Program PWSCF v.5.1.1 starts on 18Oct2015 at 5:42:58 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: ./AlPS4.save/ 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 39 35 10 870 714 110 Max 40 36 11 875 727 113 Sum 1917 1689 487 41905 34559 5331 bravais-lattice index = 14 lattice parameter (alat) = 11.5582 a.u. unit-cell volume = 1010.6760 (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 = 40.0000 Ry charge density cutoff = 182.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.558231 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.571768 celldm(5)= -0.556734 celldm(6)= 0.128502 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.128502 0.991709 0.000000 ) a(3) = ( -0.556734 -0.504408 0.660014 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.129577 0.744491 ) b(2) = ( 0.000000 1.008360 0.770627 ) b(3) = ( 0.000000 0.000000 1.515118 ) 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 Al read from file: /home/autes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e 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 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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) Al 3.00 26.98150 Al( 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= 327 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 2) = ( -0.0088427 0.0100625 0.0136289), wk = 0.0030581 k( 3) = ( -0.0176855 0.0201250 0.0272579), wk = 0.0030581 k( 4) = ( -0.0265283 0.0301875 0.0408868), wk = 0.0030581 k( 5) = ( -0.0353710 0.0402500 0.0545157), wk = 0.0030581 k( 6) = ( -0.0442138 0.0503125 0.0681447), wk = 0.0030581 k( 7) = ( -0.0530565 0.0603750 0.0817736), wk = 0.0030581 k( 8) = ( -0.0618993 0.0704374 0.0954025), wk = 0.0030581 k( 9) = ( -0.0707420 0.0805000 0.1090314), wk = 0.0030581 k( 10) = ( -0.0795848 0.0905624 0.1226604), wk = 0.0030581 k( 11) = ( -0.0884275 0.1006249 0.1362893), wk = 0.0030581 k( 12) = ( -0.0972703 0.1106874 0.1499182), wk = 0.0030581 k( 13) = ( -0.1061130 0.1207499 0.1635472), wk = 0.0030581 k( 14) = ( -0.1149558 0.1308124 0.1771761), wk = 0.0030581 k( 15) = ( -0.1237985 0.1408749 0.1908050), wk = 0.0030581 k( 16) = ( -0.1326413 0.1509374 0.2044340), wk = 0.0030581 k( 17) = ( -0.1414840 0.1609999 0.2180629), wk = 0.0030581 k( 18) = ( -0.1503268 0.1710624 0.2316918), wk = 0.0030581 k( 19) = ( -0.1591695 0.1811249 0.2453207), wk = 0.0030581 k( 20) = ( -0.1680123 0.1911874 0.2589497), wk = 0.0030581 k( 21) = ( -0.1768550 0.2012499 0.2725786), wk = 0.0030581 k( 22) = ( -0.1856978 0.2113124 0.2862075), wk = 0.0030581 k( 23) = ( -0.1945405 0.2213748 0.2998365), wk = 0.0030581 k( 24) = ( -0.2033833 0.2314373 0.3134654), wk = 0.0030581 k( 25) = ( -0.2122260 0.2414998 0.3270943), wk = 0.0030581 k( 26) = ( -0.2210688 0.2515623 0.3407233), wk = 0.0030581 k( 27) = ( -0.2299115 0.2616248 0.3543522), wk = 0.0030581 k( 28) = ( -0.2387543 0.2716873 0.3679811), wk = 0.0030581 k( 29) = ( -0.2475971 0.2817498 0.3816100), wk = 0.0030581 k( 30) = ( -0.2564398 0.2918123 0.3952390), wk = 0.0030581 k( 31) = ( -0.2652826 0.3018748 0.4088679), wk = 0.0030581 k( 32) = ( -0.2741253 0.3119373 0.4224968), wk = 0.0030581 k( 33) = ( -0.2829681 0.3219998 0.4361258), wk = 0.0030581 k( 34) = ( -0.2918108 0.3320623 0.4497547), wk = 0.0030581 k( 35) = ( -0.3006536 0.3421248 0.4633836), wk = 0.0030581 k( 36) = ( -0.3094963 0.3521873 0.4770126), wk = 0.0030581 k( 37) = ( -0.3183391 0.3622498 0.4906415), wk = 0.0030581 k( 38) = ( -0.3271818 0.3723122 0.5042704), wk = 0.0030581 k( 39) = ( -0.3360246 0.3823747 0.5178993), wk = 0.0030581 k( 40) = ( -0.3448673 0.3924372 0.5315283), wk = 0.0030581 k( 41) = ( -0.3448673 0.3924372 0.5315283), wk = 0.0030581 k( 42) = ( -0.3359378 0.3822760 0.5448242), wk = 0.0030581 k( 43) = ( -0.3270082 0.3721147 0.5581201), wk = 0.0030581 k( 44) = ( -0.3180787 0.3619535 0.5714161), wk = 0.0030581 k( 45) = ( -0.3091491 0.3517922 0.5847120), wk = 0.0030581 k( 46) = ( -0.3002196 0.3416309 0.5980079), wk = 0.0030581 k( 47) = ( -0.2912901 0.3314697 0.6113039), wk = 0.0030581 k( 48) = ( -0.2823605 0.3213084 0.6245998), wk = 0.0030581 k( 49) = ( -0.2734310 0.3111472 0.6378957), wk = 0.0030581 k( 50) = ( -0.2645014 0.3009859 0.6511917), wk = 0.0030581 k( 51) = ( -0.2555719 0.2908247 0.6644876), wk = 0.0030581 k( 52) = ( -0.2466423 0.2806634 0.6777835), wk = 0.0030581 k( 53) = ( -0.2377128 0.2705021 0.6910795), wk = 0.0030581 k( 54) = ( -0.2287832 0.2603409 0.7043754), wk = 0.0030581 k( 55) = ( -0.2198537 0.2501796 0.7176713), wk = 0.0030581 k( 56) = ( -0.2109242 0.2400184 0.7309673), wk = 0.0030581 k( 57) = ( -0.2019946 0.2298571 0.7442632), wk = 0.0030581 k( 58) = ( -0.1930651 0.2196958 0.7575591), wk = 0.0030581 k( 59) = ( -0.1930651 0.2196958 0.7575591), wk = 0.0030581 k( 60) = ( -0.1809985 0.2059649 0.7575591), wk = 0.0030581 k( 61) = ( -0.1689319 0.1922339 0.7575591), wk = 0.0030581 k( 62) = ( -0.1568654 0.1785029 0.7575591), wk = 0.0030581 k( 63) = ( -0.1447988 0.1647719 0.7575591), wk = 0.0030581 k( 64) = ( -0.1327322 0.1510409 0.7575591), wk = 0.0030581 k( 65) = ( -0.1206657 0.1373099 0.7575591), wk = 0.0030581 k( 66) = ( -0.1085991 0.1235789 0.7575591), wk = 0.0030581 k( 67) = ( -0.0965325 0.1098479 0.7575591), wk = 0.0030581 k( 68) = ( -0.0844660 0.0961169 0.7575591), wk = 0.0030581 k( 69) = ( -0.0723994 0.0823859 0.7575591), wk = 0.0030581 k( 70) = ( -0.0603328 0.0686550 0.7575591), wk = 0.0030581 k( 71) = ( -0.0482663 0.0549240 0.7575591), wk = 0.0030581 k( 72) = ( -0.0361997 0.0411930 0.7575591), wk = 0.0030581 k( 73) = ( -0.0241331 0.0274620 0.7575591), wk = 0.0030581 k( 74) = ( -0.0120666 0.0137310 0.7575591), wk = 0.0030581 k( 75) = ( 0.0000000 0.0000000 0.7575591), wk = 0.0030581 k( 76) = ( 0.0000000 0.0000000 0.7575591), wk = 0.0030581 k( 77) = ( 0.0138889 0.0122053 0.7575591), wk = 0.0030581 k( 78) = ( 0.0277778 0.0244107 0.7575591), wk = 0.0030581 k( 79) = ( 0.0416667 0.0366160 0.7575591), wk = 0.0030581 k( 80) = ( 0.0555556 0.0488213 0.7575591), wk = 0.0030581 k( 81) = ( 0.0694444 0.0610266 0.7575591), wk = 0.0030581 k( 82) = ( 0.0833333 0.0732319 0.7575591), wk = 0.0030581 k( 83) = ( 0.0972222 0.0854373 0.7575591), wk = 0.0030581 k( 84) = ( 0.1111111 0.0976426 0.7575591), wk = 0.0030581 k( 85) = ( 0.1250000 0.1098479 0.7575591), wk = 0.0030581 k( 86) = ( 0.1388889 0.1220533 0.7575591), wk = 0.0030581 k( 87) = ( 0.1527778 0.1342586 0.7575591), wk = 0.0030581 k( 88) = ( 0.1666667 0.1464639 0.7575591), wk = 0.0030581 k( 89) = ( 0.1805556 0.1586692 0.7575591), wk = 0.0030581 k( 90) = ( 0.1944444 0.1708745 0.7575591), wk = 0.0030581 k( 91) = ( 0.2083333 0.1830799 0.7575591), wk = 0.0030581 k( 92) = ( 0.2222222 0.1952852 0.7575591), wk = 0.0030581 k( 93) = ( 0.2361111 0.2074905 0.7575591), wk = 0.0030581 k( 94) = ( 0.2500000 0.2196958 0.7575591), wk = 0.0030581 k( 95) = ( 0.2500000 0.2196958 0.7575591), wk = 0.0030581 k( 96) = ( 0.2410714 0.2298560 0.7442647), wk = 0.0030581 k( 97) = ( 0.2321429 0.2400161 0.7309702), wk = 0.0030581 k( 98) = ( 0.2232143 0.2501763 0.7176757), wk = 0.0030581 k( 99) = ( 0.2142857 0.2603365 0.7043812), wk = 0.0030581 k( 100) = ( 0.2053571 0.2704966 0.6910867), wk = 0.0030581 k( 101) = ( 0.1964286 0.2806568 0.6777922), wk = 0.0030581 k( 102) = ( 0.1875000 0.2908169 0.6644977), wk = 0.0030581 k( 103) = ( 0.1785714 0.3009770 0.6512033), wk = 0.0030581 k( 104) = ( 0.1696429 0.3111372 0.6379088), wk = 0.0030581 k( 105) = ( 0.1607143 0.3212973 0.6246143), wk = 0.0030581 k( 106) = ( 0.1517857 0.3314575 0.6113198), wk = 0.0030581 k( 107) = ( 0.1428571 0.3416177 0.5980253), wk = 0.0030581 k( 108) = ( 0.1339286 0.3517778 0.5847308), wk = 0.0030581 k( 109) = ( 0.1250000 0.3619380 0.5714364), wk = 0.0030581 k( 110) = ( 0.1160714 0.3720981 0.5581419), wk = 0.0030581 k( 111) = ( 0.1071429 0.3822583 0.5448474), wk = 0.0030581 k( 112) = ( 0.0982143 0.3924184 0.5315529), wk = 0.0030581 k( 113) = ( 0.0892857 0.4025786 0.5182584), wk = 0.0030581 k( 114) = ( 0.0803571 0.4127387 0.5049639), wk = 0.0030581 k( 115) = ( 0.0714286 0.4228989 0.4916695), wk = 0.0030581 k( 116) = ( 0.0625000 0.4330590 0.4783750), wk = 0.0030581 k( 117) = ( 0.0535714 0.4432192 0.4650805), wk = 0.0030581 k( 118) = ( 0.0446429 0.4533793 0.4517860), wk = 0.0030581 k( 119) = ( 0.0357143 0.4635395 0.4384915), wk = 0.0030581 k( 120) = ( 0.0267857 0.4736996 0.4251970), wk = 0.0030581 k( 121) = ( 0.0178571 0.4838598 0.4119026), wk = 0.0030581 k( 122) = ( 0.0089286 0.4940199 0.3986081), wk = 0.0030581 k( 123) = ( 0.0000000 0.5041801 0.3853136), wk = 0.0030581 k( 124) = ( 0.0000000 0.5041801 0.3853136), wk = 0.0030581 k( 125) = ( 0.0164222 0.5095011 0.3783510), wk = 0.0030581 k( 126) = ( 0.0328445 0.5148222 0.3713884), wk = 0.0030581 k( 127) = ( 0.0492668 0.5201433 0.3644258), wk = 0.0030581 k( 128) = ( 0.0656890 0.5254644 0.3574632), wk = 0.0030581 k( 129) = ( 0.0821113 0.5307855 0.3505006), wk = 0.0030581 k( 130) = ( 0.0985335 0.5361066 0.3435380), wk = 0.0030581 k( 131) = ( 0.1149558 0.5414277 0.3365754), wk = 0.0030581 k( 132) = ( 0.1313780 0.5467488 0.3296128), wk = 0.0030581 k( 133) = ( 0.1478003 0.5520698 0.3226502), wk = 0.0030581 k( 134) = ( 0.1642225 0.5573909 0.3156876), wk = 0.0030581 k( 135) = ( 0.1806448 0.5627120 0.3087249), wk = 0.0030581 k( 136) = ( 0.1970670 0.5680331 0.3017623), wk = 0.0030581 k( 137) = ( 0.2134893 0.5733542 0.2947997), wk = 0.0030581 k( 138) = ( 0.2299115 0.5786753 0.2878371), wk = 0.0030581 k( 139) = ( 0.2463338 0.5839964 0.2808745), wk = 0.0030581 k( 140) = ( 0.2627561 0.5893174 0.2739119), wk = 0.0030581 k( 141) = ( 0.2791783 0.5946385 0.2669493), wk = 0.0030581 k( 142) = ( 0.2956006 0.5999596 0.2599867), wk = 0.0030581 k( 143) = ( 0.3120228 0.6052807 0.2530241), wk = 0.0030581 k( 144) = ( 0.3284451 0.6106018 0.2460615), wk = 0.0030581 k( 145) = ( 0.3448673 0.6159229 0.2390989), wk = 0.0030581 k( 146) = ( 0.3448673 0.6159229 0.2390989), wk = 0.0030581 k( 147) = ( 0.3534858 0.6061156 0.2258156), wk = 0.0030581 k( 148) = ( 0.3621043 0.5963083 0.2125324), wk = 0.0030581 k( 149) = ( 0.3707228 0.5865010 0.1992491), wk = 0.0030581 k( 150) = ( 0.3793413 0.5766937 0.1859658), wk = 0.0030581 k( 151) = ( 0.3879597 0.5668864 0.1726826), wk = 0.0030581 k( 152) = ( 0.3965782 0.5570792 0.1593993), wk = 0.0030581 k( 153) = ( 0.4051967 0.5472719 0.1461160), wk = 0.0030581 k( 154) = ( 0.4138152 0.5374646 0.1328327), wk = 0.0030581 k( 155) = ( 0.4224337 0.5276573 0.1195495), wk = 0.0030581 k( 156) = ( 0.4310521 0.5178500 0.1062662), wk = 0.0030581 k( 157) = ( 0.4396706 0.5080427 0.0929829), wk = 0.0030581 k( 158) = ( 0.4482891 0.4982354 0.0796996), wk = 0.0030581 k( 159) = ( 0.4569076 0.4884281 0.0664164), wk = 0.0030581 k( 160) = ( 0.4655261 0.4786209 0.0531331), wk = 0.0030581 k( 161) = ( 0.4741445 0.4688136 0.0398498), wk = 0.0030581 k( 162) = ( 0.4827630 0.4590063 0.0265665), wk = 0.0030581 k( 163) = ( 0.4913815 0.4491990 0.0132833), wk = 0.0030581 k( 164) = ( 0.5000000 0.4393917 0.0000000), wk = 0.0030581 k( 165) = ( 0.5000000 0.4393917 0.0000000), wk = 0.0030581 k( 166) = ( 0.4857143 0.4268377 0.0000000), wk = 0.0030581 k( 167) = ( 0.4714286 0.4142836 0.0000000), wk = 0.0030581 k( 168) = ( 0.4571429 0.4017296 0.0000000), wk = 0.0030581 k( 169) = ( 0.4428571 0.3891755 0.0000000), wk = 0.0030581 k( 170) = ( 0.4285714 0.3766215 0.0000000), wk = 0.0030581 k( 171) = ( 0.4142857 0.3640674 0.0000000), wk = 0.0030581 k( 172) = ( 0.4000000 0.3515134 0.0000000), wk = 0.0030581 k( 173) = ( 0.3857143 0.3389593 0.0000000), wk = 0.0030581 k( 174) = ( 0.3714286 0.3264053 0.0000000), wk = 0.0030581 k( 175) = ( 0.3571429 0.3138512 0.0000000), wk = 0.0030581 k( 176) = ( 0.3428571 0.3012972 0.0000000), wk = 0.0030581 k( 177) = ( 0.3285714 0.2887431 0.0000000), wk = 0.0030581 k( 178) = ( 0.3142857 0.2761891 0.0000000), wk = 0.0030581 k( 179) = ( 0.3000000 0.2636350 0.0000000), wk = 0.0030581 k( 180) = ( 0.2857143 0.2510810 0.0000000), wk = 0.0030581 k( 181) = ( 0.2714286 0.2385269 0.0000000), wk = 0.0030581 k( 182) = ( 0.2571429 0.2259729 0.0000000), wk = 0.0030581 k( 183) = ( 0.2428571 0.2134188 0.0000000), wk = 0.0030581 k( 184) = ( 0.2285714 0.2008648 0.0000000), wk = 0.0030581 k( 185) = ( 0.2142857 0.1883107 0.0000000), wk = 0.0030581 k( 186) = ( 0.2000000 0.1757567 0.0000000), wk = 0.0030581 k( 187) = ( 0.1857143 0.1632026 0.0000000), wk = 0.0030581 k( 188) = ( 0.1714286 0.1506486 0.0000000), wk = 0.0030581 k( 189) = ( 0.1571429 0.1380945 0.0000000), wk = 0.0030581 k( 190) = ( 0.1428571 0.1255405 0.0000000), wk = 0.0030581 k( 191) = ( 0.1285714 0.1129864 0.0000000), wk = 0.0030581 k( 192) = ( 0.1142857 0.1004324 0.0000000), wk = 0.0030581 k( 193) = ( 0.1000000 0.0878783 0.0000000), wk = 0.0030581 k( 194) = ( 0.0857143 0.0753243 0.0000000), wk = 0.0030581 k( 195) = ( 0.0714286 0.0627702 0.0000000), wk = 0.0030581 k( 196) = ( 0.0571429 0.0502162 0.0000000), wk = 0.0030581 k( 197) = ( 0.0428571 0.0376621 0.0000000), wk = 0.0030581 k( 198) = ( 0.0285714 0.0251081 0.0000000), wk = 0.0030581 k( 199) = ( 0.0142857 0.0125540 0.0000000), wk = 0.0030581 k( 200) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 201) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 202) = ( 0.0091631 -0.0104270 0.0136437), wk = 0.0030581 k( 203) = ( 0.0183262 -0.0208541 0.0272874), wk = 0.0030581 k( 204) = ( 0.0274893 -0.0312811 0.0409311), wk = 0.0030581 k( 205) = ( 0.0366524 -0.0417081 0.0545748), wk = 0.0030581 k( 206) = ( 0.0458155 -0.0521351 0.0682184), wk = 0.0030581 k( 207) = ( 0.0549786 -0.0625622 0.0818621), wk = 0.0030581 k( 208) = ( 0.0641417 -0.0729892 0.0955058), wk = 0.0030581 k( 209) = ( 0.0733048 -0.0834162 0.1091495), wk = 0.0030581 k( 210) = ( 0.0824679 -0.0938433 0.1227932), wk = 0.0030581 k( 211) = ( 0.0916310 -0.1042703 0.1364369), wk = 0.0030581 k( 212) = ( 0.1007941 -0.1146973 0.1500806), wk = 0.0030581 k( 213) = ( 0.1099572 -0.1251243 0.1637243), wk = 0.0030581 k( 214) = ( 0.1191203 -0.1355514 0.1773680), wk = 0.0030581 k( 215) = ( 0.1282834 -0.1459784 0.1910117), wk = 0.0030581 k( 216) = ( 0.1374465 -0.1564054 0.2046554), wk = 0.0030581 k( 217) = ( 0.1466096 -0.1668324 0.2182990), wk = 0.0030581 k( 218) = ( 0.1557727 -0.1772595 0.2319427), wk = 0.0030581 k( 219) = ( 0.1649358 -0.1876865 0.2455864), wk = 0.0030581 k( 220) = ( 0.1740989 -0.1981135 0.2592301), wk = 0.0030581 k( 221) = ( 0.1832620 -0.2085405 0.2728738), wk = 0.0030581 k( 222) = ( 0.1924251 -0.2189676 0.2865175), wk = 0.0030581 k( 223) = ( 0.2015882 -0.2293946 0.3001612), wk = 0.0030581 k( 224) = ( 0.2107513 -0.2398216 0.3138049), wk = 0.0030581 k( 225) = ( 0.2199144 -0.2502487 0.3274486), wk = 0.0030581 k( 226) = ( 0.2290775 -0.2606757 0.3410922), wk = 0.0030581 k( 227) = ( 0.2382406 -0.2711027 0.3547359), wk = 0.0030581 k( 228) = ( 0.2474037 -0.2815297 0.3683796), wk = 0.0030581 k( 229) = ( 0.2565668 -0.2919568 0.3820233), wk = 0.0030581 k( 230) = ( 0.2657298 -0.3023838 0.3956670), wk = 0.0030581 k( 231) = ( 0.2748930 -0.3128108 0.4093107), wk = 0.0030581 k( 232) = ( 0.2840561 -0.3232378 0.4229544), wk = 0.0030581 k( 233) = ( 0.2932191 -0.3336649 0.4365981), wk = 0.0030581 k( 234) = ( 0.3023823 -0.3440919 0.4502418), wk = 0.0030581 k( 235) = ( 0.3115453 -0.3545189 0.4638855), wk = 0.0030581 k( 236) = ( 0.3207084 -0.3649459 0.4775291), wk = 0.0030581 k( 237) = ( 0.3298715 -0.3753730 0.4911728), wk = 0.0030581 k( 238) = ( 0.3390346 -0.3858000 0.5048165), wk = 0.0030581 k( 239) = ( 0.3481977 -0.3962270 0.5184602), wk = 0.0030581 k( 240) = ( 0.3481977 -0.3962270 0.5184602), wk = 0.0030581 k( 241) = ( 0.3554264 -0.3804442 0.5114976), wk = 0.0030581 k( 242) = ( 0.3626551 -0.3646614 0.5045350), wk = 0.0030581 k( 243) = ( 0.3698838 -0.3488786 0.4975724), wk = 0.0030581 k( 244) = ( 0.3771124 -0.3330959 0.4906098), wk = 0.0030581 k( 245) = ( 0.3843411 -0.3173131 0.4836472), wk = 0.0030581 k( 246) = ( 0.3915698 -0.3015303 0.4766846), wk = 0.0030581 k( 247) = ( 0.3987985 -0.2857475 0.4697220), wk = 0.0030581 k( 248) = ( 0.4060272 -0.2699647 0.4627594), wk = 0.0030581 k( 249) = ( 0.4132558 -0.2541819 0.4557968), wk = 0.0030581 k( 250) = ( 0.4204845 -0.2383991 0.4488342), wk = 0.0030581 k( 251) = ( 0.4277132 -0.2226163 0.4418716), wk = 0.0030581 k( 252) = ( 0.4349419 -0.2068335 0.4349090), wk = 0.0030581 k( 253) = ( 0.4421706 -0.1910507 0.4279464), wk = 0.0030581 k( 254) = ( 0.4493992 -0.1752679 0.4209838), wk = 0.0030581 k( 255) = ( 0.4566279 -0.1594851 0.4140212), wk = 0.0030581 k( 256) = ( 0.4638566 -0.1437023 0.4070586), wk = 0.0030581 k( 257) = ( 0.4710853 -0.1279195 0.4000960), wk = 0.0030581 k( 258) = ( 0.4783140 -0.1121367 0.3931333), wk = 0.0030581 k( 259) = ( 0.4855426 -0.0963540 0.3861707), wk = 0.0030581 k( 260) = ( 0.4927713 -0.0805712 0.3792081), wk = 0.0030581 k( 261) = ( 0.5000000 -0.0647884 0.3722455), wk = 0.0030581 k( 262) = ( 0.5000000 -0.0647884 0.3722455), wk = 0.0030581 k( 263) = ( 0.4910714 -0.0546282 0.3860067), wk = 0.0030581 k( 264) = ( 0.4821429 -0.0444681 0.3997679), wk = 0.0030581 k( 265) = ( 0.4732143 -0.0343079 0.4135291), wk = 0.0030581 k( 266) = ( 0.4642857 -0.0241478 0.4272903), wk = 0.0030581 k( 267) = ( 0.4553571 -0.0139876 0.4410515), wk = 0.0030581 k( 268) = ( 0.4464286 -0.0038275 0.4548127), wk = 0.0030581 k( 269) = ( 0.4375000 0.0063327 0.4685739), wk = 0.0030581 k( 270) = ( 0.4285714 0.0164928 0.4823351), wk = 0.0030581 k( 271) = ( 0.4196429 0.0266530 0.4960963), wk = 0.0030581 k( 272) = ( 0.4107143 0.0368131 0.5098575), wk = 0.0030581 k( 273) = ( 0.4017857 0.0469733 0.5236187), wk = 0.0030581 k( 274) = ( 0.3928571 0.0571334 0.5373799), wk = 0.0030581 k( 275) = ( 0.3839286 0.0672936 0.5511411), wk = 0.0030581 k( 276) = ( 0.3750000 0.0774537 0.5649023), wk = 0.0030581 k( 277) = ( 0.3660714 0.0876139 0.5786635), wk = 0.0030581 k( 278) = ( 0.3571429 0.0977740 0.5924247), wk = 0.0030581 k( 279) = ( 0.3482143 0.1079342 0.6061859), wk = 0.0030581 k( 280) = ( 0.3392857 0.1180943 0.6199471), wk = 0.0030581 k( 281) = ( 0.3303571 0.1282545 0.6337083), wk = 0.0030581 k( 282) = ( 0.3214286 0.1384146 0.6474695), wk = 0.0030581 k( 283) = ( 0.3125000 0.1485748 0.6612307), wk = 0.0030581 k( 284) = ( 0.3035714 0.1587349 0.6749919), wk = 0.0030581 k( 285) = ( 0.2946429 0.1688951 0.6887531), wk = 0.0030581 k( 286) = ( 0.2857143 0.1790552 0.7025143), wk = 0.0030581 k( 287) = ( 0.2767857 0.1892154 0.7162755), wk = 0.0030581 k( 288) = ( 0.2678571 0.1993756 0.7300367), wk = 0.0030581 k( 289) = ( 0.2589286 0.2095357 0.7437979), wk = 0.0030581 k( 290) = ( 0.2500000 0.2196958 0.7575591), wk = 0.0030581 k( 291) = ( 0.1930651 -0.2196958 0.7575591), wk = 0.0030581 k( 292) = ( 0.2016835 -0.2295031 0.7442759), wk = 0.0030581 k( 293) = ( 0.2103020 -0.2393104 0.7309926), wk = 0.0030581 k( 294) = ( 0.2189205 -0.2491177 0.7177093), wk = 0.0030581 k( 295) = ( 0.2275390 -0.2589250 0.7044260), wk = 0.0030581 k( 296) = ( 0.2361575 -0.2687323 0.6911428), wk = 0.0030581 k( 297) = ( 0.2447760 -0.2785396 0.6778595), wk = 0.0030581 k( 298) = ( 0.2533944 -0.2883469 0.6645762), wk = 0.0030581 k( 299) = ( 0.2620129 -0.2981542 0.6512930), wk = 0.0030581 k( 300) = ( 0.2706314 -0.3079614 0.6380097), wk = 0.0030581 k( 301) = ( 0.2792499 -0.3177687 0.6247264), wk = 0.0030581 k( 302) = ( 0.2878684 -0.3275760 0.6114431), wk = 0.0030581 k( 303) = ( 0.2964869 -0.3373833 0.5981599), wk = 0.0030581 k( 304) = ( 0.3051053 -0.3471906 0.5848766), wk = 0.0030581 k( 305) = ( 0.3137238 -0.3569979 0.5715933), wk = 0.0030581 k( 306) = ( 0.3223423 -0.3668052 0.5583100), wk = 0.0030581 k( 307) = ( 0.3309608 -0.3766125 0.5450268), wk = 0.0030581 k( 308) = ( 0.3395793 -0.3864198 0.5317435), wk = 0.0030581 k( 309) = ( 0.3481977 -0.3962270 0.5184602), wk = 0.0030581 k( 310) = ( 0.6518023 0.2666503 0.2260309), wk = 0.0030581 k( 311) = ( 0.6428727 0.2768116 0.2127349), wk = 0.0030581 k( 312) = ( 0.6339432 0.2869728 0.1994390), wk = 0.0030581 k( 313) = ( 0.6250136 0.2971341 0.1861431), wk = 0.0030581 k( 314) = ( 0.6160841 0.3072953 0.1728471), wk = 0.0030581 k( 315) = ( 0.6071545 0.3174566 0.1595512), wk = 0.0030581 k( 316) = ( 0.5982250 0.3276179 0.1462553), wk = 0.0030581 k( 317) = ( 0.5892955 0.3377791 0.1329593), wk = 0.0030581 k( 318) = ( 0.5803659 0.3479404 0.1196634), wk = 0.0030581 k( 319) = ( 0.5714364 0.3581016 0.1063675), wk = 0.0030581 k( 320) = ( 0.5625068 0.3682629 0.0930715), wk = 0.0030581 k( 321) = ( 0.5535773 0.3784241 0.0797756), wk = 0.0030581 k( 322) = ( 0.5446477 0.3885854 0.0664797), wk = 0.0030581 k( 323) = ( 0.5357182 0.3987467 0.0531837), wk = 0.0030581 k( 324) = ( 0.5267886 0.4089079 0.0398878), wk = 0.0030581 k( 325) = ( 0.5178591 0.4190692 0.0265919), wk = 0.0030581 k( 326) = ( 0.5089295 0.4292304 0.0132959), wk = 0.0030581 k( 327) = ( 0.5000000 0.4393917 0.0000000), wk = 0.0030581 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 2) = ( -0.0088427 0.0088427 0.0088427), wk = 0.0030581 k( 3) = ( -0.0176855 0.0176855 0.0176855), wk = 0.0030581 k( 4) = ( -0.0265283 0.0265283 0.0265283), wk = 0.0030581 k( 5) = ( -0.0353710 0.0353710 0.0353710), wk = 0.0030581 k( 6) = ( -0.0442138 0.0442138 0.0442138), wk = 0.0030581 k( 7) = ( -0.0530565 0.0530565 0.0530565), wk = 0.0030581 k( 8) = ( -0.0618993 0.0618993 0.0618993), wk = 0.0030581 k( 9) = ( -0.0707420 0.0707420 0.0707420), wk = 0.0030581 k( 10) = ( -0.0795848 0.0795848 0.0795848), wk = 0.0030581 k( 11) = ( -0.0884275 0.0884275 0.0884275), wk = 0.0030581 k( 12) = ( -0.0972703 0.0972703 0.0972703), wk = 0.0030581 k( 13) = ( -0.1061130 0.1061130 0.1061130), wk = 0.0030581 k( 14) = ( -0.1149558 0.1149558 0.1149558), wk = 0.0030581 k( 15) = ( -0.1237985 0.1237985 0.1237985), wk = 0.0030581 k( 16) = ( -0.1326413 0.1326413 0.1326413), wk = 0.0030581 k( 17) = ( -0.1414840 0.1414840 0.1414840), wk = 0.0030581 k( 18) = ( -0.1503268 0.1503268 0.1503268), wk = 0.0030581 k( 19) = ( -0.1591695 0.1591695 0.1591695), wk = 0.0030581 k( 20) = ( -0.1680123 0.1680123 0.1680123), wk = 0.0030581 k( 21) = ( -0.1768550 0.1768550 0.1768550), wk = 0.0030581 k( 22) = ( -0.1856978 0.1856978 0.1856978), wk = 0.0030581 k( 23) = ( -0.1945405 0.1945405 0.1945405), wk = 0.0030581 k( 24) = ( -0.2033833 0.2033833 0.2033833), wk = 0.0030581 k( 25) = ( -0.2122260 0.2122261 0.2122260), wk = 0.0030581 k( 26) = ( -0.2210688 0.2210688 0.2210688), wk = 0.0030581 k( 27) = ( -0.2299115 0.2299115 0.2299115), wk = 0.0030581 k( 28) = ( -0.2387543 0.2387543 0.2387543), wk = 0.0030581 k( 29) = ( -0.2475971 0.2475970 0.2475971), wk = 0.0030581 k( 