Program PWSCF v.5.1.1 starts on 13Oct2015 at 16:24:54 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./BPS4.save/ file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 66 35 10 1846 702 109 Max 67 36 11 1849 722 110 Sum 3205 1701 491 88703 34205 5271 bravais-lattice index = 14 lattice parameter (alat) = 11.2055 a.u. unit-cell volume = 896.7725 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 325.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.205458 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.608053 celldm(5)= -0.554052 celldm(6)= 0.162105 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.162105 0.986774 0.000000 ) a(3) = ( -0.554052 -0.525185 0.645916 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.164278 0.724205 ) b(2) = ( 0.000000 1.013404 0.823984 ) b(3) = ( 0.000000 0.000000 1.548189 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /home/autes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /home/autes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 S 6.00 32.06500 S( 1.00) B 3.00 10.81100 B( 1.00) P 5.00 30.97380 P( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 338 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029586 k( 2) = ( -0.0081541 0.0096029 0.0134377), wk = 0.0029586 k( 3) = ( -0.0163082 0.0192059 0.0268754), wk = 0.0029586 k( 4) = ( -0.0244623 0.0288088 0.0403131), wk = 0.0029586 k( 5) = ( -0.0326164 0.0384118 0.0537508), wk = 0.0029586 k( 6) = ( -0.0407705 0.0480147 0.0671885), wk = 0.0029586 k( 7) = ( -0.0489246 0.0576176 0.0806262), wk = 0.0029586 k( 8) = ( -0.0570787 0.0672206 0.0940639), wk = 0.0029586 k( 9) = ( -0.0652328 0.0768235 0.1075017), wk = 0.0029586 k( 10) = ( -0.0733869 0.0864264 0.1209394), wk = 0.0029586 k( 11) = ( -0.0815410 0.0960294 0.1343771), wk = 0.0029586 k( 12) = ( -0.0896952 0.1056323 0.1478148), wk = 0.0029586 k( 13) = ( -0.0978492 0.1152353 0.1612525), wk = 0.0029586 k( 14) = ( -0.1060034 0.1248382 0.1746902), wk = 0.0029586 k( 15) = ( -0.1141575 0.1344411 0.1881279), wk = 0.0029586 k( 16) = ( -0.1223116 0.1440441 0.2015656), wk = 0.0029586 k( 17) = ( -0.1304657 0.1536470 0.2150033), wk = 0.0029586 k( 18) = ( -0.1386198 0.1632499 0.2284410), wk = 0.0029586 k( 19) = ( -0.1467739 0.1728529 0.2418787), wk = 0.0029586 k( 20) = ( -0.1549280 0.1824558 0.2553164), wk = 0.0029586 k( 21) = ( -0.1630821 0.1920588 0.2687541), wk = 0.0029586 k( 22) = ( -0.1712362 0.2016617 0.2821918), wk = 0.0029586 k( 23) = ( -0.1793903 0.2112646 0.2956296), wk = 0.0029586 k( 24) = ( -0.1875444 0.2208676 0.3090673), wk = 0.0029586 k( 25) = ( -0.1956985 0.2304705 0.3225050), wk = 0.0029586 k( 26) = ( -0.2038526 0.2400734 0.3359427), wk = 0.0029586 k( 27) = ( -0.2120067 0.2496764 0.3493804), wk = 0.0029586 k( 28) = ( -0.2201608 0.2592793 0.3628181), wk = 0.0029586 k( 29) = ( -0.2283149 0.2688823 0.3762558), wk = 0.0029586 k( 30) = ( -0.2364690 0.2784852 0.3896935), wk = 0.0029586 k( 31) = ( -0.2446231 0.2880881 0.4031312), wk = 0.0029586 k( 32) = ( -0.2527772 0.2976911 0.4165689), wk = 0.0029586 k( 33) = ( -0.2609313 0.3072940 0.4300066), wk = 0.0029586 k( 34) = ( -0.2690855 0.3168970 0.4434443), wk = 0.0029586 k( 35) = ( -0.2772396 0.3264999 0.4568820), wk = 0.0029586 k( 36) = ( -0.2853937 0.3361028 0.4703198), wk = 0.0029586 k( 37) = ( -0.2935478 0.3457058 0.4837575), wk = 0.0029586 k( 38) = ( -0.3017019 0.3553087 0.4971952), wk = 0.0029586 k( 39) = ( -0.3098560 0.3649116 0.5106329), wk = 0.0029586 k( 40) = ( -0.3180101 0.3745146 0.5240706), wk = 0.0029586 k( 41) = ( -0.3261642 0.3841175 0.5375083), wk = 0.0029586 k( 42) = ( -0.3343183 0.3937204 0.5509460), wk = 0.0029586 k( 43) = ( -0.3343183 0.3937204 0.5509460), wk = 0.0029586 k( 44) = ( -0.3257591 0.3836405 0.5633431), wk = 0.0029586 k( 45) = ( -0.3172000 0.3735606 0.5757403), wk = 0.0029586 k( 46) = ( -0.3086409 0.3634806 0.5881374), wk = 0.0029586 k( 47) = ( -0.3000817 0.3534007 0.6005346), wk = 0.0029586 k( 48) = ( -0.2915226 0.3433207 0.6129317), wk = 0.0029586 k( 49) = ( -0.2829634 0.3332408 0.6253289), wk = 0.0029586 k( 50) = ( -0.2744043 0.3231609 0.6377260), wk = 0.0029586 k( 51) = ( -0.2658452 0.3130809 0.6501231), wk = 0.0029586 k( 52) = ( -0.2572860 0.3030010 0.6625203), wk = 0.0029586 k( 53) = ( -0.2487269 0.2929210 0.6749174), wk = 0.0029586 k( 54) = ( -0.2401677 0.2828411 0.6873146), wk = 0.0029586 k( 55) = ( -0.2316086 0.2727612 0.6997117), wk = 0.0029586 k( 56) = ( -0.2230495 0.2626812 0.7121089), wk = 0.0029586 k( 57) = ( -0.2144903 0.2526013 0.7245060), wk = 0.0029586 k( 58) = ( -0.2059312 0.2425213 0.7369031), wk = 0.0029586 k( 59) = ( -0.1973720 0.2324414 0.7493003), wk = 0.0029586 k( 60) = ( -0.1888129 0.2223614 0.7616974), wk = 0.0029586 k( 61) = ( -0.1802537 0.2122815 0.7740946), wk = 0.0029586 k( 62) = ( -0.1802537 0.2122815 0.7740946), wk = 0.0029586 k( 63) = ( -0.1682368 0.1981294 0.7740946), wk = 0.0029586 k( 64) = ( -0.1562199 0.1839773 0.7740946), wk = 0.0029586 k( 65) = ( -0.1442030 0.1698252 0.7740946), wk = 0.0029586 k( 66) = ( -0.1321861 0.1556731 0.7740946), wk = 0.0029586 k( 67) = ( -0.1201692 0.1415210 0.7740946), wk = 0.0029586 k( 68) = ( -0.1081523 0.1273689 0.7740946), wk = 0.0029586 k( 69) = ( -0.0961353 0.1132168 0.7740946), wk = 0.0029586 k( 70) = ( -0.0841184 0.0990647 0.7740946), wk = 0.0029586 k( 71) = ( -0.0721015 0.0849126 0.7740946), wk = 0.0029586 k( 72) = ( -0.0600846 0.0707605 0.7740946), wk = 0.0029586 k( 73) = ( -0.0480677 0.0566084 0.7740946), wk = 0.0029586 k( 74) = ( -0.0360507 0.0424563 0.7740946), wk = 0.0029586 k( 75) = ( -0.0240338 0.0283042 0.7740946), wk = 0.0029586 k( 76) = ( -0.0120169 0.0141521 0.7740946), wk = 0.0029586 k( 77) = ( 0.0000000 0.0000000 0.7740946), wk = 0.0029586 k( 78) = ( 0.0000000 0.0000000 0.7740946), wk = 0.0029586 k( 79) = ( 0.0138889 0.0117934 0.7740946), wk = 0.0029586 k( 80) = ( 0.0277778 0.0235868 0.7740946), wk = 0.0029586 k( 81) = ( 0.0416667 0.0353803 0.7740946), wk = 0.0029586 k( 82) = ( 0.0555556 0.0471737 0.7740946), wk = 0.0029586 k( 83) = ( 0.0694444 0.0589671 0.7740946), wk = 0.0029586 k( 84) = ( 0.0833333 0.0707605 0.7740946), wk = 0.0029586 k( 85) = ( 0.0972222 0.0825539 0.7740946), wk = 0.0029586 k( 86) = ( 0.1111111 0.0943473 0.7740946), wk = 0.0029586 k( 87) = ( 0.1250000 0.1061408 0.7740946), wk = 0.0029586 k( 88) = ( 0.1388889 0.1179342 0.7740946), wk = 0.0029586 k( 89) = ( 0.1527778 0.1297276 0.7740946), wk = 0.0029586 k( 90) = ( 0.1666667 0.1415210 0.7740946), wk = 0.0029586 k( 91) = ( 0.1805556 0.1533144 0.7740946), wk = 0.0029586 k( 92) = ( 0.1944444 0.1651078 0.7740946), wk = 0.0029586 k( 93) = ( 0.2083333 0.1769013 0.7740946), wk = 0.0029586 k( 94) = ( 0.2222222 0.1886947 0.7740946), wk = 0.0029586 k( 95) = ( 0.2361111 0.2004881 0.7740946), wk = 0.0029586 k( 96) = ( 0.2500000 0.2122815 0.7740946), wk = 0.0029586 k( 97) = ( 0.2500000 0.2122815 0.7740946), wk = 0.0029586 k( 98) = ( 0.2413793 0.2224339 0.7616083), wk = 0.0029586 k( 99) = ( 0.2327586 0.2325864 0.7491220), wk = 0.0029586 k( 100) = ( 0.2241379 0.2427388 0.7366357), wk = 0.0029586 k( 101) = ( 0.2155172 0.2528912 0.7241494), wk = 0.0029586 k( 102) = ( 0.2068966 0.2630436 0.7116631), wk = 0.0029586 k( 103) = ( 0.1982759 0.2731961 0.6991768), wk = 0.0029586 k( 104) = ( 0.1896552 0.2833485 0.6866905), wk = 0.0029586 k( 105) = ( 0.1810345 0.2935009 0.6742042), wk = 0.0029586 k( 106) = ( 0.1724138 0.3036533 0.6617179), wk = 0.0029586 k( 107) = ( 0.1637931 0.3138058 0.6492316), wk = 0.0029586 k( 108) = ( 0.1551724 0.3239582 0.6367454), wk = 0.0029586 k( 109) = ( 0.1465517 0.3341106 0.6242591), wk = 0.0029586 k( 110) = ( 0.1379310 0.3442631 0.6117728), wk = 0.0029586 k( 111) = ( 0.1293103 0.3544155 0.5992865), wk = 0.0029586 k( 112) = ( 0.1206897 0.3645679 0.5868002), wk = 0.0029586 k( 113) = ( 0.1120690 0.3747203 0.5743139), wk = 0.0029586 k( 114) = ( 0.1034483 0.3848728 0.5618276), wk = 0.0029586 k( 115) = ( 0.0948276 0.3950252 0.5493413), wk = 0.0029586 k( 116) = ( 0.0862069 0.4051776 0.5368550), wk = 0.0029586 k( 117) = ( 0.0775862 0.4153300 0.5243687), wk = 0.0029586 k( 118) = ( 0.0689655 0.4254825 0.5118825), wk = 0.0029586 k( 119) = ( 0.0603448 0.4356349 0.4993962), wk = 0.0029586 k( 120) = ( 0.0517241 0.4457873 0.4869099), wk = 0.0029586 k( 121) = ( 0.0431035 0.4559397 0.4744236), wk = 0.0029586 k( 122) = ( 0.0344828 0.4660922 0.4619373), wk = 0.0029586 k( 123) = ( 0.0258621 0.4762446 0.4494510), wk = 0.0029586 k( 124) = ( 0.0172414 0.4863970 0.4369647), wk = 0.0029586 k( 125) = ( 0.0086207 0.4965495 0.4244784), wk = 0.0029586 k( 126) = ( 0.0000000 0.5067019 0.4119921), wk = 0.0029586 k( 127) = ( 0.0000000 0.5067019 0.4119921), wk = 0.0029586 k( 128) = ( 0.0159199 0.5120820 0.4053753), wk = 0.0029586 k( 129) = ( 0.0318398 0.5174620 0.3987584), wk = 0.0029586 k( 130) = ( 0.0477597 0.5228421 0.3921416), wk = 0.0029586 k( 131) = ( 0.0636797 0.5282221 0.3855247), wk = 0.0029586 k( 132) = ( 0.0795996 0.5336022 0.3789079), wk = 0.0029586 k( 133) = ( 0.0955195 0.5389823 0.3722910), wk = 0.0029586 k( 134) = ( 0.1114394 0.5443624 0.3656742), wk = 0.0029586 k( 135) = ( 0.1273594 0.5497424 0.3590573), wk = 0.0029586 k( 136) = ( 0.1432793 0.5551225 0.3524405), wk = 0.0029586 k( 137) = ( 0.1591992 0.5605026 0.3458236), wk = 0.0029586 k( 138) = ( 0.1751191 0.5658826 0.3392068), wk = 0.0029586 k( 139) = ( 0.1910390 0.5712627 0.3325899), wk = 0.0029586 k( 140) = ( 0.2069589 0.5766428 0.3259731), wk = 0.0029586 k( 141) = ( 0.2228789 0.5820228 0.3193562), wk = 0.0029586 k( 142) = ( 0.2387988 0.5874029 0.3127394), wk = 0.0029586 k( 143) = ( 0.2547187 0.5927830 0.3061225), wk = 0.0029586 k( 144) = ( 0.2706386 0.5981630 0.2995056), wk = 0.0029586 k( 145) = ( 0.2865585 0.6035431 0.2928888), wk = 0.0029586 k( 146) = ( 0.3024785 0.6089232 0.2862719), wk = 0.0029586 k( 147) = ( 0.3183984 0.6143032 0.2796551), wk = 0.0029586 k( 148) = ( 0.3343183 0.6196833 0.2730383), wk = 0.0029586 k( 149) = ( 0.3343183 0.6196833 0.2730383), wk = 0.0029586 k( 150) = ( 0.3426024 0.6099273 0.2593863), wk = 0.0029586 k( 151) = ( 0.3508865 0.6001713 0.2457344), wk = 0.0029586 k( 152) = ( 0.3591705 0.5904153 0.2320825), wk = 0.0029586 k( 153) = ( 0.3674546 0.5806592 0.2184306), wk = 0.0029586 k( 154) = ( 0.3757387 0.5709032 0.2047787), wk = 0.0029586 k( 155) = ( 0.3840228 0.5611472 0.1911268), wk = 0.0029586 k( 156) = ( 0.3923069 0.5513912 0.1774749), wk = 0.0029586 k( 157) = ( 0.4005910 0.5416352 0.1638229), wk = 0.0029586 k( 158) = ( 0.4088751 0.5318792 0.1501710), wk = 0.0029586 k( 159) = ( 0.4171591 0.5221232 0.1365191), wk = 0.0029586 k( 160) = ( 0.4254432 0.5123671 0.1228672), wk = 0.0029586 k( 161) = ( 0.4337273 0.5026111 0.1092153), wk = 0.0029586 k( 162) = ( 0.4420114 0.4928551 0.0955634), wk = 0.0029586 k( 163) = ( 0.4502955 0.4830991 0.0819115), wk = 0.0029586 k( 164) = ( 0.4585796 0.4733431 0.0682596), wk = 0.0029586 k( 165) = ( 0.4668637 0.4635871 0.0546076), wk = 0.0029586 k( 166) = ( 0.4751477 0.4538311 0.0409557), wk = 0.0029586 k( 167) = ( 0.4834318 0.4440750 0.0273038), wk = 0.0029586 k( 168) = ( 0.4917159 0.4343190 0.0136519), wk = 0.0029586 k( 169) = ( 0.5000000 0.4245630 0.0000000), wk = 0.0029586 k( 170) = ( 0.5000000 0.4245630 0.0000000), wk = 0.0029586 k( 171) = ( 0.4857143 0.4124326 0.0000000), wk = 0.0029586 k( 172) = ( 0.4714286 0.4003023 -0.0000000), wk = 0.0029586 k( 173) = ( 0.4571429 0.3881719 0.0000000), wk = 0.0029586 k( 174) = ( 0.4428571 0.3760415 0.0000000), wk = 0.0029586 k( 175) = ( 0.4285714 0.3639112 0.0000000), wk = 0.0029586 k( 176) = ( 0.4142857 0.3517808 0.0000000), wk = 0.0029586 k( 177) = ( 0.4000000 0.3396504 -0.0000000), wk = 0.0029586 k( 178) = ( 0.3857143 0.3275200 0.0000000), wk = 0.0029586 k( 179) = ( 0.3714286 0.3153897 0.0000000), wk = 0.0029586 k( 180) = ( 0.3571429 0.3032593 0.0000000), wk = 0.0029586 k( 181) = ( 0.3428571 0.2911289 0.0000000), wk = 0.0029586 k( 182) = ( 0.3285714 0.2789986 0.0000000), wk = 0.0029586 k( 183) = ( 0.3142857 0.2668682 0.0000000), wk = 0.0029586 k( 184) = ( 0.3000000 0.2547378 0.0000000), wk = 0.0029586 k( 185) = ( 0.2857143 0.2426074 0.0000000), wk = 0.0029586 k( 186) = ( 0.2714286 0.2304771 0.0000000), wk = 0.0029586 k( 187) = ( 0.2571429 0.2183467 0.0000000), wk = 0.0029586 k( 188) = ( 0.2428571 0.2062163 0.0000000), wk = 0.0029586 k( 189) = ( 0.2285714 0.1940859 0.0000000), wk = 0.0029586 k( 190) = ( 0.2142857 0.1819556 0.0000000), wk = 0.0029586 k( 191) = ( 0.2000000 0.1698252 -0.0000000), wk = 0.0029586 k( 192) = ( 0.1857143 0.1576948 0.0000000), wk = 0.0029586 k( 193) = ( 0.1714286 0.1455645 0.0000000), wk = 0.0029586 k( 194) = ( 0.1571429 0.1334341 -0.0000000), wk = 0.0029586 k( 195) = ( 0.1428571 0.1213037 0.0000000), wk = 0.0029586 k( 196) = ( 0.1285714 0.1091733 0.0000000), wk = 0.0029586 k( 197) = ( 0.1142857 0.0970430 0.0000000), wk = 0.0029586 k( 198) = ( 0.1000000 0.0849126 -0.0000000), wk = 0.0029586 k( 199) = ( 0.0857143 0.0727822 0.0000000), wk = 0.0029586 k( 200) = ( 0.0714286 0.0606519 0.0000000), wk = 0.0029586 k( 201) = ( 0.0571429 0.0485215 0.0000000), wk = 0.0029586 k( 202) = ( 0.0428571 0.0363911 0.0000000), wk = 0.0029586 k( 203) = ( 0.0285714 0.0242607 0.0000000), wk = 0.0029586 k( 204) = ( 0.0142857 0.0121304 0.0000000), wk = 0.0029586 k( 205) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029586 k( 206) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029586 k( 207) = ( 0.0088701 -0.0104462 0.0128476), wk = 0.0029586 k( 208) = ( 0.0177403 -0.0208924 0.0256952), wk = 0.0029586 k( 209) = ( 0.0266104 -0.0313386 0.0385428), wk = 0.0029586 k( 210) = ( 0.0354806 -0.0417848 0.0513904), wk = 0.0029586 k( 211) = ( 0.0443507 -0.0522310 0.0642380), wk = 0.0029586 k( 212) = ( 0.0532208 -0.0626772 0.0770856), wk = 0.0029586 k( 213) = ( 0.0620910 -0.0731234 0.0899332), wk = 0.0029586 k( 214) = ( 0.0709611 -0.0835696 0.1027808), wk = 0.0029586 k( 215) = ( 0.0798313 -0.0940158 0.1156284), wk = 0.0029586 k( 216) = ( 0.0887014 -0.1044620 0.1284760), wk = 0.0029586 k( 217) = ( 0.0975715 -0.1149082 0.1413236), wk = 0.0029586 k( 218) = ( 0.1064417 -0.1253544 0.1541712), wk = 0.0029586 k( 219) = ( 0.1153118 -0.1358006 0.1670188), wk = 0.0029586 k( 220) = ( 0.1241820 -0.1462468 0.1798664), wk = 0.0029586 k( 221) = ( 0.1330521 -0.1566930 0.1927140), wk = 0.0029586 k( 222) = ( 0.1419222 -0.1671392 0.2055616), wk = 0.0029586 k( 223) = ( 0.1507924 -0.1775854 0.2184092), wk = 0.0029586 k( 224) = ( 0.1596625 -0.1880316 0.2312568), wk = 0.0029586 k( 225) = ( 0.1685327 -0.1984778 0.2441044), wk = 0.0029586 k( 226) = ( 0.1774028 -0.2089240 0.2569520), wk = 0.0029586 k( 227) = ( 0.1862729 -0.2193702 0.2697996), wk = 0.0029586 k( 228) = ( 0.1951431 -0.2298164 0.2826471), wk = 0.0029586 k( 229) = ( 0.2040132 -0.2402626 0.2954948), wk = 0.0029586 k( 230) = ( 0.2128834 -0.2507088 0.3083424), wk = 0.0029586 k( 231) = ( 0.2217535 -0.2611550 0.3211900), wk = 0.0029586 k( 232) = ( 0.2306237 -0.2716012 0.3340376), wk = 0.0029586 k( 233) = ( 0.2394938 -0.2820474 0.3468852), wk = 0.0029586 k( 234) = ( 0.2483639 -0.2924936 0.3597327), wk = 0.0029586 k( 235) = ( 0.2572341 -0.3029398 0.3725803), wk = 0.0029586 k( 236) = ( 0.2661042 -0.3133860 0.3854279), wk = 0.0029586 k( 237) = ( 0.2749743 -0.3238322 0.3982755), wk = 0.0029586 k( 238) = ( 0.2838445 -0.3342784 0.4111231), wk = 0.0029586 k( 239) = ( 0.2927146 -0.3447246 0.4239707), wk = 0.0029586 k( 240) = ( 0.3015848 -0.3551708 0.4368183), wk = 0.0029586 k( 241) = ( 0.3104549 -0.3656170 0.4496659), wk = 0.0029586 k( 242) = ( 0.3193250 -0.3760632 0.4625135), wk = 0.0029586 k( 243) = ( 0.3281952 -0.3865094 0.4753611), wk = 0.0029586 k( 244) = ( 0.3370653 -0.3969556 0.4882087), wk = 0.0029586 k( 245) = ( 0.3459355 -0.4074018 0.5010563), wk = 0.0029586 k( 246) = ( 0.3459355 -0.4074018 0.5010563), wk = 0.0029586 k( 247) = ( 0.3532719 -0.3919131 0.4944395), wk = 0.0029586 k( 248) = ( 0.3606083 -0.3764244 0.4878226), wk = 0.0029586 k( 249) = ( 0.3679447 -0.3609357 0.4812058), wk = 0.0029586 k( 250) = ( 0.3752811 -0.3454470 0.4745889), wk = 0.0029586 k( 251) = ( 0.3826175 -0.3299582 0.4679721), wk = 0.0029586 k( 252) = ( 0.3899539 -0.3144695 0.4613552), wk = 0.0029586 k( 253) = ( 0.3972903 -0.2989808 0.4547384), wk = 0.0029586 k( 254) = ( 0.4046267 -0.2834921 0.4481215), wk = 0.0029586 k( 255) = ( 0.4119631 -0.2680034 0.4415047), wk = 0.0029586 k( 256) = ( 0.4192995 -0.2525147 0.4348878), wk = 0.0029586 k( 257) = ( 0.4266359 -0.2370260 0.4282710), wk = 0.0029586 k( 258) = ( 0.4339723 -0.2215373 0.4216541), wk = 0.0029586 k( 259) = ( 0.4413088 -0.2060486 0.4150373), wk = 0.0029586 k( 260) = ( 0.4486452 -0.1905598 0.4084204), wk = 0.0029586 k( 261) = ( 0.4559816 -0.1750711 0.4018036), wk = 0.0029586 k( 262) = ( 0.4633180 -0.1595824 0.3951867), wk = 0.0029586 k( 263) = ( 0.4706544 -0.1440937 0.3885698), wk = 0.0029586 k( 264) = ( 0.4779908 -0.1286050 0.3819530), wk = 0.0029586 k( 265) = ( 0.4853272 -0.1131163 0.3753362), wk = 0.0029586 k( 266) = ( 0.4926636 -0.0976276 0.3687193), wk = 0.0029586 k( 267) = ( 0.5000000 -0.0821389 0.3621024), wk = 0.0029586 k( 268) = ( 0.5000000 -0.0821389 0.3621024), wk = 0.0029586 k( 269) = ( 0.4916667 -0.0723249 0.3758355), wk = 0.0029586 k( 270) = ( 0.4833333 -0.0625108 0.3895686), wk = 0.0029586 k( 271) = ( 0.4750000 -0.0526968 0.4033017), wk = 0.0029586 k( 272) = ( 0.4666667 -0.0428828 0.4170347), wk = 0.0029586 k( 273) = ( 0.4583333 -0.0330688 0.4307678), wk = 0.0029586 k( 274) = ( 0.4500000 -0.0232548 0.4445009), wk = 0.0029586 k( 275) = ( 0.4416667 -0.0134408 0.4582339), wk = 0.0029586 k( 276) = ( 0.4333333 -0.0036268 0.4719670), wk = 0.0029586 k( 277) = ( 0.4250000 0.0061872 0.4857001), wk = 0.0029586 k( 278) = ( 0.4166667 0.0160013 0.4994331), wk = 0.0029586 k( 279) = ( 0.4083333 0.0258153 0.5131662), wk = 0.0029586 k( 280) = ( 0.4000000 0.0356293 0.5268993), wk = 0.0029586 k( 281) = ( 0.3916667 0.0454433 0.5406324), wk = 0.0029586 k( 282) = ( 0.3833333 0.0552573 0.5543654), wk = 0.0029586 k( 283) = ( 0.3750000 0.0650713 0.5680985), wk = 0.0029586 k( 284) = ( 0.3666667 0.0748853 0.5818316), wk = 0.0029586 k( 285) = ( 0.3583333 0.0846993 0.5955647), wk = 0.0029586 k( 286) = ( 0.3500000 0.0945134 0.6092977), wk = 0.0029586 k( 287) = ( 0.3416667 0.1043274 0.6230308), wk = 0.0029586 k( 288) = ( 0.3333333 0.1141414 0.6367639), wk = 0.0029586 k( 289) = ( 0.3250000 0.1239554 0.6504969), wk = 0.0029586 k( 290) = ( 0.3166667 0.1337694 0.6642300), wk = 0.0029586 k( 291) = ( 0.3083333 0.1435834 0.6779631), wk = 0.0029586 k( 292) = ( 0.3000000 0.1533974 0.6916961), wk = 0.0029586 k( 293) = ( 0.2916667 0.1632114 0.7054292), wk = 0.0029586 k( 294) = ( 0.2833333 0.1730255 0.7191623), wk = 0.0029586 k( 295) = ( 0.2750000 0.1828395 0.7328954), wk = 0.0029586 k( 296) = ( 0.2666667 0.1926535 0.7466284), wk = 0.0029586 k( 297) = ( 0.2583333 0.2024675 0.7603615), wk = 0.0029586 k( 298) = ( 0.2500000 0.2122815 0.7740946), wk = 0.0029586 k( 299) = ( 0.1802537 -0.2122815 0.7740946), wk = 0.0029586 k( 300) = ( 0.1885378 -0.2220375 0.7604427), wk = 0.0029586 k( 301) = ( 0.1968219 -0.2317935 0.7467907), wk = 0.0029586 k( 302) = ( 0.2051060 -0.2415496 0.7331388), wk = 0.0029586 k( 303) = ( 0.2133901 -0.2513056 0.7194869), wk = 0.0029586 k( 304) = ( 0.2216742 -0.2610616 0.7058350), wk = 0.0029586 k( 305) = ( 0.2299583 -0.2708176 0.6921831), wk = 0.0029586 k( 306) = ( 0.2382423 -0.2805736 0.6785312), wk = 0.0029586 k( 307) = ( 0.2465264 -0.2903296 0.6648793), wk = 0.0029586 k( 308) = ( 0.2548105 -0.3000856 0.6512274), wk = 0.0029586 k( 309) = ( 0.2630946 -0.3098417 0.6375754), wk = 0.0029586 k( 310) = ( 0.2713787 -0.3195977 0.6239235), wk = 0.0029586 k( 311) = ( 0.2796628 -0.3293537 0.6102716), wk = 0.0029586 k( 312) = ( 0.2879469 -0.3391097 0.5966197), wk = 0.0029586 k( 313) = ( 0.2962309 -0.3488657 0.5829678), wk = 0.0029586 k( 314) = ( 0.3045150 -0.3586217 0.5693159), wk = 0.0029586 k( 315) = ( 0.3127991 -0.3683777 0.5556640), wk = 0.0029586 k( 316) = ( 0.3210832 -0.3781338 0.5420121), wk = 0.0029586 k( 317) = ( 0.3293673 -0.3878898 0.5283601), wk = 0.0029586 k( 318) = ( 0.3376514 -0.3976458 0.5147082), wk = 0.0029586 k( 319) = ( 0.3459355 -0.4074018 0.5010563), wk = 0.0029586 k( 320) = ( 0.6540645 0.2431241 0.2231486), wk = 0.0029586 k( 321) = ( 0.6455054 0.2532040 0.2107514), wk = 0.0029586 k( 322) = ( 0.6369463 0.2632839 0.1983543), wk = 0.0029586 k( 323) = ( 0.6283871 0.2733639 0.1859571), wk = 0.0029586 k( 324) = ( 0.6198280 0.2834438 0.1735600), wk = 0.0029586 k( 325) = ( 0.6112688 0.2935238 0.1611629), wk = 0.0029586 k( 326) = ( 0.6027097 0.3036037 0.1487657), wk = 0.0029586 k( 327) = ( 0.5941506 0.3136837 0.1363686), wk = 0.0029586 k( 328) = ( 0.5855914 0.3237636 0.1239714), wk = 0.0029586 k( 329) = ( 0.5770323 0.3338435 0.1115743), wk = 0.0029586 k( 330) = ( 0.5684731 0.3439235 0.0991772), wk = 0.0029586 k( 331) = ( 0.5599140 0.3540034 0.0867800), wk = 0.0029586 k( 332) = ( 0.5513548 0.3640834 0.0743829), wk = 0.0029586 k( 333) = ( 0.5427957 0.3741633 0.0619857), wk = 0.0029586 k( 334) = ( 0.5342366 0.3842432 0.0495886), wk = 0.0029586 k( 335) = ( 0.5256774 0.3943232 0.0371914), wk = 0.0029586 k( 336) = ( 0.5171183 0.4044031 0.0247943), wk = 0.0029586 k( 337) = ( 0.5085591 0.4144831 0.0123971), wk = 0.0029586 k( 338) = ( 0.5000000 0.4245630 0.0000000), wk = 0.0029586 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029586 k( 2) = ( -0.0081541 0.0081541 0.0081541), wk = 0.0029586 k( 3) = ( -0.0163082 0.0163082 0.0163082), wk = 0.0029586 k( 4) = ( -0.0244623 0.0244623 0.0244623), wk = 0.0029586 k( 5) = ( -0.0326164 0.0326164 0.0326164), wk = 0.0029586 k( 6) = ( -0.0407705 0.0407705 0.0407705), wk = 0.0029586 k( 7) = ( -0.0489246 0.0489246 0.0489246), wk = 0.0029586 k( 8) = ( -0.0570787 0.0570787 0.0570787), wk = 0.0029586 k( 9) = ( -0.0652328 0.0652328 0.0652328), wk = 0.0029586 k( 10) = ( -0.0733869 0.0733869 0.0733869), wk = 0.0029586 k( 11) = ( -0.0815410 0.0815410 0.0815410), wk = 0.0029586 k( 12) = ( -0.0896952 0.0896952 0.0896951), wk = 0.0029586 k( 13) = ( -0.0978492 0.0978492 0.0978492), wk = 0.0029586 k( 14) = ( -0.1060034 0.1060034 0.1060034), wk = 0.0029586 k( 15) = ( -0.1141575 0.1141575 0.1141575), wk = 0.0029586 k( 16) = ( -0.1223116 0.1223116 0.1223116), wk = 0.0029586 k( 17) = ( -0.1304657 0.1304657 0.1304657), wk = 0.0029586 k( 18) = ( -0.1386198 0.1386198 0.1386198), wk = 0.0029586 k( 19) = ( -0.1467739 0.1467739 0.1467739), wk = 0.0029586 k( 20) = ( -0.1549280 0.1549280 0.1549280), wk = 0.0029586 k( 21) = ( -0.1630821 0.1630821 0.1630821), wk = 0.0029586 k( 22) = ( -0.1712362 0.1712362 0.1712362), wk = 0.0029586 k( 23) = ( -0.1793903 0.1793903 0.1793903), wk = 0.0029586 k( 24) = ( -0.1875444 0.1875444 0.1875444), wk = 0.0029586 k( 25) = ( -0.1956985 0.1956985 0.1956985), wk = 0.0029586 k( 26) = ( -0.2038526 0.2038526 0.2038526), wk = 0.0029586 k( 27) = ( -0.2120067 0.2120067 0.2120067), wk = 0.0029586 k( 28) = ( -0.2201608 0.2201608 0.2201608), wk = 0.0029586 k( 29) = ( -0.2283149 0.2283149 0.2283149), wk = 0.0029586 k( 30) = ( -0.2364690 0.2364690 0.2364690), wk = 0.0029586 k( 31) = ( -0.2446231 0.2446231 0.2446231), wk = 0.0029586 k( 32) = ( -0.2527772 0.2527772 0.2527772), wk = 0.0029586 k( 33) = ( -0.2609313 0.2609313 0.2609313), wk = 0.0029586 k( 34) = ( -0.2690855 0.2690854 0.2690854), wk = 0.0029586 k( 35) = ( -0.2772396 0.2772396 0.2772396), wk = 0.0029586 k( 36) = ( -0.2853937 0.2853937 0.2853937), wk = 0.0029586 k( 37) = ( -0.2935478 0.2935478 0.2935478), wk = 0.0029586 k( 38) = ( -0.3017019 0.3017019 0.3017019), wk = 0.0029586 k( 39) = ( -0.3098560 0.3098560 0.3098560), wk = 0.0029586 k( 40) = ( -0.3180101 0.3180101 0.3180101), wk = 0.0029586 k( 41) = ( -0.3261642 0.3261642 0.3261642), wk = 0.0029586 k( 42) = ( -0.3343183 0.3343183 0.3343183), wk = 0.0029586 k( 43) = ( -0.3343183 0.3343183 0.3343183), wk = 0.0029586 k( 44) = ( -0.3257591 0.3257591 0.3428774), wk = 0.0029586 k( 45) = ( -0.3172000 0.3172000 0.3514366), wk = 0.0029586 k( 46) = ( -0.3086409 0.3086409 0.3599957), wk = 0.0029586 k( 47) = ( -0.3000817 0.3000817 0.3685548), wk = 0.0029586 k( 48) = ( -0.2915226 0.2915226 0.3771140), wk = 0.0029586 k( 49) = ( -0.2829634 0.2829634 0.3856731), wk = 0.0029586 k( 50) = ( -0.2744043 0.2744043 0.3942323), wk = 0.0029586 k( 51) = ( -0.2658452 0.2658452 0.4027914), wk = 0.0029586 k( 52) = ( -0.2572860 0.2572860 0.4113505), wk = 0.0029586 k( 53) = ( -0.2487269 0.2487269 0.4199097), wk = 0.0029586 k( 54) = ( -0.2401677 0.2401677 0.4284688), wk = 0.0029586 k( 55) = ( -0.2316086 0.2316086 0.4370280), wk = 0.0029586 k( 56) = ( -0.2230495 0.2230494 0.4455871), wk = 0.0029586 k( 57) = ( -0.2144903 0.2144903 0.4541462), wk = 0.0029586 k( 58) = ( -0.2059312 0.2059312 0.4627054), wk = 0.0029586 k( 59) = ( -0.1973720 0.1973720 0.4712645), wk = 0.0029586 k( 60) = ( -0.1888129 0.1888129 0.4798237), wk = 0.0029586 k( 61) = ( -0.1802537 0.1802537 0.4883828), wk = 0.0029586 k( 62) = ( -0.1802537 0.1802537 0.4883828), wk = 0.0029586 k( 63) = ( -0.1682368 0.1682368 0.4891573), wk = 0.0029586 k( 64) = ( -0.1562199 0.1562199 0.4899318), wk = 0.0029586 k( 65) = ( -0.1442030 0.1442030 0.4907063), wk = 0.0029586 k( 66) = ( -0.1321861 0.1321861 0.4914807), wk = 0.0029586 k( 67) = ( -0.1201692 0.1201692 0.4922552), wk = 0.0029586 k( 68) = ( -0.1081523 0.1081523 0.4930297), wk = 0.0029586 k( 69) = ( -0.0961353 0.0961353 0.4938042), wk = 0.0029586 k( 70) = ( -0.0841184 0.0841184 0.4945786), wk = 0.0029586 k( 71) = ( -0.0721015 0.0721015 0.4953531), wk = 0.0029586 k( 72) = ( -0.0600846 0.0600846 0.4961276), wk = 0.0029586 k( 73) = ( -0.0480677 0.0480677 0.4969021), wk = 0.0029586 k( 74) = ( -0.0360507 0.0360507 0.4976766), wk = 0.0029586 k( 75) = ( -0.0240338 0.0240338 0.4984510), wk = 0.0029586 k( 76) = ( -0.0120169 0.0120169 0.4992255), wk = 0.0029586 k( 77) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029586 k( 78) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029586 k( 79) = ( 0.0138889 0.0138889 0.4861111), wk = 0.0029586 k( 80) = ( 0.0277778 0.0277778 0.4722222), wk = 0.0029586 k( 81) = ( 0.0416667 0.0416667 0.4583333), wk = 0.0029586 k( 82) = ( 0.0555556 0.0555556 0.4444444), wk = 0.0029586 k( 83) = ( 0.0694444 0.0694444 0.4305556), wk = 0.0029586 k( 84) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0029586 k( 85) = ( 0.0972222 0.0972222 0.4027778), wk = 0.0029586 k( 86) = ( 0.1111111 0.1111111 0.3888889), wk = 0.0029586 k( 87) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0029586 k( 88) = ( 0.1388889 0.1388889 0.3611111), wk = 0.0029586 k( 89) = ( 0.1527778 0.1527778 0.3472222), wk = 0.0029586 k( 90) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0029586 k( 91) = ( 0.1805556 0.1805556 0.3194444), wk = 0.0029586 k( 92) = ( 0.1944444 0.1944444 0.3055556), wk = 0.0029586 k( 93) = ( 0.2083333 0.2083333 0.2916667), wk = 0.0029586 k( 94) = ( 0.2222222 0.2222222 0.2777778), wk = 0.0029586 k( 95) = ( 0.2361111 0.2361111 0.2638889), wk = 0.0029586 k( 96) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029586 k( 97) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029586 k( 98) = ( 0.2413793 0.2586207 0.2413793), wk = 0.0029586 k( 99) = ( 0.2327586 0.2672414 0.2327586), wk = 0.0029586 k( 100) = ( 0.2241379 0.2758621 0.2241379), wk = 0.0029586 k( 101) = ( 0.2155172 0.2844828 0.2155172), wk = 0.0029586 k( 102) = ( 0.2068966 0.2931034 0.2068965), wk = 0.0029586 k( 103) = ( 0.1982759 0.3017241 0.1982759), wk = 0.0029586 k( 104) = ( 0.1896552 0.3103448 0.1896552), wk = 0.0029586 k( 105) = ( 0.1810345 0.3189655 0.1810345), wk = 0.0029586 k( 106) = ( 0.1724138 0.3275862 0.1724138), wk = 0.0029586 k( 107) = ( 0.1637931 0.3362069 0.1637931), wk = 0.0029586 k( 108) = ( 0.1551724 0.3448276 0.1551724), wk = 0.0029586 k( 109) = ( 0.1465517 0.3534483 0.1465517), wk = 0.0029586 k( 110) = ( 0.1379310 0.3620690 0.1379310), wk = 0.0029586 k( 111) = ( 0.1293103 0.3706897 0.1293103), wk = 0.0029586 k( 112) = ( 0.1206897 0.3793103 0.1206897), wk = 0.0029586 k( 113) = ( 0.1120690 0.3879310 0.1120690), wk = 0.0029586 k( 114) = ( 0.1034483 0.3965517 0.1034483), wk = 0.0029586 k( 115) = ( 0.0948276 0.4051724 0.0948276), wk = 0.0029586 k( 116) = ( 0.0862069 0.4137931 0.0862069), wk = 0.0029586 k( 117) = ( 0.0775862 0.4224138 0.0775862), wk = 0.0029586 k( 118) = ( 0.0689655 0.4310345 0.0689655), wk = 0.0029586 k( 119) = ( 0.0603448 0.4396552 0.0603448), wk = 0.0029586 k( 120) = ( 0.0517241 0.4482759 0.0517241), wk = 0.0029586 k( 121) = ( 0.0431035 0.4568966 0.0431034), wk = 0.0029586 k( 122) = ( 0.0344828 0.4655172 0.0344828), wk = 0.0029586 k( 123) = ( 0.0258621 0.4741379 0.0258621), wk = 0.0029586 k( 124) = ( 0.0172414 0.4827586 0.0172414), wk = 0.0029586 k( 125) = ( 0.0086207 0.4913793 0.0086207), wk = 0.0029586 k( 126) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0029586 k( 127) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0029586 k( 128) = ( 0.0159199 0.5078896 -0.0159199), wk = 0.0029586 k( 129) = ( 0.0318398 0.5157792 -0.0318398), wk = 0.0029586 k( 130) = ( 0.0477597 0.5236688 -0.0477597), wk = 0.0029586 k( 131) = ( 0.0636797 0.5315584 -0.0636797), wk = 0.0029586 k( 132) = ( 0.0795996 0.5394480 -0.0795996), wk = 0.0029586 k( 133) = ( 0.0955195 0.5473376 -0.0955195), wk = 0.0029586 k( 134) = ( 0.1114394 0.5552272 -0.1114394), wk = 0.0029586 k( 135) = ( 0.1273594 0.5631168 -0.1273593), wk = 0.0029586 k( 136) = ( 0.1432793 0.5710065 -0.1432793), wk = 0.0029586 k( 137) = ( 0.1591992 0.5788961 -0.1591992), wk = 0.0029586 k( 138) = ( 0.1751191 0.5867857 -0.1751191), wk = 0.0029586 k( 139) = ( 0.1910390 0.5946753 -0.1910390), wk = 0.0029586 k( 140) = ( 0.2069589 0.6025649 -0.2069589), wk = 0.0029586 k( 141) = ( 0.2228789 0.6104545 -0.2228789), wk = 0.0029586 k( 142) = ( 0.2387988 0.6183441 -0.2387988), wk = 0.0029586 k( 143) = ( 0.2547187 0.6262337 -0.2547187), wk = 0.0029586 k( 144) = ( 0.2706386 0.6341233 -0.2706386), wk = 0.0029586 k( 145) = ( 0.2865585 0.6420129 -0.2865585), wk = 0.0029586 k( 146) = ( 0.3024785 0.6499025 -0.3024785), wk = 0.0029586 k( 147) = ( 0.3183984 0.6577921 -0.3183984), wk = 0.0029586 k( 148) = ( 0.3343183 0.6656817 -0.3343183), wk = 0.0029586 k( 149) = ( 0.3343183 0.6656817 -0.3343183), wk = 0.0029586 k( 150) = ( 0.3426024 0.6573976 -0.3426024), wk = 0.0029586 k( 151) = ( 0.3508865 0.6491136 -0.3508864), wk = 0.0029586 k( 152) = ( 0.3591705 0.6408295 -0.3591705), wk = 0.0029586 k( 153) = ( 0.3674546 0.6325454 -0.3674546), wk = 0.0029586 k( 154) = ( 0.3757387 0.6242613 -0.3757387), wk = 0.0029586 k( 155) = ( 0.3840228 0.6159772 -0.3840228), wk = 0.0029586 k( 156) = ( 0.3923069 0.6076931 -0.3923069), wk = 0.0029586 k( 157) = ( 0.4005910 0.5994090 -0.4005910), wk = 0.0029586 k( 158) = ( 0.4088751 0.5911249 -0.4088751), wk = 0.0029586 k( 159) = ( 0.4171591 0.5828409 -0.4171591), wk = 0.0029586 k( 160) = ( 0.4254432 0.5745568 -0.4254432), wk = 0.0029586 k( 161) = ( 0.4337273 0.5662727 -0.4337273), wk = 0.0029586 k( 162) = ( 0.4420114 0.5579886 -0.4420114), wk = 0.0029586 k( 163) = ( 0.4502955 0.5497045 -0.4502955), wk = 0.0029586 k( 164) = ( 0.4585796 0.5414204 -0.4585796), wk = 0.0029586 k( 165) = ( 0.4668637 0.5331363 -0.4668637), wk = 0.0029586 k( 166) = ( 0.4751477 0.5248523 -0.4751477), wk = 0.0029586 k( 167) = ( 0.4834318 0.5165682 -0.4834318), wk = 0.0029586 k( 168) = ( 0.4917159 0.5082841 -0.4917159), wk = 0.0029586 k( 169) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0029586 k( 170) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0029586 k( 171) = ( 0.4857143 0.4857143 -0.4857143), wk = 0.0029586 k( 172) = ( 0.4714286 0.4714286 -0.4714286), wk = 0.0029586 k( 173) = ( 0.4571429 0.4571429 -0.4571429), wk = 0.0029586 k( 174) = ( 0.4428571 0.4428571 -0.4428571), wk = 0.0029586 k( 175) = ( 0.4285714 0.4285714 -0.4285714), wk = 0.0029586 k( 176) = ( 0.4142857 0.4142857 -0.4142857), wk = 0.0029586 k( 177) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0029586 k( 178) = ( 0.3857143 0.3857143 -0.3857143), wk = 0.0029586 k( 179) = ( 0.3714286 0.3714286 -0.3714286), wk = 0.0029586 k( 180) = ( 0.3571429 0.3571429 -0.3571429), wk = 0.0029586 k( 181) = ( 0.3428571 0.3428571 -0.3428571), wk = 0.0029586 k( 182) = ( 0.3285714 0.3285714 -0.3285714), wk = 0.0029586 k( 183) = ( 0.3142857 0.3142857 -0.3142857), wk = 0.0029586 k( 184) = ( 0.3000000 0.3000000 -0.3000000), wk = 0.0029586 k( 185) = ( 0.2857143 0.2857143 -0.2857143), wk = 0.0029586 k( 186) = ( 0.2714286 0.2714286 -0.2714286), wk = 0.0029586 k( 187) = ( 0.2571429 0.2571429 -0.2571429), wk = 0.0029586 k( 188) = ( 0.2428571 0.2428571 -0.2428571), wk = 0.0029586 k( 189) = ( 0.2285714 0.2285714 -0.2285714), wk = 0.0029586 k( 190) = ( 0.2142857 0.2142857 -0.2142857), wk = 0.0029586 k( 191) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0029586 k( 192) = ( 0.1857143 0.1857143 -0.1857143), wk = 0.0029586 k( 193) = ( 0.1714286 0.1714286 -0.1714286), wk = 0.0029586 k( 194) = ( 0.1571429 0.1571429 -0.1571429), wk = 0.0029586 k( 195) = ( 0.1428571 0.1428571 -0.1428571), wk = 0.0029586 k( 196) = ( 0.1285714 0.1285714 -0.1285714), wk = 0.0029586 k( 197) = ( 0.1142857 0.1142857 -0.1142857), wk = 0.0029586 k( 198) = ( 0.1000000 0.1000000 -0.1000000), wk = 0.0029586 k( 199) = ( 0.0857143 0.0857143 -0.0857143), wk = 0.0029586 k( 200) = ( 0.0714286 0.0714286 -0.0714286), wk = 0.0029586 k( 201) = ( 0.0571429 0.0571429 -0.0571429), wk = 0.0029586 k( 202) = ( 0.0428571 0.0428571 -0.0428571), wk = 0.0029586 k( 203) = ( 0.0285714 0.0285714 -0.0285714), wk = 0.0029586 k( 204) = ( 0.0142857 0.0142857 -0.0142857), wk = 0.0029586 k( 205) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029586 k( 206) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029586 k( 207) = ( 0.0088701 -0.0088701 0.0088701), wk = 0.0029586 k( 208) = ( 0.0177403 -0.0177403 0.0177403), wk = 0.0029586 k( 209) = ( 0.0266104 -0.0266104 0.0266104), wk = 0.0029586 k( 210) = ( 0.0354806 -0.0354806 0.0354806), wk = 0.0029586 k( 211) = ( 0.0443507 -0.0443507 0.0443507), wk = 0.0029586 k( 212) = ( 0.0532208 -0.0532208 0.0532208), wk = 0.0029586 k( 213) = ( 0.0620910 -0.0620910 0.0620910), wk = 0.0029586 k( 214) = ( 0.0709611 -0.0709611 0.0709611), wk = 0.0029586 k( 215) = ( 0.0798313 -0.0798313 0.0798313), wk = 0.0029586 k( 216) = ( 0.0887014 -0.0887014 0.0887014), wk = 0.0029586 k( 217) = ( 0.0975715 -0.0975715 0.0975715), wk = 0.0029586 k( 218) = ( 0.1064417 -0.1064417 0.1064417), wk = 0.0029586 k( 219) = ( 0.1153118 -0.1153118 0.1153118), wk = 0.0029586 k( 220) = ( 0.1241820 -0.1241820 0.1241820), wk = 0.0029586 k( 221) = ( 0.1330521 -0.1330521 0.1330521), wk = 0.0029586 k( 222) = ( 0.1419222 -0.1419222 0.1419222), wk = 0.0029586 k( 223) = ( 0.1507924 -0.1507924 0.1507924), wk = 0.0029586 k( 224) = ( 0.1596625 -0.1596625 0.1596625), wk = 0.0029586 k( 225) = ( 0.1685327 -0.1685327 0.1685327), wk = 0.0029586 k( 226) = ( 0.1774028 -0.1774028 0.1774028), wk = 0.0029586 k( 227) = ( 0.1862729 -0.1862729 0.1862729), wk = 0.0029586 k( 228) = ( 0.1951431 -0.1951431 0.1951431), wk = 0.0029586 k( 229) = ( 0.2040132 -0.2040132 0.2040132), wk = 0.0029586 k( 230) = ( 0.2128834 -0.2128834 0.2128834), wk = 0.0029586 k( 231) = ( 0.2217535 -0.2217535 0.2217535), wk = 0.0029586 k( 232) = ( 0.2306237 -0.2306237 0.2306236), wk = 0.0029586 k( 233) = ( 0.2394938 -0.2394938 0.2394938), wk = 0.0029586 k( 234) = ( 0.2483639 -0.2483639 0.2483639), wk = 0.0029586 k( 235) = ( 0.2572341 -0.2572341 0.2572341), wk = 0.0029586 k( 236) = ( 0.2661042 -0.2661042 0.2661042), wk = 0.0029586 k( 237) = ( 0.2749743 -0.2749743 0.2749743), wk = 0.0029586 k( 238) = ( 0.2838445 -0.2838445 0.2838445), wk = 0.0029586 k( 239) = ( 0.2927146 -0.2927146 0.2927146), wk = 0.0029586 k( 240) = ( 0.3015848 -0.3015848 0.3015848), wk = 0.0029586 k( 241) = ( 0.3104549 -0.3104549 0.3104549), wk = 0.0029586 k( 242) = ( 0.3193250 -0.3193250 0.3193250), wk = 0.0029586 k( 243) = ( 0.3281952 -0.3281952 0.3281952), wk = 0.0029586 k( 244) = ( 0.3370653 -0.3370653 0.3370653), wk = 0.0029586 k( 245) = ( 0.3459355 -0.3459355 0.3459355), wk = 0.0029586 k( 246) = ( 0.3459355 -0.3459355 0.3459355), wk = 0.0029586 k( 247) = ( 0.3532719 -0.3294623 0.3294623), wk = 0.0029586 k( 248) = ( 0.3606083 -0.3129892 0.3129892), wk = 0.0029586 k( 249) = ( 0.3679447 -0.2965161 0.2965161), wk = 0.0029586 k( 250) = ( 0.3752811 -0.2800430 0.2800430), wk = 0.0029586 k( 251) = ( 0.3826175 -0.2635699 0.2635699), wk = 0.0029586 k( 252) = ( 0.3899539 -0.2470968 0.2470968), wk = 0.0029586 k( 253) = ( 0.3972903 -0.2306237 0.2306236), wk = 0.0029586 k( 254) = ( 0.4046267 -0.2141505 0.2141505), wk = 0.0029586 k( 255) = ( 0.4119631 -0.1976774 0.1976774), wk = 0.0029586 k( 256) = ( 0.4192995 -0.1812043 0.1812043), wk = 0.0029586 k( 257) = ( 0.4266359 -0.1647312 0.1647312), wk = 0.0029586 k( 258) = ( 0.4339723 -0.1482581 0.1482581), wk = 0.0029586 k( 259) = ( 0.4413088 -0.1317849 0.1317849), wk = 0.0029586 k( 260) = ( 0.4486452 -0.1153118 0.1153118), wk = 0.0029586 k( 261) = ( 0.4559816 -0.0988387 0.0988387), wk = 0.0029586 k( 262) = ( 0.4633180 -0.0823656 0.0823656), wk = 0.0029586 k( 263) = ( 0.4706544 -0.0658925 0.0658925), wk = 0.0029586 k( 264) = ( 0.4779908 -0.0494194 0.0494193), wk = 0.0029586 k( 265) = ( 0.4853272 -0.0329462 0.0329462), wk = 0.0029586 k( 266) = ( 0.4926636 -0.0164731 0.0164731), wk = 0.0029586 k( 267) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0029586 k( 268) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0029586 k( 269) = ( 0.4916667 0.0083333 0.0083333), wk = 0.0029586 k( 270) = ( 0.4833333 0.0166667 0.0166667), wk = 0.0029586 k( 271) = ( 0.4750000 0.0250000 0.0250000), wk = 0.0029586 k( 272) = ( 0.4666667 0.0333333 0.0333333), wk = 0.0029586 k( 273) = ( 0.4583333 0.0416667 0.0416667), wk = 0.0029586 k( 274) = ( 0.4500000 0.0500000 0.0500000), wk = 0.0029586 k( 275) = ( 0.4416667 0.0583333 0.0583333), wk = 0.0029586 k( 276) = ( 0.4333333 0.0666667 0.0666667), wk = 0.0029586 k( 277) = ( 0.4250000 0.0750000 0.0750000), wk = 0.0029586 k( 278) = ( 0.4166667 0.0833333 0.0833333), wk = 0.0029586 k( 279) = ( 0.4083333 0.0916667 0.0916667), wk = 0.0029586 k( 280) = ( 0.4000000 0.1000000 0.1000000), wk = 0.0029586 k( 281) = ( 0.3916667 0.1083333 0.1083333), wk = 0.0029586 k( 282) = ( 0.3833333 0.1166667 0.1166667), wk = 0.0029586 k( 283) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0029586 k( 284) = ( 0.3666667 0.1333333 0.1333333), wk = 0.0029586 k( 285) = ( 0.3583333 0.1416667 0.1416667), wk = 0.0029586 k( 286) = ( 0.3500000 0.1500000 0.1500000), wk = 0.0029586 k( 287) = ( 0.3416667 0.1583333 0.1583333), wk = 0.0029586 k( 288) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0029586 k( 289) = ( 0.3250000 0.1750000 0.1750000), wk = 0.0029586 k( 290) = ( 0.3166667 0.1833333 0.1833333), wk = 0.0029586 k( 291) = ( 0.3083333 0.1916667 0.1916667), wk = 0.0029586 k( 292) = ( 0.3000000 0.2000000 0.2000000), wk = 0.0029586 k( 293) = ( 0.2916667 0.2083333 0.2083333), wk = 0.0029586 k( 294) = ( 0.2833333 0.2166667 0.2166667), wk = 0.0029586 k( 295) = ( 0.2750000 0.2250000 0.2250000), wk = 0.0029586 k( 296) = ( 0.2666667 0.2333333 0.2333333), wk = 0.0029586 k( 297) = ( 0.2583333 0.2416667 0.2416667), wk = 0.0029586 k( 298) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029586 k( 299) = ( 0.1802537 -0.1802537 0.5116172), wk = 0.0029586 k( 300) = ( 0.1885378 -0.1885378 0.5033331), wk = 0.0029586 k( 301) = ( 0.1968219 -0.1968219 0.4950490), wk = 0.0029586 k( 302) = ( 0.2051060 -0.2051060 0.4867649), wk = 0.0029586 k( 303) = ( 0.2133901 -0.2133901 0.4784808), wk = 0.0029586 k( 304) = ( 0.2216742 -0.2216742 0.4701968), wk = 0.0029586 k( 305) = ( 0.2299583 -0.2299583 0.4619127), wk = 0.0029586 k( 306) = ( 0.2382423 -0.2382423 0.4536286), wk = 0.0029586 k( 307) = ( 0.2465264 -0.2465264 0.4453445), wk = 0.0029586 k( 308) = ( 0.2548105 -0.2548105 0.4370604), wk = 0.0029586 k( 309) = ( 0.2630946 -0.2630946 0.4287763), wk = 0.0029586 k( 310) = ( 0.2713787 -0.2713787 0.4204922), wk = 0.0029586 k( 311) = ( 0.2796628 -0.2796628 0.4122082), wk = 0.0029586 k( 312) = ( 0.2879469 -0.2879469 0.4039241), wk = 0.0029586 k( 313) = ( 0.2962309 -0.2962309 0.3956400), wk = 0.0029586 k( 314) = ( 0.3045150 -0.3045150 0.3873559), wk = 0.0029586 k( 315) = ( 0.3127991 -0.3127991 0.3790718), wk = 0.0029586 k( 316) = ( 0.3210832 -0.3210832 0.3707877), wk = 0.0029586 k( 317) = ( 0.3293673 -0.3293673 0.3625036), wk = 0.0029586 k( 318) = ( 0.3376514 -0.3376514 0.3542195), wk = 0.0029586 k( 319) = ( 0.3459355 -0.3459355 0.3459355), wk = 0.0029586 k( 320) = ( 0.6540645 0.3459355 -0.3459355), wk = 0.0029586 k( 321) = ( 0.6455054 0.3544946 -0.3544946), wk = 0.0029586 k( 322) = ( 0.6369463 0.3630538 -0.3630538), wk = 0.0029586 k( 323) = ( 0.6283871 0.3716129 -0.3716129), wk = 0.0029586 k( 324) = ( 0.6198280 0.3801720 -0.3801720), wk = 0.0029586 k( 325) = ( 0.6112688 0.3887312 -0.3887312), wk = 0.0029586 k( 326) = ( 0.6027097 0.3972903 -0.3972903), wk = 0.0029586 k( 327) = ( 0.5941506 0.4058495 -0.4058495), wk = 0.0029586 k( 328) = ( 0.5855914 0.4144086 -0.4144086), wk = 0.0029586 k( 329) = ( 0.5770323 0.4229677 -0.4229677), wk = 0.0029586 k( 330) = ( 0.5684731 0.4315269 -0.4315269), wk = 0.0029586 k( 331) = ( 0.5599140 0.4400860 -0.4400860), wk = 0.0029586 k( 332) = ( 0.5513548 0.4486452 -0.4486452), wk = 0.0029586 k( 333) = ( 0.5427957 0.4572043 -0.4572043), wk = 0.0029586 k( 334) = ( 0.5342366 0.4657634 -0.4657634), wk = 0.0029586 k( 335) = ( 0.5256774 0.4743226 -0.4743226), wk = 0.0029586 k( 336) = ( 0.5171183 0.4828817 -0.4828817), wk = 0.0029586 k( 337) = ( 0.5085591 0.4914409 -0.4914409), wk = 0.0029586 k( 338) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0029586 Dense grid: 88703 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 34205 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 176, 40) NL pseudopotentials 0.25 Mb ( 88, 184) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.01 Mb ( 1849) G-vector shells 0.01 Mb ( 1710) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.43 Mb ( 176, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.22 Mb ( 184, 2, 40) The potential is recalculated from file : ./BPS4.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 43.1 secs Computing kpt #: 2 total cpu time spent up to now is 44.7 secs Computing kpt #: 3 total cpu time spent up to now is 46.2 secs Computing kpt #: 4 total cpu time spent up to now is 47.7 secs Computing kpt #: 5 total cpu time spent up to now is 49.2 secs Computing kpt #: 6 total cpu time spent up to now is 50.7 secs Computing kpt #: 7 total cpu time spent up to now is 52.2 secs Computing kpt #: 8 total cpu time spent up to now is 53.8 secs Computing kpt #: 9 total cpu time spent up to now is 55.2 secs Computing kpt #: 10 total cpu time spent up to now is 56.6 secs Computing kpt #: 11 total cpu time spent up to now is 58.1 secs Computing kpt #: 12 total cpu time spent up to now is 59.7 secs Computing kpt #: 13 total cpu time spent up to now is 61.0 secs Computing kpt #: 14 total cpu time spent up to now is 62.9 secs Computing kpt #: 15 total cpu time spent up to now is 64.3 secs Computing kpt #: 16 total cpu time spent up to now is 65.6 secs Computing kpt #: 17 total cpu time spent up to now is 66.9 secs Computing kpt #: 18 total cpu time spent up to now is 68.2 secs Computing kpt #: 19 total cpu time spent up to now is 69.6 secs Computing kpt #: 20 total cpu time spent up to now is 70.9 secs Computing kpt #: 21 total cpu time spent up to now is 72.2 secs Computing kpt #: 22 total cpu time spent up to now is 73.4 secs Computing kpt #: 23 total cpu time spent up to now is 74.7 secs Computing kpt #: 24 total cpu time spent up to now is 75.9 secs Computing kpt #: 25 total cpu time spent up to now is 77.2 secs Computing kpt #: 26 total cpu time spent up to now is 78.4 secs Computing kpt #: 27 total cpu time spent up to now is 80.4 secs Computing kpt #: 28 total cpu time spent up to now is 81.7 secs Computing kpt #: 29 total cpu time spent up to now is 82.9 secs Computing kpt #: 30 total cpu time spent up to now is 84.2 secs Computing kpt #: 31 total cpu time spent up to now is 85.4 secs Computing kpt #: 32 total cpu time spent up to now is 86.6 secs Computing kpt #: 33 total cpu time spent up to now is 87.9 secs Computing kpt #: 34 total cpu time spent up to now is 89.2 secs Computing kpt #: 35 total cpu time spent up to now is 90.6 secs Computing kpt #: 36 total cpu time spent up to now is 92.0 secs Computing kpt #: 37 total cpu time spent up to now is 93.4 secs Computing kpt #: 38 total cpu time spent up to now is 94.8 secs Computing kpt #: 39 total cpu time spent up to now is 96.0 secs Computing kpt #: 40 total cpu time spent up to now is 97.2 secs Computing kpt #: 41 total cpu time spent up to now is 98.4 secs Computing kpt #: 42 total cpu time spent up to now is 99.8 secs Computing kpt #: 43 total cpu time spent up to now is 101.0 secs Computing kpt #: 44 total cpu time spent up to now is 102.5 secs Computing kpt #: 45 total cpu time spent up to now is 103.8 secs Computing kpt #: 46 total cpu time spent up to now is 105.0 secs Computing kpt #: 47 total cpu time spent up to now is 106.2 secs Computing kpt #: 48 total cpu time spent up to now is 107.5 secs Computing kpt #: 49 total cpu time spent up to now is 108.8 secs Computing kpt #: 50 total cpu time spent up to now is 110.0 secs Computing kpt #: 51 total cpu time spent up to now is 111.3 secs Computing kpt #: 52 total cpu time spent up to now is 112.6 secs Computing kpt #: 53 total cpu time spent up to now is 113.9 secs Computing kpt #: 54 total cpu time spent up to now is 115.1 secs Computing kpt #: 55 total cpu time spent up to now is 116.3 secs Computing kpt #: 56 total cpu time spent up to now is 117.6 secs Computing kpt #: 57 total cpu time spent up to now is 118.9 secs Computing kpt #: 58 total cpu time spent up to now is 120.2 secs Computing kpt #: 59 total cpu time spent up to now is 121.4 secs Computing kpt #: 60 total cpu time spent up to now is 122.6 secs Computing kpt #: 61 total cpu time spent up to now is 124.1 secs Computing kpt #: 62 total cpu time spent up to now is 125.4 secs Computing kpt #: 63 total cpu time spent up to now is 126.6 secs Computing kpt #: 64 total cpu time spent up to now is 127.8 secs Computing kpt #: 65 total cpu time spent up to now is 