Program PWSCF v.5.1.1 starts on 9Oct2015 at 20: 7:43 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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: ./BaCO3.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 22 6 1158 498 78 Max 39 23 7 1161 513 81 Sum 1857 1059 311 55665 24179 3819 bravais-lattice index = 14 lattice parameter (alat) = 8.7216 a.u. unit-cell volume = 556.9433 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.721641 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.359831 celldm(5)= 0.359831 celldm(6)= 0.359831 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.359831 0.933018 0.000000 ) a(3) = ( 0.359831 0.246890 0.899760 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.385663 -0.294094 ) b(2) = ( 0.000000 1.071791 -0.294094 ) b(3) = ( 0.000000 0.000000 1.111408 ) PseudoPot. # 1 for Ba read from file: /home/autes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) C 4.00 12.01070 C( 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= 289 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 2) = ( 0.0131579 -0.0050745 -0.0038697), wk = 0.0034602 k( 3) = ( 0.0263158 -0.0101490 -0.0077393), wk = 0.0034602 k( 4) = ( 0.0394737 -0.0152235 -0.0116090), wk = 0.0034602 k( 5) = ( 0.0526316 -0.0202981 -0.0154787), wk = 0.0034602 k( 6) = ( 0.0657895 -0.0253726 -0.0193483), wk = 0.0034602 k( 7) = ( 0.0789474 -0.0304471 -0.0232180), wk = 0.0034602 k( 8) = ( 0.0921053 -0.0355216 -0.0270876), wk = 0.0034602 k( 9) = ( 0.1052632 -0.0405961 -0.0309573), wk = 0.0034602 k( 10) = ( 0.1184210 -0.0456706 -0.0348270), wk = 0.0034602 k( 11) = ( 0.1315790 -0.0507452 -0.0386966), wk = 0.0034602 k( 12) = ( 0.1447368 -0.0558197 -0.0425663), wk = 0.0034602 k( 13) = ( 0.1578947 -0.0608942 -0.0464360), wk = 0.0034602 k( 14) = ( 0.1710526 -0.0659687 -0.0503056), wk = 0.0034602 k( 15) = ( 0.1842105 -0.0710432 -0.0541753), wk = 0.0034602 k( 16) = ( 0.1973684 -0.0761177 -0.0580450), wk = 0.0034602 k( 17) = ( 0.2105263 -0.0811923 -0.0619146), wk = 0.0034602 k( 18) = ( 0.2236842 -0.0862668 -0.0657843), wk = 0.0034602 k( 19) = ( 0.2368421 -0.0913413 -0.0696539), wk = 0.0034602 k( 20) = ( 0.2500000 -0.0964158 -0.0735236), wk = 0.0034602 k( 21) = ( 0.2631579 -0.1014903 -0.0773933), wk = 0.0034602 k( 22) = ( 0.2763158 -0.1065648 -0.0812629), wk = 0.0034602 k( 23) = ( 0.2894737 -0.1116394 -0.0851326), wk = 0.0034602 k( 24) = ( 0.3026316 -0.1167139 -0.0890023), wk = 0.0034602 k( 25) = ( 0.3157895 -0.1217884 -0.0928719), wk = 0.0034602 k( 26) = ( 0.3289474 -0.1268629 -0.0967416), wk = 0.0034602 k( 27) = ( 0.3421053 -0.1319374 -0.1006113), wk = 0.0034602 k( 28) = ( 0.3552632 -0.1370119 -0.1044809), wk = 0.0034602 k( 29) = ( 0.3684211 -0.1420865 -0.1083506), wk = 0.0034602 k( 30) = ( 0.3815789 -0.1471610 -0.1122202), wk = 0.0034602 k( 31) = ( 0.3947368 -0.1522355 -0.1160899), wk = 0.0034602 k( 32) = ( 0.4078947 -0.1573100 -0.1199596), wk = 0.0034602 k( 33) = ( 0.4210526 -0.1623845 -0.1238292), wk = 0.0034602 k( 34) = ( 0.4342105 -0.1674590 -0.1276989), wk = 0.0034602 k( 35) = ( 0.4473684 -0.1725336 -0.1315686), wk = 0.0034602 k( 36) = ( 0.4605263 -0.1776081 -0.1354382), wk = 0.0034602 k( 37) = ( 0.4736842 -0.1826826 -0.1393079), wk = 0.0034602 k( 38) = ( 0.4868421 -0.1877571 -0.1431776), wk = 0.0034602 k( 39) = ( 0.5000000 -0.1928316 -0.1470472), wk = 0.0034602 k( 40) = ( 0.5000000 -0.1928316 -0.1470472), wk = 0.0034602 k( 41) = ( 0.5000000 -0.1839280 -0.1587231), wk = 0.0034602 k( 42) = ( 0.5000000 -0.1750243 -0.1703990), wk = 0.0034602 k( 43) = ( 0.5000000 -0.1661206 -0.1820749), wk = 0.0034602 k( 44) = ( 0.5000000 -0.1572169 -0.1937509), wk = 0.0034602 k( 45) = ( 0.5000000 -0.1483133 -0.2054268), wk = 0.0034602 k( 46) = ( 0.5000000 -0.1394096 -0.2171027), wk = 0.0034602 k( 47) = ( 0.5000000 -0.1305059 -0.2287786), wk = 0.0034602 k( 48) = ( 0.5000000 -0.1216022 -0.2404545), wk = 0.0034602 k( 49) = ( 0.5000000 -0.1126986 -0.2521304), wk = 0.0034602 k( 50) = ( 0.5000000 -0.1037949 -0.2638063), wk = 0.0034602 k( 51) = ( 0.5000000 -0.0948912 -0.2754822), wk = 0.0034602 k( 52) = ( 0.5000000 -0.0859875 -0.2871581), wk = 0.0034602 k( 53) = ( 0.5000000 -0.0770839 -0.2988340), wk = 0.0034602 k( 54) = ( 0.5000000 -0.0681802 -0.3105099), wk = 0.0034602 k( 55) = ( 0.5000000 -0.0592765 -0.3221858), wk = 0.0034602 k( 56) = ( 0.5000000 -0.0503728 -0.3338617), wk = 0.0034602 k( 57) = ( 0.5000000 -0.0414692 -0.3455376), wk = 0.0034602 k( 58) = ( 0.5000000 -0.0325655 -0.3572135), wk = 0.0034602 k( 59) = ( 0.5000000 -0.0236618 -0.3688895), wk = 0.0034602 k( 60) = ( 0.5000000 -0.0147582 -0.3805654), wk = 0.0034602 k( 61) = ( 0.5000000 -0.0058545 -0.3922413), wk = 0.0034602 k( 62) = ( 0.5000000 0.0030492 -0.4039172), wk = 0.0034602 k( 63) = ( 0.5000000 0.0119529 -0.4155931), wk = 0.0034602 k( 64) = ( 0.5000000 0.0208565 -0.4272690), wk = 0.0034602 k( 65) = ( 0.5000000 0.0297602 -0.4389449), wk = 0.0034602 k( 66) = ( 0.5000000 0.0386639 -0.4506208), wk = 0.0034602 k( 67) = ( 0.5000000 0.0475676 -0.4622967), wk = 0.0034602 k( 68) = ( 0.5000000 0.0564712 -0.4739726), wk = 0.0034602 k( 69) = ( 0.5000000 0.0653749 -0.4856485), wk = 0.0034602 k( 70) = ( 0.5000000 0.0742786 -0.4973244), wk = 0.0034602 k( 71) = ( 0.5000000 0.0831822 -0.5090004), wk = 0.0034602 k( 72) = ( 0.5000000 0.0920859 -0.5206763), wk = 0.0034602 k( 73) = ( 0.5000000 0.1009896 -0.5323522), wk = 0.0034602 k( 74) = ( 0.5000000 0.1098933 -0.5440281), wk = 0.0034602 k( 75) = ( 0.5000000 0.1187969 -0.5557040), wk = 0.0034602 k( 76) = ( 0.7092451 0.2623658 -0.0324849), wk = 0.0034602 k( 77) = ( 0.7011972 0.2654696 -0.0211736), wk = 0.0034602 k( 78) = ( 0.6931493 0.2685733 -0.0098622), wk = 0.0034602 k( 79) = ( 0.6851014 0.2716771 0.0014491), wk = 0.0034602 k( 80) = ( 0.6770535 0.2747809 0.0127604), wk = 0.0034602 k( 81) = ( 0.6690056 0.2778847 0.0240718), wk = 0.0034602 k( 82) = ( 0.6609577 0.2809884 0.0353831), wk = 0.0034602 k( 83) = ( 0.6529099 0.2840922 0.0466944), wk = 0.0034602 k( 84) = ( 0.6448620 0.2871960 0.0580057), wk = 0.0034602 k( 85) = ( 0.6368141 0.2902998 0.0693170), wk = 0.0034602 k( 86) = ( 0.6287662 0.2934035 0.0806284), wk = 0.0034602 k( 87) = ( 0.6207183 0.2965073 0.0919397), wk = 0.0034602 k( 88) = ( 0.6126704 0.2996111 0.1032510), wk = 0.0034602 k( 89) = ( 0.6046225 0.3027149 0.1145623), wk = 0.0034602 k( 90) = ( 0.5965746 0.3058186 0.1258737), wk = 0.0034602 k( 91) = ( 0.5885267 0.3089224 0.1371850), wk = 0.0034602 k( 92) = ( 0.5804789 0.3120262 0.1484963), wk = 0.0034602 k( 93) = ( 0.5724310 0.3151300 0.1598076), wk = 0.0034602 k( 94) = ( 0.5643831 0.3182337 0.1711190), wk = 0.0034602 k( 95) = ( 0.5563352 0.3213375 0.1824303), wk = 0.0034602 k( 96) = ( 0.5482873 0.3244413 0.1937416), wk = 0.0034602 k( 97) = ( 0.5402394 0.3275451 0.2050529), wk = 0.0034602 k( 98) = ( 0.5321915 0.3306488 0.2163643), wk = 0.0034602 k( 99) = ( 0.5241437 0.3337526 0.2276756), wk = 0.0034602 k( 100) = ( 0.5160958 0.3368564 0.2389869), wk = 0.0034602 k( 101) = ( 0.5080479 0.3399601 0.2502982), wk = 0.0034602 k( 102) = ( 0.5000000 0.3430639 0.2616096), wk = 0.0034602 k( 103) = ( 0.5000000 0.3430639 0.2616096), wk = 0.0034602 k( 104) = ( 0.4888889 0.3354403 0.2557960), wk = 0.0034602 k( 105) = ( 0.4777778 0.3278166 0.2499825), wk = 0.0034602 k( 106) = ( 0.4666667 0.3201930 0.2441689), wk = 0.0034602 k( 107) = ( 0.4555556 0.3125694 0.2383554), wk = 0.0034602 k( 108) = ( 0.4444444 0.3049457 0.2325418), wk = 0.0034602 k( 109) = ( 0.4333333 0.2973221 0.2267283), wk = 0.0034602 k( 110) = ( 0.4222222 0.2896984 0.2209147), wk = 0.0034602 k( 111) = ( 0.4111111 0.2820748 0.2151012), wk = 0.0034602 k( 112) = ( 0.4000000 0.2744511 0.2092876), wk = 0.0034602 k( 113) = ( 0.3888889 0.2668275 0.2034741), wk = 0.0034602 k( 114) = ( 0.3777778 0.2592039 0.1976606), wk = 0.0034602 k( 115) = ( 0.3666667 0.2515802 0.1918470), wk = 0.0034602 k( 116) = ( 0.3555556 0.2439566 0.1860335), wk = 0.0034602 k( 117) = ( 0.3444444 0.2363329 0.1802199), wk = 0.0034602 k( 118) = ( 0.3333333 0.2287093 0.1744064), wk = 0.0034602 k( 119) = ( 0.3222222 0.2210856 0.1685928), wk = 0.0034602 k( 120) = ( 0.3111111 0.2134620 0.1627793), wk = 0.0034602 k( 121) = ( 0.3000000 0.2058384 0.1569657), wk = 0.0034602 k( 122) = ( 0.2888889 0.1982147 0.1511522), wk = 0.0034602 k( 123) = ( 0.2777778 0.1905911 0.1453386), wk = 0.0034602 k( 124) = ( 0.2666667 0.1829674 0.1395251), wk = 0.0034602 k( 125) = ( 0.2555556 0.1753438 0.1337116), wk = 0.0034602 k( 126) = ( 0.2444444 0.1677201 0.1278980), wk = 0.0034602 k( 127) = ( 0.2333333 0.1600965 0.1220845), wk = 0.0034602 k( 128) = ( 0.2222222 0.1524729 0.1162709), wk = 0.0034602 k( 129) = ( 0.2111111 0.1448492 0.1104574), wk = 0.0034602 k( 130) = ( 0.2000000 0.1372256 0.1046438), wk = 0.0034602 k( 131) = ( 0.1888889 0.1296019 0.0988303), wk = 0.0034602 k( 132) = ( 0.1777778 0.1219783 0.0930167), wk = 0.0034602 k( 133) = ( 0.1666667 0.1143546 0.0872032), wk = 0.0034602 k( 134) = ( 0.1555556 0.1067310 0.0813896), wk = 0.0034602 k( 135) = ( 0.1444444 0.0991074 0.0755761), wk = 0.0034602 k( 136) = ( 0.1333333 0.0914837 0.0697625), wk = 0.0034602 k( 137) = ( 0.1222222 0.0838601 0.0639490), wk = 0.0034602 k( 138) = ( 0.1111111 0.0762364 0.0581355), wk = 0.0034602 k( 139) = ( 0.1000000 0.0686128 0.0523219), wk = 0.0034602 k( 140) = ( 0.0888889 0.0609891 0.0465084), wk = 0.0034602 k( 141) = ( 0.0777778 0.0533655 0.0406948), wk = 0.0034602 k( 142) = ( 0.0666667 0.0457419 0.0348813), wk = 0.0034602 k( 143) = ( 0.0555556 0.0381182 0.0290677), wk = 0.0034602 k( 144) = ( 0.0444444 0.0304946 0.0232542), wk = 0.0034602 k( 145) = ( 0.0333333 0.0228709 0.0174406), wk = 0.0034602 k( 146) = ( 0.0222222 0.0152473 0.0116271), wk = 0.0034602 k( 147) = ( 0.0111111 0.0076236 0.0058135), wk = 0.0034602 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 150) = ( 0.0082370 -0.0031767 -0.0115772), wk = 0.0034602 k( 151) = ( 0.0164741 -0.0063534 -0.0231543), wk = 0.0034602 k( 152) = ( 0.0247111 -0.0095302 -0.0347315), wk = 0.0034602 k( 153) = ( 0.0329481 -0.0127069 -0.0463087), wk = 0.0034602 k( 154) = ( 0.0411851 -0.0158836 -0.0578858), wk = 0.0034602 k( 155) = ( 0.0494222 -0.0190603 -0.0694630), wk = 0.0034602 k( 156) = ( 0.0576592 -0.0222370 -0.0810402), wk = 0.0034602 k( 157) = ( 0.0658963 -0.0254138 -0.0926173), wk = 0.0034602 k( 158) = ( 0.0741333 -0.0285905 -0.1041945), wk = 0.0034602 k( 159) = ( 0.0823703 -0.0317672 -0.1157717), wk = 0.0034602 k( 160) = ( 0.0906073 -0.0349439 -0.1273488), wk = 0.0034602 k( 161) = ( 0.0988444 -0.0381206 -0.1389260), wk = 0.0034602 k( 162) = ( 0.1070814 -0.0412974 -0.1505032), wk = 0.0034602 k( 163) = ( 0.1153184 -0.0444741 -0.1620803), wk = 0.0034602 k( 164) = ( 0.1235555 -0.0476508 -0.1736575), wk = 0.0034602 k( 165) = ( 0.1317925 -0.0508275 -0.1852347), wk = 0.0034602 k( 166) = ( 0.1400295 -0.0540042 -0.1968118), wk = 0.0034602 k( 167) = ( 0.1482665 -0.0571810 -0.2083890), wk = 0.0034602 k( 168) = ( 0.1565036 -0.0603577 -0.2199662), wk = 0.0034602 k( 169) = ( 0.1647406 -0.0635344 -0.2315433), wk = 0.0034602 k( 170) = ( 0.1729776 -0.0667111 -0.2431205), wk = 0.0034602 k( 171) = ( 0.1812147 -0.0698878 -0.2546977), wk = 0.0034602 k( 172) = ( 0.1894517 -0.0730646 -0.2662748), wk = 0.0034602 k( 173) = ( 0.1976887 -0.0762413 -0.2778520), wk = 0.0034602 k( 174) = ( 0.2059258 -0.0794180 -0.2894292), wk = 0.0034602 k( 175) = ( 0.2141628 -0.0825947 -0.3010063), wk = 0.0034602 k( 176) = ( 0.2223998 -0.0857714 -0.3125835), wk = 0.0034602 k( 177) = ( 0.2306369 -0.0889482 -0.3241607), wk = 0.0034602 k( 178) = ( 0.2388739 -0.0921249 -0.3357378), wk = 0.0034602 k( 179) = ( 0.2471109 -0.0953016 -0.3473150), wk = 0.0034602 k( 180) = ( 0.2553479 -0.0984783 -0.3588922), wk = 0.0034602 k( 181) = ( 0.2635850 -0.1016550 -0.3704693), wk = 0.0034602 k( 182) = ( 0.2718220 -0.1048318 -0.3820465), wk = 0.0034602 k( 183) = ( 0.2800590 -0.1080085 -0.3936237), wk = 0.0034602 k( 184) = ( 0.2882961 -0.1111852 -0.4052008), wk = 0.0034602 k( 185) = ( 0.2965331 -0.1143619 -0.4167780), wk = 0.0034602 k( 186) = ( 0.3047701 -0.1175386 -0.4283551), wk = 0.0034602 k( 187) = ( 0.3130072 -0.1207154 -0.4399323), wk = 0.0034602 k( 188) = ( 0.3212442 -0.1238921 -0.4515095), wk = 0.0034602 k( 189) = ( 0.3294812 -0.1270688 -0.4630867), wk = 0.0034602 k( 190) = ( 0.3377183 -0.1302455 -0.4746638), wk = 0.0034602 k( 191) = ( 0.3459553 -0.1334222 -0.4862410), wk = 0.0034602 k( 192) = ( 0.3541923 -0.1365990 -0.4978182), wk = 0.0034602 k( 193) = ( 0.3624293 -0.1397757 -0.5093953), wk = 0.0034602 k( 194) = ( 0.3706664 -0.1429524 -0.5209725), wk = 0.0034602 k( 195) = ( 0.3789034 -0.1461291 -0.5325497), wk = 0.0034602 k( 196) = ( 0.3871404 -0.1493058 -0.5441268), wk = 0.0034602 k( 197) = ( 0.3953775 -0.1524826 -0.5557040), wk = 0.0034602 k( 198) = ( 0.6046225 0.1905814 -0.2940944), wk = 0.0034602 k( 199) = ( 0.5965746 0.2023108 -0.2940944), wk = 0.0034602 k( 200) = ( 0.5885267 0.2140402 -0.2940944), wk = 0.0034602 k( 201) = ( 0.5804789 0.2257696 -0.2940944), wk = 0.0034602 k( 202) = ( 0.5724310 0.2374991 -0.2940944), wk = 0.0034602 k( 203) = ( 0.5643831 0.2492285 -0.2940944), wk = 0.0034602 k( 204) = ( 0.5563352 0.2609579 -0.2940944), wk = 0.0034602 k( 205) = ( 0.5482873 0.2726874 -0.2940944), wk = 0.0034602 k( 206) = ( 0.5402394 0.2844168 -0.2940944), wk = 0.0034602 k( 207) = ( 0.5321915 0.2961462 -0.2940944), wk = 0.0034602 k( 208) = ( 0.5241437 0.3078756 -0.2940944), wk = 0.0034602 k( 209) = ( 0.5160958 0.3196051 -0.2940944), wk = 0.0034602 k( 210) = ( 0.5080479 0.3313345 -0.2940944), wk = 0.0034602 k( 211) = ( 0.5000000 0.3430639 -0.2940944), wk = 0.0034602 k( 212) = ( 0.5000000 0.3430639 -0.2940944), wk = 0.0034602 k( 213) = ( 0.5052311 0.3466531 -0.2810140), wk = 0.0034602 k( 214) = ( 0.5104623 0.3502424 -0.2679335), wk = 0.0034602 k( 215) = ( 0.5156934 0.3538316 -0.2548530), wk = 0.0034602 k( 216) = ( 0.5209245 0.3574208 -0.2417725), wk = 0.0034602 k( 217) = ( 0.5261556 0.3610100 -0.2286920), wk = 0.0034602 k( 218) = ( 0.5313868 0.3645993 -0.2156116), wk = 0.0034602 k( 219) = ( 0.5366179 0.3681885 -0.2025311), wk = 0.0034602 k( 220) = ( 0.5418490 0.3717777 -0.1894506), wk = 0.0034602 k( 221) = ( 0.5470801 0.3753669 -0.1763701), wk = 0.0034602 k( 222) = ( 0.5523113 0.3789561 -0.1632897), wk = 0.0034602 k( 223) = ( 0.5575424 0.3825454 -0.1502092), wk = 0.0034602 k( 224) = ( 0.5627735 0.3861346 -0.1371287), wk = 0.0034602 k( 225) = ( 0.5680046 0.3897238 -0.1240482), wk = 0.0034602 k( 226) = ( 0.5732358 0.3933130 -0.1109677), wk = 0.0034602 k( 227) = ( 0.5784669 0.3969022 -0.0978873), wk = 0.0034602 k( 228) = ( 0.5836980 0.4004915 -0.0848068), wk = 0.0034602 k( 229) = ( 0.5889292 0.4040807 -0.0717263), wk = 0.0034602 k( 230) = ( 0.5941603 0.4076699 -0.0586458), wk = 0.0034602 k( 231) = ( 0.5993914 0.4112591 -0.0455653), wk = 0.0034602 k( 232) = ( 0.6046225 0.4148484 -0.0324849), wk = 0.0034602 k( 233) = ( 0.6046225 0.4148484 -0.0324849), wk = 0.0034602 k( 234) = ( 0.5998670 0.4115854 -0.0191169), wk = 0.0034602 k( 235) = ( 0.5951114 0.4083225 -0.0057490), wk = 0.0034602 k( 236) = ( 0.5903558 0.4050596 0.0076189), wk = 0.0034602 k( 237) = ( 0.5856003 0.4017966 0.0209868), wk = 0.0034602 k( 238) = ( 0.5808447 0.3985337 0.0343548), wk = 0.0034602 k( 239) = ( 0.5760891 0.3952708 0.0477227), wk = 0.0034602 k( 240) = ( 0.5713335 0.3920079 0.0610906), wk = 0.0034602 k( 241) = ( 0.5665780 0.3887449 0.0744586), wk = 0.0034602 k( 242) = ( 0.5618224 0.3854820 0.0878265), wk = 0.0034602 k( 243) = ( 0.5570668 0.3822191 0.1011944), wk = 0.0034602 k( 244) = ( 0.5523113 0.3789561 0.1145623), wk = 0.0034602 k( 245) = ( 0.5475557 0.3756932 0.1279303), wk = 0.0034602 k( 246) = ( 0.5428001 0.3724303 0.1412982), wk = 0.0034602 k( 247) = ( 0.5380446 0.3691674 0.1546661), wk = 0.0034602 k( 248) = ( 0.5332890 0.3659044 0.1680341), wk = 0.0034602 k( 249) = ( 0.5285334 0.3626415 0.1814020), wk = 0.0034602 k( 250) = ( 0.5237778 0.3593786 0.1947699), wk = 0.0034602 k( 251) = ( 0.5190223 0.3561156 0.2081378), wk = 0.0034602 k( 252) = ( 0.5142667 0.3528527 0.2215058), wk = 0.0034602 k( 253) = ( 0.5095111 0.3495898 0.2348737), wk = 0.0034602 k( 254) = ( 0.5047556 0.3463269 0.2482416), wk = 0.0034602 k( 255) = ( 0.5000000 0.3430639 0.2616096), wk = 0.0034602 k( 256) = ( 0.5000000 -0.1928316 -0.1470472), wk = 0.0034602 k( 257) = ( 0.5063408 -0.1824357 -0.1391196), wk = 0.0034602 k( 258) = ( 0.5126815 -0.1720399 -0.1311921), wk = 0.0034602 k( 259) = ( 0.5190223 -0.1616440 -0.1232645), wk = 0.0034602 k( 260) = ( 0.5253630 -0.1512481 -0.1153370), wk = 0.0034602 k( 261) = ( 0.5317038 -0.1408522 -0.1074094), wk = 0.0034602 k( 262) = ( 0.5380446 -0.1304564 -0.0994818), wk = 0.0034602 k( 263) = ( 0.5443853 -0.1200605 -0.0915543), wk = 0.0034602 k( 264) = ( 0.5507261 -0.1096646 -0.0836267), wk = 0.0034602 k( 265) = ( 0.5570668 -0.0992687 -0.0756992), wk = 0.0034602 k( 266) = ( 0.5634076 -0.0888729 -0.0677716), wk = 0.0034602 k( 267) = ( 0.5697484 -0.0784770 -0.0598440), wk = 0.0034602 k( 268) = ( 0.5760891 -0.0680811 -0.0519165), wk = 0.0034602 k( 269) = ( 0.5824299 -0.0576852 -0.0439889), wk = 0.0034602 k( 270) = ( 0.5887706 -0.0472893 -0.0360613), wk = 0.0034602 k( 271) = ( 0.5951114 -0.0368935 -0.0281338), wk = 0.0034602 k( 272) = ( 0.6014521 -0.0264976 -0.0202062), wk = 0.0034602 k( 273) = ( 0.6077929 -0.0161017 -0.0122787), wk = 0.0034602 k( 274) = ( 0.6141337 -0.0057058 -0.0043511), wk = 0.0034602 k( 275) = ( 0.6204744 0.0046900 0.0035765), wk = 0.0034602 k( 276) = ( 0.6268152 0.0150859 0.0115040), wk = 0.0034602 k( 277) = ( 0.6331560 0.0254818 0.0194316), wk = 0.0034602 k( 278) = ( 0.6394967 0.0358777 0.0273592), wk = 0.0034602 k( 279) = ( 0.6458375 0.0462735 0.0352867), wk = 0.0034602 k( 280) = ( 0.6521782 0.0566694 0.0432143), wk = 0.0034602 k( 281) = ( 0.6585190 0.0670653 0.0511418), wk = 0.0034602 k( 282) = ( 0.6648597 0.0774612 0.0590694), wk = 0.0034602 k( 283) = ( 0.6712005 0.0878570 0.0669970), wk = 0.0034602 k( 284) = ( 0.6775413 0.0982529 0.0749245), wk = 0.0034602 k( 285) = ( 0.6838820 0.1086488 0.0828521), wk = 0.0034602 k( 286) = ( 0.6902228 0.1190447 0.0907796), wk = 0.0034602 k( 287) = ( 0.6965635 0.1294405 0.0987072), wk = 0.0034602 k( 288) = ( 0.7029043 0.1398364 0.1066348), wk = 0.0034602 k( 289) = ( 0.7092451 0.1502323 0.1145623), wk = 0.0034602 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 2) = ( 0.0131579 0.0000000 -0.0000000), wk = 0.0034602 k( 3) = ( 0.0263158 0.0000000 0.0000000), wk = 0.0034602 k( 4) = ( 0.0394737 0.0000000 -0.0000000), wk = 0.0034602 k( 5) = ( 0.0526316 0.0000000 0.0000000), wk = 0.0034602 k( 6) = ( 0.0657895 0.0000000 0.0000000), wk = 0.0034602 k( 7) = ( 0.0789474 0.0000000 -0.0000000), wk = 0.0034602 k( 8) = ( 0.0921053 0.0000000 -0.0000000), wk = 0.0034602 k( 9) = ( 0.1052632 0.0000000 0.0000000), wk = 0.0034602 k( 10) = ( 0.1184210 0.0000000 -0.0000000), wk = 0.0034602 k( 11) = ( 0.1315790 0.0000000 0.0000000), wk = 0.0034602 k( 12) = ( 0.1447368 0.0000000 -0.0000000), wk = 0.0034602 k( 13) = ( 0.1578947 0.0000000 -0.0000000), wk = 0.0034602 k( 14) = ( 0.1710526 0.0000000 -0.0000000), wk = 0.0034602 k( 15) = ( 0.1842105 0.0000000 -0.0000000), wk = 0.0034602 k( 16) = ( 0.1973684 0.0000000 0.0000000), wk = 0.0034602 k( 17) = ( 0.2105263 0.0000000 0.0000000), wk = 0.0034602 k( 18) = ( 0.2236842 0.0000000 -0.0000000), wk = 0.0034602 k( 19) = ( 0.2368421 0.0000000 -0.0000000), wk = 0.0034602 k( 20) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0034602 k( 21) = ( 0.2631579 0.0000000 0.0000000), wk = 0.0034602 k( 22) = ( 0.2763158 0.0000000 0.0000000), wk = 0.0034602 k( 23) = ( 0.2894737 0.0000000 -0.0000000), wk = 0.0034602 k( 24) = ( 0.3026316 0.0000000 0.0000000), wk = 0.0034602 k( 25) = ( 0.3157895 0.0000000 -0.0000000), wk = 0.0034602 k( 26) = ( 0.3289474 0.0000000 0.0000000), wk = 0.0034602 k( 27) = ( 0.3421053 0.0000000 -0.0000000), wk = 0.0034602 k( 28) = ( 0.3552632 0.0000000 -0.0000000), wk = 0.0034602 k( 29) = ( 0.3684211 0.0000000 0.0000000), wk = 0.0034602 k( 30) = ( 0.3815789 0.0000000 -0.0000000), wk = 0.0034602 k( 31) = ( 0.3947368 0.0000000 0.0000000), wk = 0.0034602 k( 32) = ( 0.4078947 0.0000000 -0.0000000), wk = 0.0034602 k( 33) = ( 0.4210526 0.0000000 -0.0000000), wk = 0.0034602 k( 34) = ( 0.4342105 0.0000000 -0.0000000), wk = 0.0034602 k( 35) = ( 0.4473684 0.0000000 -0.0000000), wk = 0.0034602 k( 36) = ( 0.4605263 0.0000000 -0.0000000), wk = 0.0034602 k( 37) = ( 0.4736842 0.0000000 0.0000000), wk = 0.0034602 k( 38) = ( 0.4868421 0.0000000 0.0000000), wk = 0.0034602 k( 39) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034602 k( 40) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034602 k( 41) = ( 0.5000000 0.0083073 -0.0083073), wk = 0.0034602 k( 42) = ( 0.5000000 0.0166146 -0.0166146), wk = 0.0034602 k( 43) = ( 0.5000000 0.0249218 -0.0249218), wk = 0.0034602 k( 44) = ( 0.5000000 0.0332291 -0.0332291), wk = 0.0034602 k( 45) = ( 0.5000000 0.0415364 -0.0415364), wk = 0.0034602 k( 46) = ( 0.5000000 0.0498437 -0.0498437), wk = 0.0034602 k( 47) = ( 0.5000000 0.0581510 -0.0581510), wk = 0.0034602 k( 48) = ( 0.5000000 0.0664583 -0.0664583), wk = 0.0034602 k( 49) = ( 0.5000000 0.0747656 -0.0747656), wk = 0.0034602 k( 50) = ( 0.5000000 0.0830728 -0.0830728), wk = 0.0034602 k( 51) = ( 0.5000000 0.0913801 -0.0913801), wk = 0.0034602 k( 52) = ( 0.5000000 0.0996874 -0.0996874), wk = 0.0034602 k( 53) = ( 0.5000000 0.1079947 -0.1079947), wk = 0.0034602 k( 54) = ( 0.5000000 0.1163020 -0.1163020), wk = 0.0034602 k( 55) = ( 0.5000000 0.1246093 -0.1246093), wk = 0.0034602 k( 56) = ( 0.5000000 0.1329165 -0.1329166), wk = 0.0034602 k( 57) = ( 0.5000000 0.1412238 -0.1412238), wk = 0.0034602 k( 58) = ( 0.5000000 0.1495311 -0.1495311), wk = 0.0034602 k( 59) = ( 0.5000000 0.1578384 -0.1578384), wk = 0.0034602 k( 60) = ( 0.5000000 0.1661457 -0.1661457), wk = 0.0034602 k( 61) = ( 0.5000000 0.1744530 -0.1744530), wk = 0.0034602 k( 62) = ( 0.5000000 0.1827603 -0.1827603), wk = 0.0034602 k( 63) = ( 0.5000000 0.1910675 -0.1910675), wk = 0.0034602 k( 64) = ( 0.5000000 0.1993748 -0.1993748), wk = 0.0034602 k( 65) = ( 0.5000000 0.2076821 -0.2076821), wk = 0.0034602 k( 66) = ( 0.5000000 0.2159894 -0.2159894), wk = 0.0034602 k( 67) = ( 0.5000000 0.2242967 -0.2242967), wk = 0.0034602 k( 68) = ( 0.5000000 0.2326039 -0.2326040), wk = 0.0034602 k( 69) = ( 0.5000000 0.2409112 -0.2409112), wk = 0.0034602 k( 70) = ( 0.5000000 0.2492185 -0.2492185), wk = 0.0034602 k( 71) = ( 0.5000000 0.2575258 -0.2575258), wk = 0.0034602 k( 72) = ( 0.5000000 0.2658331 -0.2658331), wk = 0.0034602 k( 73) = ( 0.5000000 0.2741404 -0.2741404), wk = 0.0034602 k( 74) = ( 0.5000000 0.2824477 -0.2824477), wk = 0.0034602 k( 75) = ( 0.5000000 0.2907549 -0.2907549), wk = 0.0034602 k( 76) = ( 0.7092451 0.5000000 0.2907549), wk = 0.0034602 k( 77) = ( 0.7011972 0.5000000 0.2988028), wk = 0.0034602 k( 78) = ( 0.6931493 0.5000000 0.3068507), wk = 0.0034602 k( 79) = ( 0.6851014 0.5000000 0.3148986), wk = 0.0034602 k( 80) = ( 0.6770535 0.5000000 0.3229465), wk = 0.0034602 k( 81) = ( 0.6690056 0.5000000 0.3309944), wk = 0.0034602 k( 82) = ( 0.6609577 0.5000000 0.3390423), wk = 0.0034602 k( 83) = ( 0.6529099 0.5000000 0.3470901), wk = 0.0034602 k( 84) = ( 0.6448620 0.5000000 0.3551380), wk = 0.0034602 k( 85) = ( 0.6368141 0.5000000 0.3631859), wk = 0.0034602 k( 86) = ( 0.6287662 0.5000000 0.3712338), wk = 0.0034602 k( 87) = ( 0.6207183 0.5000000 0.3792817), wk = 0.0034602 k( 88) = ( 0.6126704 0.5000000 0.3873296), wk = 0.0034602 k( 89) = ( 0.6046225 0.5000000 0.3953775), wk = 0.0034602 k( 90) = ( 0.5965746 0.5000000 0.4034254), wk = 0.0034602 k( 91) = ( 0.5885267 0.5000000 0.4114733), wk = 0.0034602 k( 92) = ( 0.5804789 0.5000000 0.4195211), wk = 0.0034602 k( 93) = ( 0.5724310 0.5000000 0.4275690), wk = 0.0034602 k( 94) = ( 0.5643831 0.5000000 0.4356169), wk = 0.0034602 k( 95) = ( 0.5563352 0.5000000 0.4436648), wk = 0.0034602 k( 96) = ( 0.5482873 0.5000000 0.4517127), wk = 0.0034602 k( 97) = ( 0.5402394 0.5000000 0.4597606), wk = 0.0034602 k( 98) = ( 0.5321915 0.5000000 0.4678084), wk = 0.0034602 k( 99) = ( 0.5241437 0.5000000 0.4758563), wk = 0.0034602 k( 100) = ( 0.5160958 0.5000000 0.4839042), wk = 0.0034602 k( 101) = ( 0.5080479 0.5000000 0.4919521), wk = 0.0034602 k( 102) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034602 k( 103) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034602 k( 104) = ( 0.4888889 0.4888889 0.4888889), wk = 0.0034602 k( 105) = ( 0.4777778 0.4777778 0.4777778), wk = 0.0034602 k( 106) = ( 0.4666667 0.4666667 0.4666667), wk = 0.0034602 k( 107) = ( 0.4555556 0.4555556 0.4555556), wk = 0.0034602 k( 108) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0034602 k( 109) = ( 0.4333333 0.4333333 0.4333333), wk = 0.0034602 k( 110) = ( 0.4222222 0.4222222 0.4222222), wk = 0.0034602 k( 111) = ( 0.4111111 0.4111111 0.4111111), wk = 0.0034602 k( 112) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0034602 k( 113) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0034602 k( 114) = ( 0.3777778 0.3777778 0.3777778), wk = 0.0034602 k( 115) = ( 0.3666667 0.3666667 0.3666667), wk = 0.0034602 k( 116) = ( 0.3555556 0.3555556 0.3555556), wk = 0.0034602 k( 117) = ( 0.3444444 0.3444444 0.3444444), wk = 0.0034602 k( 118) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0034602 k( 119) = ( 0.3222222 0.3222222 0.3222222), wk = 0.0034602 k( 120) = ( 0.3111111 0.3111111 0.3111111), wk = 0.0034602 k( 121) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0034602 k( 122) = ( 0.2888889 0.2888889 0.2888889), wk = 0.0034602 k( 123) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0034602 k( 124) = ( 0.2666667 0.2666667 0.2666667), wk = 0.0034602 k( 125) = ( 0.2555556 0.2555556 0.2555556), wk = 0.0034602 k( 126) = ( 0.2444444 0.2444444 0.2444444), wk = 0.0034602 k( 127) = ( 0.2333333 0.2333333 0.2333333), wk = 0.0034602 k( 128) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0034602 k( 129) = ( 0.2111111 0.2111111 0.2111111), wk = 0.0034602 k( 130) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0034602 k( 131) = ( 0.1888889 0.1888889 0.1888889), wk = 0.0034602 k( 132) = ( 0.1777778 0.1777778 0.1777778), wk = 0.0034602 k( 133) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0034602 k( 134) = ( 0.1555556 0.1555556 0.1555556), wk = 0.0034602 k( 135) = ( 0.1444444 0.1444444 0.1444444), wk = 0.0034602 k( 136) = ( 0.1333333 0.1333333 0.1333333), wk = 0.0034602 k( 137) = ( 0.1222222 0.1222222 0.1222222), wk = 0.0034602 k( 138) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0034602 k( 139) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0034602 k( 140) = ( 0.0888889 0.0888889 0.0888889), wk = 0.0034602 k( 141) = ( 0.0777778 0.0777778 0.0777778), wk = 0.0034602 k( 142) = ( 0.0666667 0.0666667 0.0666667), wk = 0.0034602 k( 143) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0034602 k( 144) = ( 0.0444444 0.0444444 0.0444444), wk = 0.0034602 k( 145) = ( 0.0333333 0.0333333 0.0333333), wk = 0.0034602 k( 146) = ( 0.0222222 0.0222222 0.0222222), wk = 0.0034602 k( 147) = ( 0.0111111 0.0111111 0.0111111), wk = 0.0034602 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 150) = ( 0.0082370 0.0000000 -0.0082370), wk = 0.0034602 k( 151) = ( 0.0164741 0.0000000 -0.0164741), wk = 0.0034602 k( 152) = ( 0.0247111 0.0000000 -0.0247111), wk = 0.0034602 k( 153) = ( 0.0329481 0.0000000 -0.0329481), wk = 0.0034602 k( 154) = ( 0.0411851 -0.0000000 -0.0411851), wk = 0.0034602 k( 155) = ( 0.0494222 0.0000000 -0.0494222), wk = 0.0034602 k( 156) = ( 0.0576592 0.0000000 -0.0576592), wk = 0.0034602 k( 157) = ( 0.0658963 0.0000000 -0.0658963), wk = 0.0034602 k( 158) = ( 0.0741333 -0.0000000 -0.0741333), wk = 0.0034602 k( 159) = ( 0.0823703 -0.0000000 -0.0823703), wk = 0.0034602 k( 160) = ( 0.0906073 -0.0000000 -0.0906073), wk = 0.0034602 k( 161) = ( 0.0988444 0.0000000 -0.0988444), wk = 0.0034602 k( 162) = ( 0.1070814 0.0000000 -0.1070814), wk = 0.0034602 k( 163) = ( 0.1153184 0.0000000 -0.1153184), wk = 0.0034602 k( 164) = ( 0.1235555 0.0000000 -0.1235555), wk = 0.0034602 k( 165) = ( 0.1317925 -0.0000000 -0.1317925), wk = 0.0034602 k( 166) = ( 0.1400295 -0.0000000 -0.1400295), wk = 0.0034602 k( 167) = ( 0.1482665 0.0000000 -0.1482665), wk = 0.0034602 k( 168) = ( 0.1565036 0.0000000 -0.1565036), wk = 0.0034602 k( 169) = ( 0.1647406 0.0000000 -0.1647406), wk = 0.0034602 k( 170) = ( 0.1729776 0.0000000 -0.1729776), wk = 0.0034602 k( 171) = ( 0.1812147 0.0000000 -0.1812147), wk = 0.0034602 k( 172) = ( 0.1894517 0.0000000 -0.1894517), wk = 0.0034602 k( 173) = ( 0.1976887 0.0000000 -0.1976887), wk = 0.0034602 k( 174) = ( 0.2059258 0.0000000 -0.2059258), wk = 0.0034602 k( 175) = ( 0.2141628 0.0000000 -0.2141628), wk = 0.0034602 k( 176) = ( 0.2223998 0.0000000 -0.2223998), wk = 0.0034602 k( 177) = ( 0.2306369 0.0000000 -0.2306369), wk = 0.0034602 k( 178) = ( 0.2388739 0.0000000 -0.2388739), wk = 0.0034602 k( 179) = ( 0.2471109 0.0000000 -0.2471109), wk = 0.0034602 k( 180) = ( 0.2553479 0.0000000 -0.2553479), wk = 0.0034602 k( 181) = ( 0.2635850 -0.0000000 -0.2635850), wk = 0.0034602 k( 182) = ( 0.2718220 -0.0000000 -0.2718220), wk = 0.0034602 k( 183) = ( 0.2800590 -0.0000000 -0.2800590), wk = 0.0034602 k( 184) = ( 0.2882961 -0.0000000 -0.2882961), wk = 0.0034602 k( 185) = ( 0.2965331 0.0000000 -0.2965331), wk = 0.0034602 k( 186) = ( 0.3047701 0.0000000 -0.3047701), wk = 0.0034602 k( 187) = ( 0.3130072 0.0000000 -0.3130072), wk = 0.0034602 k( 188) = ( 0.3212442 0.0000000 -0.3212442), wk = 0.0034602 k( 189) = ( 0.3294812 0.0000000 -0.3294812), wk = 0.0034602 k( 190) = ( 0.3377183 0.0000000 -0.3377183), wk = 0.0034602 k( 191) = ( 0.3459553 0.0000000 -0.3459553), wk = 0.0034602 k( 192) = ( 0.3541923 0.0000000 -0.3541923), wk = 0.0034602 k( 193) = ( 0.3624293 0.0000000 -0.3624294), wk = 0.0034602 k( 194) = ( 0.3706664 0.0000000 -0.3706664), wk = 0.0034602 k( 195) = ( 0.3789034 0.0000000 -0.3789034), wk = 0.0034602 k( 196) = ( 0.3871404 0.0000000 -0.3871404), wk = 0.0034602 k( 197) = ( 0.3953775 0.0000000 -0.3953775), wk = 0.0034602 k( 198) = ( 0.6046225 0.3953775 0.0000000), wk = 0.0034602 k( 199) = ( 0.5965746 0.4034254 0.0000000), wk = 0.0034602 k( 200) = ( 0.5885267 0.4114733 0.0000000), wk = 0.0034602 k( 201) = ( 0.5804789 0.4195211 0.0000000), wk = 0.0034602 k( 202) = ( 0.5724310 0.4275690 0.0000000), wk = 0.0034602 k( 203) = ( 0.5643831 0.4356169 0.0000000), wk = 0.0034602 k( 204) = ( 0.5563352 0.4436648 0.0000000), wk = 0.0034602 k( 205) = ( 0.5482873 0.4517127 0.0000000), wk = 0.0034602 k( 206) = ( 0.5402394 0.4597606 0.0000000), wk = 0.0034602 k( 207) = ( 0.5321915 0.4678084 0.0000000), wk = 0.0034602 k( 208) = ( 0.5241437 0.4758563 0.0000000), wk = 0.0034602 k( 209) = ( 0.5160958 0.4839042 0.0000000), wk = 0.0034602 k( 210) = ( 0.5080479 0.4919521 0.0000000), wk = 0.0034602 k( 211) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034602 k( 212) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034602 k( 213) = ( 0.5052311 0.5052311 0.0145378), wk = 0.0034602 k( 214) = ( 0.5104623 0.5104623 0.0290755), wk = 0.0034602 k( 215) = ( 0.5156934 0.5156934 0.0436132), wk = 0.0034602 k( 216) = ( 0.5209245 0.5209245 0.0581510), wk = 0.0034602 k( 217) = ( 0.5261556 0.5261556 0.0726887), wk = 0.0034602 k( 218) = ( 0.5313868 0.5313868 0.0872265), wk = 0.0034602 k( 219) = ( 0.5366179 0.5366179 0.1017642), wk = 0.0034602 k( 220) = ( 0.5418490 0.5418490 0.1163020), wk = 0.0034602 k( 221) = ( 0.5470801 0.5470801 0.1308397), wk = 0.0034602 k( 222) = ( 0.5523113 0.5523113 0.1453775), wk = 0.0034602 k( 223) = ( 0.5575424 0.5575424 0.1599152), wk = 0.0034602 k( 224) = ( 0.5627735 0.5627735 0.1744530), wk = 0.0034602 k( 225) = ( 0.5680046 0.5680046 0.1889907), wk = 0.0034602 k( 226) = ( 0.5732358 0.5732358 0.2035285), wk = 0.0034602 k( 227) = ( 0.5784669 0.5784669 0.2180662), wk = 0.0034602 k( 228) = ( 0.5836980 0.5836980 0.2326040), wk = 0.0034602 k( 229) = ( 0.5889292 0.5889292 0.2471417), wk = 0.0034602 k( 230) = ( 0.5941603 0.5941603 0.2616794), wk = 0.0034602 k( 231) = ( 0.5993914 0.5993914 0.2762172), wk = 0.0034602 k( 232) = ( 0.6046225 0.6046225 0.2907549), wk = 0.0034602 k( 233) = ( 0.6046225 0.6046225 0.2907549), wk = 0.0034602 k( 234) = ( 0.5998670 0.5998670 0.3002661), wk = 0.0034602 k( 235) = ( 0.5951114 0.5951114 0.3097772), wk = 0.0034602 k( 236) = ( 0.5903558 0.5903558 0.3192884), wk = 0.0034602 k( 237) = ( 0.5856003 0.5856003 0.3287995), wk = 0.0034602 k( 238) = ( 0.5808447 0.5808447 0.3383106), wk = 0.0034602 k( 239) = ( 0.5760891 0.5760891 0.3478218), wk = 0.0034602 k( 240) = ( 0.5713335 0.5713335 0.3573329), wk = 0.0034602 k( 241) = ( 0.5665780 0.5665780 0.3668440), wk = 0.0034602 k( 242) = ( 0.5618224 0.5618224 0.3763552), wk = 0.0034602 k( 243) = ( 0.5570668 0.5570668 0.3858663), wk = 0.0034602 k( 244) = ( 0.5523113 0.5523113 0.3953775), wk = 0.0034602 k( 245) = ( 0.5475557 0.5475557 0.4048886), wk = 0.0034602 k( 246) = ( 0.5428001 0.5428001 0.4143997), wk = 0.0034602 k( 247) = ( 0.5380446 0.5380446 0.4239109), wk = 0.0034602 k( 248) = ( 0.5332890 0.5332890 0.4334220), wk = 0.0034602 k( 249) = ( 0.5285334 0.5285334 0.4429332), wk = 0.0034602 k( 250) = ( 0.5237778 0.5237778 0.4524443), wk = 0.0034602 k( 251) = ( 0.5190223 0.5190223 0.4619554), wk = 0.0034602 k( 252) = ( 0.5142667 0.5142667 0.4714666), wk = 0.0034602 k( 253) = ( 0.5095111 0.5095111 0.4809777), wk = 0.0034602 k( 254) = ( 0.5047556 0.5047556 0.4904889), wk = 0.0034602 k( 255) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034602 k( 256) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034602 k( 257) = ( 0.5063408 0.0119811 0.0119811), wk = 0.0034602 k( 258) = ( 0.5126815 0.0239623 0.0239623), wk = 0.0034602 k( 259) = ( 0.5190223 0.0359434 0.0359434), wk = 0.0034602 k( 260) = ( 0.5253630 0.0479245 0.0479245), wk = 0.0034602 k( 261) = ( 0.5317038 0.0599057 0.0599057), wk = 0.0034602 k( 262) = ( 0.5380446 0.0718868 0.0718868), wk = 0.0034602 k( 263) = ( 0.5443853 0.0838679 0.0838679), wk = 0.0034602 k( 264) = ( 0.5507261 0.0958491 0.0958491), wk = 0.0034602 k( 265) = ( 0.5570668 0.1078302 0.1078302), wk = 0.0034602 k( 266) = ( 0.5634076 0.1198113 0.1198113), wk = 0.0034602 k( 267) = ( 0.5697484 0.1317925 0.1317925), wk = 0.0034602 k( 268) = ( 0.5760891 0.1437736 0.1437736), wk = 0.0034602 k( 269) = ( 0.5824299 0.1557548 0.1557548), wk = 0.0034602 k( 270) = ( 0.5887706 0.1677359 0.1677359), wk = 0.0034602 k( 271) = ( 0.5951114 0.1797170 0.1797170), wk = 0.0034602 k( 272) = ( 0.6014521 0.1916982 0.1916982), wk = 0.0034602 k( 273) = ( 0.6077929 0.2036793 0.2036793), wk = 0.0034602 k( 274) = ( 0.6141337 0.2156604 0.2156604), wk = 0.0034602 k( 275) = ( 0.6204744 0.2276416 0.2276416), wk = 0.0034602 k( 276) = ( 0.6268152 0.2396227 0.2396227), wk = 0.0034602 k( 277) = ( 0.6331560 0.2516038 0.2516038), wk = 0.0034602 k( 278) = ( 0.6394967 0.2635850 0.2635850), wk = 0.0034602 k( 279) = ( 0.6458375 0.2755661 0.2755661), wk = 0.0034602 k( 280) = ( 0.6521782 0.2875472 0.2875472), wk = 0.0034602 k( 281) = ( 0.6585190 0.2995284 0.2995284), wk = 0.0034602 k( 282) = ( 0.6648597 0.3115095 0.3115095), wk = 0.0034602 k( 283) = ( 0.6712005 0.3234907 0.3234907), wk = 0.0034602 k( 284) = ( 0.6775413 0.3354718 0.3354718), wk = 0.0034602 k( 285) = ( 0.6838820 0.3474529 0.3474529), wk = 0.0034602 k( 286) = ( 0.6902228 0.3594341 0.3594341), wk = 0.0034602 k( 287) = ( 0.6965635 0.3714152 0.3714152), wk = 0.0034602 k( 288) = ( 0.7029043 0.3833963 0.3833963), wk = 0.0034602 k( 289) = ( 0.7092451 0.3953775 0.3953775), wk = 0.0034602 Dense grid: 55665 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 24179 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 142, 40) NL pseudopotentials 0.10 Mb ( 71, 91) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1160) G-vector shells 0.01 Mb ( 970) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.35 Mb ( 142, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.11 Mb ( 91, 2, 40) Check: negative/imaginary core charge= -0.000005 0.000000 The potential is recalculated from file : ./BaCO3.save/charge-density.dat Starting wfc are 42 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 42.1 secs Computing kpt #: 2 total cpu time spent up to now is 43.4 secs Computing kpt #: 3 total cpu time spent up to now is 44.5 secs Computing kpt #: 4 total cpu time spent up to now is 45.6 secs Computing kpt #: 5 total cpu time spent up to now is 46.8 secs Computing kpt #: 6 total cpu time spent up to now is 48.0 secs Computing kpt #: 7 total cpu time spent up to now is 49.0 secs Computing kpt #: 8 total cpu time spent up to now is 50.2 secs Computing kpt #: 9 total cpu time spent up to now is 51.3 secs Computing kpt #: 10 total cpu time spent up to now is 52.6 secs Computing kpt #: 11 total cpu time spent up to now is 53.8 secs Computing kpt #: 12 total cpu time spent up to now is 54.9 secs Computing kpt #: 13 total cpu time spent up to now is 56.0 secs Computing kpt #: 14 total cpu time spent up to now is 57.2 secs Computing kpt #: 15 total cpu time spent up to now is 58.4 secs Computing kpt #: 16 total cpu time spent up to now is 59.5 secs Computing kpt #: 17 total cpu time spent up to now is 60.6 secs Computing kpt #: 18 total cpu time spent up to now is 61.7 secs Computing kpt #: 19 total cpu time spent up to now is 62.9 secs Computing kpt #: 20 total cpu time spent up to now is 64.1 secs Computing kpt #: 21 total cpu time spent up to now is 65.2 secs Computing kpt #: 22 total cpu time spent up to now is 66.3 secs Computing kpt #: 23 total cpu time spent up to now is 67.5 secs Computing kpt #: 24 total cpu time spent up to now is 68.7 secs Computing kpt #: 25 total cpu time spent up to now is 70.0 secs Computing kpt #: 26 total cpu time spent up to now is 71.2 secs Computing kpt #: 27 total cpu time spent up to now is 72.5 secs Computing kpt #: 28 total cpu time spent up to now is 73.7 secs Computing kpt #: 29 total cpu time spent up to now is 75.0 secs Computing kpt #: 30 total cpu time spent up to now is 76.3 secs Computing kpt #: 31 total cpu time spent up to now is 77.8 secs Computing kpt #: 32 total cpu time spent up to now is 79.0 secs Computing kpt #: 33 total cpu time spent up to now is 80.2 secs Computing kpt #: 34 total cpu time spent up to now is 81.6 secs Computing kpt #: 35 total cpu time spent up to now is 82.8 secs Computing kpt #: 36 total cpu time spent up to now is 84.1 secs Computing kpt #: 37 total cpu time spent up to now is 85.7 secs Computing kpt #: 38 total cpu time spent up to now is 87.5 secs Computing kpt #: 39 total cpu time spent up to now is 88.8 secs Computing kpt #: 40 total cpu time spent up to now is 90.6 secs Computing kpt #: 41 total cpu time spent up to now is 91.9 secs Computing kpt #: 42 total cpu time spent up to now is 93.5 secs Computing kpt #: 43 total cpu time spent up to now is 94.8 secs Computing kpt #: 44 total cpu time spent up to now is 96.4 secs Computing kpt #: 45 total cpu time spent up to now is 97.9 secs Computing kpt #: 46 total cpu time spent up to now is 99.3 secs Computing kpt #: 47 total cpu time spent up to now is 100.7 secs Computing kpt #: 48 total cpu time spent up to now is 101.9 secs Computing kpt #: 49 total cpu time spent up to now is 103.2 secs Computing kpt #: 50 total cpu time spent up to now is 104.6 secs Computing kpt #: 51 total cpu time