30) = ( -0.2564398 0.2564398 0.2564398), wk = 0.0030581 k( 31) = ( -0.2652826 0.2652826 0.2652826), wk = 0.0030581 k( 32) = ( -0.2741253 0.2741253 0.2741253), wk = 0.0030581 k( 33) = ( -0.2829681 0.2829681 0.2829681), wk = 0.0030581 k( 34) = ( -0.2918108 0.2918108 0.2918108), wk = 0.0030581 k( 35) = ( -0.3006536 0.3006536 0.3006536), wk = 0.0030581 k( 36) = ( -0.3094963 0.3094963 0.3094963), wk = 0.0030581 k( 37) = ( -0.3183391 0.3183391 0.3183391), wk = 0.0030581 k( 38) = ( -0.3271818 0.3271818 0.3271818), wk = 0.0030581 k( 39) = ( -0.3360246 0.3360246 0.3360246), wk = 0.0030581 k( 40) = ( -0.3448673 0.3448673 0.3448673), wk = 0.0030581 k( 41) = ( -0.3448673 0.3448673 0.3448673), wk = 0.0030581 k( 42) = ( -0.3359378 0.3359378 0.3537969), wk = 0.0030581 k( 43) = ( -0.3270082 0.3270082 0.3627264), wk = 0.0030581 k( 44) = ( -0.3180787 0.3180787 0.3716560), wk = 0.0030581 k( 45) = ( -0.3091491 0.3091491 0.3805855), wk = 0.0030581 k( 46) = ( -0.3002196 0.3002196 0.3895150), wk = 0.0030581 k( 47) = ( -0.2912901 0.2912901 0.3984446), wk = 0.0030581 k( 48) = ( -0.2823605 0.2823605 0.4073741), wk = 0.0030581 k( 49) = ( -0.2734310 0.2734310 0.4163037), wk = 0.0030581 k( 50) = ( -0.2645014 0.2645014 0.4252332), wk = 0.0030581 k( 51) = ( -0.2555719 0.2555719 0.4341628), wk = 0.0030581 k( 52) = ( -0.2466423 0.2466423 0.4430923), wk = 0.0030581 k( 53) = ( -0.2377128 0.2377128 0.4520219), wk = 0.0030581 k( 54) = ( -0.2287832 0.2287832 0.4609514), wk = 0.0030581 k( 55) = ( -0.2198537 0.2198537 0.4698809), wk = 0.0030581 k( 56) = ( -0.2109242 0.2109242 0.4788105), wk = 0.0030581 k( 57) = ( -0.2019946 0.2019946 0.4877400), wk = 0.0030581 k( 58) = ( -0.1930651 0.1930651 0.4966696), wk = 0.0030581 k( 59) = ( -0.1930651 0.1930651 0.4966696), wk = 0.0030581 k( 60) = ( -0.1809985 0.1809985 0.4968777), wk = 0.0030581 k( 61) = ( -0.1689319 0.1689319 0.4970859), wk = 0.0030581 k( 62) = ( -0.1568654 0.1568654 0.4972940), wk = 0.0030581 k( 63) = ( -0.1447988 0.1447988 0.4975022), wk = 0.0030581 k( 64) = ( -0.1327322 0.1327322 0.4977103), wk = 0.0030581 k( 65) = ( -0.1206657 0.1206657 0.4979185), wk = 0.0030581 k( 66) = ( -0.1085991 0.1085991 0.4981266), wk = 0.0030581 k( 67) = ( -0.0965325 0.0965325 0.4983348), wk = 0.0030581 k( 68) = ( -0.0844660 0.0844660 0.4985429), wk = 0.0030581 k( 69) = ( -0.0723994 0.0723994 0.4987511), wk = 0.0030581 k( 70) = ( -0.0603328 0.0603328 0.4989593), wk = 0.0030581 k( 71) = ( -0.0482663 0.0482663 0.4991674), wk = 0.0030581 k( 72) = ( -0.0361997 0.0361997 0.4993755), wk = 0.0030581 k( 73) = ( -0.0241331 0.0241331 0.4995837), wk = 0.0030581 k( 74) = ( -0.0120666 0.0120666 0.4997918), wk = 0.0030581 k( 75) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030581 k( 76) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030581 k( 77) = ( 0.0138889 0.0138889 0.4861111), wk = 0.0030581 k( 78) = ( 0.0277778 0.0277778 0.4722222), wk = 0.0030581 k( 79) = ( 0.0416667 0.0416667 0.4583333), wk = 0.0030581 k( 80) = ( 0.0555556 0.0555556 0.4444444), wk = 0.0030581 k( 81) = ( 0.0694444 0.0694444 0.4305556), wk = 0.0030581 k( 82) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0030581 k( 83) = ( 0.0972222 0.0972222 0.4027778), wk = 0.0030581 k( 84) = ( 0.1111111 0.1111111 0.3888889), wk = 0.0030581 k( 85) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0030581 k( 86) = ( 0.1388889 0.1388889 0.3611111), wk = 0.0030581 k( 87) = ( 0.1527778 0.1527778 0.3472222), wk = 0.0030581 k( 88) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0030581 k( 89) = ( 0.1805556 0.1805556 0.3194444), wk = 0.0030581 k( 90) = ( 0.1944444 0.1944444 0.3055556), wk = 0.0030581 k( 91) = ( 0.2083333 0.2083333 0.2916667), wk = 0.0030581 k( 92) = ( 0.2222222 0.2222222 0.2777778), wk = 0.0030581 k( 93) = ( 0.2361111 0.2361111 0.2638889), wk = 0.0030581 k( 94) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030581 k( 95) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030581 k( 96) = ( 0.2410714 0.2589286 0.2410714), wk = 0.0030581 k( 97) = ( 0.2321429 0.2678571 0.2321429), wk = 0.0030581 k( 98) = ( 0.2232143 0.2767857 0.2232143), wk = 0.0030581 k( 99) = ( 0.2142857 0.2857143 0.2142857), wk = 0.0030581 k( 100) = ( 0.2053571 0.2946429 0.2053571), wk = 0.0030581 k( 101) = ( 0.1964286 0.3035714 0.1964286), wk = 0.0030581 k( 102) = ( 0.1875000 0.3125000 0.1875000), wk = 0.0030581 k( 103) = ( 0.1785714 0.3214286 0.1785714), wk = 0.0030581 k( 104) = ( 0.1696429 0.3303571 0.1696429), wk = 0.0030581 k( 105) = ( 0.1607143 0.3392857 0.1607143), wk = 0.0030581 k( 106) = ( 0.1517857 0.3482143 0.1517857), wk = 0.0030581 k( 107) = ( 0.1428571 0.3571429 0.1428571), wk = 0.0030581 k( 108) = ( 0.1339286 0.3660714 0.1339286), wk = 0.0030581 k( 109) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0030581 k( 110) = ( 0.1160714 0.3839286 0.1160714), wk = 0.0030581 k( 111) = ( 0.1071429 0.3928571 0.1071429), wk = 0.0030581 k( 112) = ( 0.0982143 0.4017857 0.0982143), wk = 0.0030581 k( 113) = ( 0.0892857 0.4107143 0.0892857), wk = 0.0030581 k( 114) = ( 0.0803571 0.4196429 0.0803571), wk = 0.0030581 k( 115) = ( 0.0714286 0.4285714 0.0714286), wk = 0.0030581 k( 116) = ( 0.0625000 0.4375000 0.0625000), wk = 0.0030581 k( 117) = ( 0.0535714 0.4464286 0.0535714), wk = 0.0030581 k( 118) = ( 0.0446429 0.4553571 0.0446429), wk = 0.0030581 k( 119) = ( 0.0357143 0.4642857 0.0357143), wk = 0.0030581 k( 120) = ( 0.0267857 0.4732143 0.0267857), wk = 0.0030581 k( 121) = ( 0.0178571 0.4821429 0.0178571), wk = 0.0030581 k( 122) = ( 0.0089286 0.4910714 0.0089286), wk = 0.0030581 k( 123) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0030581 k( 124) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0030581 k( 125) = ( 0.0164222 0.5073873 -0.0164223), wk = 0.0030581 k( 126) = ( 0.0328445 0.5147745 -0.0328445), wk = 0.0030581 k( 127) = ( 0.0492668 0.5221618 -0.0492668), wk = 0.0030581 k( 128) = ( 0.0656890 0.5295491 -0.0656890), wk = 0.0030581 k( 129) = ( 0.0821113 0.5369364 -0.0821113), wk = 0.0030581 k( 130) = ( 0.0985335 0.5443236 -0.0985335), wk = 0.0030581 k( 131) = ( 0.1149558 0.5517109 -0.1149558), wk = 0.0030581 k( 132) = ( 0.1313780 0.5590982 -0.1313780), wk = 0.0030581 k( 133) = ( 0.1478003 0.5664854 -0.1478003), wk = 0.0030581 k( 134) = ( 0.1642225 0.5738727 -0.1642225), wk = 0.0030581 k( 135) = ( 0.1806448 0.5812600 -0.1806448), wk = 0.0030581 k( 136) = ( 0.1970670 0.5886472 -0.1970670), wk = 0.0030581 k( 137) = ( 0.2134893 0.5960345 -0.2134893), wk = 0.0030581 k( 138) = ( 0.2299115 0.6034218 -0.2299116), wk = 0.0030581 k( 139) = ( 0.2463338 0.6108090 -0.2463338), wk = 0.0030581 k( 140) = ( 0.2627561 0.6181963 -0.2627561), wk = 0.0030581 k( 141) = ( 0.2791783 0.6255836 -0.2791783), wk = 0.0030581 k( 142) = ( 0.2956006 0.6329709 -0.2956006), wk = 0.0030581 k( 143) = ( 0.3120228 0.6403581 -0.3120228), wk = 0.0030581 k( 144) = ( 0.3284451 0.6477454 -0.3284451), wk = 0.0030581 k( 145) = ( 0.3448673 0.6551327 -0.3448673), wk = 0.0030581 k( 146) = ( 0.3448673 0.6551327 -0.3448673), wk = 0.0030581 k( 147) = ( 0.3534858 0.6465142 -0.3534858), wk = 0.0030581 k( 148) = ( 0.3621043 0.6378957 -0.3621043), wk = 0.0030581 k( 149) = ( 0.3707228 0.6292772 -0.3707228), wk = 0.0030581 k( 150) = ( 0.3793413 0.6206588 -0.3793413), wk = 0.0030581 k( 151) = ( 0.3879597 0.6120403 -0.3879597), wk = 0.0030581 k( 152) = ( 0.3965782 0.6034218 -0.3965782), wk = 0.0030581 k( 153) = ( 0.4051967 0.5948033 -0.4051967), wk = 0.0030581 k( 154) = ( 0.4138152 0.5861848 -0.4138152), wk = 0.0030581 k( 155) = ( 0.4224337 0.5775663 -0.4224337), wk = 0.0030581 k( 156) = ( 0.4310521 0.5689479 -0.4310521), wk = 0.0030581 k( 157) = ( 0.4396706 0.5603294 -0.4396706), wk = 0.0030581 k( 158) = ( 0.4482891 0.5517109 -0.4482891), wk = 0.0030581 k( 159) = ( 0.4569076 0.5430924 -0.4569076), wk = 0.0030581 k( 160) = ( 0.4655261 0.5344739 -0.4655261), wk = 0.0030581 k( 161) = ( 0.4741445 0.5258555 -0.4741445), wk = 0.0030581 k( 162) = ( 0.4827630 0.5172370 -0.4827630), wk = 0.0030581 k( 163) = ( 0.4913815 0.5086185 -0.4913815), wk = 0.0030581 k( 164) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030581 k( 165) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030581 k( 166) = ( 0.4857143 0.4857143 -0.4857143), wk = 0.0030581 k( 167) = ( 0.4714286 0.4714286 -0.4714286), wk = 0.0030581 k( 168) = ( 0.4571429 0.4571429 -0.4571429), wk = 0.0030581 k( 169) = ( 0.4428571 0.4428571 -0.4428571), wk = 0.0030581 k( 170) = ( 0.4285714 0.4285714 -0.4285714), wk = 0.0030581 k( 171) = ( 0.4142857 0.4142857 -0.4142857), wk = 0.0030581 k( 172) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0030581 k( 173) = ( 0.3857143 0.3857143 -0.3857143), wk = 0.0030581 k( 174) = ( 0.3714286 0.3714286 -0.3714286), wk = 0.0030581 k( 175) = ( 0.3571429 0.3571429 -0.3571429), wk = 0.0030581 k( 176) = ( 0.3428571 0.3428571 -0.3428571), wk = 0.0030581 k( 177) = ( 0.3285714 0.3285714 -0.3285714), wk = 0.0030581 k( 178) = ( 0.3142857 0.3142857 -0.3142857), wk = 0.0030581 k( 179) = ( 0.3000000 0.3000000 -0.3000000), wk = 0.0030581 k( 180) = ( 0.2857143 0.2857143 -0.2857143), wk = 0.0030581 k( 181) = ( 0.2714286 0.2714286 -0.2714286), wk = 0.0030581 k( 182) = ( 0.2571429 0.2571429 -0.2571429), wk = 0.0030581 k( 183) = ( 0.2428571 0.2428571 -0.2428571), wk = 0.0030581 k( 184) = ( 0.2285714 0.2285714 -0.2285714), wk = 0.0030581 k( 185) = ( 0.2142857 0.2142857 -0.2142857), wk = 0.0030581 k( 186) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0030581 k( 187) = ( 0.1857143 0.1857143 -0.1857143), wk = 0.0030581 k( 188) = ( 0.1714286 0.1714286 -0.1714286), wk = 0.0030581 k( 189) = ( 0.1571429 0.1571429 -0.1571429), wk = 0.0030581 k( 190) = ( 0.1428571 0.1428571 -0.1428571), wk = 0.0030581 k( 191) = ( 0.1285714 0.1285714 -0.1285714), wk = 0.0030581 k( 192) = ( 0.1142857 0.1142857 -0.1142857), wk = 0.0030581 k( 193) = ( 0.1000000 0.1000000 -0.1000000), wk = 0.0030581 k( 194) = ( 0.0857143 0.0857143 -0.0857143), wk = 0.0030581 k( 195) = ( 0.0714286 0.0714286 -0.0714286), wk = 0.0030581 k( 196) = ( 0.0571429 0.0571429 -0.0571429), wk = 0.0030581 k( 197) = ( 0.0428571 0.0428571 -0.0428571), wk = 0.0030581 k( 198) = ( 0.0285714 0.0285714 -0.0285714), wk = 0.0030581 k( 199) = ( 0.0142857 0.0142857 -0.0142857), wk = 0.0030581 k( 200) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 201) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 202) = ( 0.0091631 -0.0091631 0.0091631), wk = 0.0030581 k( 203) = ( 0.0183262 -0.0183262 0.0183262), wk = 0.0030581 k( 204) = ( 0.0274893 -0.0274893 0.0274893), wk = 0.0030581 k( 205) = ( 0.0366524 -0.0366524 0.0366524), wk = 0.0030581 k( 206) = ( 0.0458155 -0.0458155 0.0458155), wk = 0.0030581 k( 207) = ( 0.0549786 -0.0549786 0.0549786), wk = 0.0030581 k( 208) = ( 0.0641417 -0.0641417 0.0641417), wk = 0.0030581 k( 209) = ( 0.0733048 -0.0733048 0.0733048), wk = 0.0030581 k( 210) = ( 0.0824679 -0.0824679 0.0824679), wk = 0.0030581 k( 211) = ( 0.0916310 -0.0916310 0.0916310), wk = 0.0030581 k( 212) = ( 0.1007941 -0.1007941 0.1007941), wk = 0.0030581 k( 213) = ( 0.1099572 -0.1099572 0.1099572), wk = 0.0030581 k( 214) = ( 0.1191203 -0.1191203 0.1191203), wk = 0.0030581 k( 215) = ( 0.1282834 -0.1282834 0.1282834), wk = 0.0030581 k( 216) = ( 0.1374465 -0.1374465 0.1374465), wk = 0.0030581 k( 217) = ( 0.1466096 -0.1466096 0.1466096), wk = 0.0030581 k( 218) = ( 0.1557727 -0.1557727 0.1557727), wk = 0.0030581 k( 219) = ( 0.1649358 -0.1649358 0.1649358), wk = 0.0030581 k( 220) = ( 0.1740989 -0.1740989 0.1740989), wk = 0.0030581 k( 221) = ( 0.1832620 -0.1832620 0.1832620), wk = 0.0030581 k( 222) = ( 0.1924251 -0.1924251 0.1924251), wk = 0.0030581 k( 223) = ( 0.2015882 -0.2015882 0.2015882), wk = 0.0030581 k( 224) = ( 0.2107513 -0.2107513 0.2107513), wk = 0.0030581 k( 225) = ( 0.2199144 -0.2199144 0.2199144), wk = 0.0030581 k( 226) = ( 0.2290775 -0.2290775 0.2290775), wk = 0.0030581 k( 227) = ( 0.2382406 -0.2382406 0.2382406), wk = 0.0030581 k( 228) = ( 0.2474037 -0.2474037 0.2474037), wk = 0.0030581 k( 229) = ( 0.2565668 -0.2565668 0.2565667), wk = 0.0030581 k( 230) = ( 0.2657298 -0.2657298 0.2657298), wk = 0.0030581 k( 231) = ( 0.2748930 -0.2748930 0.2748930), wk = 0.0030581 k( 232) = ( 0.2840561 -0.2840561 0.2840560), wk = 0.0030581 k( 233) = ( 0.2932191 -0.2932192 0.2932191), wk = 0.0030581 k( 234) = ( 0.3023823 -0.3023823 0.3023822), wk = 0.0030581 k( 235) = ( 0.3115453 -0.3115453 0.3115453), wk = 0.0030581 k( 236) = ( 0.3207084 -0.3207084 0.3207084), wk = 0.0030581 k( 237) = ( 0.3298715 -0.3298715 0.3298715), wk = 0.0030581 k( 238) = ( 0.3390346 -0.3390346 0.3390346), wk = 0.0030581 k( 239) = ( 0.3481977 -0.3481977 0.3481977), wk = 0.0030581 k( 240) = ( 0.3481977 -0.3481977 0.3481977), wk = 0.0030581 k( 241) = ( 0.3554264 -0.3316169 0.3316169), wk = 0.0030581 k( 242) = ( 0.3626551 -0.3150361 0.3150361), wk = 0.0030581 k( 243) = ( 0.3698838 -0.2984552 0.2984552), wk = 0.0030581 k( 244) = ( 0.3771124 -0.2818744 0.2818744), wk = 0.0030581 k( 245) = ( 0.3843411 -0.2652935 0.2652935), wk = 0.0030581 k( 246) = ( 0.3915698 -0.2487127 0.2487127), wk = 0.0030581 k( 247) = ( 0.3987985 -0.2321318 0.2321318), wk = 0.0030581 k( 248) = ( 0.4060272 -0.2155510 0.2155510), wk = 0.0030581 k( 249) = ( 0.4132558 -0.1989701 0.1989701), wk = 0.0030581 k( 250) = ( 0.4204845 -0.1823893 0.1823893), wk = 0.0030581 k( 251) = ( 0.4277132 -0.1658084 0.1658084), wk = 0.0030581 k( 252) = ( 0.4349419 -0.1492276 0.1492276), wk = 0.0030581 k( 253) = ( 0.4421706 -0.1326468 0.1326468), wk = 0.0030581 k( 254) = ( 0.4493992 -0.1160659 0.1160659), wk = 0.0030581 k( 255) = ( 0.4566279 -0.0994851 0.0994851), wk = 0.0030581 k( 256) = ( 0.4638566 -0.0829042 0.0829042), wk = 0.0030581 k( 257) = ( 0.4710853 -0.0663234 0.0663234), wk = 0.0030581 k( 258) = ( 0.4783140 -0.0497425 0.0497425), wk = 0.0030581 k( 259) = ( 0.4855426 -0.0331617 0.0331617), wk = 0.0030581 k( 260) = ( 0.4927713 -0.0165808 0.0165808), wk = 0.0030581 k( 261) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0030581 k( 262) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0030581 k( 263) = ( 0.4910714 0.0089286 0.0089286), wk = 0.0030581 k( 264) = ( 0.4821429 0.0178571 0.0178571), wk = 0.0030581 k( 265) = ( 0.4732143 0.0267857 0.0267857), wk = 0.0030581 k( 266) = ( 0.4642857 0.0357143 0.0357143), wk = 0.0030581 k( 267) = ( 0.4553571 0.0446429 0.0446429), wk = 0.0030581 k( 268) = ( 0.4464286 0.0535714 0.0535714), wk = 0.0030581 k( 269) = ( 0.4375000 0.0625000 0.0625000), wk = 0.0030581 k( 270) = ( 0.4285714 0.0714286 0.0714286), wk = 0.0030581 k( 271) = ( 0.4196429 0.0803571 0.0803571), wk = 0.0030581 k( 272) = ( 0.4107143 0.0892857 0.0892857), wk = 0.0030581 k( 273) = ( 0.4017857 0.0982143 0.0982143), wk = 0.0030581 k( 274) = ( 0.3928571 0.1071429 0.1071429), wk = 0.0030581 k( 275) = ( 0.3839286 0.1160714 0.1160714), wk = 0.0030581 k( 276) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0030581 k( 277) = ( 0.3660714 0.1339286 0.1339286), wk = 0.0030581 k( 278) = ( 0.3571429 0.1428571 0.1428571), wk = 0.0030581 k( 279) = ( 0.3482143 0.1517857 0.1517857), wk = 0.0030581 k( 280) = ( 0.3392857 0.1607143 0.1607143), wk = 0.0030581 k( 281) = ( 0.3303571 0.1696429 0.1696429), wk = 0.0030581 k( 282) = ( 0.3214286 0.1785714 0.1785714), wk = 0.0030581 k( 283) = ( 0.3125000 0.1875000 0.1875000), wk = 0.0030581 k( 284) = ( 0.3035714 0.1964286 0.1964286), wk = 0.0030581 k( 285) = ( 0.2946429 0.2053571 0.2053571), wk = 0.0030581 k( 286) = ( 0.2857143 0.2142857 0.2142857), wk = 0.0030581 k( 287) = ( 0.2767857 0.2232143 0.2232143), wk = 0.0030581 k( 288) = ( 0.2678571 0.2321429 0.2321429), wk = 0.0030581 k( 289) = ( 0.2589286 0.2410714 0.2410714), wk = 0.0030581 k( 290) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030581 k( 291) = ( 0.1930651 -0.1930651 0.5033304), wk = 0.0030581 k( 292) = ( 0.2016835 -0.2016836 0.4947119), wk = 0.0030581 k( 293) = ( 0.2103020 -0.2103020 0.4860934), wk = 0.0030581 k( 294) = ( 0.2189205 -0.2189205 0.4774750), wk = 0.0030581 k( 295) = ( 0.2275390 -0.2275390 0.4688565), wk = 0.0030581 k( 296) = ( 0.2361575 -0.2361575 0.4602380), wk = 0.0030581 k( 297) = ( 0.2447760 -0.2447760 0.4516195), wk = 0.0030581 k( 298) = ( 0.2533944 -0.2533944 0.4430010), wk = 0.0030581 k( 299) = ( 0.2620129 -0.2620129 0.4343826), wk = 0.0030581 k( 300) = ( 0.2706314 -0.2706314 0.4257641), wk = 0.0030581 k( 301) = ( 0.2792499 -0.2792499 0.4171456), wk = 0.0030581 k( 302) = ( 0.2878684 -0.2878684 0.4085271), wk = 0.0030581 k( 303) = ( 0.2964869 -0.2964868 0.3999086), wk = 0.0030581 k( 304) = ( 0.3051053 -0.3051053 0.3912902), wk = 0.0030581 k( 305) = ( 0.3137238 -0.3137238 0.3826717), wk = 0.0030581 k( 306) = ( 0.3223423 -0.3223423 0.3740532), wk = 0.0030581 k( 307) = ( 0.3309608 -0.3309608 0.3654347), wk = 0.0030581 k( 308) = ( 0.3395793 -0.3395793 0.3568162), wk = 0.0030581 k( 309) = ( 0.3481977 -0.3481977 0.3481977), wk = 0.0030581 k( 310) = ( 0.6518023 0.3481977 -0.3481977), wk = 0.0030581 k( 311) = ( 0.6428727 0.3571273 -0.3571273), wk = 0.0030581 k( 312) = ( 0.6339432 0.3660568 -0.3660568), wk = 0.0030581 k( 313) = ( 0.6250136 0.3749864 -0.3749864), wk = 0.0030581 k( 314) = ( 0.6160841 0.3839159 -0.3839159), wk = 0.0030581 k( 315) = ( 0.6071545 0.3928455 -0.3928455), wk = 0.0030581 k( 316) = ( 0.5982250 0.4017750 -0.4017750), wk = 0.0030581 k( 317) = ( 0.5892955 0.4107046 -0.4107045), wk = 0.0030581 k( 318) = ( 0.5803659 0.4196341 -0.4196341), wk = 0.0030581 k( 319) = ( 0.5714364 0.4285636 -0.4285636), wk = 0.0030581 k( 320) = ( 0.5625068 0.4374932 -0.4374932), wk = 0.0030581 k( 321) = ( 0.5535773 0.4464227 -0.4464227), wk = 0.0030581 k( 322) = ( 0.5446477 0.4553523 -0.4553523), wk = 0.0030581 k( 323) = ( 0.5357182 0.4642818 -0.4642818), wk = 0.0030581 k( 324) = ( 0.5267886 0.4732114 -0.4732114), wk = 0.0030581 k( 325) = ( 0.5178591 0.4821409 -0.4821409), wk = 0.0030581 k( 326) = ( 0.5089295 0.4910705 -0.4910705), wk = 0.0030581 k( 327) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030581 Dense grid: 41905 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 34559 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 184, 40) NL pseudopotentials 0.29 Mb ( 92, 204) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 875) G-vector shells 0.01 Mb ( 821) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.45 Mb ( 184, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.25 Mb ( 204, 2, 40) The potential is recalculated from file : ./AlPS4.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 44.5 secs Computing kpt #: 2 total cpu time spent up to now is 46.3 secs Computing kpt #: 3 total cpu time spent up to now is 48.1 secs Computing kpt #: 4 total cpu time spent up to now is 49.9 secs Computing kpt #: 5 total cpu time spent up to now is 51.7 secs Computing kpt #: 6 total cpu time spent up to now is 53.7 secs Computing kpt #: 7 total cpu time spent up to now is 55.6 secs Computing kpt #: 8 total cpu time spent up to now is 57.6 secs Computing kpt #: 9 total cpu time spent up to now is 59.5 secs Computing kpt #: 10 total cpu time spent up to now is 61.4 secs Computing kpt #: 11 total cpu time spent up to now is 63.4 secs Computing kpt #: 12 total cpu time spent up to now is 65.4 secs Computing kpt #: 13 total cpu time spent up to now is 67.3 secs Computing kpt #: 14 total cpu time spent up to now is 69.4 secs Computing kpt #: 15 total cpu time spent up to now is 71.2 secs Computing kpt #: 16 total cpu time spent up to now is 72.9 secs Computing kpt #: 17 total cpu time spent up to now is 74.5 secs Computing kpt #: 18 total cpu time spent up to now is 75.9 secs Computing kpt #: 19 total cpu time spent up to now is 77.4 secs Computing kpt #: 20 total cpu time spent up to now is 78.9 secs Computing kpt #: 21 total cpu time spent up to now is 80.6 secs Computing kpt #: 22 total cpu time spent up to now is 82.3 secs Computing kpt #: 23 total cpu time spent up to now is 83.7 secs Computing kpt #: 24 total cpu time spent up to now is 85.0 secs Computing kpt #: 25 total cpu time spent up to now is 86.3 secs Computing kpt #: 26 total cpu time spent up to now is 87.7 secs Computing kpt #: 27 total cpu time spent up to now is 89.1 secs Computing kpt #: 28 total cpu time spent up to now is 90.5 secs Computing kpt #: 29 total cpu time spent up to now is 91.9 secs Computing kpt #: 30 total cpu time spent up to now is 93.4 secs Computing kpt #: 31 total cpu time spent up to now is 95.4 secs Computing kpt #: 32 total cpu time spent up to now is 97.3 secs Computing kpt #: 33 total cpu time spent up to now is 99.0 secs Computing kpt #: 34 total cpu time spent up to now is 100.8 secs Computing kpt #: 35 total cpu time spent up to now is 102.7 secs Computing kpt #: 36 total cpu time spent up to now is 104.4 secs Computing kpt #: 37 total cpu time spent up to now is 105.9 secs Computing kpt #: 38 total cpu time spent up to now is 107.3 secs Computing kpt #: 39 total cpu time spent up to now is 108.8 secs Computing kpt #: 40 total cpu time spent up to now is 110.2 secs Computing kpt #: 41 total cpu time spent up to now is 111.7 secs Computing kpt #: 42 total cpu time spent up to now is 113.1 secs Computing kpt #: 43 total cpu time spent up to now is 114.5 secs Computing kpt #: 44 total cpu time spent up to now is 116.2 secs Computing kpt #: 45 total cpu time spent up to now is 117.6 secs Computing kpt #: 46 total cpu time spent up to now is 119.0 secs Computing kpt #: 47 total cpu time spent up to now is 120.5 secs Computing kpt #: 48 total cpu time spent up to now is 121.9 secs Computing kpt #: 49 total cpu time spent up to now is 123.3 secs Computing kpt #: 50 total cpu time spent up to now is 124.7 secs Computing kpt #: 51 total cpu time spent up to now is 126.7 secs Computing kpt #: 52 total cpu time spent up to now is 128.1 secs Computing kpt #: 53 total cpu time spent up to now is 129.6 secs Computing kpt #: 54 total cpu time spent up to now is 131.0 secs Computing kpt #: 55 total cpu time spent up to now is 132.4 secs Computing kpt #: 56 total cpu time spent up to now is 133.9 secs Computing kpt #: 57 total cpu time spent up to now is 135.3 secs Computing kpt #: 58 total cpu time spent up to now is 136.7 secs Computing kpt #: 59 total cpu time spent up to now is 138.1 secs Computing kpt #: 60 total cpu time spent up to now is 139.6 secs Computing kpt #: 61 total cpu time spent up to now is 141.1 secs Computing kpt #: 62 total cpu time spent