129.1 secs Computing kpt #: 66 total cpu time spent up to now is 130.6 secs Computing kpt #: 67 total cpu time spent up to now is 132.0 secs Computing kpt #: 68 total cpu time spent up to now is 133.4 secs Computing kpt #: 69 total cpu time spent up to now is 134.9 secs Computing kpt #: 70 total cpu time spent up to now is 136.2 secs Computing kpt #: 71 total cpu time spent up to now is 137.7 secs Computing kpt #: 72 total cpu time spent up to now is 139.1 secs Computing kpt #: 73 total cpu time spent up to now is 140.5 secs Computing kpt #: 74 total cpu time spent up to now is 141.8 secs Computing kpt #: 75 total cpu time spent up to now is 143.3 secs Computing kpt #: 76 total cpu time spent up to now is 144.7 secs Computing kpt #: 77 total cpu time spent up to now is 146.0 secs Computing kpt #: 78 total cpu time spent up to now is 147.2 secs Computing kpt #: 79 total cpu time spent up to now is 148.5 secs Computing kpt #: 80 total cpu time spent up to now is 150.0 secs Computing kpt #: 81 total cpu time spent up to now is 151.2 secs Computing kpt #: 82 total cpu time spent up to now is 152.5 secs Computing kpt #: 83 total cpu time spent up to now is 153.8 secs Computing kpt #: 84 total cpu time spent up to now is 155.0 secs Computing kpt #: 85 total cpu time spent up to now is 156.3 secs Computing kpt #: 86 total cpu time spent up to now is 157.6 secs Computing kpt #: 87 total cpu time spent up to now is 158.8 secs Computing kpt #: 88 total cpu time spent up to now is 160.0 secs Computing kpt #: 89 total cpu time spent up to now is 161.4 secs Computing kpt #: 90 total cpu time spent up to now is 162.6 secs Computing kpt #: 91 total cpu time spent up to now is 163.9 secs Computing kpt #: 92 total cpu time spent up to now is 165.2 secs Computing kpt #: 93 total cpu time spent up to now is 166.5 secs Computing kpt #: 94 total cpu time spent up to now is 167.8 secs Computing kpt #: 95 total cpu time spent up to now is 169.0 secs Computing kpt #: 96 total cpu time spent up to now is 170.3 secs Computing kpt #: 97 total cpu time spent up to now is 171.5 secs Computing kpt #: 98 total cpu time spent up to now is 172.8 secs Computing kpt #: 99 total cpu time spent up to now is 174.0 secs Computing kpt #: 100 total cpu time spent up to now is 175.3 secs Computing kpt #: 101 total cpu time spent up to now is 176.5 secs Computing kpt #: 102 total cpu time spent up to now is 177.8 secs Computing kpt #: 103 total cpu time spent up to now is 179.2 secs Computing kpt #: 104 total cpu time spent up to now is 180.4 secs Computing kpt #: 105 total cpu time spent up to now is 181.7 secs Computing kpt #: 106 total cpu time spent up to now is 183.2 secs Computing kpt #: 107 total cpu time spent up to now is 184.6 secs Computing kpt #: 108 total cpu time spent up to now is 185.8 secs Computing kpt #: 109 total cpu time spent up to now is 187.0 secs Computing kpt #: 110 total cpu time spent up to now is 188.3 secs Computing kpt #: 111 total cpu time spent up to now is 189.6 secs Computing kpt #: 112 total cpu time spent up to now is 191.1 secs Computing kpt #: 113 total cpu time spent up to now is 192.3 secs Computing kpt #: 114 total cpu time spent up to now is 193.6 secs Computing kpt #: 115 total cpu time spent up to now is 194.8 secs Computing kpt #: 116 total cpu time spent up to now is 196.0 secs Computing kpt #: 117 total cpu time spent up to now is 197.3 secs Computing kpt #: 118 total cpu time spent up to now is 198.5 secs Computing kpt #: 119 total cpu time spent up to now is 199.8 secs Computing kpt #: 120 total cpu time spent up to now is 201.0 secs Computing kpt #: 121 total cpu time spent up to now is 202.3 secs Computing kpt #: 122 total cpu time spent up to now is 203.7 secs Computing kpt #: 123 total cpu time spent up to now is 204.9 secs Computing kpt #: 124 total cpu time spent up to now is 206.1 secs Computing kpt #: 125 total cpu time spent up to now is 207.4 secs Computing kpt #: 126 total cpu time spent up to now is 208.6 secs Computing kpt #: 127 total cpu time spent up to now is 209.9 secs Computing kpt #: 128 total cpu time spent up to now is 211.1 secs Computing kpt #: 129 total cpu time spent up to now is 212.3 secs Computing kpt #: 130 total cpu time spent up to now is 213.7 secs Computing kpt #: 131 total cpu time spent up to now is 215.0 secs Computing kpt #: 132 total cpu time spent up to now is 216.3 secs Computing kpt #: 133 total cpu time spent up to now is 217.5 secs Computing kpt #: 134 total cpu time spent up to now is 218.7 secs Computing kpt #: 135 total cpu time spent up to now is 220.0 secs Computing kpt #: 136 total cpu time spent up to now is 221.3 secs Computing kpt #: 137 total cpu time spent up to now is 222.6 secs Computing kpt #: 138 total cpu time spent up to now is 224.2 secs Computing kpt #: 139 total cpu time spent up to now is 225.4 secs Computing kpt #: 140 total cpu time spent up to now is 226.7 secs Computing kpt #: 141 total cpu time spent up to now is 228.6 secs Computing kpt #: 142 total cpu time spent up to now is 229.8 secs Computing kpt #: 143 total cpu time spent up to now is 231.1 secs Computing kpt #: 144 total cpu time spent up to now is 232.3 secs Computing kpt #: 145 total cpu time spent up to now is 233.7 secs Computing kpt #: 146 total cpu time spent up to now is 235.1 secs Computing kpt #: 147 total cpu time spent up to now is 236.3 secs Computing kpt #: 148 total cpu time spent up to now is 237.6 secs Computing kpt #: 149 total cpu time spent up to now is 238.9 secs Computing kpt #: 150 total cpu time spent up to now is 240.1 secs Computing kpt #: 151 total cpu time spent up to now is 241.4 secs Computing kpt #: 152 total cpu time spent up to now is 242.6 secs Computing kpt #: 153 total cpu time spent up to now is 243.8 secs Computing kpt #: 154 total cpu time spent up to now is 245.1 secs Computing kpt #: 155 total cpu time spent up to now is 246.4 secs Computing kpt #: 156 total cpu time spent up to now is 247.6 secs Computing kpt #: 157 total cpu time spent up to now is 248.8 secs Computing kpt #: 158 total cpu time spent up to now is 250.1 secs Computing kpt #: 159 total cpu time spent up to now is 251.6 secs Computing kpt #: 160 total cpu time spent up to now is 252.9 secs Computing kpt #: 161 total cpu time spent up to now is 254.2 secs Computing kpt #: 162 total cpu time spent up to now is 255.6 secs Computing kpt #: 163 total cpu time spent up to now is 256.9 secs Computing kpt #: 164 total cpu time spent up to now is 258.2 secs Computing kpt #: 165 total cpu time spent up to now is 259.5 secs Computing kpt #: 166 total cpu time spent up to now is 260.9 secs Computing kpt #: 167 total cpu time spent up to now is 262.2 secs Computing kpt #: 168 total cpu time spent up to now is 263.7 secs Computing kpt #: 169 total cpu time spent up to now is 265.0 secs Computing kpt #: 170 total cpu time spent up to now is 266.4 secs Computing kpt #: 171 total cpu time spent up to now is 267.9 secs Computing kpt #: 172 total cpu time spent up to now is 269.3 secs Computing kpt #: 173 total cpu time spent up to now is 270.6 secs Computing kpt #: 174 total cpu time spent up to now is 271.9 secs Computing kpt #: 175 total cpu time spent up to now is 273.3 secs Computing kpt #: 176 total cpu time spent up to now is 274.9 secs Computing kpt #: 177 total cpu time spent up to now is 276.2 secs Computing kpt #: 178 total cpu time spent up to now is 277.5 secs Computing kpt #: 179 total cpu time spent up to now is 278.9 secs Computing kpt #: 180 total cpu time spent up to now is 280.3 secs Computing kpt #: 181 total cpu time spent up to now is 281.8 secs Computing kpt #: 182 total cpu time spent up to now is 283.1 secs Computing kpt #: 183 total cpu time spent up to now is 284.4 secs Computing kpt #: 184 total cpu time spent up to now is 285.8 secs Computing kpt #: 185 total cpu time spent up to now is 287.2 secs Computing kpt #: 186 total cpu time spent up to now is 288.5 secs Computing kpt #: 187 total cpu time spent up to now is 289.8 secs Computing kpt #: 188 total cpu time spent up to now is 291.1 secs Computing kpt #: 189 total cpu time spent up to now is 292.4 secs Computing kpt #: 190 total cpu time spent up to now is 293.8 secs Computing kpt #: 191 total cpu time spent up to now is 295.2 secs Computing kpt #: 192 total cpu time spent up to now is 296.6 secs Computing kpt #: 193 total cpu time spent up to now is 298.0 secs Computing kpt #: 194 total cpu time spent up to now is 299.5 secs Computing kpt #: 195 total cpu time spent up to now is 300.9 secs Computing kpt #: 196 total cpu time spent up to now is 302.3 secs Computing kpt #: 197 total cpu time spent up to now is 303.8 secs Computing kpt #: 198 total cpu time spent up to now is 305.3 secs Computing kpt #: 199 total cpu time spent up to now is 306.8 secs Computing kpt #: 200 total cpu time spent up to now is 308.2 secs Computing kpt #: 201 total cpu time spent up to now is 309.7 secs Computing kpt #: 202 total cpu time spent up to now is 311.3 secs Computing kpt #: 203 total cpu time spent up to now is 312.8 secs Computing kpt #: 204 total cpu time spent up to now is 314.3 secs Computing kpt #: 205 total cpu time spent up to now is 316.0 secs Computing kpt #: 206 total cpu time spent up to now is 317.5 secs Computing kpt #: 207 total cpu time spent up to now is 319.4 secs Computing kpt #: 208 total cpu time spent up to now is 321.0 secs Computing kpt #: 209 total cpu time spent up to now is 322.9 secs Computing kpt #: 210 total cpu time spent up to now is 325.5 secs Computing kpt #: 211 total cpu time spent up to now is 327.1 secs Computing kpt #: 212 total cpu time spent up to now is 329.0 secs Computing kpt #: 213 total cpu time spent up to now is 331.5 secs Computing kpt #: 214 total cpu time spent up to now is 333.9 secs Computing kpt #: 215 total cpu time spent up to now is 335.9 secs Computing kpt #: 216 total cpu time spent up to now is 337.3 secs Computing kpt #: 217 total cpu time spent up to now is 338.8 secs Computing kpt #: 218 total cpu time spent up to now is 340.2 secs Computing kpt #: 219 total cpu time spent up to now is 341.7 secs Computing kpt #: 220 total cpu time spent up to now is 343.2 secs Computing kpt #: 221 total cpu time spent up to now is 344.6 secs Computing kpt #: 222 total cpu time spent up to now is 346.0 secs Computing kpt #: 223 total cpu time spent up to now is 347.4 secs Computing kpt #: 224 total cpu time spent up to now is 348.8 secs Computing kpt #: 225 total cpu time spent up to now is 350.2 secs Computing kpt #: 226 total cpu time spent up to now is 351.6 secs Computing kpt #: 227 total cpu time spent up to now is 353.0 secs Computing kpt #: 228 total cpu time spent up to now is 354.4 secs Computing kpt #: 229 total cpu time spent up to now is 355.7 secs Computing kpt #: 230 total cpu time spent up to now is 357.0 secs Computing kpt #: 231 total cpu time spent up to now is 358.3 secs Computing kpt #: 232 total cpu time spent up to now is 359.6 secs Computing kpt #: 233 total cpu time spent up to now is 360.9 secs Computing kpt #: 234 total cpu time spent up to now is 362.1 secs Computing kpt #: 235 total cpu time spent up to now is 363.5 secs Computing kpt #: 236 total cpu time spent up to now is 364.9 secs Computing kpt #: 237 total cpu time spent up to now is 366.2 secs Computing kpt #: 238 total cpu time spent up to now is 367.5 secs Computing kpt #: 239 total cpu time spent up to now is 368.7 secs Computing kpt #: 240 total cpu time spent up to now is 370.1 secs Computing kpt #: 241 total cpu time spent up to now is 371.4 secs Computing kpt #: 242 total cpu time spent up to now is 372.7 secs Computing kpt #: 243 total cpu time spent up to now is 373.9 secs Computing kpt #: 244 total cpu time spent up to now is 375.2 secs Computing kpt #: 245 total cpu time spent up to now is 376.5 secs Computing kpt #: 246 total cpu time spent up to now is 377.8 secs Computing kpt #: 247 total cpu time spent up to now is 379.2 secs Computing kpt #: 248 total cpu time spent up to now is 380.4 secs Computing kpt #: 249 total cpu time spent up to now is 381.8 secs Computing kpt #: 250 total cpu time spent up to now is 383.1 secs Computing kpt #: 251 total cpu time spent up to now is 384.4 secs Computing kpt #: 252 total cpu time spent up to now is 385.7 secs Computing kpt #: 253 total cpu time spent up to now is 387.2 secs Computing kpt #: 254 total cpu time spent up to now is 388.5 secs Computing kpt #: 255 total cpu time spent up to now is 389.9 secs Computing kpt #: 256 total cpu time spent up to now is 391.2 secs Computing kpt #: 257 total cpu time spent up to now is 392.5 secs Computing kpt #: 258 total cpu time spent up to now is 393.9 secs Computing kpt #: 259 total cpu time spent up to now is 395.3 secs Computing kpt #: 260 total cpu time spent up to now is 396.7 secs Computing kpt #: 261 total cpu time spent up to now is 398.1 secs Computing kpt #: 262 total cpu time spent up to now is 399.5 secs Computing kpt #: 263 total cpu time spent up to now is 401.0 secs Computing kpt #: 264 total cpu time spent up to now is 402.4 secs Computing kpt #: 265 total cpu time spent up to now is 403.8 secs Computing kpt #: 266 total cpu time spent up to now is 405.3 secs Computing kpt #: 267 total cpu time spent up to now is 406.7 secs Computing kpt #: 268 total cpu time spent up to now is 408.1 secs Computing kpt #: 269 total cpu time spent up to now is 409.5 secs Computing kpt #: 270 total cpu time spent up to now is 410.8 secs Computing kpt #: 271 total cpu time spent up to now is 412.2 secs Computing kpt #: 272 total cpu time spent up to now is 413.6 secs Computing kpt #: 273 total cpu time spent up to now is 415.0 secs Computing kpt #: 274 total cpu time spent up to now is 416.4 secs Computing kpt #: 275 total cpu time spent up to now is 417.7 secs Computing kpt #: 276 total cpu time spent up to now is 419.4 secs Computing kpt #: 277 total cpu time spent up to now is 420.8 secs Computing kpt #: 278 total cpu time spent up to now is 422.2 secs Computing kpt #: 279 total cpu time spent up to now is 423.6 secs Computing kpt #: 280 total cpu time spent up to now is 424.9 secs Computing kpt #: 281 total cpu time spent up to now is 426.1 secs Computing kpt #: 282 total cpu time spent up to now is 427.5 secs Computing kpt #: 283 total cpu time spent up to now is 428.8 secs Computing kpt #: 284 total cpu time spent up to now is 430.0 secs Computing kpt #: 285 total cpu time spent up to now is 431.3 secs Computing kpt #: 286 total cpu time spent up to now is 432.5 secs Computing kpt #: 287 total cpu time spent up to now is 433.7 secs Computing kpt #: 288 total cpu time spent up to now is 435.0 secs Computing kpt #: 289 total cpu time spent up to now is 436.3 secs Computing kpt #: 290 total cpu time spent up to now is 437.7 secs Computing kpt #: 291 total cpu time spent up to now is 438.9 secs Computing kpt #: 292 total cpu time spent up to now is 440.1 secs Computing kpt #: 293 total cpu time spent up to now is 441.4 secs Computing kpt #: 294 total cpu time spent up to now is 442.7 secs Computing kpt #: 295 total cpu time spent up to now is 443.9 secs Computing kpt #: 296 total cpu time spent up to now is 445.1 secs Computing kpt #: 297 total cpu time spent up to now is 446.4 secs Computing kpt #: 298 total cpu time spent up to now is 447.6 secs Computing kpt #: 299 total cpu time spent up to now is 448.9 secs Computing kpt #: 300 total cpu time spent up to now is 450.4 secs Computing kpt #: 301 total cpu time spent up to now is 451.6 secs Computing kpt #: 302 total cpu time spent up to now is 452.9 secs Computing kpt #: 303 total cpu time spent up to now is 454.2 secs Computing kpt #: 304 total cpu time spent up to now is 455.7 secs Computing kpt #: 305 total cpu time spent up to now is 456.9 secs Computing kpt #: 306 total cpu time spent up to now is 458.3 secs Computing kpt #: 307 total cpu time spent up to now is 459.8 secs Computing kpt #: 308 total cpu time spent up to now is 461.0 secs Computing kpt #: 309 total cpu time spent up to now is 462.3 secs Computing kpt #: 310 total cpu time spent up to now is 463.7 secs Computing kpt #: 311 total cpu time spent up to now is 465.3 secs Computing kpt #: 312 total cpu time spent up to now is 466.6 secs Computing kpt #: 313 total cpu time spent up to now is 467.8 secs Computing kpt #: 314 total cpu time spent up to now is 469.1 secs Computing kpt #: 315 total cpu time spent up to now is 470.4 secs Computing kpt #: 316 total cpu time spent up to now is 471.8 secs Computing kpt #: 317 total cpu time spent up to now is 473.3 secs Computing kpt #: 318 total cpu time spent up to now is 474.6 secs Computing kpt #: 319 total cpu time spent up to now is 476.4 secs Computing kpt #: 320 total cpu time spent up to now is 477.6 secs Computing kpt #: 321 total cpu time spent up to now is 479.0 secs Computing kpt #: 322 total cpu time spent up to now is 480.3 secs Computing kpt #: 323 total cpu time spent up to now is 481.7 secs Computing kpt #: 324 total cpu time spent up to now is 483.0 secs Computing kpt #: 325 total cpu time spent up to now is 484.5 secs Computing kpt #: 326 total cpu time spent up to now is 485.8 secs Computing kpt #: 327 total cpu time spent up to now is 487.2 secs Computing kpt #: 328 total cpu time spent up to now is 488.5 secs Computing kpt #: 329 total cpu time spent up to now is 489.9 secs Computing kpt #: 330 total cpu time spent up to now is 491.2 secs Computing kpt #: 331 total cpu time spent up to now is 492.8 secs Computing kpt #: 332 total cpu time spent up to now is 494.3 secs Computing kpt #: 333 total cpu time spent up to now is 495.7 secs Computing kpt #: 334 total cpu time spent up to now is 497.2 secs Computing kpt #: 335 total cpu time spent up to now is 498.7 secs Computing kpt #: 336 total cpu time spent up to now is 500.1 secs Computing kpt #: 337 total cpu time spent up to now is 501.6 secs Computing kpt #: 338 total cpu time spent up to now is 503.1 secs ethr = 3.13E-11, avg # of iterations = 25.5 total cpu time spent up to now is 503.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4269 PWs) bands (ev): -12.4072 -12.4072 -9.4847 -9.4847 -8.9025 -8.9025 -8.5898 -8.5898 -6.2569 -6.2569 -2.8424 -2.8424 -2.1969 -2.1969 -1.4047 -1.4047 -1.2770 -1.2770 -0.0560 -0.0560 0.0340 0.0340 1.2439 1.2439 1.9165 1.9165 2.8111 2.8111 3.0228 3.0228 3.0485 3.0485 5.6006 5.6006 6.2236 6.2236 7.6990 7.6990 8.5343 8.5343 k =-0.0082 0.0096 0.0134 ( 4273 PWs) bands (ev): -12.4061 -12.4061 -9.4888 -9.4888 -8.9026 -8.9025 -8.5900 -8.5898 -6.2520 -6.2520 -2.8419 -2.8419 -2.1957 -2.1956 -1.4098 -1.4072 -1.2836 -1.2809 -0.0540 -0.0496 0.0389 0.0437 1.2446 1.2447 1.9101 1.9101 2.8100 2.8115 3.0199 3.0206 3.0471 3.0488 5.6024 5.6035 6.2241 6.2250 7.6983 7.6988 8.5264 8.5265 k =-0.0163 0.0192 0.0269 ( 4277 PWs) bands (ev): -12.4029 -12.4029 -9.5009 -9.5009 -8.9025 -8.9023 -8.5905 -8.5902 -6.2375 -6.2375 -2.8403 -2.8402 -2.1919 -2.1917 -1.4223 -1.4172 -1.3003 -1.2950 -0.0431 -0.0349 0.0582 0.0669 1.2468 1.2471 1.8910 1.8911 2.8082 2.8113 3.0121 3.0135 3.0445 3.0478 5.6088 5.6110 6.2265 6.2283 7.6968 7.6977 8.5035 8.5036 k =-0.0245 0.0288 0.0403 ( 4281 PWs) bands (ev): -12.3974 -12.3974 -9.5209 -9.5209 -8.9024 -8.9021 -8.5913 -8.5909 -6.2136 -6.2136 -2.8376 -2.8375 -2.1856 -2.1853 -1.4417 -1.4342 -1.3258 -1.3181 -0.0233 -0.0125 0.0906 0.1022 1.2506 1.2510 1.8595 1.8597 2.8059 2.8106 2.9995 3.0017 3.0408 3.0457 5.6194 5.6226 6.2309 6.2336 7.6944 7.6957 8.4669 8.4671 k =-0.0326 0.0384 0.0538 ( 4295 PWs) bands (ev): -12.3897 -12.3897 -9.5483 -9.5483 -8.9023 -8.9018 -8.5924 -8.5919 -6.1808 -6.1808 -2.8338 -2.8338 -2.1768 -2.1764 -1.4672 -1.4577 -1.3585 -1.3489 0.0049 0.0173 0.1341 0.1476 1.2558 1.2564 1.8161 1.8164 2.8031 2.8093 2.9825 2.9853 3.0360 3.0425 5.6335 5.6377 6.2373 6.2408 7.6908 7.6925 8.4186 8.4187 k =-0.0408 0.0480 0.0672 ( 4297 PWs) bands (ev): -12.3799 -12.3799 -9.5826 -9.5826 -8.9020 -8.9015 -8.5939 -8.5932 -6.1396 -6.1395 -2.8290 -2.8290 -2.1654 -2.1649 -1.4980 -1.4870 -1.3967 -1.3856 0.0404 0.0539 0.1866 0.2012 1.2625 1.2633 1.7613 1.7619 2.7999 2.8077 2.9614 2.9647 3.0301 3.0381 5.6501 5.6552 6.2458 6.2501 7.6858 7.6879 8.3602 8.3604 k =-0.0489 0.0576 0.0806 ( 4293 PWs) bands (ev): -12.3679 -12.3679 -9.6233 -9.6233 -8.9018 -8.9011 -8.5956 -8.5949 -6.0906 -6.0906 -2.8232 -2.8231 -2.1514 -2.1509 -1.5334 -1.5214 -1.4383 -1.4263 0.0824 0.0965 0.2460 0.2615 1.2703 1.2715 1.6960 1.6970 2.7965 2.8059 2.9366 2.9405 3.0231 3.0327 5.6683 5.6742 6.2564 6.2616 7.6791 7.6815 8.2938 8.2939 k =-0.0571 0.0672 0.0941 ( 4301 PWs) bands (ev): -12.3537 -12.3537 -9.6696 -9.6696 -8.9015 -8.9008 -8.5977 -8.5968 -6.0348 -6.0347 -2.8164 -2.8163 -2.1349 -2.1343 -1.5725 -1.5603 -1.4816 -1.4695 0.1296 0.1441 0.3108 0.3267 1.2792 1.2809 1.6211 1.6228 2.7931 2.8042 2.9087 2.9129 3.0151 3.0263 5.6870 5.6935 6.2694 6.2752 7.6704 7.6731 8.2208 8.2209 k =-0.0652 0.0768 0.1075 ( 4287 PWs) bands (ev): -12.3374 -12.3374 -9.7210 -9.7209 -8.9012 -8.9004 -8.6001 -8.5991 -5.9727 -5.9726 -2.8085 -2.8084 -2.1159 -2.1151 -1.6146 -1.6031 -1.5251 -1.5139 0.1810 0.1957 0.3794 0.3955 1.2882 1.2911 1.5380 1.5408 2.7898 2.8026 2.8780 2.8825 3.0061 3.0189 5.7049 5.7121 6.2846 6.2911 7.6593 7.6624 8.1429 8.1430 k =-0.0734 0.0864 0.1209 ( 4287 PWs) bands (ev): -12.3189 -12.3189 -9.7767 -9.7766 -8.9009 -8.9000 -8.6028 -8.6018 -5.9051 -5.9051 -2.7997 -2.7996 -2.0943 -2.0935 -1.6590 -1.6491 -1.5678 -1.5583 0.2357 0.2504 0.4504 0.4667 1.2950 1.3006 1.4489 1.4546 2.7869 2.8015 2.8451 2.8498 2.9963 3.0108 5.7211 5.7287 6.3022 6.3094 7.6456 7.6490 8.0614 8.0615 k =-0.0815 0.0960 0.1344 ( 4279 PWs) bands (ev): -12.2982 -12.2982 -9.8361 -9.8361 -8.9006 -8.8996 -8.6059 -8.6047 -5.8329 -5.8329 -2.7900 -2.7898 -2.0702 -2.0692 -1.7051 -1.6972 -1.6092 -1.6018 0.2928 0.3075 0.5226 0.5390 1.2844 1.2967 1.3674 1.3799 2.7844 2.8001 2.8114 2.8153 2.9856 3.0020 5.7345 5.7425 6.3223 6.3300 7.6290 7.6326 7.9777 7.9778 k =-0.0897 0.1056 0.1478 ( 4271 PWs) bands (ev): -12.2754 -12.2754 -9.8987 -9.8986 -8.9004 -8.8993 -8.6093 -8.6081 -5.7568 -5.7568 -2.7794 -2.7792 -2.0435 -2.0425 -1.7521 -1.7464 -1.6490 -1.6439 0.3516 0.3662 0.5950 0.6115 1.2159 1.2249 1.3490 1.3583 2.7728 2.7756 2.7864 2.8032 2.9743 2.9928 5.7443 5.7526 6.3448 6.3531 7.6091 7.6130 7.8926 7.8928 k =-0.0978 0.1152 0.1613 ( 4277 PWs) bands (ev): -12.2505 -12.2505 -9.9639 -9.9638 -8.9002 -8.8990 -8.6131 -8.6118 -5.6776 -5.6775 -2.7680 -2.7677 -2.0144 -2.0134 -1.7993 -1.7958 -1.6872 -1.6844 0.4113 0.4258 0.6666 0.6831 1.1138 1.1193 1.3604 1.3663 2.7355 2.7400 2.7842 2.8053 2.9624 2.9833 5.7498 5.7582 6.3698 6.3785 7.5858 7.5899 7.8073 7.8075 k =-0.1060 0.1248 0.1747 ( 4265 PWs) bands (ev): -12.2235 -12.2235 -10.0312 -10.0311 -8.9001 -8.8988 -8.6173 -8.6159 -5.5958 -5.5957 -2.7557 -2.7555 -1.9829 -1.9819 -1.8460 -1.8446 -1.7236 -1.7228 0.4714 0.4857 0.7362 0.7529 1.0017 1.0062 1.3763 1.3809 2.6972 2.7019 2.7852 2.8094 2.9501 2.9739 5.7503 5.7588 6.3972 6.4063 7.5589 7.5633 7.7223 7.7227 k =-0.1142 0.1344 0.1881 ( 4265 PWs) bands (ev): -12.1944 -12.1944 -10.1001 -10.1001 -8.9001 -8.8987 -8.6218 -8.6203 -5.5123 -5.5122 -2.7428 -2.7425 -1.9490 -1.9486 -1.8922 -1.8912 -1.7590 -1.7580 0.5311 0.5454 0.8013 0.8202 0.8849 0.8906 1.3941 1.3981 2.6587 2.6633 2.7877 2.8156 2.9377 2.9651 5.7455 5.7540 6.4268 6.4362 7.5284 7.5332 7.6384 7.6391 k =-0.1223 0.1440 0.2016 ( 4251 PWs) bands (ev): -12.1632 -12.1632 -10.1703 -10.1702 -8.9002 -8.8988 -8.6268 -8.6252 -5.4276 -5.4275 -2.7291 -2.7288 -1.9398 -1.9381 -1.9130 -1.9082 -1.7929 -1.7902 0.5896 0.6043 0.7636 0.7652 0.8718 0.8841 1.4130 1.4167 2.6202 2.6247 2.7914 2.8239 2.9255 2.9573 5.7353 5.7437 6.4585 6.4682 7.4941 7.4995 7.5563 7.5576 k =-0.1305 0.1536 0.2150 ( 4265 PWs) bands (ev): -12.1300 -12.1300 -10.2413 -10.2413 -8.9004 -8.8989 -8.6321 -8.6304 -5.3425 -5.3424 -2.7148 -2.7145 -1.9820 -1.9805 -1.8756 -1.8717 -1.8244 -1.8195 0.6293 0.6428 0.6612 0.6620 0.9300 0.9438 1.4326 1.4362 2.5823 2.5866 2.7961 2.8343 2.9140 2.9514 5.7195 5.7278 6.4921 6.5019 7.4538 7.4612 7.4774 7.4807 k =-0.1386 0.1632 0.2284 ( 4265 PWs) bands (ev): -12.0947 -12.0947 -10.3129 -10.3128 -8.9008 -8.8993 -8.6378 -8.6361 -5.2574 -5.2573 -2.7001 -2.6997 -2.0235 -2.0208 -1.8534 -1.8533 -1.8316 -1.8291 0.5172 0.5200 0.7066 0.7179 0.9850 0.9987 1.4526 1.4562 2.5454 2.5495 2.8010 2.8457 2.9045 2.9483 5.6984 5.7064 6.5272 6.5371 7.3930 7.3962 7.4239 7.4247 k =-0.1468 0.1729 0.2419 ( 4263 PWs) bands (ev): -12.0575 -12.0574 -10.3847 -10.3846 -8.9014 -8.8998 -8.6439 -8.6422 -5.1731 -5.1730 -2.6848 -2.6844 -2.0625 -2.0587 -1.8795 -1.8753 -1.7907 -1.7898 0.3949 0.3971 0.7602 0.7717 1.0349 1.0484 1.4727 1.4765 2.5100 2.5139 2.8051 2.8548 2.9007 2.9494 5.6721 5.6798 6.5634 6.5733 7.3200 7.3212 7.3796 7.3820 k =-0.1549 0.1825 0.2553 ( 4255 PWs) bands (ev): -12.0182 -12.0182 -10.4564 -10.4564 -8.9022 -8.9006 -8.6505 -8.6487 -5.0902 -5.0901 -2.6692 -2.6688 -2.0987 -2.0941 -1.9029 -1.8974 -1.7480 -1.7467 0.2735 0.2756 0.8116 0.8229 1.0792 1.0923 1.4926 1.4966 2.4766 2.4802 2.8076 2.8558 2.9083 2.9554 5.6410 5.6485 6.6002 6.6100 7.2480 7.2486 7.3352 7.3379 k =-0.1631 0.1921 0.2688 ( 4255 PWs) bands (ev): -11.9771 -11.9771 -10.5279 -10.5278 -8.9032 -8.9016 -8.6574 -8.6556 -5.0092 -5.0091 -2.6534 -2.6529 -2.1319 -2.1267 -1.9234 -1.9170 -1.7045 -1.7030 0.1546 0.1568 0.8603 0.8712 1.1176 1.1302 1.5119 1.5162 2.4458 2.4491 2.8080 2.8498 2.9261 2.9669 5.6057 5.6128 6.6369 6.6464 7.1785 7.1788 7.2902 7.2928 k =-0.1712 0.2017 0.2822 ( 4253 PWs) bands (ev): -11.9341 -11.9341 -10.5988 -10.5988 -8.9045 -8.9028 -8.6647 -8.6628 -4.9308 -4.9307 -2.6374 -2.6369 -2.1620 -2.1562 -1.9409 -1.9338 -1.6610 -1.6595 0.0397 0.0420 0.9057 0.9162 1.1501 1.1621 1.5302 1.5349 2.4182 2.4210 2.8063 2.8417 2.9490 2.9831 5.5666 5.5734 6.6727 6.6816 7.1120 7.1120 7.2454 7.2477 k =-0.1794 0.2113 0.2956 ( 4258 PWs) bands (ev): -11.8894 -11.8894 -10.6689 -10.6689 -8.9059 -8.9042 -8.6724 -8.6705 -4.8556 -4.8555 -2.6214 -2.6208 -2.1889 -2.1826 -1.9553 -1.9477 -1.6187 -1.6173 -0.0694 -0.0669 0.9475 0.9575 1.1766 1.1880 1.5471 1.5522 2.3943 2.3967 2.8033 2.8333 2.9743 3.0031 5.5244 5.5307 6.7064 6.7145 7.0482 7.0485 7.2021 7.2037 k =-0.1875 0.2209 0.3091 ( 4254 PWs) bands (ev): -11.8430 -11.8429 -10.7381 -10.7380 -8.9077 -8.9060 -8.6805 -8.6786 -4.7843 -4.7842 -2.6055 -2.6049 -2.2125 -2.2058 -1.9667 -1.9586 -1.5791 -1.5778 -0.1706 -0.1678 0.9855 0.9949 1.1975 1.2082 1.5620 1.5676 2.3748 2.3768 2.7996 2.8255 3.0006 3.0253 5.4795 5.4855 6.7367 6.7435 6.9876 6.9882 7.1619 7.1625 k =-0.1957 0.2305 0.3225 ( 4254 PWs) bands (ev): -11.7950 -11.7950 -10.8060 -10.8059 -8.9097 -8.9080 -8.6890 -8.6871 -4.7174 -4.7174 -2.5899 -2.5892 -2.2327 -2.2256 -1.9749 -1.9663 -1.5441 -1.5431 -0.2614 -0.2581 1.0193 1.0281 1.2130 1.2230 1.5745 1.5807 2.3603 2.3618 2.7957 2.8186 3.0266 3.0481 5.4326 5.4382 6.7620 6.7669 6.9302 6.9311 7.1257 7.1266 k =-0.2039 0.2401 0.3359 ( 4252 PWs) bands (ev): -11.7457 -11.7457 -10.8723 -10.8722 -8.9120 -8.9103 -8.6978 -8.6959 -4.6559 -4.6558 -2.5746 -2.5739 -2.2495 -2.2420 -1.9799 -1.9710 -1.5161 -1.5155 -0.3386 -0.3347 1.0488 1.0570 1.2236 1.2328 1.5843 1.5911 2.3513 2.3523 2.7921 2.8127 3.0509 3.0701 5.3843 5.3894 6.7803 6.7827 6.8762 6.8774 7.0955 7.0985 k =-0.2120 0.2497 0.3494 ( 4250 PWs) bands (ev): -11.6954 -11.6953 -10.9366 -10.9366 -8.9146 -8.9129 -8.7070 -8.7051 -4.6002 -4.6002 -2.5599 -2.5591 -2.2627 -2.2550 -1.9816 -1.9724 -1.4977 -1.4976 -0.3990 -0.3943 1.0739 1.0812 1.2298 1.2381 1.5911 1.5985 2.3481 2.3485 2.7889 2.8078 3.0724 3.0897 5.3350 5.3398 6.7888 6.7897 6.8259 6.8279 7.0736 7.0791 k =-0.2202 0.2593 0.3628 ( 4254 PWs) bands (ev): -11.6445 -11.6445 -10.9985 -10.9984 -8.9175 -8.9158 -8.7165 -8.7147 -4.5513 -4.5513 -2.5459 -2.5451 -2.2723 -2.2644 -1.9802 -1.9707 -1.4916 -1.4912 -0.4396 -0.4341 1.0943 1.1008 1.2321 1.2394 1.5948 1.6028 2.3509 2.3509 2.7862 2.8038 3.0897 3.1056 5.2854 5.2897 6.7739 6.7754 6.7942 6.7943 7.0603 7.0681 k =-0.2283 0.2689 0.3763 ( 4262 PWs) bands (ev): -11.5940 -11.5940 -11.0568 -11.0568 -8.9206 -8.9189 -8.7263 -8.7245 -4.5099 -4.5098 -2.5328 -2.5319 -2.2784 -2.2702 -1.9754 -1.9658 -1.4985 -1.4976 -0.4588 -0.4525 1.1101 1.1155 1.2311 1.2373 1.5955 1.6042 2.3591 2.3597 2.7839 2.8006 3.1016 3.1165 5.2358 5.2398 6.7327 6.7332 6.7838 6.7879 7.0538 7.0634 k =-0.2365 0.2785 0.3897 ( 4258 PWs) bands (ev): -11.5456 -11.5456 -11.1099 -11.1099 -8.9241 -8.9224 -8.7364 -8.7347 -4.4767 -4.4766 -2.5205 -2.5196 -2.2808 -2.2725 -1.9675 -1.9576 -1.5175 -1.5160 -0.4567 -0.4496 1.1212 1.1255 1.2274 1.2324 1.5936 1.6029 2.3732 2.3741 2.7819 2.7979 3.1071 3.1211 5.1867 5.1904 6.6924 6.6934 6.7734 6.7795 7.0511 7.0617 k =-0.2446 0.2881 0.4031 ( 4274 PWs) bands (ev): -11.5028 -11.5028 -11.1543 -11.1543 -8.9278 -8.9261 -8.7468 -8.7451 -4.4526 -4.4525 -2.5093 -2.5084 -2.2797 -2.2712 -1.9563 -1.9463 -1.5458 -1.5439 -0.4355 -0.4277 1.1277 1.1307 1.2215 1.2250 1.5895 1.5993 2.3926 2.3939 2.7800 2.7954 3.1053 3.1185 5.1386 5.1419 6.6557 6.6570 6.7640 6.7712 7.0492 7.0602 k =-0.2528 0.2977 0.4166 ( 4266 PWs) bands (ev): -11.4725 -11.4724 -11.1830 -11.1830 -8.9317 -8.9301 -8.7574 -8.7557 -4.4382 -4.4380 -2.4991 -2.4982 -2.2749 -2.2663 -1.9420 -1.9318 -1.5798 -1.5776 -0.3984 -0.3900 1.1298 1.1312 1.2139 1.2158 1.5838 1.5941 2.4168 2.4184 2.7779 2.7929 3.0953 3.1081 5.0918 5.0947 6.6227 6.6243 6.7576 6.7656 7.0457 7.0567 k =-0.2609 0.3073 0.4300 ( 4262 PWs) bands (ev): -11.4639 -11.4638 -11.1867 -11.1867 -8.9359 -8.9344 -8.7682 -8.7665 -4.4341 -4.4339 -2.4898 -2.4889 -2.2666 -2.2579 -1.9244 -1.9141 -1.6159 -1.6135 -0.3488 -0.3398 1.1274 1.1276 1.2048 1.2050 1.5770 1.5878 2.4453 2.4471 2.7752 2.7899 3.0768 3.0891 5.0466 5.0493 6.5937 6.5955 6.7558 6.7642 7.0395 7.0501 k =-0.2691 0.3169 0.4434 ( 4268 PWs) bands (ev): -11.4799 -11.4799 -11.1627 -11.1626 -8.9403 -8.9389 -8.7791 -8.7776 -4.4409 -4.4406 -2.4812 -2.4803 -2.2547 -2.2459 -1.9038 -1.8934 -1.6512 -1.6486 -0.2899 -0.2803 1.1196 1.1215 1.1929 1.1944 1.5696 1.5809 2.4775 2.4795 2.7715 2.7861 3.0494 3.0614 5.0035 5.0058 6.5688 6.5708 6.7591 6.7677 7.0300 7.0399 k =-0.2772 0.3265 0.4569 ( 4268 PWs) bands (ev): -11.5127 -11.5126 -11.1187 -11.1186 -8.9450 -8.9436 -8.7902 -8.7887 -4.4587 -4.4584 -2.4731 -2.4722 -2.2392 -2.2305 -1.8801 -1.8696 -1.6833 -1.6807 -0.2241 -0.2140 1.1087 1.1120 1.1795 1.1826 1.5623 1.5740 2.5128 2.5149 2.7665 2.7809 3.0131 3.0249 4.9626 4.9647 6.5481 6.5503 6.7679 6.7762 7.0173 7.0263 k =-0.2854 0.3361 0.4703 ( 4266 PWs) bands (ev): -11.5535 -11.5535 -11.0634 -11.0633 -8.9498 -8.9485 -8.8014 -8.8000 -4.4876 -4.4873 -2.4651 -2.4643 -2.2203 -2.2115 -1.8534 -1.8429 -1.7111 -1.7083 -0.1536 -0.1430 1.0950 1.0996 1.1649 1.1693 1.5553 1.5674 2.5507 2.5529 2.7597 2.7742 2.9682 2.9800 4.9242 4.9260 6.5320 6.5342 6.7817 6.7895 7.0021 7.0098 k =-0.2935 0.3457 0.4838 ( 4272 PWs) bands (ev): -11.5978 -11.5977 -11.0017 -11.0016 -8.9548 -8.9535 -8.8126 -8.8113 -4.5273 -4.5270 -2.4568 -2.4561 -2.1981 -2.1892 -1.8239 -1.8133 -1.7337 -1.7309 -0.0800 -0.0689 1.0794 1.0849 1.1489 1.1544 1.5490 1.5616 2.5907 2.5929 2.7507 2.7655 2.9150 2.9271 4.8887 4.8902 6.5205 6.5228 6.7998 6.8063 6.9858 6.9916 k =-0.3017 0.3553 0.4972 ( 4262 PWs) bands (ev): -11.6431 -11.6430 -10.9358 -10.9357 -8.9599 -8.9587 -8.8239 -8.8226 -4.5772 -4.5770 -2.4479 -2.4473 -2.1724 -2.1636 -1.7919 -1.7811 -1.7509 -1.7482 -0.0046 0.0069 1.0622 1.0685 1.1315 1.1379 1.5438 1.5567 2.6322 2.6345 2.7391 2.7547 2.8542 2.8672 4.8560 4.8574 6.5139 6.5163 6.8205 6.8245 6.9706 6.9733 k =-0.3099 0.3649 0.5106 ( 4254 PWs) bands (ev): -11.6882 -11.6881 -10.8671 -10.8671 -8.9652 -8.9640 -8.8351 -8.8339 -4.6367 -4.6365 -2.4381 -2.4376 -2.1436 -2.1348 -1.7671 -1.7622 -1.7532 -1.7446 0.0713 0.0834 1.0438 1.0508 1.1125 1.1198 1.5398 1.5531 2.6736 2.6766 2.7245 2.7417 2.7868 2.8021 4.8266 4.8277 6.5124 6.5148 6.8401 6.8406 6.9582 6.9606 k =-0.3180 0.3745 0.5241 ( 4258 PWs) bands (ev): -11.7325 -11.7324 -10.7964 -10.7963 -8.9705 -8.9694 -8.8463 -8.8452 -4.7048 -4.7046 -2.4273 -2.4270 -2.1116 -2.1028 -1.7732 -1.7697 -1.7176 -1.7075 0.1470 0.1596 1.0246 1.0323 1.0921 1.1001 1.5370 1.5507 2.6875 2.7080 2.7125 2.7263 2.7384 2.7403 4.8005 4.8014 6.5162 6.5186 6.8470 6.8539 6.9527 6.9620 k =-0.3262 0.3841 0.5375 ( 4266 PWs) bands (ev): -11.7756 -11.7755 -10.7240 -10.7239 -8.9758 -8.9748 -8.8574 -8.8564 -4.7804 -4.7802 -2.4155 -2.4152 -2.0766 -2.0679 -1.7774 -1.7740 -1.6775 -1.6673 0.2217 0.2347 1.0048 1.0131 1.0701 1.0789 1.5357 1.5496 2.6307 2.6317 2.7012 2.7016 2.7686 2.7718 4.7777 4.7786 6.5255 6.5279 6.8422 6.8534 6.9635 6.9774 k =-0.3343 0.3937 0.5509 ( 4268 PWs) bands (ev): -11.8172 -11.8172 -10.6504 -10.6503 -8.9812 -8.9802 -8.8683 -8.8674 -4.8625 -4.8623 -2.4026 -2.4025 -2.0387 -2.0300 -1.7785 -1.7752 -1.6349 -1.6248 0.2947 0.3081 0.9846 0.9935 1.0468 1.0564 1.5356 1.5499 2.5478 2.5512 2.6752 2.6804 2.8135 2.8160 4.7585 4.7592 6.5405 6.5428 6.8300 6.8423 6.9872 7.0026 k =-0.3343 0.3937 0.5509 ( 4268 PWs) bands (ev): -11.8172 -11.8172 -10.6504 -10.6503 -8.9812 -8.9802 -8.8683 -8.8674 -4.8625 -4.8623 -2.4026 -2.4025 -2.0387 -2.0300 -1.7785 -1.7752 -1.6349 -1.6248 0.2947 0.3081 0.9846 0.9935 1.0468 1.0564 1.5356 1.5499 2.5478 2.5512 2.6752 2.6804 2.8135 2.8160 4.7585 4.7592 6.5405 6.5428 6.8300 6.8423 6.9872 7.0026 k =-0.3258 0.3836 0.5633 ( 4258 PWs) bands (ev): -11.8172 -11.8172 -10.6502 -10.6501 -8.9811 -8.9801 -8.8686 -8.8676 -4.8626 -4.8624 -2.4025 -2.4024 -2.0415 -2.0329 -1.7755 -1.7721 -1.6355 -1.6254 0.2955 0.3089 0.9844 0.9933 1.0445 1.0541 1.5378 1.5521 2.5467 2.5500 2.6749 2.6801 2.8152 2.8182 4.7593 4.7602 6.5392 6.5415 6.8319 6.8443 6.9870 7.0024 k =-0.3172 0.3736 0.5757 ( 4262 PWs) bands (ev): -11.8173 -11.8172 -10.6498 -10.6497 -8.9808 -8.9799 -8.8692 -8.8683 -4.8630 -4.8628 -2.4023 -2.4021 -2.0496 -2.0412 -1.7670 -1.7633 -1.6371 -1.6270 0.2979 0.3113 0.9837 0.9925 1.0380 1.0473 1.5442 1.5587 2.5434 2.5466 2.6742 2.6793 2.8205 2.8243 4.7616 4.7630 6.5354 6.5377 6.8376 6.8498 6.9864 7.0018 k =-0.3086 0.3635 0.5881 ( 4260 PWs) bands (ev): -11.8173 -11.8173 -10.6490 -10.6490 -8.9804 -8.9795 -8.8703 -8.8695 -4.8637 -4.8635 -2.4021 -2.4018 -2.0618 -2.0537 -1.7539 -1.7500 -1.6399 -1.6298 0.3018 0.3151 0.9825 0.9912 1.0277 1.0365 1.5545 1.5691 2.5382 2.5412 2.6731 2.6782 2.8291 2.8339 4.7656 4.7676 6.5295 6.5318 6.8465 6.8586 6.9855 7.0009 k =-0.3001 0.3534 0.6005 ( 4260 PWs) bands (ev): -11.8174 -11.8173 -10.6480 -10.6479 -8.9799 -8.9790 -8.8718 -8.8710 -4.8646 -4.8644 -2.4017 -2.4014 -2.0771 -2.0693 -1.7375 -1.7333 -1.6436 -1.6335 0.3073 0.3205 0.9809 0.9889 1.0145 1.0225 1.5681 1.5830 2.5314 2.5342 2.6716 2.6767 2.8408 2.8464 4.7712 4.7738 6.5221 6.5243 6.8580 6.8701 6.9844 6.9996 k =-0.2915 0.3433 0.6129 ( 4254 PWs) bands (ev): -11.8175 -11.8174 -10.6467 -10.6466 -8.9792 -8.9784 -8.8737 -8.8729 -4.8658 -4.8656 -2.4014 -2.4010 -2.0943 -2.0868 -1.7190 -1.7145 -1.6482 -1.6381 0.3142 0.3271 0.9782 0.9841 1.0010 1.0061 1.5844 1.5996 2.5234 2.5260 2.6698 2.6750 2.8551 2.8614 4.7784 4.7815 6.5137 6.5160 6.8714 6.8833 6.9833 6.9983 k =-0.2830 0.3332 0.6253 ( 4259 PWs) bands (ev): -11.8176 -11.8176 -10.6451 -10.6450 -8.9784 -8.9777 -8.8758 -8.8750 -4.8673 -4.8671 -2.4011 -2.4006 -2.1127 -2.1053 -1.6995 -1.6945 -1.6533 -1.6433 0.3223 0.3350 0.9701 0.9742 0.9900 0.9929 1.6028 1.6182 2.5145 2.5169 2.6676 2.6732 2.8715 2.8783 4.7870 4.7907 6.5049 6.5072 6.8857 6.8972 6.9828 6.9973 k =-0.2744 0.3232 0.6377 ( 4259 PWs) bands (ev): -11.8178 -11.8178 -10.6433 -10.6432 -8.9776 -8.9769 -8.8781 -8.8774 -4.8691 -4.8689 -2.4010 -2.4004 -2.1314 -2.1243 -1.6805 -1.6743 -1.6583 -1.6484 0.3315 0.3440 0.9519 0.9595 0.9814 0.9891 1.6227 1.6385 2.5051 2.5072 2.6651 2.6711 2.8896 2.8968 4.7970 4.8012 6.4962 6.4985 6.8999 6.9105 6.9838 6.9971 k =-0.2658 0.3131 0.6501 ( 4259 PWs) bands (ev): -11.8181 -11.8180 -10.6412 -10.6411 -8.9768 -8.9762 -8.8805 -8.8799 -4.8711 -4.8709 -2.4011 -2.4004 -2.1502 -2.1432 -1.6715 -1.6618 -1.6536 -1.6466 0.3417 0.3538 0.9310 0.9390 0.9779 0.9866 1.6438 1.6598 2.4953 2.4972 2.6623 2.6689 2.9092 2.9165 4.8082 4.8130 6.4879 6.4904 6.9125 6.9207 6.9882 6.9990 k =-0.2573 0.3030 0.6625 ( 4270 PWs) bands (ev): -11.8184 -11.8183 -10.6388 -10.6388 -8.9761 -8.9756 -8.8829 -8.8824 -4.8733 -4.8731 -2.4015 -2.4007 -2.1686 -2.1617 -1.6762 -1.6663 -1.6346 -1.6296 0.3526 0.3643 0.9092 0.9169 0.9756 0.9846 1.6655 1.6819 2.4855 2.4872 2.6592 2.6663 2.9298 2.9373 4.8205 4.8258 6.4806 6.4831 6.9213 6.9259 6.9978 7.0047 k =-0.2487 0.2929 0.6749 ( 4266 PWs) bands (ev): -11.8188 -11.8187 -10.6363 -10.6362 -8.9755 -8.9751 -8.8851 -8.8848 -4.8758 -4.8757 -2.4024 -2.4015 -2.1863 -2.1796 -1.6831 -1.6732 -1.6151 -1.6103 0.3638 0.3751 0.8872 0.8945 0.9738 0.9829 1.6877 1.7043 2.4758 2.4772 2.6557 2.6634 2.9512 2.9588 4.8337 4.8395 6.4743 6.4769 6.9247 6.9261 7.0124 7.0155 k =-0.2402 0.2828 0.6873 ( 4262 PWs) bands (ev): -11.8192 -11.8192 -10.6335 -10.6334 -8.9751 -8.9749 -8.8871 -8.8869 -4.8786 -4.8784 -2.4038 -2.4028 -2.2032 -2.1966 -1.6904 -1.6806 -1.5962 -1.5914 0.3752 0.3858 0.8657 0.8725 0.9724 0.9815 1.7101 1.7269 2.4663 2.4675 2.6518 2.6602 2.9732 2.9808 4.8478 4.8541 6.4695 6.4722 6.9212 6.9241 7.0297 7.0319 k =-0.2316 0.2728 0.6997 ( 4265 PWs) bands (ev): -11.8198 -11.8198 -10.6306 -10.6305 -8.9751 -8.9750 -8.8886 -8.8886 -4.8816 -4.8814 -2.4059 -2.4047 -2.2192 -2.2126 -1.6978 -1.6880 -1.5783 -1.5735 0.3862 0.3962 0.8452 0.8513 0.9714 0.9805 1.7326 1.7495 2.4573 2.4583 2.6473 2.6564 2.9954 3.0030 4.8626 4.8693 6.4662 6.4689 6.9142 6.9189 7.0485 7.0524 k =-0.2230 0.2627 0.7121 ( 4269 PWs) bands (ev): -11.8206 -11.8205 -10.6275 -10.6274 -8.9755 -8.9754 -8.8898 -8.8896 -4.8848 -4.8846 -2.4086 -2.4074 -2.2340 -2.2274 -1.7050 -1.6953 -1.5616 -1.5568 0.3964 0.4057 0.8263 0.8316 0.9708 0.9800 1.7549 1.7720 2.4487 2.4496 2.6423 2.6522 3.0177 3.0252 4.8780 4.8851 6.4645 6.4674 6.9051 6.9109 7.0693 7.0747 k =-0.2145 0.2526 0.7245 ( 4276 PWs) bands (ev): -11.8214 -11.8214 -10.6242 -10.6242 -8.9765 -8.9761 -8.8903 -8.8899 -4.8882 -4.8881 -2.4122 -2.4109 -2.2476 -2.2411 -1.7118 -1.7022 -1.5463 -1.5416 0.4053 0.4137 0.8095 0.8139 0.9707 0.9799 1.7771 1.7942 2.4405 2.4417 2.6367 2.6473 3.0398 3.0472 4.8939 4.9014 6.4647 6.4677 6.8943 6.9008 7.0916 7.0979 k =-0.2059 0.2425 0.7369 ( 4273 PWs) bands (ev): -11.8224 -11.8224 -10.6208 -10.6208 -8.9779 -8.9774 -8.8901 -8.8895 -4.8919 -4.8917 -2.4166 -2.4152 -2.2600 -2.2535 -1.7182 -1.7087 -1.5325 -1.5279 0.4123 0.4197 0.7953 0.7988 0.9712 0.9803 1.7992 1.8162 2.4329 2.4346 2.6302 2.6416 3.0615 3.0687 4.9102 4.9181 6.4667 6.4699 6.8819 6.8888 7.1148 7.1220 k =-0.1974 0.2324 0.7493 ( 4277 PWs) bands (ev): -11.8236 -11.8235 -10.6174 -10.6173 -8.9797 -8.9791 -8.8891 -8.8883 -4.8957 -4.8955 -2.4219 -2.4205 -2.2711 -2.2645 -1.7241 -1.7146 -1.5204 -1.5158 0.4167 0.4233 0.7843 0.7870 0.9721 0.9811 1.8210 1.8379 2.4260 2.4285 2.6229 2.6351 3.0824 3.0895 4.9268 4.9350 6.4707 6.4740 6.8681 6.8753 7.1389 7.1466 k =-0.1888 0.2224 0.7617 ( 4275 PWs) bands (ev): -11.8249 -11.8248 -10.6138 -10.6138 -8.9819 -8.9811 -8.8873 -8.8864 -4.8996 -4.8995 -2.4281 -2.4266 -2.2808 -2.2743 -1.7293 -1.7200 -1.5100 -1.5055 0.4181 0.4239 0.7766 0.7791 0.9736 0.9825 1.8427 1.8594 2.4200 2.4234 2.6146 2.6276 3.1025 3.1093 4.9436 4.9522 6.4766 6.4800 6.8531 6.8605 7.1635 7.1717 k =-0.1803 0.2123 0.7741 ( 4273 PWs) bands (ev): -11.8264 -11.8264 -10.6102 -10.6102 -8.9844 -8.9835 -8.8847 -8.8837 -4.9037 -4.9035 -2.4351 -2.4336 -2.2892 -2.2826 -1.7339 -1.7247 -1.5013 -1.4970 0.4161 0.4213 0.7723 0.7756 0.9755 0.9843 1.8643 1.8807 2.4147 2.4192 2.6052 2.6191 3.1213 3.1280 4.9607 4.9695 6.4844 6.4880 6.8369 6.8444 7.1887 7.1972 k =-0.1803 0.2123 0.7741 ( 4273 PWs) bands (ev): -11.8264 -11.8264 -10.6102 -10.6102 -8.9844 -8.9835 -8.8847 -8.8837 -4.9037 -4.9035 -2.4351 -2.4336 -2.2892 -2.2826 -1.7339 -1.7247 -1.5013 -1.4970 0.4161 0.4213 0.7723 0.7756 0.9755 0.9843 1.8643 1.8807 2.4147 2.4192 2.6052 2.6191 3.1213 3.1280 4.9607 4.9695 6.4844 6.4880 6.8369 6.8444 7.1887 7.1972 k =-0.1682 0.1981 0.7741 ( 4266 PWs) bands (ev): -11.7990 -11.7990 -10.6574 -10.6573 -8.9827 -8.9818 -8.8784 -8.8774 -4.8543 -4.8542 -2.4582 -2.4565 -2.2998 -2.2930 -1.7638 -1.7546 -1.4906 -1.4865 0.3536 0.3584 0.7864 0.7900 0.9866 0.9953 1.9067 1.9239 2.4515 2.4574 2.6075 2.6235 3.1156 3.1231 4.9676 4.9764 6.4744 6.4783 6.8018 6.8100 7.2163 7.2250 k =-0.1562 0.1840 0.7741 ( 4264 PWs) bands (ev): -11.7710 -11.7710 -10.7039 -10.7039 -8.9810 -8.9801 -8.8723 -8.8713 -4.8081 -4.8079 -2.4819 -2.4801 -2.3064 -2.2994 -1.7920 -1.7829 -1.4784 -1.4745 0.2900 0.2944 0.8008 0.8046 0.9972 1.0058 1.9490 1.9671 2.4855 2.4932 2.6094 2.6276 3.1100 3.1185 4.9739 4.9826 6.4642 6.4689 6.7661 6.7753 7.2455 7.2543 k =-0.1442 0.1698 0.7741 ( 4268 PWs) bands (ev): -11.7425 -11.7424 -10.7498 -10.7497 -8.9794 -8.9785 -8.8665 -8.8656 -4.7652 -4.7650 -2.5058 -2.5040 -2.3092 -2.3022 -1.8185 -1.8095 -1.4645 -1.4609 0.2258 0.2298 0.8153 0.8192 1.0073 1.0156 1.9907 2.0097 2.5162 2.5265 2.6112 2.6322 3.1044 3.1139 4.9797 4.9881 6.4537 6.4597 6.7304 6.7407 7.2760 7.2847 k =-0.1322 0.1557 0.7741 ( 4276 PWs) bands (ev): -11.7134 -11.7133 -10.7948 -10.7948 -8.9778 -8.9769 -8.8611 -8.8602 -4.7257 -4.7256 -2.5294 -2.5276 -2.3088 -2.3017 -1.8434 -1.8346 -1.4491 -1.4458 0.1615 0.1652 0.8296 0.8335 1.0168 1.0248 2.0315 2.0512 2.5430 2.5565 2.6142 2.6383 3.0986 3.1090 4.9850 4.9931 6.4429 6.4505 6.6949 6.7065 7.3076 7.3160 k =-0.1202 0.1415 0.7741 ( 4270 PWs) bands (ev): -11.6838 -11.6838 -10.8390 -10.8389 -8.9762 -8.9755 -8.8560 -8.8551 -4.6899 -4.6898 -2.5523 -2.5506 -2.3054 -2.2983 -1.8667 -1.8581 -1.4322 -1.4292 0.0979 0.1012 0.8434 0.8473 1.0257 1.0333 2.0707 2.0911 2.5642 2.5807 2.6212 2.6477 3.0923 3.1035 4.9900 4.9976 6.4320 6.4413 6.6600 6.6729 7.3398 7.3479 k =-0.1082 0.1274 0.7741 ( 4276 PWs) bands (ev): -11.6540 -11.6540 -10.8821 -10.8820 -8.9748 -8.9741 -8.8513 -8.8505 -4.6576 -4.6575 -2.5740 -2.5725 -2.2996 -2.2926 -1.8885 -1.8802 -1.4140 -1.4112 0.0355 0.0385 0.8566 0.8604 1.0340 1.0411 2.1080 2.1289 2.5784 2.5949 2.6370 2.6621 3.0852 3.0973 4.9946 5.0017 6.4212 6.4323 6.6259 6.6403 7.3722 7.3799 k =-0.0961 0.1132 0.7741 ( 4274 PWs) bands (ev): -11.6240 -11.6239 -10.9240 -10.9240 -8.9734 -8.9727 -8.8470 -8.8463 -4.6290 -4.6289 -2.5944 -2.5930 -2.2918 -2.2849 -1.9089 -1.9008 -1.3947 -1.3922 -0.0248 -0.0221 0.8689 0.8726 1.0415 1.0481 2.1429 2.1640 2.5859 2.6009 2.6598 2.6816 3.0772 3.0900 4.9989 5.0054 6.4110 6.4237 6.5932 6.6089 7.4041 7.4114 k =-0.0841 0.0991 0.7741 ( 4268 PWs) bands (ev): -11.5940 -11.5940 -10.9645 -10.9644 -8.9721 -8.9716 -8.8432 -8.8426 -4.6039 -4.6038 -2.6130 -2.6117 -2.2824 -2.2757 -1.9277 -1.9200 -1.3747 -1.3725 -0.0823 -0.0798 0.8803 0.8838 1.0483 1.0543 2.1750 2.1957 2.5893 2.6036 2.6846 2.7044 3.0681 3.0816 5.0028 5.0087 6.4017 6.4160 6.5623 6.5791 7.4350 7.4417 k =-0.0721 0.0849 0.7741 ( 4263 PWs) bands (ev): -11.5644 -11.5644 -11.0032 -11.0032 -8.9710 -8.9705 -8.8399 -8.8393 -4.5824 -4.5823 -2.6296 -2.6286 -2.2721 -2.2657 -1.9450 -1.9378 -1.3545 -1.3526 -0.1358 -0.1337 0.8905 0.8937 1.0543 1.0597 2.2038 2.2236 2.5909 2.6045 2.7096 2.7283 3.0581 3.0719 5.0065 5.0117 6.3937 6.4093 6.5334 6.5512 7.4640 7.4700 k =-0.0601 0.0708 0.7741 ( 4269 PWs) bands (ev): -11.5357 -11.5357 -11.0397 -11.0397 -8.9700 -8.9696 -8.8370 -8.8365 -4.5643 -4.5643 -2.6441 -2.6432 -2.2614 -2.2555 -1.9604 -1.9539 -1.3348 -1.3332 -0.1844 -0.1825 0.8994 0.9022 1.0596 1.0642 2.2291 2.2473 2.5918 2.6043 2.7342 2.7521 3.0472 3.0610 5.0097 5.0142 6.3875 6.4039 6.5073 6.5256 7.4904 7.4956 k =-0.0481 0.0566 0.7741 ( 4271 PWs) bands (ev): -11.5085 -11.5085 -11.0732 -11.0732 -8.9691 -8.9688 -8.8346 -8.8342 -4.5497 -4.5497 -2.6562 -2.6554 -2.2510 -2.2458 -1.9739 -1.9681 -1.3165 -1.3152 -0.2267 -0.2252 0.9069 0.9093 1.0640 1.0678 2.2506 2.2664 2.5925 2.6035 2.7578 2.7745 3.0359 3.0493 5.0126 5.0162 6.3834 6.4000 6.4844 6.5025 7.5134 7.5176 k =-0.0361 0.0425 0.7741 ( 4277 PWs) bands (ev): -11.4841 -11.4840 -11.1026 -11.1026 -8.9685 -8.9682 -8.8327 -8.8324 -4.5384 -4.5384 -2.6657 -2.6652 -2.2415 -2.2372 -1.9849 -1.9802 -1.3006 -1.2997 -0.2615 -0.2604 0.9130 0.9148 1.0676 1.0705 2.2681 2.2807 2.5933 2.6022 2.7796 2.7941 3.0252 3.0371 5.0150 5.0177 6.3816 6.3974 6.4655 6.4824 7.5322 7.5355 k =-0.0240 0.0283 0.7741 ( 4274 PWs) bands (ev): -11.4639 -11.4639 -11.1263 -11.1262 -8.9680 -8.9678 -8.8314 -8.8312 -4.5304 -4.5304 -2.6726 -2.6722 -2.2337 -2.2306 -1.9930 -1.9897 -1.2882 -1.2876 -0.2875 -0.2867 0.9174 0.9187 1.0704 1.0723 2.2814 2.2903 2.5944 2.6006 2.7982 2.8094 3.0164 3.0257 5.0169 5.0187 6.3821 6.3953 6.4519 6.4658 7.5463 7.5486 k =-0.0120 0.0142 0.7741 ( 4280 PWs) bands (ev): -11.4504 -11.4504 -11.1419 -11.1419 -8.9676 -8.9675 -8.8305 -8.8304 -4.5256 -4.5256 -2.6767 -2.6765 -2.2283 -2.2267 -1.9977 -1.9960 -1.2803 -1.2799 -0.3036 -0.3032 0.9203 0.9209 1.0722 1.0732 2.2904 2.2950 2.5957 2.5989 2.8121 2.8183 3.0113 3.0165 5.0182 5.0191 6.3848 6.3926 6.4452 6.4533 7.5552 7.5564 k = 0.0000 0.0000 0.7741 ( 4282 PWs) bands (ev): -11.4456 -11.4456 -11.1475 -11.1475 -8.9675 -8.9675 -8.8302 -8.8302 -4.5240 -4.5240 -2.6780 -2.6780 -2.2259 -2.2259 -1.9987 -1.9987 -1.2774 -1.2774 -0.3089 -0.3089 0.9214 0.9214 1.0732 1.0732 2.2950 2.2950 2.5972 2.5972 2.8192 2.8192 3.0112 3.0112 5.0190 5.0190 6.3887 6.3887 6.4460 6.4460 7.5586 7.5586 k = 0.0000 0.0000 0.7741 ( 4282 PWs) bands (ev): -11.4456 -11.4456 -11.1475 -11.1475 -8.9675 -8.9675 -8.8302 -8.8302 -4.5240 -4.5240 -2.6780 -2.6780 -2.2259 -2.2259 -1.9987 -1.9987 -1.2774 -1.2774 -0.3089 -0.3089 0.9214 0.9214 1.0732 1.0732 2.2950 2.2950 2.5972 2.5972 2.8192 2.8192 3.0112 3.0112 5.0190 5.0190 6.3887 6.3887 6.4460 6.4460 7.5586 7.5586 k = 0.0139 0.0118 0.7741 ( 4280 PWs) bands (ev): -11.4455 -11.4455 -11.1475 -11.1475 -8.9675 -8.9675 -8.8302 -8.8302 -4.5239 -4.5239 -2.6772 -2.6771 -2.2262 -2.2262 -2.0000 -1.9997 -1.2777 -1.2776 -0.3094 -0.3094 0.9226 0.9227 1.0741 1.0743 2.2939 2.2946 2.5971 2.5979 2.8192 2.8197 3.0099 3.0107 5.0193 5.0194 6.3884 6.3885 6.4473 6.4474 7.5552 7.5553 k = 0.0278 0.0236 0.7741 ( 4268 PWs) bands (ev): -11.4455 -11.4455 -11.1475 -11.1475 -8.9676 -8.9676 -8.8303 -8.8303 -4.5234 -4.5234 -2.6745 -2.6744 -2.2272 -2.2272 -2.0034 -2.0030 -1.2786 -1.2783 -0.3109 -0.3108 0.9264 0.9266 1.0772 1.0776 2.2915 2.2929 2.5974 2.5990 2.8198 2.8208 3.0067 3.0082 5.0205 5.0206 6.3875 6.3877 6.4514 6.4516 7.5451 7.5453 k = 0.0417 0.0354 0.7741 ( 4260 PWs) bands (ev): -11.4455 -11.4455 -11.1474 -11.1474 -8.9676 -8.9676 -8.8303 -8.8303 -4.5226 -4.5226 -2.6702 -2.6699 -2.2288 -2.2288 -2.0089 -2.0083 -1.2799 -1.2795 -0.3133 -0.3132 0.9324 0.9327 1.0823 1.0828 2.2878 2.2898 2.5981 2.6005 2.8208 2.8223 3.0016 3.0039 5.0223 5.0225 6.3861 6.3863 6.4583 6.4586 7.5287 7.5289 k = 0.0556 0.0472 0.7741 ( 4260 PWs) bands (ev): -11.4455 -11.4455 -11.1474 -11.1474 -8.9677 -8.9677 -8.8304 -8.8304 -4.5215 -4.5215 -2.6641 -2.6638 -2.2310 -2.2309 -2.0165 -2.0158 -1.2817 -1.2812 -0.3165 -0.3164 0.9407 0.9410 1.0893 1.0900 2.2829 2.2855 2.5993 2.6025 2.8224 2.8242 2.9948 2.9978 5.0249 5.0250 6.3841 6.3844 6.4681 6.4685 7.5062 7.5064 k = 0.0694 0.0590 0.7741 ( 4262 PWs) bands (ev): -11.4455 -11.4455 -11.1474 -11.1474 -8.9678 -8.9678 -8.8304 -8.8304 -4.5202 -4.5202 -2.6564 -2.6561 -2.2337 -2.2336 -2.0261 -2.0252 -1.2838 -1.2832 -0.3204 -0.3203 0.9508 0.9513 1.0979 1.0988 2.2769 2.2800 2.6010 2.6049 2.8243 2.8264 2.9865 2.9901 5.0280 5.0282 6.3816 6.3820 6.4807 6.4811 7.4782 7.4785 k = 0.0833 0.0708 0.7741 ( 4262 PWs) bands (ev): -11.4455 -11.4455 -11.1474 -11.1474 -8.9680 -8.9680 -8.8305 -8.8305 -4.5187 -4.5187 -2.6472 -2.6468 -2.2368 -2.2368 -2.0375 -2.0365 -1.2862 -1.2855 -0.3248 -0.3248 0.9625 0.9631 1.1080 1.1090 2.2700 2.2735 2.6032 2.6077 2.8265 2.8289 2.9767 2.9809 5.0317 5.0319 6.3786 6.3792 6.4962 6.4966 7.4454 7.4457 k = 0.0972 0.0826 0.7741 ( 4268 PWs) bands (ev): -11.4455 -11.4455 -11.1474 -11.1474 -8.9681 -8.9681 -8.8306 -8.8306 -4.5170 -4.5170 -2.6366 -2.6361 -2.2403 -2.2402 -2.0506 -2.0494 -1.2888 -1.2881 -0.3297 -0.3296 0.9755 0.9761 1.1193 1.1203 2.2624 2.2662 2.6059 2.6110 2.8290 2.8316 2.9657 2.9705 5.0358 5.0360 6.3753 6.3759 6.5145 6.5149 7.4083 7.4087 k = 0.1111 0.0943 0.7741 ( 4272 PWs) bands (ev): -11.4454 -11.4454 -11.1474 -11.1474 -8.9683 -8.9683 -8.8307 -8.8307 -4.5151 -4.5151 -2.6248 -2.6242 -2.2440 -2.2439 -2.0651 -2.0638 -1.2915 -1.2907 -0.3347 -0.3346 0.9892 0.9899 1.1313 1.1325 2.2544 2.2582 2.6091 2.6147 2.8316 2.8343 2.9537 2.9590 5.0401 5.0404 6.3717 6.3724 6.5355 6.5359 7.3676 7.3681 k = 0.1250 0.1061 0.7741 ( 4272 PWs) bands (ev): -11.4454 -11.4454 -11.1473 -11.1473 -8.9684 -8.9684 -8.8309 -8.8309 -4.5133 -4.5132 -2.6118 -2.6112 -2.2478 -2.2477 -2.0807 -2.0794 -1.2941 -1.2933 -0.3398 -0.3397 1.0034 1.0041 1.1439 1.1451 2.2460 2.2499 2.6128 2.6188 2.8342 2.8370 2.9411 2.9468 5.0446 5.0449 6.3679 6.3687 6.5593 6.5597 7.3241 7.3246 k = 0.1389 0.1179 0.7741 ( 4268 PWs) bands (ev): -11.4454 -11.4454 -11.1473 -11.1473 -8.9686 -8.9686 -8.8310 -8.8310 -4.5114 -4.5114 -2.5981 -2.5975 -2.2517 -2.2515 -2.0971 -2.0958 -1.2967 -1.2959 -0.3448 -0.3447 1.0176 1.0182 1.1565 1.1577 2.2376 2.2415 2.6169 2.6232 2.8368 2.8395 2.9282 2.9341 5.0492 5.0494 6.3641 6.3649 6.5857 6.5861 7.2783 7.2788 k = 0.1528 0.1297 0.7741 ( 4266 PWs) bands (ev): -11.4454 -11.4454 -11.1473 -11.1473 -8.9688 -8.9688 -8.8311 -8.8311 -4.5095 -4.5095 -2.5839 -2.5832 -2.2554 -2.2552 -2.1140 -2.1127 -1.2991 -1.2984 -0.3496 -0.3495 1.0313 1.0319 1.1689 1.1701 2.2294 2.2331 2.6214 2.6278 2.8392 2.8418 2.9154 2.9213 5.0536 5.0538 6.3604 6.3612 6.6147 6.6152 7.2309 7.2315 k = 0.1667 0.1415 0.7741 ( 4264 PWs) bands (ev): -11.4453 -11.4453 -11.1473 -11.1473 -8.9689 -8.9689 -8.8312 -8.8312 -4.5078 -4.5078 -2.5695 -2.5689 -2.2589 -2.2587 -2.1308 -2.1296 -1.3013 -1.3007 -0.3539 -0.3539 1.0442 1.0448 1.1807 1.1818 2.2217 2.2251 2.6262 2.6325 2.8413 2.8438 2.9031 2.9089 5.0578 5.0580 6.3569 6.3576 6.6462 6.6467 7.1825 7.1830 k = 0.1806 0.1533 0.7741 ( 4262 PWs) bands (ev): -11.4453 -11.4453 -11.1473 -11.1473 -8.9691 -8.9691 -8.8313 -8.8313 -4.5062 -4.5062 -2.5555 -2.5549 -2.2620 -2.2619 -2.1470 -2.1459 -1.3032 -1.3027 -0.3578 -0.3578 1.0558 1.0563 1.1914 1.1924 2.2148 2.2178 2.6311 2.6371 2.8429 2.8452 2.8919 2.8972 5.0616 5.0618 6.3538 6.3544 6.6800 6.6805 7.1336 7.1342 k = 0.1944 0.1651 0.7741 ( 4262 PWs) bands (ev): -11.4453 -11.4453 -11.1472 -11.1472 -8.9692 -8.9692 -8.8313 -8.8313 -4.5049 -4.5049 -2.5424 -2.5418 -2.2648 -2.2647 -2.1619 -2.1609 -1.3049 -1.3044 -0.3611 -0.3611 1.0658 1.0663 1.2008 1.2016 2.2087 2.2113 2.6359 2.6413 2.8439 2.8460 2.8823 2.8869 5.0648 5.0650 6.3510 6.3516 6.7160 6.7165 7.0849 7.0854 k = 0.2083 0.1769 0.7741 ( 4264 PWs) bands (ev): -11.4453 -11.4453 -11.1472 -11.1472 -8.9693 -8.9693 -8.8314 -8.8314 -4.5038 -4.5038 -2.5310 -2.5305 -2.2670 -2.2669 -2.1748 -2.1740 -1.3061 -1.3058 -0.3638 -0.3638 1.0740 1.0744 1.2084 1.2091 2.2039 2.2059 2.6404 2.6449 2.8440 2.8460 2.8750 2.8786 5.0675 5.0677 6.3488 6.3492 6.7537 6.7542 7.0369 7.0375 k = 0.2222 0.1887 0.7741 ( 4264 PWs) bands (ev): -11.4453 -11.4453 -11.1472 -11.1472 -8.9693 -8.9693 -8.8315 -8.8315 -4.5030 -4.5030 -2.5220 -2.5216 -2.2686 -2.2686 -2.1848 -2.1842 -1.3070 -1.3068 -0.3657 -0.3657 1.0800 1.0803 1.2142 1.2146 2.2004 2.2017 2.6443 2.6475 2.8436 2.8451 2.8703 2.8727 5.0695 5.0696 6.3472 6.3475 6.7922 6.7927 6.9909 6.9914 k = 0.2361 0.2005 0.7741 ( 4264 PWs) bands (ev): -11.4453 -11.4453 -11.1472 -11.1472 -8.9694 -8.9694 -8.8315 -8.8315 -4.5025 -4.5025 -2.5162 -2.5160 -2.2696 -2.2696 -2.1911 -2.1908 -1.3076 -1.3074 -0.3669 -0.3669 1.0838 1.0839 1.2177 1.2180 2.1984 2.1991 2.6471 2.6488 2.8430 2.8439 2.8681 2.8692 5.0707 5.0708 6.3462 6.3464 6.8288 6.8292 6.9498 6.9502 k = 0.2500 0.2123 0.7741 ( 4264 PWs) bands (ev): -11.4453 -11.4453 -11.1472 -11.1472 -8.9694 -8.9694 -8.8315 -8.8315 -4.5023 -4.5023 -2.5141 -2.5141 -2.2700 -2.2700 -2.1932 -2.1932 -1.3077 -1.3077 -0.3673 -0.3673 1.0851 1.0851 1.2190 1.2190 2.1979 2.1979 2.6487 2.6487 2.8430 2.8430 2.8677 2.8677 5.0712 5.0712 6.3459 6.3459 6.8491 6.8491 6.9285 6.9285 k = 0.2500 0.2123 0.7741 ( 4264 PWs) bands (ev): -11.4453 -11.4453 -11.1472 -11.1472 -8.9694 -8.9694 -8.8315 -8.8315 -4.5023 -4.5023 -2.5141 -2.5141 -2.2700 -2.2700 -2.1932 -2.1932 -1.3077 -1.3077 -0.3673 -0.3673 1.0851 1.0851 1.2190 1.2190 2.1979 2.1979 2.6487 2.6487 2.8430 2.8430 2.8677 2.8677 5.0712 5.0712 6.3459 6.3459 6.8491 6.8491 6.9285 6.9285 k = 0.2414 0.2224 0.7616 ( 4266 PWs) bands (ev): -11.4453 -11.4453 -11.1474 -11.1474 -8.9691 -8.9691 -8.8314 -8.8314 -4.5022 -4.5022 -2.5153 -2.5149 -2.2690 -2.2684 -2.1929 -2.1928 -1.3079 -1.3079 -0.3673 -0.3672 1.0847 1.0847 1.2179 1.2183 2.1940 2.1965 2.6496 2.6522 2.8283 2.8506 2.8598 2.8814 5.0710 5.0714 6.3453 6.3468 6.8492 6.8511 6.9289 6.9291 k = 0.2328 0.2326 0.7491 ( 4264 PWs) bands (ev): -11.4455 -11.4455 -11.1478 -11.1478 -8.9683 -8.9683 -8.8311 -8.8311 -4.5017 -4.5017 -2.5186 -2.5178 -2.2655 -2.2644 -2.1920 -2.1918 -1.3085 -1.3084 -0.3673 -0.3669 1.0836 1.0836 1.2151 1.2157 2.1849 2.1898 2.6550 2.6600 2.8127 2.8366 2.8719 2.8945 5.0710 5.0717 6.3450 6.3480 6.8515 6.8552 6.9304 6.9309 k = 0.2241 0.2427 0.7366 ( 4266 PWs) bands (ev): -11.4459 -11.4459 -11.1485 -11.1485 -8.9669 -8.9669 -8.8307 -8.8307 -4.5010 -4.5010 -2.5236 -2.5225 -2.2598 -2.2583 -2.1904 -2.1901 -1.3094 -1.3093 -0.3671 -0.3666 1.0818 1.0819 1.2104 1.2113 2.1714 2.1784 2.6643 2.6714 2.7964 2.8207 2.8844 2.9068 5.0710 5.0722 6.3451 6.3494 6.8559 6.8613 6.9330 6.9337 k = 0.2155 0.2529 0.7241 ( 4266 PWs) bands (ev): -11.4463 -11.4463 -11.1494 -11.1494 -8.9650 -8.9649 -8.8300 -8.8300 -4.5000 -4.5000 -2.5301 -2.5287 -2.2522 -2.2502 -2.1882 -2.1877 -1.3107 -1.3106 -0.3669 -0.3661 1.0794 1.0795 1.2041 1.2053 2.1542 2.1628 2.6768 2.6856 2.7796 2.8042 2.8961 2.9182 5.0713 5.0727 6.3457 6.3513 6.8622 6.8693 6.9367 6.9375 k = 0.2069 0.2630 0.7117 ( 4262 PWs) bands (ev): -11.4469 -11.4469 -11.1506 -11.1506 -8.9626 -8.9625 -8.8292 -8.8292 -4.4988 -4.4987 -2.5377 -2.5361 -2.2430 -2.2407 -2.1854 -2.1848 -1.3124 -1.3122 -0.3666 -0.3656 1.0764 1.0766 1.1963 1.1977 2.1340 2.1440 2.6915 2.7018 2.7624 2.7874 2.9069 2.9287 5.0717 5.0735 6.3468 6.3536 6.8702 6.8788 6.9413 6.9423 k = 0.1983 0.2732 0.6992 ( 4260 PWs) bands (ev): -11.4476 -11.4476 -11.1521 -11.1521 -8.9597 -8.9596 -8.8283 -8.8283 -4.4973 -4.4972 -2.5461 -2.5444 -2.2326 -2.2300 -2.1820 -2.1813 -1.3144 -1.3142 -0.3662 -0.3651 1.0730 1.0731 1.1870 1.1888 2.1117 2.1226 2.7073 2.7185 2.7455 2.7705 2.9168 2.9381 5.0725 5.0745 6.3486 6.3564 6.8796 6.8895 6.9469 6.9480 k = 0.1897 0.2833 0.6867 ( 4266 PWs) bands (ev): -11.4484 -11.4484 -11.1538 -11.1537 -8.9563 -8.9562 -8.8272 -8.8272 -4.4955 -4.4954 -2.5550 -2.5532 -2.2213 -2.2184 -2.1780 -2.1772 -1.3169 -1.3166 -0.3658 -0.3645 1.0691 1.0694 1.1766 1.1786 2.0878 2.0994 2.7217 2.7223 2.7418 2.7555 2.9256 2.9465 5.0735 5.0757 6.3512 6.3599 6.8901 6.9012 6.9533 6.9546 k = 0.1810 0.2935 0.6742 ( 4264 PWs) bands (ev): -11.4493 -11.4493 -11.1556 -11.1556 -8.9526 -8.9525 -8.8259 -8.8259 -4.4935 -4.4934 -2.5642 -2.5623 -2.2094 -2.2064 -2.1736 -2.1726 -1.3197 -1.3193 -0.3654 -0.3640 1.0650 1.0653 1.1652 1.1674 2.0628 2.0748 2.7054 2.7226 2.7540 2.7587 2.9334 2.9539 5.0749 5.0773 6.3547 6.3641 6.9013 6.9136 6.9605 6.9618 k = 0.1724 0.3037 0.6617 ( 4272 PWs) bands (ev): -11.4503 -11.4503 -11.1577 -11.1576 -8.9484 -8.9484 -8.8246 -8.8246 -4.4913 -4.4912 -2.5734 -2.5715 -2.1973 -2.1940 -2.1686 -2.1675 -1.3228 -1.3224 -0.3650 -0.3635 1.0608 1.0612 1.1530 1.1554 2.0372 2.0494 2.6866 2.7075 2.7681 2.7770 2.9402 2.9602 5.0768 5.0793 6.3591 6.3691 6.9130 6.9262 6.9683 6.9697 k = 0.1638 0.3138 0.6492 ( 4272 PWs) bands (ev): -11.4513 -11.4513 -11.1599 -11.1598 -8.9440 -8.9439 -8.8231 -8.8231 -4.4889 -4.4888 -2.5825 -2.5806 -2.1851 -2.1816 -2.1632 -2.1619 -1.3263 -1.3259 -0.3647 -0.3630 1.0566 1.0570 1.1403 1.1428 2.0112 2.0236 2.6673 2.6889 2.7850 2.7950 2.9460 2.9654 5.0791 5.0817 6.3645 6.3750 6.9249 6.9388 6.9767 6.9782 k = 0.1552 0.3240 0.6367 ( 4270 PWs) bands (ev): -11.4524 -11.4524 -11.1622 -11.1621 -8.9393 -8.9392 -8.8216 -8.8216 -4.4864 -4.4863 -2.5913 -2.5895 -2.1731 -2.1694 -2.1573 -2.1557 -1.3302 -1.3297 -0.3644 -0.3627 1.0524 1.0530 1.1272 1.1298 1.9852 1.9975 2.6476 2.6693 2.8020 2.8124 2.9509 2.9697 5.0818 5.0845 6.3709 6.3817 6.9366 6.9511 6.9856 6.9870 k = 0.1466 0.3341 0.6243 ( 4274 PWs) bands (ev): -11.4536 -11.4536 -11.1646 -11.1645 -8.9345 -8.9344 -8.8200 -8.8200 -4.4837 -4.4836 -2.5999 -2.5981 -2.1618 -2.1581 -2.1503 -2.1488 -1.3343 -1.3339 -0.3643 -0.3624 1.0485 1.0492 1.1140 1.1168 1.9594 1.9714 2.6278 2.6492 2.8184 2.8289 2.9548 2.9730 5.0851 5.0877 6.3783 6.3894 6.9479 6.9629 6.9948 6.9962 k = 0.1379 0.3443 0.6118 ( 4270 PWs) bands (ev): -11.4548 -11.4548 -11.1670 -11.1670 -8.9294 -8.9293 -8.8184 -8.8183 -4.4809 -4.4808 -2.6080 -2.6062 -2.1517 -2.1491 -2.1413 -2.1406 -1.3388 -1.3383 -0.3643 -0.3623 1.0449 1.0458 1.1009 1.1039 1.9339 1.9456 2.6079 2.6288 2.8340 2.8444 2.9578 2.9753 5.0888 5.0914 6.3866 6.3979 6.9585 6.9738 7.0042 7.0057 k = 0.1293 0.3544 0.5993 ( 4276 PWs) bands (ev): -11.4560 -11.4560 -11.1695 -11.1695 -8.9243 -8.9242 -8.8167 -8.8167 -4.4780 -4.4779 -2.6156 -2.6140 -2.1433 -2.1419 -2.1311 -2.1306 -1.3435 -1.3430 -0.3644 -0.3624 1.0417 1.0428 1.0882 1.0913 1.9088 1.9202 2.5880 2.6082 2.8486 2.8588 2.9601 2.9769 5.0928 5.0954 6.3959 6.4072 6.9682 6.9836 7.0138 7.0152 k = 0.1207 0.3646 0.5868 ( 4278 PWs) bands (ev): -11.4573 -11.4573 -11.1720 -11.1720 -8.9192 -8.9191 -8.8150 -8.8150 -4.4751 -4.4750 -2.6228 -2.6212 -2.1360 -2.1354 -2.1209 -2.1197 -1.3484 -1.3478 -0.3646 -0.3626 1.0389 1.0402 1.0760 1.0792 1.8844 1.8954 2.5682 2.5877 2.8622 2.8720 2.9617 2.9777 5.0973 5.0997 6.4059 6.4172 6.9770 6.9923 7.0233 7.0248 k = 0.1121 0.3747 0.5743 ( 4282 PWs) bands (ev): -11.4585 -11.4585 -11.1745 -11.1745 -8.9141 -8.9140 -8.8133 -8.8133 -4.4722 -4.4721 -2.6294 -2.6279 -2.1293 -2.1291 -2.1107 -2.1092 -1.3535 -1.3529 -0.3650 -0.3630 1.0365 1.0380 1.0646 1.0681 1.8608 1.8712 2.5487 2.5673 2.8747 2.8840 2.9627 2.9778 5.1020 5.1043 6.4167 6.4278 6.9845 6.9996 7.0328 7.0343 k = 0.1034 0.3849 0.5618 ( 4288 PWs) bands (ev): -11.4597 -11.4597 -11.1769 -11.1769 -8.9091 -8.9090 -8.8117 -8.8117 -4.4693 -4.4693 -2.6354 -2.6340 -2.1230 -2.1230 -2.1008 -2.0992 -1.3586 -1.3580 -0.3656 -0.3636 1.0342 1.0360 1.0545 1.0582 1.8380 1.8479 2.5296 2.5472 2.8860 2.8949 2.9632 2.9774 5.1069 5.1091 6.4280 6.4389 6.9908 7.0055 7.0422 7.0437 k = 0.0948 0.3950 0.5493 ( 4286 PWs) bands (ev): -11.4608 -11.4608 -11.1793 -11.1792 -8.9043 -8.9042 -8.8101 -8.8101 -4.4665 -4.4664 -2.6409 -2.6396 -2.1170 -2.1169 -2.0914 -2.0898 -1.3638 -1.3632 -0.3663 -0.3643 1.0313 1.0331 1.0467 1.0503 1.8162 1.8254 2.5112 2.5276 2.8962 2.9046 2.9634 2.9765 5.1120 5.1140 6.4397 6.4503 6.9958 7.0101 7.0512 7.0527 k = 0.0862 0.4052 0.5369 ( 4276 PWs) bands (ev): -11.4619 -11.4619 -11.1815 -11.1815 -8.8996 -8.8995 -8.8086 -8.8086 -4.4638 -4.4637 -2.6458 -2.6446 -2.1114 -2.1112 -2.0826 -2.0811 -1.3689 -1.3684 -0.3671 -0.3652 1.0269 1.0280 1.0427 1.0454 1.7956 1.8041 2.4935 2.5088 2.9053 2.9131 2.9632 2.9754 5.1170 5.1189 6.4517 6.4618 6.9996 7.0132 7.0600 7.0614 k = 0.0776 0.4153 0.5244 ( 4280 PWs) bands (ev): -11.4630 -11.4630 -11.1836 -11.1836 -8.8952 -8.8951 -8.8072 -8.8072 -4.4612 -4.4611 -2.6502 -2.6491 -2.1060 -2.1058 -2.0746 -2.0731 -1.3739 -1.3734 -0.3681 -0.3662 1.0212 1.0213 1.0418 1.0435 1.7762 1.7840 2.4767 2.4907 2.9134 2.9205 2.9629 2.9739 5.1220 5.1237 6.4636 6.4732 7.0023 7.0151 7.0682 7.0697 k = 0.0690 0.4255 0.5119 ( 4276 PWs) bands (ev): -11.4639 -11.4639 -11.1856 -11.1855 -8.8912 -8.8911 -8.8058 -8.8058 -4.4588 -4.4587 -2.6540 -2.6530 -2.1011 -2.1008 -2.0673 -2.0659 -1.3786 -1.3781 -0.3690 -0.3673 1.0147 1.0150 1.0423 1.0434 1.7582 1.7653 2.4612 2.4738 2.9204 2.9269 2.9625 2.9724 5.1267 5.1282 6.4754 6.4844 7.0039 7.0158 7.0760 7.0773 k = 0.0603 0.4356 0.4994 ( 4278 PWs) bands (ev): -11.4648 -11.4648 -11.1873 -11.1873 -8.8875 -8.8874 -8.8046 -8.8046 -4.4566 -4.4565 -2.6573 -2.6564 -2.0965 -2.0963 -2.0607 -2.0595 -1.3831 -1.3826 -0.3700 -0.3685 1.0087 1.0093 1.0436 1.0443 1.7419 1.7481 2.4470 2.4582 2.9265 2.9322 2.9620 2.9707 5.1312 5.1326 6.4867 6.4950 7.0047 7.0155 7.0831 7.0843 k = 0.0517 0.4458 0.4869 ( 4276 PWs) bands (ev): -11.4656 -11.4656 -11.1889 -11.1889 -8.8842 -8.8841 -8.8036 -8.8036 -4.4546 -4.4545 -2.6601 -2.6594 -2.0925 -2.0922 -2.0550 -2.0539 -1.3871 -1.3867 -0.3710 -0.3696 1.0035 1.0042 1.0452 1.0457 1.7273 1.7327 2.4343 2.4440 2.9316 2.9366 2.9617 2.9691 5.1353 5.1365 6.4973 6.5047 7.0048 7.0144 7.0894 7.0906 k = 0.0431 0.4559 0.4744 ( 4276 PWs) bands (ev): -11.4663 -11.4663 -11.1903 -11.1903 -8.8813 -8.8813 -8.8026 -8.8026 -4.4528 -4.4528 -2.6624 -2.6618 -2.0890 -2.0887 -2.0501 -2.0492 -1.3907 -1.3904 -0.3719 -0.3707 0.9992 0.9998 1.0470 1.0473 1.7146 1.7192 2.4234 2.4315 2.9358 2.9401 2.9614 2.9676 5.1390 5.1399 6.5070 6.5134 7.0045 7.0128 7.0950 7.0960 k = 0.0345 0.4661 0.4619 ( 4272 PWs) bands (ev): -11.4668 -11.4668 -11.1914 -11.1914 -8.8789 -8.8789 -8.8019 -8.8019 -4.4514 -4.4513 -2.6643 -2.6638 -2.0860 -2.0858 -2.0461 -2.0453 -1.3937 -1.3935 -0.3727 -0.3717 0.9958 0.9963 1.0488 1.0490 1.7040 1.7077 2.4143 2.4209 2.9392 2.9427 2.9613 2.9663 5.1421 5.1429 6.5155 6.5209 7.0040 7.0109 7.0997 7.1005 k = 0.0259 0.4762 0.4495 ( 4264 PWs) bands (ev): -11.4673 -11.4673 -11.1923 -11.1923 -8.8770 -8.8770 -8.8012 -8.8012 -4.4502 -4.4502 -2.6657 -2.6653 -2.0837 -2.0835 -2.0429 -2.0423 -1.3962 -1.3959 -0.3733 -0.3725 0.9931 0.9936 1.0504 1.0505 1.6957 1.6985 2.4073 2.4123 2.9418 2.9445 2.9615 2.9652 5.1446 5.1452 6.5226 6.5267 7.0036 7.0089 7.1034 7.1041 k = 0.0172 0.4864 0.4370 ( 4260 PWs) bands (ev): -11.4676 -11.4676 -11.1930 -11.1930 -8.8757 -8.8756 -8.8008 -8.8008 -4.4494 -4.4494 -2.6667 -2.6664 -2.0820 -2.0819 -2.0406 -2.0402 -1.3979 -1.3978 -0.3737 -0.3732 0.9913 0.9916 1.0516 1.0517 1.6898 1.6916 2.4025 2.4058 2.9437 2.9455 2.9617 2.9642 5.1465 5.1468 6.5281 6.5309 7.0034 7.0070 7.1062 7.1066 k = 0.0086 0.4965 0.4245 ( 4266 PWs) bands (ev): -11.4678 -11.4678 -11.1934 -11.1933 -8.8748 -8.8748 -8.8005 -8.8005 -4.4489 -4.4489 -2.6672 -2.6671 -2.0809 -2.0809 -2.0391 -2.0389 -1.3990 -1.3989 -0.3739 -0.3737 0.9903 0.9904 1.0524 1.0525 1.6863 1.6873 2.3998 2.4015 2.9450 2.9459 2.9622 2.9634 5.1476 5.1478 6.5317 6.5331 7.0036 7.0054 7.1079 7.1081 k = 0.0000 0.5067 0.4120 ( 4268 PWs) bands (ev): -11.4679 -11.4679 -11.1935 -11.1935 -8.8746 -8.8746 -8.8004 -8.8004 -4.4487 -4.4487 -2.6674 -2.6674 -2.0806 -2.0806 -2.0386 -2.0386 -1.3993 -1.3993 -0.3739 -0.3739 0.9900 0.9900 1.0527 1.0527 1.6855 1.6855 2.3995 2.3995 2.9458 2.9458 2.9627 2.9627 5.1481 5.1481 6.5334 6.5334 7.0043 7.0043 7.1085 7.1085 k = 0.0000 0.5067 0.4120 ( 4268 PWs) bands (ev): -11.4679 -11.4679 -11.1935 -11.1935 -8.8746 -8.8746 -8.8004 -8.8004 -4.4487 -4.4487 -2.6674 -2.6674 -2.0806 -2.0806 -2.0386 -2.0386 -1.3993 -1.3993 -0.3739 -0.3739 0.9900 0.9900 1.0527 1.0527 1.6855 1.6855 2.3995 2.3995 2.9458 2.9458 2.9627 2.9627 5.1481 5.1481 6.5334 6.5334 7.0043 7.0043 7.1085 7.1085 k = 0.0159 0.5121 0.4054 ( 4266 PWs) bands (ev): -11.4700 -11.4700 -11.1909 -11.1908 -8.8752 -8.8750 -8.8006 -8.8005 -4.4494 -4.4494 -2.6664 -2.6661 -2.0805 -2.0797 -2.0392 -2.0386 -1.4012 -1.4010 -0.3713 -0.3703 0.9883 0.9909 1.0520 1.0550 1.6847 1.6852 2.4007 2.4008 2.9427 2.9467 2.9603 2.9646 5.1460 5.1462 6.5337 6.5341 7.0007 7.0031 7.1067 7.1094 k = 0.0318 0.5175 0.3988 ( 4264 PWs) bands (ev): -11.4762 -11.4762 -11.1832 -11.1832 -8.8769 -8.8765 -8.8010 -8.8007 -4.4516 -4.4515 -2.6633 -2.6627 -2.0796 -2.0780 -2.0405 -2.0392 -1.4065 -1.4062 -0.3626 -0.3606 0.9862 0.9910 1.0530 1.0586 1.6828 1.6838 2.4044 2.4046 2.9379 2.9448 2.9577 2.9652 5.1400 5.1404 6.5349 6.5358 6.9927 6.9972 7.1041 7.1091 k = 0.0478 0.5228 0.3921 ( 4262 PWs) bands (ev): -11.4858 -11.4858 -11.1711 -11.1711 -8.8796 -8.8791 -8.8017 -8.8012 -4.4552 -4.4551 -2.6580 -2.6572 -2.0779 -2.0752 -2.0424 -2.0402 -1.4150 -1.4146 -0.3481 -0.3452 0.9840 0.9905 1.0554 1.0631 1.6797 1.6812 2.4104 2.4108 2.9317 2.9401 2.9551 2.9644 5.1303 5.1309 6.5370 6.5383 6.9807 6.9868 7.1007 7.1075 k = 0.0637 0.5282 0.3855 ( 4262 PWs) bands (ev): -11.4982 -11.4982 -11.1553 -11.1552 -8.8832 -8.8826 -8.8026 -8.8020 -4.4604 -4.4603 -2.6507 -2.6497 -2.0757 -2.0715 -2.0448 -2.0413 -1.4264 -1.4259 -0.3283 -0.3245 0.9818 0.9895 1.0590 1.0683 1.6756 1.6776 2.4188 2.4193 2.9243 2.9334 2.9518 2.9619 5.1170 5.1177 6.5398 6.5414 6.9656 6.9728 7.0966 7.1045 k = 0.0796 0.5336 0.3789 ( 4262 PWs) bands (ev): -11.5127 -11.5126 -11.1364 -11.1364 -8.8876 -8.8869 -8.8038 -8.8031 -4.4672 -4.4671 -2.6415 -2.6402 -2.0733 -2.0670 -2.0472 -2.0417 -1.4401 -1.4395 -0.3037 -0.2991 0.9799 0.9884 1.0634 1.0739 1.6704 1.6730 2.4295 2.4300 2.9158 2.9251 2.9470 2.9577 5.1006 5.1014 6.5428 6.5447 6.9483 6.9561 7.0915 7.1001 k = 0.0955 0.5390 0.3723 ( 4271 PWs) bands (ev): -11.5287 -11.5286 -11.1151 -11.1150 -8.8928 -8.8920 -8.8054 -8.8046 -4.4757 -4.4755 -2.6305 -2.6290 -2.0718 -2.0629 -2.0481 -2.0401 -1.4557 -1.4551 -0.2751 -0.2696 0.9785 0.9875 1.0683 1.0795 1.6642 1.6674 2.4421 2.4428 2.9063 2.9157 2.9405 2.9514 5.0812 5.0821 6.5458 6.5480 6.9298 6.9380 7.0852 7.0942 k = 0.1114 0.5444 0.3657 ( 4272 PWs) bands (ev): -11.5457 -11.5456 -11.0917 -11.0917 -8.8986 -8.8977 -8.8074 -8.8065 -4.4860 -4.4858 -2.6178 -2.6161 -2.0719 -2.0623 -2.0441 -2.0355 -1.4728 -1.4721 -0.2430 -0.2367 0.9777 0.9870 1.0734 1.0851 1.6570 1.6608 2.4567 2.4575 2.8959 2.9052 2.9319 2.9430 5.0594 5.0603 6.5483 6.5508 6.9114 6.9197 7.0777 7.0867 k = 0.1274 0.5497 0.3591 ( 4269 PWs) bands (ev): -11.5635 -11.5635 -11.0667 -11.0667 -8.9048 -8.9039 -8.8097 -8.8088 -4.4983 -4.4981 -2.6037 -2.6019 -2.0740 -2.0650 -2.0351 -2.0273 -1.4909 -1.4900 -0.2082 -0.2012 0.9777 0.9870 1.0783 1.0902 1.6490 1.6534 2.4731 2.4741 2.8847 2.8939 2.9212 2.9325 5.0356 5.0365 6.5498 6.5527 6.8942 6.9027 7.0687 7.0775 k = 0.1433 0.5551 0.3524 ( 4271 PWs) bands (ev): -11.5819 -11.5818 -11.0403 -11.0402 -8.9115 -8.9105 -8.8125 -8.8115 -4.5126 -4.5124 -2.5884 -2.5864 -2.0772 -2.0689 -2.0228 -2.0158 -1.5096 -1.5086 -0.1712 -0.1635 0.9783 0.9876 1.0827 1.0949 1.6400 1.6452 2.4911 2.4922 2.8727 2.8818 2.9082 2.9196 5.0104 5.0113 6.5498 6.5532 6.8795 6.8882 7.0582 7.0667 k = 0.1592 0.5605 0.3458 ( 4268 PWs) bands (ev): -11.6007 -11.6006 -11.0126 -11.0125 -8.9183 -8.9173 -8.8156 -8.8146 -4.5291 -4.5289 -2.5720 -2.5699 -2.0810 -2.0731 -2.0078 -2.0013 -1.5286 -1.5273 -0.1326 -0.1242 0.9798 0.9890 1.0866 1.0987 1.6304 1.6363 2.5105 2.5118 2.8601 2.8691 2.8928 2.9043 4.9841 4.9850 6.5482 6.5521 6.8681 6.8769 7.0461 7.0543 k = 0.1751 0.5659 0.3392 ( 4268 PWs) bands (ev): -11.6197 -11.6197 -10.9837 -10.9837 -8.9254 -8.9243 -8.8192 -8.8181 -4.5478 -4.5476 -2.5547 -2.5526 -2.0848 -2.0771 -1.9902 -1.9842 -1.5476 -1.5460 -0.0929 -0.0839 0.9819 0.9910 1.0897 1.1016 1.6200 1.6268 2.5311 2.5327 2.8468 2.8556 2.8750 2.8866 4.9574 4.9582 6.5449 6.5493 6.8606 6.8695 7.0327 7.0403 k = 0.1910 0.5713 0.3326 ( 4264 PWs) bands (ev): -11.6390 -11.6389 -10.9539 -10.9538 -8.9325 -8.9314 -8.8231 -8.8220 -4.5689 -4.5687 -2.5369 -2.5348 -2.0884 -2.0807 -1.9702 -1.9644 -1.5664 -1.5644 -0.0525 -0.0429 0.9847 0.9936 1.0917 1.1035 1.6092 1.6167 2.5527 2.5546 2.8326 2.8413 2.8548 2.8667 4.9308 4.9315 6.5403 6.5452 6.8571 6.8659 7.0183 7.0250 k = 0.2070 0.5766 0.3260 ( 4259 PWs) bands (ev): -11.6584 -11.6583 -10.9231 -10.9231 -8.9394 -8.9384 -8.8273 -8.8262 -4.5924 -4.5921 -2.5186 -2.5166 -2.0912 -2.0835 -1.9478 -1.9423 -1.5846 -1.5823 -0.0120 -0.0018 0.9879 0.9967 1.0926 1.1040 1.5979 1.6064 2.5751 2.5774 2.8171 2.8253 2.8335 2.8453 4.9046 4.9054 6.5350 6.5402 6.8572 6.8656 7.0033 7.0089 k = 0.2229 0.5820 0.3194 ( 4265 PWs) bands (ev): -11.6780 -11.6779 -10.8915 -10.8914 -8.9463 -8.9452 -8.8318 -8.8308 -4.6182 -4.6180 -2.5003 -2.4984 -2.0930 -2.0852 -1.9232 -1.9182 -1.6021 -1.5993 0.0285 0.0393 0.9914 1.0000 1.0922 1.1032 1.5866 1.5959 2.5979 2.6007 2.7974 2.8047 2.8146 2.8246 4.8795 4.8803 6.5298 6.5351 6.8600 6.8676 6.9888 6.9926 k = 0.2388 0.5874 0.3127 ( 4263 PWs) bands (ev): -11.6976 -11.6976 -10.8591 -10.8590 -8.9528 -8.9517 -8.8366 -8.8356 -4.6465 -4.6462 -2.4822 -2.4806 -2.0932 -2.0853 -1.8969 -1.8924 -1.6186 -1.6152 0.0686 0.0799 0.9948 1.0033 1.0903 1.1010 1.5754 1.5857 2.6205 2.6242 2.7709 2.7799 2.7988 2.8076 4.8558 4.8566 6.5254 6.5306 6.8641 6.8703 6.9761 6.9772 k = 0.2547 0.5928 0.3061 ( 4262 PWs) bands (ev): -11.7174 -11.7173 -10.8259 -10.8258 -8.9590 -8.9579 -8.8417 -8.8406 -4.6771 -4.6769 -2.4648 -2.4634 -2.0916 -2.0834 -1.8695 -1.8656 -1.6336 -1.6293 0.1082 0.1200 0.9976 1.0061 1.0870 1.0972 1.5647 1.5759 2.6415 2.6471 2.7398 2.7514 2.7854 2.7938 4.8338 4.8346 6.5225 6.5274 6.8668 6.8721 6.9645 6.9675 k = 0.2706 0.5982 0.2995 ( 4264 PWs) bands (ev): -11.7372 -11.7371 -10.7920 -10.7920 -8.9647 -8.9636 -8.8468 -8.8458 -4.7100 -4.7098 -2.4485 -2.4473 -2.0875 -2.0791 -1.8420 -1.8388 -1.6463 -1.6410 0.1471 0.1593 0.9995 1.0079 1.0821 1.0919 1.5550 1.5671 2.6574 2.6679 2.7058 2.7223 2.7753 2.7830 4.8139 4.8147 6.5215 6.5261 6.8649 6.8718 6.9572 6.9648 k = 0.2866 0.6035 0.2929 ( 4264 PWs) bands (ev): -11.7571 -11.7570 -10.7575 -10.7574 -8.9698 -8.9688 -8.8522 -8.8511 -4.7452 -4.7449 -2.4337 -2.4329 -2.0804 -2.0720 -1.8162 -1.8138 -1.6554 -1.6487 0.1852 0.1977 0.9997 1.0081 1.0756 1.0851 1.5468 1.5597 2.6559 2.6688 2.6842 2.7025 2.7713 2.7777 4.7963 4.7971 