spent up to now is 106.0 secs Computing kpt #: 52 total cpu time spent up to now is 107.7 secs Computing kpt #: 53 total cpu time spent up to now is 108.9 secs Computing kpt #: 54 total cpu time spent up to now is 110.2 secs Computing kpt #: 55 total cpu time spent up to now is 111.6 secs Computing kpt #: 56 total cpu time spent up to now is 113.2 secs Computing kpt #: 57 total cpu time spent up to now is 114.5 secs Computing kpt #: 58 total cpu time spent up to now is 115.9 secs Computing kpt #: 59 total cpu time spent up to now is 117.5 secs Computing kpt #: 60 total cpu time spent up to now is 119.2 secs Computing kpt #: 61 total cpu time spent up to now is 120.6 secs Computing kpt #: 62 total cpu time spent up to now is 121.9 secs Computing kpt #: 63 total cpu time spent up to now is 123.4 secs Computing kpt #: 64 total cpu time spent up to now is 124.7 secs Computing kpt #: 65 total cpu time spent up to now is 126.1 secs Computing kpt #: 66 total cpu time spent up to now is 127.3 secs Computing kpt #: 67 total cpu time spent up to now is 128.7 secs Computing kpt #: 68 total cpu time spent up to now is 130.0 secs Computing kpt #: 69 total cpu time spent up to now is 131.6 secs Computing kpt #: 70 total cpu time spent up to now is 132.9 secs Computing kpt #: 71 total cpu time spent up to now is 134.2 secs Computing kpt #: 72 total cpu time spent up to now is 135.5 secs Computing kpt #: 73 total cpu time spent up to now is 136.7 secs Computing kpt #: 74 total cpu time spent up to now is 137.9 secs Computing kpt #: 75 total cpu time spent up to now is 139.1 secs Computing kpt #: 76 total cpu time spent up to now is 140.3 secs Computing kpt #: 77 total cpu time spent up to now is 141.5 secs Computing kpt #: 78 total cpu time spent up to now is 142.7 secs Computing kpt #: 79 total cpu time spent up to now is 143.9 secs Computing kpt #: 80 total cpu time spent up to now is 145.1 secs Computing kpt #: 81 total cpu time spent up to now is 146.2 secs Computing kpt #: 82 total cpu time spent up to now is 147.4 secs Computing kpt #: 83 total cpu time spent up to now is 148.6 secs Computing kpt #: 84 total cpu time spent up to now is 149.8 secs Computing kpt #: 85 total cpu time spent up to now is 150.9 secs Computing kpt #: 86 total cpu time spent up to now is 152.1 secs Computing kpt #: 87 total cpu time spent up to now is 153.1 secs Computing kpt #: 88 total cpu time spent up to now is 154.4 secs Computing kpt #: 89 total cpu time spent up to now is 155.5 secs Computing kpt #: 90 total cpu time spent up to now is 156.6 secs Computing kpt #: 91 total cpu time spent up to now is 157.8 secs Computing kpt #: 92 total cpu time spent up to now is 158.9 secs Computing kpt #: 93 total cpu time spent up to now is 160.0 secs Computing kpt #: 94 total cpu time spent up to now is 161.1 secs Computing kpt #: 95 total cpu time spent up to now is 162.3 secs Computing kpt #: 96 total cpu time spent up to now is 163.4 secs Computing kpt #: 97 total cpu time spent up to now is 164.5 secs Computing kpt #: 98 total cpu time spent up to now is 166.0 secs Computing kpt #: 99 total cpu time spent up to now is 167.1 secs Computing kpt #: 100 total cpu time spent up to now is 168.5 secs Computing kpt #: 101 total cpu time spent up to now is 169.7 secs Computing kpt #: 102 total cpu time spent up to now is 170.8 secs Computing kpt #: 103 total cpu time spent up to now is 172.0 secs Computing kpt #: 104 total cpu time spent up to now is 173.4 secs Computing kpt #: 105 total cpu time spent up to now is 174.8 secs Computing kpt #: 106 total cpu time spent up to now is 176.0 secs Computing kpt #: 107 total cpu time spent up to now is 177.5 secs Computing kpt #: 108 total cpu time spent up to now is 179.0 secs Computing kpt #: 109 total cpu time spent up to now is 181.1 secs Computing kpt #: 110 total cpu time spent up to now is 183.4 secs Computing kpt #: 111 total cpu time spent up to now is 184.4 secs Computing kpt #: 112 total cpu time spent up to now is 185.5 secs Computing kpt #: 113 total cpu time spent up to now is 186.6 secs Computing kpt #: 114 total cpu time spent up to now is 187.7 secs Computing kpt #: 115 total cpu time spent up to now is 188.8 secs Computing kpt #: 116 total cpu time spent up to now is 189.9 secs Computing kpt #: 117 total cpu time spent up to now is 191.1 secs Computing kpt #: 118 total cpu time spent up to now is 192.2 secs Computing kpt #: 119 total cpu time spent up to now is 193.3 secs Computing kpt #: 120 total cpu time spent up to now is 194.5 secs Computing kpt #: 121 total cpu time spent up to now is 195.6 secs Computing kpt #: 122 total cpu time spent up to now is 196.8 secs Computing kpt #: 123 total cpu time spent up to now is 198.5 secs Computing kpt #: 124 total cpu time spent up to now is 201.2 secs Computing kpt #: 125 total cpu time spent up to now is 202.4 secs Computing kpt #: 126 total cpu time spent up to now is 203.6 secs Computing kpt #: 127 total cpu time spent up to now is 204.9 secs Computing kpt #: 128 total cpu time spent up to now is 206.0 secs Computing kpt #: 129 total cpu time spent up to now is 207.5 secs Computing kpt #: 130 total cpu time spent up to now is 208.8 secs Computing kpt #: 131 total cpu time spent up to now is 210.0 secs Computing kpt #: 132 total cpu time spent up to now is 211.1 secs Computing kpt #: 133 total cpu time spent up to now is 212.3 secs Computing kpt #: 134 total cpu time spent up to now is 213.5 secs Computing kpt #: 135 total cpu time spent up to now is 214.9 secs Computing kpt #: 136 total cpu time spent up to now is 217.7 secs Computing kpt #: 137 total cpu time spent up to now is 219.5 secs Computing kpt #: 138 total cpu time spent up to now is 220.6 secs Computing kpt #: 139 total cpu time 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261.5 secs Computing kpt #: 170 total cpu time spent up to now is 262.8 secs Computing kpt #: 171 total cpu time spent up to now is 263.9 secs Computing kpt #: 172 total cpu time spent up to now is 265.1 secs Computing kpt #: 173 total cpu time spent up to now is 266.2 secs Computing kpt #: 174 total cpu time spent up to now is 267.4 secs Computing kpt #: 175 total cpu time spent up to now is 268.6 secs Computing kpt #: 176 total cpu time spent up to now is 269.7 secs Computing kpt #: 177 total cpu time spent up to now is 270.9 secs Computing kpt #: 178 total cpu time spent up to now is 272.0 secs Computing kpt #: 179 total cpu time spent up to now is 273.3 secs Computing kpt #: 180 total cpu time spent up to now is 274.7 secs Computing kpt #: 181 total cpu time spent up to now is 277.9 secs Computing kpt #: 182 total cpu time spent up to now is 280.1 secs Computing kpt #: 183 total cpu time spent up to now is 281.6 secs Computing kpt #: 184 total cpu time spent up to now is 282.8 secs Computing kpt #: 185 total cpu time spent up to now is 284.0 secs Computing kpt #: 186 total cpu time spent up to now is 285.4 secs Computing kpt #: 187 total cpu time spent up to now is 286.8 secs Computing kpt #: 188 total cpu time spent up to now is 288.2 secs Computing kpt #: 189 total cpu time spent up to now is 289.9 secs Computing kpt #: 190 total cpu time spent up to now is 291.3 secs Computing kpt #: 191 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 293.7 secs Computing kpt #: 192 total cpu time spent up to now is 296.9 secs Computing kpt #: 193 total cpu time spent up to now is 299.5 secs Computing kpt #: 194 total cpu time spent up to now is 300.8 secs Computing kpt #: 195 total cpu time spent up to now is 302.0 secs Computing kpt #: 196 total cpu time spent up to now is 303.4 secs Computing kpt #: 197 total cpu time spent up to now is 304.7 secs Computing kpt #: 198 total cpu time spent up to now is 306.3 secs Computing kpt #: 199 total cpu time spent up to now is 307.6 secs Computing kpt #: 200 total cpu time spent up to now is 308.9 secs Computing kpt #: 201 total cpu time spent up to now is 310.3 secs Computing kpt #: 202 total cpu time spent up to now is 312.0 secs Computing kpt #: 203 total cpu time spent up to now is 313.3 secs Computing kpt #: 204 total cpu time spent up to now is 314.5 secs Computing kpt #: 205 total cpu time spent up to now is 315.9 secs Computing kpt #: 206 total cpu time spent up to now is 317.2 secs Computing kpt #: 207 total cpu time spent up to now is 320.7 secs Computing kpt #: 208 total cpu time spent up to now is 323.1 secs Computing kpt #: 209 total cpu time spent up to now is 324.5 secs Computing kpt #: 210 total cpu time spent up to now is 325.9 secs Computing kpt #: 211 total cpu time spent up to now is 327.3 secs Computing kpt #: 212 total cpu time spent up to now is 328.7 secs Computing kpt #: 213 total cpu time spent up to now is 330.1 secs Computing kpt #: 214 total cpu time spent up to now is 331.8 secs Computing kpt #: 215 total cpu time spent up to now is 333.2 secs Computing kpt #: 216 total cpu time spent up to now is 334.6 secs Computing kpt #: 217 total cpu time spent up to now is 336.0 secs Computing kpt #: 218 total cpu time spent up to now is 337.6 secs Computing kpt #: 219 total cpu time spent up to now is 341.0 secs Computing kpt #: 220 total cpu time spent up to now is 343.5 secs Computing kpt #: 221 total cpu time spent up to now is 344.9 secs Computing kpt #: 222 total cpu time spent up to now is 346.3 secs Computing kpt #: 223 total cpu time spent up to now is 347.6 secs Computing kpt #: 224 total cpu time spent up to now is 349.0 secs Computing kpt #: 225 total cpu time spent up to now is 350.3 secs Computing kpt #: 226 total cpu time spent up to now is 351.6 secs Computing kpt #: 227 total cpu time spent up to now is 353.0 secs Computing kpt #: 228 total cpu time spent up to now is 354.3 secs Computing kpt #: 229 total cpu time spent up to now is 355.5 secs Computing kpt #: 230 total cpu time spent up to now is 356.8 secs Computing kpt #: 231 total cpu time spent up to now is 358.1 secs Computing kpt #: 232 total cpu time spent up to now is 359.4 secs Computing kpt #: 233 total cpu time spent up to now is 361.8 secs Computing kpt #: 234 total cpu time spent up to now is 364.9 secs Computing kpt #: 235 total cpu time spent up to now is 366.2 secs Computing kpt #: 236 total cpu time spent up to now is 367.4 secs Computing kpt #: 237 total cpu time spent up to now is 368.5 secs Computing kpt #: 238 total cpu time spent up to now is 369.7 secs Computing kpt #: 239 total cpu time spent up to now is 370.9 secs Computing kpt #: 240 total cpu time spent up to now is 372.0 secs Computing kpt #: 241 total cpu time spent up to now is 373.3 secs Computing kpt #: 242 total cpu time spent up to now is 374.4 secs Computing kpt #: 243 total cpu time spent up to now is 375.5 secs Computing kpt #: 244 total cpu time spent up to now is 376.6 secs Computing kpt #: 245 total cpu time spent up to now is 378.0 secs Computing kpt #: 246 total cpu time spent up to now is 379.1 secs Computing kpt #: 247 total cpu time spent up to now is 381.3 secs Computing kpt #: 248 total cpu time spent up to now is 384.1 secs Computing kpt #: 249 total cpu time spent up to now is 386.0 secs Computing kpt #: 250 total cpu time spent up to now is 387.2 secs Computing kpt #: 251 total cpu time spent up to now is 388.2 secs Computing kpt #: 252 total cpu time spent up to now is 389.2 secs Computing kpt #: 253 total cpu time spent up to now is 390.4 secs Computing kpt #: 254 total cpu time spent up to now is 391.5 secs Computing kpt #: 255 total cpu time spent up to now is 392.5 secs Computing kpt #: 256 total cpu time spent up to now is 394.2 secs Computing kpt #: 257 total cpu time spent up to now is 395.8 secs Computing kpt #: 258 total cpu time spent up to now is 397.1 secs Computing kpt #: 259 total cpu time spent up to now is 398.5 secs Computing kpt #: 260 total cpu time spent up to now is 400.1 secs Computing kpt #: 261 total cpu time spent up to now is 401.4 secs Computing kpt #: 262 total cpu time spent up to now is 403.0 secs Computing kpt #: 263 total cpu time spent up to now is 404.4 secs Computing kpt #: 264 total cpu time spent up to now is 405.8 secs Computing kpt #: 265 total cpu time spent up to now is 408.8 secs Computing kpt #: 266 total cpu time spent up to now is 411.3 secs Computing kpt #: 267 total cpu time spent up to now is 412.6 secs Computing kpt #: 268 total cpu time spent up to now is 413.8 secs Computing kpt #: 269 total cpu time spent up to now is 415.0 secs Computing kpt #: 270 total cpu time spent up to now is 416.2 secs Computing kpt #: 271 total cpu time spent up to now is 417.4 secs Computing kpt #: 272 total cpu time spent up to now is 418.7 secs Computing kpt #: 273 total cpu time spent up to now is 419.8 secs Computing kpt #: 274 total cpu time spent up to now is 421.0 secs Computing kpt #: 275 total cpu time spent up to now is 422.2 secs Computing kpt #: 276 total cpu time spent up to now is 423.5 secs Computing kpt #: 277 total cpu time spent up to now is 424.8 secs Computing kpt #: 278 total cpu time spent up to now is 426.9 secs Computing kpt #: 279 total cpu time spent up to now is 430.1 secs Computing kpt #: 280 total cpu time spent up to now is 431.4 secs Computing kpt #: 281 total cpu time spent up to now is 432.7 secs Computing kpt #: 282 total cpu time spent up to now is 433.9 secs Computing kpt #: 283 total cpu time spent up to now is 435.2 secs Computing kpt #: 284 total cpu time spent up to now is 436.6 secs Computing kpt #: 285 total cpu time spent up to now is 438.1 secs Computing kpt #: 286 total cpu time spent up to now is 439.4 secs Computing kpt #: 287 total cpu time spent up to now is 440.6 secs Computing kpt #: 288 total cpu time spent up to now is 441.9 secs Computing kpt #: 289 total cpu time spent up to now is 443.1 secs ethr = 3.13E-11, avg # of iterations = 39.0 total cpu time spent up to now is 443.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3045 PWs) bands (ev): -20.7370 -20.7370 -17.5969 -17.5969 -14.0195 -14.0195 -14.0166 -14.0166 -7.2544 -7.2544 -5.2900 -5.2900 -5.2164 -5.2164 -2.3913 -2.3913 -1.0373 -1.0373 -1.0359 -1.0359 -1.0270 -1.0270 3.0173 3.0173 3.0250 3.0250 3.3315 3.3315 3.3840 3.3840 5.3166 5.3166 9.1028 9.1028 10.4585 10.4585 11.1160 11.1160 11.1663 11.1663 k = 0.0132-0.0051-0.0039 ( 3045 PWs) bands (ev): -20.7369 -20.7369 -17.5970 -17.5970 -14.0196 -14.0195 -14.0167 -14.0167 -7.2567 -7.2525 -5.2950 -5.2859 -5.2165 -5.2165 -2.3934 -2.3872 -1.0445 -1.0434 -1.0334 -1.0322 -1.0243 -1.0218 3.0168 3.0183 3.0253 3.0253 3.3304 3.3316 3.3834 3.3835 5.3155 5.3156 9.1045 9.1056 10.4569 10.4610 11.1169 11.1176 11.1655 11.1697 k = 0.0263-0.0101-0.0077 ( 3046 PWs) bands (ev): -20.7367 -20.7367 -17.5974 -17.5973 -14.0197 -14.0195 -14.0167 -14.0167 -7.2593 -7.2508 -5.3007 -5.2828 -5.2169 -5.2168 -2.3934 -2.3810 -1.0532 -1.0518 -1.0310 -1.0302 -1.0167 -1.0140 3.0167 3.0191 3.0262 3.0269 3.3280 3.3305 3.3819 3.3820 5.3123 5.3125 9.1108 9.1130 10.4563 10.4646 11.1202 11.1217 11.1674 11.1756 k = 0.0395-0.0152-0.0116 ( 3049 PWs) bands (ev): -20.7363 -20.7363 -17.5979 -17.5979 -14.0198 -14.0195 -14.0168 -14.0168 -7.2621 -7.2495 -5.3073 -5.2808 -5.2176 -5.2173 -2.3912 -2.3728 -1.0623 -1.0608 -1.0280 -1.0274 -1.0085 -1.0057 3.0166 3.0190 3.0281 3.0303 3.3241 3.3279 3.3800 3.3800 5.3069 5.3073 9.1217 9.1250 10.4566 10.4689 11.1260 11.1282 11.1719 11.1842 k = 0.0526-0.0203-0.0155 ( 3052 PWs) bands (ev): -20.7357 -20.7357 -17.5987 -17.5986 -14.0200 -14.0196 -14.0169 -14.0168 -7.2653 -7.2486 -5.3144 -5.2798 -5.2185 -5.2179 -2.3870 -2.3626 -1.0716 -1.0700 -1.0240 -1.0235 -1.0004 -0.9973 3.0162 3.0181 3.0314 3.0355 3.3179 3.3233 3.3781 3.3783 5.2996 5.3000 9.1371 9.1414 10.4579 10.4741 11.1344 11.1371 11.1790 11.1952 k = 0.0658-0.0254-0.0193 ( 3054 PWs) bands (ev): -20.7350 -20.7350 -17.5997 -17.5996 -14.0203 -14.0197 -14.0170 -14.0169 -7.2686 -7.2480 -5.3222 -5.2798 -5.2198 -5.2186 -2.3807 -2.3505 -1.0811 -1.0795 -1.0189 -1.0186 -0.9923 -0.9889 3.0151 3.0167 3.0363 3.0423 3.3090 3.3159 3.3770 3.3774 5.2903 5.2908 9.1569 9.1623 10.4601 10.4799 11.1452 11.1485 11.1889 11.2089 k = 0.0789-0.0304-0.0232 ( 3052 PWs) bands (ev): -20.7341 -20.7341 -17.6008 -17.6008 -14.0206 -14.0199 -14.0171 -14.0169 -7.2722 -7.2478 -5.3304 -5.2810 -5.2215 -5.2195 -2.3723 -2.3366 -1.0908 -1.0892 -1.0128 -1.0126 -0.9843 -0.9806 3.0136 3.0148 3.0425 3.0503 3.2973 3.3056 3.3769 3.3775 5.2791 5.2797 9.1811 9.1874 10.4630 10.4863 11.1586 11.1623 11.2014 11.2251 k = 0.0921-0.0355-0.0271 ( 3050 PWs) bands (ev): -20.7330 -20.7330 -17.6022 -17.6021 -14.0210 -14.0201 -14.0171 -14.0170 -7.2759 -7.2480 -5.3390 -5.2831 -5.2234 -5.2205 -2.3619 -2.3209 -1.1006 -1.0990 -1.0058 -1.0057 -0.9764 -0.9723 3.0115 3.0126 3.0500 3.0595 3.2828 3.2924 3.3782 3.3787 5.2660 5.2668 9.2094 9.2166 10.4666 10.4930 11.1746 11.1784 11.2166 11.2438 k = 0.1053-0.0406-0.0310 ( 3052 PWs) bands (ev): -20.7319 -20.7318 -17.6037 -17.6036 -14.0215 -14.0205 -14.0171 -14.0169 -7.2798 -7.2485 -5.3480 -5.2862 -5.2257 -5.2217 -2.3496 -2.3036 -1.1106 -1.1090 -0.9977 -0.9977 -0.9686 -0.9641 3.0091 3.0099 3.0587 3.0699 3.2657 3.2766 3.3805 3.3809 5.2514 5.2522 9.2418 9.2499 10.4708 10.5000 11.1929 11.1967 11.2346 11.2650 k = 0.1184-0.0457-0.0348 ( 3048 PWs) bands (ev): -20.7305 -20.7305 -17.6055 -17.6054 -14.0220 -14.0210 -14.0171 -14.0169 -7.2839 -7.2494 -5.3572 -5.2901 -5.2282 -5.2232 -2.3354 -2.2847 -1.1207 -1.1191 -0.9890 -0.9888 -0.9610 -0.9559 3.0062 3.0069 3.0682 3.0812 3.2464 3.2586 3.3837 3.3840 5.2351 5.2360 9.2782 9.2870 10.4755 10.5071 11.2135 11.2172 11.2554 11.2886 k = 0.1316-0.0507-0.0387 ( 3046 PWs) bands (ev): -20.7291 -20.7291 -17.6074 -17.6072 -14.0226 -14.0215 -14.0170 -14.0168 -7.2880 -7.2506 -5.3666 -5.2949 -5.2311 -5.2249 -2.3194 -2.2643 -1.1309 -1.1293 -0.9794 -0.9790 -0.9535 -0.9478 3.0029 3.0034 3.0785 3.0932 3.2252 3.2389 3.3877 3.3879 5.2174 5.2184 9.3182 9.3277 10.4805 10.5142 11.2362 11.2396 11.2790 11.3147 k = 0.1447-0.0558-0.0426 ( 3040 PWs) bands (ev): -20.7275 -20.7275 -17.6094 -17.6093 -14.0233 -14.0221 -14.0169 -14.0167 -7.2922 -7.2522 -5.3761 -5.3003 -5.2342 -5.2269 -2.3017 -2.2425 -1.1411 -1.1396 -0.9693 -0.9685 -0.9460 -0.9398 2.9992 2.9995 3.0888 3.1057 3.2028 3.2183 3.3923 3.3924 5.1984 5.1995 9.3618 9.3719 10.4859 10.5213 11.2606 11.2639 11.3055 11.3430 k = 0.1579-0.0609-0.0464 ( 3038 PWs) bands (ev): -20.7259 -20.7259 -17.6116 -17.6114 -14.0241 -14.0228 -14.0167 -14.0166 -7.2965 -7.2542 -5.3857 -5.3064 -5.2375 -5.2292 -2.2824 -2.2195 -1.1514 -1.1500 -0.9588 -0.9574 -0.9383 -0.9318 2.9950 2.9953 3.0982 3.1173 3.1805 3.1978 3.3974 3.3975 5.1783 5.1794 9.4087 9.4194 10.4916 10.5283 11.2866 11.2898 11.3347 11.3733 k = 0.1711-0.0660-0.0503 ( 3035 PWs) bands (ev): -20.7241 -20.7241 -17.6139 -17.6137 -14.0248 -14.0235 -14.0166 -14.0164 -7.3008 -7.2564 -5.3952 -5.3130 -5.2411 -5.2318 -2.2616 -2.1954 -1.1617 -1.1604 -0.9484 -0.9459 -0.9301 -0.9238 2.9905 2.9906 3.1039 3.1226 3.1637 3.1805 3.4030 3.4032 5.1572 5.1584 9.4586 9.4697 10.4977 10.5352 11.3137 11.3171 11.3665 11.4052 k = 0.1842-0.0710-0.0542 ( 3037 PWs) bands (ev): -20.7223 -20.7223 -17.6163 -17.6161 -14.0257 -14.0243 -14.0164 -14.0163 -7.3051 -7.2590 -5.4046 -5.3201 -5.2448 -5.2347 -2.2394 -2.1704 -1.1720 -1.1708 -0.9388 -0.9344 -0.9209 -0.9154 2.9855 2.9856 3.1002 3.1098 3.1648 3.1721 3.4090 3.4093 5.1353 5.1365 9.5112 9.5228 10.5040 10.5421 11.3418 11.3456 11.4004 11.4383 k = 0.1974-0.0761-0.0580 ( 3039 PWs) bands (ev): -20.7204 -20.7204 -17.6188 -17.6186 -14.0265 -14.0252 -14.0162 -14.0161 -7.3093 -7.2618 -5.4139 -5.3277 -5.2487 -5.2378 -2.2160 -2.1444 -1.1821 -1.1811 -0.9308 -0.9235 -0.9099 -0.9062 2.9799 2.9802 3.0845 3.0853 3.1754 3.1770 3.4154 3.4158 5.1127 5.1140 9.5663 9.5781 10.5108 10.5492 11.3707 11.3750 11.4355 11.4718 k = 0.2105-0.0812-0.0619 ( 3033 PWs) bands (ev): -20.7184 -20.7184 -17.6213 -17.6212 -14.0274 -14.0260 -14.0160 -14.0159 -7.3135 -7.2649 -5.4229 -5.3356 -5.2526 -5.2412 -2.1915 -2.1178 -1.1921 -1.1913 -0.9242 -0.9140 -0.8975 -0.8954 2.9739 2.9744 3.0576 3.0614 3.1860 3.1923 3.4222 3.4226 5.0897 5.0910 9.6235 9.6355 10.5182 10.5566 11.4001 11.4051 11.4710 11.5048 k = 0.2237-0.0863-0.0658 ( 3028 PWs) bands (ev): -20.7164 -20.7164 -17.6240 -17.6238 -14.0283 -14.0269 -14.0158 -14.0157 -7.3175 -7.2683 -5.4317 -5.3438 -5.2567 -5.2448 -2.1661 -2.0906 -1.2019 -1.2013 -0.9187 -0.9062 -0.8841 -0.8831 2.9674 2.9683 3.0288 3.0350 3.1998 3.2087 3.4292 3.4298 5.0663 5.0676 9.6822 9.6943 10.5265 10.5645 11.4299 11.4354 11.5055 11.5362 k = 0.2368-0.0913-0.0697 ( 3030 PWs) bands (ev): -20.7143 -20.7143 -17.6266 -17.6265 -14.0292 -14.0278 -14.0156 -14.0155 -7.3215 -7.2718 -5.4401 -5.3523 -5.2608 -5.2486 -2.1398 -2.0630 -1.2114 -1.2110 -0.9141 -0.8998 -0.8699 -0.8695 2.9602 2.9616 2.9998 3.0070 3.2151 3.2257 3.4365 3.4371 5.0427 5.0441 9.7421 9.7541 10.5358 10.5733 11.4595 11.4655 11.5376 11.5647 k = 0.2500-0.0964-0.0735 ( 3028 PWs) bands (ev): -20.7123 -20.7123 -17.6293 -17.6292 -14.0301 -14.0287 -14.0154 -14.0153 -7.3253 -7.2756 -5.4482 -5.3609 -5.2649 -5.2525 -2.1129 -2.0353 -1.2207 -1.2204 -0.9102 -0.8943 -0.8554 -0.8553 2.9509 2.9541 2.9724 2.9789 3.2313 3.2429 3.4441 3.4447 5.0192 5.0206 9.8025 9.8144 10.5467 10.5834 11.4882 11.4947 11.5659 11.5893 k = 0.2632-0.1015-0.0774 ( 3030 PWs) bands (ev): -20.7102 -20.7102 -17.6320 -17.6319 -14.0310 -14.0297 -14.0152 -14.0151 -7.3289 -7.2795 -5.4559 -5.3697 -5.2690 -5.2566 -2.0855 -2.0075 -1.2295 -1.2295 -0.9070 -0.8897 -0.8407 -0.8406 2.9329 2.9422 2.9534 2.9546 3.2480 3.2601 3.4517 3.4524 4.9958 4.9972 9.8626 9.8742 10.5597 10.5953 11.5148 11.5215 11.5897 11.6099 k = 0.2763-0.1066-0.0813 ( 3036 PWs) bands (ev): -20.7081 -20.7081 -17.6347 -17.6346 -14.0319 -14.0306 -14.0149 -14.0149 -7.3323 -7.2836 -5.4631 -5.3786 -5.2731 -5.2606 -2.0579 -1.9798 -1.2381 -1.2380 -0.9045 -0.8859 -0.8259 -0.8258 2.9060 2.9172 2.9432 2.9434 3.2647 3.2772 3.4595 3.4602 4.9727 4.9741 9.9217 9.9328 10.5753 10.6097 11.5367 11.5436 11.6103 11.6278 k = 0.2895-0.1116-0.0851 ( 3040 PWs) bands (ev): -20.7061 -20.7061 -17.6374 -17.6372 -14.0328 -14.0315 -14.0147 -14.0147 -7.3355 -7.2878 -5.4699 -5.3875 -5.2771 -5.2648 -2.0301 -1.9525 -1.2462 -1.2459 -0.9027 -0.8829 -0.8112 -0.8110 2.8777 2.8890 2.9351 2.9352 3.2815 3.2941 3.4673 3.4681 4.9501 4.9515 9.9787 9.9891 10.5945 10.6273 11.5503 11.5578 11.6310 11.6465 k = 0.3026-0.1167-0.0890 ( 3040 PWs) bands (ev): -20.7041 -20.7041 -17.6400 -17.6398 -14.0337 -14.0324 -14.0145 -14.0145 -7.3385 -7.2920 -5.4761 -5.3964 -5.2809 -5.2689 -2.0024 -1.9257 -1.2538 -1.2534 -0.9015 -0.8806 -0.7965 -0.7963 2.8496 2.8610 2.9273 2.9274 3.2981 3.3107 3.4752 3.4760 4.9281 4.9294 10.0325 10.0419 10.6180 10.6489 11.5538 11.5621 11.6547 11.6686 k = 0.3158-0.1218-0.0929 ( 3041 PWs) bands (ev): -20.7022 -20.7022 -17.6425 -17.6424 -14.0345 -14.0333 -14.0143 -14.0143 -7.3412 -7.2963 -5.4818 -5.4052 -5.2846 -5.2729 -1.9749 -1.8998 -1.2607 -1.2602 -0.9009 -0.8790 -0.7822 -0.7819 2.8223 2.8336 2.9196 2.9198 3.3143 3.3267 3.4830 3.4838 4.9068 4.9082 10.0821 10.0902 10.6466 10.6752 11.5490 11.5581 11.6811 11.6939 k = 0.3289-0.1269-0.0967 ( 3040 PWs) bands (ev): -20.7003 -20.7003 -17.6450 -17.6448 -14.0353 -14.0341 -14.0141 -14.0141 -7.3437 -7.3007 -5.4869 -5.4139 -5.2882 -5.2769 -1.9480 -1.8748 -1.2669 -1.2664 -0.9009 -0.8783 -0.7682 -0.7679 2.7961 2.8071 2.9119 2.9122 3.3300 3.3422 3.4906 3.4914 4.8864 4.8877 10.1264 10.1329 10.6808 10.7069 11.5390 11.5487 11.7089 11.7208 k = 0.3421-0.1319-0.1006 ( 3035 PWs) bands (ev): -20.6985 -20.6985 -17.6473 -17.6472 -14.0361 -14.0350 -14.0139 -14.0139 -7.3458 -7.3050 -5.4915 -5.4224 -5.2915 -5.2808 -1.9217 -1.8510 -1.2723 -1.2719 -0.9014 -0.8783 -0.7547 -0.7544 2.7711 2.7817 2.9044 2.9048 3.3452 3.3569 3.4981 3.4989 4.8670 4.8683 10.1647 10.1695 10.7206 10.7441 11.5266 11.5368 11.7370 11.7480 k = 0.3553-0.1370-0.1045 ( 3034 PWs) bands (ev): -20.6968 -20.6968 -17.6495 -17.6494 -14.0368 -14.0357 -14.0137 -14.0137 -7.3476 -7.3092 -5.4954 -5.4307 -5.2946 -5.2845 -1.8962 -1.8287 -1.2770 -1.2767 -0.9023 -0.8790 -0.7418 -0.7416 2.7474 2.7577 2.8971 2.8975 3.3596 3.3707 3.5054 3.5062 4.8487 4.8500 10.1968 10.1999 10.7655 10.7863 11.5140 11.5243 11.7647 11.7748 k = 0.3684-0.1421-0.1084 ( 3028 PWs) bands (ev): -20.6952 -20.6952 -17.6516 -17.6515 -14.0374 -14.0365 -14.0136 -14.0136 -7.3492 -7.3134 -5.4988 -5.4388 -5.2975 -5.2880 -1.8718 -1.8080 -1.2808 -1.2807 -0.9036 -0.8804 -0.7296 -0.7294 2.7254 2.7351 2.8901 2.8905 3.3732 3.3836 3.5123 3.5131 4.8317 4.8328 10.2230 10.2246 10.8142 10.8323 11.5029 11.5132 11.7915 11.8005 k = 0.3816-0.1472-0.1122 ( 3028 PWs) bands (ev): -20.6937 -20.6937 -17.6535 -17.6534 -14.0380 -14.0372 -14.0134 -14.0134 -7.3504 -7.3175 -5.5015 -5.4465 -5.3001 -5.2914 -1.8487 -1.7892 -1.2840 -1.2838 -0.9052 -0.8824 -0.7183 -0.7180 2.7050 2.7141 2.8835 2.8839 3.3858 3.3955 3.5189 3.5197 4.8159 4.8170 10.2439 10.2443 10.8648 10.8804 11.4951 11.5049 11.8169 11.8247 k = 0.3947-0.1522-0.1161 ( 3032 PWs) bands (ev): -20.6924 -20.6923 -17.6553 -17.6552 -14.0386 -14.0378 -14.0133 -14.0133 -7.3512 -7.3215 -5.5035 -5.4539 -5.3024 -5.2945 -1.8271 -1.7724 -1.2866 -1.2861 -0.9070 -0.8850 -0.7078 -0.7076 2.6865 2.6949 2.8773 2.8777 3.3974 3.4063 3.5251 3.5257 4.8016 4.8026 10.2597 10.2602 10.9151 10.9283 11.4919 11.5010 11.8408 11.8471 k = 0.4079-0.1573-0.1200 ( 3028 PWs) bands (ev): -20.6911 -20.6911 -17.6569 -17.6568 -14.0391 -14.0384 -14.0131 -14.0131 -7.3517 -7.3253 -5.5050 -5.4610 -5.3044 -5.2974 -1.8071 -1.7579 -1.2885 -1.2877 -0.9087 -0.8881 -0.6983 -0.6981 2.6700 2.6775 2.8716 2.8720 3.4080 3.4159 3.5307 3.5313 4.7887 4.7896 10.2717 10.2728 10.9628 10.9737 11.4949 11.5029 11.8627 11.8673 k = 0.4211-0.1624-0.1238 ( 3028 PWs) bands (ev): -20.6900 -20.6900 -17.6583 -17.6582 -14.0395 -14.0389 -14.0130 -14.0130 -7.3519 -7.3290 -5.5057 -5.4676 -5.3061 -5.3000 -1.7889 -1.7456 -1.2897 -1.2887 -0.9104 -0.8914 -0.6900 -0.6898 2.6556 2.6622 2.8665 2.8669 3.4173 3.4242 3.5358 3.5363 4.7775 4.7782 10.2809 10.2824 11.0053 11.0141 11.5052 11.5119 11.8823 11.8851 k = 0.4342-0.1675-0.1277 ( 3025 PWs) bands (ev): -20.6891 -20.6891 -17.6595 -17.6594 -14.0399 -14.0393 -14.0129 -14.0129 -7.3518 -7.3324 -5.5059 -5.4738 -5.3075 -5.3023 -1.7726 -1.7358 -1.2904 -1.2893 -0.9117 -0.8950 -0.6827 -0.6826 2.6433 2.6489 2.8621 2.8624 3.4254 3.4313 3.5402 3.5407 4.7678 4.7685 10.2880 10.2895 11.0409 11.0476 11.5231 11.5283 11.8995 11.9003 k = 0.4474-0.1725-0.1316 ( 3026 PWs) bands (ev): -20.6884 -20.6884 -17.6605 -17.6604 -14.0401 -14.0397 -14.0129 -14.0129 -7.3513 -7.3356 -5.5054 -5.4795 -5.3085 -5.3043 -1.7585 -1.7285 -1.2907 -1.2895 -0.9126 -0.8986 -0.6767 -0.6766 2.6333 2.6378 2.8584 2.8586 3.4322 3.4370 3.5439 3.5443 4.7598 4.7604 10.2933 10.2947 11.0686 11.0733 11.5474 11.5512 11.9127 11.9139 k = 0.4605-0.1776-0.1354 ( 3024 PWs) bands (ev): -20.6878 -20.6877 -17.6612 -17.6612 -14.0404 -14.0400 -14.0128 -14.0128 -7.3504 -7.3386 -5.5042 -5.4847 -5.3092 -5.3060 -1.7464 -1.7237 -1.2906 -1.2895 -0.9130 -0.9021 -0.6720 -0.6719 2.6255 2.6290 2.8555 2.8556 3.4377 3.4413 3.5469 3.5472 4.7536 4.7540 10.2972 10.2984 11.0884 11.0916 11.5751 11.5776 11.9222 11.9250 k = 0.4737-0.1827-0.1393 ( 3026 PWs) bands (ev): -20.6873 -20.6873 -17.6618 -17.6618 -14.0405 -14.0403 -14.0128 -14.0127 -7.3492 -7.3413 -5.5025 -5.4894 -5.3095 -5.3074 -1.7367 -1.7214 -1.2904 -1.2896 -0.9128 -0.9053 -0.6686 -0.6685 2.6202 2.6225 2.8533 2.8535 3.4418 3.4442 3.5490 3.5492 4.7492 4.7494 10.2999 10.3007 11.1014 11.1033 11.6016 11.6030 11.9291 11.9324 k = 0.4868-0.1878-0.1432 ( 3023 PWs) bands (ev): -20.6871 -20.6871 -17.6621 -17.6621 -14.0406 -14.0404 -14.0127 -14.0127 -7.3477 -7.3438 -5.5001 -5.4936 -5.3095 -5.3085 -1.7293 -1.7216 -1.2901 -1.2896 -0.9118 -0.9080 -0.6665 -0.6665 2.6171 2.6183 2.8521 2.8521 3.4446 3.4458 3.5504 3.5504 4.7465 4.7466 10.3015 10.3020 11.1088 11.1097 11.6211 11.6218 11.9336 11.9360 k = 0.5000-0.1928-0.1470 ( 3022 PWs) bands (ev): -20.6870 -20.6870 -17.6622 -17.6622 -14.0405 -14.0405 -14.0127 -14.0127 -7.3459 -7.3459 -5.4971 -5.4971 -5.3092 -5.3092 -1.7242 -1.7242 -1.2898 -1.2898 -0.9103 -0.9103 -0.6658 -0.6658 2.6165 2.6165 2.8517 2.8517 3.4459 3.4459 3.5508 3.5508 4.7457 4.7457 10.3022 10.3022 11.1114 11.1114 11.6286 11.6286 11.9360 11.9360 k = 0.5000-0.1928-0.1470 ( 3022 PWs) bands (ev): -20.6870 -20.6870 -17.6622 -17.6622 -14.0405 -14.0405 -14.0127 -14.0127 -7.3459 -7.3459 -5.4971 -5.4971 -5.3092 -5.3092 -1.7242 -1.7242 -1.2898 -1.2898 -0.9103 -0.9103 -0.6658 -0.6658 2.6165 2.6165 2.8517 2.8517 3.4459 3.4459 3.5508 3.5508 4.7457 4.7457 10.3022 10.3022 11.1114 11.1114 11.6286 11.6286 11.9360 11.9360 k = 0.5000-0.1839-0.1587 ( 3022 PWs) bands (ev): -20.6869 -20.6869 -17.6622 -17.6622 -14.0408 -14.0407 -14.0127 -14.0127 -7.3463 -7.3453 -5.4973 -5.4962 -5.3102 -5.3085 -1.7269 -1.7224 -1.2907 -1.2884 -0.9123 -0.9098 -0.6669 -0.6636 2.6164 2.6173 2.8519 2.8535 3.4444 3.4476 3.5489 3.5510 4.7455 4.7456 10.3018 10.3030 11.1121 11.1134 11.6189 11.6308 11.9235 11.9448 k = 0.5000-0.1750-0.1704 ( 3024 PWs) bands (ev): -20.6868 -20.6868 -17.6621 -17.6620 -14.0416 -14.0414 -14.0128 -14.0126 -7.3466 -7.3444 -5.4969 -5.4946 -5.3116 -5.3081 -1.7306 -1.7215 -1.2910 -1.2866 -0.9157 -0.9108 -0.6670 -0.6604 2.6168 2.6186 2.8541 2.8572 3.4432 3.4496 3.5453 3.5495 4.7450 4.7452 10.3016 10.3041 11.1152 11.1179 11.6025 11.6258 11.9112 11.9469 k = 0.5000-0.1661-0.1821 ( 3026 PWs) bands (ev): -20.6867 -20.6867 -17.6618 -17.6618 -14.0429 -14.0425 -14.0128 -14.0126 -7.3466 -7.3434 -5.4957 -5.4924 -5.3134 -5.3081 -1.7350 -1.7216 -1.2909 -1.2844 -0.9205 -0.9133 -0.6659 -0.6563 2.6177 2.6205 2.8583 2.8629 3.4420 3.4519 3.5399 3.5465 4.7443 4.7445 10.3017 10.3054 11.1208 11.1249 11.5805 11.6144 11.9012 11.9430 k = 0.5000-0.1572-0.1938 ( 3028 PWs) bands (ev): -20.6864 -20.6864 -17.6615 -17.6614 -14.0445 -14.0440 -14.0129 -14.0126 -7.3465 -7.3422 -5.4938 -5.4895 -5.3155 -5.3084 -1.7402 -1.7226 -1.2901 -1.2818 -0.9263 -0.9172 -0.6640 -0.6516 2.6193 2.6229 2.8645 2.8705 3.4409 3.4546 3.5329 3.5422 4.7434 4.7437 10.3019 10.3069 11.1287 11.1343 11.5546 11.5982 11.8944 11.9362 k = 0.5000-0.1483-0.2054 ( 3022 PWs) bands (ev): -20.6862 -20.6862 -17.6611 -17.6610 -14.0466 -14.0459 -14.0130 -14.0127 -7.3462 -7.3407 -5.4913 -5.4860 -5.3180 -5.3090 -1.7461 -1.7247 -1.2889 -1.2788 -0.9330 -0.9221 -0.6613 -0.6463 2.6216 2.6260 2.8725 2.8797 3.4396 3.4574 3.5244 3.5366 4.7423 4.7427 10.3020 10.3082 11.1385 11.1457 11.5267 11.5788 11.8907 11.9291 k = 0.5000-0.1394-0.2171 ( 3018 PWs) bands (ev): -20.6858 -20.6858 -17.6606 -17.6605 -14.0490 -14.0481 -14.0131 -14.0128 -7.3458 -7.3392 -5.4882 -5.4819 -5.3208 -5.3099 -1.7527 -1.7278 -1.2871 -1.2755 -0.9403 -0.9280 -0.6579 -0.6408 2.6244 2.6297 2.8823 2.8906 3.4378 3.4604 3.5144 3.5303 4.7411 4.7417 10.3018 10.3092 11.1500 11.1589 11.4984 11.5581 11.8894 11.9228 k = 0.5000-0.1305-0.2288 ( 3014 PWs) bands (ev): -20.6854 -20.6854 -17.6600 -17.6599 -14.0516 -14.0507 -14.0134 -14.0131 -7.3453 -7.3374 -5.4844 -5.4773 -5.3240 -5.3111 -1.7600 -1.7318 -1.2848 -1.2720 -0.9481 -0.9345 -0.6542 -0.6351 2.6280 2.6341 2.8937 2.9030 3.4351 3.4631 3.5035 3.5237 4.7399 4.7406 10.3011 10.3096 11.1627 11.1735 11.4710 11.5375 11.8902 11.9178 k = 0.5000-0.1216-0.2405 ( 3016 PWs) bands (ev): -20.6849 -20.6849 -17.6594 -17.6592 -14.0546 -14.0534 -14.0138 -14.0135 -7.3447 -7.3356 -5.4801 -5.4723 -5.3276 -5.3127 -1.7678 -1.7369 -1.2820 -1.2682 -0.9561 -0.9415 -0.6502 -0.6294 2.6322 2.6391 2.9066 2.9167 3.4311 3.4648 3.4925 3.5172 4.7388 4.7397 10.2997 10.3092 11.1761 11.1890 11.4459 11.5185 11.8929 11.9144 k = 0.5000-0.1127-0.2521 ( 3018 PWs) bands (ev): -20.6844 -20.6844 -17.6587 -17.6585 -14.0577 -14.0564 -14.0143 -14.0140 -7.3441 -7.3336 -5.4753 -5.4668 -5.3315 -5.3145 -1.7761 -1.7428 -1.2788 -1.2642 -0.9641 -0.9487 -0.6462 -0.6238 2.6372 2.6448 2.9210 2.9316 3.4253 3.4621 3.4848 3.5114 4.7379 4.7390 10.2973 10.3078 11.1896 11.2047 11.4238 11.5020 11.8972 11.9128 k = 0.5000-0.1038-0.2638 ( 3022 PWs) bands (ev): -20.6838 -20.6838 -17.6579 -17.6577 -14.0610 -14.0595 -14.0149 -14.0146 -7.3434 -7.3316 -5.4701 -5.4610 -5.3357 -5.3166 -1.7848 -1.7497 -1.2752 -1.2601 -0.9720 -0.9558 -0.6423 -0.6185 2.6428 2.6513 2.9365 2.9477 3.4173 3.4518 3.4838 3.5069 4.7373 4.7386 10.2937 10.3050 11.2027 11.2200 11.4056 11.4886 11.9029 11.9134 k = 0.5000-0.0949-0.2755 ( 3026 PWs) bands (ev): -20.6832 -20.6832 -17.6571 -17.6569 -14.0644 -14.0628 -14.0156 -14.0152 -7.3428 -7.3295 -5.4645 -5.4549 -5.3404 -5.3189 -1.7939 -1.7574 -1.2715 -1.2557 -0.9797 -0.9627 -0.6385 -0.6135 2.6491 2.6584 2.9532 2.9646 3.4070 3.4371 3.4862 3.5039 4.7370 4.7386 10.2888 10.3007 11.2149 11.2341 11.3916 11.4786 11.9094 11.9174 k = 0.5000-0.0860-0.2872 ( 3028 PWs) bands (ev): -20.6826 -20.6825 -17.6562 -17.6560 -14.0680 -14.0661 -14.0164 -14.0160 -7.3421 -7.3273 -5.4586 -5.4485 -5.3453 -5.3216 -1.8033 -1.7658 -1.2676 -1.2511 -0.9870 -0.9693 -0.6350 -0.6089 2.6560 2.6662 2.9709 2.9824 3.3947 3.4207 3.4897 3.5022 4.7373 4.7391 10.2825 10.2948 11.2257 11.2466 11.3817 11.4717 11.9158 11.9262 k = 0.5000-0.0771-0.2988 ( 3030 PWs) bands (ev): -20.6818 -20.6818 -17.6553 -17.6551 -14.0715 -14.0695 -14.0174 -14.0169 -7.3416 -7.3252 -5.4524 -5.4421 -5.3506 -5.3244 -1.8129 -1.7748 -1.2636 -1.2463 -0.9938 -0.9755 -0.6319 -0.6047 2.6637 2.6747 2.9893 3.0008 3.3806 3.4032 3.4935 3.5017 4.7382 4.7403 10.2748 10.2872 11.2351 11.2571 11.3754 11.4673 11.9238 11.9391 k = 0.5000-0.0682-0.3105 ( 3024 PWs) bands (ev): -20.6811 -20.6811 -17.6544 -17.6542 -14.0751 -14.0729 -14.0184 -14.0178 -7.3412 -7.3231 -5.4462 -5.4356 -5.3562 -5.3276 -1.8227 -1.7844 -1.2598 -1.2412 -1.0001 -0.9810 -0.6292 -0.6010 2.6719 2.6838 3.0085 3.0197 3.3654 3.3852 3.4971 3.5021 4.7399 4.7422 10.2656 10.2781 11.2429 11.2658 11.3717 11.4643 11.9348 11.9555 k = 0.5000-0.0593-0.3222 ( 3034 PWs) bands (ev): -20.6803 -20.6803 -17.6535 -17.6532 -14.0787 -14.0763 -14.0195 -14.0189 -7.3409 -7.3211 -5.4400 -5.4290 -5.3621 -5.3310 -1.8325 -1.7944 -1.2562 -1.2359 -1.0057 -0.9860 -0.6269 -0.5979 2.6808 2.6936 3.0281 3.0390 3.3493 3.3669 3.5000 3.5037 4.7424 4.7449 10.2552 10.2674 11.2491 11.2728 11.3694 11.4620 11.9493 11.9754 k = 0.5000-0.0504-0.3339 ( 3028 PWs) bands (ev): -20.6795 -20.6795 -17.6526 -17.6523 -14.0822 -14.0796 -14.0207 -14.0199 -7.3407 -7.3192 -5.4339 -5.4227 -5.3682 -5.3346 -1.8422 -1.8047 -1.2527 -1.2304 -1.0106 -0.9904 -0.6251 -0.5952 2.6903 2.7040 3.0481 3.0584 3.3327 3.3485 3.5019 3.5064 4.7458 4.7486 10.2437 10.2555 11.2532 11.2780 11.3679 11.4598 11.9675 11.9989 k = 0.5000-0.0415-0.3455 ( 3032 PWs) bands (ev): -20.6787 -20.6787 -17.6517 -17.6514 -14.0856 -14.0829 -14.0219 -14.0210 -7.3408 -7.3175 -5.4279 -5.4166 -5.3744 -5.3385 -1.8519 -1.8152 -1.2494 -1.2247 -1.0149 -0.9942 -0.6237 -0.5931 2.7003 2.7150 3.0683 3.0780 3.3161 3.3302 3.5032 3.5094 4.7503 4.7532 10.2312 10.2426 11.2545 11.2805 11.3676 11.4578 11.9890 12.0258 k = 0.5000-0.0326-0.3572 ( 3032 PWs) bands (ev): -20.6779 -20.6778 -17.6508 -17.6505 -14.0888 -14.0860 -14.0231 -14.0222 -7.3410 -7.3159 -5.4224 -5.4110 -5.3805 -5.3425 -1.8615 -1.8258 -1.2462 -1.2189 -1.0184 -0.9974 -0.6228 -0.5915 2.7109 2.7265 3.0885 3.0974 3.2998 3.3122 3.5043 3.5122 4.7558 4.7589 10.2181 10.2289 11.2520 11.2786 11.3699 11.4568 12.0131 12.0558 k = 0.5000-0.0237-0.3689 ( 3030 PWs) bands (ev): -20.6770 -20.6770 -17.6500 -17.6497 -14.0919 -14.0889 -14.0244 -14.0234 -7.3416 -7.3144 -5.4174 -5.4067 -5.3858 -5.3468 -1.8708 -1.8362 -1.2431 -1.2131 -1.0212 -1.0002 -0.6223 -0.5905 2.7220 2.7386 3.1085 3.1166 3.2840 3.2948 3.5052 3.5147 4.7624 4.7657 10.2045 10.2146 11.2447 11.2709 11.3762 11.4579 12.0384 12.0882 k = 0.5000-0.0148-0.3806 ( 3028 PWs) bands (ev): -20.6761 -20.6761 -17.6492 -17.6489 -14.0948 -14.0917 -14.0257 -14.0246 -7.3423 -7.3132 -5.4133 -5.4053 -5.3885 -5.3513 -1.8798 -1.8465 -1.2398 -1.2075 -1.0232 -1.0026 -0.6221 -0.5899 2.7336 2.7513 3.1279 3.1354 3.2691 3.2782 3.5058 3.5168 4.7702 4.7736 10.1906 10.2001 11.2320 11.2572 11.3867 11.4620 12.0635 12.1216 k = 0.5000-0.0059-0.3922 ( 3026 PWs) bands (ev): -20.6752 -20.6752 -17.6484 -17.6481 -14.0975 -14.0943 -14.0269 -14.0257 -7.3434 -7.3123 -5.4125 -5.4058 -5.3871 -5.3561 -1.8885 -1.8565 -1.2364 -1.2021 -1.0244 -1.0048 -0.6223 -0.5897 2.7457 2.7645 3.1457 3.1540 3.2553 3.2633 3.5061 3.5183 4.7791 4.7827 10.1768 10.1856 11.2142 11.2386 11.4006 11.4694 12.0868 12.1544 k = 0.5000 0.0030-0.4039 ( 3024 PWs) bands (ev): -20.6743 -20.6743 -17.6477 -17.6474 -14.0999 -14.0966 -14.0282 -14.0269 -7.3447 -7.3116 -5.4177 -5.4037 -5.3838 -5.3609 -1.8967 -1.8660 -1.2327 -1.1971 -1.0249 -1.0067 -0.6228 -0.5900 2.7583 2.7782 3.1605 3.1726 3.2421 3.2518 3.5061 3.5193 4.7893 4.7930 10.1630 10.1712 11.1923 11.2161 11.4169 11.4799 12.1071 12.1832 k = 0.5000 0.0120-0.4156 ( 3030 PWs) bands (ev): -20.6735 -20.6734 -17.6471 -17.6468 -14.1020 -14.0986 -14.0294 -14.0280 -7.3463 -7.3112 -5.4250 -5.4012 -5.3804 -5.3659 -1.9044 -1.8750 -1.2288 -1.1927 -1.0246 -1.0085 -0.6235 -0.5906 2.7713 2.7924 3.1703 3.1908 3.2291 3.2462 3.5058 3.5198 4.8006 4.8043 10.1495 10.1572 11.1674 11.1910 11.4348 11.4929 12.1239 12.2043 k = 0.5000 0.0209-0.4273 ( 3024 PWs) bands (ev): -20.6726 -20.6726 -17.6466 -17.6463 -14.1038 -14.1003 -14.0305 -14.0291 -7.3482 -7.3112 -5.4330 -5.3994 -5.3779 -5.3706 -1.9116 -1.8833 -1.2246 -1.1891 -1.0235 -1.0100 -0.6244 -0.5916 2.7848 2.8072 3.1734 3.2053 3.2199 3.2481 3.5051 3.5199 4.8131 4.8169 10.1364 10.1435 11.1407 11.1642 11.4539 11.5079 12.1371 12.2166 k = 0.5000 0.0298-0.4389 ( 3026 PWs) bands (ev): -20.6717 -20.6717 -17.6461 -17.6458 -14.1053 -14.1017 -14.0316 -14.0301 -7.3504 -7.3114 -5.4414 -5.3983 -5.3791 -5.3724 -1.9182 -1.8910 -1.2202 -1.1865 -1.0216 -1.0111 -0.6253 -0.5928 2.7988 2.8225 3.1709 3.2004 3.2303 3.2562 3.5042 3.5194 4.8267 4.8305 10.1236 10.1304 11.1131 11.1365 11.4736 11.5243 12.1469 12.2229 k = 0.5000 0.0387-0.4506 ( 3024 PWs) bands (ev): -20.6708 -20.6708 -17.6457 -17.6455 -14.1065 -14.1028 -14.0326 -14.0311 -7.3528 -7.3120 -5.4501 -5.3980 -5.3841 -5.3712 -1.9242 -1.8979 -1.2157 -1.1851 -1.0196 -1.0109 -0.6263 -0.5942 2.8133 2.8384 3.1652 3.1899 3.2466 3.2677 3.5031 3.5186 4.8413 4.8451 10.1113 10.1178 11.0857 11.1088 11.4938 11.5417 12.1534 12.2253 k = 0.5000 0.0476-0.4623 ( 3024 PWs) bands (ev): -20.6700 -20.6700 -17.6455 -17.6452 -14.1073 -14.1036 -14.0335 -14.0320 -7.3556 -7.3130 -5.4590 -5.3984 -5.3901 -5.3702 -1.9294 -1.9040 -1.2113 -1.1852 -1.0188 -1.0080 -0.6272 -0.5957 2.8283 2.8549 3.1586 3.1798 3.2626 3.2804 3.5019 3.5175 4.8569 4.8607 10.0993 10.1058 11.0590 11.0816 11.5141 11.5598 12.1568 12.2249 k = 0.5000 0.0565-0.4740 ( 3024 PWs) bands (ev): -20.6692 -20.6691 -17.6453 -17.6450 -14.1077 -14.1040 -14.0344 -14.0328 -7.3587 -7.3143 -5.4682 -5.3996 -5.3965 -5.3698 -1.9338 -1.9094 -1.2074 -1.1868 -1.0186 -1.0024 -0.6281 -0.5973 2.8437 2.8719 3.1519 3.1706 3.2777 3.2932 3.5006 3.5162 4.8735 4.8772 10.0877 10.0942 11.0336 11.0556 11.5345 11.5783 12.1569 12.2220 k = 0.5000 0.0654-0.4856 ( 3026 PWs) bands (ev): -20.6683 -20.6683 -17.6452 -17.6450 -14.1077 -14.1040 -14.0351 -14.0336 -7.3620 -7.3160 -5.4774 -5.4032 -5.4015 -5.3703 -1.9374 -1.9140 -1.2043 -1.1900 -1.0182 -0.9946 -0.6288 -0.5989 2.8596 2.8895 3.1456 3.1624 3.2917 3.3054 3.4995 3.5148 4.8909 4.8945 10.0765 10.0831 11.0101 11.0313 11.5547 11.5970 12.1537 