up to now is 142.5 secs Computing kpt #: 63 total cpu time spent up to now is 143.8 secs Computing kpt #: 64 total cpu time spent up to now is 145.2 secs Computing kpt #: 65 total cpu time spent up to now is 146.5 secs Computing kpt #: 66 total cpu time spent up to now is 147.8 secs Computing kpt #: 67 total cpu time spent up to now is 149.4 secs Computing kpt #: 68 total cpu time spent up to now is 150.9 secs Computing kpt #: 69 total cpu time spent up to now is 152.3 secs Computing kpt #: 70 total cpu time spent up to now is 153.7 secs Computing kpt #: 71 total cpu time spent up to now is 155.2 secs Computing kpt #: 72 total cpu time spent up to now is 156.6 secs Computing kpt #: 73 total cpu time spent up to now is 158.1 secs Computing kpt #: 74 total cpu time spent up to now is 159.3 secs Computing kpt #: 75 total cpu time spent up to now is 160.6 secs Computing kpt #: 76 total cpu time spent up to now is 161.9 secs Computing kpt #: 77 total cpu time spent up to now is 163.3 secs Computing kpt #: 78 total cpu time spent up to now is 164.8 secs Computing kpt #: 79 total cpu time spent up to now is 166.3 secs Computing kpt #: 80 total cpu time spent up to now is 167.5 secs Computing kpt #: 81 total cpu time spent up to now is 168.8 secs Computing kpt #: 82 total cpu time spent up to now is 170.3 secs Computing kpt #: 83 total cpu time spent up to now is 171.6 secs Computing kpt #: 84 total cpu time spent up to now is 172.9 secs Computing kpt #: 85 total cpu time spent up to now is 174.2 secs Computing kpt #: 86 total cpu time spent up to now is 175.5 secs Computing kpt #: 87 total cpu time spent up to now is 176.8 secs Computing kpt #: 88 total cpu time spent up to now is 178.1 secs Computing kpt #: 89 total cpu time spent up to now is 179.6 secs Computing kpt #: 90 total cpu time spent up to now is 181.0 secs Computing kpt #: 91 total cpu time spent up to now is 182.6 secs Computing kpt #: 92 total cpu time spent up to now is 184.1 secs Computing kpt #: 93 total cpu time spent up to now is 185.5 secs Computing kpt #: 94 total cpu time spent up to now is 187.5 secs Computing kpt #: 95 total cpu time spent up to now is 189.1 secs Computing kpt #: 96 total cpu time spent up to now is 190.7 secs Computing kpt #: 97 total cpu time spent up to now is 192.1 secs Computing kpt #: 98 total cpu time spent up to now is 193.6 secs Computing kpt #: 99 total cpu time spent up to now is 195.1 secs Computing kpt #: 100 total cpu time spent up to now is 196.4 secs Computing kpt #: 101 total cpu time spent up to now is 197.8 secs Computing kpt #: 102 total cpu time spent up to now is 199.3 secs Computing kpt #: 103 total cpu time spent up to now is 200.8 secs Computing kpt #: 104 total cpu time spent up to now is 202.4 secs Computing kpt #: 105 total cpu time spent up to now is 204.1 secs Computing kpt #: 106 total cpu time spent up to now is 205.7 secs Computing kpt #: 107 total cpu time spent up to now is 207.6 secs Computing kpt #: 108 total cpu time spent up to now is 208.9 secs Computing kpt #: 109 total cpu time spent up to now is 210.4 secs Computing kpt #: 110 total cpu time spent up to now is 211.9 secs Computing kpt #: 111 total cpu time spent up to now is 213.4 secs Computing kpt #: 112 total cpu time spent up to now is 214.9 secs Computing kpt #: 113 total cpu time spent up to now is 216.2 secs Computing kpt #: 114 total cpu time spent up to now is 217.5 secs Computing kpt #: 115 total cpu time spent up to now is 219.0 secs Computing kpt #: 116 total cpu time spent up to now is 220.3 secs Computing kpt #: 117 total cpu time spent up to now is 221.6 secs Computing kpt #: 118 total cpu time spent up to now is 223.0 secs Computing kpt #: 119 total cpu time spent up to now is 224.5 secs Computing kpt #: 120 total cpu time spent up to now is 225.9 secs Computing kpt #: 121 total cpu time spent up to now is 227.3 secs Computing kpt #: 122 total cpu time spent up to now is 228.6 secs Computing kpt #: 123 total cpu time spent up to now is 229.9 secs Computing kpt #: 124 total cpu time spent up to now is 231.2 secs Computing kpt #: 125 total cpu time spent up to now is 232.6 secs Computing kpt #: 126 total cpu time spent up to now is 234.3 secs Computing kpt #: 127 total cpu time spent up to now is 235.7 secs Computing kpt #: 128 total cpu time spent up to now is 237.0 secs Computing kpt #: 129 total cpu time spent up to now is 238.4 secs Computing kpt #: 130 total cpu time spent up to now is 239.9 secs Computing kpt #: 131 total cpu time spent up to now is 241.2 secs Computing kpt #: 132 total cpu time spent up to now is 242.6 secs Computing kpt #: 133 total cpu time spent up to now is 244.0 secs Computing kpt #: 134 total cpu time spent up to now is 245.5 secs Computing kpt #: 135 total cpu time spent up to now is 246.9 secs Computing kpt #: 136 total cpu time spent up to now is 248.3 secs Computing kpt #: 137 total cpu time spent up to now is 249.8 secs Computing kpt #: 138 total cpu time spent up to now is 251.4 secs Computing kpt #: 139 total cpu time spent up to now is 252.8 secs Computing kpt #: 140 total cpu time spent up to now is 254.3 secs Computing kpt #: 141 total cpu time spent up to now is 255.8 secs Computing kpt #: 142 total cpu time spent up to now is 257.2 secs Computing kpt #: 143 total cpu time spent up to now is 258.9 secs Computing kpt #: 144 total cpu time spent up to now is 260.3 secs Computing kpt #: 145 total cpu time spent up to now is 261.7 secs Computing kpt #: 146 total cpu time spent up to now is 263.2 secs Computing kpt #: 147 total cpu time spent up to now is 264.7 secs Computing kpt #: 148 total cpu time spent up to now is 266.1 secs Computing kpt #: 149 total cpu time spent up to now is 267.5 secs Computing kpt #: 150 total cpu time spent up to now is 269.0 secs Computing kpt #: 151 total cpu time spent up to now is 270.6 secs Computing kpt #: 152 total cpu time spent up to now is 272.1 secs Computing kpt #: 153 total cpu time spent up to now is 273.9 secs Computing kpt #: 154 total cpu time spent up to now is 275.5 secs Computing kpt #: 155 total cpu time spent up to now is 277.1 secs Computing kpt #: 156 total cpu time spent up to now is 278.9 secs Computing kpt #: 157 total cpu time spent up to now is 280.7 secs Computing kpt #: 158 total cpu time spent up to now is 282.5 secs Computing kpt #: 159 total cpu time spent up to now is 284.3 secs Computing kpt #: 160 total cpu time spent up to now is 286.2 secs Computing kpt #: 161 total cpu time spent up to now is 288.9 secs Computing kpt #: 162 total cpu time spent up to now is 291.2 secs Computing kpt #: 163 total cpu time spent up to now is 293.4 secs Computing kpt #: 164 total cpu time spent up to now is 295.2 secs Computing kpt #: 165 total cpu time spent up to now is 296.8 secs Computing kpt #: 166 total cpu time spent up to now is 298.6 secs Computing kpt #: 167 total cpu time spent up to now is 300.5 secs Computing kpt #: 168 total cpu time spent up to now is 302.3 secs Computing kpt #: 169 total cpu time spent up to now is 303.9 secs Computing kpt #: 170 total cpu time spent up to now is 305.6 secs Computing kpt #: 171 total cpu time spent up to now is 307.3 secs Computing kpt #: 172 total cpu time spent up to now is 309.0 secs Computing kpt #: 173 total cpu time spent up to now is 310.9 secs Computing kpt #: 174 total cpu time spent up to now is 312.5 secs Computing kpt #: 175 total cpu time spent up to now is 314.5 secs Computing kpt #: 176 total cpu time spent up to now is 316.2 secs Computing kpt #: 177 total cpu time spent up to now is 318.0 secs Computing kpt #: 178 total cpu time spent up to now is 319.6 secs Computing kpt #: 179 total cpu time spent up to now is 321.8 secs Computing kpt #: 180 total cpu time spent up to now is 323.5 secs Computing kpt #: 181 total cpu time spent up to now is 325.6 secs Computing kpt #: 182 total cpu time spent up to now is 327.8 secs Computing kpt #: 183 total cpu time spent up to now is 329.8 secs Computing kpt #: 184 total cpu time spent up to now is 331.5 secs Computing kpt #: 185 total cpu time spent up to now is 333.2 secs Computing kpt #: 186 total cpu time spent up to now is 335.0 secs Computing kpt #: 187 total cpu time spent up to now is 336.7 secs Computing kpt #: 188 total cpu time spent up to now is 338.4 secs Computing kpt #: 189 total cpu time spent up to now is 340.0 secs Computing kpt #: 190 total cpu time spent up to now is 341.7 secs Computing kpt #: 191 total cpu time spent up to now is 343.3 secs Computing kpt #: 192 total cpu time spent up to now is 345.3 secs Computing kpt #: 193 total cpu time spent up to now is 347.2 secs Computing kpt #: 194 total cpu time spent up to now is 349.0 secs Computing kpt #: 195 total cpu time spent up to now is 350.9 secs Computing kpt #: 196 total cpu time spent up to now is 352.7 secs Computing kpt #: 197 total cpu time spent up to now is 354.4 secs Computing kpt #: 198 total cpu time spent up to now is 356.2 secs Computing kpt #: 199 total cpu time spent up to now is 358.2 secs Computing kpt #: 200 total cpu time spent up to now is 360.1 secs Computing kpt #: 201 total cpu time spent up to now is 361.9 secs Computing kpt #: 202 total cpu time spent up to now is 363.6 secs Computing kpt #: 203 total cpu time spent up to now is 365.4 secs Computing kpt #: 204 total cpu time spent up to now is 367.4 secs Computing kpt #: 205 total cpu time spent up to now is 369.2 secs Computing kpt #: 206 total cpu time spent up to now is 370.9 secs Computing kpt #: 207 total cpu time spent up to now is 372.9 secs Computing kpt #: 208 total cpu time spent up to now is 375.8 secs Computing kpt #: 209 total cpu time spent up to now is 377.7 secs Computing kpt #: 210 total cpu time spent up to now is 379.6 secs Computing kpt #: 211 total cpu time spent up to now is 381.4 secs Computing kpt #: 212 total cpu time spent up to now is 383.4 secs Computing kpt #: 213 total cpu time spent up to now is 385.3 secs Computing kpt #: 214 total cpu time spent up to now is 387.2 secs Computing kpt #: 215 total cpu time spent up to now is 389.2 secs Computing kpt #: 216 total cpu time spent up to now is 391.1 secs Computing kpt #: 217 total cpu time spent up to now is 393.2 secs Computing kpt #: 218 total cpu time spent up to now is 395.6 secs Computing kpt #: 219 total cpu time spent up to now is 398.0 secs Computing kpt #: 220 total cpu time spent up to now is 399.9 secs Computing kpt #: 221 total cpu time spent up to now is 401.6 secs Computing kpt #: 222 total cpu time spent up to now is 403.3 secs Computing kpt #: 223 total cpu time spent up to now is 405.0 secs Computing kpt #: 224 total cpu time spent up to now is 406.7 secs Computing kpt #: 225 total cpu time spent up to now is 408.3 secs Computing kpt #: 226 total cpu time spent up to now is 409.9 secs Computing kpt #: 227 total cpu time spent up to now is 411.5 secs Computing kpt #: 228 total cpu time spent up to now is 413.2 secs Computing kpt #: 229 total cpu time spent up to now is 414.9 secs Computing kpt #: 230 total cpu time spent up to now is 416.5 secs Computing kpt #: 231 total cpu time spent up to now is 418.0 secs Computing kpt #: 232 total cpu time spent up to now is 419.5 secs Computing kpt #: 233 total cpu time spent up to now is 421.0 secs Computing kpt #: 234 total cpu time spent up to now is 422.6 secs Computing kpt #: 235 total cpu time spent up to now is 424.3 secs Computing kpt #: 236 total cpu time spent up to now is 426.0 secs Computing kpt #: 237 total cpu time spent up to now is 427.7 secs Computing kpt #: 238 total cpu time spent up to now is 429.3 secs Computing kpt #: 239 total cpu time spent up to now is 430.9 secs Computing kpt #: 240 total cpu time spent up to now is 432.5 secs Computing kpt #: 241 total cpu time spent up to now is 434.0 secs Computing kpt #: 242 total cpu time spent up to now is 435.8 secs Computing kpt #: 243 total cpu time spent up to now is 437.3 secs Computing kpt #: 244 total cpu time spent up to now is 439.0 secs Computing kpt #: 245 total cpu time spent up to now is 440.8 secs Computing kpt #: 246 total cpu time spent up to now is 442.4 secs Computing kpt #: 247 total cpu time spent up to now is 444.2 secs Computing kpt #: 248 total cpu time spent up to now is 445.8 secs Computing kpt #: 249 total cpu time spent up to now is 447.3 secs Computing kpt #: 250 total cpu time spent up to now is 449.1 secs Computing kpt #: 251 total cpu time spent up to now is 450.6 secs Computing kpt #: 252 total cpu time spent up to now is 452.1 secs Computing kpt #: 253 total cpu time spent up to now is 453.8 secs Computing kpt #: 254 total cpu time spent up to now is 455.4 secs Computing kpt #: 255 total cpu time spent up to now is 457.1 secs Computing kpt #: 256 total cpu time spent up to now is 458.9 secs Computing kpt #: 257 total cpu time spent up to now is 460.7 secs Computing kpt #: 258 total cpu time spent up to now is 462.3 secs Computing kpt #: 259 total cpu time spent up to now is 463.8 secs Computing kpt #: 260 total cpu time spent up to now is 465.3 secs Computing kpt #: 261 total cpu time spent up to now is 467.0 secs Computing kpt #: 262 total cpu time spent up to now is 468.7 secs Computing kpt #: 263 total cpu time spent up to now is 470.2 secs Computing kpt #: 264 total cpu time spent up to now is 471.7 secs Computing kpt #: 265 total cpu time spent up to now is 473.2 secs Computing kpt #: 266 total cpu time spent up to now is 474.8 secs Computing kpt #: 267 total cpu time spent up to now is 476.4 secs Computing kpt #: 268 total cpu time spent up to now is 477.9 secs Computing kpt #: 269 total cpu time spent up to now is 479.4 secs Computing kpt #: 270 total cpu time spent up to now is 480.9 secs Computing kpt #: 271 total cpu time spent up to now is 482.4 secs Computing kpt #: 272 total cpu time spent up to now is 483.9 secs Computing kpt #: 273 total cpu time spent up to now is 485.4 secs Computing kpt #: 274 total cpu time spent up to now is 487.7 secs Computing kpt #: 275 total cpu time spent up to now is 490.0 secs Computing kpt #: 276 total cpu time spent up to now is 492.4 secs Computing kpt #: 277 total cpu time spent up to now is 494.0 secs Computing kpt #: 278 total cpu time spent up to now is 495.3 secs Computing kpt #: 279 total cpu time spent up to now is 496.8 secs Computing kpt #: 280 total cpu time spent up to now is 498.2 secs Computing kpt #: 281 total cpu time spent up to now is 499.5 secs Computing kpt #: 282 total cpu time spent up to now is 501.0 secs Computing kpt #: 283 total cpu time spent up to now is 502.3 secs Computing kpt #: 284 total cpu time spent up to now is 503.7 secs Computing kpt #: 285 total cpu time spent up to now is 505.2 secs Computing kpt #: 286 total cpu time spent up to now is 506.6 secs Computing kpt #: 287 total cpu time spent up to now is 507.9 secs Computing kpt #: 288 total cpu time spent up to now is 509.4 secs Computing kpt #: 289 total cpu time spent up to now is 510.9 secs Computing kpt #: 290 total cpu time spent up to now is 512.4 secs Computing kpt #: 291 total cpu time spent up to now is 513.7 secs Computing kpt #: 292 total cpu time spent up to now is 515.3 secs Computing kpt #: 293 total cpu time spent up to now is 516.7 secs Computing kpt #: 294 total cpu time spent up to now is 518.1 secs Computing kpt #: 295 total cpu time spent up to now is 519.5 secs Computing kpt #: 296 total cpu time spent up to now is 521.0 secs Computing kpt #: 297 total cpu time spent up to now is 522.4 secs Computing kpt #: 298 total cpu time spent up to now is 524.0 secs Computing kpt #: 299 total cpu time spent up to now is 525.5 secs Computing kpt #: 300 total cpu time spent up to now is 527.2 secs Computing kpt #: 301 total cpu time spent up to now is 529.0 secs Computing kpt #: 302 total cpu time spent up to now is 530.9 secs Computing kpt #: 303 total cpu time spent up to now is 532.6 secs Computing kpt #: 304 total cpu time spent up to now is 534.5 secs Computing kpt #: 305 total cpu time spent up to now is 536.0 secs Computing kpt #: 306 total cpu time spent up to now is 537.5 secs Computing kpt #: 307 total cpu time spent up to now is 539.1 secs Computing kpt #: 308 total cpu time spent up to now is 540.8 secs Computing kpt #: 309 total cpu time spent up to now is 542.5 secs Computing kpt #: 310 total cpu time spent up to now is 544.1 secs Computing kpt #: 311 total cpu time spent up to now is 546.1 secs Computing kpt #: 312 total cpu time spent up to now is 547.7 secs Computing kpt #: 313 total cpu time spent up to now is 549.3 secs Computing kpt #: 314 total cpu time spent up to now is 551.3 secs Computing kpt #: 315 total cpu time spent up to now is 553.0 secs Computing kpt #: 316 total cpu time spent up to now is 555.3 secs Computing kpt #: 317 total cpu time spent up to now is 557.2 secs Computing kpt #: 318 total cpu time spent up to now is 559.5 secs Computing kpt #: 319 total cpu time spent up to now is 561.3 secs Computing kpt #: 320 total cpu time spent up to now is 563.0 secs Computing kpt #: 321 total cpu time spent up to now is 564.8 secs Computing kpt #: 322 total cpu time spent up to now is 566.7 secs Computing kpt #: 323 total cpu time spent up to now is 568.7 secs Computing kpt #: 324 total cpu time spent up to now is 570.6 secs Computing kpt #: 325 total cpu time spent up to now is 572.6 secs Computing kpt #: 326 total cpu time spent up to now is 574.4 secs Computing kpt #: 327 total cpu time spent up to now is 576.1 secs ethr = 3.13E-11, avg # of iterations = 33.2 total cpu time spent up to now is 576.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4337 PWs) bands (ev): -12.7732 -12.7732 -9.8429 -9.8429 -9.3394 -9.3394 -9.1677 -9.1677 -5.6450 -5.6450 -2.3570 -2.3570 -2.0193 -2.0193 -1.9263 -1.9263 -1.9133 -1.9133 0.3944 0.3944 0.5903 0.5903 0.9684 0.9684 1.1319 1.1319 1.9896 1.9896 2.1040 2.1040 2.2601 2.2601 6.1514 6.1514 6.2795 6.2795 7.1802 7.1802 7.9801 7.9801 k =-0.0088 0.0101 0.0136 ( 4341 PWs) bands (ev): -12.7727 -12.7727 -9.8443 -9.8443 -9.3396 -9.3394 -9.1680 -9.1678 -5.6431 -5.6431 -2.3582 -2.3580 -2.0161 -2.0161 -1.9329 -1.9252 -1.9166 -1.9091 0.3960 0.3969 0.5930 0.5936 0.9682 0.9686 1.1272 1.1278 1.9881 1.9903 2.1023 2.1044 2.2585 2.2585 6.1528 6.1532 6.2818 6.2823 7.1811 7.1812 7.9784 7.9789 k =-0.0177 0.0201 0.0273 ( 4331 PWs) bands (ev): -12.7712 -12.7712 -9.8486 -9.8486 -9.3399 -9.3397 -9.1684 -9.1681 -5.6372 -5.6372 -2.3616 -2.3611 -2.0067 -2.0064 -1.9424 -1.9322 -1.9160 -1.9066 0.4016 0.4033 0.6016 0.6029 0.9679 0.9687 1.1140 1.1153 1.9857 1.9902 2.0994 2.1035 2.2537 2.2538 6.1574 6.1583 6.2889 6.2899 7.1840 7.1841 7.9738 7.9747 k =-0.0265 0.0302 0.0409 ( 4331 PWs) bands (ev): -12.7688 -12.7688 -9.8556 -9.8556 -9.3406 -9.3401 -9.1692 -9.1687 -5.6275 -5.6275 -2.3667 -2.3660 -1.9924 -1.9909 -1.9541 -1.9418 -1.9163 -1.9059 0.4110 0.4135 0.6160 0.6179 0.9664 0.9679 1.0935 1.0956 1.9826 1.9893 2.0952 2.1015 2.2458 2.2458 6.1652 6.1665 6.3003 6.3019 7.1888 7.1891 7.9662 7.9676 k =-0.0354 0.0402 0.0545 ( 4331 PWs) bands (ev): -12.7654 -12.7654 -9.8653 -9.8653 -9.3414 -9.3408 -9.1702 -9.1696 -5.6141 -5.6141 -2.3728 -2.3720 -1.9790 -1.9719 -1.9665 -1.9473 -1.9184 -1.9069 0.4242 0.4276 0.6358 0.6384 0.9610 0.9633 1.0684 1.0715 1.9787 1.9877 2.0897 2.0982 2.2349 2.2349 6.1763 6.1780 6.3149 6.3170 7.1960 7.1964 7.9556 7.9573 k =-0.0442 0.0503 0.0681 ( 4335 PWs) bands (ev): -12.7611 -12.7611 -9.8775 -9.8775 -9.3424 -9.3418 -9.1715 -9.1707 -5.5972 -5.5972 -2.3795 -2.3785 -1.9841 -1.9826 -1.9470 -1.9329 -1.9224 -1.9074 0.4410 0.4452 0.6606 0.6638 0.9459 0.9489 1.0457 1.0496 1.9742 1.9855 2.0831 2.0939 2.2212 2.2212 6.1906 6.1928 6.3314 6.3341 7.2056 7.2063 7.9418 7.9439 k =-0.0531 0.0604 0.0818 ( 4339 PWs) bands (ev): -12.7559 -12.7559 -9.8921 -9.8921 -9.3437 -9.3429 -9.1730 -9.1721 -5.5768 -5.5768 -2.3862 -2.3851 -2.0014 -1.9972 -1.9317 -1.9286 -1.9045 -1.8980 0.4611 0.4661 0.6900 0.6938 0.9141 0.9167 1.0335 1.0373 1.9691 1.9829 2.0754 2.0885 2.2048 2.2048 6.2082 6.2108 6.3482 6.3514 7.2179 7.2189 7.9247 7.9272 k =-0.0619 0.0704 0.0954 ( 4325 PWs) bands (ev): -12.7499 -12.7499 -9.9089 -9.9088 -9.3452 -9.3443 -9.1748 -9.1738 -5.5533 -5.5533 -2.3924 -2.3913 -2.0199 -2.0149 -1.9360 -1.9328 -1.8707 -1.8697 0.4843 0.4901 0.7232 0.7277 0.8657 0.8676 1.0319 1.0350 1.9636 1.9800 2.0667 2.0823 2.1861 2.1862 6.2291 6.2321 6.3634 6.3672 7.2326 7.2339 7.9042 7.9071 k =-0.0707 0.0805 0.1090 ( 4325 PWs) bands (ev): -12.7430 -12.7430 -9.9276 -9.9276 -9.3469 -9.3458 -9.1769 -9.1757 -5.5268 -5.5268 -2.3980 -2.3968 -2.0395 -2.0341 -1.9448 -1.9398 -1.8333 -1.8329 0.5101 0.5168 0.7592 0.7645 0.8058 0.8073 1.0361 1.0387 1.9580 1.9770 2.0571 2.0753 2.1652 2.1655 6.2533 6.2567 6.3754 6.3798 7.2487 7.2504 7.8803 7.8835 k =-0.0796 0.0906 0.1227 ( 4329 PWs) bands (ev): -12.7354 -12.7354 -9.9481 -9.9480 -9.3489 -9.3477 -9.1792 -9.1779 -5.4976 -5.4976 -2.4026 -2.4013 -2.0597 -2.0542 -1.9547 -1.9490 -1.7928 -1.7918 0.5383 0.5459 0.7356 0.7360 0.8001 0.8056 1.0435 1.0457 1.9523 1.9742 2.0467 2.0677 2.1426 2.1430 6.2808 6.2845 6.3827 6.3877 7.2642 7.2662 7.8530 7.8565 k =-0.0884 0.1006 0.1363 ( 4339 PWs) bands (ev): -12.7270 -12.7270 -9.9700 -9.9699 -9.3511 -9.3497 -9.1818 -9.1804 -5.4660 -5.4660 -2.4061 -2.4048 -2.0803 -2.0747 -1.9653 -1.9594 -1.7493 -1.7479 0.5681 0.5769 0.6604 0.6605 0.8406 0.8471 1.0528 1.0549 1.9468 1.9718 2.0356 2.0597 2.1185 2.1192 6.3115 6.3155 6.3844 6.3899 7.2751 7.2773 7.8223 7.8262 k =-0.0973 0.1107 0.1499 ( 4347 PWs) bands (ev): -12.7181 -12.7181 -9.9931 -9.9931 -9.3535 -9.3520 -9.1847 -9.1831 -5.4324 -5.4323 -2.4084 -2.4070 -2.1009 -2.0954 -1.9765 -1.9703 -1.7030 -1.7015 0.5761 0.5790 0.6030 0.6097 0.8825 0.8897 1.0635 1.0655 1.9419 1.9701 2.0241 2.0515 2.0933 2.0943 6.3452 6.3493 6.3800 6.3862 7.2763 7.2786 7.7882 7.7927 k =-0.1061 0.1207 0.1635 ( 4345 PWs) bands (ev): -12.7085 -12.7085 -10.0172 -10.0171 -9.3561 -9.3545 -9.1878 -9.1861 -5.3969 -5.3969 -2.4095 -2.4080 -2.1212 -2.1158 -1.9878 -1.9816 -1.6546 -1.6529 0.4926 0.4934 0.6337 0.6433 0.9245 0.9326 1.0752 1.0772 1.9377 1.9695 2.0123 2.0435 2.0674 2.0687 6.3663 6.3706 6.3853 6.3918 7.2630 7.2652 7.7510 7.7560 k =-0.1150 0.1308 0.1772 ( 4341 PWs) bands (ev): -12.6985 -12.6985 -10.0418 -10.0418 -9.3590 -9.3573 -9.1912 -9.1893 -5.3600 -5.3599 -2.4092 -2.4077 -2.1411 -2.1358 -1.9991 -1.9929 -1.6042 -1.6024 0.4037 0.4044 0.6670 0.6778 0.9657 0.9746 1.0876 1.0896 1.9344 1.9703 2.0004 2.0360 2.0413 2.0430 6.3504 6.3559 6.4246 6.4304 7.2332 7.2350 7.7107 7.7162 k =-0.1238 0.1409 0.1908 ( 4339 PWs) bands (ev): -12.6881 -12.6881 -10.0669 -10.0668 -9.3621 -9.3603 -9.1948 -9.1928 -5.3219 -5.3219 -2.4076 -2.4061 -2.1602 -2.1550 -2.0101 -2.0040 -1.5523 -1.5504 0.3122 0.3129 0.7005 0.7124 1.0052 1.0149 1.1003 1.1027 1.9321 1.9722 1.9891 2.0154 2.0178 2.0296 6.3280 6.3337 6.4682 6.4742 7.1883 7.1898 7.6677 7.6735 k =-0.1326 0.1509 0.2044 ( 4329 PWs) bands (ev): -12.6774 -12.6774 -10.0920 -10.0920 -9.3654 -9.3635 -9.1987 -9.1966 -5.2830 -5.2830 -2.4047 -2.4031 -2.1782 -2.1732 -2.0206 -2.0146 -1.4993 -1.4974 0.2191 0.2198 0.7338 0.7468 1.0419 1.0524 1.1132 1.1161 1.9307 1.9704 1.9834 1.9902 1.9940 2.0248 6.3008 6.3066 6.5150 6.5212 7.1318 7.1328 7.6224 7.6285 k =-0.1415 0.1610 0.2181 ( 4327 PWs) bands (ev): -12.6665 -12.6664 -10.1169 -10.1169 -9.3690 -9.3669 -9.2028 -9.2006 -5.2437 -5.2436 -2.4005 -2.3989 -2.1951 -2.1902 -2.0303 -2.0244 -1.4457 -1.4438 0.1253 0.1261 0.7663 0.7806 1.0752 1.0859 1.1259 1.1300 1.9296 1.9579 1.9666 1.9732 1.9897 2.0226 6.2697 6.2754 6.5646 6.5712 7.0671 7.0679 7.5753 7.5815 k =-0.1503 0.1711 0.2317 ( 4327 PWs) bands (ev): -12.6555 -12.6554 -10.1414 -10.1413 -9.3728 -9.3706 -9.2071 -9.2049 -5.2041 -5.2040 -2.3950 -2.3933 -2.2105 -2.2058 -2.0392 -2.0334 -1.3922 -1.3903 0.0320 0.0329 0.7976 0.8131 1.1041 1.1141 1.1381 1.1446 1.9266 1.9399 1.9468 1.9588 2.0002 2.0238 6.2355 6.2411 6.6169 6.6238 6.9973 6.9977 7.5269 7.5332 k =-0.1592 0.1811 0.2453 ( 4323 PWs) bands (ev): -12.6444 -12.6444 -10.1650 -10.1650 -9.3768 -9.3746 -9.2117 -9.2093 -5.1648 -5.1647 -2.3883 -2.3866 -2.2244 -2.2198 -2.0470 -2.0413 -1.3398 -1.3380 -0.0597 -0.0586 0.8272 0.8440 1.1284 1.1356 1.1495 1.1604 1.9158 1.9209 1.9366 1.9481 2.0141 2.0293 6.1989 6.2044 6.6714 6.6788 6.9244 6.9246 7.4778 7.4841 k =-0.1680 0.1912 0.2589 ( 4321 PWs) bands (ev): -12.6336 -12.6335 -10.1877 -10.1876 -9.3810 -9.3787 -9.2165 -9.2140 -5.1260 -5.1258 -2.3805 -2.3786 -2.2365 -2.2321 -2.0535 -2.0480 -1.2896 -1.2880 -0.1480 -0.1466 0.8546 0.8728 1.1475 1.1507 1.1597 1.1766 1.9001 1.9037 1.9334 1.9392 2.0309 2.0392 6.1607 6.1660 6.7278 6.7358 6.8501 6.8502 7.4287 7.4350 k =-0.1769 0.2012 0.2726 ( 4321 PWs) bands (ev): -12.6229 -12.6229 -10.2091 -10.2090 -9.3855 -9.3831 -9.2215 -9.2189 -5.0880 -5.0878 -2.3715 -2.3696 -2.2467 -2.2425 -2.0587 -2.0533 -1.2435 -1.2421 -0.2311 -0.2293 0.8793 0.8990 1.1614 1.1616 1.1685 1.1907 1.8859 1.8893 1.9314 1.9319 2.0502 2.0532 6.1214 6.1265 6.7702 6.7754 6.7913 6.7943 7.3804 7.3865 k =-0.1857 0.2113 0.2862 ( 4317 PWs) bands (ev): -12.6127 -12.6126 -10.2290 -10.2289 -9.3901 -9.3877 -9.2267 -9.2241 -5.0512 -5.0510 -2.3614 -2.3595 -2.2549 -2.2509 -2.0624 -2.0572 -1.2040 -1.2028 -0.3060 -0.3037 0.9011 0.9222 1.1691 1.1709 1.1755 1.2012 1.8749 1.8783 1.9261 1.9297 2.0703 2.0713 6.0816 6.0864 6.7000 6.7016 6.8465 6.8538 7.3336 7.3395 k =-0.1945 0.2214 0.2998 ( 4309 PWs) bands (ev): -12.6029 -12.6028 -10.2471 -10.2471 -9.3950 -9.3925 -9.2321 -9.2294 -5.0159 -5.0157 -2.3503 -2.3483 -2.2610 -2.2572 -2.0645 -2.0595 -1.1743 -1.1735 -0.3692 -0.3664 0.9194 0.9418 1.1741 1.1763 1.1801 1.2079 1.8679 1.8712 1.9218 1.9284 2.0893 2.0932 6.0416 6.0461 6.6277 6.6292 6.9056 6.9135 7.2890 7.2948 k =-0.2034 0.2314 0.3135 ( 4309 PWs) bands (ev): -12.5936 -12.5936 -10.2634 -10.2633 -9.4001 -9.3975 -9.2376 -9.2349 -4.9825 -4.9823 -2.3383 -2.3363 -2.2650 -2.2614 -2.0650 -2.0602 -1.1586 -1.1582 -0.4166 -0.4131 0.9340 0.9575 1.1765 1.1787 1.1820 1.2111 1.8651 1.8683 1.9190 1.9277 2.1089 2.1151 6.0019 6.0061 6.5574 6.5591 6.9639 6.9723 7.2478 7.2533 k =-0.2122 0.2415 0.3271 ( 4309 PWs) bands (ev): -12.5851 -12.5851 -10.2775 -10.2774 -9.4053 -9.4026 -9.2433 -9.2406 -4.9513 -4.9510 -2.3255 -2.3233 -2.2667 -2.2633 -2.0638 -2.0592 -1.1603 -1.1602 -0.4445 -0.4403 0.9447 0.9689 1.1764 1.1787 1.1814 1.2114 1.8667 1.8696 1.9177 1.9277 2.1279 2.1358 5.9627 5.9666 6.4900 6.4919 7.0196 7.0283 7.2110 7.2163 k =-0.2211 0.2516 0.3407 ( 4319 PWs) bands (ev): -12.5774 -12.5773 -10.2893 -10.2892 -9.4107 -9.4080 -9.2492 -9.2464 -4.9225 -4.9223 -2.3118 -2.3096 -2.2662 -2.2629 -2.0608 -2.0564 -1.1810 -1.1805 -0.4514 -0.4466 0.9514 0.9758 1.1740 1.1766 1.1786 1.2093 1.8729 1.8748 1.9180 1.9284 2.1451 2.1545 5.9243 5.9278 6.4261 6.4283 7.0690 7.0778 7.1817 7.1867 k =-0.2299 0.2616 0.3544 ( 4321 PWs) bands (ev): -12.5705 -12.5705 -10.2987 -10.2986 -9.4162 -9.4135 -9.2552 -9.2523 -4.8966 -4.8963 -2.2975 -2.2952 -2.2632 -2.2603 -2.0560 -2.0518 -1.2182 -1.2175 -0.4392 -0.4340 0.9540 0.9781 1.1695 1.1724 1.1748 1.2054 1.8832 1.8835 1.9200 1.9296 2.1596 2.1701 5.8866 5.8897 6.3664 6.3688 7.1004 7.1068 7.1725 7.1748 k =-0.2388 0.2717 0.3680 ( 4321 PWs) bands (ev): -12.5646 -12.5646 -10.3056 -10.3055 -9.4219 -9.4192 -9.2613 -9.2584 -4.8739 -4.8736 -2.2825 -2.2803 -2.2579 -2.2553 -2.0495 -2.0455 -1.2676 -1.2668 -0.4121 -0.4065 0.9526 0.9757 1.1632 1.1659 1.1709 1.2002 1.8941 1.8976 1.9246 1.9312 2.1704 2.1819 5.8498 5.8525 6.3115 6.3142 7.0989 7.1007 7.1939 7.1964 k =-0.2476 0.2817 0.3816 ( 4319 PWs) bands (ev): -12.5597 -12.5597 -10.3099 -10.3098 -9.4277 -9.4250 -9.2675 -9.2645 -4.8545 -4.8542 -2.2670 -2.2648 -2.2502 -2.2479 -2.0411 -2.0373 -1.3247 -1.3240 -0.3745 -0.3688 0.9475 0.9691 1.1555 1.1577 1.1668 1.1941 1.9034 1.9155 1.9329 1.9342 2.1768 2.1892 5.8137 5.8161 6.2622 6.2651 7.0842 7.0847 7.2224 7.2262 k =-0.2564 0.2918 0.3952 ( 4317 PWs) bands (ev): -12.5559 -12.5558 -10.3114 -10.3113 -9.4336 -9.4309 -9.2737 -9.2708 -4.8389 -4.8385 -2.2510 -2.2491 -2.2399 -2.2382 -2.0309 -2.0274 -1.3859 -1.3852 -0.3302 -0.3243 0.9390 0.9587 1.1468 1.1486 1.1627 1.1874 1.9091 1.9327 1.9382 1.9506 2.1783 2.1915 5.7783 5.7803 6.2190 6.2220 7.0694 7.0700 7.2454 7.2487 k =-0.2653 0.3019 0.4089 ( 4303 PWs) bands (ev): -12.5531 -12.5530 -10.3103 -10.3102 -9.4396 -9.4368 -9.2800 -9.2771 -4.8272 -4.8268 -2.2347 -2.2335 -2.2269 -2.2262 -2.0190 -2.0157 -1.4482 -1.4477 -0.2818 -0.2758 0.9274 0.9450 1.1375 1.1387 1.1584 1.1804 1.9116 1.9341 1.9613 1.9722 2.1744 2.1883 5.7433 5.7451 6.1826 6.1857 7.0569 7.0580 7.2596 7.2617 k =-0.2741 0.3119 0.4225 ( 4303 PWs) bands (ev): -12.5514 -12.5513 -10.3065 -10.3065 -9.4456 -9.4429 -9.2863 -9.2834 -4.8196 -4.8192 -2.2181 -2.2176 -2.2119 -2.2115 -2.0053 -2.0023 -1.5099 -1.5095 -0.2314 -0.2253 0.9132 0.9286 1.1277 1.1285 1.1540 1.1732 1.9119 1.9336 1.9875 1.9974 2.1650 2.1795 5.7088 5.7103 6.1534 6.1566 7.0458 7.0477 7.2657 7.2662 k =-0.2830 0.3220 0.4361 ( 4295 PWs) bands (ev): -12.5508 -12.5507 -10.3001 -10.3000 -9.4517 -9.4490 -9.2926 -9.2898 -4.8163 -4.8160 -2.2012 -2.2009 -2.1955 -2.1946 -1.9900 -1.9872 -1.5694 -1.5692 -0.1802 -0.1740 0.8968 0.9101 1.1179 1.1183 1.1495 1.1660 1.9102 1.9316 2.0157 2.0250 2.1501 2.1651 5.6747 5.6760 6.1320 6.1351 7.0347 7.0374 7.2657 7.2669 k =-0.2918 0.3321 0.4498 ( 4293 PWs) bands (ev): -12.5512 -12.5511 -10.2912 -10.2911 -9.4578 -9.4551 -9.2989 -9.2961 -4.8174 -4.8171 -2.1840 -2.1832 -2.1771 -2.1765 -1.9731 -1.9706 -1.6259 -1.6259 -0.1292 -0.1229 0.8786 0.8900 1.1081 1.1082 1.1449 1.1589 1.9064 1.9277 2.0449 2.0546 2.1303 2.1451 5.6411 5.6422 6.1185 6.1214 7.0210 7.0245 7.2648 7.2677 k =-0.3007 0.3421 0.4634 ( 4299 PWs) bands (ev): -12.5526 -12.5525 -10.2797 -10.2797 -9.4639 -9.4613 -9.3052 -9.3024 -4.8229 -4.8226 -2.1669 -2.1652 -2.1566 -2.1565 -1.9548 -1.9525 -1.6788 -1.6787 -0.0791 -0.0727 0.8589 0.8686 1.0981 1.0987 1.1403 1.1520 1.9001 1.9216 2.0715 2.0853 2.1092 2.1202 5.6081 5.6092 6.1129 6.1156 7.0030 7.0068 7.2682 7.2724 k =-0.3095 0.3522 0.4770 ( 4291 PWs) bands (ev): -12.5549 -12.5548 -10.2660 -10.2660 -9.4699 -9.4674 -9.3114 -9.3087 -4.8328 -4.8324 -2.1499 -2.1476 -2.1343 -2.1341 -1.9350 -1.9330 -1.7275 -1.7272 -0.0304 -0.0239 0.8380 0.8463 1.0884 1.0894 1.1358 1.1454 1.8911 1.9128 2.0652 2.0888 2.1172 2.1188 5.5761 5.5771 6.1152 6.1176 6.9801 6.9838 7.2786 7.2835 k =-0.3183 0.3622 0.4906 ( 4293 PWs) bands (ev): -12.5580 -12.5580 -10.2502 -10.2501 -9.4759 -9.4734 -9.3175 -9.3148 -4.8469 -4.8465 -2.1331 -2.1305 -2.1099 -2.1098 -1.9140 -1.9123 -1.7717 -1.7712 0.0166 0.0231 0.8164 0.8234 1.0789 1.0804 1.1314 1.1392 1.8790 1.9010 2.0330 2.0549 2.1478 2.1513 5.5452 5.5462 6.1252 6.1273 6.9530 6.9563 7.2965 7.3016 k =-0.3272 0.3723 0.5043 ( 4305 PWs) bands (ev): -12.5620 -12.5619 -10.2324 -10.2323 -9.4819 -9.4794 -9.3235 -9.3209 -4.8650 -4.8646 -2.1167 -2.1138 -2.0838 -2.0837 -1.8921 -1.8906 -1.8111 -1.8104 0.0617 0.0683 0.7941 0.8001 1.0696 1.0714 1.1274 1.1336 1.8633 1.8855 1.9954 2.0174 2.1810 2.1848 5.5158 5.5169 6.1426 6.1443 6.9234 6.9261 7.3209 7.3260 k =-0.3360 0.3824 0.5179 ( 4293 PWs) bands (ev): -12.5665 -12.5665 -10.2129 -10.2128 -9.4877 -9.4853 -9.3294 -9.3268 -4.8868 -4.8865 -2.1008 -2.0977 -2.0560 -2.0560 -1.8706 -1.8691 -1.8446 -1.8435 0.1049 0.1115 0.7715 0.7766 1.0602 1.0625 1.1238 1.1287 1.8434 1.8653 1.9557 1.9775 2.2149 2.2187 5.4880 5.4892 6.1671 6.1683 6.8931 6.8952 7.3503 7.3554 k =-0.3449 0.3924 0.5315 ( 4295 PWs) bands (ev): -12.5716 -12.5716 -10.1919 -10.1919 -9.4934 -9.4911 -9.3351 -9.3326 -4.9119 -4.9117 -2.0855 -2.0822 -2.0270 -2.0268 -1.8783 -1.8779 -1.8422 -1.8418 0.1460 0.1527 0.7488 0.7531 1.0506 1.0533 1.1209 1.1246 1.8185 1.8386 1.9165 1.9367 2.2491 2.2526 5.4622 5.4634 6.1981 6.1988 6.8635 6.8650 7.3833 7.3882 k =-0.3449 0.3924 0.5315 ( 4295 PWs) bands (ev): -12.5716 -12.5716 -10.1919 -10.1919 -9.4934 -9.4911 -9.3351 -9.3326 -4.9119 -4.9117 -2.0855 -2.0822 -2.0270 -2.0268 -1.8783 -1.8779 -1.8422 -1.8418 0.1460 0.1527 0.7488 0.7531 1.0506 1.0533 1.1209 1.1246 1.8185 1.8386 1.9165 1.9367 2.2491 2.2526 5.4622 5.4634 6.1981 6.1988 6.8635 6.8650 7.3833 7.3882 k =-0.3359 0.3823 0.5448 ( 4299 PWs) bands (ev): -12.5716 -12.5716 -10.1919 -10.1918 -9.4932 -9.4909 -9.3353 -9.3329 -4.9120 -4.9117 -2.0933 -2.0895 -2.0225 -2.0182 -1.8813 -1.8803 -1.8391 -1.8384 0.1468 0.1534 0.7485 0.7531 1.0381 1.0405 1.1345 1.1366 1.8182 1.8382 1.9158 1.9359 2.2504 2.2539 5.4630 5.4643 6.1985 6.1993 6.8638 6.8654 7.3822 7.3871 k =-0.3270 0.3721 0.5581 ( 4298 PWs) bands (ev): -12.5716 -12.5716 -10.1916 -10.1915 -9.4927 -9.4904 -9.3360 -9.3336 -4.9122 -4.9119 -2.1103 -2.1063 -2.0102 -2.0034 -1.8879 -1.8858 -1.8315 -1.8302 0.1490 0.1555 0.7476 0.7531 1.0116 1.0157 1.1616 1.1618 1.8173 1.8370 1.9137 1.9336 2.2544 2.2578 5.4656 5.4671 6.1998 6.2008 6.8649 6.8667 7.3790 7.3840 k =-0.3181 0.3620 0.5714 ( 4300 PWs) bands (ev): -12.5716 -12.5715 -10.1912 -10.1911 -9.4918 -9.4895 -9.3372 -9.3348 -4.9125 -4.9122 -2.1306 -2.1268 -1.9970 -1.9881 -1.8949 -1.8914 -1.8217 -1.8197 0.1526 0.1591 0.7460 0.7528 0.9815 0.9882 1.1904 1.1923 1.8157 1.8350 1.9104 1.9299 2.2609 2.2642 5.4698 5.4716 6.2019 6.2032 6.8667 6.8688 7.3738 7.3788 k =-0.3091 0.3518 0.5847 ( 4308 PWs) bands (ev): -12.5715 -12.5715 -10.1906 -10.1906 -9.4907 -9.4883 -9.3388 -9.3364 -4.9129 -4.9126 -2.1523 -2.1487 -1.9866 -1.9757 -1.8999 -1.8949 -1.8106 -1.8081 0.1576 0.1640 0.7435 0.7523 0.9510 0.9606 1.2201 1.2236 1.8135 1.8320 1.9062 1.9250 2.2699 2.2730 5.4757 5.4778 6.2050 6.2065 6.8692 6.8716 7.3666 7.3716 k =-0.3002 0.3416 0.5980 ( 4308 PWs) bands (ev): -12.5714 -12.5714 -10.1899 -10.1898 -9.4891 -9.4868 -9.3409 -9.3384 -4.9135 -4.9132 -2.1746 -2.1712 -1.9813 -1.9692 -1.9002 -1.8943 -1.7986 -1.7955 0.1639 0.1702 0.7398 0.7511 0.9211 0.9341 1.2499 1.2548 1.8106 1.8281 1.9012 1.9192 2.2810 2.2839 5.4833 5.4857 6.2090 6.2108 6.8724 6.8752 7.3575 7.3627 k =-0.2913 0.3315 0.6113 ( 4308 PWs) bands (ev): -12.5714 -12.5713 -10.1891 -10.1890 -9.4873 -9.4850 -9.3433 -9.3409 -4.9142 -4.9139 -2.1971 -2.1939 -1.9821 -1.9704 -1.8941 -1.8889 -1.7858 -1.7823 0.1715 0.1777 0.7342 0.7489 0.8927 0.9098 1.2791 1.2854 1.8069 1.8232 1.8959 1.9127 2.2940 2.2967 5.4923 5.4951 6.2139 6.2160 6.8761 6.8793 7.3468 7.3520 k =-0.2824 0.3213 0.6246 ( 4313 PWs) bands (ev): -12.5713 -12.5713 -10.1881 -10.1880 -9.4851 -9.4828 -9.3461 -9.3436 -4.9151 -4.9148 -2.2196 -2.2166 -1.9880 -1.9774 -1.8835 -1.8798 -1.7725 -1.7684 0.1803 0.1863 0.7262 0.7447 0.8668 0.8885 1.3076 1.3152 1.8024 1.8171 1.8907 1.9060 2.3088 2.3112 5.5029 5.5059 6.2197 6.2221 6.8804 6.8840 7.3345 7.3399 k =-0.2734 0.3111 0.6379 ( 4320 PWs) bands (ev): -12.5713 -12.5712 -10.1869 -10.1868 -9.4827 -9.4803 -9.3493 -9.3468 -4.9163 -4.9159 -2.2419 -2.2390 -1.9973 -1.9879 -1.8711 -1.8686 -1.7586 -1.7540 0.1901 0.1959 0.7151 0.7374 0.8451 0.8712 1.3350 1.3439 1.7969 1.8097 1.8858 1.8993 2.3251 2.3272 5.5147 5.5182 6.2264 6.2292 6.8852 6.8891 7.3208 7.3263 k =-0.2645 0.3010 0.6512 ( 4325 PWs) bands (ev): -12.5713 -12.5712 -10.1857 -10.1856 -9.4799 -9.4775 -9.3527 -9.3501 -4.9176 -4.9173 -2.2639 -2.2612 -2.0087 -2.0001 -1.8583 -1.8564 -1.7442 -1.7392 0.2008 0.2064 0.7008 0.7256 0.8291 0.8582 1.3609 1.3712 1.7902 1.8012 1.8816 1.8931 2.3426 2.3444 5.5279 5.5316 6.2341 6.2371 6.8904 6.8947 7.3060 7.3116 k =-0.2556 0.2908 0.6645 ( 4325 PWs) bands (ev): -12.5713 -12.5712 -10.1843 -10.1842 -9.4768 -9.4743 -9.3563 -9.3537 -4.9192 -4.9189 -2.2854 -2.2828 -2.0214 -2.0135 -1.8460 -1.8441 -1.7295 -1.7241 0.2122 0.2176 0.6836 0.7091 0.8191 0.8495 1.3853 1.3969 1.7823 1.7917 1.8783 1.8878 2.3610 2.3626 5.5422 5.5462 6.2427 6.2460 6.8959 6.9006 7.2901 7.2958 k =-0.2466 0.2807 0.6778 ( 4324 PWs) bands (ev): -12.5713 -12.5713 -10.1829 -10.1828 -9.4735 -9.4710 -9.3601 -9.3575 -4.9211 -4.9208 -2.3065 -2.3040 -2.0348 -2.0274 -1.8343 -1.8321 -1.7144 -1.7087 0.2240 0.2292 0.6643 0.6891 0.8143 0.8446 1.4078 1.4207 1.7728 1.7813 1.8759 1.8835 2.3803 2.3815 5.5575 5.5619 6.2523 6.2558 6.9017 6.9068 7.2733 7.2791 k =-0.2377 0.2705 0.6911 ( 4320 PWs) bands (ev): -12.5714 -12.5714 -10.1814 -10.1812 -9.4699 -9.4673 -9.3640 -9.3613 -4.9233 -4.9229 -2.3269 -2.3245 -2.0487 -2.0417 -1.8235 -1.8208 -1.6990 -1.6931 0.2358 0.2408 0.6441 0.6677 0.8131 0.8426 1.4283 1.4425 1.7620 1.7702 1.8746 1.8805 2.4000 2.4009 5.5738 5.5784 6.2627 6.2665 6.9077 6.9131 7.2560 7.2618 k =-0.2288 0.2603 0.7044 ( 4319 PWs) bands (ev): -12.5716 -12.5716 -10.1798 -10.1796 -9.4660 -9.4634 -9.3679 -9.3652 -4.9259 -4.9255 -2.3466 -2.3443 -2.0629 -2.0562 -1.8135 -1.8104 -1.6835 -1.6773 0.2474 0.2520 0.6241 0.6463 0.8142 0.8429 1.4466 1.4621 1.7499 1.7586 1.8743 1.8789 2.4199 2.4206 5.5908 5.5957 6.2740 6.2781 6.9137 6.9196 7.2382 7.2441 k =-0.2199 0.2502 0.7177 ( 4321 PWs) bands (ev): -12.5719 -12.5718 -10.1781 -10.1780 -9.4619 -9.4593 -9.3719 -9.3691 -4.9288 -4.9283 -2.3657 -2.3634 -2.0770 -2.0706 -1.8044 -1.8011 -1.6678 -1.6616 0.2580 0.2623 0.6053 0.6263 0.8170 0.8449 1.4627 1.4793 1.7370 1.7465 1.8749 1.8784 2.4398 2.4402 5.6086 5.6137 6.2861 6.2905 6.9198 6.9260 7.2202 7.2261 k =-0.2109 0.2400 0.7310 ( 4321 PWs) bands (ev): -12.5722 -12.5722 -10.1764 -10.1763 -9.4577 -9.4549 -9.3757 -9.3728 -4.9320 -4.9316 -2.3840 -2.3818 -2.0910 -2.0847 -1.7965 -1.7929 -1.6521 -1.6457 0.2671 0.2709 0.5889 0.6088 0.8211 0.8484 1.4766 1.4943 1.7235 1.7339 1.8762 1.8790 2.4594 2.4596 5.6270 5.6323 6.2991 6.3036 6.9257 6.9323 7.2025 7.2082 k =-0.2020 0.2299 0.7443 ( 4329 PWs) bands (ev): -12.5727 -12.5726 -10.1747 -10.1746 -9.4533 -9.4505 -9.3792 -9.3763 -4.9357 -4.9352 -2.4014 -2.3993 -2.1047 -2.0985 -1.7897 -1.7860 -1.6362 -1.6299 0.2738 0.2770 0.5760 0.5948 0.8260 0.8530 1.4883 1.5070 1.7098 1.7211 1.8781 1.8804 2.4783 2.4787 5.6459 5.6515 6.3128 6.3175 6.9312 6.9381 7.1853 7.1908 k =-0.1931 0.2197 0.7576 ( 4327 PWs) bands (ev): -12.5732 -12.5732 -10.1730 -10.1729 -9.4489 -9.4460 -9.3825 -9.3795 -4.9397 -4.9392 -2.4181 -2.4160 -2.1178 -2.1118 -1.7842 -1.7804 -1.6203 -1.6140 0.2773 0.2799 0.5673 0.5852 0.8317 0.8585 1.4981 1.5175 1.6961 1.7082 1.8803 1.8822 2.4963 2.4969 5.6652 5.6710 6.3273 6.3322 6.9360 6.9433 7.1691 7.1744 k =-0.1931 0.2197 0.7576 ( 4327 PWs) bands (ev): -12.5732 -12.5732 -10.1730 -10.1729 -9.4489 -9.4460 -9.3825 -9.3795 -4.9397 -4.9392 -2.4181 -2.4160 -2.1178 -2.1118 -1.7842 -1.7804 -1.6203 -1.6140 0.2773 0.2799 0.5673 0.5852 0.8317 0.8585 1.4981 1.5175 1.6961 1.7082 1.8803 1.8822 2.4963 2.4969 5.6652 5.6710 6.3273 6.3322 6.9360 6.9433 7.1691 7.1744 k =-0.1810 0.2060 0.7576 ( 4313 PWs) bands (ev): -12.5694 -12.5693 -10.1860 -10.1858 -9.4445 -9.4416 -9.3811 -9.3782 -4.9252 -4.9247 -2.4431 -2.4411 -2.1338 -2.1282 -1.7869 -1.7833 -1.5966 -1.5908 0.2433 0.2453 0.5769 0.5943 0.8400 0.8666 1.5169 1.5363 1.7169 1.7293 1.8895 1.8915 2.4949 2.4955 5.6767 5.6825 6.3139 6.3188 6.9443 6.9519 7.1376 7.1424 k =-0.1689 0.1922 0.7576 ( 4313 PWs) bands (ev): -12.5656 -12.5656 -10.1984 -10.1982 -9.4404 -9.4375 -9.3796 -9.3767 -4.9118 -4.9114 -2.4671 -2.4652 -2.1492 -2.1439 -1.7893 -1.7859 -1.5711 -1.5657 0.2068 0.2084 0.5885 0.6055 0.8473 0.8735 1.5361 1.5552 1.7364 1.7491 1.8978 1.8999 2.4939 2.4946 5.6861 5.6919 6.3031 6.3080 6.9461 6.9538 7.1126 7.1164 k =-0.1569 0.1785 0.7576 ( 4319 PWs) bands (ev): -12.5620 -12.5620 -10.2102 -10.2101 -9.4365 -9.4337 -9.3780 -9.3751 -4.8997 -4.8993 -2.4899 -2.4881 -2.1638 -2.1590 -1.7915 -1.7884 -1.5440 -1.5390 0.1687 0.1699 0.6013 0.6181 0.8536 0.8794 1.5554 1.5742 1.7543 1.7672 1.9053 1.9075 2.4933 2.4941 5.6937 5.6994 6.2945 6.2994 6.9387 6.9462 7.0972 7.0992 k =-0.1448 0.1648 0.7576 ( 4318 PWs) bands (ev): -12.5586 -12.5586 -10.2213 -10.2212 -9.4330 -9.4302 -9.3763 -9.3734 -4.8887 -4.8883 -2.5115 -2.5098 -2.1775 -2.1730 -1.7935 -1.7906 -1.5156 -1.5109 0.1294 0.1303 0.6151 0.6315 0.8590 0.8843 1.5746 1.5931 1.7706 1.7838 1.9122 1.9146 2.4929 2.4939 5.6996 5.7052 6.2876 6.2925 6.9215 6.9286 7.0916 7.0923 k =-0.1327 0.1510 0.7576 ( 4308 PWs) bands (ev): -12.5554 -12.5554 -10.2317 -10.2316 -9.4298 -9.4271 -9.3744 -9.3717 -4.8789 -4.8785 -2.5317 -2.5302 -2.1902 -2.1861 -1.7953 -1.7927 -1.4861 -1.4818 0.0896 0.0902 0.6292 0.6454 0.8635 0.8881 1.5935 1.6116 1.7851 1.7987 1.9187 1.9212 2.4927 2.4939 5.7043 5.7097 6.2821 6.2869 6.8968 6.9036 7.0926 7.0944 k =-0.1207 0.1373 0.7576 ( 4306 PWs) bands (ev): -12.5524 -12.5524 -10.2414 -10.2413 -9.4269 -9.4244 -9.3725 -9.3700 -4.8702 -4.8698 -2.5506 -2.5491 -2.2018 -2.1981 -1.7969 -1.7945 -1.4560 -1.4521 0.0496 0.0500 0.6435 0.6593 0.8672 0.8910 1.6120 1.6297 1.7979 1.8117 1.9248 1.9276 2.4927 2.4940 5.7080 5.7132 6.2774 6.2821 6.8681 6.8747 7.0984 7.1011 k =-0.1086 0.1236 0.7576 ( 4308 PWs) bands (ev): -12.5496 -12.5496 -10.2503 -10.2502 -9.4243 -9.4220 -9.3706 -9.3683 -4.8625 -4.8622 -2.5679 -2.5666 -2.2122 -2.2089 -1.7983 -1.7962 -1.4256 -1.4221 0.0102 0.0104 0.6575 0.6730 0.8701 0.8929 1.6298 1.6469 1.8090 1.8228 1.9308 1.9338 2.4927 2.4942 5.7110 5.7160 6.2734 6.2779 6.8380 6.8444 7.1069 7.1102 k =-0.0965 0.1098 0.7576 ( 4309 PWs) bands (ev): -12.5471 -12.5470 -10.2583 -10.2583 -9.4221 -9.4199 -9.3688 -9.3666 -4.8559 -4.8557 -2.5836 -2.5825 -2.2215 -2.2185 -1.7996 -1.7978 -1.3955 -1.3923 -0.0283 -0.0282 0.6712 0.6860 0.8724 0.8939 1.6466 1.6630 1.8183 1.8321 1.9367 1.9398 2.4927 2.4943 5.7136 5.7183 6.2698 6.2741 6.8081 6.8141 7.1167 7.1202 k =-0.0845 0.0961 0.7576 ( 4317 PWs) bands (ev): -12.5448 -12.5448 -10.2655 -10.2655 -9.4201 -9.4182 -9.3670 -9.3651 -4.8503 -4.8500 -2.5977 -2.5967 -2.2296 -2.2270 -1.8007 -1.7991 -1.3662 -1.3634 -0.0651 -0.0650 0.6841 0.6983 0.8741 0.8942 1.6624 1.6779 1.8261 1.8396 1.9424 1.9456 2.4927 2.4944 5.7159 5.7203 6.2665 6.2705 6.7795 6.7851 7.1270 7.1304 k =-0.0724 0.0824 0.7576 ( 4321 PWs) bands (ev): -12.5428 -12.5428 -10.2718 -10.2718 -9.4184 -9.4167 -9.3653 -9.3637 -4.8455 -4.8453 -2.6101 -2.6092 -2.2366 -2.2344 -1.8017 -1.8003 -1.3383 -1.3359 -0.0995 -0.0993 0.6962 0.7094 0.8754 0.8937 1.6768 1.6911 1.8325 1.8453 1.9480 1.9511 2.4927 2.4943 5.7181 5.7220 6.2635 6.2671 6.7530 6.7581 7.1371 7.1403 k =-0.0603 0.0687 0.7576 ( 4319 PWs) bands (ev): -12.5411 -12.5410 -10.2772 -10.2771 -9.4169 -9.4156 -9.3638 -9.3624 -4.8416 -4.8414 -2.6207 -2.6199 -2.2424 -2.2405 -1.8025 -1.8013 -1.3127 -1.3106 -0.1307 -0.1305 0.7073 0.7191 0.8764 0.8926 1.6896 1.7025 1.8377 1.8495 1.9532 1.9562 2.4927 2.4941 5.7202 5.7236 6.2609 6.2641 6.7294 6.7338 7.1465 7.1493 k =-0.0483 0.0549 0.7576 ( 4321 PWs) bands (ev): -12.5396 -12.5396 -10.2816 -10.2815 -9.4157 -9.4146 -9.3625 -9.3614 -4.8385 -4.8383 -2.6294 -2.6288 -2.2471 -2.2456 -1.8031 -1.8022 -1.2901 -1.2884 -0.1579 -0.1577 0.7170 0.7272 0.8773 0.8910 1.7007 1.7118 1.8419 1.8522 1.9580 1.9606 2.4926 2.4939 5.7221 5.7249 6.2587 6.2614 6.7092 6.7129 7.1547 7.1571 k =-0.0362 0.0412 0.7576 ( 4325 PWs) bands (ev): -12.5385 -12.5385 -10.2850 -10.2850 -9.4148 -9.4140 -9.3614 -9.3606 -4.8361 -4.8360 -2.6362 -2.6358 -2.2507 -2.2496 -1.8036 -1.8029 -1.2713 -1.2700 -0.1802 -0.1800 0.7253 0.7334 0.8783 0.8891 1.7100 1.7188 1.8454 1.8537 1.9620 1.9641 2.4926 2.4936 5.7238 5.7259 6.2570 6.2591 6.6930 6.6959 7.1616 7.1634 k =-0.0241 0.0275 0.7576 ( 4323 PWs) bands (ev): -12.5377 -12.5377 -10.2875 -10.2875 -9.4141 -9.4135 -9.3606 -9.3600 -4.8344 -4.8343 -2.6411 -2.6408 -2.2532 -2.2524 -1.8039 -1.8034 -1.2571 -1.2562 -0.1968 -0.1966 0.7318 0.7375 0.8795 0.8869 1.7173 1.7234 1.8483 1.8541 1.9652 1.9667 2.4926 2.4933 5.7252 5.7266 6.2559 6.2574 6.6812 6.6832 7.1668 7.1680 k =-0.0121 0.0137 0.7576 ( 4324 PWs) bands (ev): -12.5372 -12.5372 -10.2890 -10.2890 -9.4136 -9.4133 -9.3600 -9.3598 -4.8334 -4.8334 -2.6440 -2.6439 -2.2546 -2.2542 -1.8040 -1.8038 -1.2482 -1.2478 -0.2070 -0.2070 0.7364 0.7394 0.8809 0.8848 1.7223 1.7255 1.8506 1.8536 1.9674 1.9681 2.4926 2.4930 5.7262 5.7269 6.2554 6.2561 6.6742 6.6752 7.1701 7.1707 k = 0.0000 0.0000 0.7576 ( 4322 PWs) bands (ev): -12.5371 -12.5371 -10.2895 -10.2895 -9.4134 -9.4134 -9.3598 -9.3598 -4.8331 -4.8331 -2.6449 -2.6449 -2.2549 -2.2549 -1.8040 -1.8040 -1.2450 -1.2450 -0.2105 -0.2105 0.7390 0.7390 0.8827 0.8827 1.7251 1.7251 1.8524 1.8524 1.9684 1.9684 2.4928 2.4928 5.7268 5.7268 6.2555 6.2555 6.6722 6.6722 7.1714 7.1714 k = 0.0000 0.0000 0.7576 ( 4322 PWs) bands (ev): -12.5371 -12.5371 -10.2895 -10.2895 -9.4134 -9.4134 -9.3598 -9.3598 -4.8331 -4.8331 -2.6449 -2.6449 -2.2549 -2.2549 -1.8040 -1.8040 -1.2450 -1.2450 -0.2105 -0.2105 0.7390 0.7390 0.8827 0.8827 1.7251 1.7251 1.8524 1.8524 1.9684 1.9684 2.4928 2.4928 5.7268 5.7268 6.2555 6.2555 6.6722 6.6722 7.1714 7.1714 k = 0.0139 0.0122 0.7576 ( 4320 PWs) bands (ev): -12.5371 -12.5371 -10.2895 -10.2895 -9.4134 -9.4134 -9.3598 -9.3598 -4.8330 -4.8330 -2.6439 -2.6438 -2.2551 -2.2551 -1.8068 -1.8065 -1.2439 -1.2437 -0.2110 -0.2109 0.7395 0.7397 0.8840 0.8842 1.7239 1.7248 1.8526 1.8534 1.9680 1.9690 2.4915 2.4918 5.7267 