6.5228 6.5268 6.8579 6.8675 6.9570 6.9687 k = 0.3025 0.6089 0.2863 ( 4266 PWs) bands (ev): -11.7771 -11.7770 -10.7224 -10.7223 -8.9743 -8.9733 -8.8575 -8.8565 -4.7824 -4.7822 -2.4209 -2.4204 -2.0701 -2.0615 -1.7953 -1.7928 -1.6583 -1.6500 0.2224 0.2354 0.9977 1.0062 1.0675 1.0768 1.5405 1.5541 2.6286 2.6302 2.6907 2.6965 2.7772 2.7816 4.7811 4.7819 6.5265 6.5298 6.8482 6.8595 6.9635 6.9774 k = 0.3184 0.6143 0.2797 ( 4258 PWs) bands (ev): -11.7971 -11.7971 -10.6866 -10.6866 -8.9781 -8.9772 -8.8630 -8.8620 -4.8215 -4.8213 -2.4105 -2.4102 -2.0562 -2.0476 -1.7825 -1.7794 -1.6519 -1.6422 0.2589 0.2721 0.9928 1.0015 1.0579 1.0672 1.5367 1.5507 2.5896 2.5916 2.6862 2.6902 2.7927 2.7957 4.7685 4.7692 6.5325 6.5352 6.8383 6.8504 6.9742 6.9892 k = 0.3343 0.6197 0.2730 ( 4268 PWs) bands (ev): -11.8172 -11.8172 -10.6504 -10.6503 -8.9812 -8.9802 -8.8683 -8.8674 -4.8625 -4.8623 -2.4026 -2.4025 -2.0387 -2.0300 -1.7785 -1.7752 -1.6349 -1.6248 0.2947 0.3081 0.9846 0.9935 1.0468 1.0564 1.5356 1.5499 2.5478 2.5512 2.6752 2.6804 2.8135 2.8160 4.7585 4.7592 6.5405 6.5428 6.8300 6.8423 6.9872 7.0026 k = 0.3343 0.6197 0.2730 ( 4268 PWs) bands (ev): -11.8172 -11.8172 -10.6504 -10.6503 -8.9812 -8.9802 -8.8683 -8.8674 -4.8625 -4.8623 -2.4026 -2.4025 -2.0387 -2.0300 -1.7785 -1.7752 -1.6349 -1.6248 0.2947 0.3081 0.9846 0.9935 1.0468 1.0564 1.5356 1.5499 2.5478 2.5512 2.6752 2.6804 2.8135 2.8160 4.7585 4.7592 6.5405 6.5428 6.8300 6.8423 6.9872 7.0026 k = 0.3426 0.6099 0.2594 ( 4248 PWs) bands (ev): -11.8579 -11.8579 -10.5746 -10.5745 -8.9866 -8.9857 -8.8793 -8.8784 -4.9512 -4.9510 -2.3886 -2.3886 -1.9974 -1.9888 -1.7770 -1.7737 -1.5894 -1.5793 0.3665 0.3804 0.9637 0.9734 1.0217 1.0322 1.5367 1.5513 2.4586 2.4635 2.6485 2.6552 2.8598 2.8620 4.7426 4.7432 6.5618 6.5640 6.8150 6.8272 7.0174 7.0329 k = 0.3509 0.6002 0.2457 ( 4252 PWs) bands (ev): -11.8968 -11.8968 -10.4981 -10.4980 -8.9919 -8.9912 -8.8900 -8.8892 -5.0442 -5.0441 -2.3740 -2.3739 -1.9534 -1.9450 -1.7734 -1.7700 -1.5417 -1.5318 0.4357 0.4500 0.9426 0.9533 0.9953 1.0070 1.5389 1.5537 2.3664 2.3719 2.6198 2.6269 2.9061 2.9081 4.7302 4.7308 6.5892 6.5914 6.8002 6.8118 7.0497 7.0649 k = 0.3592 0.5904 0.2321 ( 4248 PWs) bands (ev): -11.9339 -11.9339 -10.4213 -10.4212 -8.9972 -8.9965 -8.9004 -8.8998 -5.1404 -5.1403 -2.3590 -2.3587 -1.9071 -1.8988 -1.7680 -1.7647 -1.4921 -1.4823 0.5019 0.5165 0.9211 0.9332 0.9677 0.9808 1.5419 1.5568 2.2721 2.2779 2.5889 2.5961 2.9521 2.9539 4.7214 4.7219 6.6230 6.6251 6.7869 6.7980 7.0820 7.0968 k = 0.3675 0.5807 0.2184 ( 4244 PWs) bands (ev): -11.9691 -11.9690 -10.3443 -10.3442 -9.0023 -9.0017 -8.9106 -8.9100 -5.2387 -5.2386 -2.3437 -2.3434 -1.8585 -1.8504 -1.7614 -1.7581 -1.4409 -1.4313 0.5648 0.5796 0.8993 0.9131 0.9389 0.9540 1.5454 1.5604 2.1765 2.1824 2.5559 2.5630 2.9974 2.9990 4.7160 4.7165 6.6631 6.6653 6.7760 6.7864 7.1132 7.1276 k = 0.3757 0.5709 0.2048 ( 4246 PWs) bands (ev): -12.0023 -12.0022 -10.2676 -10.2675 -9.0073 -9.0067 -8.9204 -8.9199 -5.3381 -5.3380 -2.3285 -2.3280 -1.8082 -1.8003 -1.7537 -1.7505 -1.3883 -1.3788 0.6243 0.6394 0.8769 0.8932 0.9092 0.9268 1.5492 1.5641 2.0805 2.0864 2.5212 2.5281 3.0419 3.0433 4.7137 4.7142 6.7094 6.7118 6.7679 6.7775 7.1426 7.1565 k = 0.3840 0.5611 0.1911 ( 4238 PWs) bands (ev): -12.0334 -12.0334 -10.1914 -10.1914 -9.0120 -9.0116 -8.9298 -8.9294 -5.4376 -5.4375 -2.3135 -2.3130 -1.7574 -1.7518 -1.7422 -1.7412 -1.3345 -1.3253 0.6803 0.6956 0.8535 0.8730 0.8790 0.8999 1.5527 1.5676 1.9849 1.9908 2.4852 2.4919 3.0851 3.0864 4.7143 4.7149 6.7549 6.7646 6.7697 6.7713 7.1696 7.1830 k = 0.3923 0.5514 0.1775 ( 4238 PWs) bands (ev): -12.0626 -12.0626 -10.1163 -10.1162 -9.0166 -9.0162 -8.9388 -8.9384 -5.5363 -5.5362 -2.2989 -2.2983 -1.7383 -1.7356 -1.7014 -1.6942 -1.2800 -1.2710 0.7326 0.7481 0.8285 0.8465 0.8548 0.8740 1.5558 1.5705 1.8906 1.8965 2.4485 2.4548 3.1270 3.1280 4.7176 4.7182 6.7573 6.7677 6.8233 6.8236 7.1941 7.2069 k = 0.4006 0.5416 0.1638 ( 4244 PWs) bands (ev): -12.0897 -12.0896 -10.0426 -10.0425 -9.0209 -9.0206 -8.9473 -8.9470 -5.6332 -5.6332 -2.2849 -2.2843 -1.7296 -1.7268 -1.6476 -1.6404 -1.2251 -1.2164 0.7783 0.7946 0.8031 0.8180 0.8353 0.8504 1.5582 1.5724 1.7986 1.8043 2.4116 2.4175 3.1671 3.1679 4.7230 4.7237 6.7571 6.7667 6.8878 6.8883 7.2157 7.2280 k = 0.4089 0.5319 0.1502 ( 4252 PWs) bands (ev): -12.1146 -12.1146 -9.9708 -9.9707 -9.0249 -9.0246 -8.9554 -8.9551 -5.7276 -5.7276 -2.2717 -2.2710 -1.7212 -1.7184 -1.5930 -1.5862 -1.1702 -1.1618 0.7722 0.7757 0.8148 0.8195 0.8349 0.8502 1.5594 1.5731 1.7097 1.7153 2.3751 2.3805 3.2053 3.2059 4.7303 4.7310 6.7589 6.7679 6.9579 6.9584 7.2346 7.2462 k = 0.4172 0.5221 0.1365 ( 4252 PWs) bands (ev): -12.1375 -12.1375 -9.9015 -9.9014 -9.0286 -9.0284 -8.9629 -8.9627 -5.8184 -5.8184 -2.2593 -2.2586 -1.7130 -1.7104 -1.5386 -1.5321 -1.1157 -1.1078 0.7417 0.7442 0.7958 0.8004 0.8759 0.8898 1.5591 1.5716 1.6252 1.6314 2.3395 2.3444 3.2412 3.2416 4.7390 4.7397 6.7625 6.7711 7.0327 7.0330 7.2507 7.2615 k = 0.4254 0.5124 0.1229 ( 4252 PWs) bands (ev): -12.1582 -12.1582 -9.8353 -9.8353 -9.0320 -9.0318 -8.9698 -8.9697 -5.9049 -5.9049 -2.2479 -2.2472 -1.7052 -1.7028 -1.4849 -1.4788 -1.0624 -1.0549 0.7102 0.7111 0.7763 0.7793 0.9157 0.9291 1.5406 1.5440 1.5628 1.5770 2.3054 2.3099 3.2747 3.2749 4.7486 4.7493 6.7678 6.7757 7.1113 7.1114 7.2641 7.2742 k = 0.4337 0.5026 0.1092 ( 4256 PWs) bands (ev): -12.1768 -12.1768 -9.7730 -9.7729 -9.0350 -9.0349 -8.9761 -8.9760 -5.9859 -5.9859 -2.2375 -2.2369 -1.6979 -1.6957 -1.4328 -1.4271 -1.0109 -1.0038 0.6781 0.6784 0.7566 0.7583 0.9529 0.9656 1.4694 1.4728 1.5578 1.5709 2.2734 2.2774 3.3054 3.3055 4.7588 4.7595 6.7742 6.7815 7.1921 7.1924 7.2753 7.2843 k = 0.4420 0.4929 0.0956 ( 4252 PWs) bands (ev): -12.1932 -12.1932 -9.7152 -9.7151 -9.0377 -9.0376 -8.9818 -8.9818 -6.0606 -6.0606 -2.2283 -2.2277 -1.6913 -1.6893 -1.3831 -1.3779 -0.9618 -0.9554 0.6460 0.6472 0.7369 0.7375 0.9870 0.9990 1.4027 1.4059 1.5542 1.5662 2.2439 2.2474 3.3331 3.3332 4.7690 4.7696 6.7813 6.7880 7.2712 7.2743 7.2870 7.2923 k = 0.4503 0.4831 0.0819 ( 4236 PWs) bands (ev): -12.2075 -12.2074 -9.6627 -9.6627 -9.0400 -9.0400 -8.9868 -8.9868 -6.1281 -6.1281 -2.2201 -2.2196 -1.6853 -1.6835 -1.3366 -1.3320 -0.9161 -0.9103 0.6155 0.6172 0.7172 0.7173 1.0180 1.0289 1.3437 1.3464 1.5500 1.5609 2.2175 2.2205 3.3577 3.3577 4.7788 4.7794 6.7888 6.7948 7.2897 7.2978 7.3557 7.3563 k = 0.4586 0.4733 0.0683 ( 4244 PWs) bands (ev): -12.2195 -12.2195 -9.6165 -9.6164 -9.0420 -9.0419 -8.9912 -8.9912 -6.1873 -6.1873 -2.2132 -2.2128 -1.6801 -1.6786 -1.2946 -1.2906 -0.8747 -0.8696 0.5873 0.5893 0.6977 0.6984 1.0455 1.0552 1.2932 1.2954 1.5454 1.5551 2.1945 2.1970 3.3788 3.3789 4.7878 4.7884 6.7962 6.8013 7.2952 7.3020 7.4334 7.4336 k = 0.4669 0.4636 0.0546 ( 4244 PWs) bands (ev): -12.2294 -12.2294 -9.5772 -9.5772 -9.0436 -9.0436 -8.9948 -8.9948 -6.2372 -6.2372 -2.2075 -2.2072 -1.6757 -1.6745 -1.2580 -1.2546 -0.8386 -0.8344 0.5625 0.5645 0.6798 0.6807 1.0692 1.0775 1.2517 1.2533 1.5408 1.5490 2.1753 2.1773 3.3964 3.3965 4.7958 4.7963 6.8030 6.8072 7.2991 7.3046 7.5048 7.5048 k = 0.4751 0.4538 0.0410 ( 4246 PWs) bands (ev): -12.2371 -12.2371 -9.5457 -9.5457 -9.0448 -9.0448 -8.9976 -8.9976 -6.2772 -6.2772 -2.2031 -2.2028 -1.6722 -1.6713 -1.2279 -1.2253 -0.8090 -0.8057 0.5419 0.5436 0.6643 0.6653 1.0888 1.0953 1.2194 1.2206 1.5367 1.5432 2.1601 2.1616 3.4102 3.4103 4.8023 4.8027 6.8089 6.8121 7.3020 7.3062 7.5661 7.5662 k = 0.4834 0.4441 0.0273 ( 4256 PWs) bands (ev): -12.2426 -12.2426 -9.5227 -9.5226 -9.0457 -9.0457 -8.9996 -8.9996 -6.3063 -6.3063 -2.1999 -2.1997 -1.6697 -1.6691 -1.2054 -1.2037 -0.7868 -0.7845 0.5266 0.5278 0.6524 0.6531 1.1037 1.1082 1.1964 1.1971 1.5337 1.5381 2.1491 2.1501 3.4202 3.4203 4.8072 4.8074 6.8135 6.8157 7.3040 7.3069 7.6138 7.6139 k = 0.4917 0.4343 0.0137 ( 4256 PWs) bands (ev): -12.2459 -12.2459 -9.5086 -9.5086 -9.0462 -9.0462 -9.0009 -9.0009 -6.3240 -6.3240 -2.1979 -2.1978 -1.6681 -1.6678 -1.1914 -1.1905 -0.7728 -0.7717 0.5171 0.5178 0.6448 0.6452 1.1135 1.1158 1.1825 1.1829 1.5321 1.5344 2.1426 2.1431 3.4262 3.4263 4.8102 4.8103 6.8166 6.8177 7.3055 7.3069 7.6442 7.6443 k = 0.5000 0.4246 0.0000 ( 4268 PWs) bands (ev): -12.2470 -12.2470 -9.5039 -9.5039 -9.0464 -9.0464 -9.0013 -9.0013 -6.3299 -6.3299 -2.1973 -2.1973 -1.6674 -1.6674 -1.1863 -1.1863 -0.7677 -0.7677 0.5142 0.5142 0.6424 0.6424 1.1176 1.1176 1.1780 1.1780 1.5323 1.5323 2.1406 2.1406 3.4283 3.4283 4.8112 4.8112 6.8180 6.8180 7.3064 7.3064 7.6547 7.6547 k = 0.5000 0.4246 0.0000 ( 4268 PWs) bands (ev): -12.2470 -12.2470 -9.5039 -9.5039 -9.0464 -9.0464 -9.0013 -9.0013 -6.3299 -6.3299 -2.1973 -2.1973 -1.6674 -1.6674 -1.1863 -1.1863 -0.7677 -0.7677 0.5142 0.5142 0.6424 0.6424 1.1176 1.1176 1.1780 1.1780 1.5323 1.5323 2.1406 2.1406 3.4283 3.4283 4.8112 4.8112 6.8180 6.8180 7.3064 7.3064 7.6547 7.6547 k = 0.4857 0.4124 0.0000 ( 4264 PWs) bands (ev): -12.2474 -12.2474 -9.5038 -9.5038 -9.0455 -9.0455 -9.0011 -9.0011 -6.3298 -6.3298 -2.1987 -2.1986 -1.6687 -1.6686 -1.1869 -1.1867 -0.7689 -0.7687 0.5131 0.5131 0.6392 0.6397 1.1010 1.1016 1.1994 1.1995 1.5326 1.5336 2.1415 2.1425 3.4272 3.4274 4.8131 4.8133 6.8198 6.8202 7.3043 7.3043 7.6559 7.6561 k = 0.4714 0.4003-0.0000 ( 4262 PWs) bands (ev): -12.2484 -12.2484 -9.5037 -9.5037 -9.0428 -9.0428 -9.0005 -9.0005 -6.3293 -6.3293 -2.2028 -2.2027 -1.6725 -1.6721 -1.1885 -1.1881 -0.7723 -0.7720 0.5100 0.5100 0.6302 0.6312 1.0749 1.0758 1.2405 1.2406 1.5345 1.5364 2.1453 2.1473 3.4244 3.4247 4.8188 4.8193 6.8256 6.8264 7.2980 7.2980 7.6598 7.6601 k = 0.4571 0.3882 0.0000 ( 4258 PWs) bands (ev): -12.2502 -12.2502 -9.5036 -9.5035 -9.0384 -9.0384 -8.9995 -8.9995 -6.3286 -6.3285 -2.2097 -2.2094 -1.6787 -1.6781 -1.1910 -1.1904 -0.7779 -0.7774 0.5048 0.5049 0.6159 0.6172 1.0514 1.0525 1.2885 1.2887 1.5380 1.5408 2.1519 2.1549 3.4197 3.4203 4.8283 4.8290 6.8353 6.8365 7.2875 7.2875 7.6662 7.6667 k = 0.4429 0.3760 0.0000 ( 4260 PWs) bands (ev): -12.2526 -12.2526 -9.5033 -9.5033 -9.0322 -9.0322 -8.9982 -8.9981 -6.3275 -6.3275 -2.2191 -2.2188 -1.6871 -1.6864 -1.1944 -1.1936 -0.7855 -0.7850 0.4977 0.4978 0.5968 0.5984 1.0324 1.0338 1.3408 1.3411 1.5431 1.5469 2.1612 2.1651 3.4133 3.4140 4.8416 4.8425 6.8487 6.8503 7.2730 7.2730 7.6751 7.6758 k = 0.4286 0.3639 0.0000 ( 4252 PWs) bands (ev): -12.2556 -12.2556 -9.5030 -9.5029 -9.0243 -9.0243 -8.9965 -8.9964 -6.3261 -6.3261 -2.2311 -2.2307 -1.6978 -1.6970 -1.1987 -1.1977 -0.7953 -0.7945 0.4884 0.4886 0.5738 0.5755 1.0182 1.0197 1.3966 1.3968 1.5500 1.5547 2.1732 2.1780 3.4052 3.4060 4.8584 4.8596 6.8658 6.8679 7.2545 7.2545 7.6864 7.6872 k = 0.4143 0.3518 0.0000 ( 4260 PWs) bands (ev): -12.2593 -12.2593 -9.5027 -9.5026 -9.0149 -9.0148 -8.9944 -8.9943 -6.3245 -6.3244 -2.2455 -2.2450 -1.7106 -1.7096 -1.2038 -1.2027 -0.8069 -0.8061 0.4772 0.4775 0.5477 0.5496 1.0081 1.0097 1.4547 1.4548 1.5589 1.5647 2.1878 2.1934 3.3955 3.3965 4.8786 4.8800 6.8864 6.8888 7.2322 7.2322 7.7000 7.7009 k = 0.4000 0.3397-0.0000 ( 4256 PWs) bands (ev): -12.2636 -12.2636 -9.5022 -9.5021 -9.0038 -9.0038 -8.9920 -8.9919 -6.3226 -6.3225 -2.2622 -2.2617 -1.7253 -1.7242 -1.2097 -1.2085 -0.8204 -0.8195 0.4639 0.4643 0.5197 0.5214 1.0019 1.0035 1.5126 1.5133 1.5714 1.5786 2.2048 2.2111 3.3843 3.3854 4.9020 4.9037 6.9101 6.9129 7.2062 7.2063 7.7159 7.7169 k = 0.3857 0.3275 0.0000 ( 4258 PWs) bands (ev): -12.2684 -12.2684 -9.5017 -9.5016 -8.9915 -8.9915 -8.9891 -8.9890 -6.3205 -6.3204 -2.2811 -2.2804 -1.7418 -1.7406 -1.2164 -1.2150 -0.8356 -0.8346 0.4483 0.4490 0.4907 0.4922 0.9988 1.0005 1.5602 1.5602 1.5990 1.6062 2.2241 2.2310 3.3718 3.3730 4.9283 4.9303 6.9368 6.9400 7.1768 7.1769 7.7340 7.7350 k = 0.3714 0.3154 0.0000 ( 4258 PWs) bands (ev): -12.2737 -12.2737 -9.5012 -9.5010 -8.9863 -8.9861 -8.9774 -8.9774 -6.3181 -6.3180 -2.3018 -2.3011 -1.7599 -1.7585 -1.2237 -1.2222 -0.8523 -0.8512 0.4298 0.4310 0.4621 0.4631 0.9985 1.0002 1.5815 1.5848 1.6556 1.6598 2.2455 2.2529 3.3580 3.3594 4.9573 4.9595 6.9661 6.9697 7.1442 7.1443 7.7542 7.7553 k = 0.3571 0.3033 0.0000 ( 4266 PWs) bands (ev): -12.2794 -12.2794 -9.5006 -9.5004 -8.9830 -8.9828 -8.9623 -8.9623 -6.3156 -6.3154 -2.3244 -2.3236 -1.7794 -1.7780 -1.2316 -1.2300 -0.8705 -0.8693 0.4075 0.4094 0.4355 0.4357 1.0005 1.0022 1.5965 1.6014 1.7211 1.7242 2.2688 2.2767 3.3432 3.3446 4.9887 4.9911 6.9978 7.0017 7.1086 7.1089 7.7766 7.7776 k = 0.3429 0.2911 0.0000 ( 4266 PWs) bands (ev): -12.2855 -12.2855 -9.4999 -9.4998 -8.9794 -8.9792 -8.9461 -8.9460 -6.3128 -6.3127 -2.3485 -2.3477 -1.8000 -1.7986 -1.2401 -1.2384 -0.8898 -0.8885 0.3811 0.3835 0.4114 0.4117 1.0045 1.0062 1.6113 1.6169 1.7892 1.7920 2.2938 2.3020 3.3274 3.3289 5.0221 5.0248 7.0314 7.0352 7.0703 7.0712 7.8012 7.8021 k = 0.3286 0.2790 0.0000 ( 4262 PWs) bands (ev): -12.2920 -12.2920 -9.4992 -9.4990 -8.9757 -8.9754 -8.9288 -8.9287 -6.3099 -6.3097 -2.3739 -2.3731 -1.8217 -1.8202 -1.2489 -1.2472 -0.9102 -0.9089 0.3521 0.3547 0.3891 0.3896 1.0103 1.0120 1.6267 1.6327 1.8589 1.8614 2.3203 2.3287 3.3109 3.3125 5.0571 5.0601 7.0291 7.0295 7.0666 7.0723 7.8279 7.8286 k = 0.3143 0.2669 0.0000 ( 4250 PWs) bands (ev): -12.2987 -12.2987 -9.4985 -9.4983 -8.9717 -8.9715 -8.9106 -8.9106 -6.3068 -6.3067 -2.4005 -2.3996 -1.8442 -1.8427 -1.2582 -1.2564 -0.9314 -0.9301 0.3223 0.3249 0.3674 0.3680 1.0177 1.0193 1.6426 1.6489 1.9296 1.9319 2.3481 2.3566 3.2938 3.2954 5.0935 5.0967 6.9867 6.9868 7.1031 7.1088 7.8567 7.8573 k = 0.3000 0.2547 0.0000 ( 4256 PWs) bands (ev): -12.3056 -12.3056 -9.4977 -9.4975 -8.9676 -8.9673 -8.8917 -8.8916 -6.3037 -6.3035 -2.4280 -2.4271 -1.8673 -1.8658 -1.2677 -1.2659 -0.9533 -0.9520 0.2925 0.2950 0.3456 0.3462 1.0264 1.0280 1.6592 1.6656 2.0009 2.0031 2.3768 2.3854 3.2762 3.2778 5.1307 5.1342 6.9421 6.9423 7.1406 7.1465 7.8877 7.8881 k = 0.2857 0.2426 0.0000 ( 4254 PWs) bands (ev): -12.3127 -12.3127 -9.4969 -9.4967 -8.9633 -8.9631 -8.8722 -8.8721 -6.3005 -6.3003 -2.4562 -2.4553 -1.8908 -1.8893 -1.2773 -1.2755 -0.9757 -0.9744 0.2632 0.2656 0.3237 0.3242 1.0363 1.0380 1.6762 1.6827 2.0726 2.0746 2.4064 2.4150 3.2583 3.2599 5.1685 5.1723 6.8960 6.8964 7.1786 7.1849 7.9208 7.9209 k = 0.2714 0.2305 0.0000 ( 4254 PWs) bands (ev): -12.3198 -12.3198 -9.4961 -9.4959 -8.9590 -8.9587 -8.8522 -8.8521 -6.2972 -6.2970 -2.4848 -2.4839 -1.9145 -1.9129 -1.2871 -1.2853 -0.9984 -0.9971 0.2347 0.2369 0.3016 0.3021 1.0474 1.0490 1.6936 1.7000 2.1442 2.1461 2.4366 2.4450 3.2403 3.2419 5.2065 5.2105 6.8489 6.8494 7.2168 7.2235 7.9557 7.9558 k = 0.2571 0.2183 0.0000 ( 4264 PWs) bands (ev): -12.3270 -12.3270 -9.4952 -9.4950 -8.9546 -8.9543 -8.8319 -8.8319 -6.2939 -6.2937 -2.5136 -2.5127 -1.9381 -1.9367 -1.2969 -1.2952 -1.0212 -1.0199 0.2070 0.2091 0.2795 0.2800 1.0593 1.0609 1.7111 1.7175 2.2156 2.2172 2.4671 2.4752 3.2223 3.2238 5.2441 5.2484 6.8010 6.8017 7.2551 7.2620 7.9923 7.9928 k = 0.2429 0.2062 0.0000 ( 4262 PWs) bands (ev): -12.3342 -12.3342 -9.4944 -9.4941 -8.9501 -8.9499 -8.8115 -8.8115 -6.2906 -6.2904 -2.5424 -2.5415 -1.9616 -1.9602 -1.3067 -1.3050 -1.0440 -1.0427 0.1803 0.1823 0.2575 0.2579 1.0720 1.0736 1.7288 1.7350 2.2862 2.2876 2.4978 2.5056 3.2044 3.2059 5.2811 5.2856 6.7528 6.7537 7.2930 7.3002 8.0307 8.0314 k = 0.2286 0.1941 0.0000 ( 4252 PWs) bands (ev): -12.3413 -12.3413 -9.4935 -9.4933 -8.9457 -8.9455 -8.7911 -8.7911 -6.2873 -6.2871 -2.5710 -2.5701 -1.9848 -1.9834 -1.3163 -1.3146 -1.0665 -1.0652 0.1548 0.1567 0.2357 0.2362 1.0853 1.0868 1.7463 1.7524 2.3558 2.3569 2.5285 2.5358 3.1868 3.1882 5.3170 5.3217 6.7046 6.7057 7.3304 7.3378 8.0704 8.0715 k = 0.2143 0.1820 0.0000 ( 4256 PWs) bands (ev): -12.3482 -12.3482 -9.4926 -9.4924 -8.9414 -8.9411 -8.7709 -8.7709 -6.2841 -6.2839 -2.5991 -2.5983 -2.0074 -2.0060 -1.3257 -1.3241 -1.0886 -1.0873 0.1304 0.1322 0.2144 0.2149 1.0990 1.1005 1.7637 1.7695 2.4239 2.4244 2.5593 2.5659 3.1696 3.1710 5.3515 5.3564 6.6569 6.6580 7.3670 7.3746 8.1113 8.1128 k = 0.2000 0.1698-0.0000 ( 4260 PWs) bands (ev): -12.3550 -12.3550 -9.4918 -9.4916 -8.9371 -8.9369 -8.7511 -8.7510 -6.2810 -6.2808 -2.6266 -2.6257 -2.0293 -2.0280 -1.3349 -1.3333 -1.1101 -1.1089 0.1073 0.1090 0.1937 0.1941 1.1131 1.1145 1.7807 1.7862 2.4893 2.4896 2.5905 2.5960 3.1530 3.1542 5.3843 5.3893 6.6099 6.6112 7.4026 7.4104 8.1530 8.1547 k = 0.1857 0.1577 0.0000 ( 4260 PWs) bands (ev): -12.3615 -12.3615 -9.4909 -9.4908 -8.9329 -8.9327 -8.7317 -8.7317 -6.2780 -6.2778 -2.6531 -2.6523 -2.0504 -2.0492 -1.3437 -1.3422 -1.1308 -1.1297 0.0856 0.0871 0.1738 0.1742 1.1272 1.1286 1.7971 1.8024 2.5500 2.5519 2.6230 2.6267 3.1370 3.1381 5.4150 5.4202 6.5641 6.5655 7.4372 7.4449 8.1949 8.1970 k = 0.1714 0.1456 0.0000 ( 4272 PWs) bands (ev): -12.3677 -12.3677 -9.4901 -9.4900 -8.9289 -8.9287 -8.7130 -8.7130 -6.2751 -6.2749 -2.6786 -2.6778 -2.0705 -2.0694 -1.3521 -1.3507 -1.1507 -1.1496 0.0652 0.0667 0.1547 0.1551 1.1412 1.1426 1.8130 1.8179 2.6028 2.6075 2.6600 2.6604 3.1217 3.1227 5.4436 5.4488 6.5198 6.5214 7.4704 7.4781 8.2366 8.2390 k = 0.1571 0.1334-0.0000 ( 4264 PWs) bands (ev): -12.3736 -12.3736 -9.4894 -9.4892 -8.9251 -8.9249 -8.6952 -8.6951 -6.2724 -6.2722 -2.7028 -2.7021 -2.0895 -2.0884 -1.3600 -1.3587 -1.1695 -1.1685 0.0463 0.0476 0.1367 0.1370 1.1551 1.1563 1.8281 1.8327 2.6436 2.6509 2.7024 2.7048 3.1072 3.1081 5.4698 5.4750 6.4773 6.4791 7.5023 7.5098 8.2776 8.2802 k = 0.1429 0.1213 0.0000 ( 4266 PWs) bands (ev): -12.3791 -12.3791 -9.4886 -9.4885 -8.9214 -8.9213 -8.6783 -8.6782 -6.2698 -6.2697 -2.7256 -2.7249 -2.1072 -2.1062 -1.3674 -1.3662 -1.1871 -1.1862 0.0288 0.0301 0.1198 0.1201 1.1684 1.1696 1.8423 1.8465 2.6746 2.6823 2.7517 2.7548 3.0937 3.0944 5.4934 5.4986 6.4371 6.4390 7.5325 7.5398 8.3173 8.3200 k = 0.1286 0.1092 0.0000 ( 4266 PWs) bands (ev): -12.3842 -12.3842 -9.4879 -9.4878 -8.9181 -8.9179 -8.6625 -8.6625 -6.2675 -6.2673 -2.7467 -2.7460 -2.1236 -2.1227 -1.3743 -1.3731 -1.2034 -1.2026 0.0129 0.0140 0.1042 0.1045 1.1812 1.1823 1.8555 1.8593 2.7003 2.7075 2.8018 2.8048 3.0811 3.0817 5.5145 5.5196 6.3995 6.4014 7.5608 7.5678 8.3550 8.3579 k = 0.1143 0.0970 0.0000 ( 4262 PWs) bands (ev): -12.3889 -12.3889 -9.4873 -9.4872 -8.9150 -8.9148 -8.6480 -8.6480 -6.2653 -6.2652 -2.7660 -2.7654 -2.1385 -2.1377 -1.3805 -1.3795 -1.2184 -1.2176 -0.0014 -0.0004 0.0899 0.0902 1.1932 1.1942 1.8676 1.8711 2.7228 2.7293 2.8496 2.8522 3.0696 3.0700 5.5331 5.5380 6.3647 6.3666 7.5872 7.5938 8.3902 8.3932 k = 0.1000 0.0849-0.0000 ( 4262 PWs) bands (ev): -12.3931 -12.3931 -9.4867 -9.4866 -8.9122 -8.9120 -8.6349 -8.6348 -6.2634 -6.2633 -2.7834 -2.7829 -2.1519 -2.1512 -1.3861 -1.3852 -1.2318 -1.2311 -0.0141 -0.0133 0.0771 0.0774 1.2043 1.2052 1.8785 1.8816 2.7426 2.7484 2.8935 2.8958 3.0592 3.0595 5.5491 5.5537 6.3331 6.3350 7.6114 7.6174 8.4224 8.4253 k = 0.0857 0.0728 0.0000 ( 4260 PWs) bands (ev): -12.3968 -12.3968 -9.4862 -9.4861 -8.9097 -8.9096 -8.6232 -8.6232 -6.2617 -6.2616 -2.7987 -2.7983 -2.1637 -2.1631 -1.3910 -1.3902 -1.2436 -1.2430 -0.0252 -0.0245 0.0659 0.0661 1.2142 1.2150 1.8882 1.8908 2.7599 2.7650 2.9328 2.9348 3.0499 3.0502 5.5628 5.5670 6.3050 6.3068 7.6331 7.6385 8.4511 8.4539 k = 0.0714 0.0607 0.0000 ( 4265 PWs) bands (ev): -12.3999 -12.3999 -9.4858 -9.4857 -8.9076 -8.9075 -8.6132 -8.6132 -6.2603 -6.2602 -2.8119 -2.8115 -2.1737 -2.1733 -1.3952 -1.3945 -1.2537 -1.2532 -0.0347 -0.0340 0.0563 0.0564 1.2229 1.2236 1.8965 1.8988 2.7749 2.7792 2.9670 2.9687 3.0419 3.0421 5.5743 5.5780 6.2806 6.2822 7.6521 7.6568 8.4759 8.4784 k = 0.0571 0.0485 0.0000 ( 4267 PWs) bands (ev): -12.4025 -12.4025 -9.4854 -9.4853 -8.9058 -8.9057 -8.6049 -8.6049 -6.2591 -6.2590 -2.8228 -2.8225 -2.1821 -2.1817 -1.3986 -1.3981 -1.2621 -1.2617 -0.0424 -0.0419 0.0483 0.0484 1.2303 1.2308 1.9035 1.9053 2.7874 2.7909 2.9955 2.9971 3.0352 3.0355 5.5835 5.5866 6.2603 6.2617 7.6682 7.6721 8.4965 8.4987 k = 0.0429 0.0364 0.0000 ( 4267 PWs) bands (ev): -12.4046 -12.4046 -9.4851 -9.4850 -8.9044 -8.9043 -8.5983 -8.5983 -6.2581 -6.2581 -2.8314 -2.8311 -2.1886 -2.1883 -1.4013 -1.4009 -1.2686 -1.2683 -0.0484 -0.0480 0.0421 0.0422 1.2361 1.2365 1.9090 1.9103 2.7973 2.8000 3.0178 3.0194 3.0299 3.0305 5.5907 5.5931 6.2442 6.2454 7.6811 7.6841 8.5127 8.5145 k = 0.0286 0.0243 0.0000 ( 4269 PWs) bands (ev): -12.4061 -12.4061 -9.4849 -9.4848 -8.9034 -8.9033 -8.5936 -8.5936 -6.2575 -6.2574 -2.8375 -2.8374 -2.1932 -2.1930 -1.4032 -1.4030 -1.2733 -1.2731 -0.0527 -0.0524 0.0376 0.0376 1.2403 1.2406 1.9130 1.9139 2.8046 2.8064 3.0254 3.0260 3.0356 3.0356 5.5959 5.5976 6.2327 6.2335 7.6906 7.6926 8.5245 8.5257 k = 0.0143 0.0121 0.0000 ( 4269 PWs) bands (ev): -12.4069 -12.4069 -9.4847 -9.4847 -8.9028 -8.9027 -8.5907 -8.5907 -6.2571 -6.2570 -2.8412 -2.8411 -2.1960 -2.1959 -1.4044 -1.4042 -1.2761 -1.2760 -0.0552 -0.0551 0.0349 0.0349 1.2429 1.2431 1.9155 1.9160 2.8092 2.8101 3.0235 3.0237 3.0452 3.0454 5.5992 5.6000 6.2258 6.2262 7.6966 7.6976 8.5316 8.5323 k = 0.0000 0.0000 0.0000 ( 4269 PWs) bands (ev): -12.4072 -12.4072 -9.4847 -9.4847 -8.9025 -8.9025 -8.5898 -8.5898 -6.2569 -6.2569 -2.8424 -2.8424 -2.1969 -2.1969 -1.4047 -1.4047 -1.2770 -1.2770 -0.0560 -0.0560 0.0340 0.0340 1.2439 1.2439 1.9165 1.9165 2.8111 2.8111 3.0228 3.0228 3.0485 3.0485 5.6006 5.6006 6.2236 6.2236 7.6990 7.6990 8.5343 8.5343 k = 0.0000 0.0000 0.0000 ( 4269 PWs) bands (ev): -12.4072 -12.4072 -9.4847 -9.4847 -8.9025 -8.9025 -8.5898 -8.5898 -6.2569 -6.2569 -2.8424 -2.8424 -2.1969 -2.1969 -1.4047 -1.4047 -1.2770 -1.2770 -0.0560 -0.0560 0.0340 0.0340 1.2439 1.2439 1.9165 1.9165 2.8111 2.8111 3.0228 3.0228 3.0485 3.0485 5.6006 5.6006 6.2236 6.2236 7.6990 7.6990 8.5343 8.5343 k = 0.0089-0.0104 0.0128 ( 4275 PWs) bands (ev): -12.4070 -12.4070 -9.4847 -9.4847 -8.9030 -8.9030 -8.5901 -8.5900 -6.2568 -6.2568 -2.8415 -2.8413 -2.1973 -2.1971 -1.4051 -1.4048 -1.2767 -1.2764 -0.0558 -0.0557 0.0340 0.0341 1.2456 1.2459 1.9160 1.9162 2.8076 2.8077 3.0170 3.0187 3.0525 3.0547 5.6019 5.6022 6.2251 6.2255 7.6976 7.6978 8.5271 8.5294 k = 0.0177-0.0209 0.0257 ( 4277 PWs) bands (ev): -12.4063 -12.4063 -9.4848 -9.4847 -8.9044 -8.9044 -8.5910 -8.5910 -6.2565 -6.2565 -2.8386 -2.8383 -2.1983 -2.1980 -1.4059 -1.4054 -1.2753 -1.2749 -0.0551 -0.0549 0.0341 0.0342 1.2512 1.2517 1.9147 1.9152 2.7972 2.7974 3.0067 3.0087 3.0626 3.0655 5.6062 5.6068 6.2301 6.2308 7.6938 7.6943 8.5093 8.5135 k = 0.0266-0.0313 0.0385 ( 4277 PWs) bands (ev): -12.4052 -12.4052 -9.4849 -9.4848 -8.9068 -8.9068 -8.5926 -8.5925 -6.2560 -6.2560 -2.8337 -2.8333 -2.2000 -2.1995 -1.4071 -1.4064 -1.2731 -1.2724 -0.0539 -0.0536 0.0343 0.0345 1.2605 1.2611 1.9127 1.9133 2.7802 2.7804 2.9950 2.9967 3.0748 3.0779 5.6134 5.6142 6.2384 6.2395 7.6876 7.6883 8.4835 8.4890 k = 0.0355-0.0418 0.0514 ( 4277 PWs) bands (ev): -12.4037 -12.4037 -9.4850 -9.4849 -8.9100 -8.9100 -8.5948 -8.5946 -6.2553 -6.2552 -2.8268 -2.8263 -2.2021 -2.2016 -1.4088 -1.4079 -1.2699 -1.2690 -0.0522 -0.0518 0.0346 0.0348 1.2734 1.2743 1.9098 1.9107 2.7567 2.7568 2.9824 2.9837 3.0883 3.0914 5.6232 5.6243 6.2502 6.2516 7.6789 7.6799 8.4524 8.4588 k = 0.0444-0.0522 0.0642 ( 4281 PWs) bands (ev): -12.4017 -12.4017 -9.4852 -9.4851 -8.9141 -8.9141 -8.5975 -8.5974 -6.2544 -6.2543 -2.8180 -2.8173 -2.2048 -2.2041 -1.4109 -1.4097 -1.2659 -1.2647 -0.0499 -0.0495 0.0351 0.0354 1.2898 1.2909 1.9062 1.9073 