ( 618 calls) Parallel routines fft_scatter : 33.48s CPU 34.03s WALL ( 973999 calls) PWSCF : 3m36.92s CPU 4m 1.73s WALL This run was terminated on: 21:22:22 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=