5.7269 6.2563 6.2564 6.6714 6.6715 7.1709 7.1710 k = 0.0278 0.0244 0.7576 ( 4318 PWs) bands (ev): -12.5371 -12.5371 -10.2895 -10.2895 -9.4134 -9.4134 -9.3598 -9.3598 -4.8327 -4.8327 -2.6406 -2.6405 -2.2557 -2.2557 -1.8147 -1.8142 -1.2402 -1.2399 -0.2125 -0.2124 0.7414 0.7417 0.8881 0.8884 1.7210 1.7228 1.8538 1.8556 1.9681 1.9701 2.4880 2.4888 5.7268 5.7272 6.2589 6.2590 6.6691 6.6695 7.1695 7.1696 k = 0.0417 0.0366 0.7576 ( 4318 PWs) bands (ev): -12.5371 -12.5371 -10.2894 -10.2894 -9.4135 -9.4135 -9.3598 -9.3598 -4.8323 -4.8323 -2.6352 -2.6351 -2.2567 -2.2566 -1.8275 -1.8268 -1.2344 -1.2339 -0.2149 -0.2147 0.7444 0.7449 0.8948 0.8953 1.7166 1.7192 1.8563 1.8588 1.9686 1.9714 2.4825 2.4835 5.7269 5.7275 6.2632 6.2633 6.6655 6.6661 7.1671 7.1674 k = 0.0556 0.0488 0.7576 ( 4324 PWs) bands (ev): -12.5371 -12.5371 -10.2894 -10.2894 -9.4136 -9.4136 -9.3599 -9.3599 -4.8318 -4.8318 -2.6277 -2.6275 -2.2580 -2.2579 -1.8447 -1.8438 -1.2268 -1.2262 -0.2181 -0.2179 0.7485 0.7492 0.9039 0.9046 1.7107 1.7140 1.8598 1.8631 1.9695 1.9730 2.4749 2.4763 5.7272 5.7279 6.2691 6.2692 6.6607 6.6614 7.1638 7.1641 k = 0.0694 0.0610 0.7576 ( 4332 PWs) bands (ev): -12.5371 -12.5371 -10.2893 -10.2893 -9.4137 -9.4137 -9.3599 -9.3599 -4.8311 -4.8311 -2.6181 -2.6178 -2.2595 -2.2594 -1.8657 -1.8646 -1.2179 -1.2172 -0.2220 -0.2217 0.7536 0.7545 0.9153 0.9162 1.7035 1.7075 1.8646 1.8685 1.9706 1.9748 2.4654 2.4671 5.7276 5.7284 6.2764 6.2766 6.6547 6.6555 7.1597 7.1600 k = 0.0833 0.0732 0.7576 ( 4334 PWs) bands (ev): -12.5371 -12.5371 -10.2893 -10.2893 -9.4138 -9.4138 -9.3600 -9.3600 -4.8303 -4.8303 -2.6065 -2.6061 -2.2614 -2.2613 -1.8898 -1.8887 -1.2082 -1.2074 -0.2265 -0.2261 0.7596 0.7606 0.9286 0.9296 1.6952 1.6997 1.8704 1.8749 1.9720 1.9766 2.4542 2.4562 5.7281 5.7290 6.2851 6.2852 6.6477 6.6487 7.1546 7.1550 k = 0.0972 0.0854 0.7576 ( 4332 PWs) bands (ev): -12.5371 -12.5371 -10.2892 -10.2892 -9.4139 -9.4139 -9.3601 -9.3601 -4.8294 -4.8294 -2.5929 -2.5924 -2.2634 -2.2633 -1.9166 -1.9154 -1.1980 -1.1972 -0.2313 -0.2309 0.7661 0.7672 0.9436 0.9447 1.6858 1.6907 1.8773 1.8822 1.9736 1.9785 2.4415 2.4438 5.7286 5.7297 6.2948 6.2950 6.6399 6.6410 7.1487 7.1491 k = 0.1111 0.0976 0.7576 ( 4328 PWs) bands (ev): -12.5370 -12.5370 -10.2891 -10.2891 -9.4141 -9.4141 -9.3601 -9.3601 -4.8285 -4.8285 -2.5774 -2.5769 -2.2656 -2.2654 -1.9455 -1.9442 -1.1878 -1.1869 -0.2363 -0.2359 0.7732 0.7743 0.9597 0.9610 1.6757 1.6808 1.8851 1.8904 1.9753 1.9804 2.4276 2.4300 5.7293 5.7304 6.3054 6.3055 6.6316 6.6328 7.1421 7.1425 k = 0.1250 0.1098 0.7576 ( 4330 PWs) bands (ev): -12.5370 -12.5370 -10.2890 -10.2890 -9.4143 -9.4143 -9.3602 -9.3602 -4.8275 -4.8275 -2.5602 -2.5596 -2.2678 -2.2677 -1.9759 -1.9745 -1.1779 -1.1770 -0.2414 -0.2410 0.7804 0.7816 0.9767 0.9781 1.6650 1.6702 1.8939 1.8994 1.9771 1.9823 2.4126 2.4153 5.7301 5.7312 6.3165 6.3167 6.6230 6.6242 7.1349 7.1353 k = 0.1389 0.1221 0.7576 ( 4334 PWs) bands (ev): -12.5370 -12.5370 -10.2889 -10.2889 -9.4144 -9.4144 -9.3603 -9.3603 -4.8266 -4.8265 -2.5413 -2.5407 -2.2700 -2.2699 -2.0073 -2.0060 -1.1685 -1.1677 -0.2464 -0.2460 0.7876 0.7888 0.9940 0.9955 1.6539 1.6592 1.9032 1.9089 1.9790 1.9840 2.3971 2.3998 5.7309 5.7320 6.3279 6.3281 6.6144 6.6155 7.1273 7.1277 k = 0.1528 0.1343 0.7576 ( 4336 PWs) bands (ev): -12.5370 -12.5370 -10.2889 -10.2889 -9.4146 -9.4146 -9.3604 -9.3604 -4.8256 -4.8256 -2.5211 -2.5204 -2.2722 -2.2721 -2.0393 -2.0380 -1.1598 -1.1591 -0.2511 -0.2507 0.7947 0.7958 1.0113 1.0128 1.6429 1.6480 1.9131 1.9187 1.9808 1.9857 2.3813 2.3841 5.7318 5.7328 6.3393 6.3394 6.6059 6.6070 7.1195 7.1198 k = 0.1667 0.1465 0.7576 ( 4332 PWs) bands (ev): -12.5370 -12.5370 -10.2888 -10.2888 -9.4147 -9.4147 -9.3604 -9.3604 -4.8247 -4.8247 -2.4997 -2.4990 -2.2742 -2.2741 -2.0713 -2.0700 -1.1521 -1.1514 -0.2554 -0.2551 0.8013 0.8023 1.0278 1.0293 1.6323 1.6370 1.9231 1.9286 1.9827 1.9872 2.3658 2.3686 5.7326 5.7336 6.3502 6.3503 6.5979 6.5989 7.1117 7.1120 k = 0.1806 0.1587 0.7576 ( 4326 PWs) bands (ev): -12.5370 -12.5370 -10.2887 -10.2887 -9.4148 -9.4148 -9.3605 -9.3605 -4.8239 -4.8239 -2.4775 -2.4768 -2.2760 -2.2759 -2.1027 -2.1015 -1.1453 -1.1448 -0.2593 -0.2590 0.8072 0.8082 1.0433 1.0447 1.6223 1.6265 1.9328 1.9380 1.9845 1.9886 2.3510 2.3537 5.7335 5.7344 6.3603 6.3604 6.5907 6.5916 7.1044 7.1047 k = 0.1944 0.1709 0.7576 ( 4322 PWs) bands (ev): -12.5370 -12.5370 -10.2887 -10.2887 -9.4150 -9.4150 -9.3605 -9.3605 -4.8232 -4.8232 -2.4552 -2.4545 -2.2776 -2.2775 -2.1328 -2.1316 -1.1397 -1.1393 -0.2626 -0.2624 0.8124 0.8132 1.0570 1.0582 1.6134 1.6170 1.9419 1.9465 1.9864 1.9899 2.3377 2.3401 5.7343 5.7350 6.3692 6.3693 6.5844 6.5852 7.0978 7.0980 k = 0.2083 0.1831 0.7576 ( 4320 PWs) bands (ev): -12.5370 -12.5370 -10.2886 -10.2886 -9.4150 -9.4150 -9.3606 -9.3606 -4.8227 -4.8227 -2.4338 -2.4331 -2.2788 -2.2788 -2.1603 -2.1593 -1.1353 -1.1349 -0.2652 -0.2650 0.8166 0.8173 1.0684 1.0694 1.6060 1.6089 1.9498 1.9535 1.9882 1.9910 2.3264 2.3284 5.7350 5.7355 6.3766 6.3767 6.5794 6.5800 7.0922 7.0924 k = 0.2222 0.1953 0.7576 ( 4320 PWs) bands (ev): -12.5370 -12.5370 -10.2886 -10.2886 -9.4151 -9.4151 -9.3606 -9.3606 -4.8223 -4.8223 -2.4149 -2.4143 -2.2798 -2.2798 -2.1836 -2.1828 -1.1321 -1.1318 -0.2671 -0.2670 0.8198 0.8202 1.0770 1.0778 1.6006 1.6026 1.9559 1.9586 1.9899 1.9919 2.3179 2.3193 5.7355 5.7359 6.3821 6.3822 6.5756 6.5760 7.0880 7.0881 k = 0.2361 0.2075 0.7576 ( 4314 PWs) bands (ev): -12.5370 -12.5370 -10.2886 -10.2886 -9.4152 -9.4152 -9.3606 -9.3606 -4.8220 -4.8220 -2.4012 -2.4009 -2.2803 -2.2803 -2.1997 -2.1993 -1.1301 -1.1300 -0.2683 -0.2682 0.8217 0.8220 1.0825 1.0829 1.5974 1.5984 1.9600 1.9614 1.9914 1.9923 2.3127 2.3134 5.7359 5.7361 6.3856 6.3856 6.5734 6.5736 7.0854 7.0854 k = 0.2500 0.2197 0.7576 ( 4320 PWs) bands (ev): -12.5370 -12.5370 -10.2885 -10.2885 -9.4152 -9.4152 -9.3606 -9.3606 -4.8219 -4.8219 -2.3959 -2.3959 -2.2805 -2.2805 -2.2055 -2.2055 -1.1294 -1.1294 -0.2686 -0.2686 0.8225 0.8225 1.0845 1.0845 1.5967 1.5967 1.9619 1.9619 1.9922 1.9922 2.3111 2.3111 5.7361 5.7361 6.3867 6.3867 6.5727 6.5727 7.0845 7.0845 k = 0.2500 0.2197 0.7576 ( 4320 PWs) bands (ev): -12.5370 -12.5370 -10.2885 -10.2885 -9.4152 -9.4152 -9.3606 -9.3606 -4.8219 -4.8219 -2.3959 -2.3959 -2.2805 -2.2805 -2.2055 -2.2055 -1.1294 -1.1294 -0.2686 -0.2686 0.8225 0.8225 1.0845 1.0845 1.5967 1.5967 1.9619 1.9619 1.9922 1.9922 2.3111 2.3111 5.7361 5.7361 6.3867 6.3867 6.5727 6.5727 7.0845 7.0845 k = 0.2411 0.2299 0.7443 ( 4320 PWs) bands (ev): -12.5371 -12.5371 -10.2887 -10.2886 -9.4150 -9.4150 -9.3605 -9.3605 -4.8221 -4.8221 -2.3974 -2.3971 -2.2784 -2.2780 -2.2055 -2.2054 -1.1299 -1.1298 -0.2688 -0.2687 0.8221 0.8224 1.0838 1.0840 1.5949 1.5970 1.9619 1.9625 1.9910 1.9912 2.3107 2.3125 5.7359 5.7360 6.3838 6.3860 6.5751 6.5775 7.0849 7.0850 k = 0.2321 0.2400 0.7310 ( 4328 PWs) bands (ev): -12.5373 -12.5373 -10.2890 -10.2890 -9.4144 -9.4144 -9.3603 -9.3602 -4.8224 -4.8224 -2.4010 -2.4005 -2.2720 -2.2712 -2.2053 -2.2053 -1.1313 -1.1310 -0.2693 -0.2690 0.8212 0.8220 1.0820 1.0824 1.5918 1.5959 1.9617 1.9637 1.9876 1.9889 2.3112 2.3146 5.7356 5.7357 6.3778 6.3820 6.5844 6.5889 7.0862 7.0865 k = 0.2232 0.2502 0.7177 ( 4324 PWs) bands (ev): -12.5376 -12.5376 -10.2895 -10.2895 -9.4134 -9.4134 -9.3598 -9.3597 -4.8230 -4.8230 -2.4062 -2.4056 -2.2619 -2.2608 -2.2051 -2.2050 -1.1335 -1.1331 -0.2700 -0.2695 0.8200 0.8211 1.0790 1.0796 1.5875 1.5934 1.9593 1.9649 1.9827 1.9874 2.3125 2.3173 5.7352 5.7353 6.3699 6.3754 6.5996 6.6057 7.0885 7.0888 k = 0.2143 0.2603 0.7044 ( 4318 PWs) bands (ev): -12.5381 -12.5381 -10.2902 -10.2902 -9.4121 -9.4121 -9.3591 -9.3591 -4.8239 -4.8239 -2.4122 -2.4115 -2.2490 -2.2476 -2.2048 -2.2046 -1.1366 -1.1360 -0.2709 -0.2703 0.8185 0.8200 1.0749 1.0757 1.5820 1.5896 1.9530 1.9630 1.9797 1.9884 2.3143 2.3204 5.7346 5.7348 6.3612 6.3676 6.6196 6.6267 7.0915 7.0919 k = 0.2054 0.2705 0.6911 ( 4318 PWs) bands (ev): -12.5386 -12.5386 -10.2911 -10.2911 -9.4104 -9.4104 -9.3583 -9.3582 -4.8249 -4.8249 -2.4184 -2.4177 -2.2340 -2.2324 -2.2044 -2.2041 -1.1405 -1.1398 -0.2722 -0.2714 0.8169 0.8187 1.0697 1.0707 1.5755 1.5847 1.9431 1.9550 1.9816 1.9921 2.3162 2.3235 5.7341 5.7343 6.3525 6.3594 6.6432 6.6510 7.0953 7.0958 k = 0.1964 0.2807 0.6778 ( 4318 PWs) bands (ev): -12.5393 -12.5393 -10.2922 -10.2922 -9.4084 -9.4084 -9.3573 -9.3572 -4.8262 -4.8262 -2.4244 -2.4237 -2.2175 -2.2155 -2.2038 -2.2032 -1.1452 -1.1445 -0.2737 -0.2728 0.8153 0.8175 1.0633 1.0645 1.5681 1.5787 1.9308 1.9434 1.9861 1.9973 2.3181 2.3262 5.7337 5.7339 6.3443 6.3514 6.6696 6.6778 7.0997 7.1003 k = 0.1875 0.2908 0.6645 ( 4320 PWs) bands (ev): -12.5401 -12.5401 -10.2935 -10.2934 -9.4061 -9.4061 -9.3561 -9.3561 -4.8277 -4.8277 -2.4300 -2.4293 -2.2048 -2.2036 -2.1972 -2.1968 -1.1508 -1.1499 -0.2756 -0.2745 0.8140 0.8164 1.0558 1.0571 1.5600 1.5718 1.9171 1.9301 1.9917 2.0033 2.3197 2.3285 5.7335 5.7337 6.3369 6.3441 6.6981 6.7066 7.1046 7.1053 k = 0.1786 0.3010 0.6512 ( 4320 PWs) bands (ev): -12.5410 -12.5410 -10.2949 -10.2948 -9.4035 -9.4035 -9.3549 -9.3548 -4.8293 -4.8293 -2.4351 -2.4344 -2.2031 -2.2029 -2.1790 -2.1775 -1.1571 -1.1561 -0.2778 -0.2767 0.8131 0.8158 1.0473 1.0487 1.5513 1.5641 1.9026 1.9159 1.9977 2.0097 2.3207 2.3300 5.7336 5.7337 6.3307 6.3378 6.7284 6.7369 7.1099 7.1107 k = 0.1696 0.3111 0.6379 ( 4322 PWs) bands (ev): -12.5420 -12.5420 -10.2964 -10.2963 -9.4006 -9.4006 -9.3535 -9.3534 -4.8311 -4.8311 -2.4395 -2.4388 -2.2023 -2.2023 -2.1589 -2.1572 -1.1642 -1.1631 -0.2804 -0.2792 0.8127 0.8157 1.0377 1.0392 1.5420 1.5556 1.8878 1.9013 2.0038 2.0160 2.3209 2.3305 5.7341 5.7342 6.3255 6.3325 6.7599 6.7684 7.1155 7.1164 k = 0.1607 0.3213 0.6246 ( 4324 PWs) bands (ev): -12.5430 -12.5430 -10.2980 -10.2979 -9.3976 -9.3976 -9.3520 -9.3519 -4.8330 -4.8330 -2.4432 -2.4425 -2.2016 -2.2016 -2.1380 -2.1362 -1.1720 -1.1708 -0.2834 -0.2820 0.8131 0.8164 1.0272 1.0287 1.5323 1.5465 1.8731 1.8867 2.0096 2.0220 2.3203 2.3301 5.7352 5.7352 6.3215 6.3283 6.7923 6.8007 7.1213 7.1223 k = 0.1518 0.3315 0.6113 ( 4326 PWs) bands (ev): -12.5441 -12.5441 -10.2997 -10.2996 -9.3944 -9.3943 -9.3504 -9.3503 -4.8350 -4.8350 -2.4462 -2.4456 -2.2010 -2.2010 -2.1165 -2.1146 -1.1805 -1.1792 -0.2868 -0.2853 0.8145 0.8179 1.0158 1.0173 1.5220 1.5367 1.8589 1.8724 2.0151 2.0275 2.3187 2.3287 5.7367 5.7367 6.3187 6.3252 6.8254 6.8336 7.1273 7.1283 k = 0.1429 0.3416 0.5980 ( 4330 PWs) bands (ev): -12.5452 -12.5452 -10.3015 -10.3014 -9.3910 -9.3910 -9.3488 -9.3487 -4.8371 -4.8371 -2.4485 -2.4480 -2.2004 -2.2003 -2.0945 -2.0925 -1.1896 -1.1882 -0.2905 -0.2890 0.8169 0.8206 1.0036 1.0051 1.5113 1.5264 1.8453 1.8587 2.0200 2.0325 2.3162 2.3262 5.7388 5.7389 6.3170 6.3232 6.8587 6.8667 7.1333 7.1343 k = 0.1339 0.3518 0.5847 ( 4326 PWs) bands (ev): -12.5464 -12.5464 -10.3033 -10.3032 -9.3876 -9.3875 -9.3471 -9.3470 -4.8392 -4.8392 -2.4503 -2.4497 -2.1998 -2.1997 -2.0723 -2.0703 -1.1992 -1.1978 -0.2946 -0.2930 0.8205 0.8243 0.9908 0.9922 1.5002 1.5155 1.8326 1.8457 2.0244 2.0368 2.3128 2.3227 5.7415 5.7416 6.3162 6.3221 6.8921 6.8998 7.1393 7.1404 k = 0.1250 0.3619 0.5714 ( 4320 PWs) bands (ev): -12.5476 -12.5476 -10.3051 -10.3050 -9.3841 -9.3840 -9.3454 -9.3453 -4.8413 -4.8413 -2.4514 -2.4508 -2.1992 -2.1991 -2.0499 -2.0479 -1.2094 -1.2079 -0.2989 -0.2974 0.8253 0.8293 0.9775 0.9788 1.4887 1.5040 1.8209 1.8337 2.0281 2.0403 2.3086 2.3183 5.7448 5.7449 6.3164 6.3219 6.9252 6.9326 7.1453 7.1464 k = 0.1161 0.3721 0.5581 ( 4324 PWs) bands (ev): -12.5488 -12.5487 -10.3069 -10.3068 -9.3806 -9.3806 -9.3437 -9.3436 -4.8435 -4.8435 -2.4519 -2.4515 -2.1987 -2.1986 -2.0276 -2.0255 -1.2200 -1.2184 -0.3035 -0.3020 0.8312 0.8355 0.9639 0.9651 1.4768 1.4921 1.8103 1.8227 2.0312 2.0431 2.3036 2.3130 5.7485 5.7487 6.3173 6.3224 6.9578 6.9649 7.1511 7.1522 k = 0.1071 0.3823 0.5448 ( 4320 PWs) bands (ev): -12.5499 -12.5499 -10.3087 -10.3086 -9.3771 -9.3771 -9.3421 -9.3420 -4.8456 -4.8456 -2.4520 -2.4516 -2.1982 -2.1981 -2.0055 -2.0034 -1.2309 -1.2293 -0.3083 -0.3067 0.8384 0.8428 0.9502 0.9513 1.4645 1.4796 1.8009 1.8128 2.0337 2.0452 2.2979 2.3071 5.7528 5.7530 6.3189 6.3236 6.9896 6.9963 7.1569 7.1580 k = 0.0982 0.3924 0.5316 ( 4316 PWs) bands (ev): -12.5510 -12.5510 -10.3104 -10.3104 -9.3738 -9.3738 -9.3405 -9.3404 -4.8476 -4.8476 -2.4517 -2.4513 -2.1978 -2.1977 -1.9837 -1.9816 -1.2420 -1.2404 -0.3131 -0.3116 0.8465 0.8511 0.9366 0.9375 1.4520 1.4667 1.7927 1.8041 2.0356 2.0467 2.2918 2.3006 5.7573 5.7576 6.3210 6.3253 7.0203 7.0265 7.1625 7.1635 k = 0.0893 0.4026 0.5183 ( 4314 PWs) bands (ev): -12.5521 -12.5521 -10.3121 -10.3120 -9.3705 -9.3705 -9.3390 -9.3389 -4.8496 -4.8496 -2.4511 -2.4508 -2.1974 -2.1973 -1.9626 -1.9605 -1.2532 -1.2516 -0.3180 -0.3165 0.8554 0.8602 0.9236 0.9243 1.4393 1.4535 1.7857 1.7964 2.0370 2.0475 2.2855 2.2937 5.7621 5.7625 6.3235 6.3274 7.0496 7.0554 7.1678 7.1689 k = 0.0804 0.4127 0.5050 ( 4308 PWs) bands (ev): -12.5531 -12.5531 -10.3136 -10.3136 -9.3675 -9.3675 -9.3375 -9.3374 -4.8514 -4.8514 -2.4503 -2.4499 -2.1971 -2.1970 -1.9422 -1.9402 -1.2644 -1.2628 -0.3228 -0.3214 0.8646 0.8695 0.9117 0.9121 1.4265 1.4401 1.7799 1.7897 2.0380 2.0477 2.2789 2.2867 5.7671 5.7674 6.3262 6.3298 7.0773 7.0826 7.1730 7.1740 k = 0.0714 0.4229 0.4917 ( 4308 PWs) bands (ev): -12.5541 -12.5541 -10.3151 -10.3150 -9.3646 -9.3646 -9.3362 -9.3361 -4.8532 -4.8532 -2.4492 -2.4490 -2.1968 -2.1967 -1.9228 -1.9209 -1.2753 -1.2738 -0.3273 -0.3261 0.8726 0.8775 0.9022 0.9024 1.4138 1.4266 1.7751 1.7841 2.0386 2.0476 2.2725 2.2796 5.7720 5.7723 6.3291 6.3322 7.1031 7.1079 7.1779 7.1788 k = 0.0625 0.4331 0.4784 ( 4312 PWs) bands (ev): -12.5550 -12.5550 -10.3164 -10.3164 -9.3620 -9.3620 -9.3350 -9.3349 -4.8547 -4.8547 -2.4481 -2.4479 -2.1966 -2.1965 -1.9047 -1.9029 -1.2857 -1.2843 -0.3316 -0.3305 0.8748 0.8783 0.8997 0.9011 1.4014 1.4133 1.7712 1.7793 2.0390 2.0471 2.2663 2.2727 5.7767 5.7771 6.3320 6.3347 7.1266 7.1309 7.1824 7.1833 k = 0.0536 0.4432 0.4651 ( 4314 PWs) bands (ev): -12.5557 -12.5557 -10.3176 -10.3176 -9.3597 -9.3597 -9.3339 -9.3338 -4.8561 -4.8561 -2.4470 -2.4468 -2.1964 -2.1963 -1.8881 -1.8865 -1.2955 -1.2942 -0.3355 -0.3345 0.8694 0.8714 0.9058 0.9084 1.3897 1.4004 1.7683 1.7754 2.0392 2.0463 2.2605 2.2662 5.7812 5.7815 6.3347 6.3371 7.1476 7.1514 7.1867 7.1874 k = 0.0446 0.4534 0.4518 ( 4318 PWs) bands (ev): -12.5564 -12.5564 -10.3186 -10.3186 -9.3577 -9.3576 -9.3329 -9.3329 -4.8574 -4.8574 -2.4459 -2.4457 -2.1963 -2.1962 -1.8734 -1.8720 -1.3044 -1.3033 -0.3390 -0.3381 0.8620 0.8632 0.9148 0.9177 1.3789 1.3883 1.7661 1.7721 2.0394 2.0454 2.2554 2.2602 5.7852 5.7855 6.3373 6.3392 7.1658 7.1691 7.1906 7.1912 k = 0.0357 0.4635 0.4385 ( 4316 PWs) bands (ev): -12.5570 -12.5570 -10.3195 -10.3194 -9.3560 -9.3559 -9.3321 -9.3321 -4.8584 -4.8584 -2.4449 -2.4448 -2.1961 -2.1961 -1.8607 -1.8595 -1.3122 -1.3112 -0.3419 -0.3412 0.8551 0.8559 0.9238 0.9265 1.3695 1.3773 1.7646 1.7695 2.0395 2.0444 2.2510 2.2550 5.7887 5.7889 6.3395 6.3411 7.1806 7.1833 7.1945 7.1949 k = 0.0268 0.4737 0.4252 ( 4322 PWs) bands (ev): -12.5574 -12.5574 -10.3201 -10.3201 -9.3546 -9.3546 -9.3315 -9.3315 -4.8592 -4.8592 -2.4441 -2.4440 -2.1960 -2.1960 -1.8505 -1.8496 -1.3185 -1.3177 -0.3442 -0.3436 0.8494 0.8500 0.9318 0.9340 1.3618 1.3679 1.7637 1.7675 2.0397 2.0434 2.2476 2.2506 5.7915 5.7917 6.3414 6.3426 7.1907 7.1923 7.1993 7.2000 k = 0.0179 0.4839 0.4119 ( 4322 PWs) bands (ev): -12.5577 -12.5577 -10.3206 -10.3206 -9.3536 -9.3536 -9.3311 -9.3310 -4.8598 -4.8598 -2.4434 -2.4434 -2.1960 -2.1959 -1.8429 -1.8423 -1.3231 -1.3226 -0.3458 -0.3455 0.8452 0.8455 0.9382 0.9397 1.3563 1.3605 1.7633 1.7659 2.0400 2.0425 2.2452 2.2472 5.7936 5.7937 6.3428 6.3436 7.1951 7.1959 7.2058 7.2066 k = 0.0089 0.4940 0.3986 ( 4318 PWs) bands (ev): -12.5579 -12.5579 -10.3209 -10.3209 -9.3531 -9.3531 -9.3308 -9.3308 -4.8601 -4.8601 -2.4431 -2.4430 -2.1959 -2.1959 -1.8382 -1.8379 -1.3260 -1.3257 -0.3468 -0.3466 0.8426 0.8428 0.9423 0.9432 1.3533 1.3554 1.7634 1.7647 2.0404 2.0416 2.2440 2.2450 5.7949 5.7949 6.3438 6.3442 7.1970 7.1973 7.2107 7.2112 k = 0.0000 0.5042 0.3853 ( 4318 PWs) bands (ev): -12.5580 -12.5580 -10.3210 -10.3210 -9.3529 -9.3529 -9.3307 -9.3307 -4.8602 -4.8602 -2.4429 -2.4429 -2.1959 -2.1959 -1.8365 -1.8365 -1.3268 -1.3268 -0.3471 -0.3471 0.8418 0.8418 0.9440 0.9440 1.3530 1.3530 1.7638 1.7638 2.0409 2.0409 2.2439 2.2439 5.7953 5.7953 6.3443 6.3443 7.1977 7.1977 7.2126 7.2126 k = 0.0000 0.5042 0.3853 ( 4318 PWs) bands (ev): -12.5580 -12.5580 -10.3210 -10.3210 -9.3529 -9.3529 -9.3307 -9.3307 -4.8602 -4.8602 -2.4429 -2.4429 -2.1959 -2.1959 -1.8365 -1.8365 -1.3268 -1.3268 -0.3471 -0.3471 0.8418 0.8418 0.9440 0.9440 1.3530 1.3530 1.7638 1.7638 2.0409 2.0409 2.2439 2.2439 5.7953 5.7953 6.3443 6.3443 7.1977 7.1977 7.2126 7.2126 k = 0.0164 0.5095 0.3784 ( 4314 PWs) bands (ev): -12.5580 -12.5580 -10.3207 -10.3207 -9.3552 -9.3538 -9.3303 -9.3289 -4.8600 -4.8600 -2.4417 -2.4416 -2.1957 -2.1956 -1.8370 -1.8366 -1.3302 -1.3295 -0.3446 -0.3439 0.8398 0.8423 0.9431 0.9469 1.3518 1.3534 1.7640 1.7649 2.0399 2.0417 2.2430 2.2441 5.7938 5.7939 6.3420 6.3431 7.1946 7.1976 7.2120 7.2147 k = 0.0328 0.5148 0.3714 ( 4311 PWs) bands (ev): -12.5580 -12.5580 -10.3197 -10.3197 -9.3598 -9.3576 -9.3282 -9.3259 -4.8595 -4.8594 -2.4380 -2.4377 -2.1948 -2.1947 -1.8381 -1.8374 -1.3393 -1.3381 -0.3366 -0.3353 0.8363 0.8411 0.9442 0.9514 1.3500 1.3531 1.7655 1.7671 2.0386 2.0421 2.2415 2.2436 5.7892 5.7895 6.3364 6.3385 7.1896 7.1941 7.2135 7.2170 k = 0.0493 0.5201 0.3644 ( 4307 PWs) bands (ev): -12.5579 -12.5579 -10.3181 -10.3181 -9.3658 -9.3632 -9.3254 -9.3228 -4.8585 -4.8584 -2.4319 -2.4314 -2.1934 -2.1932 -1.8399 -1.8388 -1.3540 -1.3521 -0.3235 -0.3215 0.8320 0.8385 0.9471 0.9572 1.3474 1.3520 1.7681 1.7707 2.0370 2.0422 2.2393 2.2424 5.7819 5.7823 6.3276 6.3306 7.1830 7.1882 7.2160 7.2191 k = 0.0657 0.5255 0.3575 ( 4311 PWs) bands (ev): -12.5579 -12.5578 -10.3158 -10.3158 -9.3726 -9.3698 -9.3225 -9.3198 -4.8573 -4.8572 -2.4233 -2.4227 -2.1913 -2.1911 -1.8423 -1.8408 -1.3735 -1.3710 -0.3058 -0.3033 0.8271 0.8347 0.9514 0.9638 1.3439 1.3500 1.7720 1.7755 2.0352 2.0420 2.2365 2.2406 5.7719 5.7723 6.3159 6.3197 7.1751 7.1808 7.2189 7.2210 k = 0.0821 0.5308 0.3505 ( 4308 PWs) bands (ev): -12.5578 -12.5578 -10.3129 -10.3129 -9.3799 -9.3771 -9.3200 -9.3171 -4.8559 -4.8557 -2.4124 -2.4116 -2.1886 -2.1882 -1.8452 -1.8433 -1.3971 -1.3942 -0.2843 -0.2813 0.8219 0.8302 0.9568 0.9711 1.3393 1.3468 1.7772 1.7816 2.0331 2.0414 2.2331 2.2381 5.7594 5.7599 6.3017 6.3063 7.1658 7.1722 7.2219 7.2228 k = 0.0985 0.5361 0.3435 ( 4307 PWs) bands (ev): -12.5577 -12.5577 -10.3094 -10.3093 -9.3878 -9.3850 -9.3179 -9.3150 -4.8543 -4.8541 -2.3992 -2.3982 -2.1850 -2.1846 -1.8487 -1.8464 -1.4241 -1.4207 -0.2597 -0.2562 0.8167 0.8254 0.9629 0.9786 1.3335 1.3423 1.7836 1.7891 2.0306 2.0404 2.2290 2.2349 5.7447 5.7452 6.2856 6.2907 7.1554 7.1624 7.2246 7.2250 k = 0.1150 0.5414 0.3366 ( 4307 PWs) bands (ev): -12.5577 -12.5577 -10.3052 -10.3052 -9.3960 -9.3931 -9.3163 -9.3134 -4.8527 -4.8525 -2.3840 -2.3828 -2.1805 -2.1801 -1.8527 -1.8499 -1.4539 -1.4500 -0.2327 -0.2288 0.8118 0.8205 0.9695 0.9861 1.3262 1.3364 1.7911 1.7978 2.0279 2.0390 2.2244 2.2310 5.7281 5.7286 6.2682 6.2736 7.1437 7.1512 7.2267 7.2283 k = 0.1314 0.5467 0.3296 ( 4303 PWs) bands (ev): -12.5577 -12.5577 -10.3005 -10.3004 -9.4044 -9.4016 -9.3152 -9.3123 -4.8513 -4.8511 -2.3667 -2.3654 -2.1751 -2.1747 -1.8570 -1.8538 -1.4856 -1.4813 -0.2040 -0.1998 0.8073 0.8157 0.9762 0.9936 1.3175 1.3287 1.7997 1.8076 2.0249 2.0371 2.2193 2.2266 5.7100 5.7105 6.2500 6.2557 7.1306 7.1384 7.2293 7.2320 k = 0.1478 0.5521 0.3227 ( 4304 PWs) bands (ev): -12.5578 -12.5578 -10.2951 -10.2951 -9.4129 -9.4101 -9.3145 -9.3117 -4.8502 -4.8499 -2.3476 -2.3461 -2.1686 -2.1682 -1.8617 -1.8580 -1.5187 -1.5140 -0.1743 -0.1697 0.8032 0.8113 0.9830 1.0009 1.3070 1.3193 1.8091 1.8183 2.0215 2.0349 2.2139 2.2217 5.6905 5.6910 6.2318 6.2376 7.1159 7.1237 7.2327 7.2364 k = 0.1642 0.5574 0.3157 ( 4298 PWs) bands (ev): -12.5579 -12.5579 -10.2892 -10.2891 -9.4215 -9.4188 -9.3144 -9.3115 -4.8495 -4.8492 -2.3270 -2.3253 -2.1610 -2.1605 -1.8665 -1.8623 -1.5526 -1.5476 -0.1439 -0.1391 0.7996 0.8072 0.9898 1.0080 1.2949 1.3080 1.8190 1.8296 2.0179 2.0323 2.2082 2.2163 5.6702 5.6706 6.2143 6.2200 7.0994 7.1070 7.2372 7.2417 k = 0.1806 0.5627 0.3087 ( 4302 PWs) bands (ev): -12.5582 -12.5582 -10.2827 -10.2826 -9.4301 -9.4273 -9.3147 -9.3119 -4.8494 -4.8491 -2.3049 -2.3031 -2.1522 -2.1517 -1.8715 -1.8667 -1.5870 -1.5816 -0.1135 -0.1084 0.7965 0.8035 0.9964 1.0147 1.2810 1.2947 1.8289 1.8411 2.0140 2.0293 2.2025 2.2108 5.6492 5.6496 6.1981 6.2036 7.0809 7.0880 7.2433 7.2482 k = 0.1971 0.5680 0.3018 ( 4298 PWs) bands (ev): -12.5586 -12.5586 -10.2757 -10.2756 -9.4385 -9.4358 -9.3155 -9.3126 -4.8501 -4.8498 -2.2817 -2.2797 -2.1423 -2.1416 -1.8764 -1.8710 -1.6213 -1.6155 -0.0833 -0.0780 0.7938 0.8001 1.0029 1.0211 1.2655 1.2797 1.8383 1.8522 2.0098 2.0261 2.1972 2.2054 5.6279 5.6282 6.1838 6.1890 7.0606 7.0670 7.2509 7.2562 k = 0.2135 0.5734 0.2948 ( 4294 PWs) bands (ev): -12.5591 -12.5591 -10.2682 -10.2681 -9.4467 -9.4440 -9.3166 -9.3138 -4.8517 -4.8514 -2.2576 -2.2554 -2.1312 -2.1303 -1.8809 -1.8749 -1.6552 -1.6490 -0.0537 -0.0481 0.7915 0.7970 1.0094 1.0271 1.2484 1.2629 1.8465 1.8622 2.0052 2.0226 2.1927 2.2006 5.6065 5.6069 6.1720 6.1768 7.0385 7.0443 7.2603 7.2658 k = 0.2299 0.5787 0.2878 ( 4300 PWs) bands (ev): -12.5598 -12.5598 -10.2602 -10.2601 -9.4545 -9.4519 -9.3181 -9.3153 -4.8544 -4.8540 -2.2329 -2.2306 -2.1192 -2.1179 -1.8848 -1.8781 -1.6884 -1.6817 -0.0249 -0.0191 0.7892 0.7941 1.0158 1.0329 1.2300 1.2445 1.8528 1.8704 2.0001 2.0185 2.1897 2.1970 5.5853 5.5858 6.1630 6.1674 7.0151 7.0202 7.2714 7.2770 k = 0.2463 0.5840 0.2809 ( 4300 PWs) bands (ev): -12.5607 -12.5607 -10.2517 -10.2516 -9.4620 -9.4594 -9.3199 -9.3172 -4.8583 -4.8579 -2.2079 -2.2054 -2.1065 -2.1048 -1.8878 -1.8802 -1.7207 -1.7135 0.0030 0.0090 0.7867 0.7911 1.0222 1.0386 1.2106 1.2249 1.8566 1.8759 1.9941 2.0137 2.1890 2.1954 5.5646 5.5653 6.1572 6.1611 6.9910 6.9954 7.2841 7.2897 k = 0.2628 0.5893 0.2739 ( 4300 PWs) bands (ev): -12.5619 -12.5618 -10.2427 -10.2426 -9.4689 -9.4664 -9.3220 -9.3193 -4.8635 -4.8631 -2.1829 -2.1803 -2.0933 -2.0912 -1.8893 -1.8808 -1.7517 -1.7439 0.0297 0.0359 0.7837 0.7878 1.0287 1.0440 1.1907 1.2046 1.8575 1.8781 1.9866 2.0073 2.1911 2.1966 5.5447 5.5454 6.1549 6.1583 6.9666 6.9704 7.2984 7.3039 k = 0.2792 