2.7269 2.7271 2.9689 2.9696 3.1028 3.1058 5.6354 5.6367 6.2654 6.2671 7.6680 7.6692 8.4180 8.4250 k = 0.0532-0.0627 0.0771 ( 4281 PWs) bands (ev): -12.3993 -12.3993 -9.4855 -9.4853 -8.9190 -8.9190 -8.6009 -8.6007 -6.2533 -6.2533 -2.8074 -2.8065 -2.2079 -2.2071 -1.4133 -1.4119 -1.2609 -1.2596 -0.0471 -0.0466 0.0359 0.0362 1.3096 1.3109 1.9018 1.9032 2.6914 2.6916 2.9544 2.9545 3.1183 3.1212 5.6497 5.6512 6.2840 6.2860 7.6548 7.6562 8.3816 8.3889 k = 0.0621-0.0731 0.0899 ( 4279 PWs) bands (ev): -12.3966 -12.3966 -9.4857 -9.4855 -8.9247 -8.9247 -8.6049 -8.6046 -6.2522 -6.2521 -2.7949 -2.7939 -2.2113 -2.2104 -1.4160 -1.4144 -1.2552 -1.2536 -0.0438 -0.0432 0.0370 0.0374 1.3325 1.3340 1.8966 1.8983 2.6505 2.6507 2.9382 2.9388 3.1349 3.1376 5.6656 5.6673 6.3060 6.3083 7.6394 7.6411 8.3442 8.3517 k = 0.0710-0.0836 0.1028 ( 4289 PWs) bands (ev): -12.3934 -12.3934 -9.4860 -9.4858 -8.9311 -8.9310 -8.6095 -8.6092 -6.2509 -6.2508 -2.7806 -2.7795 -2.2149 -2.2139 -1.4190 -1.4172 -1.2486 -1.2469 -0.0399 -0.0393 0.0384 0.0389 1.3584 1.3601 1.8906 1.8927 2.6048 2.6049 2.9207 2.9220 3.1525 3.1550 5.6828 5.6847 6.3312 6.3339 7.6219 7.6239 8.3062 8.3138 k = 0.0798-0.0940 0.1156 ( 4289 PWs) bands (ev): -12.3899 -12.3899 -9.4864 -9.4861 -8.9381 -8.9381 -8.6146 -8.6143 -6.2495 -6.2494 -2.7646 -2.7633 -2.2187 -2.2175 -1.4221 -1.4202 -1.2414 -1.2395 -0.0355 -0.0348 0.0404 0.0408 1.3870 1.3888 1.8839 1.8863 2.5546 2.5548 2.9017 2.9038 3.1713 3.1734 5.7008 5.7028 6.3598 6.3627 7.6025 7.6046 8.2682 8.2758 k = 0.0887-0.1045 0.1285 ( 4287 PWs) bands (ev): -12.3860 -12.3860 -9.4867 -9.4865 -8.9457 -8.9456 -8.6203 -8.6199 -6.2480 -6.2479 -2.7469 -2.7455 -2.2224 -2.2211 -1.4254 -1.4233 -1.2334 -1.2313 -0.0305 -0.0297 0.0428 0.0433 1.4180 1.4199 1.8764 1.8793 2.5007 2.5008 2.8812 2.8841 3.1910 3.1929 5.7191 5.7213 6.3915 6.3947 7.5811 7.5835 8.2303 8.2379 k = 0.0976-0.1149 0.1413 ( 4289 PWs) bands (ev): -12.3819 -12.3819 -9.4872 -9.4869 -8.9537 -8.9537 -8.6266 -8.6262 -6.2466 -6.2465 -2.7277 -2.7262 -2.2260 -2.2246 -1.4287 -1.4264 -1.2247 -1.2225 -0.0248 -0.0240 0.0458 0.0463 1.4510 1.4531 1.8682 1.8715 2.4436 2.4437 2.8590 2.8628 3.2118 3.2134 5.7373 5.7397 6.4263 6.4297 7.5579 7.5606 8.1928 8.2003 k = 0.1064-0.1254 0.1542 ( 4289 PWs) bands (ev): -12.3774 -12.3774 -9.4876 -9.4873 -8.9621 -8.9621 -8.6334 -8.6330 -6.2451 -6.2450 -2.7070 -2.7054 -2.2293 -2.2279 -1.4320 -1.4296 -1.2155 -1.2131 -0.0186 -0.0178 0.0494 0.0500 1.4856 1.4879 1.8593 1.8631 2.3840 2.3841 2.8352 2.8398 3.2334 3.2347 5.7550 5.7574 6.4640 6.4677 7.5331 7.5360 8.1559 8.1632 k = 0.1153-0.1358 0.1670 ( 4285 PWs) bands (ev): -12.3727 -12.3727 -9.4881 -9.4878 -8.9709 -8.9708 -8.6407 -8.6403 -6.2437 -6.2436 -2.6849 -2.6832 -2.2323 -2.2308 -1.4352 -1.4327 -1.2057 -1.2032 -0.0117 -0.0109 0.0537 0.0543 1.5214 1.5237 1.8497 1.8540 2.3228 2.3228 2.8096 2.8150 3.2558 3.2569 5.7716 5.7740 6.5045 6.5084 7.5066 7.5098 8.1195 8.1267 k = 0.1242-0.1462 0.1799 ( 4293 PWs) bands (ev): -12.3677 -12.3677 -9.4886 -9.4883 -8.9798 -8.9798 -8.6486 -8.6481 -6.2424 -6.2422 -2.6616 -2.6597 -2.2348 -2.2332 -1.4383 -1.4356 -1.1953 -1.1927 -0.0042 -0.0033 0.0588 0.0593 1.5575 1.5599 1.8394 1.8444 2.2607 2.2608 2.7821 2.7884 3.2789 3.2797 5.7866 5.7892 6.5475 6.5516 7.4787 7.4820 8.0838 8.0908 k = 0.1331-0.1567 0.1927 ( 4289 PWs) bands (ev): -12.3626 -12.3626 -9.4892 -9.4888 -8.9889 -8.9888 -8.6569 -8.6564 -6.2411 -6.2410 -2.6371 -2.6351 -2.2367 -2.2350 -1.4411 -1.4383 -1.1845 -1.1818 0.0040 0.0049 0.0645 0.0651 1.5928 1.5954 1.8285 1.8342 2.1991 2.1994 2.7529 2.7600 3.3025 3.3031 5.7998 5.8023 6.5928 6.5971 7.4494 7.4529 8.0489 8.0557 k = 0.1419-0.1671 0.2056 ( 4285 PWs) bands (ev): -12.3573 -12.3573 -9.4898 -9.4894 -8.9980 -8.9979 -8.6658 -8.6652 -6.2400 -6.2398 -2.6115 -2.6094 -2.2379 -2.2361 -1.4436 -1.4407 -1.1732 -1.1704 0.0129 0.0138 0.0710 0.0716 1.6259 1.6285 1.8170 1.8237 2.1397 2.1404 2.7218 2.7297 3.3264 3.3268 5.8105 5.8131 6.6402 6.6446 7.4188 7.4226 8.0147 8.0213 k = 0.1508-0.1776 0.2184 ( 4285 PWs) bands (ev): -12.3518 -12.3518 -9.4904 -9.4900 -9.0070 -9.0070 -8.6751 -8.6745 -6.2390 -6.2389 -2.5851 -2.5829 -2.2383 -2.2365 -1.4457 -1.4428 -1.1615 -1.1587 0.0225 0.0234 0.0783 0.0789 1.6537 1.6566 1.8050 1.8128 2.0856 2.0866 2.6889 2.6976 3.3504 3.3507 5.8186 5.8211 6.6892 6.6939 7.3871 7.3910 7.9813 7.9877 k = 0.1597-0.1880 0.2313 ( 4279 PWs) bands (ev): -12.3463 -12.3463 -9.4911 -9.4906 -9.0159 -9.0158 -8.6848 -8.6842 -6.2383 -6.2381 -2.5579 -2.5556 -2.2378 -2.2359 -1.4474 -1.4444 -1.1494 -1.1465 0.0328 0.0337 0.0864 0.0870 1.6717 1.6748 1.7927 1.8020 2.0411 2.0428 2.6543 2.6637 3.3744 3.3745 5.8236 5.8260 6.7397 6.7445 7.3543 7.3584 7.9488 7.9550 k = 0.1685-0.1985 0.2441 ( 4277 PWs) bands (ev): -12.3407 -12.3407 -9.4917 -9.4913 -9.0246 -9.0245 -8.6949 -8.6943 -6.2377 -6.2376 -2.5301 -2.5276 -2.2363 -2.2344 -1.4485 -1.4455 -1.1370 -1.1341 0.0439 0.0447 0.0952 0.0958 1.6737 1.6767 1.7807 1.7914 2.0125 2.0150 2.6179 2.6282 3.3981 3.3981 5.8253 5.8276 6.7912 6.7961 7.3207 7.3248 7.9171 7.9231 k = 0.1774-0.2089 0.2570 ( 4273 PWs) bands (ev): -12.3350 -12.3350 -9.4924 -9.4919 -9.0329 -9.0328 -8.7054 -8.7048 -6.2374 -6.2372 -2.5018 -2.4993 -2.2337 -2.2318 -1.4491 -1.4460 -1.1242 -1.1213 0.0557 0.0564 0.1048 0.1053 1.6555 1.6580 1.7691 1.7806 2.0044 2.0076 2.5800 2.5910 3.4212 3.4213 5.8235 5.8257 6.8433 6.8483 7.2864 7.2905 7.8864 7.8922 k = 0.1863-0.2194 0.2698 ( 4281 PWs) bands (ev): -12.3294 -12.3294 -9.4932 -9.4926 -9.0408 -9.0408 -8.7163 -8.7157 -6.2373 -6.2372 -2.4732 -2.4706 -2.2301 -2.2281 -1.4491 -1.4460 -1.1112 -1.1083 0.0682 0.0689 0.1151 0.1156 1.6195 1.6212 1.7573 1.7690 2.0153 2.0189 2.5405 2.5522 3.4436 3.4438 5.8180 5.8200 6.8956 6.9007 7.2515 7.2556 7.8566 7.8621 k = 0.1951-0.2298 0.2826 ( 4277 PWs) bands (ev): -12.3238 -12.3238 -9.4939 -9.4933 -9.0483 -9.0482 -8.7275 -8.7269 -6.2375 -6.2374 -2.4445 -2.4418 -2.2252 -2.2233 -1.4484 -1.4453 -1.0980 -1.0951 0.0815 0.0821 0.1261 0.1265 1.5717 1.5727 1.7449 1.7568 2.0392 2.0428 2.4996 2.5121 3.4650 3.4653 5.8087 5.8106 6.9476 6.9527 7.2162 7.2203 7.8278 7.8331 k = 0.2040-0.2403 0.2955 ( 4273 PWs) bands (ev): -12.3183 -12.3183 -9.4946 -9.4941 -9.0552 -9.0552 -8.7391 -8.7383 -6.2380 -6.2378 -2.4158 -2.4131 -2.2192 -2.2172 -1.4470 -1.4440 -1.0845 -1.0816 0.0955 0.0960 0.1377 0.1380 1.5175 1.5181 1.7321 1.7444 2.0703 2.0740 2.4573 2.4706 3.4854 3.4857 5.7957 5.7974 6.9989 7.0040 7.1809 7.1848 7.8000 7.8052 k = 0.2129-0.2507 0.3083 ( 4269 PWs) bands (ev): -12.3129 -12.3129 -9.4954 -9.4948 -9.0615 -9.0615 -8.7509 -8.7501 -6.2388 -6.2386 -2.3874 -2.3847 -2.2118 -2.2098 -1.4449 -1.4419 -1.0709 -1.0680 0.1102 0.1105 0.1499 0.1502 1.4604 1.4608 1.7189 1.7319 2.1050 2.1087 2.4138 2.4279 3.5044 3.5048 5.7790 5.7805 7.0490 7.0540 7.1457 7.1494 7.7734 7.7785 k = 0.2218-0.2612 0.3212 ( 4271 PWs) bands (ev): -12.3076 -12.3076 -9.4961 -9.4956 -9.0672 -9.0672 -8.7629 -8.7621 -6.2398 -6.2397 -2.3595 -2.3568 -2.2032 -2.2011 -1.4420 -1.4390 -1.0571 -1.0543 0.1256 0.1257 0.1627 0.1628 1.4028 1.4030 1.7057 1.7194 2.1410 2.1448 2.3694 2.3842 3.5219 3.5224 5.7587 5.7600 7.0964 7.1018 7.1118 7.1149 7.7480 7.7530 k = 0.2306-0.2716 0.3340 ( 4269 PWs) bands (ev): -12.3024 -12.3024 -9.4969 -9.4963 -9.0722 -9.0722 -8.7751 -8.7744 -6.2412 -6.2411 -2.3322 -2.3295 -2.1933 -2.1912 -1.4384 -1.4354 -1.0432 -1.0404 0.1415 0.1416 0.1760 0.1761 1.3460 1.3461 1.6924 1.7070 2.1769 2.1809 2.3242 2.3396 3.5378 3.5384 5.7350 5.7360 7.0760 7.0795 7.1442 7.1487 7.7239 7.7290 k = 0.2395-0.2820 0.3469 ( 4277 PWs) bands (ev): -12.2975 -12.2974 -9.4976 -9.4970 -9.0764 -9.0764 -8.7875 -8.7868 -6.2429 -6.2428 -2.3058 -2.3031 -2.1820 -2.1799 -1.4339 -1.4311 -1.0293 -1.0266 0.1577 0.1582 0.1896 0.1899 1.2909 1.2910 1.6790 1.6947 2.2105 2.2159 2.2794 2.2944 3.5519 3.5525 5.7080 5.7088 7.0427 7.0459 7.1877 7.1919 7.7014 7.7065 k = 0.2484-0.2925 0.3597 ( 4281 PWs) bands (ev): -12.2927 -12.2927 -9.4984 -9.4978 -9.0799 -9.0799 -8.8001 -8.7993 -6.2449 -6.2447 -2.2805 -2.2778 -2.1694 -2.1673 -1.4286 -1.4259 -1.0153 -1.0127 0.1743 0.1752 0.2036 0.2043 1.2384 1.2385 1.6657 1.6826 2.2207 2.2411 2.2559 2.2568 3.5641 3.5648 5.6780 5.6786 7.0105 7.0133 7.2283 7.2320 7.6805 7.6859 k = 0.2572-0.3029 0.3726 ( 4277 PWs) bands (ev): -12.2881 -12.2881 -9.4991 -9.4985 -9.0826 -9.0826 -8.8127 -8.8119 -6.2471 -6.2470 -2.2564 -2.2538 -2.1556 -2.1535 -1.4226 -1.4200 -1.0014 -0.9988 0.1911 0.1924 0.2183 0.2193 1.1890 1.1891 1.6524 1.6706 2.1786 2.2001 2.2818 2.2829 3.5743 3.5750 5.6453 5.6457 6.9796 6.9821 7.2652 7.2683 7.6615 7.6674 k = 0.2661-0.3134 0.3854 ( 4281 PWs) bands (ev): -12.2838 -12.2838 -9.4998 -9.4992 -9.0846 -9.0845 -8.8254 -8.8246 -6.2497 -6.2495 -2.2339 -2.2313 -2.1404 -2.1383 -1.4157 -1.4133 -0.9875 -0.9850 0.2078 0.2095 0.2336 0.2351 1.1432 1.1433 1.6391 1.6588 2.1312 2.1535 2.3102 2.3117 3.5825 3.5833 5.6101 5.6104 6.9504 6.9525 7.2981 7.3002 7.6448 7.6513 k = 0.2750-0.3238 0.3983 ( 4279 PWs) bands (ev): -12.2798 -12.2798 -9.5005 -9.4998 -9.0857 -9.0857 -8.8381 -8.8373 -6.2525 -6.2524 -2.2130 -2.2105 -2.1241 -2.1220 -1.4081 -1.4059 -0.9736 -0.9712 0.2241 0.2263 0.2498 0.2518 1.1014 1.1016 1.6257 1.6472 2.0829 2.1066 2.3363 2.3379 3.5887 3.5895 5.5729 5.5730 6.9229 6.9248 7.3264 7.3273 7.6308 7.6381 k = 0.2838-0.3343 0.4111 ( 4273 PWs) bands (ev): -12.2760 -12.2759 -9.5011 -9.5005 -9.0860 -9.0860 -8.8508 -8.8500 -6.2555 -6.2554 -2.1940 -2.1916 -2.1065 -2.1044 -1.3998 -1.3978 -0.9600 -0.9577 0.2397 0.2422 0.2673 0.2695 1.0639 1.0642 1.6123 1.6357 2.0343 2.0598 2.3594 2.3610 3.5927 3.5936 5.5339 5.5339 6.8976 6.8991 7.3491 7.3496 7.6198 7.6283 k = 0.2927-0.3447 0.4240 ( 4269 PWs) bands (ev): -12.2724 -12.2724 -9.5017 -9.5011 -9.0856 -9.0856 -8.8635 -8.8627 -6.2588 -6.2587 -2.1770 -2.1748 -2.0878 -2.0858 -1.3908 -1.3890 -0.9465 -0.9443 0.2547 0.2573 0.2859 0.2882 1.0310 1.0313 1.5987 1.6243 1.9858 2.0132 2.3792 2.3807 3.5948 3.5957 5.4933 5.4935 6.8744 6.8756 7.3653 7.3673 7.6123 7.6220 k = 0.3016-0.3552 0.4368 ( 4265 PWs) bands (ev): -12.2692 -12.2692 -9.5023 -9.5016 -9.0844 -9.0844 -8.8760 -8.8752 -6.2623 -6.2622 -2.1622 -2.1601 -2.0681 -2.0661 -1.3812 -1.3795 -0.9332 -0.9311 0.2691 0.2716 0.3056 0.3078 1.0029 1.0032 1.5848 1.6128 1.9376 1.9673 2.3954 2.3967 3.5949 3.5959 5.4517 5.4519 6.8535 6.8544 7.3758 7.3794 7.6083 7.6193 k = 0.3105-0.3656 0.4497 ( 4269 PWs) bands (ev): -12.2662 -12.2662 -9.5028 -9.5021 -9.0826 -9.0826 -8.8885 -8.8877 -6.2660 -6.2659 -2.1497 -2.1477 -2.0475 -2.0454 -1.3710 -1.3695 -0.9202 -0.9182 0.2829 0.2852 0.3260 0.3281 0.9795 0.9800 1.5705 1.6013 1.8900 1.9223 2.4078 2.4090 3.5932 3.5942 5.4093 5.4096 6.8350 6.8356 7.3813 7.3863 7.6078 7.6199 k = 0.3193-0.3761 0.4625 ( 4265 PWs) bands (ev): -12.2635 -12.2634 -9.5032 -9.5026 -9.0801 -9.0801 -8.9007 -8.8999 -6.2698 -6.2698 -2.1394 -2.1377 -2.0259 -2.0239 -1.3602 -1.3590 -0.9075 -0.9056 0.2964 0.2984 0.3470 0.3490 0.9609 0.9615 1.5555 1.5895 1.8434 1.8787 2.4165 2.4175 3.5897 3.5907 5.3664 5.3668 6.8189 6.8193 7.3825 7.3886 7.6101 7.6229 k = 0.3282-0.3865 0.4754 ( 4265 PWs) bands (ev): -12.2610 -12.2610 -9.5036 -9.5030 -9.0770 -9.0769 -8.9127 -8.9119 -6.2738 -6.2737 -2.1315 -2.1299 -2.0037 -2.0016 -1.3491 -1.3480 -0.8951 -0.8934 0.3095 0.3113 0.3684 0.3702 0.9471 0.9478 1.5397 1.5771 1.7982 1.8368 2.4212 2.4222 3.5846 3.5856 5.3235 5.3239 6.8053 6.8054 7.3804 7.3874 7.6143 7.6276 k = 0.3371-0.3970 0.4882 ( 4263 PWs) bands (ev): -12.2588 -12.2588 -9.5040 -9.5034 -9.0733 -9.0733 -8.9244 -8.9237 -6.2779 -6.2778 -2.1259 -2.1245 -1.9808 -1.9788 -1.3376 -1.3367 -0.8832 -0.8815 0.3226 0.3241 0.3899 0.3915 0.9378 0.9386 1.5225 1.5635 1.7552 1.7972 2.4222 2.4230 3.5780 3.5791 5.2808 5.2812 6.7940 6.7941 7.3762 7.3836 7.6195 7.6331 k = 0.3459-0.4074 0.5011 ( 4259 PWs) bands (ev): -12.2569 -12.2568 -9.5043 -9.5037 -9.0691 -9.0691 -8.9359 -8.9351 -6.2820 -6.2820 -2.1225 -2.1212 -1.9574 -1.9554 -1.3258 -1.3251 -0.8717 -0.8701 0.3357 0.3369 0.4115 0.4129 0.9327 0.9337 1.5039 1.5482 1.7152 1.7603 2.4194 2.4200 3.5702 3.5713 5.2386 5.2390 6.7850 6.7853 7.3705 7.3783 7.6251 7.6387 k = 0.3459-0.4074 0.5011 ( 4259 PWs) bands (ev): -12.2569 -12.2568 -9.5043 -9.5037 -9.0691 -9.0691 -8.9359 -8.9351 -6.2820 -6.2820 -2.1225 -2.1212 -1.9574 -1.9554 -1.3258 -1.3251 -0.8717 -0.8701 0.3357 0.3369 0.4115 0.4129 0.9327 0.9337 1.5039 1.5482 1.7152 1.7603 2.4194 2.4200 3.5702 3.5713 5.2386 5.2390 6.7850 6.7853 7.3705 7.3783 7.6251 7.6387 k = 0.3533-0.3919 0.4944 ( 4265 PWs) bands (ev): -12.2580 -12.2579 -9.5041 -9.5034 -9.0718 -9.0717 -8.9292 -8.9284 -6.2798 -6.2798 -2.1275 -2.1262 -1.9667 -1.9648 -1.3323 -1.3316 -0.8775 -0.8759 0.3200 0.3215 0.4087 0.4105 0.9355 0.9366 1.5135 1.5562 1.7346 1.7782 2.4228 2.4235 3.5740 3.5751 5.2611 5.2616 6.7905 6.7907 7.3729 7.3806 7.6225 7.6361 k = 0.3606-0.3764 0.4878 ( 4265 PWs) bands (ev): -12.2594 -12.2593 -9.5037 -9.5031 -9.0752 -9.0751 -8.9209 -8.9202 -6.2775 -6.2775 -2.1403 -2.1391 -1.9701 -1.9684 -1.3398 -1.3389 -0.8834 -0.8818 0.2921 0.2937 0.4176 0.4196 0.9408 0.9422 1.5222 1.5634 1.7531 1.7952 2.4282 2.4290 3.5768 3.5778 5.2854 5.2859 6.7988 6.7989 7.3739 7.3813 7.6205 7.6340 k = 0.3679-0.3609 0.4812 ( 4269 PWs) bands (ev): -12.2610 -12.2610 -9.5032 -9.5025 -9.0791 -9.0790 -8.9113 -8.9105 -6.2752 -6.2751 -2.1599 -2.1589 -1.9680 -1.9666 -1.3480 -1.3471 -0.8891 -0.8874 0.2593 0.2609 0.4309 0.4330 0.9485 0.9504 1.5300 1.5698 1.7704 1.8110 2.4354 2.4364 3.5785 3.5796 5.3113 5.3119 6.8098 6.8100 7.3734 7.3805 7.6192 7.6326 k = 0.3753-0.3454 0.4746 ( 4269 PWs) bands (ev): -12.2629 -12.2629 -9.5025 -9.5019 -9.0835 -9.0833 -8.9005 -8.8998 -6.2728 -6.2727 -2.1845 -2.1837 -1.9622 -1.9611 -1.3570 -1.3560 -0.8945 -0.8928 0.2247 0.2262 0.4456 0.4478 0.9586 0.9611 1.5369 1.5755 1.7862 1.8253 2.4442 2.4453 3.5794 3.5805 5.3385 5.3391 6.8234 6.8237 7.3715 7.3782 7.6187 7.6318 k = 0.3826-0.3300 0.4680 ( 4273 PWs) bands (ev): -12.2650 -12.2650 -9.5017 -9.5011 -9.0882 -9.0880 -8.8890 -8.8882 -6.2703 -6.2703 -2.2122 -2.2117 -1.9542 -1.9533 -1.3667 -1.3656 -0.8995 -0.8979 0.1896 0.1911 0.4605 0.4628 0.9709 0.9739 1.5430 1.5805 1.8004 1.8380 2.4542 2.4555 3.5794 3.5805 5.3666 5.3673 6.8394 6.8399 7.3684 7.3747 7.6191 7.6319 k = 0.3900-0.3145 0.4614 ( 4278 PWs) bands (ev): -12.2672 -12.2672 -9.5007 -9.5001 -9.0930 -9.0928 -8.8768 -8.8761 -6.2679 -6.2678 -2.2418 -2.2413 -1.9449 -1.9442 -1.3769 -1.3758 -0.9041 -0.9025 0.1547 0.1561 0.4752 0.4774 0.9853 0.9888 1.5482 1.5847 1.8130 1.8493 2.4652 2.4665 3.5787 3.5797 5.3954 5.3962 6.8576 6.8584 7.3641 7.3699 7.6204 7.6328 k = 0.3973-0.2990 0.4547 ( 4281 PWs) bands (ev): -12.2695 -12.2694 -9.4997 -9.4991 -9.0979 -9.0976 -8.8643 -8.8636 -6.2655 -6.2654 -2.2721 -2.2717 -1.9352 -1.9346 -1.3875 -1.3864 -0.9082 -0.9066 0.1205 0.1218 0.4893 0.4915 1.0013 1.0054 1.5526 1.5882 1.8242 1.8592 2.4766 2.4780 3.5773 3.5783 5.4245 5.4254 6.8779 6.8789 7.3587 7.3640 7.6225 7.6346 k = 0.4046-0.2835 0.4481 ( 4289 PWs) bands (ev): -12.2718 -12.2718 -9.4986 -9.4980 -9.1027 -9.1025 -8.8517 -8.8510 -6.2631 -6.2630 -2.3025 -2.3022 -1.9253 -1.9248 -1.3983 -1.3972 -0.9118 -0.9102 0.0873 0.0885 0.5026 0.5047 1.0188 1.0234 1.5562 1.5909 1.8342 1.8679 2.4880 2.4895 3.5754 3.5763 5.4537 5.4546 6.9001 6.9013 7.3524 7.3573 7.6255 7.6371 k = 0.4120-0.2680 0.4415 ( 4294 PWs) bands (ev): -12.2742 -12.2742 -9.4974 -9.4969 -9.1075 -9.1072 -8.8391 -8.8385 -6.2608 -6.2607 -2.3323 -2.3321 -1.9155 -1.9152 -1.4092 -1.4082 -0.9149 -0.9134 0.0554 0.0566 0.5150 0.5170 1.0373 1.0424 1.5591 1.5928 1.8433 1.8755 2.4992 2.5007 3.5729 3.5738 5.4825 5.4834 6.9238 6.9253 7.3454 7.3498 7.6292 7.6404 k = 0.4193-0.2525 0.4349 ( 4294 PWs) bands (ev): -12.2765 -12.2765 -9.4961 -9.4957 -9.1121 -9.1118 -8.8268 -8.8262 -6.2586 -6.2585 -2.3612 -2.3610 -1.9061 -1.9058 -1.4201 -1.4190 -0.9175 -0.9161 0.0252 0.0262 0.5265 0.5283 1.0565 1.0621 1.5614 1.5940 1.8516 1.8823 2.5098 2.5114 3.5702 3.5710 5.5106 5.5115 6.9487 6.9504 7.3379 7.3418 7.6334 7.6441 k = 0.4266-0.2370 0.4283 ( 4292 PWs) bands (ev): -12.2788 -12.2788 -9.4949 -9.4945 -9.1164 -9.1161 -8.8149 -8.8144 -6.2565 -6.2564 -2.3887 -2.3886 -1.8972 -1.8970 -1.4306 -1.4297 -0.9197 -0.9184 -0.0032 -0.0023 0.5369 0.5385 1.0760 1.0820 1.5631 1.5944 1.8593 1.8882 2.5196 2.5211 3.5671 3.5679 5.5376 5.5386 6.9744 6.9764 7.3302 7.3336 7.6379 7.6482 k = 0.4340-0.2215 0.4217 ( 4290 PWs) bands (ev): -12.2809 -12.2809 -9.4937 -9.4933 -9.1205 -9.1202 -8.8036 -8.8031 -6.2545 -6.2545 -2.4146 -2.4144 -1.8889 -1.8887 -1.4408 -1.4398 -0.9215 -0.9203 -0.0296 -0.0287 0.5462 0.5478 1.0954 1.1016 1.5644 1.5941 1.8666 1.8936 2.5283 2.5299 3.5639 3.5646 5.5633 5.5642 7.0005 7.0027 7.3223 7.3253 7.6427 7.6524 k = 0.4413-0.2060 0.4150 ( 4286 PWs) bands (ev): -12.2830 -12.2830 -9.4925 -9.4921 -9.1242 -9.1240 -8.7931 -8.7926 -6.2527 -6.2527 -2.4384 -2.4383 -1.8813 -1.8811 -1.4503 -1.4495 -0.9230 -0.9219 -0.0537 -0.0529 0.5546 0.5559 1.1142 1.1206 1.5653 1.5931 1.8735 1.8983 2.5359 2.5375 3.5607 3.5613 5.5873 5.5881 7.0266 7.0289 7.3146 7.3172 7.6474 7.6565 k = 0.4486-0.1906 0.4084 ( 4287 PWs) bands (ev): -12.2848 -12.2848 -9.4914 -9.4911 -9.1276 -9.1274 -8.7834 -8.7830 -6.2511 -6.2510 -2.4600 -2.4599 -1.8744 -1.8742 -1.4591 -1.4583 -0.9241 -0.9231 -0.0753 -0.0746 0.5619 0.5631 1.1321 1.1384 1.5660 1.5916 1.8801 1.9025 2.5423 2.5439 3.5576 3.5581 5.6092 5.6100 7.0519 7.0543 7.3073 7.3096 7.6519 7.6603 k = 0.4560-0.1751 0.4018 ( 4282 PWs) bands (ev): -12.2865 -12.2865 -9.4904 -9.4901 -9.1306 -9.1304 -8.7748 -8.7744 -6.2496 -6.2496 -2.4792 -2.4791 -1.8683 -1.8681 -1.4670 -1.4663 -0.9250 -0.9242 -0.0944 -0.0938 0.5682 0.5692 1.1487 1.1548 1.5665 1.5895 1.8863 1.9061 2.5477 2.5491 3.5546 3.5551 5.6289 5.6296 7.0759 7.0783 7.3006 7.3025 7.6559 7.6636 k = 0.4633-0.1596 0.3952 ( 4280 PWs) bands (ev): -12.2880 -12.2880 -9.4895 -9.4892 -9.1332 -9.1331 -8.7673 -8.7670 -6.2484 -6.2483 -2.4957 -2.4957 -1.8630 -1.8628 -1.4739 -1.4733 -0.9257 -0.9250 -0.1107 -0.1102 0.5736 0.5744 1.1636 1.1692 1.5671 1.5871 1.8922 1.9091 2.5520 2.5532 3.5519 3.5523 5.6460 5.6466 7.0980 7.1003 7.2946 7.2962 7.6595 7.6663 k = 0.4707-0.1441 0.3886 ( 4283 PWs) bands (ev): -12.2892 -12.2892 -9.4887 -9.4885 -9.1354 -9.1352 -8.7610 -8.7607 -6.2473 -6.2473 -2.5095 -2.5094 -1.8586 -1.8585 -1.4797 -1.4792 -0.9262 -0.9256 -0.1243 -0.1239 0.5779 0.5786 1.1764 1.1813 1.5678 1.5844 1.8975 1.9113 2.5553 2.5564 3.5496 3.5499 5.6603 5.6608 7.1174 7.1194 7.2896 7.2908 7.6626 7.6682 k = 0.4780-0.1286 0.3820 ( 4281 PWs) bands (ev): -12.2902 -12.2902 -9.4880 -9.4879 -9.1371 -9.1370 -8.7560 -8.7558 -6.2465 -6.2465 -2.5203 -2.5202 -1.8552 -1.8551 -1.4843 -1.4839 -0.9265 -0.9261 -0.1348 -0.1345 0.5813 0.5818 1.1870 1.1909 1.5688 1.5816 1.9023 1.9128 2.5577 2.5586 3.5477 3.5479 5.6716 5.6721 7.1335 7.1351 7.2855 7.2865 7.6650 7.6694 k = 0.4853-0.1131 0.3753 ( 4283 PWs) bands (ev): -12.2909 -12.2909 -9.4876 -9.4875 -9.1383 -9.1382 -8.7524 -8.7523 -6.2459 -6.2459 -2.5281 -2.5281 -1.8527 -1.8526 -1.4876 -1.4874 -0.9267 -0.9264 -0.1424 -0.1422 0.5837 0.5841 1.1949 1.1977 1.5701 1.5788 1.9063 1.9134 2.5594 2.5600 3.5463 3.5465 5.6799 5.6802 7.1456 7.1467 7.2826 7.2833 7.6670 7.6700 k = 0.4927-0.0976 0.3687 ( 4279 PWs) bands (ev): -12.2913 -12.2913 -9.4873 -9.4872 -9.1390 -9.1390 -8.7502 -8.7501 -6.2455 -6.2455 -2.5328 -2.5328 -1.8512 -1.8511 -1.4896 -1.4895 -0.9268 -0.9267 -0.1470 -0.1469 0.5852 0.5854 1.2001 1.2015 1.5717 1.5762 1.9094 1.9130 2.5605 2.5608 3.5455 3.5455 5.6849 5.6850 7.1532 7.1538 7.2809 7.2812 7.6684 7.6700 k = 0.5000-0.0821 0.3621 ( 4284 PWs) bands (ev): -12.2914 -12.2914 -9.4872 -9.4872 -9.1392 -9.1392 -8.7494 -8.7494 -6.2454 -6.2454 -2.5344 -2.5344 -1.8506 -1.8506 -1.4902 -1.4902 -0.9268 -0.9268 -0.1485 -0.1485 0.5858 0.5858 1.2023 1.2023 1.5738 1.5738 1.9117 1.9117 2.5609 2.5609 3.5452 3.5452 5.6866 5.6866 7.1559 7.1559 7.2804 7.2804 7.6694 7.6694 k = 0.5000-0.0821 0.3621 ( 4284 PWs) bands (ev): -12.2914 -12.2914 -9.4872 -9.4872 -9.1392 -9.1392 -8.7494 -8.7494 -6.2454 -6.2454 -2.5344 -2.5344 -1.8506 -1.8506 -1.4902 -1.4902 -0.9268 -0.9268 -0.1485 -0.1485 0.5858 0.5858 1.2023 1.2023 1.5738 1.5738 1.9117 1.9117 2.5609 2.5609 3.5452 3.5452 5.6866 5.6866 7.1559 7.1559 7.2804 7.2804 7.6694 7.6694 k = 0.4917-0.0723 0.3758 ( 4280 PWs) bands (ev): -12.2903 -12.2903 -9.4915 -9.4915 -9.1389 -9.1389 -8.7496 -8.7495 -6.2401 -6.2401 -2.5334 -2.5334 -1.8513 -1.8513 -1.4955 -1.4946 -0.9333 -0.9322 -0.1418 -0.1418 0.5900 0.5900 1.2056 1.2057 1.5711 1.5712 1.9115 1.9116 2.5608 2.5609 3.5439 3.5439 5.6821 5.6824 7.1543 7.1547 7.2788 7.2789 7.6686 7.6689 k = 0.4833-0.0625 0.3896 ( 4284 PWs) bands (ev): -12.2869 -12.2869 -9.5046 -9.5046 -9.1380 -9.1378 -8.7499 -8.7497 -6.2244 -6.2244 -2.5305 -2.5305 -1.8533 -1.8532 -1.5103 -1.5084 -0.9511 -0.9490 -0.1222 -0.1222 0.6022 0.6024 1.2158 1.2159 1.5630 1.5632 1.9110 1.9111 2.5606 2.5607 3.5399 3.5399 5.6691 5.6696 7.1499 7.1505 7.2741 7.2741 7.6661 7.6667 k = 0.4750-0.0527 0.4033 ( 4282 PWs) bands (ev): -12.2813 -12.2813 -9.5260 -9.5260 -9.1363 -9.1361 -8.7505 -8.7502 -6.1985 -6.1985 -2.5258 -2.5257 -1.8565 -1.8564 -1.5335 -1.5308 -0.9793 -0.9763 -0.0908 -0.0907 0.6214 0.6216 1.2329 1.2330 1.5492 1.5495 1.9104 1.9107 2.5604 2.5604 3.5333 3.5333 5.6481 5.6489 7.1429 7.1437 7.2660 7.2660 7.6615 7.6624 k = 0.4667-0.0429 0.4170 ( 4276 PWs) bands (ev): -12.2735 -12.2735 -9.5553 -9.5553 -9.1340 -9.1337 -8.7512 -8.7508 -6.1630 -6.1630 -2.5192 -2.5191 -1.8608 -1.8607 -1.5639 -1.5605 -1.0165 -1.0128 -0.0490 -0.0488 0.6461 0.6463 1.2573 1.2574 1.5296 1.5299 1.9102 1.9105 2.5600 2.5601 3.5240 3.5240 5.6203 5.6214 7.1336 7.1346 7.2546 7.2547 7.6542 7.6554 k = 0.4583-0.0331 0.4308 ( 4278 PWs) bands (ev): -12.2634 -12.2634 -9.5920 -9.5919 -9.1311 -9.1307 -8.7522 -8.7517 -6.1185 -6.1185 -2.5109 -2.5107 -1.8662 -1.8661 -1.6001 -1.5961 -1.0611 -1.0568 0.0014 0.0017 0.6744 0.6745 1.2891 1.2893 1.5038 1.5042 1.9107 1.9111 2.5597 2.5598 3.5119 3.5120 5.5869 5.5882 7.1222 7.1233 7.2396 7.2399 7.6435 7.6450 k = 0.4500-0.0233 0.4445 ( 4268 PWs) bands (ev): -12.2511 -12.2511 -9.6353 -9.6353 -9.1275 -9.1270 -8.7534 -8.7528 -6.0658 -6.0658 -2.5009 -2.5007 -1.8723 -1.8722 -1.6406 -1.6361 -1.1115 -1.1068 0.0588 0.0591 0.7046 0.7046 1.3283 1.3284 1.4719 1.4723 1.9122 1.9126 2.5596 2.5596 3.4971 3.4972 5.5492 5.5507 7.1092 7.1103 7.2211 7.2216 7.6287 7.6304 k = 0.4417-0.0134 0.4582 ( 4276 PWs) bands (ev): -12.2366 -12.2366 -9.6845 -9.6845 -9.1233 -9.1228 -8.7548 -8.7541 -6.0058 -6.0058 -2.4895 -2.4892 -1.8791 -1.8790 -1.6842 -1.6793 -1.1665 -1.1614 0.1216 0.1220 0.7351 0.7352 1.3722 1.3724 1.4362 1.4363 1.9151 1.9155 2.5596 2.5596 3.4795 3.4796 5.5086 5.5103 7.0949 7.0958 7.1991 7.2000 7.6094 7.6112 k = 0.4333-0.0036 0.4720 ( 4278 PWs) bands (ev): -12.2198 -12.2198 -9.7390 -9.7390 -9.1185 -9.1179 -8.7564 -8.7557 -5.9392 -5.9392 -2.4768 -2.4765 -1.8861 -1.8860 -1.7297 -1.7244 -1.2247 -1.2193 0.1885 0.1888 0.7651 0.7653 1.3768 1.3776 1.4397 1.4401 1.9194 1.9199 2.5600 2.5600 3.4592 3.4594 5.4665 5.4683 7.0795 7.0801 7.1736 7.1752 7.5853 7.5872 k = 0.4250 0.0062 0.4857 ( 4276 PWs) bands (ev): -12.2009 -12.2009 -9.7979 -9.7979 -9.1132 -9.1125 -8.7583 -8.7575 -5.8671 -5.8671 -2.4631 -2.4628 -1.8930 -1.8929 -1.7761 -1.7705 -1.2851 -1.2795 0.2582 0.2584 