0.5946 0.2669 ( 4293 PWs) bands (ev): -12.5632 -12.5632 -10.2333 -10.2333 -9.4752 -9.4728 -9.3243 -9.3217 -4.8701 -4.8697 -2.1584 -2.1555 -2.0803 -2.0778 -1.8888 -1.8792 -1.7812 -1.7726 0.0553 0.0617 0.7798 0.7838 1.0352 1.0493 1.1708 1.1840 1.8553 1.8769 1.9773 1.9988 2.1965 2.2013 5.5256 5.5265 6.1562 6.1590 6.9428 6.9459 7.3140 7.3193 k = 0.2956 0.6000 0.2600 ( 4299 PWs) bands (ev): -12.5649 -12.5648 -10.2235 -10.2235 -9.4809 -9.4785 -9.3268 -9.3242 -4.8782 -4.8779 -2.1349 -2.1319 -2.0677 -2.0651 -1.8858 -1.8750 -1.8090 -1.7992 0.0797 0.0862 0.7746 0.7788 1.0416 1.0541 1.1520 1.1640 1.8501 1.8721 1.9657 1.9875 2.2055 2.2097 5.5077 5.5086 6.1612 6.1635 6.9199 6.9226 7.3306 7.3358 k = 0.3120 0.6053 0.2530 ( 4305 PWs) bands (ev): -12.5668 -12.5668 -10.2134 -10.2133 -9.4859 -9.4835 -9.3294 -9.3269 -4.8878 -4.8875 -2.1136 -2.1105 -2.0553 -2.0530 -1.8803 -1.8677 -1.8346 -1.8228 0.1029 0.1095 0.7679 0.7723 1.0474 1.0575 1.1359 1.1459 1.8421 1.8640 1.9515 1.9734 2.2176 2.2215 5.4910 5.4921 6.1699 6.1716 6.8987 6.9009 7.3479 7.3530 k = 0.3284 0.6106 0.2461 ( 4292 PWs) bands (ev): -12.5691 -12.5690 -10.2028 -10.2028 -9.4900 -9.4877 -9.3322 -9.3297 -4.8991 -4.8988 -2.0964 -2.0933 -2.0420 -2.0407 -1.8747 -1.8608 -1.8536 -1.8402 0.1250 0.1316 0.7593 0.7639 1.0512 1.0575 1.1249 1.1317 1.8315 1.8528 1.9350 1.9563 2.2324 2.2360 5.4758 5.4769 6.1823 6.1834 6.8797 6.8816 7.3656 7.3706 k = 0.3449 0.6159 0.2391 ( 4295 PWs) bands (ev): -12.5716 -12.5716 -10.1919 -10.1919 -9.4934 -9.4911 -9.3351 -9.3326 -4.9119 -4.9117 -2.0855 -2.0822 -2.0270 -2.0268 -1.8783 -1.8779 -1.8422 -1.8418 0.1460 0.1527 0.7488 0.7531 1.0506 1.0533 1.1209 1.1246 1.8185 1.8386 1.9165 1.9367 2.2491 2.2526 5.4622 5.4634 6.1981 6.1988 6.8635 6.8650 7.3833 7.3882 k = 0.3449 0.6159 0.2391 ( 4295 PWs) bands (ev): -12.5716 -12.5716 -10.1919 -10.1919 -9.4934 -9.4911 -9.3351 -9.3326 -4.9119 -4.9117 -2.0855 -2.0822 -2.0270 -2.0268 -1.8783 -1.8779 -1.8422 -1.8418 0.1460 0.1527 0.7488 0.7531 1.0506 1.0533 1.1209 1.1246 1.8185 1.8386 1.9165 1.9367 2.2491 2.2526 5.4622 5.4634 6.1981 6.1988 6.8635 6.8650 7.3833 7.3882 k = 0.3535 0.6061 0.2258 ( 4293 PWs) bands (ev): -12.5771 -12.5770 -10.1703 -10.1702 -9.4987 -9.4965 -9.3405 -9.3381 -4.9393 -4.9390 -2.0714 -2.0681 -1.9976 -1.9972 -1.9025 -1.9016 -1.8191 -1.8188 0.1844 0.1910 0.7266 0.7304 1.0410 1.0440 1.1186 1.1214 1.7887 1.8048 1.8812 1.8977 2.2822 2.2855 5.4390 5.4402 6.2342 6.2344 6.8361 6.8372 7.4176 7.4223 k = 0.3621 0.5963 0.2125 ( 4299 PWs) bands (ev): -12.5828 -12.5828 -10.1478 -10.1477 -9.5039 -9.5018 -9.3457 -9.3434 -4.9689 -4.9687 -2.0585 -2.0550 -1.9675 -1.9670 -1.9225 -1.9216 -1.7948 -1.7947 0.2210 0.2277 0.7045 0.7080 1.0308 1.0341 1.1172 1.1192 1.7528 1.7634 1.8493 1.8607 2.3150 2.3180 5.4177 5.4191 6.2751 6.2754 6.8110 6.8116 7.4529 7.4575 k = 0.3707 0.5865 0.1992 ( 4287 PWs) bands (ev): -12.5887 -12.5887 -10.1246 -10.1246 -9.5090 -9.5070 -9.3506 -9.3485 -5.0004 -5.0002 -2.0471 -2.0437 -1.9436 -1.9425 -1.9315 -1.9306 -1.7703 -1.7701 0.2562 0.2628 0.6828 0.6860 1.0198 1.0234 1.1166 1.1180 1.7113 1.7167 1.8195 1.8258 2.3473 2.3500 5.3985 5.3999 6.3203 6.3211 6.7885 6.7887 7.4883 7.4927 k = 0.3793 0.5767 0.1860 ( 4291 PWs) bands (ev): -12.5948 -12.5948 -10.1011 -10.1010 -9.5138 -9.5119 -9.3554 -9.3534 -5.0332 -5.0330 -2.0380 -2.0347 -1.9514 -1.9500 -1.9036 -1.9022 -1.7458 -1.7453 0.2900 0.2966 0.6615 0.6644 1.0080 1.0118 1.1171 1.1179 1.6658 1.6670 1.7902 1.7926 2.3787 2.3811 5.3814 5.3828 6.3690 6.3703 6.7685 6.7687 7.5232 7.5274 k = 0.3880 0.5669 0.1727 ( 4274 PWs) bands (ev): -12.6009 -12.6009 -10.0775 -10.0774 -9.5183 -9.5166 -9.3599 -9.3580 -5.0667 -5.0666 -2.0318 -2.0290 -1.9568 -1.9558 -1.8721 -1.8705 -1.7214 -1.7207 0.3226 0.3293 0.6408 0.6436 0.9951 0.9991 1.1186 1.1191 1.6160 1.6178 1.7601 1.7605 2.4092 2.4113 5.3663 5.3677 6.4204 6.4222 6.7513 6.7516 7.5567 7.5607 k = 0.3966 0.5571 0.1594 ( 4282 PWs) bands (ev): -12.6070 -12.6069 -10.0541 -10.0540 -9.5226 -9.5210 -9.3641 -9.3624 -5.1005 -5.1003 -2.0291 -2.0268 -1.9571 -1.9566 -1.8405 -1.8388 -1.6975 -1.6965 0.3543 0.3609 0.6208 0.6234 0.9810 0.9852 1.1213 1.1214 1.5650 1.5689 1.7280 1.7302 2.4385 2.4404 5.3531 5.3546 6.4732 6.4755 6.7368 6.7374 7.5884 7.5922 k = 0.4052 0.5473 0.1461 ( 4286 PWs) bands (ev): -12.6128 -12.6128 -10.0312 -10.0312 -9.5267 -9.5251 -9.3681 -9.3665 -5.1340 -5.1338 -2.0290 -2.0274 -1.9535 -1.9534 -1.8093 -1.8073 -1.6743 -1.6729 0.3851 0.3917 0.6016 0.6042 0.9656 0.9700 1.1251 1.1251 1.5150 1.5202 1.6960 1.6994 2.4664 2.4680 5.3418 5.3433 6.5262 6.5288 6.7249 6.7256 7.6179 7.6216 k = 0.4138 0.5375 0.1328 ( 4290 PWs) bands (ev): -12.6185 -12.6185 -10.0091 -10.0090 -9.5304 -9.5290 -9.3718 -9.3703 -5.1666 -5.1664 -2.0304 -2.0294 -1.9479 -1.9474 -1.7788 -1.7767 -1.6519 -1.6503 0.4152 0.4217 0.5836 0.5861 0.9489 0.9535 1.1300 1.1302 1.4665 1.4726 1.6640 1.6681 2.4927 2.4941 5.3322 5.3337 6.5777 6.5807 6.7155 6.7163 7.6450 7.6484 k = 0.4224 0.5277 0.1195 ( 4292 PWs) bands (ev): -12.6238 -12.6238 -9.9880 -9.9880 -9.5339 -9.5326 -9.3751 -9.3738 -5.1978 -5.1977 -2.0322 -2.0316 -1.9411 -1.9404 -1.7494 -1.7471 -1.6307 -1.6289 0.4445 0.4511 0.5668 0.5692 0.9309 0.9356 1.1363 1.1365 1.4205 1.4271 1.6322 1.6368 2.5172 2.5184 5.3243 5.3257 6.6263 6.6296 6.7082 6.7091 7.6694 7.6726 k = 0.4311 0.5179 0.1063 ( 4294 PWs) bands (ev): -12.6288 -12.6287 -9.9683 -9.9683 -9.5370 -9.5358 -9.3782 -9.3770 -5.2272 -5.2271 -2.0340 -2.0337 -1.9340 -1.9332 -1.7216 -1.7191 -1.6110 -1.6090 0.4727 0.4793 0.5521 0.5542 0.9116 0.9164 1.1437 1.1439 1.3775 1.3843 1.6009 1.6057 2.5397 2.5407 5.3178 5.3191 6.6706 6.6737 6.7027 6.7039 7.6912 7.6941 k = 0.4397 0.5080 0.0930 ( 4308 PWs) bands (ev): -12.6333 -12.6333 -9.9503 -9.9502 -9.5397 -9.5387 -9.3809 -9.3798 -5.2543 -5.2542 -2.0355 -2.0354 -1.9272 -1.9263 -1.6956 -1.6931 -1.5929 -1.5908 0.4978 0.5044 0.5414 0.5434 0.8911 0.8959 1.1522 1.1524 1.3381 1.3449 1.5705 1.5753 2.5600 2.5609 5.3126 5.3138 6.6987 6.6987 6.7092 6.7136 7.7101 7.7127 k = 0.4483 0.4982 0.0797 ( 4308 PWs) bands (ev): -12.6373 -12.6373 -9.9340 -9.9340 -9.5421 -9.5413 -9.3832 -9.3823 -5.2786 -5.2786 -2.0367 -2.0366 -1.9209 -1.9200 -1.6719 -1.6694 -1.5767 -1.5745 0.5093 0.5140 0.5457 0.5492 0.8695 0.8743 1.1615 1.1618 1.3029 1.3095 1.5415 1.5461 2.5780 2.5787 5.3086 5.3097 6.6961 6.6966 6.7412 6.7449 7.7264 7.7287 k = 0.4569 0.4884 0.0664 ( 4304 PWs) bands (ev): -12.6408 -12.6408 -9.9199 -9.9198 -9.5442 -9.5435 -9.3852 -9.3844 -5.2999 -5.2998 -2.0375 -2.0375 -1.9153 -1.9145 -1.6509 -1.6485 -1.5626 -1.5605 0.5041 0.5072 0.5679 0.5727 0.8469 0.8518 1.1713 1.1717 1.2726 1.2788 1.5144 1.5187 2.5936 2.5941 5.3055 5.3065 6.6944 6.6950 6.7666 6.7699 7.7400 7.7420 k = 0.4655 0.4786 0.0531 ( 4304 PWs) bands (ev): -12.6437 -12.6437 -9.9080 -9.9080 -9.5459 -9.5453 -9.3868 -9.3862 -5.3178 -5.3177 -2.0381 -2.0381 -1.9106 -1.9099 -1.6329 -1.6307 -1.5508 -1.5488 0.4963 0.4987 0.5942 0.5992 0.8236 0.8285 1.1808 1.1814 1.2476 1.2533 1.4899 1.4937 2.6065 2.6069 5.3033 5.3041 6.6935 6.6939 6.7857 6.7884 7.7511 7.7527 k = 0.4741 0.4688 0.0398 ( 4308 PWs) bands (ev): -12.6460 -12.6460 -9.8986 -9.8985 -9.5472 -9.5467 -9.3881 -9.3876 -5.3320 -5.3319 -2.0385 -2.0384 -1.9068 -1.9063 -1.6184 -1.6166 -1.5414 -1.5397 0.4895 0.4912 0.6207 0.6256 0.8001 0.8049 1.1888 1.1897 1.2291 1.2342 1.4690 1.4721 2.6167 2.6170 5.3017 5.3023 6.6930 6.6934 6.7992 6.8013 7.7597 7.7609 k = 0.4828 0.4590 0.0266 ( 4304 PWs) bands (ev): -12.6476 -12.6476 -9.8917 -9.8917 -9.5481 -9.5478 -9.3889 -9.3886 -5.3422 -5.3422 -2.0387 -2.0387 -1.9041 -1.9037 -1.6077 -1.6064 -1.5345 -1.5333 0.4844 0.4856 0.6460 0.6505 0.7773 0.7817 1.1930 1.1939 1.2188 1.2228 1.4528 1.4551 2.6240 2.6242 5.3007 5.3011 6.6928 6.6931 6.8081 6.8095 7.7658 7.7667 k = 0.4914 0.4492 0.0133 ( 4308 PWs) bands (ev): -12.6486 -12.6486 -9.8876 -9.8876 -9.5486 -9.5484 -9.3894 -9.3893 -5.3485 -5.3485 -2.0388 -2.0388 -1.9024 -1.9022 -1.6009 -1.6002 -1.5301 -1.5295 0.4814 0.4820 0.6677 0.6710 0.7581 0.7613 1.1925 1.1929 1.2173 1.2192 1.4426 1.4438 2.6285 2.6286 5.3002 5.3004 6.6928 6.6930 6.8131 6.8139 7.7696 7.7700 k = 0.5000 0.4394 0.0000 ( 4314 PWs) bands (ev): -12.6490 -12.6490 -9.8862 -9.8862 -9.5487 -9.5487 -9.3896 -9.3896 -5.3506 -5.3506 -2.0388 -2.0388 -1.9017 -1.9017 -1.5984 -1.5984 -1.5285 -1.5285 0.4806 0.4806 0.6789 0.6789 0.7506 0.7506 1.1916 1.1916 1.2184 1.2184 1.4395 1.4395 2.6300 2.6300 5.3001 5.3001 6.6929 6.6929 6.8150 6.8150 7.7710 7.7710 k = 0.5000 0.4394 0.0000 ( 4314 PWs) bands (ev): -12.6490 -12.6490 -9.8862 -9.8862 -9.5487 -9.5487 -9.3896 -9.3896 -5.3506 -5.3506 -2.0388 -2.0388 -1.9017 -1.9017 -1.5984 -1.5984 -1.5285 -1.5285 0.4806 0.4806 0.6789 0.6789 0.7506 0.7506 1.1916 1.1916 1.2184 1.2184 1.4395 1.4395 2.6300 2.6300 5.3001 5.3001 6.6929 6.6929 6.8150 6.8150 7.7710 7.7710 k = 0.4857 0.4268 0.0000 ( 4314 PWs) bands (ev): -12.6493 -12.6492 -9.8861 -9.8861 -9.5480 -9.5480 -9.3895 -9.3895 -5.3511 -5.3510 -2.0397 -2.0388 -1.9029 -1.9028 -1.5992 -1.5991 -1.5298 -1.5286 0.4800 0.4803 0.6815 0.6828 0.7510 0.7519 1.1909 1.1910 1.2187 1.2198 1.4374 1.4386 2.6292 2.6294 5.3022 5.3025 6.6951 6.6954 6.8176 6.8179 7.7623 7.7654 k = 0.4714 0.4143 0.0000 ( 4316 PWs) bands (ev): -12.6501 -12.6501 -9.8858 -9.8858 -9.5458 -9.5458 -9.3892 -9.3892 -5.3526 -5.3525 -2.0414 -2.0396 -1.9062 -1.9059 -1.6015 -1.6013 -1.5325 -1.5300 0.4786 0.4792 0.6902 0.6929 0.7532 0.7549 1.1884 1.1886 1.2214 1.2234 1.4324 1.4348 2.6270 2.6273 5.3087 5.3094 6.7019 6.7025 6.8256 6.8261 7.7435 7.7482 k = 0.4571 0.4017 0.0000 ( 4320 PWs) bands (ev): -12.6514 -12.6514 -9.8854 -9.8854 -9.5421 -9.5421 -9.3887 -9.3887 -5.3551 -5.3550 -2.0439 -2.0411 -1.9115 -1.9112 -1.6052 -1.6050 -1.5366 -1.5328 0.4768 0.4778 0.7045 0.7084 0.7572 0.7598 1.1831 1.1831 1.2277 1.2304 1.4245 1.4282 2.6234 2.6239 5.3196 5.3207 6.7135 6.7144 6.8389 6.8396 7.7181 7.7234 k = 0.4429 0.3892 0.0000 ( 4316 PWs) bands (ev): -12.6532 -12.6532 -9.8848 -9.8848 -9.5371 -9.5370 -9.3880 -9.3880 -5.3586 -5.3584 -2.0471 -2.0435 -1.9190 -1.9185 -1.6103 -1.6100 -1.5420 -1.5370 0.4751 0.4766 0.7230 0.7282 0.7634 0.7670 1.1744 1.1748 1.2378 1.2410 1.4139 1.4189 2.6184 2.6190 5.3349 5.3363 6.7297 6.7308 6.8573 6.8582 7.6875 7.6932 k = 0.4286 0.3766 0.0000 ( 4306 PWs) bands (ev): -12.6556 -12.6556 -9.8841 -9.8841 -9.5306 -9.5306 -9.3871 -9.3871 -5.3631 -5.3628 -2.0510 -2.0464 -1.9283 -1.9278 -1.6168 -1.6164 -1.5487 -1.5425 0.4741 0.4762 0.7438 0.7494 0.7740 0.7776 1.1628 1.1635 1.2514 1.2550 1.4009 1.4073 2.6120 2.6128 5.3544 5.3562 6.7504 6.7517 6.8806 6.8816 7.6522 7.6582 k = 0.4143 0.3641 0.0000 ( 4302 PWs) bands (ev): -12.6584 -12.6584 -9.8832 -9.8832 -9.5228 -9.5228 -9.3861 -9.3861 -5.3685 -5.3681 -2.0553 -2.0499 -1.9395 -1.9389 -1.6245 -1.6241 -1.5565 -1.5493 0.4739 0.4768 0.7629 0.7660 0.7939 0.7949 1.1486 1.1497 1.2681 1.2721 1.3859 1.3936 2.6044 2.6054 5.3779 5.3800 6.7756 6.7771 6.9086 6.9098 7.6126 7.6187 k = 0.4000 0.3515 0.0000 ( 4286 PWs) bands (ev): -12.6616 -12.6616 -9.8821 -9.8821 -9.5137 -9.5137 -9.3848 -9.3848 -5.3748 -5.3744 -2.0600 -2.0539 -1.9523 -1.9516 -1.6334 -1.6330 -1.5656 -1.5573 0.4750 0.4786 0.7776 0.7778 0.8206 0.8227 1.1323 1.1338 1.2878 1.2921 1.3693 1.3784 2.5956 2.5966 5.4052 5.4078 6.8050 6.8066 6.9410 6.9422 7.5689 7.5752 k = 0.3857 0.3390 0.0000 ( 4294 PWs) bands (ev): -12.6653 -12.6653 -9.8809 -9.8809 -9.5034 -9.5034 -9.3834 -9.3834 -5.3820 -5.3816 -2.0650 -2.0581 -1.9667 -1.9660 -1.6434 -1.6430 -1.5757 -1.5664 0.4772 0.4816 0.7886 0.7901 0.8515 0.8556 1.1142 1.1161 1.3101 1.3144 1.3519 1.3623 2.5856 2.5867 5.4362 5.4391 6.8385 6.8402 6.9775 6.9786 7.5214 7.5280 k = 0.3714 0.3264 0.0000 ( 4294 PWs) bands (ev): -12.6694 -12.6694 -9.8796 -9.8796 -9.4920 -9.4920 -9.3819 -9.3819 -5.3901 -5.3896 -2.0701 -2.0625 -1.9825 -1.9817 -1.6544 -1.6539 -1.5868 -1.5766 0.4806 0.4859 0.7996 0.8020 0.8848 0.8901 1.0946 1.0970 1.3322 1.3346 1.3414 1.3463 2.5745 2.5757 5.4706 5.4738 6.8759 6.8776 7.0177 7.0188 7.4706 7.4773 k = 0.3571 0.3139 0.0000 ( 4302 PWs) bands (ev): -12.6738 -12.6738 -9.8781 -9.8781 -9.4795 -9.4795 -9.3802 -9.3802 -5.3990 -5.3985 -2.0752 -2.0669 -1.9995 -1.9986 -1.6663 -1.6658 -1.5988 -1.5877 0.4851 0.4914 0.8109 0.8139 0.9186 0.9244 1.0740 1.0770 1.3174 1.3313 1.3616 1.3668 2.5624 2.5637 5.5080 5.5116 6.9168 6.9186 7.0613 7.0622 7.4168 7.4237 k = 0.3429 0.3013 0.0000 ( 4314 PWs) bands (ev): -12.6785 -12.6785 -9.8766 -9.8766 -9.4661 -9.4660 -9.3784 -9.3784 -5.4087 -5.4081 -2.0801 -2.0712 -2.0175 -2.0166 -1.6789 -1.6784 -1.6116 -1.5998 0.4905 0.4978 0.8221 0.8255 0.9506 0.9563 1.0530 1.0568 1.3047 1.3197 1.3902 1.3954 2.5495 2.5508 5.5481 5.5522 6.9611 6.9628 7.1079 7.1086 7.3605 7.3675 k = 0.3286 0.2887 0.0000 ( 4310 PWs) bands (ev): -12.6834 -12.6834 -9.8749 -9.8749 -9.4518 -9.4517 -9.3765 -9.3765 -5.4191 -5.4185 -2.0847 -2.0752 -2.0363 -2.0354 -1.6922 -1.6917 -1.6252 -1.6126 0.4966 0.5049 0.8328 0.8364 0.9784 0.9823 1.0322 1.0380 1.2981 1.3138 1.4205 1.4256 2.5357 2.5371 5.5906 5.5950 7.0083 7.0099 7.1572 7.1574 7.3023 7.3094 k = 0.3143 0.2762 0.0000 ( 4306 PWs) bands (ev): -12.6886 -12.6886 -9.8732 -9.8732 -9.4368 -9.4367 -9.3745 -9.3745 -5.4301 -5.4295 -2.0889 -2.0789 -2.0558 -2.0549 -1.7060 -1.7055 -1.6393 -1.6261 0.5031 0.5126 0.8421 0.8458 0.9957 0.9989 1.0131 1.0247 1.3012 1.3165 1.4520 1.4572 2.5214 2.5228 5.6349 5.6398 7.0581 7.0595 7.2072 7.2087 7.2437 7.2497 k = 0.3000 0.2636 0.0000 ( 4308 PWs) bands (ev): -12.6939 -12.6939 -9.8714 -9.8714 -9.4211 -9.4210 -9.3724 -9.3723 -5.4418 -5.4411 -2.0926 -2.0820 -2.0758 -2.0749 -1.7202 -1.7198 -1.6540 -1.6402 0.5098 0.5203 0.8486 0.8521 0.9905 0.9955 1.0114 1.0221 1.3164 1.3301 1.4847 1.4898 2.5065 2.5079 5.6807 5.6860 7.1100 7.1113 7.1800 7.1890 7.2621 7.2630 k = 0.2857 0.2511 0.0000 ( 4310 PWs) bands (ev): -12.6994 -12.6994 -9.8695 -9.8695 -9.4049 -9.4048 -9.3702 -9.3702 -5.4539 -5.4533 -2.0969 -2.0952 -2.0948 -2.0846 -1.7346 -1.7342 -1.6692 -1.6548 0.5162 0.5279 0.8505 0.8534 0.9807 0.9842 1.0132 1.0185 1.3436 1.3551 1.5182 1.5232 2.4911 2.4925 5.7273 5.7331 7.1183 7.1267 7.1644 7.1659 7.3169 7.3170 k = 0.2714 0.2385 0.0000 ( 4316 PWs) bands (ev): -12.7049 -12.7049 -9.8676 -9.8676 -9.3883 -9.3883 -9.3679 -9.3679 -5.4665 -5.4659 -2.1166 -2.1156 -2.0979 -2.0865 -1.7492 -1.7489 -1.6847 -1.6697 0.5219 0.5347 0.8461 0.8480 0.9749 0.9793 1.0078 1.0098 1.3806 1.3898 1.5524 1.5572 2.4755 2.4769 5.7741 5.7805 7.0569 7.0658 7.2196 7.2206 7.3723 7.3727 k = 0.2571 0.2260 0.0000 ( 4311 PWs) bands (ev): -12.7105 -12.7105 -9.8657 -9.8657 -9.3718 -9.3717 -9.3653 -9.3653 -5.4795 -5.4788 -2.1370 -2.1360 -2.0995 -2.0876 -1.7638 -1.7636 -1.7004 -1.6850 0.5265 0.5404 0.8352 0.8361 0.9729 0.9810 0.9978 0.9997 1.4242 1.4314 1.5869 1.5915 2.4597 2.4610 5.8206 5.8276 6.9956 7.0048 7.2760 7.2768 7.4283 7.4292 k = 0.2429 0.2134 0.0000 ( 4309 PWs) bands (ev): -12.7161 -12.7161 -9.8637 -9.8637 -9.3639 -9.3639 -9.3540 -9.3539 -5.4927 -5.4920 -2.1571 -2.1562 -2.1003 -2.0880 -1.7783 -1.7781 -1.7162 -1.7004 0.5295 0.5443 0.8194 0.8194 0.9682 0.9825 0.9909 0.9958 1.4722 1.4778 1.6215 1.6259 2.4439 2.4451 5.8660 5.8735 6.9352 6.9447 7.3330 7.3338 7.4845 7.4856 k = 0.2286 0.2009 0.0000 ( 4313 PWs) bands (ev): -12.7216 -12.7216 -9.8618 -9.8618 -9.3614 -9.3614 -9.3371 -9.3370 -5.5060 -5.5053 -2.1770 -2.1761 -2.1001 -2.0875 -1.7926 -1.7925 -1.7322 -1.7160 0.5304 0.5459 0.8001 0.8006 0.9575 0.9714 0.9994 1.0015 1.5226 1.5270 1.6561 1.6602 2.4281 2.4293 5.9095 5.9177 6.8760 6.8859 7.3897 7.3910 7.4542 7.4570 k = 0.2143 0.1883 0.0000 ( 4311 PWs) bands (ev): -12.7270 -12.7270 -9.8599 -9.8599 -9.3592 -9.3592 -9.3203 -9.3202 -5.5193 -5.5187 -2.1963 -2.1955 -2.0991 -2.0862 -1.8066 -1.8066 -1.7481 -1.7316 0.5289 0.5449 0.7795 0.7804 0.9459 0.9601 1.0109 1.0116 1.5742 1.5777 1.6905 1.6943 2.4125 2.4135 5.9503 5.9592 6.8184 6.8286 7.4087 7.4102 7.4483 7.4511 k = 0.2000 0.1758 0.0000 ( 4319 PWs) bands (ev): -12.7322 -12.7322 -9.8580 -9.8580 -9.3570 -9.3570 -9.3037 -9.3036 -5.5326 -5.5320 -2.2150 -2.2142 -2.0973 -2.0840 -1.8203 -1.8202 -1.7640 -1.7472 0.5248 0.5408 0.7586 0.7598 0.9363 0.9507 1.0233 1.0233 1.6260 1.6287 1.7245 1.7280 2.3971 2.3980 5.9877 5.9972 6.7628 6.7733 7.3679 7.3684 7.5049 7.5063 k = 0.1857 0.1632 0.0000 ( 4323 PWs) bands (ev): -12.7373 -12.7373 -9.8562 -9.8562 -9.3548 -9.3548 -9.2875 -9.2874 -5.5456 -5.5450 -2.2330 -2.2322 -2.0945 -2.0810 -1.8335 -1.8333 -1.7796 -1.7626 0.5180 0.5337 0.7380 0.7393 0.9296 0.9439 1.0356 1.0359 1.6770 1.6790 1.7583 1.7615 2.3820 2.3829 6.0209 6.0311 6.7094 6.7202 7.3288 7.3295 7.5605 7.5619 k = 0.1714 0.1506 0.0000 ( 4319 PWs) bands (ev): -12.7422 -12.7422 -9.8544 -9.8544 -9.3528 -9.3528 -9.2718 -9.2717 -5.5584 -5.5578 -2.2501 -2.2494 -2.0910 -2.0772 -1.8461 -1.8457 -1.7951 -1.7779 0.5088 0.5238 0.7180 0.7193 0.9260 0.9398 1.0480 1.0485 1.7260 1.7275 1.7921 1.7948 2.3674 2.3682 6.0495 6.0603 6.6583 6.6692 7.2934 7.2945 7.6147 7.6162 k = 0.1571 0.1381 0.0000 ( 4319 PWs) bands (ev): -12.7468 -12.7468 -9.8527 -9.8527 -9.3508 -9.3508 -9.2568 -9.2567 -5.5706 -5.5701 -2.2662 -2.2655 -2.0866 -2.0727 -1.8581 -1.8575 -1.8102 -1.7929 0.4975 0.5116 0.6990 0.7002 0.9252 0.9382 1.0600 1.0606 1.7719 1.7728 1.8263 1.8285 2.3533 2.3539 6.0731 6.0843 6.6097 6.6206 7.2626 7.2641 7.6670 7.6685 k = 0.1429 0.1255 0.0000 ( 4317 PWs) bands (ev): -12.7511 -12.7511 -9.8511 -9.8511 -9.3490 -9.3490 -9.2426 -9.2425 -5.5823 -5.5818 -2.2812 -2.2806 -2.0815 -2.0675 -1.8692 -1.8685 -1.8250 -1.8076 0.4848 0.4978 0.6811 0.6823 0.9269 0.9389 1.0715 1.0721 1.8129 1.8132 1.8619 1.8635 2.3398 2.3403 6.0917 6.1032 6.5634 6.5743 7.2370 7.2389 7.7168 7.7183 k = 0.1286 0.1130 0.0000 ( 4329 PWs) bands (ev): -12.7551 -12.7551 -9.8497 -9.8497 -9.3472 -9.3472 -9.2293 -9.2292 -5.5933 -5.5929 -2.2951 -2.2946 -2.0757 -2.0617 -1.8796 -1.8787 -1.8393 -1.8219 0.4713 0.4830 0.6646 0.6656 0.9305 0.9412 1.0823 1.0829 1.8479 1.8481 1.8991 1.9000 2.3269 2.3273 6.1056 6.1172 6.5195 6.5301 7.2167 7.2189 7.7636 7.7650 k = 0.1143 0.1004 0.0000 ( 4325 PWs) bands (ev): -12.7588 -12.7588 -9.8483 -9.8483 -9.3457 -9.3457 -9.2170 -9.2170 -5.6035 -5.6031 -2.3077 -2.3073 -2.0693 -2.0554 -1.8891 -1.8880 -1.8531 -1.8358 0.4576 0.4679 0.6495 0.6503 0.9353 0.9447 1.0922 1.0928 1.8775 1.8780 1.9364 1.9370 2.3148 2.3151 6.1156 6.1271 6.4780 6.4882 7.2016 7.2040 7.8068 7.8081 k = 0.1000 0.0879 0.0000 ( 4333 PWs) bands (ev): -12.7621 -12.7621 -9.8471 -9.8471 -9.3442 -9.3442 -9.2059 -9.2059 -5.6128 -5.6124 -2.3190 -2.3186 -2.0625 -2.0488 -1.8976 -1.8963 -1.8662 -1.8492 0.4442 0.4532 0.6359 0.6366 0.9408 0.9490 1.1012 1.1017 1.9030 1.9035 1.9722 1.9726 2.3035 2.3037 6.1227 6.1338 6.4388 6.4486 7.1912 7.1936 7.8460 7.8471 k = 0.0857 0.0753 0.0000 ( 4327 PWs) bands (ev): -12.7650 -12.7650 -9.8460 -9.8460 -9.3430 -9.3430 -9.1961 -9.1960 -5.6211 -5.6208 -2.3290 -2.3286 -2.0553 -2.0420 -1.9051 -1.9035 -1.8785 -1.8619 0.4317 0.4393 0.6240 0.6246 0.9465 0.9535 1.1092 1.1096 1.9252 1.9256 2.0050 2.0054 2.2931 2.2932 6.1278 6.1384 6.4024 6.4115 7.1846 7.1869 7.8807 7.8816 k = 0.0714 0.0628 0.0000 ( 4335 PWs) bands (ev): -12.7674 -12.7674 -9.8451 -9.8451 -9.3419 -9.3419 -9.1876 -9.1876 -5.6282 -5.6280 -2.3375 -2.3372 -2.0480 -2.0354 -1.9116 -1.9097 -1.8897 -1.8739 0.4205 0.4268 0.6138 0.6143 0.9521 0.9578 1.1160 1.1163 1.9442 1.9445 2.0340 2.0343 2.2838 2.2839 6.1319 6.1417 6.3690 6.3775 7.1809 7.1831 7.9106 7.9113 k = 0.0571 0.0502 0.0000 ( 4335 PWs) bands (ev): -12.7695 -12.7695 -9.8443 -9.8443 -9.3410 -9.3410 -9.1806 -9.1805 -5.6342 -5.6340 -2.3445 -2.3442 -2.0406 -2.0292 -1.9169 -1.9149 -1.8995 -1.8849 0.4110 0.4160 0.6054 0.6058 0.9572 0.9617 1.1216 1.1219 1.9601 1.9604 2.0585 2.0588 2.2758 2.2758 6.1359 6.1447 6.3392 6.3469 7.1794 7.1812 7.9354 7.9358 k = 0.0429 0.0377 0.0000 ( 4335 PWs) bands (ev): -12.7711 -12.7711 -9.8437 -9.8437 -9.3403 -9.3403 -9.1750 -9.1750 -5.6389 -5.6387 -2.3499 -2.3497 -2.0336 -2.0240 -1.9212 -1.9190 -1.9074 -1.8948 0.4035 0.4072 0.5988 0.5991 0.9615 0.9649 1.1261 1.1263 1.9728 1.9729 2.0781 2.0784 2.2692 2.2692 6.1401 6.1476 6.3141 6.3206 7.1791 7.1805 7.9548 7.9551 k = 0.0286 0.0251 0.0000 ( 4333 PWs) bands (ev): -12.7723 -12.7723 -9.8433 -9.8433 -9.3398 -9.3398 -9.1710 -9.1710 -5.6423 -5.6422 -2.3539 -2.3537 -2.0274 -2.0203 -1.9242 -1.9224 -1.9126 -1.9030 0.3981 0.4006 0.5941 0.5942 0.9649 0.9671 1.1293 1.1294 1.9821 1.9821 2.0924 2.0926 2.2642 2.2643 6.1446 6.1502 6.2947 6.2997 7.1794 7.1804 7.9688 7.9690 k = 0.0143 0.0126 0.0000 ( 4333 PWs) bands (ev): -12.7730 -12.7730 -9.8430 -9.8430 -9.3395 -9.3395 -9.1686 -9.1686 -5.6443 -5.6443 -2.3562 -2.3561 -2.0224 -2.0186 -1.9260 -1.9250 -1.9145 -1.9094 0.3951 0.3963 0.5912 0.5913 0.9672 0.9683 1.1313 1.1313 1.9877 1.9877 2.1011 2.1012 2.2612 2.2612 6.1487 6.1518 6.2827 6.2855 7.1799 7.1804 7.9773 7.9773 k = 0.0000 0.0000 0.0000 ( 4337 PWs) bands (ev): -12.7732 -12.7732 -9.8429 -9.8429 -9.3394 -9.3394 -9.1677 -9.1677 -5.6450 -5.6450 -2.3570 -2.3570 -2.0193 -2.0193 -1.9263 -1.9263 -1.9133 -1.9133 0.3944 0.3944 0.5903 0.5903 0.9684 0.9684 1.1319 1.1319 1.9896 1.9896 2.1040 2.1040 2.2601 2.2601 6.1514 6.1514 6.2795 6.2795 7.1802 7.1802 7.9801 7.9801 k = 0.0000 0.0000 0.0000 ( 4337 PWs) bands (ev): -12.7732 -12.7732 -9.8429 -9.8429 -9.3394 -9.3394 -9.1677 -9.1677 -5.6450 -5.6450 -2.3570 -2.3570 -2.0193 -2.0193 -1.9263 -1.9263 -1.9133 -1.9133 0.3944 0.3944 0.5903 0.5903 0.9684 0.9684 1.1319 1.1319 1.9896 1.9896 2.1040 2.1040 2.2601 2.2601 6.1514 6.1514 6.2795 6.2795 7.1802 7.1802 7.9801 7.9801 k = 0.0092-0.0104 0.0136 ( 4337 PWs) bands (ev): -12.7730 -12.7730 -9.8430 -9.8429 -9.3397 -9.3397 -9.1681 -9.1680 -5.6445 -5.6445 -2.3571 -2.3571 -2.0192 -2.0190 -1.9263 -1.9261 -1.9133 -1.9131 0.3948 0.3949 0.5887 0.5904 0.9697 0.9714 1.1317 1.1320 1.9867 1.9868 2.1019 2.1027 2.2616 2.2619 6.1531 6.1535 6.2813 6.2816 7.1818 7.1818 7.9780 7.9784 k = 0.0183-0.0209 0.0273 ( 4339 PWs) bands (ev): -12.7725 -12.7725 -9.8431 -9.8430 -9.3406 -9.3406 -9.1690 -9.1689 -5.6430 -5.6429 -2.3576 -2.3576 -2.0187 -2.0183 -1.9262 -1.9257 -1.9129 -1.9125 0.3960 0.3963 0.5858 0.5891 0.9754 0.9787 1.1313 1.1320 1.9781 1.9783 2.0966 2.0981 2.2661 2.2667 6.1586 6.1593 6.2869 6.2874 7.1865 7.1865 7.9721 7.9728 k = 0.0275-0.0313 0.0409 ( 4339 PWs) bands (ev): -12.7716 -12.7716 -9.8433 -9.8432 -9.3422 -9.3422 -9.1704 -9.1703 -5.6405 -5.6404 -2.3584 -2.3584 -2.0178 -2.0171 -1.9259 -1.9251 -1.9122 -1.9116 0.3981 0.3984 0.5817 0.5864 0.9852 0.9900 1.1307 1.1318 1.9639 1.9642 2.0882 2.0903 2.2736 2.2743 6.1679 6.1690 6.2961 6.2969 7.1941 7.1942 7.9626 7.9637 k = 0.0367-0.0417 0.0546 ( 4343 PWs) bands (ev): -12.7704 -12.7704 -9.8436 -9.8434 -9.3444 -9.3444 -9.1725 -9.1723 -5.6370 -5.6369 -2.3595 -2.3594 -2.0163 -2.0156 -1.9255 -1.9245 -1.9112 -1.9105 0.4011 0.4015 0.5768 0.5828 0.9989 1.0049 1.1299 1.1314 1.9442 1.9446 2.0772 2.0799 2.2837 2.2844 6.1809 6.1823 6.3086 6.3097 7.2046 7.2047 7.9495 7.9511 k = 0.0458-0.0521 0.0682 ( 4335 PWs) bands (ev): -12.7689 -12.7689 -9.8439 -9.8437 -9.3471 -9.3471 -9.1751 -9.1749 -5.6326 -5.6324 -2.3608 -2.3607 -2.0145 -2.0137 -1.9249 -1.9236 -1.9098 -1.9090 0.4049 0.4054 0.5714 0.5785 1.0159 1.0230 1.1290 1.1307 1.9195 1.9199 2.0639 2.0670 2.2961 2.2967 6.1976 6.1994 6.3239 6.3254 7.2175 7.2178 7.9332 7.9355 k = 0.0550-0.0626 0.0819 ( 4337 PWs) bands (ev): -12.7671 -12.7671 -9.8443 -9.8441 -9.3504 -9.3504 -9.1783 -9.1780 -5.6272 -5.6270 -2.3623 -2.3622 -2.0122 -2.0114 -1.9240 -1.9226 -1.9080 -1.9072 0.4095 0.4102 0.5659 0.5738 1.0359 1.0437 1.1278 1.1298 1.8899 1.8903 2.0484 2.0518 2.3106 2.3110 6.2179 6.2201 6.3415 6.3432 7.2325 7.2332 7.9140 7.9171 k = 0.0641-0.0730 0.0955 ( 4329 PWs) bands (ev): -12.7649 -12.7649 -9.8448 -9.8445 -9.3542 -9.3542 -9.1820 -9.1817 -5.6210 -5.6207 -2.3639 -2.3638 -2.0094 -2.0088 -1.9230 -1.9215 -1.9059 -1.9051 0.4150 0.4158 0.5606 0.5691 1.0582 1.0667 1.1263 1.1286 1.8559 1.8563 2.0310 2.0347 2.3270 2.3271 6.2419 6.2445 6.3607 6.3628 7.2491 7.2504 7.8924 7.8966 k = 0.0733-0.0834 0.1091 ( 4333 PWs) bands (ev): -12.7625 -12.7625 -9.8453 -9.8450 -9.3584 -9.3584 -9.1863 -9.1859 -5.6140 -5.6137 -2.3656 -2.3654 -2.0062 -2.0059 -1.9217 -1.9202 -1.9033 -1.9026 0.4214 0.4224 0.5557 0.5647 1.0823 1.0912 1.1246 1.1272 1.8181 1.8186 2.0117 2.0156 2.3449 2.3452 6.2694 6.2724 6.3807 6.3831 7.2666 7.2687 7.8691 7.8746 k = 0.0825-0.0938 0.1228 ( 4333 PWs) bands (ev): -12.7598 -12.7597 -9.8459 -9.8456 -9.3631 -9.3631 -9.1911 -9.1907 -5.6061 -5.6058 -2.3673 -2.3671 -2.0027 -2.0026 -1.9201 -1.9188 -1.9003 -1.8997 0.4286 0.4297 0.5515 0.5609 1.1072 1.1164 1.1230 1.1258 1.7772 1.7778 1.9907 1.9948 2.3643 2.3649 6.3003 6.3037 6.4008 6.4036 7.2841 7.2875 7.8450 7.8521 k = 0.0916-0.1043 0.1364 ( 4323 PWs) bands (ev): -12.7568 -12.7568 -9.8466 -9.8463 -9.3681 -9.3681 -9.1965 -9.1960 -5.5976 -5.5972 -2.3689 -2.3687 -1.9993 -1.9985 -1.9182 -1.9172 -1.8969 -1.8964 0.4367 0.4380 0.5481 0.5578 1.1196 1.1210 1.1359 1.1434 1.7339 1.7347 1.9679 1.9722 2.3851 2.3860 6.3345 6.3383 6.4202 6.4232 7.3007 7.3055 7.8210 7.8300 k = 0.1008-0.1147 0.1501 ( 4327 PWs) bands (ev): -12.7536 -12.7535 -9.8474 -9.8470 -9.3734 -9.3734 -9.2023 -9.2018 -5.5884 -5.5880 -2.3703 -2.3701 -1.9957 -1.9941 -1.9159 -1.9154 -1.8931 -1.8927 0.4456 0.4470 0.5458 0.5556 1.1169 1.1191 1.1607 1.1687 1.6895 1.6906 1.9435 1.9478 2.4070 2.4083 6.3719 6.3760 6.4380 6.4413 7.3150 7.3216 7.7987 7.8100 k = 0.1100-0.1251 0.1637 ( 4329 PWs) bands (ev): -12.7501 -12.7501 -9.8482 -9.8478 -9.3789 -9.3789 -9.2086 -9.2081 -5.5787 -5.5782 -2.3715 -2.3712 -1.9920 -1.9894 -1.9134 -1.9131 -1.8888 -1.8885 0.4553 0.4569 0.5446 0.5545 1.1137 1.1160 1.1845 1.1921 1.6454 1.6470 1.9175 1.9219 2.4301 2.4316 6.4121 6.4167 6.4536 6.4571 7.3252 7.3338 7.7800 7.7937 k = 0.1191-0.1356 0.1774 ( 4325 PWs) bands (ev): -12.7465 -12.7465 -9.8491 -9.8486 -9.3847 -9.3846 -9.2154 -9.2149 -5.5684 -5.5679 -2.3723 -2.3720 -1.9882 -1.9844 -1.9111 -1.9098 -1.8840 -1.8839 0.4657 0.4676 0.5447 0.5546 1.1101 1.1123 1.2047 1.2114 1.6038 1.6063 1.8901 1.8944 2.4540 2.4558 6.4526 6.4584 6.4686 6.4716 7.3296 7.3403 7.7669 7.7829 k = 0.1283-0.1460 0.1910 ( 4321 PWs) bands (ev): -12.7427 -12.7427 -9.8500 -9.8495 -9.3905 -9.3905 -9.2227 -9.2221 -5.5578 -5.5572 -2.3728 -2.3724 -1.9844 -1.9792 -1.9084 -1.9059 -1.8788 -1.8787 0.4770 0.4790 0.5461 0.5560 1.1061 1.1081 1.2180 1.2232 1.5680 1.5718 1.8611 1.8655 2.4785 2.4807 6.4711 6.4760 6.5046 6.5089 7.3267 7.3389 7.7614 7.7794 k = 0.1374-0.1564 0.2047 ( 4323 PWs) bands (ev): -12.7387 -12.7387 -9.8510 -9.8505 -9.3963 -9.3963 -9.2304 -9.2297 -5.5468 -5.5462 -2.3727 -2.3723 -1.9808 -1.9739 -1.9052 -1.9013 -1.8732 -1.8729 0.4888 0.4911 0.5489 0.5587 1.1017 1.1034 1.2205 1.2237 1.5424 1.5479 1.8308 1.8352 2.5035 2.5059 6.4759 6.4805 6.5525 6.5574 7.3156 7.3287 7.7647 7.7840 k = 0.1466-0.1668 0.2183 ( 4325 PWs) bands (ev): -12.7347 -12.7347 -9.8521 -9.8515 -9.4022 -9.4021 -9.2384 -9.2378 -5.5355 -5.5349 -2.3721 -2.3717 -1.9772 -1.9686 -1.9015 -1.8961 -1.8671 -1.8667 0.5014 0.5038 0.5531 0.5629 1.0968 1.0981 1.2088 1.2096 1.5304 1.5379 1.7993 1.8035 2.5287 2.5313 6.4753 6.4798 6.6033 6.6087 7.2966 7.3097 7.7767 7.7966 k = 0.1558-0.1773 0.2319 ( 4329 PWs) bands (ev): -12.7305 -12.7305 -9.8532 -9.8526 -9.4079 -9.4079 -9.2469 -9.2462 -5.5240 -5.5234 -2.3708 -2.3703 -1.9738 -1.9635 -1.8971 -1.8902 -1.8605 -1.8599 0.5144 0.5171 0.5587 0.5685 1.0912 1.0918 1.1817 1.1829 1.5325 1.5415 1.7666 1.7707 2.5538 2.5567 6.4697 6.4740 6.6563 6.6620 7.2706 7.2831 7.7959 7.8161 k = 0.1649-0.1877 0.2456 ( 4331 PWs) bands (ev): -12.7263 -12.7263 -9.8544 -9.8538 -9.4135 -9.4135 -9.2558 -9.2550 -5.5125 -5.5118 -2.3688 -2.3683 -1.9706 -1.9586 -1.8920 -1.8836 -1.8534 -1.8527 0.5280 0.5309 0.5659 0.5756 1.0833 1.0839 1.1444 1.1475 1.5456 1.5555 1.7329 1.7369 2.5786 2.5817 6.4592 6.4632 6.7111 6.7172 7.2390 7.2506 7.8124 7.8198 k = 0.1741-0.1981 0.2592 ( 4327 PWs) bands (ev): -12.7220 -12.7220 -9.8556 -9.8550 -9.4189 -9.4189 -9.2649 -9.2642 -5.5009 -5.5002 -2.3660 -2.3654 -1.9676 -1.9539 -1.8860 -1.8763 -1.8458 -1.8449 0.5419 0.5450 0.5744 0.5842 1.0668 1.0688 1.1078 1.1125 1.5655 1.5759 1.6984 1.7021 2.6028 2.6061 6.4439 6.4474 6.7673 6.7738 7.2035 7.2139 7.7912 7.7941 k = 0.1833-0.2085 0.2729 ( 4323 PWs) bands (ev): -12.7177 -12.7177 -9.8568 -9.8562 -9.4240 -9.4240 -9.2744 -9.2737 -5.4894 -5.4887 -2.3623 -2.3617 -1.9646 -1.9497 -1.8793 -1.8684 -1.8377 -1.8367 0.5561 0.5595 0.5844 0.5942 1.0310 1.0316 1.0893 1.0924 1.5888 1.5997 1.6638 1.6669 2.6263 2.6297 6.4239 6.4268 6.8248 6.8315 7.1652 7.1743 7.7661 7.7684 k = 0.1924-0.2190 0.2865 ( 4323 PWs) bands (ev): -12.7134 -12.7134 -9.8581 -9.8574 -9.4287 -9.4287 -9.2842 -9.2834 -5.4780 -5.4773 -2.3577 -2.3570 -1.9618 -1.9457 -1.8719 -1.8600 -1.8292 -1.8280 0.5705 0.5741 0.5957 0.6055 0.9818 0.9828 1.0815 1.0827 1.6080 1.6190 1.6343 1.6371 2.6487 2.6523 6.3997 6.4019 6.8830 6.8900 7.1253 7.1332 7.7408 7.7428 k = 0.2016-0.2294 0.3002 ( 4321 PWs) bands (ev): -12.7092 -12.7091 -9.8594 -9.8587 -9.4332 -9.4331 -9.2942 -9.2934 -5.4669 -5.4661 -2.3522 -2.3514 -1.9590 -1.9421 -1.8638 -1.8511 -1.8201 -1.8188 0.5849 0.5889 0.6081 0.6179 0.9294 0.9312 1.0760 1.0763 1.5858 1.5908 1.6460 1.6544 2.6699 2.6736 6.3714 6.3729 6.9417 6.9489 7.0848 7.0914 7.7155 7.7173 k = 0.2108-0.2398 0.3138 ( 4323 PWs) bands (ev): -12.7050 -12.7049 -9.8608 -9.8601 -9.4371 -9.4371 -9.3045 -9.3036 -5.4560 -5.4552 -2.3457 -2.3448 -1.9563 -1.9388 -1.8551 -1.8418 -1.8106 -1.8092 0.5992 0.6037 0.6216 0.6312 0.8767 0.8794 1.0704 1.0722 1.5501 1.5540 1.6704 1.6793 2.6896 2.6934 6.3396 6.3403 7.0001 7.0075 7.0447 7.0500 7.6903 7.6919 k = 0.2199-0.2502 0.3274 ( 4323 PWs) bands (ev): -12.7009 -12.7008 -9.8621 -9.8614 -9.4407 -9.4407 -9.3149 -9.3140 -5.4454 -5.4446 -2.3381 -2.3372 -1.9537 -1.9357 -1.8459 -1.8323 -1.8007 -1.7992 0.6132 0.6184 0.6358 0.6449 0.8254 0.8290 1.0655 1.0690 1.5132 1.5164 1.6944 1.7034 2.7076 2.7116 6.3045 6.3046 7.0039 7.0082 7.0595 7.0671 7.6651 7.6665 k = 0.2291-0.2607 0.3411 ( 4317 PWs) bands (ev): -12.6968 -12.6968 -9.8635 -9.8628 -9.4437 -9.4437 -9.3255 -9.3246 -5.4353 -5.4344 -2.3295 -2.3286 -1.9510 -1.9328 -1.8364 -1.8226 -1.7903 -1.7888 0.6263 0.6324 0.6500 0.6579 0.7770 0.7820 1.0612 1.0665 1.4763 1.4787 1.7169 1.7257 2.7239 2.7279 6.2659 6.2668 6.9654 6.9689 7.1170 7.1249 7.6398 7.6411 k = 0.2382-0.2711 0.3547 ( 4325 PWs) bands (ev): -12.6929 -12.6929 -9.8649 -9.8642 -9.4463 -9.4463 -9.3362 -9.3353 -5.4256 -5.4247 -2.3198 -2.3188 -1.9485 -1.9302 -1.8267 -1.8128 -1.7796 -1.7780 0.6377 0.6443 0.6613 0.6669 0.7356 0.7436 1.0573 1.0648 1.4397 1.4412 1.7371 1.7458 2.7382 2.7423 6.2249 6.2265 6.9285 6.9311 7.1736 7.1817 7.6143 7.6154 k = 0.2474-0.2815 0.3684 ( 4325 PWs) bands (ev): -12.6892 -12.6891 -9.8663 -9.8655 -9.4483 -9.4483 -9.3470 -9.3461 -5.4164 -5.4155 -2.3091 -2.3080 -1.9460 -1.9278 -1.8168 -1.8029 -1.7685 -1.7669 0.6409 0.6433 0.6615 0.6692 0.7160 0.7276 1.0537 1.0639 1.4038 1.4042 1.7547 1.7631 2.7505 2.7546 6.1818 6.1843 6.8936 6.8955 7.2287 7.2369 7.5885 7.5895 k = 0.2566-0.2920 0.3820 ( 4327 PWs) bands (ev): -12.6855 -12.6855 -9.8677 -9.8669 -9.4497 -9.4497 -9.3579 -9.3570 -5.4077 -5.4068 -2.2973 -2.2962 -1.9437 -1.9257 -1.8068 -1.7931 -1.7571 -1.7555 0.6154 0.6155 0.6653 0.6774 0.7242 0.7351 1.0502 1.0635 1.3682 1.3693 1.7693 1.7774 2.7607 2.7649 6.1372 6.1403 6.8609 6.8622 7.2820 7.2903 7.5622 7.5630 k = 0.2657-0.3024 0.3957 ( 4327 PWs) bands (ev): -12.6821 -12.6821 -9.8691 -9.8683 -9.4506 -9.4506 -9.3688 -9.3679 -5.3996 -5.3988 -2.2845 -2.2833 -1.9415 -1.9239 -1.7968 -1.7833 -1.7454 -1.7439 0.5793 0.5800 0.6729 0.6874 0.7417 0.7515 1.0462 1.0633 1.3338 1.3369 1.7806 1.7884 2.7688 2.7729 6.0914 6.0951 6.8308 6.8316 7.3329 7.3414 7.5353 7.5359 k = 0.2749-0.3128 0.4093 ( 4331 PWs) bands (ev): -12.6788 -12.6788 -9.8704 -9.8696 -9.4510 -9.4510 -9.3797 -9.3788 -5.3922 -5.3913 -2.2707 -2.2694 -1.9397 -1.9226 -1.7868 -1.7737 -1.7335 -1.7321 0.5439 0.5450 0.6796 0.6964 0.7623 0.7710 1.0410 1.0626 1.3018 1.3074 1.7884 1.7960 2.7747 2.7788 6.0447 6.0489 6.8033 6.8037 7.3812 7.3898 7.5077 7.5078 k = 0.2841-0.3232 0.4230 ( 4337 PWs) bands (ev): -12.6757 -12.6757 -9.8717 -9.8709 -9.4508 -9.4508 -9.3906 -9.3896 -5.3853 -5.3845 -2.2558 -2.2545 -1.9383 -1.9218 -1.7768 -1.7642 -1.7214 -1.7200 0.5112 0.5127 0.6849 0.7041 0.7843 0.7923 1.0336 1.0602 1.2737 1.2822 1.7925 1.7998 2.7785 2.7826 5.9975 6.0022 6.7784 6.7786 7.4258 7.4354 7.4788 7.4799 k = 0.2932-0.3337 0.4366 ( 4337 PWs) bands (ev): -12.6728 -12.6728 -9.8730 -9.8722 -9.4501 -9.4500 -9.4013 -9.4004 -5.3791 -5.3782 -2.2401 -2.2388 -1.9374 -1.9216 -1.7668 -1.7549 -1.7092 -1.7079 0.4820 0.4839 0.6884 0.7101 0.8074 0.8147 1.0228 1.0545 1.2512 1.2625 1.7929 1.7999 2.7803 2.7843 5.9501 5.9552 6.7562 6.7563 7.4437 7.4485 7.4743 7.4779 k = 0.3024-0.3441 0.4502 ( 4329 PWs) bands (ev): -12.6701 -12.6701 -9.8743 -9.8735 -9.4489 -9.4488 -9.4119 -9.4111 -5.3735 -5.3727 -2.2235 -2.2221 -1.9371 -1.9221 -1.7569 -1.7456 -1.6970 -1.6957 0.4568 0.4589 0.6903 0.7145 0.8311 0.8378 1.0078 1.0440 1.2358 1.2493 1.7894 1.7961 2.7801 2.7841 5.9029 5.9082 6.7367 6.7369 7.4150 7.4170 7.5109 7.5170 k = 0.3115-0.3545 0.4639 ( 4325 PWs) bands (ev): -12.6676 -12.6675 -9.8755 -9.8747 -9.4472 -9.4471 -9.4224 -9.4215 -5.3686 -5.3677 -2.2062 -2.2047 -1.9375 -1.9235 -1.7470 -1.7365 -1.6847 -1.6834 0.4356 0.4380 0.6904 0.7172 0.8553 0.8615 0.9883 1.0279 1.2284 1.2427 1.7820 1.7884 2.7781 2.7820 5.8561 5.8616 6.7198 6.7202 7.3826 7.3841 7.5465 7.5527 k = 0.3207-0.3649 0.4775 ( 4323 PWs) bands (ev): -12.6652 -12.6652 -9.8766 -9.8758 -9.4452 -9.4450 -9.4326 -9.4318 -5.3642 -5.3634 -2.1881 -2.1866 -1.9387 -1.9257 -1.7371 -1.7275 -1.6724 -1.6712 0.4188 0.4215 0.6887 0.7183 0.8798 0.8856 0.9650 1.0069 1.2283 1.2422 1.7708 1.7769 2.7743 2.7781 5.8100 5.8156 6.7055 6.7059 7.3486 7.3498 7.5790 7.5849 k = 0.3299-0.3754 0.4912 ( 4319 PWs) bands (ev): -12.6631 -12.6631 -9.8777 -9.8769 -9.4446 -9.4436 -9.4407 -9.4407 -5.3605 -5.3597 -2.1694 -2.1678 -1.9409 -1.9289 -1.7272 -1.7185 -1.6603 -1.6592 0.4064 0.4092 0.6853 0.7177 0.9044 0.9098 0.9392 0.9826 1.2339 1.2465 1.7558 1.7616 2.7691 2.7728 5.7649 5.7705 6.6937 6.6940 7.3132 7.3143 7.6081 7.6137 k = 0.3390-0.3858 0.5048 ( 4317 PWs) bands (ev): -12.6612 -12.6612 -9.8787 -9.8780 -9.4530 -9.4521 -9.4392 -9.4391 -5.3574 -5.3566 -2.1502 -2.1486 -1.9440 -1.9330 -1.7172 -1.7095 -1.6484 -1.6473 0.3983 0.4013 0.6802 0.7154 0.9120 0.9291 0.9341 0.9568 1.2435 1.2547 1.7372 1.7428 2.7624 2.7660 5.7209 5.7266 6.6841 6.6844 7.2767 7.2776 7.6340 7.6391 k = 0.3482-0.3962 0.5185 ( 4313 PWs) bands (ev): -12.6594 -12.6594 -9.8797 -9.8790 -9.4624 -9.4615 -9.4360 -9.4360 -5.3547 -5.3540 -2.1306 -2.1290 -1.9480 -1.9381 -1.7073 -1.7005 -1.6367 -1.6356 0.3945 0.3978 0.6733 0.7111 0.8849 0.9308 0.9536 0.9581 1.2558 1.2655 1.7151 1.7204 2.7546 2.7580 5.6782 5.6839 6.6766 6.6769 7.2393 7.2402 7.6567 7.6614 k = 0.3482-0.3962 0.5185 ( 4313 PWs) bands (ev): -12.6594 -12.6594 -9.8797 -9.8790 -9.4624 -9.4615 -9.4360 -9.4360 -5.3547 -5.3540 -2.1306 -2.1290 -1.9480 -1.9381 -1.7073 -1.7005 -1.6367 -1.6356 0.3945 0.3978 0.6733 0.7111 0.8849 0.9308 0.9536 0.9581 1.2558 1.2655 1.7151 1.7204 2.7546 2.7580 5.6782 5.6839 6.6766 6.6769 7.2393 7.2402 7.6567 7.6614 k = 0.3554-0.3804 0.5115 ( 4319 PWs) bands (ev): -12.6604 -12.6604 -9.8791 -9.8784 -9.4595 -9.4586 -9.4357 -9.4354 -5.3563 -5.3555 -2.1415 -2.1399 -1.9454 -1.9349 -1.7147 -1.7071 -1.6409 -1.6395 0.3960 0.3991 0.6773 0.7136 0.8982 0.9384 0.9401 0.9496 1.2507 1.2610 1.7277 1.7331 2.7584 2.7618 5.7009 5.7066 6.6812 6.6815 7.2586 7.2595 7.6443 7.6492 k = 0.3627-0.3647 0.5045 ( 4321 PWs) bands (ev): -12.6616 -12.6616 -9.8784 -9.8777 -9.4605 -9.4597 -9.4305 -9.4301 -5.3584 -5.3576 -2.1536 -2.1522 -1.9422 -1.9310 -1.7262 -1.7175 -1.6418 -1.6400 0.3982 0.4012 0.6810 0.7153 0.9047 0.9220 0.9314 0.9625 1.2490 1.2595 1.7410 1.7465 2.7610 2.7645 5.7259 5.7316 6.6882 6.6886 7.2777 7.2788 7.6292 7.6343 k = 0.3699-0.3489 0.4976 ( 4323 PWs) bands (ev): -12.6630 -12.6630 -9.8775 -9.8768 -9.4640 -9.4633 -9.4223 -9.4218 -5.3610 -5.3603 -2.1668 -2.1654 -1.9387 -1.9267 -1.7406 -1.7305 -1.6403 -1.6381 0.4009 0.4038 0.6836 0.7153 0.8921 0.9010 0.9420 0.9789 1.2500 1.2606 1.7547 1.7602 2.7627 2.7662 5.7531 5.7588 6.6976 6.6982 7.2963 7.2977 7.6119 7.6169 k = 0.3771-0.3331 0.4906 ( 4320 PWs) bands (ev): -12.6646 -12.6646 -9.8764 -9.8757 -9.4685 -9.4678 -9.4127 -9.4120 -5.3642 -5.3635 -2.1805 -2.1793 -1.9351 -1.9221 -1.7565 -1.7449 -1.6372 -1.6350 0.4035 0.4063 0.6839 0.7123 0.8737 0.8798 0.9604 0.9969 1.2533 1.2638 1.7684 1.7740 2.7633 2.7668 5.7822 5.7878 6.7094 6.7102 7.3140 7.3158 7.5928 7.5978 k = 0.3843-0.3173 0.4836 ( 4325 PWs) bands (ev): -12.6663 -12.6663 -9.8752 -9.8745 -9.4732 -9.4726 -9.4023 -9.4016 -5.3678 -5.3671 -2.1946 -2.1935 -1.9317 -1.9175 -1.7731 -1.7598 -1.6333 -1.6311 0.4057 0.4085 0.6804 0.7047 0.8570 0.8608 0.9818 1.0165 1.2582 1.2684 1.7819 1.7874 2.7631 2.7664 5.8127 5.8183 6.7235 6.7246 7.3305 7.3328 7.5724 7.5772 k = 0.3916-0.3015 0.4767 ( 4326 PWs) bands (ev): -12.6681 -12.6681 -9.8739 -9.8732 -9.4781 -9.4775 -9.3915 -9.3908 -5.3719 -5.3711 -2.2086 -2.2078 -1.9290 -1.9132 -1.7895 -1.7744 -1.6289 -1.6268 0.4072 0.4101 0.6716 0.6914 0.8442 0.8466 1.0055 1.0380 1.2641 1.2741 1.7947 1.8001 2.7619 2.7652 5.8443 5.8498 6.7400 6.7413 7.3455 7.3483 7.5512 7.5557 k = 0.3988-0.2857 0.4697 ( 4325 PWs) bands (ev): -12.6700 -12.6700 -9.8725 -9.8718 -9.4829 -9.4823 -9.3805 -9.3799 -5.3762 -5.3754 -2.2225 -2.2217 -1.9271 -1.9097 -1.8051 -1.7881 -1.6244 -1.6224 0.4077 0.4108 0.6571 0.6727 0.8355 0.8386 1.0313 1.0613 1.2707 1.2804 1.8066 1.8119 2.7599 2.7631 5.8767 5.8820 6.7589 6.7605 7.3587 7.3622 7.5297 7.5337 k = 0.4060-0.2700 0.4628 ( 4325 PWs) bands (ev): -12.6719 -12.6719 -9.8710 -9.8704 -9.4875 -9.4870 -9.3696 -9.3690 -5.3807 -5.3800 -2.2358 -2.2352 -1.9266 -1.9076 -1.8191 -1.8002 -1.6198 -1.6180 0.4070 0.4104 0.6379 0.6502 0.8310 0.8352 1.0589 1.0864 1.2777 1.2871 1.8173 1.8224 2.7572 2.7602 5.9093 5.9145 6.7800 6.7819 7.3696 7.3739 7.5084 7.5118 k = 0.4133-0.2542 0.4558 ( 4323 PWs) bands (ev): -12.6738 -12.6738 -9.8695 -9.8689 -9.4920 -9.4915 -9.3588 -9.3582 -5.3854 -5.3847 -2.2486 -2.2480 -1.9277 -1.9078 -1.8303 -1.8103 -1.6153 -1.6136 0.4051 0.4087 0.6159 0.6259 0.8300 0.8346 1.0881 1.1132 1.2848 1.2939 1.8265 1.8313 2.7539 2.7568 5.9419 5.9469 6.8035 6.8057 7.3776 7.3829 7.4880 7.4906 k = 0.4205-0.2384 0.4488 ( 4322 PWs) bands (ev): -12.6757 -12.6757 -9.8679 -9.8673 -9.4963 -9.4958 -9.3483 -9.3478 -5.3902 -5.3895 -2.2606 -2.2601 -1.9308 -1.9111 -1.8379 -1.8180 -1.6109 -1.6094 0.4017 0.4054 0.5931 0.6014 0.8310 0.8357 1.1186 1.1414 1.2918 1.3007 1.8340 1.8386 2.7501 2.7528 5.9739 5.9786 6.8292 6.8318 7.3820 7.3886 7.4688 7.4706 k = 0.4277-0.2226 0.4419 ( 4326 PWs) bands (ev): -12.6776 -12.6776 -9.8664 -9.8658 -9.5003 -9.4999 -9.3383 -9.3378 -5.3949 -5.3943 -2.2718 -2.2713 -1.9358 -1.9176 -1.8417 -1.8232 -1.6068 -1.6055 0.3967 0.4004 0.5713 0.5782 0.8331 0.8377 1.1498 1.1707 1.2985 1.3073 1.8397 1.8441 2.7460 2.7485 6.0049 6.0093 6.8570 6.8600 7.3822 7.3902 7.4514 7.4533 k = 0.4349-0.2068 0.4349 ( 4328 PWs) bands (ev): -12.6793 -12.6793 -9.8648 -9.8643 -9.5041 -9.5037 -9.3288 -9.3283 -5.3995 -5.3989 -2.2820 -2.2815 -1.9422 -1.9264 -1.8424 -1.8262 -1.6029 -1.6018 0.3900 0.3936 0.5514 0.5573 0.8357 0.8400 1.1813 1.2005 1.3050 1.3138 1.8435 1.8476 2.7416 2.7439 6.0344 6.0386 6.8869 6.8903 7.3776 7.3867 7.4362 7.4393 k = 0.4422-0.1911 0.4279 ( 4327 PWs) bands (ev): -12.6810 -12.6810 -9.8634 -9.8629 -9.5075 -9.5071 -9.3199 -9.3195 -5.4039 -5.4034 -2.2912 -2.2907 -1.9495 -1.9363 -1.8412 -1.8276 -1.5994 -1.5984 0.3818 0.3851 0.5344 0.5393 0.8383 0.8423 1.2122 1.2303 1.3109 1.3201 1.8455 1.8493 2.7372 2.7392 6.0621 6.0659 6.9185 6.9223 7.3688 7.3784 7.4233 7.4275 k = 0.4494-0.1753 0.4210 ( 4324 PWs) bands (ev): -12.6825 -12.6825 -9.8620 -9.8616 -9.5106 -9.5103 -9.3118 -9.3115 -5.4081 -5.4076 -2.2993 -2.2989 -1.9570 -1.9463 -1.8390 -1.8278 -1.5962 -1.5953 0.3724 0.3752 0.5204 0.5244 0.8408 0.8445 1.2419 1.2594 1.3164 1.3263 1.8458 1.8493 2.7328 2.7346 6.0876 6.0910 6.9517 6.9557 7.3575 7.3669 7.4114 7.4163 k = 0.4566-0.1595 0.4140 ( 4327 PWs) bands (ev): -12.6839 -12.6839 -9.8607 -9.8604 -9.5134 -9.5131 -9.3046 -9.3043 -5.4118 -5.4114 -2.3064 -2.3060 -1.9644 -1.9557 -1.8365 -1.8274 -1.5933 -1.5926 0.3623 0.3645 0.5095 0.5126 0.8431 0.8464 1.2693 1.2871 1.3212 1.3327 1.8445 1.8477 2.7286 2.7302 6.1106 6.1135 6.9860 6.9903 7.3453 7.3544 7.3985 7.4039 k = 0.4639-0.1437 0.4071 ( 4327 PWs) bands (ev): -12.6851 -12.6851 -9.8596 -9.8593 -9.5157 -9.5155 -9.2984 -9.2981 -5.4151 -5.4148 -2.3123 -2.3120 -1.9710 -1.9643 -1.8338 -1.8266 -1.5908 -1.5903 0.3522 0.3540 0.5011 0.5035 0.8451 0.8480 1.2928 1.3123 1.3256 1.3402 1.8421 1.8449 2.7248 2.7262 6.1306 6.1331 7.0208 7.0253 7.3335 7.3422 7.3836 7.3895 k = 0.4711-0.1279 0.4001 ( 4326 PWs) bands (ev): -12.6861 -12.6861 -9.8587 -9.8584 -9.5177 -9.5175 -9.2931 -9.2929 -5.4179 -5.4176 -2.3172 -2.3169 -1.9768 -1.9716 -1.8313 -1.8258 -1.5888 -1.5883 0.3429 0.3442 0.4950 0.4967 0.8469 0.8492 1.3104 1.3275 1.3364 1.3498 1.8390 1.8414 2.7215 2.7226 6.1474 6.1494 7.0554 7.0599 7.3223 7.3309 7.3669 7.3732 k = 0.4783-0.1121 0.3931 ( 4324 PWs) bands (ev): -12.6869 -12.6868 -9.8579 -9.8577 -9.5192 -9.5190 -9.2890 -9.2888 -5.4202 -5.4199 -2.3210 -2.3207 -1.9813 -1.9776 -1.8292 -1.8252 -1.5872 -1.5868 0.3350 0.3359 0.4906 0.4919 0.8483 0.8501 1.3214 1.3306 1.3547 1.3614 1.8358 1.8376 2.7189 2.7197 6.1608 6.1623 7.0886 7.0930 7.3117 7.3201 7.3498 7.3563 k = 0.4855-0.0964 0.3862 ( 4325 PWs) bands (ev): -12.6874 -12.6874 -9.8573 -9.8572 -9.5203 -9.5202 -9.2860 -9.2859 -5.4218 -5.4216 -2.3236 -2.3235 -1.9845 -1.9821 -1.8274 -1.8248 -1.5860 -1.5858 0.3290 0.3296 0.4877 0.4885 0.8494 0.8507 1.3275 1.3323 1.3690 1.3722 1.8330 1.8342 2.7169 2.7175 6.1706 6.1716 7.1184 7.1222 7.3013 7.3084 7.3357 7.3412 k = 0.4928-0.0806 0.3792 ( 4320 PWs) bands (ev): -12.6878 -12.6878 -9.8570 -9.8569 -9.5210 -9.5209 -9.2841 -9.2841 -5.4227 -5.4227 -2.3252 -2.3251 -1.9862 -1.9850 -1.8260 -1.8248 -1.5853 -1.5852 0.3254 0.3257 0.4862 0.4865 0.8502 0.8508 1.3309 1.3330 1.3781 1.3795 1.8312 1.8318 2.7158 2.7161 6.1766 6.1771 7.1412 7.1436 7.2921 7.2962 7.3280 7.3309 k = 0.5000-0.0648 0.3722 ( 4314 PWs) bands (ev): -12.6879 -12.6879 -9.8568 -9.8568 -9.5211 -9.5211 -9.2835 -9.2835 -5.4230 -5.4230 -2.3257 -2.3257 -1.9864 -1.9864 -1.8252 -1.8252 -1.5850 -1.5850 0.3242 0.3242 0.4858 0.4858 0.8507 0.8507 1.3326 1.3326 1.3816 1.3816 1.8308 1.8308 2.7155 2.7155 6.1788 6.1788 7.1510 7.1510 7.2892 7.2892 7.3265 7.3265 k = 0.5000-0.0648 0.3722 ( 4314 PWs) bands (ev): -12.6879 -12.6879 -9.8568 -9.8568 -9.5211 -9.5211 -9.2835 -9.2835 -5.4230 -5.4230 -2.3257 -2.3257 -1.9864 -1.9864 -1.8252 -1.8252 -1.5850 -1.5850 0.3242 0.3242 0.4858 0.4858 0.8507 0.8507 1.3326 1.3326 1.3816 1.3816 1.8308 1.8308 2.7155 2.7155 6.1788 6.1788 7.1510 7.1510 7.2892 7.2892 7.3265 7.3265 k = 0.4911-0.0546 0.3860 ( 4320 PWs) bands (ev): -12.6875 -12.6875 -9.8582 -9.8582 -9.5209 -9.5209 -9.2837 -9.2836 -5.4211 -5.4211 -2.3251 -2.3251 -1.9880 -1.9877 -1.8250 -1.8250 -1.5874 -1.5871 0.3251 0.3273 0.4871 0.4900 0.8486 0.8486 1.3339 1.3347 1.3821 1.3823 1.8304 1.8307 2.7145 2.7145 6.1743 6.1743 7.1500 7.1506 7.2888 7.2888 7.3249 7.3251 k = 0.4821-0.0445 0.3998 ( 4328 PWs) bands (ev): -12.6862 -12.6862 -9.8625 -9.8624 -9.5203 -9.5203 -9.2840 -9.2840 -5.4154 -5.4154 -2.3234 -2.3233 -1.9924 -1.9920 -1.8244 -1.8244 -1.5942 -1.5936 0.3300 0.3343 0.4938 0.4996 0.8423 0.8423 1.3386 1.3402 1.3836 1.3840 1.8298 1.8304 2.7115 2.7116 6.1609 6.1610 7.1476 7.1489 7.2872 7.2873 7.3203 7.3205 k = 0.4732-0.0343 0.4135 ( 4328 PWs) bands (ev): -12.6841 -12.6841 -9.8694 -9.8694 -9.5192 -9.5192 -9.2847 -9.2846 -5.4059 -5.4059 -2.3206 -2.3205 -1.9996 -1.9989 -1.8234 -1.8233 -1.6053 -1.6044 0.3387 0.3451 0.5057 0.5143 0.8318 0.8318 1.3467 1.3489 1.3862 1.3870 1.8289 1.8298 2.7066 2.7066 6.1397 6.1398 7.1439 7.1458 7.2839 7.2842 7.3126 7.3129 k = 0.4643-0.0241 0.4273 ( 4328 PWs) bands (ev): -12.6812 -12.6812 -9.8790 -9.8790 -9.5177 -9.5177 -9.2856 -9.2855 -5.3929 -5.3929 -2.3169 -2.3168 -2.0094 -2.0085 -1.8215 -1.8215 -1.6203 -1.6192 0.3511 0.3594 0.5225 0.5338 0.8171 0.8172 1.3579 1.3607 1.3901 1.3914 1.8278 1.8290 2.6996 2.6997 6.1118 6.1121 7.1389 7.1414 7.2777 7.2785 7.3020 7.3022 k = 0.4554-0.0140 0.4411 ( 4320 PWs) bands (ev): -12.6775 -12.6775 -9.8911 -9.8911 -9.5158 -9.5157 -9.2868 -9.2867 -5.3764 -5.3764 -2.3125 -2.3125 -2.0215 -2.0204 -1.8187 -1.8186 -1.6391 -1.6377 0.3669 0.3769 0.5438 0.5576 0.7983 0.7985 1.3718 1.3745 1.3955 1.3981 1.8265 1.8281 2.6908 2.6909 6.0788 6.0792 7.1327 7.1358 7.2678 7.2694 7.2884 7.2886 k = 0.4464-0.0038 0.4548 ( 4322 PWs) bands (ev): -12.6730 -12.6730 -9.9055 -9.9055 -9.5134 -9.5134 -9.2882 -9.2881 -5.3567 -5.3567 -2.3079 -2.3078 -2.0356 -2.0343 -1.8144 -1.8143 -1.6611 -1.6594 0.3856 0.3972 0.5690 0.5853 0.7754 0.7757 1.3866 1.3880 1.4042 