0.7940 0.7943 1.3279 1.3285 1.4972 1.4973 1.9253 1.9258 2.5608 2.5610 3.4362 3.4364 5.4241 5.4261 7.0630 7.0631 7.1451 7.1476 7.5564 7.5585 k = 0.4167 0.0160 0.4994 ( 4276 PWs) bands (ev): -12.1798 -12.1798 -9.8607 -9.8607 -9.1073 -9.1065 -8.7604 -8.7596 -5.7902 -5.7902 -2.4489 -2.4486 -1.8992 -1.8991 -1.8227 -1.8168 -1.3468 -1.3410 0.3295 0.3297 0.8215 0.8220 1.2690 1.2695 1.5636 1.5637 1.9328 1.9333 2.5624 2.5626 3.4107 3.4110 5.3825 5.3845 7.0443 7.0455 7.1143 7.1181 7.5230 7.5252 k = 0.4083 0.0258 0.5132 ( 4274 PWs) bands (ev): -12.1565 -12.1564 -9.9266 -9.9266 -9.1009 -9.1001 -8.7628 -8.7619 -5.7095 -5.7094 -2.4346 -2.4343 -1.9041 -1.9040 -1.8686 -1.8626 -1.4091 -1.4032 0.4015 0.4015 0.8478 0.8484 1.2032 1.2036 1.6350 1.6355 1.9418 1.9423 2.5648 2.5652 3.3828 3.3831 5.3424 5.3445 7.0225 7.0254 7.0828 7.0886 7.4856 7.4879 k = 0.4000 0.0356 0.5269 ( 4274 PWs) bands (ev): -12.1310 -12.1310 -9.9950 -9.9950 -9.0940 -9.0932 -8.7655 -8.7644 -5.6257 -5.6257 -2.4209 -2.4206 -1.9146 -1.9103 -1.9058 -1.9038 -1.4714 -1.4653 0.4729 0.4731 0.8729 0.8736 1.1312 1.1316 1.7102 1.7110 1.9522 1.9528 2.5683 2.5689 3.3527 3.3530 5.3047 5.3068 6.9956 7.0003 7.0538 7.0616 7.4448 7.4471 k = 0.3917 0.0454 0.5406 ( 4276 PWs) bands (ev): -12.1034 -12.1034 -10.0655 -10.0655 -9.0867 -9.0858 -8.7684 -8.7673 -5.5398 -5.5397 -2.4086 -2.4082 -1.9573 -1.9511 -1.9061 -1.9059 -1.5331 -1.5269 0.5430 0.5435 0.8969 0.8979 1.0537 1.0540 1.7877 1.7890 1.9641 1.9647 2.5731 2.5740 3.3207 3.3211 5.2697 5.2719 6.9619 6.9672 7.0306 7.0392 7.4013 7.4036 k = 0.3833 0.0553 0.5544 ( 4272 PWs) bands (ev): -12.0737 -12.0737 -10.1376 -10.1376 -9.0791 -9.0781 -8.7716 -8.7704 -5.4524 -5.4524 -2.3984 -2.3980 -1.9988 -1.9924 -1.9017 -1.9015 -1.5937 -1.5875 0.6107 0.6116 0.9182 0.9202 0.9727 0.9733 1.8665 1.8684 1.9774 1.9779 2.5794 2.5808 3.2871 3.2876 5.2378 5.2400 6.9222 6.9271 7.0129 7.0212 7.3558 7.3581 k = 0.3750 0.0651 0.5681 ( 4264 PWs) bands (ev): -12.0419 -12.0418 -10.2107 -10.2107 -9.0711 -9.0701 -8.7750 -8.7738 -5.3644 -5.3644 -2.3911 -2.3907 -2.0380 -2.0315 -1.8922 -1.8921 -1.6530 -1.6466 0.6750 0.6765 0.8779 0.8802 0.9492 0.9495 1.9448 1.9474 1.9927 1.9931 2.5875 2.5894 3.2522 3.2528 5.2092 5.2114 6.8783 6.8826 6.9984 7.0064 7.3091 7.3114 k = 0.3667 0.0749 0.5818 ( 4274 PWs) bands (ev): -12.0080 -12.0080 -10.2846 -10.2846 -9.0628 -9.0618 -8.7788 -8.7775 -5.2767 -5.2766 -2.3874 -2.3871 -2.0748 -2.0682 -1.8768 -1.8767 -1.7105 -1.7041 0.7325 0.7369 0.7882 0.7924 0.9718 0.9721 2.0029 2.0030 2.0289 2.0318 2.5975 2.6002 3.2165 3.2171 5.1839 5.1861 6.8316 6.8355 6.9862 6.9937 7.2618 7.2641 k = 0.3583 0.0847 0.5956 ( 4272 PWs) bands (ev): -11.9721 -11.9721 -10.3589 -10.3588 -9.0543 -9.0532 -8.7827 -8.7815 -5.1898 -5.1897 -2.3876 -2.3872 -2.1088 -2.1021 -1.8550 -1.8550 -1.7659 -1.7595 0.6897 0.6913 0.7943 0.7956 0.9961 0.9965 2.0212 2.0216 2.1033 2.1077 2.6098 2.6132 3.1803 3.1809 5.1619 5.1640 6.7833 6.7867 6.9756 6.9828 7.2147 7.2170 k = 0.3500 0.0945 0.6093 ( 4262 PWs) bands (ev): -11.9342 -11.9342 -10.4331 -10.4331 -9.0457 -9.0445 -8.7870 -8.7857 -5.1047 -5.1046 -2.3916 -2.3913 -2.1399 -2.1332 -1.8285 -1.8276 -1.8172 -1.8116 0.5923 0.5929 0.8446 0.8446 1.0213 1.0218 2.0384 2.0388 2.1774 2.1830 2.6243 2.6288 3.1439 3.1446 5.1430 5.1450 6.7340 6.7371 6.9664 6.9733 7.1684 7.1708 k = 0.3417 0.1043 0.6230 ( 4264 PWs) bands (ev): -11.8945 -11.8945 -10.5071 -10.5071 -9.0369 -9.0358 -8.7914 -8.7901 -5.0221 -5.0220 -2.3991 -2.3988 -2.1679 -2.1612 -1.8704 -1.8638 -1.7913 -1.7913 0.4916 0.4920 0.8886 0.8889 1.0474 1.0477 2.0559 2.0563 2.2483 2.2552 2.6412 2.6468 3.1079 3.1086 5.1270 5.1290 6.6847 6.6875 6.9584 6.9651 7.1236 7.1259 k = 0.3333 0.1141 0.6368 ( 4262 PWs) bands (ev): -11.8529 -11.8529 -10.5806 -10.5806 -9.0282 -9.0270 -8.7960 -8.7947 -4.9427 -4.9427 -2.4094 -2.4092 -2.1928 -2.1860 -1.9183 -1.9117 -1.7507 -1.7506 0.3894 0.3897 0.9267 0.9271 1.0740 1.0740 2.0737 2.0741 2.3150 2.3232 2.6604 2.6674 3.0726 3.0733 5.1138 5.1156 6.6360 6.6385 6.9514 6.9580 7.0807 7.0831 k = 0.3250 0.1240 0.6505 ( 4258 PWs) bands (ev): -11.8096 -11.8095 -10.6532 -10.6532 -9.0196 -9.0184 -8.8008 -8.7995 -4.8675 -4.8675 -2.4219 -2.4217 -2.2143 -2.2075 -1.9634 -1.9568 -1.7048 -1.7047 0.2866 0.2869 0.9593 0.9595 1.1000 1.1001 2.0916 2.0920 2.3766 2.3862 2.6818 2.6901 3.0383 3.0391 5.1029 5.1046 6.5887 6.5910 6.9454 6.9518 7.0403 7.0428 k = 0.3167 0.1338 0.6642 ( 4256 PWs) bands (ev): -11.7646 -11.7646 -10.7247 -10.7247 -9.0111 -9.0100 -8.8056 -8.8044 -4.7972 -4.7971 -2.4358 -2.4356 -2.2325 -2.2258 -2.0054 -1.9989 -1.6545 -1.6543 0.1844 0.1847 0.9869 0.9870 1.1246 1.1250 2.1093 2.1097 2.4325 2.4432 2.7050 2.7146 3.0056 3.0065 5.0942 5.0957 6.5436 6.5457 6.9400 6.9464 7.0029 7.0057 k = 0.3083 0.1436 0.6780 ( 4254 PWs) bands (ev): -11.7183 -11.7183 -10.7948 -10.7948 -9.0030 -9.0019 -8.8104 -8.8092 -4.7326 -4.7326 -2.4503 -2.4502 -2.2473 -2.2407 -2.0442 -2.0377 -1.6007 -1.6005 0.0841 0.0844 1.0103 1.0103 1.1471 1.1477 2.1266 2.1269 2.4821 2.4936 2.7295 2.7400 2.9750 2.9759 5.0873 5.0887 6.5013 6.5032 6.9347 6.9415 6.9692 6.9727 k = 0.3000 0.1534 0.6917 ( 4254 PWs) bands (ev): -11.6710 -11.6709 -10.8630 -10.8629 -8.9953 -8.9943 -8.8151 -8.8140 -4.6746 -4.6745 -2.4647 -2.4645 -2.2587 -2.2522 -2.0795 -2.0731 -1.5449 -1.5447 -0.0128 -0.0125 1.0300 1.0301 1.1667 1.1674 2.1430 2.1433 2.5253 2.5370 2.7545 2.7655 2.9468 2.9479 5.0820 5.0832 6.4628 6.4645 6.9265 6.9333 6.9433 6.9471 k = 0.2917 0.1632 0.7054 ( 4262 PWs) bands (ev): -11.6230 -11.6230 -10.9287 -10.9287 -8.9883 -8.9873 -8.8195 -8.8185 -4.6238 -4.6238 -2.4782 -2.4781 -2.2668 -2.2605 -2.1111 -2.1049 -1.4887 -1.4885 -0.1043 -0.1040 1.0466 1.0467 1.1832 1.1839 2.1581 2.1584 2.5619 2.5730 2.7787 2.7896 2.9217 2.9230 5.0781 5.0791 6.4287 6.4301 6.9084 6.9104 6.9361 6.9367 k = 0.2833 0.1730 0.7192 ( 4260 PWs) bands (ev): -11.5752 -11.5752 -10.9911 -10.9910 -8.9820 -8.9812 -8.8235 -8.8226 -4.5811 -4.5811 -2.4903 -2.4902 -2.2717 -2.2658 -2.1386 -2.1328 -1.4343 -1.4341 -0.1879 -0.1877 1.0602 1.0604 1.1964 1.1971 2.1714 2.1717 2.5920 2.6019 2.8009 2.8111 2.9003 2.9019 5.0752 5.0760 6.3997 6.4009 6.8882 6.8889 6.9322 6.9337 k = 0.2750 0.1828 0.7329 ( 4268 PWs) bands (ev): -11.5293 -11.5292 -11.0485 -11.0484 -8.9768 -8.9762 -8.8269 -8.8262 -4.5471 -4.5471 -2.5003 -2.5002 -2.2737 -2.2685 -2.1616 -2.1564 -1.3848 -1.3847 -0.2604 -0.2602 1.0709 1.0711 1.2064 1.2070 2.1825 2.1827 2.6157 2.6237 2.8194 2.8285 2.8833 2.8854 5.0732 5.0738 6.3765 6.3774 6.8714 6.8716 6.9301 6.9316 k = 0.2667 0.1927 0.7466 ( 4268 PWs) bands (ev): -11.4880 -11.4880 -11.0979 -11.0979 -8.9729 -8.9724 -8.8295 -8.8290 -4.5224 -4.5224 -2.5078 -2.5078 -2.2734 -2.2692 -2.1792 -2.1751 -1.3443 -1.3442 -0.3175 -0.3173 1.0787 1.0789 1.2134 1.2138 2.1909 2.1910 2.6330 2.6386 2.8327 2.8400 2.8720 2.8744 5.0720 5.0724 6.3596 6.3602 6.8591 6.8591 6.9290 6.9300 k = 0.2583 0.2025 0.7604 ( 4266 PWs) bands (ev): -11.4572 -11.4572 -11.1336 -11.1336 -8.9703 -8.9701 -8.8311 -8.8308 -4.5074 -4.5073 -2.5125 -2.5125 -2.2717 -2.2692 -2.1902 -2.1878 -1.3173 -1.3172 -0.3544 -0.3544 1.0835 1.0835 1.2176 1.2178 2.1961 2.1962 2.6440 2.6469 2.8400 2.8440 2.8677 2.8692 5.0713 5.0715 6.3493 6.3496 6.8516 6.8516 6.9284 6.9290 k = 0.2500 0.2123 0.7741 ( 4264 PWs) bands (ev): -11.4453 -11.4453 -11.1472 -11.1472 -8.9694 -8.9694 -8.8315 -8.8315 -4.5023 -4.5023 -2.5141 -2.5141 -2.2700 -2.2700 -2.1932 -2.1932 -1.3077 -1.3077 -0.3673 -0.3673 1.0851 1.0851 1.2190 1.2190 2.1979 2.1979 2.6487 2.6487 2.8430 2.8430 2.8677 2.8677 5.0712 5.0712 6.3459 6.3459 6.8491 6.8491 6.9285 6.9285 k = 0.1803-0.2123 0.7741 ( 4273 PWs) bands (ev): -11.8264 -11.8264 -10.6102 -10.6102 -8.9844 -8.9835 -8.8847 -8.8837 -4.9037 -4.9035 -2.4351 -2.4336 -2.2892 -2.2826 -1.7339 -1.7247 -1.5013 -1.4970 0.4161 0.4213 0.7723 0.7756 0.9755 0.9843 1.8643 1.8807 2.4147 2.4192 2.6052 2.6191 3.1213 3.1280 4.9607 4.9695 6.4844 6.4880 6.8369 6.8444 7.1887 7.1972 k = 0.1885-0.2220 0.7604 ( 4273 PWs) bands (ev): -11.8672 -11.8671 -10.5359 -10.5358 -8.9900 -8.9889 -8.8909 -8.8897 -4.9857 -4.9855 -2.4105 -2.4094 -2.2766 -2.2703 -1.6922 -1.6830 -1.5065 -1.5019 0.5008 0.5070 0.7501 0.7547 0.9605 0.9691 1.8236 1.8384 2.3514 2.3563 2.5906 2.6027 3.1509 3.1562 4.9704 4.9794 6.5093 6.5135 6.8715 6.8781 7.1773 7.1858 k = 0.1968-0.2318 0.7468 ( 4269 PWs) bands (ev): -11.9062 -11.9061 -10.4610 -10.4609 -8.9958 -8.9946 -8.8966 -8.8953 -5.0718 -5.0717 -2.3868 -2.3862 -2.2591 -2.2532 -1.6486 -1.6394 -1.5099 -1.5052 0.5774 0.5862 0.7330 0.7406 0.9436 0.9520 1.7788 1.7918 2.2859 2.2920 2.5766 2.5872 3.1817 3.1858 4.9829 4.9920 6.5353 6.5407 6.9087 6.9146 7.1663 7.1745 k = 0.2051-0.2415 0.7331 ( 4275 PWs) bands (ev): -11.9433 -11.9433 -10.3858 -10.3857 -9.0018 -9.0005 -8.9019 -8.9005 -5.1612 -5.1610 -2.3643 -2.3637 -2.2378 -2.2322 -1.6030 -1.5939 -1.5116 -1.5066 0.6284 0.6415 0.7379 0.7501 0.9247 0.9326 1.7302 1.7412 2.2200 2.2276 2.5632 2.5723 3.2133 3.2165 4.9978 5.0068 6.5631 6.5696 6.9480 6.9532 7.1558 7.1635 k = 0.2134-0.2513 0.7195 ( 4278 PWs) bands (ev): -11.9785 -11.9785 -10.3106 -10.3105 -9.0079 -9.0065 -8.9069 -8.9054 -5.2527 -5.2526 -2.3428 -2.3417 -2.2134 -2.2082 -1.5558 -1.5467 -1.5114 -1.5062 0.6358 0.6464 0.7908 0.7996 0.9040 0.9108 1.6783 1.6873 2.1552 2.1643 2.5505 2.5583 3.2452 3.2476 5.0148 5.0235 6.5927 6.6003 6.9884 6.9930 7.1465 7.1534 k = 0.2217-0.2611 0.7058 ( 4278 PWs) bands (ev): -12.0117 -12.0117 -10.2357 -10.2356 -9.0140 -9.0126 -8.9114 -8.9099 -5.3455 -5.3454 -2.3218 -2.3203 -2.1872 -2.1823 -1.5129 -1.5071 -1.5019 -1.4958 0.6218 0.6298 0.8563 0.8624 0.8844 0.8931 1.6236 1.6306 2.0927 2.1034 2.5384 2.5450 3.2772 3.2789 5.0334 5.0417 6.6241 6.6324 7.0290 7.0332 7.1393 7.1448 k = 0.2300-0.2708 0.6922 ( 4282 PWs) bands (ev): -12.0430 -12.0429 -10.1616 -10.1615 -9.0200 -9.0186 -8.9156 -8.9141 -5.4388 -5.4387 -2.3012 -2.2993 -2.1601 -2.1554 -1.5063 -1.5008 -1.4547 -1.4464 0.6019 0.6087 0.8454 0.8571 0.9348 0.9466 1.5671 1.5724 2.0335 2.0459 2.5269 2.5325 3.3087 3.3100 5.0531 5.0610 6.6566 6.6656 7.0682 7.0732 7.1363 7.1392 k = 0.2382-0.2806 0.6785 ( 4288 PWs) bands (ev): -12.0722 -12.0721 -10.0886 -10.0884 -9.0260 -9.0246 -8.9194 -8.9179 -5.5315 -5.5314 -2.2809 -2.2788 -2.1330 -2.1284 -1.5000 -1.4943 -1.4028 -1.3946 0.5802 0.5862 0.8157 0.8257 1.0038 1.0133 1.5099 1.5141 1.9787 1.9927 2.5160 2.5206 3.3397 3.3406 5.0735 5.0807 6.6891 6.6985 7.1011 7.1110 7.1394 7.1430 k = 0.2465-0.2903 0.6649 ( 4290 PWs) bands (ev): -12.0993 -12.0992 -10.0171 -10.0170 -9.0317 -9.0304 -8.9228 -8.9213 -5.6227 -5.6227 -2.2611 -2.2589 -2.1065 -2.1022 -1.4915 -1.4857 -1.3497 -1.3416 0.5576 0.5634 0.7817 0.7910 1.0671 1.0753 1.4534 1.4582 1.9288 1.9445 2.5055 2.5093 3.3696 3.3703 5.0940 5.1006 6.7200 6.7296 7.1211 7.1333 7.1607 7.1676 k = 0.2548-0.3001 0.6512 ( 4288 PWs) bands (ev): -12.1243 -12.1243 -9.9477 -9.9475 -9.0372 -9.0360 -8.9258 -8.9244 -5.7117 -5.7117 -2.2419 -2.2396 -2.0814 -2.0773 -1.4807 -1.4749 -1.2958 -1.2879 0.5348 0.5404 0.7446 0.7534 1.1214 1.1278 1.4010 1.4091 1.8843 1.9018 2.4953 2.4984 3.3983 3.3990 5.1143 5.1201 6.7473 6.7566 7.1380 7.1463 7.1978 7.2025 k = 0.2631-0.3098 0.6376 ( 4283 PWs) bands (ev): -12.1472 -12.1471 -9.8809 -9.8807 -9.0424 -9.0412 -8.9284 -8.9270 -5.7975 -5.7975 -2.2234 -2.2212 -2.0582 -2.0543 -1.4676 -1.4617 -1.2416 -1.2340 0.5117 0.5172 0.7050 0.7133 1.1588 1.1624 1.3610 1.3751 1.8455 1.8650 2.4854 2.4879 3.4255 3.4262 5.1339 5.1390 6.7690 6.7775 7.1612 7.1659 7.2357 7.2405 k = 0.2714-0.3196 0.6239 ( 4287 PWs) bands (ev): -12.1679 -12.1679 -9.8174 -9.8171 -9.0473 -9.0462 -8.9305 -8.9293 -5.8793 -5.8792 -2.2060 -2.2038 -2.0372 -2.0335 -1.4524 -1.4465 -1.1876 -1.1803 0.4885 0.4940 0.6637 0.6715 1.1640 1.1683 1.3479 1.3691 1.8123 1.8341 2.4757 2.4778 3.4510 3.4518 5.1525 5.1568 6.7840 6.7916 7.1919 7.1935 7.2737 7.2804 k = 0.2797-0.3294 0.6103 ( 4283 PWs) bands (ev): -12.1865 -12.1865 -9.7577 -9.7574 -9.0517 -9.0507 -8.9323 -8.9312 -5.9560 -5.9560 -2.1898 -2.1876 -2.0187 -2.0154 -1.4353 -1.4296 -1.1345 -1.1277 0.4653 0.4707 0.6218 0.6292 1.1391 1.1439 1.3642 1.3895 1.7847 1.8092 2.4662 2.4680 3.4745 3.4754 5.1697 5.1732 6.7927 6.7992 7.2251 7.2289 7.3132 7.3229 k = 0.2879-0.3391 0.5966 ( 4279 PWs) bands (ev): -12.2030 -12.2030 -9.7027 -9.7023 -9.0557 -9.0548 -8.9337 -8.9326 -6.0268 -6.0268 -2.1749 -2.1729 -2.0030 -1.9998 -1.4169 -1.4115 -1.0833 -1.0768 0.4421 0.4475 0.5804 0.5873 1.1014 1.1054 1.3928 1.4209 1.7624 1.7900 2.4571 2.4586 3.4959 3.4969 5.1853 5.1882 6.7964 6.8017 7.2583 7.2654 7.3568 7.3693 k = 0.2962-0.3489 0.5830 ( 4279 PWs) bands (ev): -12.2172 -12.2172 -9.6530 -9.6526 -9.0592 -9.0585 -8.9347 -8.9337 -6.0907 -6.0907 -2.1616 -2.1597 -1.9898 -1.9870 -1.3980 -1.3930 -1.0347 -1.0288 0.4193 0.4245 0.5408 0.5473 1.0616 1.0647 1.4223 1.4533 1.7451 1.7761 2.4484 2.4497 3.5150 3.5160 5.1992 5.2014 6.7965 6.8009 7.2887 7.2975 7.4058 7.4198 k = 0.3045-0.3586 0.5693 ( 4267 PWs) bands (ev): -12.2293 -12.2293 -9.6093 -9.6089 -9.0623 -9.0616 -8.9353 -8.9345 -6.1468 -6.1468 -2.1501 -2.1483 -1.9792 -1.9766 -1.3794 -1.3750 -0.9900 -0.9848 0.3974 0.4024 0.5044 0.5103 1.0245 1.0269 1.4483 1.4826 1.7325 1.7671 2.4405 2.4416 3.5314 3.5325 5.2111 5.2127 6.7947 6.7981 7.3143 7.3236 7.4582 7.4725 k = 0.3128-0.3684 0.5557 ( 4269 PWs) bands (ev): -12.2392 -12.2392 -9.5725 -9.5720 -9.0648 -9.0642 -8.9357 -8.9349 -6.1942 -6.1941 -2.1404 -2.1388 -1.9709 -1.9685 -1.3622 -1.3585 -0.9505 -0.9460 0.3773 0.3819 0.4726 0.4776 0.9924 0.9943 1.4693 1.5070 1.7239 1.7621 2.4334 2.4344 3.5452 3.5463 5.2209 5.2221 6.7919 6.7946 7.3350 7.3439 7.5099 7.5240 k = 0.3211-0.3781 0.5420 ( 4275 PWs) bands (ev): -12.2469 -12.2469 -9.5431 -9.5425 -9.0667 -9.0663 -8.9359 -8.9351 -6.2320 -6.2320 -2.1327 -2.1312 -1.9648 -1.9626 -1.3474 -1.3444 -0.9176 -0.9140 0.3600 0.3639 0.4464 0.4506 0.9667 0.9681 1.4850 1.5255 1.7188 1.7601 2.4275 2.4284 3.5560 3.5571 5.2286 5.2294 6.7891 6.7911 7.3507 7.3592 7.5562 7.5702 k = 0.3294-0.3879 0.5284 ( 4277 PWs) bands (ev): -12.2525 -12.2524 -9.5217 -9.5211 -9.0681 -9.0678 -8.9359 -8.9352 -6.2596 -6.2596 -2.1271 -2.1257 -1.9606 -1.9585 -1.3359 -1.3338 -0.8927 -0.8899 0.3467 0.3496 0.4271 0.4302 0.9479 0.9491 1.4957 1.5384 1.7163 1.7598 2.4231 2.4238 3.5639 3.5650 5.2342 5.2347 6.7868 6.7881 7.3618 7.3699 7.5931 7.6068 k = 0.3377-0.3976 0.5147 ( 4267 PWs) bands (ev): -12.2558 -12.2557 -9.5087 -9.5080 -9.0689 -9.0688 -8.9359 -8.9351 -6.2764 -6.2763 -2.1237 -2.1224 -1.9582 -1.9562 -1.3284 -1.3272 -0.8770 -0.8751 0.3384 0.3403 0.4153 0.4174 0.9365 0.9375 1.5019 1.5458 1.7154 1.7601 2.4203 2.4210 3.5686 3.5697 5.2375 5.2379 6.7854 6.7861 7.3683 7.3762 7.6169 7.6305 k = 0.3459-0.4074 0.5011 ( 4259 PWs) bands (ev): -12.2569 -12.2568 -9.5043 -9.5037 -9.0691 -9.0691 -8.9359 -8.9351 -6.2820 -6.2820 -2.1225 -2.1212 -1.9574 -1.9554 -1.3258 -1.3251 -0.8717 -0.8701 0.3357 0.3369 0.4115 0.4129 0.9327 0.9337 1.5039 1.5482 1.7152 1.7603 2.4194 2.4200 3.5702 3.5713 5.2386 5.2390 6.7850 6.7853 7.3705 7.3783 7.6251 7.6387 k = 0.6541 0.2431 0.2231 ( 4259 PWs) bands (ev): -12.2569 -12.2568 -9.5043 -9.5037 -9.0691 -9.0691 -8.9359 -8.9351 -6.2820 -6.2820 -2.1225 -2.1212 -1.9574 -1.9554 -1.3258 -1.3251 -0.8717 -0.8701 0.3357 0.3369 0.4115 0.4129 0.9327 0.9337 1.5039 1.5482 1.7152 1.7603 2.4194 2.4200 3.5702 3.5713 5.2386 5.2390 6.7850 6.7853 7.3705 7.3783 7.6251 7.6387 k = 0.6455 0.2532 0.2108 ( 4263 PWs) bands (ev): -12.2552 -12.2552 -9.5045 -9.5039 -9.0647 -9.0647 -8.9466 -8.9459 -6.2860 -6.2860 -2.1213 -2.1201 -1.9345 -1.9326 -1.3143 -1.3138 -0.8610 -0.8596 0.3484 0.3494 0.4322 0.4335 0.9316 0.9327 1.4841 1.5307 1.6805 1.7279 2.4133 2.4138 3.5616 3.5627 5.1986 5.1990 6.7785 6.7789 7.3643 7.3723 7.6304 7.6438 k = 0.6369 0.2633 0.1984 ( 4279 PWs) bands (ev): -12.2538 -12.2537 -9.5047 -9.5041 -9.0600 -9.0600 -8.9569 -8.9562 -6.2900 -6.2900 -2.1218 -2.1208 -1.9114 -1.9096 -1.3027 -1.3023 -0.8508 -0.8495 0.3614 0.3620 0.4526 0.4539 0.9339 0.9350 1.4625 1.5098 1.6508 1.6987 2.4040 2.4044 3.5522 3.5533 5.1595 5.1599 6.7741 6.7746 7.3578 7.3658 7.6353 7.6485 k = 0.6284 0.2734 0.1860 ( 4279 PWs) bands (ev): -12.2525 -12.2525 -9.5048 -9.5043 -9.0551 -9.0551 -8.9669 -8.9662 -6.2940 -6.2940 -2.1239 -2.1231 -1.8883 -1.8865 -1.2912 -1.2910 -0.8411 -0.8399 0.3745 0.3749 0.4727 0.4739 0.9392 0.9405 1.4390 1.4850 1.6266 1.6731 2.3918 2.3920 3.5420 3.5431 5.1216 5.1220 6.7715 6.7721 7.3513 7.3593 7.6397 7.6525 k = 0.6198 0.2834 0.1736 ( 4279 PWs) bands (ev): -12.2514 -12.2514 -9.5049 -9.5044 -9.0500 -9.0499 -8.9764 -8.9758 -6.2980 -6.2979 -2.1275 -2.1267 -1.8654 -1.8637 -1.2799 -1.2797 -0.8319 -0.8308 0.3877 0.3879 0.4923 0.4934 0.9472 0.9486 1.4141 1.4570 1.6075 1.6508 2.3769 2.3770 3.5315 3.5325 5.0851 5.0855 6.7706 6.7713 7.3450 7.3528 7.6434 7.6558 k = 0.6113 0.2935 0.1612 ( 4277 PWs) bands (ev): -12.2505 -12.2505 -9.5049 -9.5044 -9.0448 -9.0447 -8.9854 -8.9848 -6.3018 -6.3018 -2.1322 -2.1316 -1.8429 -1.8412 -1.2688 -1.2687 -0.8233 -0.8223 0.4011 0.4011 0.5113 0.5122 0.9576 0.9590 1.3880 1.4269 1.5926 1.6317 2.3596 2.3597 3.5206 3.5217 5.0503 5.0506 6.7713 6.7721 7.3390 7.3466 7.6465 7.6583 k = 0.6027 0.3036 0.1488 ( 4277 PWs) bands (ev): -12.2497 -12.2497 -9.5049 -9.5044 -9.0396 -9.0395 -8.9940 -8.9934 -6.3055 -6.3055 -2.1379 -2.1373 -1.8208 -1.8192 -1.2580 -1.2580 -0.8152 -0.8143 0.4143 0.4145 0.5294 0.5302 0.9699 0.9714 1.3616 1.3961 1.5807 1.6153 2.3404 2.3404 3.5096 3.5107 5.0172 5.0174 6.7733 6.7741 7.3334 7.3408 7.6489 7.6602 k = 0.5942 0.3137 0.1364 ( 4277 PWs) bands (ev): -12.2491 -12.2491 -9.5049 -9.5044 -9.0344 -9.0344 -9.0020 -9.0014 -6.3090 -6.3090 -2.1443 -2.1438 -1.7995 -1.7980 -1.2477 -1.2477 -0.8078 -0.8070 0.4274 0.4277 0.5466 0.5473 0.9839 0.9853 1.3353 1.3656 1.5710 1.6013 2.3195 2.3195 3.4988 3.4997 4.9861 4.9863 6.7765 6.7773 7.3284 7.3354 7.6508 7.6614 k = 0.5856 0.3238 0.1240 ( 4289 PWs) bands (ev): -12.2486 -12.2486 -9.5048 -9.5044 -9.0294 -9.0294 -9.0094 -9.0089 -6.3124 -6.3124 -2.1511 -2.1507 -1.7791 -1.7777 -1.2379 -1.2379 -0.8009 -0.8002 0.4402 0.4407 0.5626 0.5633 0.9991 1.0005 1.3099 1.3362 1.5628 1.5891 2.2975 2.2976 3.4881 3.4890 4.9571 4.9572 6.7805 6.7813 7.3238 7.3305 7.6522 7.6621 k = 0.5770 0.3338 0.1116 ( 4291 PWs) bands (ev): -12.2482 -12.2482 -9.5047 -9.5043 -9.0247 -9.0246 -9.0162 -9.0157 -6.3155 -6.3155 -2.1581 -2.1577 -1.7598 -1.7585 -1.2288 -1.2287 -0.7947 -0.7941 0.4525 0.4531 0.5775 0.5781 1.0151 1.0165 1.2857 1.3086 1.5559 1.5786 2.2749 2.2751 3.4780 3.4788 4.9303 4.9305 6.7852 6.7859 7.3198 7.3260 7.6531 7.6623 k = 0.5685 0.3439 0.0992 ( 4291 PWs) bands (ev): -12.2479 -12.2478 -9.5046 -9.5043 -9.0226 -9.0221 -9.0200 -9.0199 -6.3184 -6.3184 -2.1650 -2.1647 -1.7419 -1.7407 -1.2204 -1.2203 -0.7891 -0.7885 0.4642 0.4648 0.5909 0.5915 1.0315 1.0329 1.2634 1.2830 1.5500 1.5694 2.2523 2.2524 3.4684 3.4691 4.9061 4.9062 6.7902 6.7909 7.3164 7.3221 7.6537 7.6620 k = 0.5599 0.3540 0.0868 ( 4291 PWs) bands (ev): -12.2476 -12.2476 -9.5045 -9.5042 -9.0280 -9.0276 -9.0159 -9.0159 -6.3210 -6.3210 -2.1717 -2.1715 -1.7255 -1.7244 -1.2127 -1.2127 -0.7841 -0.7837 0.4750 0.4757 0.6030 0.6034 1.0479 1.0491 1.2432 1.2599 1.5450 1.5614 2.2302 2.2303 3.4595 3.4602 4.8843 4.8844 6.7954 6.7961 7.3135 7.3186 7.6539 7.6614 k = 0.5514 0.3641 0.0744 ( 4271 PWs) bands (ev): -12.2474 -12.2474 -9.5044 -9.5041 -9.0328 -9.0325 -9.0122 -9.0122 -6.3233 -6.3233 -2.1779 -2.1777 -1.7108 -1.7098 -1.2059 -1.2059 -0.7798 -0.7794 0.4848 0.4855 0.6134 0.6139 1.0637 1.0648 1.2254 1.2394 1.5408 1.5545 2.2092 2.2094 3.4516 3.4522 4.8652 4.8653 6.8006 6.8011 7.3111 7.3156 7.6540 7.6605 k = 0.5428 0.3742 0.0620 ( 4267 PWs) bands (ev): -12.2473 -12.2473 -9.5043 -9.5040 -9.0369 -9.0367 -9.0090 -9.0090 -6.3253 -6.3253 -2.1835 -2.1834 -1.6980 -1.6972 -1.2001 -1.2000 -0.7761 -0.7758 0.4934 0.4940 0.6223 0.6227 1.0784 1.0793 1.2103 1.2217 1.5374 1.5485 2.1900 2.1901 3.4446 3.4452 4.8489 4.8490 6.8053 6.8058 7.3093 7.3131 7.6540 7.6595 k = 0.5342 0.3842 0.0496 ( 4259 PWs) bands (ev): -12.2472 -12.2471 -9.5041 -9.5040 -9.0403 -9.0401 -9.0063 -9.0063 -6.3269 -6.3269 -2.1883 -2.1882 -1.6872 -1.6866 -1.1952 -1.1951 -0.7731 -0.7729 0.5006 0.5012 0.6295 0.6298 1.0915 1.0922 1.1979 1.2070 1.5348 1.5435 2.1732 2.1733 3.4388 3.4393 4.8355 4.8355 6.8096 6.8100 7.3079 7.3110 7.6539 7.6584 k = 0.5257 0.3943 0.0372 ( 4259 PWs) bands (ev): -12.2471 -12.2471 -9.5040 -9.5039 -9.0430 -9.0428 -9.0041 -9.0041 -6.3282 -6.3282 -2.1922 -2.1921 -1.6787 -1.6782 -1.1914 -1.1913 -0.7708 -0.7706 0.5064 0.5068 0.6352 0.6354 1.1024 1.1029 1.1885 1.1952 1.5329 1.5394 2.1594 2.1595 3.4342 3.4345 4.8249 4.8249 6.8131 6.8134 7.3069 7.3093 7.6539 7.6573 k = 0.5171 0.4044 0.0248 ( 4264 PWs) bands (ev): -12.2470 -12.2470 -9.5040 -9.5039 -9.0449 -9.0448 -9.0025 -9.0025 -6.3292 -6.3292 -2.1950 -2.1949 -1.6725 -1.6722 -1.1886 -1.1886 -0.7691 -0.7690 0.5106 0.5109 0.6392 0.6393 1.1107 1.1110 1.1820 1.1864 1.5319 1.5361 2.1491 2.1491 3.4309 3.4311 4.8173 4.8174 6.8158 6.8160 7.3064 7.3079 7.6540 7.6563 k = 0.5086 0.4145 0.0124 ( 4256 PWs) bands (ev): -12.2470 -12.2470 -9.5039 -9.5039 -9.0460 -9.0460 -9.0016 -9.0016 -6.3297 -6.3297 -2.1967 -2.1967 -1.6687 -1.6686 -1.1869 -1.1869 -0.7681 -0.7680 0.5132 0.5134 0.6416 0.6416 1.1158 1.1160 1.1785 1.1807 1.5317 1.5338 2.1427 2.1428 3.4289 3.4290 4.8128 4.8128 6.8174 6.8175 7.3062 7.3070 7.6543 7.6554 k = 0.5000 0.4246 0.0000 ( 4268 PWs) bands (ev): -12.2470 -12.2470 -9.5039 -9.5039 -9.0464 -9.0464 -9.0013 -9.0013 -6.3299 -6.3299 -2.1973 -2.1973 -1.6674 -1.6674 -1.1863 -1.1863 -0.7677 -0.7677 0.5142 0.5142 0.6424 0.6424 1.1176 1.1176 1.1780 1.1780 1.5323 1.5323 2.1406 2.1406 3.4283 3.4283 4.8112 4.8112 6.8180 6.8180 7.3064 7.3064 7.6547 7.6547 Writing output data file BPS4.save init_run : 4.30s CPU 12.64s WALL ( 1 calls) electrons : 458.56s CPU 464.81s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.55s CPU 1.63s WALL ( 1 calls) Called by electrons: c_bands : 458.55s CPU 464.49s WALL ( 1 calls) v_of_rho : 0.21s CPU 1.04s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.20s CPU 0.61s WALL ( 1 calls) newd : 0.73s CPU 0.79s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.09s WALL ( 338 calls) cegterg : 417.50s CPU 420.72s WALL ( 681 calls) Called by sum_band: Called by *egterg: h_psi : 245.02s CPU 251.58s WALL ( 9629 calls) s_psi : 32.39s CPU 32.81s WALL ( 9629 calls) g_psi : 0.47s CPU 0.52s WALL ( 8610 calls) cdiaghg : 93.91s CPU 92.63s WALL ( 8948 calls) cegterg:over : 34.98s CPU 32.13s WALL ( 8610 calls) cegterg:upda : 5.08s CPU 7.51s WALL ( 8610 calls) cegterg:last : 5.49s CPU 6.30s WALL ( 2033 calls) Called by h_psi: h_psi:vloc : 182.47s CPU 187.44s WALL ( 9629 calls) h_psi:vnl : 62.42s CPU 63.64s WALL ( 9629 calls) add_vuspsi : 22.55s CPU 26.22s WALL ( 9629 calls) General routines calbec : 39.83s CPU 37.36s WALL ( 9629 calls) fft : 0.55s CPU 1.49s WALL ( 19 calls) ffts : 0.06s CPU 0.09s WALL ( 4 calls) fftw : 169.92s CPU 172.85s WALL ( 966704 calls) interpolate : 0.09s CPU 0.13s WALL ( 4 calls) davcio : 0.03s CPU 0.90s WALL ( 676 calls) Parallel routines fft_scatter : 119.97s CPU 119.03s WALL ( 966727 calls) PWSCF : 8m32.06s CPU 9m46.63s WALL This run was terminated on: 16:34:40 13Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=