1.4093 1.8252 1.8272 2.6801 2.6801 6.0423 6.0427 7.1253 7.1290 7.2532 7.2557 7.2718 7.2723 k = 0.4375 0.0063 0.4686 ( 4328 PWs) bands (ev): -12.6678 -12.6678 -9.9221 -9.9221 -9.5107 -9.5106 -9.2898 -9.2897 -5.3340 -5.3340 -2.3033 -2.3032 -2.0514 -2.0499 -1.8084 -1.8082 -1.6860 -1.6840 0.4069 0.4198 0.5974 0.6161 0.7485 0.7490 1.3985 1.3986 1.4196 1.4275 1.8239 1.8265 2.6675 2.6676 6.0037 6.0043 7.1165 7.1209 7.2339 7.2368 7.2527 7.2531 k = 0.4286 0.0165 0.4823 ( 4326 PWs) bands (ev): -12.6620 -12.6620 -9.9405 -9.9405 -9.5076 -9.5075 -9.2918 -9.2916 -5.3088 -5.3087 -2.2991 -2.2990 -2.0685 -2.0668 -1.8001 -1.7999 -1.7131 -1.7108 0.4302 0.4442 0.6280 0.6492 0.7180 0.7191 1.4074 1.4077 1.4415 1.4512 1.8230 1.8261 2.6532 2.6532 5.9644 5.9652 7.1062 7.1112 7.2095 7.2122 7.2310 7.2316 k = 0.4196 0.0267 0.4961 ( 4326 PWs) bands (ev): -12.6556 -12.6556 -9.9606 -9.9606 -9.5041 -9.5040 -9.2940 -9.2938 -5.2812 -5.2812 -2.2958 -2.2956 -2.0865 -2.0847 -1.7897 -1.7892 -1.7417 -1.7390 0.4549 0.4699 0.6547 0.6738 0.6916 0.6943 1.4161 1.4164 1.4673 1.4784 1.8224 1.8264 2.6372 2.6372 5.9256 5.9265 7.0937 7.0993 7.1797 7.1817 7.2074 7.2094 k = 0.4107 0.0368 0.5099 ( 4326 PWs) bands (ev): -12.6486 -12.6486 -9.9821 -9.9820 -9.5003 -9.5001 -9.2964 -9.2962 -5.2516 -5.2516 -2.2937 -2.2935 -2.1052 -2.1031 -1.7827 -1.7823 -1.7647 -1.7619 0.4805 0.4961 0.6376 0.6415 0.7061 0.7254 1.4253 1.4255 1.4956 1.5084 1.8226 1.8274 2.6196 2.6197 5.8883 5.8895 7.0780 7.0839 7.1443 7.1458 7.1842 7.1874 k = 0.4018 0.0470 0.5236 ( 4326 PWs) bands (ev): -12.6411 -12.6411 -10.0046 -10.0046 -9.4961 -9.4960 -9.2991 -9.2989 -5.2205 -5.2205 -2.2931 -2.2929 -2.1241 -2.1219 -1.8076 -1.8059 -1.7529 -1.7520 0.5059 0.5216 0.5985 0.6003 0.7410 0.7632 1.4350 1.4351 1.5259 1.5404 1.8237 1.8296 2.6006 2.6008 5.8533 5.8547 7.0577 7.0633 7.1038 7.1048 7.1635 7.1671 k = 0.3929 0.0571 0.5374 ( 4320 PWs) bands (ev): -12.6333 -12.6333 -10.0280 -10.0280 -9.4916 -9.4915 -9.3020 -9.3018 -5.1882 -5.1882 -2.2942 -2.2940 -2.1429 -2.1406 -1.8396 -1.8374 -1.7311 -1.7306 0.5248 0.5351 0.5617 0.5661 0.7781 0.8017 1.4454 1.4454 1.5576 1.5740 1.8261 1.8333 2.5804 2.5806 5.8214 5.8229 7.0316 7.0360 7.0596 7.0600 7.1466 7.1500 k = 0.3839 0.0673 0.5511 ( 4320 PWs) bands (ev): -12.6252 -12.6252 -10.0518 -10.0518 -9.4869 -9.4867 -9.3052 -9.3050 -5.1551 -5.1550 -2.2970 -2.2968 -2.1614 -2.1589 -1.8723 -1.8699 -1.7048 -1.7044 0.4961 0.4964 0.5672 0.5818 0.8154 0.8399 1.4562 1.4563 1.5902 1.6086 1.8301 1.8387 2.5592 2.5595 5.7929 5.7946 6.9977 6.9992 7.0141 7.0156 7.1336 7.1363 k = 0.3750 0.0775 0.5649 ( 4320 PWs) bands (ev): -12.6168 -12.6168 -10.0759 -10.0759 -9.4819 -9.4817 -9.3086 -9.3084 -5.1216 -5.1215 -2.3016 -2.3014 -2.1792 -2.1767 -1.9051 -1.9026 -1.6741 -1.6738 0.4445 0.4450 0.5913 0.6067 0.8521 0.8769 1.4676 1.4677 1.6231 1.6435 1.8359 1.8462 2.5372 2.5375 5.7681 5.7700 6.9511 6.9520 6.9728 6.9757 7.1238 7.1258 k = 0.3661 0.0876 0.5787 ( 4318 PWs) bands (ev): -12.6084 -12.6084 -10.0999 -10.0999 -9.4766 -9.4764 -9.3122 -9.3120 -5.0881 -5.0881 -2.3077 -2.3075 -2.1961 -2.1935 -1.9376 -1.9350 -1.6394 -1.6391 0.3888 0.3893 0.6165 0.6317 0.8873 0.9121 1.4794 1.4796 1.6557 1.6782 1.8440 1.8560 2.5146 2.5150 5.7474 5.7494 6.8979 6.8993 6.9336 6.9361 7.1162 7.1175 k = 0.3571 0.0978 0.5924 ( 4322 PWs) bands (ev): -12.5999 -12.5999 -10.1236 -10.1236 -9.4712 -9.4710 -9.3161 -9.3159 -5.0550 -5.0550 -2.3151 -2.3149 -2.2118 -2.2092 -1.9695 -1.9668 -1.6010 -1.6007 0.3302 0.3307 0.6412 0.6560 0.9204 0.9449 1.4915 1.4917 1.6878 1.7121 1.8544 1.8682 2.4917 2.4922 5.7308 5.7329 6.8428 6.8444 6.8936 6.8955 7.1101 7.1110 k = 0.3482 0.1079 0.6062 ( 4324 PWs) bands (ev): -12.5915 -12.5915 -10.1466 -10.1465 -9.4656 -9.4654 -9.3201 -9.3199 -5.0228 -5.0228 -2.3235 -2.3233 -2.2263 -2.2236 -2.0004 -1.9976 -1.5591 -1.5588 0.2693 0.2698 0.6651 0.6795 0.9507 0.9745 1.5038 1.5041 1.7190 1.7447 1.8672 1.8825 2.4689 2.4694 5.7182 5.7204 6.7872 6.7890 6.8531 6.8546 7.1052 7.1057 k = 0.3393 0.1181 0.6199 ( 4330 PWs) bands (ev): -12.5834 -12.5834 -10.1686 -10.1686 -9.4599 -9.4597 -9.3244 -9.3241 -4.9919 -4.9918 -2.3325 -2.3324 -2.2393 -2.2365 -2.0301 -2.0274 -1.5143 -1.5140 0.2068 0.2072 0.6881 0.7017 0.9778 1.0007 1.5162 1.5165 1.7492 1.7756 1.8822 1.8986 2.4464 2.4469 5.7095 5.7118 6.7319 6.7338 6.8129 6.8139 7.1011 7.1014 k = 0.3304 0.1283 0.6337 ( 4334 PWs) bands (ev): -12.5756 -12.5756 -10.1894 -10.1894 -9.4541 -9.4539 -9.3287 -9.3285 -4.9625 -4.9625 -2.3419 -2.3418 -2.2506 -2.2479 -2.0585 -2.0557 -1.4671 -1.4668 0.1432 0.1436 0.7098 0.7227 1.0015 1.0231 1.5285 1.5288 1.7784 1.8047 1.8988 1.9158 2.4245 2.4250 5.7045 5.7069 6.6779 6.6799 6.7736 6.7744 7.0977 7.0979 k = 0.3214 0.1384 0.6475 ( 4330 PWs) bands (ev): -12.5682 -12.5682 -10.2088 -10.2088 -9.4483 -9.4480 -9.3332 -9.3330 -4.9351 -4.9351 -2.3514 -2.3512 -2.2602 -2.2575 -2.0851 -2.0824 -1.4181 -1.4179 0.0793 0.0797 0.7303 0.7423 1.0215 1.0416 1.5404 1.5408 1.8065 1.8320 1.9162 1.9331 2.4036 2.4041 5.7029 5.7052 6.6259 6.6279 6.7361 6.7366 7.0949 7.0949 k = 0.3125 0.1486 0.6612 ( 4330 PWs) bands (ev): -12.5614 -12.5614 -10.2266 -10.2266 -9.4425 -9.4423 -9.3378 -9.3376 -4.9100 -4.9100 -2.3605 -2.3604 -2.2681 -2.2654 -2.1100 -2.1072 -1.3684 -1.3682 0.0161 0.0164 0.7492 0.7603 1.0380 1.0563 1.5519 1.5522 1.8336 1.8577 1.9332 1.9496 2.3840 2.3845 5.7042 5.7064 6.5767 6.5787 6.7011 6.7014 7.0924 7.0925 k = 0.3036 0.1587 0.6750 ( 4324 PWs) bands (ev): -12.5553 -12.5553 -10.2424 -10.2424 -9.4368 -9.4366 -9.3423 -9.3421 -4.8876 -4.8876 -2.3691 -2.3689 -2.2741 -2.2714 -2.1327 -2.1300 -1.3188 -1.3186 -0.0453 -0.0451 0.7665 0.7764 1.0513 1.0675 1.5625 1.5629 1.8594 1.8818 1.9488 1.9646 2.3660 2.3665 5.7078 5.7099 6.5312 6.5331 6.6691 6.6693 7.0903 7.0904 k = 0.2946 0.1689 0.6888 ( 4320 PWs) bands (ev): -12.5499 -12.5499 -10.2561 -10.2561 -9.4314 -9.4312 -9.3468 -9.3466 -4.8681 -4.8681 -2.3768 -2.3767 -2.2783 -2.2757 -2.1530 -2.1505 -1.2708 -1.2707 -0.1035 -0.1033 0.7819 0.7906 1.0616 1.0755 1.5721 1.5725 1.8836 1.9042 1.9622 1.9771 2.3501 2.3505 5.7131 5.7151 6.4902 6.4919 6.6410 6.6410 7.0886 7.0886 k = 0.2857 0.1791 0.7025 ( 4322 PWs) bands (ev): -12.5454 -12.5454 -10.2676 -10.2676 -9.4264 -9.4262 -9.3510 -9.3508 -4.8518 -4.8518 -2.3834 -2.3833 -2.2808 -2.2785 -2.1708 -2.1684 -1.2262 -1.2261 -0.1566 -0.1564 0.7952 0.8024 1.0694 1.0809 1.5805 1.5808 1.9058 1.9244 1.9727 1.9867 2.3365 2.3369 5.7193 5.7210 6.4547 6.4562 6.6171 6.6171 7.0871 7.0872 k = 0.2768 0.1892 0.7163 ( 4318 PWs) bands (ev): -12.5418 -12.5418 -10.2767 -10.2767 -9.4220 -9.4218 -9.3548 -9.3546 -4.8389 -4.8388 -2.3888 -2.3887 -2.2818 -2.2798 -2.1855 -2.1834 -1.1872 -1.1871 -0.2023 -0.2021 0.8061 0.8117 1.0753 1.0840 1.5873 1.5876 1.9255 1.9417 1.9801 1.9930 2.3256 2.3259 5.7255 5.7269 6.4258 6.4270 6.5980 6.5980 7.0860 7.0860 k = 0.2679 0.1994 0.7300 ( 4320 PWs) bands (ev): -12.5391 -12.5391 -10.2832 -10.2832 -9.4184 -9.4183 -9.3579 -9.3578 -4.8295 -4.8295 -2.3927 -2.3927 -2.2818 -2.2802 -2.1966 -2.1950 -1.1563 -1.1563 -0.2379 -0.2378 0.8144 0.8183 1.0795 1.0855 1.5924 1.5926 1.9419 1.9552 1.9848 1.9958 2.3176 2.3178 5.7309 5.7319 6.4043 6.4051 6.5840 6.5840 7.0851 7.0852 k = 0.2589 0.2095 0.7438 ( 4320 PWs) bands (ev): -12.5375 -12.5375 -10.2872 -10.2872 -9.4160 -9.4160 -9.3599 -9.3599 -4.8238 -4.8238 -2.3951 -2.3951 -2.2811 -2.2803 -2.2034 -2.2026 -1.1363 -1.1363 -0.2608 -0.2607 0.8200 0.8219 1.0825 1.0855 1.5956 1.5956 1.9544 1.9625 1.9883 1.9953 2.3127 2.3128 5.7346 5.7351 6.3910 6.3915 6.5755 6.5756 7.0847 7.0847 k = 0.2500 0.2197 0.7576 ( 4320 PWs) bands (ev): -12.5370 -12.5370 -10.2885 -10.2885 -9.4152 -9.4152 -9.3606 -9.3606 -4.8219 -4.8219 -2.3959 -2.3959 -2.2805 -2.2805 -2.2055 -2.2055 -1.1294 -1.1294 -0.2686 -0.2686 0.8225 0.8225 1.0845 1.0845 1.5967 1.5967 1.9619 1.9619 1.9922 1.9922 2.3111 2.3111 5.7361 5.7361 6.3867 6.3867 6.5727 6.5727 7.0845 7.0845 k = 0.1931-0.2197 0.7576 ( 4327 PWs) bands (ev): -12.5732 -12.5732 -10.1730 -10.1729 -9.4489 -9.4460 -9.3825 -9.3795 -4.9397 -4.9392 -2.4181 -2.4160 -2.1178 -2.1118 -1.7842 -1.7804 -1.6203 -1.6140 0.2773 0.2799 0.5673 0.5852 0.8317 0.8585 1.4981 1.5175 1.6961 1.7082 1.8803 1.8822 2.4963 2.4969 5.6652 5.6710 6.3273 6.3322 6.9360 6.9433 7.1691 7.1744 k = 0.2017-0.2295 0.7443 ( 4325 PWs) bands (ev): -12.5797 -12.5797 -10.1517 -10.1515 -9.4510 -9.4481 -9.3874 -9.3844 -4.9669 -4.9664 -2.3968 -2.3946 -2.1069 -2.1005 -1.7753 -1.7711 -1.6358 -1.6291 0.3256 0.3282 0.5495 0.5670 0.8252 0.8521 1.4788 1.4990 1.6497 1.6623 1.8683 1.8701 2.5164 2.5174 5.6665 5.6725 6.3665 6.3715 6.9236 6.9307 7.2043 7.2096 k = 0.2103-0.2393 0.7310 ( 4317 PWs) bands (ev): -12.5864 -12.5864 -10.1295 -10.1293 -9.4531 -9.4502 -9.3921 -9.3892 -4.9959 -4.9954 -2.3750 -2.3728 -2.0954 -2.0885 -1.7665 -1.7620 -1.6485 -1.6414 0.3718 0.3745 0.5328 0.5499 0.8192 0.8459 1.4579 1.4786 1.6009 1.6139 1.8564 1.8584 2.5369 2.5383 5.6681 5.6741 6.4113 6.4166 6.9098 6.9165 7.2417 7.2467 k = 0.2189-0.2491 0.7177 ( 4313 PWs) bands (ev): -12.5932 -12.5932 -10.1069 -10.1066 -9.4549 -9.4520 -9.3967 -9.3938 -5.0264 -5.0258 -2.3529 -2.3506 -2.0833 -2.0761 -1.7580 -1.7533 -1.6586 -1.6512 0.4148 0.4183 0.5181 0.5346 0.8135 0.8399 1.4359 1.4569 1.5506 1.5637 1.8447 1.8471 2.5576 2.5593 5.6696 5.6758 6.4611 6.4668 6.8951 6.9018 7.2803 7.2851 k = 0.2275-0.2589 0.7044 ( 4319 PWs) bands (ev): -12.6001 -12.6001 -10.0839 -10.0837 -9.4567 -9.4538 -9.4012 -9.3983 -5.0577 -5.0572 -2.3307 -2.3284 -2.0708 -2.0631 -1.7496 -1.7449 -1.6663 -1.6588 0.4517 0.4572 0.5081 0.5231 0.8083 0.8340 1.4132 1.4339 1.4996 1.5125 1.8331 1.8360 2.5782 2.5802 5.6710 5.6772 6.5151 6.5215 6.8806 6.8873 7.3193 7.3239 k = 0.2362-0.2687 0.6911 ( 4320 PWs) bands (ev): -12.6070 -12.6070 -10.0610 -10.0607 -9.4582 -9.4554 -9.4055 -9.4026 -5.0896 -5.0890 -2.3086 -2.3062 -2.0579 -2.0499 -1.7416 -1.7370 -1.6716 -1.6643 0.4687 0.4794 0.5173 0.5261 0.8037 0.8284 1.3905 1.4097 1.4491 1.4609 1.8216 1.8250 2.5986 2.6008 5.6723 5.6785 6.5715 6.5789 6.8675 6.8746 7.3581 7.3623 k = 0.2448-0.2785 0.6779 ( 4322 PWs) bands (ev): -12.6137 -12.6137 -10.0385 -10.0381 -9.4596 -9.4568 -9.4095 -9.4067 -5.1215 -5.1209 -2.2868 -2.2844 -2.0450 -2.0366 -1.7342 -1.7298 -1.6748 -1.6679 0.4633 0.4764 0.5475 0.5526 0.7997 0.8229 1.3683 1.3805 1.4032 1.4102 1.8103 1.8141 2.6186 2.6210 5.6733 5.6795 6.6274 6.6360 6.8587 6.8664 7.3960 7.3998 k = 0.2534-0.2883 0.6646 ( 4330 PWs) bands (ev): -12.6202 -12.6202 -10.0164 -10.0160 -9.4608 -9.4580 -9.4134 -9.4107 -5.1529 -5.1523 -2.2655 -2.2632 -2.0320 -2.0234 -1.7274 -1.7235 -1.6757 -1.6697 0.4532 0.4664 0.5791 0.5854 0.7967 0.8180 1.3372 1.3479 1.3574 1.3752 1.7991 1.8033 2.6378 2.6404 5.6742 5.6804 6.6765 6.6863 6.8599 6.8681 7.4323 7.4357 k = 0.2620-0.2982 0.6513 ( 4330 PWs) bands (ev): -12.6264 -12.6264 -9.9953 -9.9948 -9.4617 -9.4591 -9.4171 -9.4144 -5.1835 -5.1828 -2.2450 -2.2427 -2.0194 -2.0105 -1.7218 -1.7180 -1.6746 -1.6697 0.4430 0.4556 0.6077 0.6169 0.7949 0.8142 1.2894 1.3077 1.3287 1.3527 1.7880 1.7925 2.6561 2.6589 5.6750 5.6810 6.7094 6.7187 6.8812 6.8884 7.4665 7.4695 k = 0.2706-0.3080 0.6380 ( 4330 PWs) bands (ev): -12.6323 -12.6322 -9.9752 -9.9748 -9.4625 -9.4599 -9.4205 -9.4179 -5.2126 -5.2120 -2.2255 -2.2233 -2.0072 -1.9980 -1.7177 -1.7134 -1.6715 -1.6680 0.4335 0.4452 0.6319 0.6455 0.7948 0.8124 1.2417 1.2596 1.3116 1.3337 1.7771 1.7819 2.6734 2.6763 5.6756 5.6816 6.7219 6.7291 6.9253 6.9299 7.4982 7.5008 k = 0.2792-0.3178 0.6247 ( 4326 PWs) bands (ev): -12.6376 -12.6376 -9.9566 -9.9560 -9.4630 -9.4605 -9.4236 -9.4211 -5.2400 -5.2394 -2.2072 -2.2051 -1.9957 -1.9864 -1.7147 -1.7097 -1.6672 -1.6647 0.4250 0.4357 0.6505 0.6698 0.7963 0.8144 1.1958 1.2135 1.2970 1.3171 1.7665 1.7714 2.6894 2.6924 5.6761 5.6821 6.7212 6.7264 6.9815 6.9839 7.5273 7.5296 k = 0.2879-0.3276 0.6114 ( 4322 PWs) bands (ev): -12.6425 -12.6425 -9.9395 -9.9389 -9.4634 -9.4610 -9.4264 -9.4241 -5.2653 -5.2646 -2.1905 -2.1884 -1.9852 -1.9756 -1.7127 -1.7069 -1.6620 -1.6603 0.4175 0.4272 0.6634 0.6888 0.8002 0.8213 1.1522 1.1698 1.2849 1.3032 1.7562 1.7614 2.7040 2.7071 5.6766 5.6825 6.7148 6.7186 7.0396 7.0410 7.5536 7.5559 k = 0.2965-0.3374 0.5982 ( 4322 PWs) bands (ev): -12.6469 -12.6469 -9.9242 -9.9236 -9.4635 -9.4613 -9.4290 -9.4269 -5.2879 -5.2872 -2.1754 -2.1733 -1.9757 -1.9660 -1.7112 -1.7048 -1.6566 -1.6552 0.4112 0.4197 0.6709 0.7017 0.8075 0.8328 1.1114 1.1289 1.2753 1.2917 1.7466 1.7518 2.7170 2.7201 5.6770 5.6828 6.7065 6.7095 7.0937 7.0950 7.5775 7.5800 k = 0.3051-0.3472 0.5849 ( 4316 PWs) bands (ev): -12.6506 -12.6506 -9.9110 -9.9103 -9.4635 -9.4614 -9.4312 -9.4293 -5.3077 -5.3070 -2.1622 -2.1602 -1.9674 -1.9576 -1.7100 -1.7033 -1.6513 -1.6500 0.4058 0.4132 0.6744 0.7088 0.8186 0.8475 1.0736 1.0909 1.2681 1.2826 1.7378 1.7431 2.7282 2.7314 5.6773 5.6832 6.6982 6.7005 7.1405 7.1419 7.5991 7.6019 k = 0.3137-0.3570 0.5716 ( 4314 PWs) bands (ev): -12.6538 -12.6537 -9.8999 -9.8992 -9.4633 -9.4615 -9.4331 -9.4314 -5.3243 -5.3236 -2.1511 -2.1492 -1.9605 -1.9507 -1.7090 -1.7022 -1.6465 -1.6452 0.4016 0.4078 0.6754 0.7116 0.8328 0.8641 1.0391 1.0561 1.2630 1.2758 1.7301 1.7354 2.7376 2.7409 5.6777 5.6834 6.6907 6.6925 7.1782 7.1796 7.6181 7.6216 k = 0.3223-0.3668 0.5583 ( 4316 PWs) bands (ev): -12.6562 -12.6562 -9.8911 -9.8904 -9.4630 -9.4615 -9.4345 -9.4332 -5.3375 -5.3367 -2.1422 -2.1405 -1.9551 -1.9452 -1.7083 -1.7014 -1.6424 -1.6412 0.3984 0.4036 0.6750 0.7122 0.8486 0.8819 1.0084 1.0246 1.2595 1.2710 1.7238 1.7291 2.7450 2.7483 5.6779 5.6836 6.6846 6.6859 7.2062 7.2075 7.6342 7.6382 k = 0.3310-0.3766 0.5450 ( 4314 PWs) bands (ev): -12.6580 -12.6580 -9.8848 -9.8841 -9.4628 -9.4615 -9.4355 -9.4346 -5.3470 -5.3463 -2.1358 -2.1342 -1.9512 -1.9412 -1.7077 -1.7009 -1.6393 -1.6381 0.3962 0.4004 0.6743 0.7118 0.8646 0.9004 0.9819 0.9964 1.2573 1.2679 1.7190 1.7243 2.7503 2.7537 5.6781 5.6838 6.6802 6.6810 7.2251 7.2262 7.6464 7.6508 k = 0.3396-0.3864 0.5317 ( 4310 PWs) bands (ev): -12.6591 -12.6590 -9.8810 -9.8803 -9.4625 -9.4615 -9.4360 -9.4355 -5.3528 -5.3521 -2.1319 -2.1303 -1.9488 -1.9388 -1.7074 -1.7006 -1.6374 -1.6363 0.3949 0.3985 0.6736 0.7113 0.8785 0.9189 0.9619 0.9720 1.2562 1.2661 1.7161 1.7214 2.7536 2.7569 5.6782 5.6839 6.6775 6.6780 7.2358 7.2367 7.6541 7.6587 k = 0.3482-0.3962 0.5185 ( 4313 PWs) bands (ev): -12.6594 -12.6594 -9.8797 -9.8790 -9.4624 -9.4615 -9.4360 -9.4360 -5.3547 -5.3540 -2.1306 -2.1290 -1.9480 -1.9381 -1.7073 -1.7005 -1.6367 -1.6356 0.3945 0.3978 0.6733 0.7111 0.8849 0.9308 0.9536 0.9581 1.2558 1.2655 1.7151 1.7204 2.7546 2.7580 5.6782 5.6839 6.6766 6.6769 7.2393 7.2402 7.6567 7.6614 k = 0.6518 0.2667 0.2260 ( 4313 PWs) bands (ev): -12.6594 -12.6594 -9.8797 -9.8790 -9.4624 -9.4615 -9.4360 -9.4360 -5.3547 -5.3540 -2.1306 -2.1290 -1.9480 -1.9381 -1.7073 -1.7005 -1.6367 -1.6356 0.3945 0.3978 0.6733 0.7111 0.8849 0.9308 0.9536 0.9581 1.2558 1.2655 1.7151 1.7204 2.7546 2.7580 5.6782 5.6839 6.6766 6.6769 7.2393 7.2402 7.6567 7.6614 k = 0.6429 0.2768 0.2127 ( 4319 PWs) bands (ev): -12.6579 -12.6579 -9.8806 -9.8799 -9.4714 -9.4705 -9.4326 -9.4326 -5.3527 -5.3520 -2.1113 -2.1097 -1.9528 -1.9438 -1.6976 -1.6917 -1.6256 -1.6246 0.3950 0.3985 0.6649 0.7047 0.8595 0.9063 0.9770 0.9813 1.2696 1.2780 1.6904 1.6955 2.7461 2.7493 5.6382 5.6438 6.6712 6.6714 7.2023 7.2031 7.6760 7.6802 k = 0.6339 0.2870 0.1994 ( 4315 PWs) bands (ev): -12.6565 -12.6565 -9.8814 -9.8807 -9.4800 -9.4791 -9.4291 -9.4290 -5.3511 -5.3504 -2.0920 -2.0903 -1.9583 -1.9503 -1.6880 -1.6829 -1.6149 -1.6139 0.3994 0.4030 0.6546 0.6958 0.8363 0.8833 1.0001 1.0039 1.2844 1.2916 1.6628 1.6677 2.7368 2.7399 5.5999 5.6053 6.6675 6.6676 7.1651 7.1658 7.6927 7.6964 k = 0.6250 0.2971 0.1861 ( 4319 PWs) bands (ev): -12.6553 -12.6553 -9.8821 -9.8815 -9.4882 -9.4874 -9.4253 -9.4253 -5.3499 -5.3492 -2.0726 -2.0710 -1.9646 -1.9574 -1.6785 -1.6742 -1.6046 -1.6036 0.4075 0.4113 0.6427 0.6839 0.8161 0.8623 1.0225 1.0260 1.2997 1.3060 1.6327 1.6373 2.7271 2.7299 5.5633 5.5685 6.6652 6.6653 7.1280 7.1287 7.7070 7.7103 k = 0.6161 0.3073 0.1728 ( 4317 PWs) bands (ev): -12.6542 -12.6542 -9.8828 -9.8822 -9.4960 -9.4953 -9.4216 -9.4215 -5.3490 -5.3484 -2.0535 -2.0519 -1.9714 -1.9651 -1.6692 -1.6656 -1.5947 -1.5938 0.4191 0.4231 0.6292 0.6689 0.7996 0.8436 1.0441 1.0473 1.3153 1.3207 1.6002 1.6047 2.7169 2.7196 5.5287 5.5337 6.6643 6.6643 7.0915 7.0920 7.7192 7.7220 k = 0.6072 0.3175 0.1596 ( 4329 PWs) bands (ev): -12.6533 -12.6533 -9.8834 -9.8828 -9.5034 -9.5027 -9.4177 -9.4177 -5.3485 -5.3479 -2.0347 -2.0332 -1.9786 -1.9730 -1.6602 -1.6572 -1.5854 -1.5845 0.4339 0.4381 0.6144 0.6512 0.7868 0.8272 1.0648 1.0677 1.3308 1.3353 1.5658 1.5700 2.7067 2.7091 5.4961 5.5009 6.6645 6.6645 7.0559 7.0563 7.7295 7.7319 k = 0.5982 0.3276 0.1463 ( 4329 PWs) bands (ev): -12.6525 -12.6524 -9.8839 -9.8834 -9.5104 -9.5097 -9.4140 -9.4140 -5.3482 -5.3477 -2.0165 -2.0151 -1.9860 -1.9811 -1.6515 -1.6490 -1.5767 -1.5758 0.4515 0.4560 0.5988 0.6317 0.7770 0.8132 1.0845 1.0871 1.3458 1.3498 1.5298 1.5338 2.6964 2.6987 5.4657 5.4702 6.6657 6.6657 7.0215 7.0219 7.7382 7.7402 k = 0.5893 0.3378 0.1330 ( 4333 PWs) bands (ev): -12.6518 -12.6517 -9.8844 -9.8839 -9.5168 -9.5162 -9.4103 -9.4103 -5.3481 -5.3477 -1.9991 -1.9981 -1.9935 -1.9888 -1.6431 -1.6412 -1.5686 -1.5678 0.4716 0.4765 0.5829 0.6114 0.7696 0.8013 1.1030 1.1053 1.3603 1.3636 1.4926 1.4964 2.6864 2.6885 5.4376 5.4418 6.6677 6.6678 6.9888 6.9891 7.7454 7.7471 k = 0.5804 0.3479 0.1197 ( 4321 PWs) bands (ev): -12.6511 -12.6511 -9.8848 -9.8843 -9.5227 -9.5221 -9.4068 -9.4068 -5.3483 -5.3478 -2.0010 -1.9976 -1.9823 -1.9807 -1.6353 -1.6338 -1.5612 -1.5604 0.4933 0.4989 0.5677 0.5913 0.7640 0.7913 1.1202 1.1221 1.3738 1.3768 1.4548 1.4584 2.6768 2.6787 5.4119 5.4158 6.6704 6.6705 6.9581 6.9584 7.7513 7.7527 k = 0.5714 0.3581 0.1064 ( 4321 PWs) bands (ev): -12.6506 -12.6506 -9.8852 -9.8847 -9.5280 -9.5275 -9.4035 -9.4035 -5.3485 -5.3481 -2.0081 -2.0051 -1.9668 -1.9654 -1.6281 -1.6269 -1.5545 -1.5538 0.5141 0.5224 0.5554 0.5726 0.7597 0.7828 1.1360 1.1375 1.3860 1.3886 1.4171 1.4205 2.6678 2.6694 5.3887 5.3922 6.6735 6.6736 6.9297 6.9299 7.7562 7.7574 k = 0.5625 0.3683 0.0931 ( 4329 PWs) bands (ev): -12.6502 -12.6502 -9.8855 -9.8851 -9.5328 -9.5324 -9.4004 -9.4004 -5.3488 -5.3485 -2.0148 -2.0122 -1.9526 -1.9514 -1.6215 -1.6206 -1.5485 -1.5478 0.5230 0.5405 0.5573 0.5616 0.7564 0.7757 1.1502 1.1513 1.3779 1.3799 1.4002 1.4013 2.6594 2.6608 5.3680 5.3712 6.6769 6.6770 6.9039 6.9041 7.7602 7.7611 k = 0.5536 0.3784 0.0798 ( 4311 PWs) bands (ev): -12.6499 -12.6498 -9.8857 -9.8853 -9.5370 -9.5366 -9.3977 -9.3977 -5.3492 -5.3489 -2.0208 -2.0187 -1.9398 -1.9387 -1.6156 -1.6149 -1.5433 -1.5427 0.5154 0.5324 0.5775 0.5789 0.7539 0.7698 1.1627 1.1633 1.3421 1.3443 1.4094 1.4108 2.6519 2.6531 5.3500 5.3527 6.6803 6.6804 6.8811 6.8812 7.7633 7.7641 k = 0.5446 0.3886 0.0665 ( 4309 PWs) bands (ev): -12.6496 -12.6496 -9.8859 -9.8856 -9.5406 -9.5402 -9.3953 -9.3953 -5.3496 -5.3493 -2.0262 -2.0245 -1.9286 -1.9277 -1.6105 -1.6100 -1.5388 -1.5383 0.5051 0.5186 0.6017 0.6033 0.7521 0.7647 1.1733 1.1735 1.3080 1.3098 1.4182 1.4194 2.6453 2.6464 5.3347 5.3370 6.6837 6.6837 6.8613 6.8614 7.7658 7.7664 k = 0.5357 0.3987 0.0532 ( 4317 PWs) bands (ev): -12.6494 -12.6493 -9.8860 -9.8858 -9.5435 -9.5432 -9.3933 -9.3933 -5.3499 -5.3497 -2.0307 -2.0294 -1.9192 -1.9185 -1.6062 -1.6059 -1.5351 -1.5347 0.4958 0.5063 0.6254 0.6269 0.7508 0.7605 1.1817 1.1820 1.2773 1.2785 1.4257 1.4266 2.6399 2.6407 5.3221 5.3240 6.6867 6.6868 6.8449 6.8449 7.7678 7.7682 k = 0.5268 0.4089 0.0399 ( 4309 PWs) bands (ev): -12.6492 -12.6492 -9.8861 -9.8859 -9.5458 -9.5456 -9.3917 -9.3917 -5.3502 -5.3500 -2.0343 -2.0334 -1.9117 -1.9112 -1.6029 -1.6026 -1.5323 -1.5320 0.4885 0.4961 0.6466 0.6479 0.7500 0.7571 1.1875 1.1884 1.2516 1.2520 1.4316 1.4323 2.6355 2.6361 5.3123 5.3137 6.6893 6.6893 6.8319 6.8319 7.7692 7.7695 k = 0.5179 0.4191 0.0266 ( 4314 PWs) bands (ev): -12.6491 -12.6491 -9.8862 -9.8861 -9.5474 -9.5473 -9.3905 -9.3905 -5.3504 -5.3503 -2.0369 -2.0363 -1.9063 -1.9059 -1.6004 -1.6003 -1.5302 -1.5300 0.4834 0.4884 0.6636 0.6646 0.7497 0.7542 1.1907 1.1921 1.2323 1.2327 1.4359 1.4363 2.6324 2.6328 5.3054 5.3063 6.6912 6.6913 6.8225 6.8226 7.7702 7.7704 k = 0.5089 0.4292 0.0133 ( 4310 PWs) bands (ev): -12.6490 -12.6490 -9.8862 -9.8861 -9.5484 -9.5483 -9.3898 -9.3898 -5.3505 -5.3505 -2.0384 -2.0381 -1.9029 -1.9027 -1.5990 -1.5989 -1.5289 -1.5288 0.4807 0.4832 0.6748 0.6753 0.7498 0.7521 1.1914 1.1926 1.2212 1.2219 1.4385 1.4388 2.6305 2.6307 5.3013 5.3018 6.6925 6.6925 6.8169 6.8169 7.7707 7.7708 k = 0.5000 0.4394 0.0000 ( 4314 PWs) bands (ev): -12.6490 -12.6490 -9.8862 -9.8862 -9.5487 -9.5487 -9.3896 -9.3896 -5.3506 -5.3506 -2.0388 -2.0388 -1.9017 -1.9017 -1.5984 -1.5984 -1.5285 -1.5285 0.4806 0.4806 0.6789 0.6789 0.7506 0.7506 1.1916 1.1916 1.2184 1.2184 1.4395 1.4395 2.6300 2.6300 5.3001 5.3001 6.6929 6.6929 6.8150 6.8150 7.7710 7.7710 Writing output data file AlPS4.save init_run : 4.35s CPU 12.35s WALL ( 1 calls) electrons : 529.88s CPU 536.42s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.66s CPU 1.57s WALL ( 1 calls) Called by electrons: c_bands : 529.84s CPU 536.17s WALL ( 1 calls) v_of_rho : 0.36s CPU 0.97s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.35s CPU 0.63s WALL ( 1 calls) newd : 0.46s CPU 0.65s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.09s WALL ( 327 calls) cegterg : 468.26s CPU 471.33s WALL ( 721 calls) Called by sum_band: Called by *egterg: h_psi : 251.89s CPU 259.25s WALL ( 11904 calls) s_psi : 39.30s CPU 39.60s WALL ( 11904 calls) g_psi : 0.54s CPU 0.65s WALL ( 10856 calls) cdiaghg : 125.05s CPU 123.34s WALL ( 11183 calls) cegterg:over : 36.63s CPU 32.96s WALL ( 10856 calls) cegterg:upda : 6.06s CPU 9.31s WALL ( 10856 calls) cegterg:last : 5.75s CPU 6.55s WALL ( 2047 calls) Called by h_psi: h_psi:vloc : 180.15s CPU 185.77s WALL ( 11904 calls) h_psi:vnl : 71.54s CPU 72.89s WALL ( 11904 calls) add_vuspsi : 26.60s CPU 31.03s WALL ( 11904 calls) General routines calbec : 44.90s CPU 41.76s WALL ( 11904 calls) fft : 0.60s CPU 1.56s WALL ( 19 calls) ffts : 0.05s CPU 0.09s WALL ( 4 calls) fftw : 172.16s CPU 176.10s WALL ( 984344 calls) interpolate : 0.14s CPU 0.19s WALL ( 4 calls) davcio : 0.02s CPU 2.58s WALL ( 654 calls) Parallel routines fft_scatter : 120.47s CPU 121.77s WALL ( 984367 calls) PWSCF : 9m38.47s CPU 11m10.48s WALL This run was terminated on: 5:54: 8 18Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=