12.2163 k = 0.5000 0.0743-0.4973 ( 3028 PWs) bands (ev): -20.6676 -20.6676 -17.6453 -17.6450 -14.1074 -14.1037 -14.0358 -14.0342 -7.3656 -7.3181 -5.4869 -5.4103 -5.4042 -5.3716 -1.9401 -1.9178 -1.2031 -1.1944 -1.0167 -0.9852 -0.6293 -0.6005 2.8760 2.9078 3.1400 3.1552 3.3044 3.3166 3.4986 3.5137 4.9091 4.9126 10.0655 10.0723 10.9889 11.0092 11.5747 11.6158 12.1470 12.2078 k = 0.5000 0.0832-0.5090 ( 3034 PWs) bands (ev): -20.6668 -20.6668 -17.6454 -17.6452 -14.1066 -14.1030 -14.0364 -14.0348 -7.3694 -7.3205 -5.4964 -5.4179 -5.4073 -5.3737 -1.9419 -1.9210 -1.2060 -1.1979 -1.0137 -0.9743 -0.6296 -0.6020 2.8928 2.9265 3.1352 3.1489 3.3156 3.3265 3.4982 3.5128 4.9280 4.9314 10.0547 10.0618 10.9703 10.9894 11.5943 11.6344 12.1369 12.1964 k = 0.5000 0.0921-0.5207 ( 3036 PWs) bands (ev): -20.6661 -20.6661 -17.6457 -17.6454 -14.1055 -14.1019 -14.0368 -14.0352 -7.3734 -7.3233 -5.5060 -5.4259 -5.4111 -5.3767 -1.9429 -1.9234 -1.2136 -1.2004 -1.0086 -0.9620 -0.6296 -0.6033 2.9100 2.9457 3.1311 3.1435 3.3254 3.3349 3.4984 3.5125 4.9474 4.9507 10.0441 10.0514 10.9545 10.9725 11.6135 11.6528 12.1232 12.1820 k = 0.5000 0.1010-0.5324 ( 3034 PWs) bands (ev): -20.6654 -20.6654 -17.6461 -17.6458 -14.1041 -14.1005 -14.0371 -14.0356 -7.3776 -7.3265 -5.5157 -5.4343 -5.4152 -5.3805 -1.9429 -1.9252 -1.2236 -1.2041 -1.0013 -0.9484 -0.6295 -0.6046 2.9275 2.9654 3.1278 3.1390 3.3335 3.3416 3.4993 3.5129 4.9675 4.9706 10.0335 10.0412 10.9417 10.9585 11.6320 11.6708 12.1063 12.1646 k = 0.5000 0.1099-0.5440 ( 3036 PWs) bands (ev): -20.6647 -20.6647 -17.6465 -17.6462 -14.1023 -14.0987 -14.0374 -14.0358 -7.3820 -7.3300 -5.5255 -5.4433 -5.4196 -5.3850 -1.9421 -1.9265 -1.2353 -1.2098 -0.9916 -0.9337 -0.6290 -0.6056 2.9451 2.9854 3.1252 3.1352 3.3402 3.3467 3.5011 3.5141 4.9879 4.9909 10.0231 10.0310 10.9321 10.9475 11.6497 11.6881 12.0862 12.1446 k = 0.5000 0.1188-0.5557 ( 3034 PWs) bands (ev): -20.6641 -20.6640 -17.6471 -17.6468 -14.1001 -14.0967 -14.0375 -14.0360 -7.3865 -7.3338 -5.5354 -5.4528 -5.4243 -5.3902 -1.9405 -1.9272 -1.2483 -1.2174 -0.9798 -0.9181 -0.6284 -0.6065 2.9628 3.0054 3.1232 3.1321 3.3454 3.3502 3.5037 3.5162 5.0087 5.0115 10.0126 10.0207 10.9257 10.9398 11.6664 11.7047 12.0635 12.1222 k = 0.7092 0.2624-0.0325 ( 3034 PWs) bands (ev): -20.6641 -20.6640 -17.6471 -17.6468 -14.1001 -14.0967 -14.0375 -14.0359 -7.3865 -7.3338 -5.5354 -5.4528 -5.4243 -5.3902 -1.9405 -1.9272 -1.2483 -1.2174 -0.9798 -0.9181 -0.6284 -0.6065 2.9628 3.0054 3.1232 3.1321 3.3454 3.3502 3.5037 3.5162 5.0087 5.0115 10.0126 10.0207 10.9257 10.9398 11.6664 11.7047 12.0635 12.1222 k = 0.7012 0.2655-0.0212 ( 3036 PWs) bands (ev): -20.6635 -20.6635 -17.6477 -17.6474 -14.0977 -14.0944 -14.0375 -14.0360 -7.3910 -7.3379 -5.5449 -5.4625 -5.4290 -5.3958 -1.9382 -1.9275 -1.2619 -1.2265 -0.9665 -0.9023 -0.6275 -0.6071 2.9797 3.0247 3.1219 3.1298 3.3491 3.3525 3.5070 3.5189 5.0291 5.0318 10.0025 10.0107 10.9224 10.9354 11.6812 11.7198 12.0392 12.0986 k = 0.6931 0.2686-0.0099 ( 3026 PWs) bands (ev): -20.6629 -20.6629 -17.6484 -17.6481 -14.0950 -14.0918 -14.0374 -14.0360 -7.3956 -7.3422 -5.5545 -5.4726 -5.4339 -5.4019 -1.9353 -1.9274 -1.2764 -1.2369 -0.9516 -0.8858 -0.6265 -0.6075 2.9962 3.0434 3.1211 3.1285 3.3511 3.3548 3.5110 3.5223 5.0497 5.0522 9.9923 10.0006 10.9222 10.9341 11.6944 11.7336 12.0133 12.0736 k = 0.6851 0.2717 0.0014 ( 3026 PWs) bands (ev): -20.6624 -20.6624 -17.6491 -17.6488 -14.0921 -14.0890 -14.0373 -14.0358 -7.4003 -7.3468 -5.5641 -5.4832 -5.4387 -5.4084 -1.9318 -1.9271 -1.2915 -1.2484 -0.9354 -0.8688 -0.6252 -0.6077 3.0119 3.0611 3.1205 3.1284 3.3517 3.3575 3.5154 3.5262 5.0703 5.0727 9.9822 9.9903 10.9247 10.9356 11.7056 11.7457 11.9863 12.0478 k = 0.6771 0.2748 0.0128 ( 3026 PWs) bands (ev): -20.6619 -20.6619 -17.6499 -17.6496 -14.0890 -14.0859 -14.0370 -14.0357 -7.4049 -7.3517 -5.5737 -5.4941 -5.4436 -5.4151 -1.9280 -1.9265 -1.3070 -1.2608 -0.9180 -0.8515 -0.6239 -0.6077 3.0266 3.0770 3.1199 3.1300 3.3519 3.3607 3.5201 3.5304 5.0910 5.0931 9.9720 9.9801 10.9301 10.9401 11.7143 11.7555 11.9588 12.0217 k = 0.6690 0.2779 0.0241 ( 3020 PWs) bands (ev): -20.6614 -20.6614 -17.6508 -17.6505 -14.0856 -14.0827 -14.0367 -14.0354 -7.4096 -7.3568 -5.5832 -5.5054 -5.4484 -5.4221 -1.9258 -1.9238 -1.3228 -1.2737 -0.8999 -0.8340 -0.6223 -0.6075 3.0398 3.0900 3.1194 3.1339 3.3526 3.3644 3.5249 3.5347 5.1115 5.1136 9.9619 9.9697 10.9381 10.9473 11.7198 11.7623 11.9318 11.9959 k = 0.6610 0.2810 0.0354 ( 3018 PWs) bands (ev): -20.6610 -20.6610 -17.6518 -17.6515 -14.0821 -14.0793 -14.0364 -14.0351 -7.4142 -7.3620 -5.5927 -5.5170 -5.4532 -5.4291 -1.9250 -1.9194 -1.3386 -1.2869 -0.8812 -0.8164 -0.6207 -0.6072 3.0512 3.0993 3.1193 3.1400 3.3544 3.3691 3.5298 3.5392 5.1320 5.1338 9.9519 9.9593 10.9486 10.9572 11.7218 11.7651 11.9064 11.9711 k = 0.6529 0.2841 0.0467 ( 3016 PWs) bands (ev): -20.6606 -20.6606 -17.6527 -17.6524 -14.0784 -14.0757 -14.0359 -14.0347 -7.4188 -7.3675 -5.6020 -5.5288 -5.4579 -5.4362 -1.9242 -1.9150 -1.3542 -1.3003 -0.8621 -0.7988 -0.6189 -0.6065 3.0606 3.1049 3.1200 3.1471 3.3579 3.3751 3.5346 3.5435 5.1522 5.1539 9.9419 9.9489 10.9614 10.9695 11.7196 11.7624 11.8841 11.9477 k = 0.6449 0.2872 0.0580 ( 3016 PWs) bands (ev): -20.6602 -20.6602 -17.6537 -17.6534 -14.0747 -14.0721 -14.0354 -14.0342 -7.4233 -7.3730 -5.6113 -5.5407 -5.4624 -5.4431 -1.9235 -1.9106 -1.3693 -1.3136 -0.8428 -0.7814 -0.6170 -0.6057 3.0679 3.1075 3.1218 3.1538 3.3638 3.3826 3.5392 3.5477 5.1721 5.1736 9.9320 9.9385 10.9765 10.9842 11.7131 11.7532 11.8661 11.9261 k = 0.6368 0.2903 0.0693 ( 3012 PWs) bands (ev): -20.6599 -20.6599 -17.6547 -17.6544 -14.0709 -14.0684 -14.0349 -14.0337 -7.4276 -7.3787 -5.6203 -5.5527 -5.4669 -5.4500 -1.9228 -1.9065 -1.3839 -1.3267 -0.8236 -0.7643 -0.6151 -0.6047 3.0733 3.1082 3.1241 3.1587 3.3723 3.3917 3.5435 3.5517 5.1916 5.1930 9.9222 9.9282 10.9936 11.0011 11.7023 11.7373 11.8524 11.9063 k = 0.6288 0.2934 0.0806 ( 3006 PWs) bands (ev): -20.6596 -20.6596 -17.6557 -17.6555 -14.0670 -14.0646 -14.0343 -14.0332 -7.4318 -7.3844 -5.6291 -5.5647 -5.4712 -5.4566 -1.9222 -1.9027 -1.3977 -1.3394 -0.8046 -0.7476 -0.6130 -0.6035 3.0772 3.1080 3.1262 3.1613 3.3832 3.4025 3.5477 3.5555 5.2105 5.2118 9.9125 9.9179 11.0127 11.0200 11.6879 11.7167 11.8414 11.8880 k = 0.6207 0.2965 0.0919 ( 3008 PWs) bands (ev): -20.6593 -20.6593 -17.6568 -17.6565 -14.0631 -14.0609 -14.0337 -14.0327 -7.4358 -7.3902 -5.6377 -5.5765 -5.4753 -5.4629 -1.9218 -1.8994 -1.4106 -1.3516 -0.7860 -0.7316 -0.6109 -0.6020 3.0798 3.1072 3.1276 3.1616 3.3963 3.4148 3.5515 3.5589 5.2290 5.2301 9.9031 9.9078 11.0337 11.0408 11.6705 11.6932 11.8311 11.8705 k = 0.6127 0.2996 0.1033 ( 3004 PWs) bands (ev): -20.6590 -20.6590 -17.6578 -17.6575 -14.0593 -14.0572 -14.0331 -14.0321 -7.4395 -7.3959 -5.6459 -5.5882 -5.4793 -5.4689 -1.9215 -1.8967 -1.4223 -1.3633 -0.7679 -0.7162 -0.6086 -0.6003 3.0815 3.1063 3.1283 3.1599 3.4111 3.4282 3.5551 3.5621 5.2467 5.2478 9.8938 9.8980 11.0563 11.0632 11.6512 11.6687 11.8201 11.8531 k = 0.6046 0.3027 0.1146 ( 3008 PWs) bands (ev): -20.6588 -20.6588 -17.6588 -17.6585 -14.0555 -14.0536 -14.0324 -14.0315 -7.4431 -7.4016 -5.6537 -5.5997 -5.4830 -5.4746 -1.9214 -1.8946 -1.4328 -1.3743 -0.7505 -0.7018 -0.6062 -0.5984 3.0825 3.1051 3.1282 3.1566 3.4268 3.4424 3.5584 3.5650 5.2638 5.2647 9.8847 9.8883 11.0804 11.0872 11.6308 11.6441 11.8076 11.8353 k = 0.5966 0.3058 0.1259 ( 3018 PWs) bands (ev): -20.6586 -20.6586 -17.6597 -17.6595 -14.0519 -14.0501 -14.0318 -14.0309 -7.4463 -7.4073 -5.6611 -5.6108 -5.4866 -5.4798 -1.9214 -1.8933 -1.4420 -1.3846 -0.7341 -0.6885 -0.6036 -0.5962 3.0830 3.1039 3.1274 3.1522 3.4431 3.4571 3.5615 3.5677 5.2799 5.2808 9.8759 9.8790 11.1059 11.1126 11.6102 11.6201 11.7932 11.8166 k = 0.5885 0.3089 0.1372 ( 3018 PWs) bands (ev): -20.6584 -20.6584 -17.6607 -17.6604 -14.0484 -14.0467 -14.0312 -14.0304 -7.4492 -7.4128 -5.6680 -5.6215 -5.4899 -5.4846 -1.9215 -1.8928 -1.4498 -1.3942 -0.7186 -0.6764 -0.6008 -0.5938 3.0831 3.1026 3.1261 3.1472 3.4593 3.4718 3.5645 3.5701 5.2952 5.2960 9.8675 9.8700 11.1327 11.1393 11.5899 11.5973 11.7767 11.7967 k = 0.5805 0.3120 0.1485 ( 3022 PWs) bands (ev): -20.6582 -20.6582 -17.6615 -17.6613 -14.0450 -14.0435 -14.0306 -14.0298 -7.4519 -7.4181 -5.6743 -5.6318 -5.4930 -5.4890 -1.9217 -1.8930 -1.4562 -1.4031 -0.7044 -0.6657 -0.5976 -0.5912 3.0830 3.1012 3.1245 3.1418 3.4751 3.4861 3.5674 3.5724 5.3095 5.3102 9.8594 9.8614 11.1605 11.1670 11.5705 11.5758 11.7582 11.7756 k = 0.5724 0.3151 0.1598 ( 3026 PWs) bands (ev): -20.6581 -20.6581 -17.6623 -17.6621 -14.0419 -14.0405 -14.0300 -14.0293 -7.4541 -7.4233 -5.6799 -5.6415 -5.4959 -5.4929 -1.9220 -1.8939 -1.4612 -1.4113 -0.6914 -0.6566 -0.5939 -0.5883 3.0826 3.0998 3.1226 3.1363 3.4900 3.4996 3.5702 3.5747 5.3226 5.3233 9.8518 9.8534 11.1892 11.1955 11.5523 11.5560 11.7378 11.7532 k = 0.5644 0.3182 0.1711 ( 3022 PWs) bands (ev): -20.6580 -20.6580 -17.6631 -17.6629 -14.0390 -14.0378 -14.0294 -14.0288 -7.4560 -7.4282 -5.6849 -5.6506 -5.4985 -5.4964 -1.9222 -1.8954 -1.4649 -1.4189 -0.6798 -0.6491 -0.5900 -0.5853 3.0821 3.0982 3.1208 3.1311 3.5037 3.5121 3.5731 3.5769 5.3347 5.3352 9.8447 9.8459 11.2187 11.2247 11.5357 11.5381 11.7157 11.7295 k = 0.5563 0.3213 0.1824 ( 3018 PWs) bands (ev): -20.6579 -20.6579 -17.6638 -17.6636 -14.0364 -14.0353 -14.0289 -14.0284 -7.4575 -7.4328 -5.6892 -5.6590 -5.5009 -5.4995 -1.9223 -1.8975 -1.4674 -1.4258 -0.6696 -0.6432 -0.5857 -0.5821 3.0816 3.0966 3.1189 3.1262 3.5159 3.5230 3.5762 3.5792 5.3455 5.3460 9.8382 9.8391 11.2486 11.2543 11.5208 11.5222 11.6920 11.7047 k = 0.5483 0.3244 0.1937 ( 3020 PWs) bands (ev): -20.6578 -20.6578 -17.6644 -17.6642 -14.0341 -14.0331 -14.0284 -14.0280 -7.4585 -7.4372 -5.6927 -5.6667 -5.5030 -5.5021 -1.9222 -1.8999 -1.4687 -1.4321 -0.6608 -0.6388 -0.5814 -0.5789 3.0811 3.0949 3.1172 3.1220 3.5263 3.5322 3.5795 3.5818 5.3550 5.3554 9.8323 9.8330 11.2786 11.2839 11.5077 11.5090 11.6671 11.6790 k = 0.5402 0.3275 0.2051 ( 3018 PWs) bands (ev): -20.6577 -20.6577 -17.6649 -17.6648 -14.0321 -14.0313 -14.0280 -14.0277 -7.4591 -7.4412 -5.6954 -5.6737 -5.5048 -5.5042 -1.9219 -1.9026 -1.4691 -1.4379 -0.6535 -0.6356 -0.5773 -0.5757 3.0808 3.0929 3.1156 3.1184 3.5348 3.5395 3.5830 3.5845 5.3632 5.3635 9.8273 9.8277 11.3085 11.3132 11.4966 11.4988 11.6411 11.6524 k = 0.5322 0.3306 0.2164 ( 3012 PWs) bands (ev): -20.6576 -20.6576 -17.6653 -17.6652 -14.0304 -14.0297 -14.0276 -14.0274 -7.4593 -7.4449 -5.6972 -5.6798 -5.5063 -5.5060 -1.9213 -1.9054 -1.4686 -1.4432 -0.6474 -0.6335 -0.5736 -0.5728 3.0806 3.0909 3.1142 3.1157 3.5414 3.5450 3.5866 3.5874 5.3700 5.3702 9.8230 9.8233 11.3374 11.3413 11.4881 11.4918 11.6143 11.6253 k = 0.5241 0.3338 0.2277 ( 3006 PWs) bands (ev): -20.6576 -20.6576 -17.6656 -17.6655 -14.0291 -14.0286 -14.0273 -14.0271 -7.4591 -7.4482 -5.6982 -5.6851 -5.5075 -5.5073 -1.9204 -1.9082 -1.4673 -1.4480 -0.6425 -0.6324 -0.5706 -0.5702 3.0808 3.0888 3.1131 3.1137 3.5462 3.5487 3.5898 3.5902 5.3753 5.3755 9.8196 9.8198 11.3643 11.3671 11.4831 11.4888 11.5872 11.5981 k = 0.5161 0.3369 0.2390 ( 3010 PWs) bands (ev): -20.6575 -20.6575 -17.6659 -17.6658 -14.0282 -14.0278 -14.0270 -14.0269 -7.4584 -7.4511 -5.6983 -5.6896 -5.5083 -5.5083 -1.9192 -1.9109 -1.4654 -1.4524 -0.6387 -0.6321 -0.5684 -0.5683 3.0812 3.0867 3.1122 3.1124 3.5494 3.5510 3.5924 3.5925 5.3791 5.3792 9.8171 9.8173 11.3870 11.3884 11.4834 11.4912 11.5605 11.5712 k = 0.5080 0.3400 0.2503 ( 3016 PWs) bands (ev): -20.6575 -20.6575 -17.6660 -17.6660 -14.0277 -14.0275 -14.0267 -14.0267 -7.4572 -7.4536 -5.6975 -5.6931 -5.5089 -5.5088 -1.9176 -1.9134 -1.4629 -1.4564 -0.6358 -0.6326 -0.5670 -0.5670 3.0821 3.0849 3.1117 3.1117 3.5514 3.5522 3.5941 3.5941 5.3814 5.3815 9.8157 9.8157 11.4022 11.4024 11.4909 11.4998 11.5362 11.5461 k = 0.5000 0.3431 0.2616 ( 3020 PWs) bands (ev): -20.6575 -20.6575 -17.6660 -17.6660 -14.0275 -14.0275 -14.0266 -14.0266 -7.4556 -7.4556 -5.6957 -5.6957 -5.5090 -5.5090 -1.9157 -1.9157 -1.4599 -1.4599 -0.6338 -0.6338 -0.5666 -0.5666 3.0833 3.0833 3.1115 3.1115 3.5523 3.5523 3.5946 3.5946 5.3822 5.3822 9.8152 9.8152 11.4073 11.4073 11.5036 11.5036 11.5272 11.5272 k = 0.5000 0.3431 0.2616 ( 3020 PWs) bands (ev): -20.6575 -20.6575 -17.6660 -17.6660 -14.0275 -14.0275 -14.0266 -14.0266 -7.4556 -7.4556 -5.6957 -5.6957 -5.5090 -5.5090 -1.9157 -1.9157 -1.4599 -1.4599 -0.6338 -0.6338 -0.5666 -0.5666 3.0833 3.0833 3.1115 3.1115 3.5523 3.5523 3.5946 3.5946 5.3822 5.3822 9.8152 9.8152 11.4073 11.4073 11.5036 11.5036 11.5272 11.5272 k = 0.4889 0.3354 0.2558 ( 3023 PWs) bands (ev): -20.6576 -20.6576 -17.6660 -17.6660 -14.0275 -14.0275 -14.0266 -14.0266 -7.4554 -7.4554 -5.6953 -5.6953 -5.5087 -5.5087 -1.9162 -1.9162 -1.4595 -1.4595 -0.6343 -0.6343 -0.5672 -0.5671 3.0827 3.0827 3.1108 3.1109 3.5525 3.5525 3.5946 3.5952 5.3821 5.3821 9.8140 9.8140 11.4061 11.4085 11.5043 11.5043 11.5272 11.5272 k = 0.4778 0.3278 0.2500 ( 3011 PWs) bands (ev): -20.6579 -20.6579 -17.6657 -17.6657 -14.0274 -14.0274 -14.0265 -14.0265 -7.4547 -7.4547 -5.6939 -5.6939 -5.5077 -5.5077 -1.9177 -1.9177 -1.4582 -1.4582 -0.6356 -0.6356 -0.5688 -0.5686 3.0811 3.0811 3.1088 3.1090 3.5532 3.5532 3.5953 3.5964 5.3819 5.3819 9.8105 9.8105 11.4050 11.4098 11.5063 11.5063 11.5273 11.5273 k = 0.4667 0.3202 0.2442 ( 3011 PWs) bands (ev): -20.6584 -20.6584 -17.6653 -17.6653 -14.0274 -14.0274 -14.0265 -14.0265 -7.4535 -7.4535 -5.6917 -5.6917 -5.5061 -5.5060 -1.9202 -1.9202 -1.4562 -1.4562 -0.6380 -0.6380 -0.5716 -0.5713 3.0783 3.0783 3.1055 3.1059 3.5542 3.5542 3.5964 3.5982 5.3815 5.3815 9.8046 9.8046 11.4038 11.4110 11.5097 11.5097 11.5275 11.5275 k = 0.4556 0.3126 0.2384 ( 3017 PWs) bands (ev): -20.6591 -20.6591 -17.6647 -17.6647 -14.0273 -14.0273 -14.0264 -14.0264 -7.4518 -7.4518 -5.6886 -5.6886 -5.5038 -5.5037 -1.9236 -1.9236 -1.4533 -1.4533 -0.6412 -0.6412 -0.5754 -0.5750 3.0746 3.0746 3.1011 3.1016 3.5556 3.5556 3.5981 3.6004 5.3809 5.3809 9.7964 9.7964 11.4027 11.4122 11.5141 11.5141 11.5279 11.5279 k = 0.4444 0.3049 0.2325 ( 3017 PWs) bands (ev): -20.6600 -20.6600 -17.6639 -17.6639 -14.0272 -14.0272 -14.0263 -14.0263 -7.4497 -7.4497 -5.6846 -5.6846 -5.5009 -5.5008 -1.9282 -1.9282 -1.4496 -1.4496 -0.6453 -0.6453 -0.5802 -0.5797 3.0700 3.0700 3.0956 3.0962 3.5572 3.5572 3.6002 3.6030 5.3802 5.3802 9.7859 9.7859 11.4014 11.4133 11.5188 11.5188 11.5296 11.5296 k = 0.4333 0.2973 0.2267 ( 3017 PWs) bands (ev): -20.6610 -20.6610 -17.6630 -17.6630 -14.0271 -14.0271 -14.0262 -14.0261 -7.4471 -7.4471 -5.6798 -5.6798 -5.4973 -5.4972 -1.9337 -1.9337 -1.4450 -1.4450 -0.6503 -0.6503 -0.5861 -0.5855 3.0645 3.0645 3.0893 3.0899 3.5590 3.5590 3.6025 3.6058 5.3794 5.3794 9.7732 9.7732 11.4001 11.4142 11.5215 11.5215 11.5346 11.5346 k = 0.4222 0.2897 0.2209 ( 3020 PWs) bands (ev): -20.6623 -20.6623 -17.6619 -17.6619 -14.0270 -14.0270 -14.0260 -14.0260 -7.4440 -7.4440 -5.6741 -5.6741 -5.4931 -5.4930 -1.9402 -1.9402 -1.4396 -1.4396 -0.6562 -0.6562 -0.5930 -0.5923 3.0584 3.0584 3.0821 3.0828 3.5609 3.5609 3.6051 3.6087 5.3783 5.3783 9.7584 9.7584 11.3986 11.4149 11.5218 11.5218 11.5433 11.5433 k = 0.4111 0.2821 0.2151 ( 3023 PWs) bands (ev): -20.6637 -20.6637 -17.6607 -17.6607 -14.0269 -14.0269 -14.0258 -14.0258 -7.4406 -7.4406 -5.6676 -5.6676 -5.4884 -5.4882 -1.9477 -1.9477 -1.4333 -1.4333 -0.6628 -0.6628 -0.6009 -0.6001 3.0517 3.0517 3.0744 3.0751 3.5627 3.5627 3.6076 3.6117 5.3772 5.3772 9.7415 9.7415 11.3968 11.4153 11.5209 11.5209 11.5545 11.5545 k = 0.4000 0.2745 0.2093 ( 3017 PWs) bands (ev): -20.6653 -20.6653 -17.6593 -17.6593 -14.0267 -14.0267 -14.0256 -14.0256 -7.4367 -7.4367 -5.6603 -5.6603 -5.4830 -5.4829 -1.9562 -1.9562 -1.4261 -1.4261 -0.6703 -0.6703 -0.6097 -0.6088 3.0446 3.0446 3.0661 3.0668 3.5644 3.5644 3.6101 3.6145 5.3759 5.3759 9.7227 9.7227 11.3948 11.4153 11.5192 11.5192 11.5678 11.5678 k = 0.3889 0.2668 0.2035 ( 3011 PWs) bands (ev): -20.6670 -20.6670 -17.6578 -17.6578 -14.0266 -14.0266 -14.0254 -14.0254 -7.4324 -7.4324 -5.6523 -5.6523 -5.4771 -5.4770 -1.9657 -1.9657 -1.4181 -1.4181 -0.6786 -0.6786 -0.6194 -0.6184 3.0371 3.0371 3.0576 3.0582 3.5659 3.5659 3.6123 3.6170 5.3745 5.3745 9.7020 9.7020 11.3923 11.4147 11.5168 11.5168 11.5829 11.5829 k = 0.3778 0.2592 0.1977 ( 3011 PWs) bands (ev): -20.6689 -20.6689 -17.6562 -17.6562 -14.0264 -14.0264 -14.0252 -14.0252 -7.4278 -7.4278 -5.6435 -5.6435 -5.4707 -5.4705 -1.9761 -1.9761 -1.4093 -1.4093 -0.6875 -0.6875 -0.6299 -0.6289 3.0295 3.0295 3.0489 3.0495 3.5670 3.5670 3.6142 3.6192 5.3729 5.3729 9.6796 9.6796 11.3893 11.4136 11.5136 11.5136 11.5997 11.5997 k = 0.3667 0.2516 0.1918 ( 3017 PWs) bands (ev): -20.6709 -20.6709 -17.6544 -17.6544 -14.0262 -14.0262 -14.0250 -14.0249 -7.4228 -7.4228 -5.6340 -5.6340 -5.4637 -5.4635 -1.9874 -1.9874 -1.3996 -1.3996 -0.6972 -0.6972 -0.6413 -0.6402 3.0218 3.0218 3.0401 3.0406 3.5676 3.5676 3.6157 3.6209 5.3713 5.3713 9.6558 9.6558 11.3857 11.4118 11.5096 11.5096 11.6182 11.6182 k = 0.3556 0.2440 0.1860 ( 3017 PWs) bands (ev): -20.6731 -20.6731 -17.6525 -17.6525 -14.0260 -14.0260 -14.0247 -14.0247 -7.4175 -7.4175 -5.6239 -5.6239 -5.4563 -5.4561 -1.9995 -1.9995 -1.3892 -1.3892 -0.7075 -0.7075 -0.6535 -0.6523 3.0142 3.0142 3.0314 3.0318 3.5678 3.5678 3.6166 3.6220 5.3695 5.3695 9.6306 9.6306 11.3816 11.4092 11.5046 11.5046 11.6383 11.6383 k = 0.3444 0.2363 0.1802 ( 3029 PWs) bands (ev): -20.6754 -20.6754 -17.6506 -17.6506 -14.0258 -14.0258 -14.0244 -14.0244 -7.4119 -7.4119 -5.6131 -5.6131 -5.4484 -5.4482 -2.0125 -2.0125 -1.3780 -1.3780 -0.7184 -0.7184 -0.6664 -0.6651 3.0066 3.0066 3.0228 3.0232 3.5674 3.5674 3.6169 3.6224 5.3676 5.3676 9.6042 9.6042 11.3767 11.4057 11.4987 11.4987 11.6596 11.6596 k = 0.3333 0.2287 0.1744 ( 3029 PWs) bands (ev): -20.6778 -20.6778 -17.6485 -17.6485 -14.0255 -14.0255 -14.0241 -14.0241 -7.4060 -7.4060 -5.6018 -5.6018 -5.4401 -5.4399 -2.0262 -2.0262 -1.3661 -1.3661 -0.7299 -0.7299 -0.6799 -0.6786 2.9994 2.9994 3.0146 3.0148 3.5663 3.5663 3.6165 3.6221 5.3657 5.3657 9.5770 9.5770 11.3711 11.4013 11.4917 11.4917 11.6821 11.6821 k = 0.3222 0.2211 0.1686 ( 3035 PWs) bands (ev): -20.6802 -20.6802 -17.6464 -17.6464 -14.0253 -14.0253 -14.0238 -14.0238 -7.3998 -7.3998 -5.5899 -5.5899 -5.4314 -5.4312 -2.0405 -2.0405 -1.3536 -1.3536 -0.7418 -0.7418 -0.6941 -0.6927 2.9925 2.9925 3.0068 3.0069 3.5645 3.5645 3.6154 3.6211 5.3636 5.3636 9.5490 9.5490 11.3647 11.3960 11.4836 11.4836 11.7052 11.7052 k = 0.3111 0.2135 0.1628 ( 3041 PWs) bands (ev): -20.6828 -20.6828 -17.6441 -17.6441 -14.0250 -14.0250 -14.0235 -14.0235 -7.3935 -7.3935 -5.5775 -5.5775 -5.4224 -5.4222 -2.0555 -2.0555 -1.3405 -1.3405 -0.7541 -0.7541 -0.7087 -0.7074 2.9859 2.9859 2.9994 2.9994 3.5620 3.5620 3.6135 3.6192 5.3615 5.3615 9.5204 9.5204 11.3575 11.3897 11.4745 11.4745 11.7282 11.7282 k = 0.3000 0.2058 0.1570 ( 3035 PWs) bands (ev): -20.6854 -20.6854 -17.6419 -17.6419 -14.0248 -14.0248 -14.0232 -14.0232 -7.3869 -7.3869 -5.5647 -5.5647 -5.4131 -5.4129 -2.0710 -2.0710 -1.3269 -1.3269 -0.7669 -0.7669 -0.7239 -0.7225 2.9799 2.9799 2.9925 2.9926 3.5588 3.5588 3.6107 3.6165 5.3594 5.3594 9.4916 9.4916 11.3495 11.3823 11.4643 11.4643 11.7502 11.7502 k = 0.2889 0.1982 0.1512 ( 3026 PWs) bands (ev): -20.6881 -20.6881 -17.6395 -17.6395 -14.0245 -14.0245 -14.0229 -14.0228 -7.3802 -7.3802 -5.5516 -5.5516 -5.4035 -5.4033 -2.0869 -2.0869 -1.3129 -1.3129 -0.7799 -0.7799 -0.7395 -0.7380 2.9744 2.9744 2.9862 2.9864 3.5547 3.5547 3.6071 3.6129 5.3572 5.3572 9.4628 9.4628 11.3408 11.3740 11.4531 11.4531 11.7692 11.7692 k = 0.2778 0.1906 0.1453 ( 3026 PWs) bands (ev): -20.6908 -20.6908 -17.6372 -17.6372 -14.0242 -14.0242 -14.0225 -14.0225 -7.3733 -7.3733 -5.5381 -5.5381 -5.3937 -5.3935 -2.1032 -2.1032 -1.2984 -1.2984 -0.7932 -0.7932 -0.7554 -0.7539 2.9696 2.9696 2.9806 2.9809 3.5499 3.5499 3.6027 3.6084 5.3549 5.3549 9.4340 9.4340 11.3313 11.3648 11.4409 11.4409 11.7819 11.7819 k = 0.2667 0.1830 0.1395 ( 3044 PWs) bands (ev): -20.6936 -20.6936 -17.6348 -17.6348 -14.0240 -14.0240 -14.0222 -14.0221 -7.3664 -7.3664 -5.5243 -5.5243 -5.3837 -5.3835 -2.1198 -2.1198 -1.2837 -1.2837 -0.8067 -0.8067 -0.7715 -0.7701 2.9653 2.9653 2.9757 2.9761 3.5443 3.5443 3.5974 3.6030 5.3527 5.3527 9.4056 9.4056 11.3211 11.3546 11.4278 11.4278 11.7823 11.7823 k = 0.2556 0.1753 0.1337 ( 3050 PWs) bands (ev): -20.6964 -20.6964 -17.6324 -17.6324 -14.0237 -14.0237 -14.0218 -14.0218 -7.3594 -7.3594 -5.5104 -5.5104 -5.3736 -5.3734 -2.1366 -2.1366 -1.2688 -1.2688 -0.8203 -0.8203 -0.7878 -0.7864 2.9617 2.9617 2.9715 2.9720 3.5379 3.5379 3.5912 3.5967 5.3504 5.3504 9.3778 9.3778 11.3102 11.3436 11.4139 11.4139 11.7620 11.7620 k = 0.2444 0.1677 0.1279 ( 3047 PWs) bands (ev): -20.6991 -20.6991 -17.6299 -17.6299 -14.0234 -14.0234 -14.0215 -14.0215 -7.3524 -7.3524 -5.4963 -5.4963 -5.3634 -5.3632 -2.1534 -2.1534 -1.2537 -1.2537 -0.8340 -0.8340 -0.8043 -0.8028 2.9589 2.9589 2.9682 2.9687 3.5307 3.5307 3.5842 3.5896 5.3481 5.3481 9.3508 9.3508 11.2989 11.3319 11.3992 11.3992 11.7158 11.7158 k = 0.2333 0.1601 0.1221 ( 3059 PWs) bands (ev): -20.7019 -20.7019 -17.6276 -17.6276 -14.0231 -14.0231 -14.0212 -14.0211 -7.3454 -7.3454 -5.4821 -5.4821 -5.3532 -5.3530 -2.1703 -2.1703 -1.2386 -1.2386 -0.8476 -0.8476 -0.8207 -0.8193 2.9568 2.9568 2.9656 2.9662 3.5228 3.5228 3.5764 3.5817 5.3458 5.3458 9.3246 9.3246 11.2871 11.3196 11.3839 11.3839 11.6484 11.6484 k = 0.2222 0.1525 0.1163 ( 3077 PWs) bands (ev): -20.7046 -20.7046 -17.6252 -17.6252 -14.0229 -14.0229 -14.0208 -14.0208 -7.3384 -7.3384 -5.4680 -5.4680 -5.3430 -5.3428 -2.1871 -2.1871 -1.2235 -1.2235 -0.8612 -0.8612 -0.8371 -0.8357 2.9554 2.9554 2.9638 2.9646 3.5142 3.5142 3.5679 3.5729 5.3435 5.3435 9.2996 9.2996 11.2749 11.3068 11.3678 11.3678 11.5689 11.5689 k = 0.2111 0.1448 0.1105 ( 3065 PWs) bands (ev): -20.7073 -20.7073 -17.6228 -17.6228 -14.0226 -14.0226 -14.0205 -14.0204 -7.3315 -7.3315 -5.4539 -5.4539 -5.3329 -5.3327 -2.2038 -2.2038 -1.2085 -1.2085 -0.8746 -0.8746 -0.8533 -0.8519 2.9548 2.9548 2.9629 2.9637 3.5050 3.5050 3.5586 3.5635 5.3413 5.3413 9.2758 9.2758 11.2626 11.2936 11.3507 11.3507 11.4847 11.4847 k = 0.2000 0.1372 0.1046 ( 3054 PWs) bands (ev): -20.7100 -20.7100 -17.6205 -17.6205 -14.0223 -14.0223 -14.0202 -14.0201 -7.3247 -7.3247 -5.4399 -5.4399 -5.3229 -5.3227 -2.2202 -2.2202 -1.1936 -1.1936 -0.8878 -0.8878 -0.8694 -0.8680 2.9550 2.9550 2.9628 2.9637 3.4951 3.4951 3.5488 3.5535 5.3391 5.3391 9.2535 9.2535 11.2501 11.2801 11.3304 11.3304 11.4022 11.4022 k = 0.1889 0.1296 0.0988 ( 3054 PWs) bands (ev): -20.7126 -20.7126 -17.6182 -17.6182 -14.0221 -14.0221 -14.0198 -14.0198 -7.3181 -7.3181 -5.4262 -5.4262 -5.3131 -5.3129 -2.2362 -2.2362 -1.1791 -1.1791 -0.9007 -0.9007 -0.8851 -0.8837 2.9559 2.9559 2.9635 2.9644 3.4847 3.4847 3.5383 3.5428 5.3369 5.3369 9.2326 9.2326 11.2377 11.2665 11.2898 11.2898 11.3405 11.3405 k = 0.1778 0.1220 0.0930 ( 3048 PWs) bands (ev): -20.7151 -20.7151 -17.6161 -17.6161 -14.0218 -14.0218 -14.0195 -14.0195 -7.3117 -7.3117 -5.4128 -5.4128 -5.3035 -5.3032 -2.2519 -2.2519 -1.1649 -1.1649 -0.9133 -0.9133 -0.9004 -0.8991 2.9575 2.9575 2.9650 2.9659 3.4739 3.4739 3.5273 3.5316 5.3349 5.3349 9.2133 9.2133 11.2155 11.2155 11.2253 11.2529 11.3145 11.3145 k = 0.1667 0.1144 0.0872 ( 3042 PWs) bands (ev): -20.7175 -20.7175 -17.6139 -17.6139 -14.0216 -14.0216 -14.0192 -14.0192 -7.3054 -7.3054 -5.3997 -5.3997 -5.2941 -5.2939 -2.2671 -2.2671 -1.1511 -1.1511 -0.9255 -0.9255 -0.9153 -0.9140 2.9598 2.9598 2.9672 2.9681 3.4626 3.4626 3.5159 3.5199 5.3329 5.3329 9.1956 9.1956 11.1357 11.1357 11.2132 11.2395 11.2968 11.2968 k = 0.1556 0.1067 0.0814 ( 3039 PWs) bands (ev): -20.7198 -20.7198 -17.6119 -17.6119 -14.0213 -14.0213 -14.0189 -14.0189 -7.2994 -7.2994 -5.3871 -5.3871 -5.2851 -5.2849 -2.2817 -2.2817 -1.1379 -1.1379 -0.9372 -0.9372 -0.9296 -0.9284 2.9627 2.9627 2.9701 2.9710 3.4511 3.4511 3.5041 3.5080 5.3309 5.3309 9.1797 9.1797 11.0575 11.0575 11.2014 11.2263 11.2811 11.2811 k = 0.1444 0.0991 0.0756 ( 3033 PWs) bands (ev): -20.7220 -20.7220 -17.6100 -17.6100 -14.0211 -14.0211 -14.0186 -14.0186 -7.2936 -7.2936 -5.3749 -5.3749 -5.2765 -5.2763 -2.2956 -2.2956 -1.1252 -1.1252 -0.9484 -0.9484 -0.9433 -0.9421 2.9662 2.9662 2.9736 2.9744 3.4393 3.4393 3.4922 3.4958 5.3291 5.3291 9.1655 9.1655 10.9824 10.9824 11.1900 11.2134 11.2663 11.2663 k = 0.1333 0.0915 0.0698 ( 3033 PWs) bands (ev): -20.7241 -20.7241 -17.6081 -17.6081 -14.0209 -14.0209 -14.0183 -14.0183 -7.2882 -7.2882 -5.3633 -5.3633 -5.2682 -5.2680 -2.3089 -2.3089 -1.1131 -1.1131 -0.9590 -0.9590 -0.9563 -0.9552 2.9702 2.9702 2.9776 2.9785 3.4274 3.4274 3.4801 3.4835 5.3274 5.3274 9.1531 9.1531 10.9109 10.9109 11.1792 11.2010 11.2524 11.2524 k = 0.1222 0.0839 0.0639 ( 3039 PWs) bands (ev): -20.7261 -20.7261 -17.6064 -17.6064 -14.0207 -14.0207 -14.0181 -14.0180 -7.2831 -7.2831 -5.3524 -5.3524 -5.2605 -5.2603 -2.3213 -2.3213 -1.1018 -1.1018 -0.9690 -0.9690 -0.9685 -0.9675 2.9747 2.9747 2.9821 2.9830 3.4156 3.4156 3.4681 3.4711 5.3257 5.3257 9.1423 9.1423 10.8436 10.8436 11.1690 11.1892 11.2394 11.2394 k = 0.1111 0.0762 0.0581 ( 3045 PWs) bands (ev): -20.7279 -20.7279 -17.6049 -17.6049 -14.0205 -14.0205 -14.0178 -14.0178 -7.2783 -7.2783 -5.3422 -5.3422 -5.2532 -5.2531 -2.3329 -2.3329 -1.0912 -1.0912 -0.9799 -0.9790 -0.9783 -0.9783 2.9796 2.9796 2.9870 2.9878 3.4039 3.4039 3.4562 3.4590 5.3242 5.3242 9.1331 9.1331 10.7806 10.7806 11.1596 11.1780 11.2273 11.2273 k = 0.1000 0.0686 0.0523 ( 3039 PWs) bands (ev): -20.7296 -20.7296 -17.6034 -17.6034 -14.0203 -14.0203 -14.0176 -14.0176 -7.2739 -7.2739 -5.3327 -5.3327 -5.2465 -5.2464 -2.3436 -2.3436 -1.0814 -1.0814 -0.9905 -0.9896 -0.9869 -0.9869 2.9847 2.9847 2.9921 2.9929 3.3925 3.3925 3.4446 3.4472 5.3228 5.3228 9.1255 9.1255 10.7224 10.7224 11.1508 11.1675 11.2161 11.2161 k = 0.0889 0.0610 0.0465 ( 3042 PWs) bands (ev): -20.7311 -20.7311 -17.6021 -17.6021 -14.0202 -14.0202 -14.0174 -14.0174 -7.2700 -7.2700 -5.3240 -5.3240 -5.2404 -5.2403 -2.3533 -2.3533 -1.0725 -1.0725 -1.0000 -0.9993 -0.9947 -0.9947 2.9899 2.9899 2.9974 2.9981 3.3815 3.3815 3.4335 3.4358 5.3215 5.3215 9.1193 9.1193 10.6692 10.6692 11.1430 11.1579 11.2059 11.2059 k = 0.0778 0.0534 0.0407 ( 3048 PWs) bands (ev): -20.7325 -20.7325 -17.6009 -17.6009 -14.0200 -14.0200 -14.0172 -14.0172 -7.2664 -7.2664 -5.3163 -5.3163 -5.2349 -5.2348 -2.3621 -2.3621 -1.0645 -1.0645 -1.0086 -1.0079 -1.0018 -1.0018 2.9951 2.9951 3.0026 3.0032 3.3711 3.3711 3.4231 3.4251 5.3204 5.3204 9.1143 9.1143 10.6214 10.6214 11.1360 11.1491 11.1968 11.1968 k = 0.0667 0.0457 0.0349 ( 3048 PWs) bands (ev): -20.7337 -20.7337 -17.5999 -17.5999 -14.0199 -14.0199 -14.0171 -14.0171 -7.2633 -7.2633 -5.3094 -5.3094 -5.2301 -5.2300 -2.3697 -2.3697 -1.0574 -1.0574 -1.0161 -1.0156 -1.0080 -1.0080 3.0001 3.0001 3.0077 3.0082 3.3615 3.3615 3.4135 3.4152 5.3194 5.3194 9.1105 9.1105 10.5793 10.5793 11.1300 11.1413 11.1889 11.1889 k = 0.0556 0.0381 0.0291 ( 3048 PWs) bands (ev): -20.7347 -20.7347 -17.5990 -17.5990 -14.0198 -14.0198 -14.0170 -14.0169 -7.2606 -7.2606 -5.3036 -5.3036 -5.2260 -5.2259 -2.3762 -2.3762 -1.0513 -1.0513 -1.0226 -1.0221 -1.0133 -1.0133 3.0048 3.0048 3.0124 3.0129 3.3529 3.3529 3.4049 3.4063 5.3186 5.3186 9.1077 9.1077 10.5430 10.5430 11.1250 11.1345 11.1820 11.1820 k = 0.0444 0.0305 0.0233 ( 3048 PWs) bands (ev): -20.7355 -20.7355 -17.5982 -17.5982 -14.0197 -14.0197 -14.0168 -14.0168 -7.2584 -7.2584 -5.2987 -5.2987 -5.2226 -5.2225 -2.3816 -2.3816 -1.0462 -1.0462 -1.0279 -1.0275 -1.0178 -1.0178 3.0090 3.0090 3.0166 3.0170 3.3456 3.3456 3.3976 3.3987 5.3179 5.3179 9.1057 9.1057 10.5129 10.5129 11.1210 11.1286 11.1764 11.1764 k = 0.0333 0.0229 0.0174 ( 3057 PWs) bands (ev): -20.7362 -20.7362 -17.5977 -17.5977 -14.0196 -14.0196 -14.0168 -14.0168 -7.2567 -7.2567 -5.2949 -5.2949 -5.2199 -5.2198 -2.3859 -2.3859 -1.0420 -1.0420 -1.0320 -1.0317 -1.0215 -1.0215 3.0125 3.0125 3.0201 3.0203 3.3396 3.3396 3.3916 3.3925 5.3173 5.3173 9.1043 9.1043 10.4893 10.4893 11.1181 11.1238 11.1720 11.1720 k = 0.0222 0.0152 0.0116 ( 3057 PWs) bands (ev): -20.7366 -20.7366 -17.5973 -17.5973 -14.0196 -14.0196 -14.0167 -14.0167 -7.2554 -7.2554 -5.2922 -5.2922 -5.2180 -5.2179 -2.3889 -2.3889 -1.0388 -1.0388 -1.0350 -1.0348 -1.0244 -1.0244 3.0151 3.0151 3.0227 3.0229 3.3351 3.3351 3.3873 3.3879 5.3169 5.3169 9.1034 9.1034 10.4722 10.4722 11.1163 11.1201 11.1688 11.1688 k = 0.0111 0.0076 0.0058 ( 3045 PWs) bands (ev): -20.7369 -20.7369 -17.5970 -17.5970 -14.0196 -14.0196 -14.0167 -14.0167 -7.2547 -7.2547 -5.2905 -5.2905 -5.2168 -5.2168 -2.3907 -2.3907 -1.0367 -1.0367 -1.0367 -1.0366 -1.0263 -1.0263 3.0168 3.0168 3.0244 3.0245 3.3324 3.3324 3.3847 3.3850 5.3167 5.3167 9.1029 9.1029 10.4619 10.4619 11.1156 11.1175 11.1669 11.1669 k = 0.0000 0.0000 0.0000 ( 3045 PWs) bands (ev): -20.7370 -20.7370 -17.5969 -17.5969 -14.0195 -14.0195 -14.0166 -14.0166 -7.2544 -7.2544 -5.2900 -5.2900 -5.2164 -5.2164 -2.3913 -2.3913 -1.0373 -1.0373 -1.0359 -1.0359 -1.0270 -1.0270 3.0173 3.0173 3.0250 3.0250 3.3315 3.3315 3.3840 3.3840 5.3166 5.3166 9.1028 9.1028 10.4585 10.4585 11.1160 11.1160 11.1663 11.1663 k = 0.0000 0.0000 0.0000 ( 3045 PWs) bands (ev): -20.7370 -20.7370 -17.5969 -17.5969 -14.0195 -14.0195 -14.0166 -14.0166 -7.2544 -7.2544 -5.2900 -5.2900 -5.2164 -5.2164 -2.3913 -2.3913 -1.0373 -1.0373 -1.0359 -1.0359 -1.0270 -1.0270 3.0173 3.0173 3.0250 3.0250 3.3315 3.3315 3.3840 3.3840 5.3166 5.3166 9.1028 9.1028 10.4585 10.4585 11.1160 11.1160 11.1663 11.1663 k = 0.0082-0.0032-0.0116 ( 3045 PWs) bands (ev): -20.7369 -20.7369 -17.5970 -17.5970 -14.0196 -14.0195 -14.0167 -14.0167 -7.2569 -7.2523 -5.2953 -5.2855 -5.2165 -5.2165 -2.3936 -2.3869 -1.0451 -1.0441 -1.0333 -1.0320 -1.0238 -1.0212 3.0169 3.0186 3.0254 3.0254 3.3301 3.3314 3.3831 3.3832 5.3153 5.3154 9.1048 9.1060 10.4561 10.4607 11.1173 11.1174 11.1655 11.1699 k = 0.0165-0.0064-0.0232 ( 3045 PWs) bands (ev): -20.7367 -20.7367 -17.5974 -17.5974 -14.0197 -14.0195 -14.0167 -14.0167 -7.2596 -7.2504 -5.3014 -5.2820 -5.2167 -5.2166 -2.3936 -2.3802 -1.0545 -1.0531 -1.0312 -1.0302 -1.0154 -1.0127 3.0173 3.0203 3.0266 3.0270 3.3270 3.3296 3.3808 3.3810 5.3114 5.3117 9.1122 9.1146 10.4538 10.4627 11.1213 11.1214 11.1675 11.1764 k = 0.0247-0.0095-0.0347 ( 3045 PWs) bands (ev): -20.7363 -20.7363 -17.5980 -17.5979 -14.0198 -14.0195 -14.0168 -14.0168 -7.2625 -7.2489 -5.3082 -5.2793 -5.2171 -5.2170 -2.3914 -2.3714 -1.0641 -1.0626 -1.0285 -1.0276 -1.0066 -1.0037 3.0184 3.0222 3.0286 3.0299 3.3218 3.3260 3.3773 3.3778 5.3052 5.3055 9.1249 9.1285 10.4513 10.4646 11.1279 11.1282 11.1725 11.1855 k = 0.0329-0.0127-0.0463 ( 3051 PWs) bands (ev): -20.7357 -20.7357 -17.5987 -17.5987 -14.0200 -14.0195 -14.0170 -14.0168 -7.2656 -7.2477 -5.3155 -5.2776 -5.2177 -5.2175 -2.3869 -2.3605 -1.0738 -1.0722 -1.0249 -1.0240 -0.9978 -0.9948 3.0201 3.0242 3.0314 3.0343 3.3142 3.3201 3.3732 3.3742 5.2965 5.2969 9.1429 9.1476 10.4488 10.4662 11.1371 11.1378 11.1803 11.1973 k = 0.0412-0.0159-0.0579 ( 3057 PWs) bands (ev): -20.7350 -20.7350 -17.5998 -17.5997 -14.0202 -14.0195 -14.0173 -14.0169 -7.2689 -7.2469 -5.3234 -5.2767 -5.2186 -5.2182 -2.3803 -2.3477 -1.0834 -1.0818 -1.0203 -1.0194 -0.9893 -0.9861 3.0222 3.0260 3.0351 3.0400 3.3040 3.3116 3.3692 3.3707 5.2855 5.2860 9.1659 9.1719 10.4462 10.4675 11.1486 11.1501 11.1911 11.2117 k = 0.0494-0.0191-0.0695 ( 3055 PWs) bands (ev): -20.7342 -20.7342 -17.6009 -17.6009 -14.0205 -14.0196 -14.0176 -14.0169 -7.2723 -7.2464 -5.3315 -5.2767 -5.2197 -5.2192 -2.3715 -2.3330 -1.0930 -1.0914 -1.0148 -1.0137 -0.9811 -0.9775 3.0244 3.0277 3.0397 3.0468 3.2911 3.3004 3.3655 3.3677 5.2723 5.2730 9.1940 9.2011 10.4435 10.4685 11.1625 11.1652 11.2047 11.2287 k = 0.0577-0.0222-0.0810 ( 3053 PWs) bands (ev): -20.7331 -20.7331 -17.6023 -17.6022 -14.0209 -14.0196 -14.0181 -14.0170 -7.2758 -7.2463 -5.3399 -5.2773 -5.2212 -5.2206 -2.3607 -2.3165 -1.1024 -1.1009 -1.0084 -1.0071 -0.9732 -0.9693 3.0263 3.0291 3.0451 3.0546 3.2759 3.2869 3.3624 3.3652 5.2571 5.2579 9.2269 9.2352 10.4407 10.4690 11.1786 11.1831 11.2211 11.2480 k = 0.0659-0.0254-0.0926 ( 3049 PWs) bands (ev): -20.7320 -20.7320 -17.6039 -17.6038 -14.0214 -14.0196 -14.0186 -14.0170 -7.2794 -7.2466 -5.3485 -5.2786 -5.2232 -5.2224 -2.3479 -2.2984 -1.1118 -1.1102 -1.0010 -0.9996 -0.9656 -0.9614 3.0274 3.0298 3.0513 3.0632 3.2591 3.2717 3.3598 3.3633 5.2400 5.2408 9.2646 9.2741 10.4379 10.4692 11.1966 11.2038 11.2401 11.2698 k = 0.0741-0.0286-0.1042 ( 3047 PWs) bands (ev): -20.7307 -20.7307 -17.6056 -17.6055 -14.0220 -14.0196 -14.0191 -14.0170 -7.2830 -7.2472 -5.3571 -5.2804 -5.2256 -5.2245 -2.3333 -2.2788 -1.1209 -1.1194 -0.9927 -0.9911 -0.9584 -0.9538 3.0269 3.0294 3.0581 3.0726 3.2417 3.2559 3.3577 3.3618 5.2212 5.2221 9.3068 9.3174 10.4349 10.4690 11.2163 11.2272 11.2615 11.2939 k = 0.0824-0.0318-0.1158 ( 3047 PWs) bands (ev): -20.7293 -20.7293 -17.6075 -17.6074 -14.0227 -14.0202 -14.0193 -14.0170 -7.2867 -7.2482 -5.3656 -5.2826 -5.2286 -5.2270 -2.3170 -2.2578 -1.1298 -1.1284 -0.9836 -0.9818 -0.9516 -0.9467 3.0239 3.0272 3.0654 3.0825 3.2249 3.2406 3.3558 3.3606 5.2008 5.2018 9.3533 9.3651 10.4320 10.4684 11.2375 11.2532 11.2850 11.3203 k = 0.0906-0.0349-0.1273 ( 3045 PWs) bands (ev): -20.7278 -20.7278 -17.6096 -17.6094 -14.0235 -14.0211 -14.0192 -14.0169 -7.2903 -7.2496 -5.3739 -5.2852 -5.2323 -5.2298 -2.2991 -2.2357 -1.1384 -1.1370 -0.9739 -0.9717 -0.9452 -0.9399 3.0176 3.0221 3.0729 3.0927 3.2101 3.2270 3.3543 3.3598 5.1791 5.1802 9.4039 9.4168 10.4290 10.4676 11.2599 11.2817 11.3104 11.3488 k = 0.0988-0.0381-0.1389 ( 3043 PWs) bands (ev): -20.7262 -20.7262 -17.6117 -17.6115 -14.0245 -14.0221 -14.0190 -14.0168 -7.2938 -7.2514 -5.3820 -5.2881 -5.2367 -5.2329 -2.2798 -2.2126 -1.1466 -1.1454 -0.9637 -0.9608 -0.9391 -0.9334 3.0071 3.0127 3.0806 3.1032 3.1988 3.2165 3.3530 3.3594 5.1563 5.1574 9.4582 9.4724 10.4262 10.4667 11.2832 11.3123 11.3373 11.3795 k = 0.1071-0.0413-0.1505 ( 3047 PWs) bands (ev): -20.7244 -20.7244 -17.6139 -17.6138 -14.0256 -14.0233 -14.0189 -14.0167 -7.2973 -7.2534 -5.3898 -5.2912 -5.2416 -5.2364 -2.2593 -2.1887 -1.1546 -1.1535 -0.9536 -0.9492 -0.9331 -0.9268 2.9920 2.9984 3.0882 3.1136 3.1920 3.2098 3.3520 3.3594 5.1325 5.1336 9.5160 9.5314 10.4236 10.4658 11.3069 11.3447 11.3656 11.4123 k = 0.1153-0.0445-0.1621 ( 3043 PWs) bands (ev): -20.7226 -20.7226 -17.6162 -17.6161 -14.0268 -14.0247 -14.0186 -14.0165 -7.3006 -7.2558 -5.3972 -5.2945 -5.2472 -5.2402 -2.2377 -2.1642 -1.1621 -1.1612 -0.9447 -0.9370 -0.9273 -0.9194 2.9724 2.9792 3.0959 3.1239 3.1897 3.2070 3.3514 3.3598 5.1080 5.1091 9.5770 9.5936 10.4214 10.4651 11.3307 11.3777 11.3953 11.4470 k = 0.1236-0.0477-0.1737 ( 3037 PWs) bands (ev): -20.7207 -20.7207 -17.6186 -17.6184 -14.0282 -14.0262 -14.0183 -14.0164 -7.3038 -7.2585 -5.4041 -5.2979 -5.2533 -5.2443 -2.2153 -2.1393 -1.1692 -1.1684 -0.9379 -0.9254 -0.9208 -0.9097 2.9491 2.9560 3.1035 3.1339 3.1910 3.2077 3.3512 3.3609 5.0829 5.0841 9.6406 9.6586 10.4197 10.4649 11.3543 11.4095 11.4277 11.4834 k = 0.1318-0.0508-0.1852 ( 3041 PWs) bands (ev): -20.7187 -20.7187 -17.6210 -17.6209 -14.0297 -14.0278 -14.0180 -14.0162 -7.3068 -7.2615 -5.4105 -5.3015 -5.2600 -5.2488 -2.1921 -2.1141 -1.1758 -1.1753 -0.9334 -0.9198 -0.9088 -0.8977 2.9229 2.9298 3.1109 3.1436 3.1950 3.2112 3.3516 3.3628 5.0576 5.0588 9.7064 9.7258 10.4190 10.4655 11.3771 11.4383 11.4633 11.5212 k = 0.1400-0.0540-0.1968 ( 3045 PWs) bands (ev): -20.7167 -20.7167 -17.6235 -17.6233 -14.0314 -14.0296 -14.0177 -14.0160 -7.3096 -7.2648 -5.4164 -5.3052 -5.2671 -5.2535 -2.1685 -2.0889 -1.1820 -1.1816 -0.9305 -0.9168 -0.8946 -0.8839 2.8949 2.9018 3.1182 3.1528 3.2004 3.2164 3.3528 3.3655 5.0321 5.0333 9.7738 9.7947 10.4195 10.4673 11.3987 11.4641 11.5011 11.5598 k = 0.1483-0.0572-0.2084 ( 3039 PWs) bands (ev): -20.7147 -20.7146 -17.6259 -17.6257 -14.0332 -14.0316 -14.0174 -14.0157 -7.3122 -7.2682 -5.4216 -5.3090 -5.2746 -5.2586 -2.1445 -2.0639 -1.1878 -1.1872 -0.9289 -0.9149 -0.8797 -0.8689 2.8659 2.8728 3.1254 3.1617 3.2064 3.2227 3.3549 3.3693 5.0067 5.0079 9.8419 9.8643 10.4219 10.4709 11.4186 11.4869 11.5399 11.5986 k = 0.1565-0.0604-0.2200 ( 3031 PWs) bands (ev): -20.7126 -20.7125 -17.6283 -17.6281 -14.0352 -14.0337 -14.0171 -14.0155 -7.3146 -7.2719 -5.4262 -5.3128 -5.2824 -5.2638 -2.1205 -2.0392 -1.1932 -1.1922 -0.9284 -0.9141 -0.8642 -0.8531 2.8367 2.8437 3.1322 3.1701 3.2124 3.2293 3.3582 3.3744 4.9817 4.9827 9.9098 9.9336 10.4269 10.4771 11.4363 11.5063 11.5787 11.6368 k = 0.1647-0.0635-0.2315 ( 3041 PWs) bands (ev): -20.7104 -20.7104 -17.6307 -17.6305 -14.0373 -14.0359 -14.0167 -14.0153 -7.3168 -7.2757 -5.4301 -5.3166 -5.2904 -5.2693 -2.0966 -2.0151 -1.1981 -1.1966 -0.9289 -0.9143 -0.8485 -0.8367 2.8080 2.8149 3.1386 3.1779 3.2178 3.2357 3.3627 3.3807 4.9570 4.9580 9.9759 10.0009 10.4359 10.4868 11.4514 11.5215 11.6167 11.6735 k = 0.1730-0.0667-0.2431 ( 3039 PWs) bands (ev): -20.7083 -20.7083 -17.6330 -17.6328 -14.0395 -14.0383 -14.0164 -14.0151 -7.3187 -7.2797 -5.4333 -5.3205 -5.2986 -5.2751 -2.0730 -1.9918 -1.2024 -1.2003 -0.9304 -0.9155 -0.8324 -0.8198 2.7802 2.7870 3.1445 3.1851 3.2225 3.2416 3.3686 3.3883 4.9331 4.9340 10.0386 10.0641 10.4507 10.5017 11.4633 11.5319 11.6534 11.7076 k = 0.1812-0.0699-0.2547 ( 3041 PWs) bands (ev): -20.7061 -20.7061 -17.6352 -17.6350 -14.0418 -14.0408 -14.0161 -14.0149 -7.3203 -7.2838 -5.4359 -5.3245 -5.3068 -5.2809 -2.0499 -1.9693 -1.2062 -1.2033 -0.9328 -0.9177 -0.8161 -0.8027 2.7538 2.7605 3.1498 3.1913 3.2266 3.2467 3.3758 3.3970 4.9100 4.9108 10.0956 10.1202 10.4738 10.5234 11.4717 11.5372 11.6880 11.7379 k = 0.1895-0.0731-0.2663 ( 3041 PWs) bands (ev): -20.7040 -20.7040 -17.6373 -17.6371 -14.0443 -14.0434 -14.0158 -14.0147 -7.3217 -7.2879 -5.4377 -5.3285 -5.3149 -5.2870 -2.0275 -1.9480 -1.2096 -1.2058 -0.9361 -0.9210 -0.7998 -0.7853 2.7292 2.7357 3.1543 3.1962 3.2302 3.2511 3.3841 3.4067 4.8880 4.8887 10.1445 10.1665 10.5075 10.5538 11.4766 11.5374 11.7198 11.7640 k = 0.1977-0.0762-0.2779 ( 3037 PWs) bands (ev): -20.7019 -20.7019 -17.6393 -17.6392 -14.0469 -14.0462 -14.0156 -14.0146 -7.3229 -7.2921 -5.4389 -5.3329 -5.3226 -5.2931 -2.0059 -1.9279 -1.2124 -1.2076 -0.9403 -0.9253 -0.7836 -0.7680 2.7068 2.7131 3.1580 3.1995 3.2338 3.2548 3.3935 3.4171 4.8671 4.8677 10.1837 10.2016 10.5526 10.5941 11.4779 11.5329 11.7484 11.7858 k = 0.2059-0.0794-0.2894 ( 3037 PWs) bands (ev): -20.6998 -20.6998 -17.6412 -17.6410 -14.0495 -14.0490 -14.0154 -14.0145 -7.3238 -7.2963 -5.4393 -5.3380 -5.3295 -5.2994 -1.9853 -1.9092 -1.2147 -1.2088 -0.9452 -0.9306 -0.7675 -0.7507 2.6869 2.6929 3.1607 3.2009 3.2376 3.2579 3.4035 3.4280 4.8475 4.8480 10.2128 10.2263 10.6078 10.6439 11.4759 11.5245 11.7734 11.8043 k = 0.2142-0.0826-0.3010 ( 3041 PWs) bands (ev): -20.6978 -20.6978 -17.6430 -17.6428 -14.0523 -14.0519 -14.0152 -14.0145 -7.3244 -7.3004 -5.4391 -5.3441 -5.3350 -5.3057 -1.9658 -1.8919 -1.2166 -1.2095 -0.9509 -0.9368 -0.7517 -0.7336 2.6696 2.6753 3.1624 3.2005 3.2418 3.2605 3.4139 3.4389 4.8294 4.8299 10.2324 10.2434 10.6700 10.7014 11.4710 11.5135 11.7946 11.8207 k = 0.2224-0.0858-0.3126 ( 3043 PWs) bands (ev): -20.6958 -20.6957 -17.6446 -17.6444 -14.0552 -14.0549 -14.0152 -14.0145 -7.3249 -7.3044 -5.4383 -5.3510 -5.3395 -5.3120 -1.9476 -1.8763 -1.2180 -1.2097 -0.9573 -0.9439 -0.7363 -0.7169 2.6552 2.6607 3.1631 3.1986 3.2461 3.2629 3.4245 3.4499 4.8128 4.8134 10.2445 10.2551 10.7361 10.7643 11.4637 11.5007 11.8126 11.8361 k = 0.2306-0.0889-0.3242 ( 3041 PWs) bands (ev): -20.6938 -20.6938 -17.6460 -17.6458 -14.0582 -14.0578 -14.0152 -14.0147 -7.3251 -7.3083 -5.4370 -5.3581 -5.3434 -5.3182 -1.9309 -1.8624 -1.2191 -1.2095 -0.9641 -0.9516 -0.7214 -0.7007 2.6438 2.6492 3.1629 3.1955 3.2504 3.2651 3.4349 3.4604 4.7980 4.7986 10.2511 10.2628 10.8036 10.8300 11.4545 11.4871 11.8283 11.8512 k = 0.2389-0.0921-0.3357 ( 3037 PWs) bands (ev): -20.6919 -20.6919 -17.6473 -17.6471 -14.0613 -14.0607 -14.0153 -14.0149 -7.3252 -7.3120 -5.4351 -5.3651 -5.3470 -5.3244 -1.9156 -1.8502 -1.2199 -1.2090 -0.9714 -0.9600 -0.7072 -0.6851 2.6355 2.6410 3.1619 3.1915 3.2544 3.2670 3.4450 3.4705 4.7849 4.7857 10.2540 10.2672 10.8703 10.8964 11.4439 11.4734 11.8432 11.8661 k = 0.2471-0.0953-0.3473 ( 3045 PWs) bands (ev): -20.6901 -20.6901 -17.6484 -17.6482 -14.0645 -14.0637 -14.0155 -14.0152 -7.3252 -7.3155 -5.4327 -5.3717 -5.3504 -5.3305 -1.9020 -1.8399 -1.2204 -1.2083 -0.9790 -0.9686 -0.6937 -0.6703 2.6304 2.6361 3.1600 3.1868 3.2581 3.2688 3.4545 3.4799 4.7736 4.7746 10.2544 10.2687 10.9348 10.9615 11.4325 11.4600 11.8588 11.8810 k = 0.2553-0.0985-0.3589 ( 3043 PWs) bands (ev): -20.6884 -20.6883 -17.6493 -17.6491 -14.0677 -14.0666 -14.0158 -14.0156 -7.3254 -7.3183 -5.4299 -5.3780 -5.3537 -5.3363 -1.8902 -1.8314 -1.2208 -1.2075 -0.9868 -0.9773 -0.6811 -0.6563 2.6283 2.6346 3.1576 3.1815 3.2614 3.2703 3.4634 3.4884 4.7643 4.7655 10.2527 10.2678 10.9960 11.0240 11.4206 11.4474 11.8762 11.8963 k = 0.2636-0.1017-0.3705 ( 3045 PWs) bands (ev): -20.6867 -20.6867 -17.6500 -17.6498 -14.0708 -14.0695 -14.0162 -14.0161 -7.3263 -7.3202 -5.4269 -5.3838 -5.3568 -5.3417 -1.8802 -1.8249 -1.2209 -1.2067 -0.9947 -0.9857 -0.6693 -0.6433 2.6293 2.6364 3.1546 3.1760 3.2642 3.2716 3.4715 3.4960 4.7569 4.7584 10.2494 10.2649 11.0531 11.0826 11.4089 11.4355 11.8961 11.9127 k = 0.2718-0.1048-0.3820 ( 3045 PWs) bands (ev): -20.6851 -20.6851 -17.6506 -17.6503 -14.0740 -14.0725 -14.0168 -14.0166 -7.3282 -7.3206 -5.4236 -5.3891 -5.3600 -5.3467 -1.8721 -1.8204 -1.2210 -1.2060 -1.0028 -0.9934 -0.6587 -0.6314 2.6334 2.6414 3.1513 3.1703 3.2666 3.2727 3.4787 3.5025 4.7516 4.7533 10.2444 10.2601 11.1054 11.1363 11.3976 11.4244 11.9191 11.9307 k = 0.2801-0.1080-0.3936 ( 3039 PWs) bands (ev): -20.6836 -20.6836 -17.6509 -17.6506 -14.0771 -14.0753 -14.0176 -14.0173 -7.3305 -7.3203 -5.4204 -5.3938 -5.3632 -5.3509 -1.8661 -1.8178 -1.2209 -1.2056 -1.0107 -1.0004 -0.6491 -0.6207 2.6403 2.6495 3.1478 3.1645 3.2685 3.2737 3.4849 3.5079 4.7482 4.7502 10.2380 10.2534 11.1528 11.1843 11.3870 11.4142 11.9451 11.9507 k = 0.2883-0.1112-0.4052 ( 3039 PWs) bands (ev): -20.6822 -20.6822 -17.6511 -17.6508 -14.0801 -14.0782 -14.0185 -14.0181 -7.3329 -7.3195 -5.4172 -5.3981 -5.3667 -5.3541 -1.8622 -1.8172 -1.2206 -1.2054 -1.0182 -1.0064 -0.6406 -0.6112 2.6499 2.6604 3.1442 3.1588 3.2699 3.2744 3.4901 3.5121 4.7468 4.7490 10.2302 10.2451 11.1955 11.2258 11.3776 11.4053 11.9712 11.9759 k = 0.2965-0.1144-0.4168 ( 3035 PWs) bands (ev): -20.6809 -20.6809 -17.6511 -17.6508 -14.0831 -14.0809 -14.0195 -14.0190 -7.3351 -7.3186 -5.4143 -5.4018 -5.3704 -5.3561 -1.8606 -1.8186 -1.2201 -1.2055 -1.0250 -1.0114 -0.6334 -0.6031 2.6620 2.6739 3.1407 3.1534 3.2708 3.2752 3.4943 3.5150 4.7473 4.7498 10.2209 10.2352 11.2339 11.2594 11.3695 11.3990 11.9950 12.0077 k = 0.3048-0.1175-0.4284 ( 3041 PWs) bands (ev): -20.6796 -20.6796 -17.6509 -17.6506 -14.0860 -14.0836 -14.0207 -14.0200 -7.3371 -7.3176 -5.4119 -5.4050 -5.3743 -5.3568 -1.8611 -1.8219 -1.2194 -1.2057 -1.0308 -1.0156 -0.6275 -0.5963 2.6763 2.6897 3.1374 3.1483 3.2712 3.2759 3.4973 3.5166 4.7497 4.7524 10.2102 10.2237 11.2685 11.2827 11.3623 11.3982 12.0197 12.0420 k = 0.3130-0.1207-0.4399 ( 3041 PWs) bands (ev): -20.6785 -20.6785 -17.6506 -17.6503 -14.0888 -14.0861 -14.0220 -14.0212 -7.3388 -7.3165 -5.4101 -5.4078 -5.3781 -5.3563 -1.8640 -1.8271 -1.2183 -1.2060 -1.0357 -1.0190 -0.6228 -0.5909 2.6925 2.7073 3.1344 3.1438 3.2714 3.2767 3.4993 3.5170 4.7539 4.7567 10.1982 10.2107 11.2923 11.3012 11.3545 11.4070 12.0446 12.0778 k = 0.3212-0.1239-0.4515 ( 3041 PWs) bands (ev): -20.6774 -20.6774 -17.6501 -17.6498 -14.0914 -14.0886 -14.0234 -14.0225 -7.3402 -7.3153 -5.4108 -5.4084 -5.3817 -5.3547 -1.8692 -1.8340 -1.2168 -1.2061 -1.0394 -1.0215 -0.6194 -0.5869 2.7102 2.7266 3.1316 3.1400 3.2714 3.2776 3.5001 3.5161 4.7598 4.7628 10.1850 10.1963 11.2927 11.3268 11.3483 11.4250 12.0687 12.1141 k = 0.3295-0.1271-0.4631 ( 3037 PWs) bands (ev): -20.6765 -20.6765 -17.6494 -17.6492 -14.0939 -14.0909 -14.0249 -14.0239 -7.3414 -7.3142 -5.4131 -5.4073 -5.3850 -5.3522 -1.8765 -1.8427 -1.2148 -1.2058 -1.0421 -1.0233 -0.6173 -0.5844 2.7291 2.7469 3.1293 3.1372 3.2713 3.2788 3.4999 3.5140 4.7672 4.7704 10.1705 10.1807 11.2861 11.3265 11.3656 11.4482 12.0903 12.1501 k = 0.3377-0.1302-0.4747 ( 3031 PWs) bands (ev): -20.6756 -20.6756 -17.6487 -17.6484 -14.0963 -14.0931 -14.0266 -14.0254 -7.3423 -7.3131 -5.4155 -5.4063 -5.3880 -5.3489 -1.8858 -1.8529 -1.2124 -1.2046 -1.0438 -1.0245 -0.6165 -0.5832 2.7488 2.7679 3.1274 3.1353 3.2713 3.2802 3.4988 3.5107 4.7761 4.7794 10.1550 10.1640 11.2753 11.3132 11.3935 11.4741 12.1075 12.1841 k = 0.3460-0.1334-0.4862 ( 3031 PWs) bands (ev): -20.6748 -20.6748 -17.6478 -17.6476 -14.0985 -14.0951 -14.0284 -14.0271 -7.3428 -7.3121 -5.4180 -5.4053 -5.3907 -5.3451 -1.8970 -1.8646 -1.2097 -1.2022 -1.0446 -1.0252 -0.6169 -0.5835 2.7688 2.7892 3.1262 3.1345 3.2715 3.2821 3.4967 3.5062 4.7863 4.7898 10.1386 10.1465 11.2616 11.2970 11.4228 11.5017 12.1186 12.2047 k = 0.3542-0.1366-0.4978 ( 3029 PWs) bands (ev): -20.6741 -20.6741 -17.6469 -17.6466 -14.1006 -14.0970 -14.0303 -14.0288 -7.3431 -7.3112 -5.4204 -5.4042 -5.3929 -5.3410 -1.9097 -1.8777 -1.2066 -1.1985 -1.0447 -1.0254 -0.6186 -0.5851 2.7888 2.8102 3.1256 3.1348 3.2719 3.2845 3.4937 3.5007 4.7977 4.8012 10.1215 10.1282 11.2455 11.2785 11.4531 11.5309 12.1241 12.1973 k = 0.3624-0.1398-0.5094 ( 3033 PWs) bands (ev): -20.6735 -20.6734 -17.6458 -17.6456 -14.1024 -14.0988 -14.0323 -14.0307 -7.3432 -7.3103 -5.4228 -5.4035 -5.3941 -5.3367 -1.9237 -1.8919 -1.2031 -1.1934 -1.0442 -1.0253 -0.6215 -0.5880 2.8084 2.8305 3.1260 3.1360 3.2727 3.2877 3.4899 3.4943 4.8101 4.8136 10.1038 10.1095 11.2272 11.2581 11.4845 11.5615 12.1260 12.1895 k = 0.3707-0.1430-0.5210 ( 3031 PWs) bands (ev): -20.6729 -20.6729 -17.6447 -17.6445 -14.1041 -14.1003 -14.0343 -14.0327 -7.3429 -7.3096 -5.4252 -5.4038 -5.3937 -5.3324 -1.9386 -1.9071 -1.1987 -1.1873 -1.0432 -1.0249 -0.6255 -0.5922 2.8272 2.8497 3.1272 3.1382 3.2740 3.2918 3.4848 3.4877 4.8233 4.8268 10.0858 10.0905 11.2070 11.2359 11.5173 11.5939 12.1268 12.1839 k = 0.3789-0.1461-0.5325 ( 3033 PWs) bands (ev): -20.6724 -20.6724 -17.6436 -17.6433 -14.1056 -14.1017 -14.0365 -14.0347 -7.3424 -7.3090 -5.4274 -5.4052 -5.3917 -5.3283 -1.9542 -1.9230 -1.1935 -1.1803 -1.0418 -1.0244 -0.6305 -0.5976 2.8450 2.8675 3.1295 3.1413 3.2757 3.2967 3.4775 3.4822 4.8372 4.8406 10.0676 10.0715 11.1853 11.2122 11.5516 11.6279 12.1279 12.1806 k = 0.3871-0.1493-0.5441 ( 3028 PWs) bands (ev): -20.6719 -20.6719 -17.6424 -17.6422 -14.1068 -14.1030 -14.0387 -14.0367 -7.3417 -7.3085 -5.4294 -5.4071 -5.3886 -5.3245 -1.9701 -1.9394 -1.1873 -1.1725 -1.0400 -1.0236 -0.6364 -0.6040 2.8616 2.8836 3.1325 3.1451 3.2778 3.3026 3.4690 3.4773 4.8515 4.8549 10.0496 10.0526 11.1623 11.1872 11.5873 11.6637 12.1301 12.1795 k = 0.3954-0.1525-0.5557 ( 3026 PWs) bands (ev): -20.6716 -20.6716 -17.6412 -17.6410 -14.1079 -14.1040 -14.0409 -14.0389 -7.3407 -7.3082 -5.4313 -5.4092 -5.3848 -5.3210 -1.9860 -1.9561 -1.1803 -1.1642 -1.0381 -1.0228 -0.6432 -0.6114 2.8767 2.8978 3.1364 3.1496 3.2801 3.3094 3.4599 3.4725 4.8660 4.8693 10.0318 10.0341 11.1385 11.1615 11.6245 11.7012 12.1335 12.1803 k = 0.6046 0.1906-0.2941 ( 3026 PWs) bands (ev): -20.6716 -20.6716 -17.6412 -17.6410 -14.1079 -14.1040 -14.0409 -14.0389 -7.3407 -7.3082 -5.4313 -5.4092 -5.3848 -5.3210 -1.9860 -1.9561 -1.1803 -1.1642 -1.0381 -1.0228 -0.6432 -0.6114 2.8767 2.8978 3.1364 3.1496 3.2801 3.3094 3.4599 3.4725 4.8660 4.8693 10.0318 10.0341 11.1385 11.1615 11.6245 11.7012 12.1335 12.1803 k = 0.5966 0.2023-0.2941 ( 3032 PWs) bands (ev): -20.6712 -20.6712 -17.6401 -17.6399 -14.1088 -14.1049 -14.0430 -14.0410 -7.3396 -7.3081 -5.4329 -5.4113 -5.3806 -5.3179 -2.0014 -1.9725 -1.1727 -1.1557 -1.0359 -1.0219 -0.6505 -0.6195 2.8900 2.9099 3.1409 3.1545 3.2824 3.3164 3.4509 3.4681 4.8803 4.8834 10.0148 10.0165 11.1149 11.1360 11.6620 11.7393 12.1379 12.1826 k = 0.5885 0.2140-0.2941 ( 3034 PWs) bands (ev): -20.6710 -20.6710 -17.6390 -17.6388 -14.1095 -14.1057 -14.0451 -14.0431 -7.3383 -7.3081 -5.4342 -5.4135 -5.3760 -5.3153 -2.0162 -1.9886 -1.1646 -1.1469 -1.0336 -1.0208 -0.6583 -0.6283 2.9019 2.9203 3.1458 3.1600 3.2844 3.3234 3.4423 3.4643 4.8944 4.8974 9.9985 9.9997 11.0913 11.1107 11.7006 11.7787 12.1433 12.1863 k = 0.5805 0.2258-0.2941 ( 3036 PWs) bands (ev): -20.6707 -20.6707 -17.6379 -17.6377 -14.1100 -14.1063 -14.0472 -14.0451 -7.3369 -7.3083 -5.4353 -5.4156 -5.3712 -5.3132 -2.0303 -2.0043 -1.1559 -1.1381 -1.0311 -1.0196 -0.6665 -0.6377 2.9124 2.9291 3.1512 3.1659 3.2857 3.3297 3.4347 3.4612 4.9082 4.9110 9.9830 9.9838 11.0683 11.0859 11.7401 11.8191 12.1493 12.1911 k = 0.5724 0.2375-0.2941 ( 3038 PWs) bands (ev): -20.6705 -20.6705 -17.6368 -17.6367 -14.1104 -14.1068 -14.0492 -14.0471 -7.3353 -7.3087 -5.4361 -5.4177 -5.3661 -5.3116 -2.0435 -2.0193 -1.1471 -1.1294 -1.0285 -1.0183 -0.6749 -0.6474 2.9216 2.9364 3.1570 3.1722 3.2861 3.3342 3.4289 3.4590 4.9214 4.9240 9.9684 9.9689 11.0462 11.0620 11.7800 11.8602 12.1557 12.1970 k = 0.5644 0.2492-0.2941 ( 3030 PWs) bands (ev): -20.6704 -20.6704 -17.6359 -17.6357 -14.1106 -14.1072 -14.0511 -14.0491 -7.3336 -7.3093 -5.4367 -5.4197 -5.3610 -5.3106 -2.0556 -2.0335 -1.1382 -1.1212 -1.0257 -1.0169 -0.6832 -0.6574 2.9295 2.9425 3.1632 3.1789 3.2854 3.3359 3.4258 3.4577 4.9339 4.9362 9.9549 9.9552 11.0255 11.0395 11.8201 11.9013 12.1623 12.2037 k = 0.5563 0.2610-0.2941 ( 3028 PWs) bands (ev): -20.6703 -20.6703 -17.6350 -17.6348 -14.1106 -14.1075 -14.0529 -14.0509 -7.3319 -7.3100 -5.4370 -5.4217 -5.3557 -5.3101 -2.0665 -2.0466 -1.1295 -1.1136 -1.0229 -1.0152 -0.6913 -0.6674 2.9362 2.9474 3.1697 3.1860 3.2834 3.3339 3.4259 3.4573 4.9455 4.9475 9.9426 9.9428 11.0064 11.0187 11.8598 11.9417 12.1692 12.2115 k = 0.5483 0.2727-0.2941 ( 3030 PWs) bands (ev): -20.6701 -20.6701 -17.6342 -17.6341 -14.1106 -14.1077 -14.0544 -14.0527 -7.3300 -7.3108 -5.4371 -5.4237 -5.3505 -5.3103 -2.0760 -2.0585 -1.1213 -1.1068 -1.0200 -1.0134 -0.6988 -0.6773 2.9420 2.9513 3.1765 3.1935 3.2801 3.3287 3.4287 3.4576 4.9559 4.9577 9.9317 9.9319 10.9894 10.9999 11.8986 11.9802 12.1766 12.2202 k = 0.5402 0.2844-0.2941 ( 3026 PWs) bands (ev): -20.6701 -20.6701 -17.6335 -17.6334 -14.1104 -14.1079 -14.0558 -14.0542 -7.3282 -7.3119 -5.4370 -5.4255 -5.3453 -5.3110 -2.0839 -2.0691 -1.1137 -1.1011 -1.0172 -1.0115 -0.7055 -0.6866 2.9467 2.9543 3.1836 3.2011 3.2760 3.3209 3.4333 3.4582 4.9651 4.9666 9.9222 9.9224 10.9746 10.9834 11.9356 12.0149 12.1855 12.2299 k = 0.5322 0.2961-0.2941 ( 3030 PWs) bands (ev): -20.6700 -20.6700 -17.6329 -17.6328 -14.1102 -14.1081 -14.0569 -14.0556 -7.3263 -7.3130 -5.4366 -5.4273 -5.3403 -5.3123 -2.0903 -2.0783 -1.1070 -1.0965 -1.0145 -1.0097 -0.7111 -0.6953 2.9506 2.9566 3.1909 3.2086 3.2715 3.3115 3.4387 3.4588 4.9729 4.9741 9.9144 9.9146 10.9624 10.9694 11.9701 12.0433 12.1973 12.2406 k = 0.5241 0.3079-0.2941 ( 3022 PWs) bands (ev): -20.6699 -20.6699 -17.6324 -17.6324 -14.1099 -14.1083 -14.0578 -14.0567 -7.3244 -7.3144 -5.4360 -5.4289 -5.3355 -5.3141 -2.0950 -2.0858 -1.1013 -1.0932 -1.0119 -1.0081 -0.7152 -0.7030 2.9537 2.9581 3.1984 3.2153 3.2676 3.3014 3.4441 3.4592 4.9791 4.9800 9.9082 9.9084 10.9528 10.9581 12.0011 12.0629 12.2131 12.2519 k = 0.5161 0.3196-0.2941 ( 3022 PWs) bands (ev): -20.6699 -20.6699 -17.6321 -17.6321 -14.1096 -14.1085 -14.0584 -14.0576 -7.3226 -7.3158 -5.4353 -5.4305 -5.3309 -5.3166 -2.0979 -2.0917 -1.0967 -1.0913 -1.0097 -1.0070 -0.7178 -0.7093 2.9561 2.9590 3.2056 3.2199 3.2656 3.2911 3.4489 3.4590 4.9836 4.9842 9.9037 9.9039 10.9462 10.9497 12.0277 12.0723 12.2321 12.2622 k = 0.5080 0.3313-0.2941 ( 3016 PWs) bands (ev): -20.6699 -20.6699 -17.6319 -17.6319 -14.1093 -14.1087 -14.0586 -14.0583 -7.3208 -7.3174 -5.4343 -5.4319 -5.3267 -5.3195 -2.0990 -2.0959 -1.0934 -1.0907 -1.0080 -1.0066 -0.7185 -0.7142 2.9577 2.9592 3.2124 3.2208 3.2673 3.2813 3.4529 3.4579 4.9864 4.9868 9.9011 9.9011 10.9425 10.9443 12.0489 12.0722 12.2510 12.2681 k = 0.5000 0.3431-0.2941 ( 3016 PWs) bands (ev): -20.6699 -20.6699 -17.6318 -17.6318 -14.1090 -14.1090 -14.0586 -14.0586 -7.3190 -7.3190 -5.4332 -5.4332 -5.3229 -5.3229 -2.0984 -2.0984 -1.0914 -1.0914 -1.0069 -1.0069 -0.7173 -0.7173 2.9588 2.9588 3.2178 3.2178 3.2730 3.2730 3.4560 3.4560 4.9875 4.9875 9.9002 9.9002 10.9419 10.9419 12.0640 12.0640 12.2645 12.2645 k = 0.5000 0.3431-0.2941 ( 3016 PWs) bands (ev): -20.6699 -20.6699 -17.6318 -17.6318 -14.1090 -14.1090 -14.0586 -14.0586 -7.3190 -7.3190 -5.4332 -5.4332 -5.3229 -5.3229 -2.0984 -2.0984 -1.0914 -1.0914 -1.0069 -1.0069 -0.7173 -0.7173 2.9588 2.9588 3.2178 3.2178 3.2730 3.2730 3.4560 3.4560 4.9875 4.9875 9.9002 9.9002 10.9419 10.9419 12.0640 12.0640 12.2645 12.2645 k = 0.5052 0.3467-0.2810 ( 3016 PWs) bands (ev): -20.6699 -20.6699 -17.6319 -17.6319 -14.1090 -14.1089 -14.0585 -14.0585 -7.3210 -7.3175 -5.4359 -5.4309 -5.3238 -5.3229 -2.0983 -2.0972 -1.0923 -1.0913 -1.0074 -1.0060 -0.7170 -0.7169 2.9580 2.9594 3.2178 3.2191 3.2725 3.2727 3.4560 3.4566 4.9877 4.9878 9.9004 9.9007 10.9394 10.9434 12.0608 12.0657 12.2612 12.2657 k = 0.5105 0.3502-0.2679 ( 3021 PWs) bands (ev): -20.6698 -20.6698 -17.6321 -17.6320 -14.1089 -14.1086 -14.0584 -14.0584 -7.3232 -7.3163 -5.4391 -5.4291 -5.3258 -5.3239 -2.0968 -2.0947 -1.0941 -1.0923 -1.0075 -1.0046 -0.7160 -0.7159 2.9570 2.9599 3.2189 3.2216 3.2713 3.2716 3.4567 3.4579 4.9886 4.9887 9.9012 9.9018 10.9362 10.9439 12.0558 12.0657 12.2560 12.2646 k = 0.5157 0.3538-0.2549 ( 3031 PWs) bands (ev): -20.6696 -20.6696 -17.6324 -17.6323 -14.1087 -14.1082 -14.0581 -14.0581 -7.3259 -7.3155 -5.4427 -5.4276 -5.3287 -5.3259 -2.0941 -2.0910 -1.0965 -1.0945 -1.0074 -1.0024 -0.7145 -0.7143 2.9559 2.9603 3.2211 3.2249 3.2695 3.2700 3.4581 3.4599 4.9900 4.9901 9.9026 9.9036 10.9321 10.9435 12.0491 12.0641 12.2489 12.2612 k = 0.5209 0.3574-0.2418 ( 3031 PWs) bands (ev): -20.6694 -20.6694 -17.6328 -17.6327 -14.1083 -14.1077 -14.0577 -14.0577 -7.3289 -7.3151 -5.4468 -5.4266 -5.3327 -5.3287 -2.0901 -2.0860 -1.0996 -1.0980 -1.0069 -0.9993 -0.7123 -0.7121 2.9548 2.9607 3.2240 3.2289 3.2674 3.2681 3.4601 3.4624 4.9919 4.9922 9.9047 9.9061 10.9273 10.9422 12.0405 12.0607 12.2401 12.2555 k = 0.5262 0.3610-0.2287 ( 3033 PWs) bands (ev): -20.6691 -20.6691 -17.6333 -17.6332 -14.1078 -14.1070 -14.0572 -14.0572 -7.3322 -7.3151 -5.4513 -5.4260 -5.3376 -5.3323 -2.0849 -2.0800 -1.1034 -1.1028 -1.0062 -0.9953 -0.7095 -0.7093 2.9537 2.9613 3.2270 3.2326 3.2655 3.2666 3.4627 3.4655 4.9944 4.9948 9.9074 9.9091 10.9220 10.9399 12.0301 12.0555 12.2296 12.2475 k = 0.5314 0.3646-0.2156 ( 3033 PWs) bands (ev): -20.6688 -20.6688 -17.6340 -17.6339 -14.1071 -14.1063 -14.0566 -14.0566 -7.3358 -7.3155 -5.4564 -5.4257 -5.3433 -5.3366 -2.0786 -2.0729 -1.1091 -1.1080 -1.0050 -0.9903 -0.7062 -0.7060 2.9529 2.9622 3.2292 3.2348 3.2646 3.2666 3.4658 3.4690 4.9975 4.9979 9.9105 9.9126 10.9161 10.9368 12.0179 12.0485 12.2176 12.2373 k = 0.5366 0.3682-0.2025 ( 3033 PWs) bands (ev): -20.6684 -20.6684 -17.6347 -17.6346 -14.1064 -14.1054 -14.0559 -14.0559 -7.3397 -7.3162 -5.4619 -5.4259 -5.3499 -5.3415 -2.0713 -2.0649 -1.1167 -1.1133 -1.0032 -0.9844 -0.7023 -0.7022 2.9524 2.9635 3.2293 3.2344 3.2659 3.2692 3.4693 3.4729 5.0011 5.0016 9.9142 9.9167 10.9099 10.9329 12.0043 12.0397 12.2040 12.2250 k = 0.5418 0.3718-0.1895 ( 3027 PWs) bands (ev): -20.6680 -20.6680 -17.6355 -17.6354 -14.1055 -14.1044 -14.0551 -14.0551 -7.3438 -7.3173 -5.4679 -5.4264 -5.3573 -5.3469 -2.0631 -2.0561 -1.1255 -1.1194 -1.0009 -0.9775 -0.6980 -0.6979 2.9524 2.9653 3.2269 3.2311 3.2698 3.2745 3.4732 3.4771 5.0053 5.0058 9.9183 9.9212 10.9036 10.9283 11.9896 12.0293 12.1889 12.2108 k = 0.5471 0.3754-0.1764 ( 3031 PWs) bands (ev): -20.6676 -20.6676 -17.6364 -17.6363 -14.1045 -14.1032 -14.0543 -14.0542 -7.3481 -7.3187 -5.4743 -5.4273 -5.3652 -5.3528 -2.0541 -2.0467 -1.1356 -1.1265 -0.9978 -0.9697 -0.6933 -0.6932 2.9529 2.9678 3.2224 3.2259 3.2757 3.2814 3.4774 3.4816 5.0100 5.0105 9.9227 9.9261 10.8972 10.9232 11.9741 12.0176 12.1726 12.1950 k = 0.5523 0.3790-0.1633 ( 3031 PWs) bands (ev): -20.6671 -20.6671 -17.6374 -17.6372 -14.1034 -14.1020 -14.0533 -14.0532 -7.3526 -7.3204 -5.4812 -5.4287 -5.3736 -5.3589 -2.0443 -2.0367 -1.1466 -1.1343 -0.9939 -0.9612 -0.6882 -0.6882 2.9541 2.9710 3.2164 3.2193 3.2828 3.2893 3.4819 3.4863 5.0151 5.0158 9.9273 9.9312 10.8910 10.9179 11.9582 12.0049 12.1550 12.1776 k = 0.5575 0.3825-0.1502 ( 3033 PWs) bands (ev): -20.6666 -20.6666 -17.6385 -17.6383 -14.1021 -14.1006 -14.0522 -14.0522 -7.3573 -7.3225 -5.4886 -5.4306 -5.3822 -5.3652 -2.0341 -2.0264 -1.1587 -1.1430 -0.9893 -0.9520 -0.6829 -0.6828 2.9560 2.9750 3.2094 3.2119 3.2906 3.2975 3.4866 3.4911 5.0208 5.0215 9.9320 9.9365 10.8852 10.9125 11.9423 11.9914 12.1364 12.1590 k = 0.5628 0.3861-0.1371 ( 3030 PWs) bands (ev): -20.6661 -20.6661 -17.6396 -17.6393 -14.1008 -14.0992 -14.0511 -14.0511 -7.3621 -7.3248 -5.4964 -5.4332 -5.3909 -5.3716 -2.0234 -2.0158 -1.1715 -1.1525 -0.9837 -0.9420 -0.6775 -0.6772 2.9587 2.9799 3.2017 3.2038 3.2988 3.3058 3.4915 3.4961 5.0270 5.0277 9.9368 9.9417 10.8800 10.9072 11.9267 11.9775 12.1169 12.1394 k = 0.5680 0.3897-0.1240 ( 3034 PWs) bands (ev): -20.6655 -20.6655 -17.6407 -17.6405 -14.0993 -14.0976 -14.0499 -14.0499 -7.3670 -7.3274 -5.5045 -5.4367 -5.3991 -5.3780 -2.0125 -2.0052 -1.1851 -1.1627 -0.9774 -0.9316 -0.6718 -0.6713 2.9623 2.9856 3.1935 3.1951 3.3070 3.3139 3.4965 3.5012 5.0336 5.0343 9.9414 9.9468 10.8757 10.9024 11.9116 11.9634 12.0967 12.1188 k = 0.5732 0.3933-0.1110 ( 3032 PWs) bands (ev): -20.6650 -20.6650 -17.6419 -17.6416 -14.0978 -14.0960 -14.0487 -14.0486 -7.3720 -7.3302 -5.5129 -5.4415 -5.4065 -5.3843 -2.0014 -1.9946 -1.1993 -1.1736 -0.9702 -0.9206 -0.6661 -0.6654 2.9668 2.9923 3.1848 3.1861 3.3151 3.3217 3.5017 3.5064 5.0406 5.0414 9.9457 9.9517 10.8724 10.8983 11.8971 11.9494 12.0759 12.0975 k = 0.5785 0.3969-0.0979 ( 3028 PWs) bands (ev): -20.6645 -20.6645 -17.6431 -17.6428 -14.0961 -14.0943 -14.0474 -14.0473 -7.3769 -7.3332 -5.5216 -5.4477 -5.4127 -5.3904 -1.9903 -1.9842 -1.2139 -1.1850 -0.9623 -0.9092 -0.6604 -0.6595 2.9721 2.9999 3.1758 3.1768 3.3229 3.3290 3.5069 3.5116 5.0481 5.0490 9.9495 9.9560 10.8704 10.8951 11.8834 11.9357 12.0548 12.0756 k = 0.5837 0.4005-0.0848 ( 3029 PWs) bands (ev): -20.6640 -20.6640 -17.6443 -17.6440 -14.0944 -14.0925 -14.0460 -14.0460 -7.3819 -7.3363 -5.5305 -5.4555 -5.4176 -5.3963 -1.9794 -1.9741 -1.2289 -1.1968 -0.9536 -0.8974 -0.6547 -0.6536 2.9783 3.0084 3.1666 3.1672 3.3303 3.3357 3.5122 3.5168 5.0560 5.0569 9.9528 9.9598 10.8698 10.8932 11.8706 11.9223 12.0333 12.0534 k = 0.5889 0.4041-0.0717 ( 3027 PWs) bands (ev): -20.6635 -20.6635 -17.6455 -17.6452 -14.0926 -14.0906 -14.0447 -14.0446 -7.3868 -7.3396 -5.5396 -5.4644 -5.4214 -5.4019 -1.9687 -1.9645 -1.2441 -1.2090 -0.9443 -0.8854 -0.6492 -0.6478 2.9853 3.0178 3.1572 3.1573 3.3372 3.3417 3.5175 3.5221 5.0643 5.0652 9.9553 9.9627 10.8708 10.8927 11.8588 11.9095 12.0118 12.0309 k = 0.5942 0.4077-0.0586 ( 3026 PWs) bands (ev): -20.6631 -20.6631 -17.6467 -17.6464 -14.0907 -14.0886 -14.0432 -14.0432 -7.3915 -7.3430 -5.5486 -5.4740 -5.4244 -5.4072 -1.9584 -1.9554 -1.2594 -1.2214 -0.9345 -0.8732 -0.6439 -0.6422 2.9930 3.0280 3.1474 3.1477 3.3436 3.3471 3.5228 3.5273 5.0729 5.0738 9.9569 9.9648 10.8736 10.8938 11.8478 11.8973 11.9902 12.0084 k = 0.5994 0.4113-0.0456 ( 3026 PWs) bands (ev): -20.6627 -20.6627 -17.6478 -17.6475 -14.0887 -14.0866 -14.0418 -14.0418 -7.3962 -7.3465 -5.5576 -5.4839 -5.4268 -5.4122 -1.9487 -1.9470 -1.2746 -1.2339 -0.9241 -0.8609 -0.6389 -0.6368 3.0014 3.0388 3.1373 3.1381 3.3494 3.3516 3.5282 3.5324 5.0818 5.0828 9.9576 9.9657 10.8781 10.8967 11.8378 11.8858 11.9689 11.9860 k = 0.6046 0.4148-0.0325 ( 3032 PWs) bands (ev): -20.6624 -20.6624 -17.6489 -17.6487 -14.0867 -14.0845 -14.0404 -14.0403 -7.4007 -7.3499 -5.5664 -5.4940 -5.4289 -5.4168 -1.9396 -1.9394 -1.2897 -1.2465 -0.9134 -0.8487 -0.6342 -0.6318 3.0103 3.0503 3.1271 3.1286 3.3547 3.3555 3.5335 3.5375 5.0911 5.0921 9.9571 9.9654 10.8845 10.9014 11.8287 11.8748 11.9478 11.9639 k = 0.6046 0.4148-0.0325 ( 3032 PWs) bands (ev): -20.6624 -20.6624 -17.6489 -17.6487 -14.0867 -14.0845 -14.0404 -14.0403 -7.4007 -7.3499 -5.5664 -5.4940 -5.4289 -5.4168 -1.9396 -1.9394 -1.2897 -1.2465 -0.9134 -0.8487 -0.6342 -0.6318 3.0103 3.0503 3.1271 3.1286 3.3547 3.3555 3.5335 3.5375 5.0911 5.0921 9.9571 9.9654 10.8845 10.9014 11.8287 11.8748 11.9478 11.9639 k = 0.5999 0.4116-0.0191 ( 3026 PWs) bands (ev): -20.6618 -20.6618 -17.6499 -17.6497 -14.0839 -14.0818 -14.0395 -14.0395 -7.4058 -7.3549 -5.5765 -5.5042 -5.4353 -5.4240 -1.9361 -1.9335 -1.3075 -1.2609 -0.8974 -0.8327 -0.6307 -0.6280 3.0276 3.0721 3.1240 3.1267 3.3542 3.3576 3.5378 3.5415 5.1099 5.1109 9.9514 9.9595 10.8971 10.9125 11.8281 11.8696 11.9186 11.9357 k = 0.5951 0.4083-0.0057 ( 3022 PWs) bands (ev): -20.6613 -20.6613 -17.6510 -17.6507 -14.0808 -14.0788 -14.0387 -14.0386 -7.4109 -7.3601 -5.5865 -5.5150 -5.4416 -5.4312 -1.9331 -1.9275 -1.3251 -1.2756 -0.8804 -0.8163 -0.6274 -0.6243 3.0431 3.0922 3.1211 3.1254 3.3542 3.3616 3.5418 3.5452 5.1290 5.1300 9.9448 9.9526 10.9120 10.9261 11.8235 11.8571 11.8924 11.9135 k = 0.5904 0.4051 0.0076 ( 3024 PWs) bands (ev): -20.6609 -20.6609 -17.6520 -17.6517 -14.0776 -14.0756 -14.0378 -14.0378 -7.4159 -7.3654 -5.5965 -5.5262 -5.4477 -5.4382 -1.9305 -1.9216 -1.3425 -1.2904 -0.8627 -0.7998 -0.6244 -0.6209 3.0564 3.1095 3.1191 3.1248 3.3559 3.3671 3.5456 3.5487 5.1483 5.1493 9.9375 9.9449 10.9290 10.9419 11.8110 11.8350 11.8730 11.8997 k = 0.5856 0.4018 0.0210 ( 3018 PWs) bands (ev): -20.6605 -20.6605 -17.6531 -17.6528 -14.0742 -14.0722 -14.0369 -14.0369 -7.4207 -7.3710 -5.6062 -5.5377 -5.4536 -5.4451 -1.9282 -1.9160 -1.3593 -1.3049 -0.8445 -0.7831 -0.6214 -0.6175 3.0670 3.1148 3.1251 3.1264 3.3600 3.3743 3.5491 3.5519 5.1675 5.1685 9.9297 9.9366 10.9480 10.9597 11.7895 11.8067 11.8612 11.8908 k = 0.5808 0.3985 0.0344 ( 3012 PWs) bands (ev): -20.6601 -20.6601 -17.6542 -17.6539 -14.0706 -14.0687 -14.0361 -14.0360 -7.4254 -7.3767 -5.6158 -5.5494 -5.4592 -5.4517 -1.9263 -1.9107 -1.3754 -1.3192 -0.8261 -0.7666 -0.6186 -0.6143 3.0747 3.1130 3.1261 3.1378 3.3669 3.3834 3.5523 3.5548 5.1866 5.1876 9.9214 9.9278 10.9687 10.9795 11.7628 11.7761 11.8534 11.8827 k = 0.5761 0.3953 0.0477 ( 3014 PWs) bands (ev): -20.6597 -20.6597 -17.6553 -17.6550 -14.0670 -14.0652 -14.0352 -14.0352 -7.4298 -7.3825 -5.6251 -5.5613 -5.4646 -5.4581 -1.9247 -1.9060 -1.3906 -1.3330 -0.8076 -0.7503 -0.6159 -0.6111 3.0799 3.1109 3.1275 3.1459 3.3766 3.3943 3.5553 3.5575 5.2055 5.2064 9.9129 9.9186 10.9911 11.0010 11.7343 11.7452 11.8461 11.8738 k = 0.5713 0.3920 0.0611 ( 3016 PWs) bands (ev): -20.6594 -20.6594 -17.6563 -17.6561 -14.0633 -14.0615 -14.0344 -14.0343 -7.4341 -7.3883 -5.6342 -5.5732 -5.4697 -5.4642 -1.9236 -1.9019 -1.4047 -1.3462 -0.7893 -0.7344 -0.6132 -0.6080 3.0829 3.1090 3.1289 3.1506 3.3891 3.4068 3.5581 3.5600 5.2240 5.2249 9.9041 9.9093 11.0149 11.0242 11.7055 11.7148 11.8375 11.8631 k = 0.5666 0.3887 0.0745 ( 3018 PWs) bands (ev): -20.6591 -20.6591 -17.6574 -17.6571 -14.0596 -14.0579 -14.0335 -14.0335 -7.4381 -7.3942 -5.6428 -5.5850 -5.4746 -5.4700 -1.9227 -1.8984 -1.4175 -1.3587 -0.7713 -0.7191 -0.6105 -0.6050 3.0845 3.1073 3.1297 3.1523 3.4037 3.4207 3.5608 3.5624 5.2419 5.2428 9.8953 9.8998 11.0401 11.0487 11.6775 11.6854 11.8271 11.8505 k = 0.5618 0.3855 0.0878 ( 3024 PWs) bands (ev): -20.6589 -20.6589 -17.6585 -17.6582 -14.0559 -14.0543 -14.0327 -14.0327 -7.4419 -7.4000 -5.6511 -5.5966 -5.4792 -5.4754 -1.9222 -1.8958 -1.4290 -1.3704 -0.7540 -0.7046 -0.6078 -0.6020 3.0851 3.1056 3.1298 3.1516 3.4198 3.4356 3.5632 3.5646 5.2593 5.2601 9.8865 9.8903 11.0665 11.0746 11.6505 11.6572 11.8145 11.8358 k = 0.5571 0.3822 0.1012 ( 3021 PWs) bands (ev): -20.6587 -20.6586 -17.6595 -17.6592 -14.0523 -14.0508 -14.0320 -14.0319 -7.4453 -7.4057 -5.6589 -5.6080 -5.4834 -5.4804 -1.9219 -1.8940 -1.4391 -1.3814 -0.7373 -0.6911 -0.6049 -0.5990 3.0851 3.1041 3.1292 3.1491 3.4368 3.4510 3.5656 3.5667 5.2759 5.2766 9.8778 9.8810 11.0940 11.1016 11.6248 11.6304 11.7998 11.8190 k = 0.5523 0.3790 0.1146 ( 3017 PWs) bands (ev): -20.6585 -20.6584 -17.6604 -17.6602 -14.0488 -14.0474 -14.0312 -14.0312 -7.4485 -7.4114 -5.6661 -5.6190 -5.4874 -5.4850 -1.9218 -1.8931 -1.4476 -1.3916 -0.7216 -0.6787 -0.6019 -0.5959 3.0847 3.1026 3.1280 3.1453 3.4539 3.4665 3.5679 3.5687 5.2916 5.2923 9.8693 9.8719 11.1225 11.1297 11.6008 11.6054 11.7829 11.8003 k = 0.5476 0.3757 0.1279 ( 3013 PWs) bands (ev): -20.6583 -20.6583 -17.6613 -17.6611 -14.0455 -14.0442 -14.0306 -14.0305 -7.4512 -7.4169 -5.6728 -5.6295 -5.4910 -5.4892 -1.9219 -1.8930 -1.4546 -1.4009 -0.7070 -0.6677 -0.5985 -0.5928 3.0841 3.1012 3.1262 3.1407 3.4706 3.4816 3.5702 3.5707 5.3064 5.3070 9.8610 9.8632 11.1517 11.1586 11.5786 11.5821 11.7639 11.7797 k = 0.5428 0.3724 0.1413 ( 3015 PWs) bands (ev): -20.6581 -20.6581 -17.6622 -17.6620 -14.0423 -14.0411 -14.0299 -14.0299 -7.4536 -7.4222 -5.6787 -5.6395 -5.4944 -5.4930 -1.9220 -1.8937 -1.4601 -1.4096 -0.6937 -0.6582 -0.5948 -0.5895 3.0834 3.0998 3.1242 3.1358 3.4864 3.4960 3.5725 3.5728 5.3200 5.3206 9.8532 9.8549 11.1817 11.1883 11.5583 11.5609 11.7430 11.7575 k = 0.5380 0.3692 0.1547 ( 3017 PWs) bands (ev): -20.6580 -20.6580 -17.6630 -17.6628 -14.0394 -14.0383 -14.0293 -14.0293 -7.4556 -7.4273 -5.6840 -5.6490 -5.4974 -5.4964 -1.9222 -1.8951 -1.4642 -1.4175 -0.6816 -0.6503 -0.5908 -0.5862 3.0826 3.0983 3.1220 3.1309 3.5010 3.5092 3.5750 3.5750 5.3326 5.3331 9.8459 9.8472 11.2123 11.2185 11.5401 11.5417 11.7204 11.7338 k = 0.5333 0.3659 0.1680 ( 3016 PWs) bands (ev): -20.6579 -20.6579 -17.6637 -17.6635 -14.0367 -14.0357 -14.0288 -14.0287 -7.4572 -7.4321 -5.6885 -5.6577 -5.5001 -5.4994 -1.9223 -1.8971 -1.4670 -1.4247 -0.6711 -0.6440 -0.5864 -0.5828 3.0819 3.0968 3.1199 3.1262 3.5139 3.5209 3.5775 3.5776 5.3438 5.3443 9.8392 9.8401 11.2432 11.2490 11.5242 11.5246 11.6962 11.7088 k = 0.5285 0.3626 0.1814 ( 3014 PWs) bands (ev): -20.6578 -20.6578 -17.6643 -17.6641 -14.0343 -14.0335 -14.0283 -14.0283 -7.4584 -7.4366 -5.6922 -5.6657 -5.5024 -5.5020 -1.9222 -1.8995 -1.4686 -1.4312 -0.6619 -0.6393 -0.5820 -0.5794 3.0813 3.0950 3.1179 3.1220 3.5250 3.5308 3.5802 3.5805 5.3538 5.3542 9.8331 9.8338 11.2742 11.2796 11.5100 11.5107 11.6707 11.6826 k = 0.5238 0.3594 0.1948 ( 3015 PWs) bands (ev): -20.6577 -20.6577 -17.6648 -17.6647 -14.0322 -14.0315 -14.0279 -14.0279 -7.4591 -7.4408 -5.6951 -5.6729 -5.5044 -5.5042 -1.9219 -1.9022 -1.4691 -1.4372 -0.6542 -0.6359 -0.5778 -0.5761 3.0808 3.0931 3.1160 3.1185 3.5340 3.5386 3.5833 3.5836 5.3623 5.3626 9.8278 9.8283 11.3049 11.3097 11.4979 11.4999 11.6442 11.6556 k = 0.5190 0.3561 0.2081 ( 3009 PWs) bands (ev): -20.6576 -20.6576 -17.6653 -17.6652 -14.0305 -14.0299 -14.0276 -14.0275 -7.4593 -7.4446 -5.6971 -5.6793 -5.5061 -5.5059 -1.9214 -1.9051 -1.4687 -1.4427 -0.6479 -0.6337 -0.5740 -0.5730 3.0806 3.0911 3.1145 3.1157 3.5409 3.5445 3.5866 3.5868 5.3694 5.3697 9.8234 9.8237 11.3347 11.3387 11.4888 11.4923 11.6168 11.6279 k = 0.5143 0.3529 0.2215 ( 3011 PWs) bands (ev): -20.6576 -20.6576 -17.6656 -17.6655 -14.0291 -14.0287 -14.0273 -14.0272 -7.4591 -7.4480 -5.6982 -5.6848 -5.5074 -5.5073 -1.9205 -1.9080 -1.4675 -1.4477 -0.6428 -0.6325 -0.5708 -0.5704 3.0807 3.0889 3.1132 3.1138 3.5459 3.5485 3.5898 3.5898 5.3749 5.3752 9.8198 9.8200 11.3625 11.3654 11.4834 11.4888 11.5891 11.6000 k = 0.5095 0.3496 0.2349 ( 3012 PWs) bands (ev): -20.6575 -20.6575 -17.6659 -17.6658 -14.0282 -14.0279 -14.0270 -14.0269 -7.4584 -7.4510 -5.6983 -5.6894 -5.5083 -5.5083 -1.9193 -1.9108 -1.4655 -1.4522 -0.6388 -0.6321 -0.5685 -0.5684 3.0812 3.0868 3.1123 3.1125 3.5493 3.5510 3.5924 3.5924 5.3789 5.3791 9.8172 9.8173 11.3861 11.3875 11.4832 11.4909 11.5618 11.5725 k = 0.5048 0.3463 0.2482 ( 3016 PWs) bands (ev): -20.6575 -20.6575 -17.6660 -17.6660 -14.0277 -14.0275 -14.0267 -14.0267 -7.4573 -7.4535 -5.6975 -5.6930 -5.5088 -5.5088 -1.9176 -1.9134 -1.4630 -1.4563 -0.6359 -0.6325 -0.5671 -0.5670 3.0821 3.0849 3.1117 3.1117 3.5514 3.5522 3.5940 3.5941 5.3814 5.3814 9.8157 9.8157 11.4019 11.4022 11.4906 11.4995 11.5367 11.5467 k = 0.5000 0.3431 0.2616 ( 3020 PWs) bands (ev): -20.6575 -20.6575 -17.6660 -17.6660 -14.0275 -14.0275 -14.0266 -14.0266 -7.4556 -7.4556 -5.6957 -5.6957 -5.5090 -5.5090 -1.9157 -1.9157 -1.4599 -1.4599 -0.6338 -0.6338 -0.5666 -0.5666 3.0833 3.0833 3.1115 3.1115 3.5523 3.5523 3.5946 3.5946 5.3822 5.3822 9.8152 9.8152 11.4073 11.4073 11.5036 11.5036 11.5272 11.5272 k = 0.5000-0.1928-0.1470 ( 3022 PWs) bands (ev): -20.6870 -20.6870 -17.6622 -17.6622 -14.0405 -14.0405 -14.0127 -14.0127 -7.3459 -7.3459 -5.4971 -5.4971 -5.3092 -5.3092 -1.7242 -1.7242 -1.2898 -1.2898 -0.9103 -0.9103 -0.6658 -0.6658 2.6165 2.6165 2.8517 2.8517 3.4459 3.4459 3.5508 3.5508 4.7457 4.7457 10.3022 10.3022 11.1114 11.1114 11.6286 11.6286 11.9360 11.9360 k = 0.5063-0.1824-0.1391 ( 3023 PWs) bands (ev): -20.6869 -20.6869 -17.6622 -17.6622 -14.0407 -14.0406 -14.0128 -14.0128 -7.3476 -7.3442 -5.4989 -5.4955 -5.3095 -5.3090 -1.7261 -1.7233 -1.2904 -1.2893 -0.9132 -0.9070 -0.6658 -0.6656 2.6164 2.6181 2.8520 2.8521 3.4445 3.4469 3.5506 3.5511 4.7462 4.7462 10.2991 10.3017 11.1101 11.1132 11.6272 11.6284 11.9354 11.9377 k = 0.5127-0.1720-0.1312 ( 3023 PWs) bands (ev): -20.6868 -20.6868 -17.6621 -17.6621 -14.0412 -14.0408 -14.0129 -14.0129 -7.3494 -7.3426 -5.5009 -5.4940 -5.3100 -5.3090 -1.7290 -1.7234 -1.2910 -1.2888 -0.9159 -0.9035 -0.6656 -0.6653 2.6178 2.6212 2.8530 2.8532 3.4428 3.4476 3.5504 3.5515 4.7477 4.7478 10.2924 10.2975 11.1094 11.1155 11.6243 11.6267 11.9360 11.9403 k = 0.5190-0.1616-0.1233 ( 3023 PWs) bands (ev): -20.6866 -20.6866 -17.6620 -17.6619 -14.0419 -14.0413 -14.0131 -14.0131 -7.3512 -7.3411 -5.5029 -5.4927 -5.3107 -5.3091 -1.7329 -1.7245 -1.2916 -1.2884 -0.9183 -0.8999 -0.6652 -0.6648 2.6207 2.6258 2.8548 2.8550 3.4408 3.4479 3.5502 3.5519 4.7502 4.7504 10.2825 10.2898 11.1093 11.1180 11.6201 11.6236 11.9377 11.9436 k = 0.5254-0.1512-0.1153 ( 3021 PWs) bands (ev): -20.6863 -20.6863 -17.6617 -17.6617 -14.0428 -14.0421 -14.0134 -14.0134 -7.3531 -7.3396 -5.5051 -5.4916 -5.3115 -5.3094 -1.7376 -1.7266 -1.2922 -1.2881 -0.9204 -0.8962 -0.6646 -0.6642 2.6251 2.6317 2.8572 2.8575 3.4385 3.4479 3.5501 3.5523 4.7538 4.7540 10.2696 10.2789 11.1098 11.1207 11.6149 11.6196 11.9404 11.9474 k = 0.5317-0.1409-0.1074 ( 3017 PWs) bands (ev): -20.6859 -20.6859 -17.6615 -17.6614 -14.0439 -14.0430 -14.0138 -14.0138 -7.3550 -7.3382 -5.5074 -5.4907 -5.3126 -5.3099 -1.7432 -1.7297 -1.2926 -1.2878 -0.9221 -0.8925 -0.6639 -0.6634 2.6309 2.6390 2.8603 2.8607 3.4360 3.4475 3.5501 3.5528 4.7583 4.7586 10.2543 10.2652 11.1109 11.1235 11.6090 11.6149 11.9439 11.9516 k = 0.5380-0.1305-0.0995 ( 3019 PWs) bands (ev): -20.6854 -20.6854 -17.6611 -17.6611 -14.0453 -14.0442 -14.0142 -14.0142 -7.3569 -7.3370 -5.5098 -5.4899 -5.3138 -5.3106 -1.7496 -1.7338 -1.2930 -1.2874 -0.9235 -0.8889 -0.6631 -0.6624 2.6380 2.6476 2.8642 2.8646 3.4332 3.4469 3.5501 3.5532 4.7638 4.7642 10.2369 10.2491 11.1124 11.1262 11.6028 11.6099 11.9481 11.9561 k = 0.5444-0.1201-0.0916 ( 3017 PWs) bands (ev): -20.6849 -20.6849 -17.6607 -17.6607 -14.0468 -14.0456 -14.0148 -14.0148 -7.3588 -7.3358 -5.5122 -5.4893 -5.3152 -5.3114 -1.7566 -1.7388 -1.2932 -1.2870 -0.9247 -0.8854 -0.6621 -0.6612 2.6464 2.6574 2.8687 2.8692 3.4302 3.4459 3.5501 3.5537 4.7703 4.7707 10.2180 10.2311 11.1142 11.1286 11.5966 11.6050 11.9527 11.9611 k = 0.5507-0.1097-0.0836 ( 3025 PWs) bands (ev): -20.6843 -20.6843 -17.6603 -17.6603 -14.0486 -14.0472 -14.0154 -14.0154 -7.3607 -7.3347 -5.5148 -5.4889 -5.3168 -5.3125 -1.7643 -1.7446 -1.2932 -1.2864 -0.9256 -0.8821 -0.6609 -0.6600 2.6560 2.6684 2.8739 2.8744 3.4271 3.4446 3.5502 3.5542 4.7776 4.7781 10.1980 10.2118 11.1159 11.1304 11.5906 11.6005 11.9578 11.9664 k = 0.5571-0.0993-0.0757 ( 3025 PWs) bands (ev): -20.6836 -20.6836 -17.6598 -17.6598 -14.0504 -14.0489 -14.0161 -14.0160 -7.3627 -7.3338 -5.5173 -5.4887 -5.3187 -5.3139 -1.7726 -1.7513 -1.2930 -1.2857 -0.9264 -0.8790 -0.6596 -0.6586 2.6667 2.6803 2.8797 2.8803 3.4238 3.4431 3.5504 3.5547 4.7858 4.7864 10.1775 10.1916 11.1174 11.1313 11.5853 11.5969 11.9633 11.9721 k = 0.5634-0.0889-0.0678 ( 3023 PWs) bands (ev): -20.6828 -20.6828 -17.6593 -17.6593 -14.0525 -14.0508 -14.0168 -14.0168 -7.3646 -7.3330 -5.5199 -5.4886 -5.3208 -5.3154 -1.7813 -1.7587 -1.2925 -1.2848 -0.9270 -0.8763 -0.6582 -0.6571 2.6785 2.6932 2.8862 2.8869 3.4205 3.4414 3.5505 3.5552 4.7949 4.7955 10.1568 10.1710 11.1182 11.1310 11.5809 11.5944 11.9691 11.9780 k = 0.5697-0.0785-0.0598 ( 3028 PWs) bands (ev): -20.6820 -20.6820 -17.6588 -17.6587 -14.0546 -14.0528 -14.0176 -14.0176 -7.3665 -7.3323 -5.5225 -5.4887 -5.3231 -5.3173 -1.7903 -1.7667 -1.2918 -1.2836 -0.9276 -0.8739 -0.6567 -0.6555 2.6912 2.7070 2.8933 2.8940 3.4171 3.4394 3.5507 3.5556 4.8047 4.8054 10.1364 10.1504 11.1179 11.1292 11.5777 11.5934 11.9750 11.9841 k = 0.5761-0.0681-0.0519 ( 3034 PWs) bands (ev): -20.6811 -20.6811 -17.6582 -17.6581 -14.0569 -14.0549 -14.0185 -14.0185 -7.3684 -7.3318 -5.5251 -5.4889 -5.3257 -5.3194 -1.7996 -1.7752 -1.2909 -1.2822 -0.9281 -0.8718 -0.6551 -0.6538 2.7046 2.7214 2.9010 2.9018 3.4137 3.4373 3.5508 3.5560 4.8153 4.8160 10.1165 10.1303 11.1161 11.1256 11.5761 11.5943 11.9810 11.9904 k = 0.5824-0.0577-0.0440 ( 3029 PWs) bands (ev): -20.6802 -20.6802 -17.6576 -17.6575 -14.0592 -14.0571 -14.0194 -14.0194 -7.3704 -7.3314 -5.5277 -5.4892 -5.3285 -5.3218 -1.8090 -1.7842 -1.2898 -1.2805 -0.9286 -0.8701 -0.6535 -0.6520 2.7188 2.7365 2.9093 2.9102 3.4104 3.4351 3.5509 3.5563 4.8265 4.8273 10.0974 10.1110 11.1127 11.1200 11.5763 11.5971 11.9870 11.9966 k = 0.5888-0.0473-0.0361 ( 3029 PWs) bands (ev): -20.6792 -20.6792 -17.6570 -17.6569 -14.0615 -14.0594 -14.0204 -14.0204 -7.3722 -7.3312 -5.5303 -5.4897 -5.3316 -5.3246 -1.8185 -1.7934 -1.2885 -1.2785 -0.9292 -0.8688 -0.6517 -0.6502 2.7336 2.7521 2.9182 2.9191 3.4071 3.4327 3.5510 3.5565 4.8384 4.8392 10.0794 10.0926 11.1073 11.1122 11.5784 11.6020 11.9929 12.0028 k = 0.5951-0.0369-0.0281 ( 3029 PWs) bands (ev): -20.6782 -20.6782 -17.6564 -17.6563 -14.0639 -14.0617 -14.0214 -14.0214 -7.3741 -7.3311 -5.5328 -5.4902 -5.3349 -5.3276 -1.8279 -1.8030 -1.2871 -1.2762 -0.9298 -0.8678 -0.6500 -0.6484 2.7488 2.7681 2.9276 2.9285 3.4039 3.4302 3.5510 3.5566 4.8508 4.8516 10.0627 10.0755 11.0997 11.1023 11.5827 11.6091 11.9985 12.0087 k = 0.6015-0.0265-0.0202 ( 3028 PWs) bands (ev): -20.6772 -20.6772 -17.6558 -17.6556 -14.0663 -14.0640 -14.0224 -14.0224 -7.3760 -7.3311 -5.5353 -5.4908 -5.3385 -5.3311 -1.8373 -1.8126 -1.2856 -1.2738 -0.9304 -0.8671 -0.6482 -0.6465 2.7644 2.7844 2.9374 2.9384 3.4008 3.4276 3.5509 3.5566 4.8637 4.8646 10.0474 10.0598 11.0902 11.0903 11.5891 11.6183 12.0036 12.0142 k = 0.6078-0.0161-0.0123 ( 3026 PWs) bands (ev): -20.6761 -20.6761 -17.6551 -17.6550 -14.0687 -14.0663 -14.0235 -14.0235 -7.3778 -7.3313 -5.5378 -5.4914 -5.3424 -5.3349 -1.8463 -1.8223 -1.2840 -1.2711 -0.9311 -0.8667 -0.6464 -0.6446 2.7802 2.8010 2.9478 2.9487 3.3979 3.4250 3.5507 3.5565 4.8770 4.8779 10.0337 10.0456 11.0765 11.0786 11.5974 11.6293 12.0083 12.0192 k = 0.6141-0.0057-0.0044 ( 3030 PWs) bands (ev): -20.6751 -20.6751 -17.6545 -17.6544 -14.0710 -14.0686 -14.0246 -14.0246 -7.3796 -7.3317 -5.5401 -5.4920 -5.3465 -5.3390 -1.8552 -1.8319 -1.2825 -1.2683 -0.9319 -0.8665 -0.6446 -0.6428 2.7963 2.8177 2.9585 2.9595 3.3951 3.4222 3.5504 3.5562 4.8907 4.8916 10.0215 10.0330 11.0610 11.0653 11.6076 11.6421 12.0123 12.0235 k = 0.6205 0.0047 0.0036 ( 3028 PWs) bands (ev): -20.6740 -20.6740 -17.6539 -17.6538 -14.0733 -14.0708 -14.0258 -14.0258 -7.3814 -7.3322 -5.5424 -5.4927 -5.3508 -5.3435 -1.8636 -1.8414 -1.2810 -1.2654 -0.9326 -0.8665 -0.6428 -0.6409 2.8124 2.8345 2.9696 2.9706 3.3924 3.4193 3.5500 3.5558 4.9046 4.9056 10.0109 10.0221 11.0443 11.0505 11.6194 11.6562 12.0154 12.0270 k = 0.6268 0.0151 0.0115 ( 3027 PWs) bands (ev): -20.6729 -20.6729 -17.6534 -17.6532 -14.0754 -14.0729 -14.0269 -14.0269 -7.3831 -7.3328 -5.5446 -5.4933 -5.3554 -5.3484 -1.8717 -1.8507 -1.2796 -1.2624 -0.9333 -0.8666 -0.6411 -0.6392 2.8285 2.8513 2.9811 2.9820 3.3898 3.4164 3.5494 3.5552 4.9188 4.9198 10.0019 10.0128 11.0267 11.0346 11.6325 11.6716 12.0177 12.0295 k = 0.6332 0.0255 0.0194 ( 3025 PWs) bands (ev): -20.6718 -20.6718 -17.6528 -17.6526 -14.0775 -14.0749 -14.0281 -14.0281 -7.3848 -7.3336 -5.5467 -5.4939 -5.3601 -5.3536 -1.8794 -1.8597 -1.2784 -1.2594 -0.9339 -0.8668 -0.6395 -0.6375 2.8445 2.8681 2.9928 2.9937 3.3873 3.4133 3.5487 3.5544 4.9331 4.9341 9.9944 10.0050 11.0086 11.0180 11.6468 11.6878 12.0189 12.0310 k = 0.6395 0.0359 0.0274 ( 3021 PWs) bands (ev): -20.6708 -20.6707 -17.6523 -17.6521 -14.0794 -14.0768 -14.0292 -14.0292 -7.3864 -7.3345 -5.5488 -5.4944 -5.3650 -5.3591 -1.8866 -1.8684 -1.2774 -1.2565 -0.9344 -0.8669 -0.6379 -0.6359 2.8604 2.8848 3.0047 3.0055 3.3849 3.4100 3.5479 3.5535 4.9474 4.9485 9.9884 9.9987 10.9903 11.0010 11.6619 11.7047 12.0190 12.0313 k = 0.6458 0.0463 0.0353 ( 3021 PWs) bands (ev): -20.6697 -20.6697 -17.6518 -17.6516 -14.0811 -14.0786 -14.0304 -14.0304 -7.3881 -7.3355 -5.5507 -5.4949 -5.3701 -5.3649 -1.8934 -1.8767 -1.2767 -1.2537 -0.9347 -0.8669 -0.6365 -0.6345 2.8761 2.9014 3.0168 3.0175 3.3825 3.4065 3.5469 3.5524 4.9618 4.9628 9.9836 9.9937 10.9723 10.9841 11.6776 11.7221 12.0178 12.0304 k = 0.6522 0.0567 0.0432 ( 3014 PWs) bands (ev): -20.6687 -20.6687 -17.6514 -17.6512 -14.0827 -14.0801 -14.0315 -14.0315 -7.3896 -7.3367 -5.5526 -5.4953 -5.3752 -5.3710 -1.8997 -1.8847 -1.2763 -1.2511 -0.9347 -0.8667 -0.6353 -0.6332 2.8915 2.9177 3.0289 3.0296 3.3802 3.4028 3.5458 3.5512 4.9760 4.9771 9.9799 9.9898 10.9548 10.9677 11.6938 11.7396 12.0155 12.0283 k = 0.6585 0.0671 0.0511 ( 3013 PWs) bands (ev): -20.6677 -20.6677 -17.6509 -17.6507 -14.0840 -14.0815 -14.0326 -14.0326 -7.3911 -7.3379 -5.5543 -5.4955 -5.3804 -5.3773 -1.9055 -1.8922 -1.2763 -1.2488 -0.9345 -0.8663 -0.6342 -0.6321 2.9067 2.9339 3.0410 3.0416 3.3778 3.3988 3.5446 3.5499 4.9901 4.9912 9.9771 9.9869 10.9384 10.9521 11.7102 11.7571 12.0120 12.0249 k = 0.6649 0.0775 0.0591 ( 3013 PWs) bands (ev): -20.6668 -20.6668 -17.6506 -17.6503 -14.0852 -14.0827 -14.0337 -14.0337 -7.3926 -7.3393 -5.5560 -5.4957 -5.3856 -5.3838 -1.9109 -1.8994 -1.2766 -1.2469 -0.9338 -0.8655 -0.6333 -0.6311 2.9214 2.9499 3.0531 3.0535 3.3753 3.3945 3.5433 3.5484 5.0040 5.0051 9.9750 9.9846 10.9234 10.9378 11.7266 11.7744 12.0072 12.0203 k = 0.6712 0.0879 0.0670 ( 3020 PWs) bands (ev): -20.6659 -20.6659 -17.6502 -17.6500 -14.0861 -14.0837 -14.0348 -14.0348 -7.3940 -7.3407 -5.5576 -5.4957 -5.3907 -5.3905 -1.9159 -1.9062 -1.2773 -1.2453 -0.9326 -0.8644 -0.6326 -0.6304 2.9358 2.9655 3.0650 3.0653 3.3727 3.3898 3.5419 3.5469 5.0177 5.0187 9.9733 9.9828 10.9102 10.9251 11.7429 11.7914 12.0013 12.0146 k = 0.6775 0.0983 0.0749 ( 3022 PWs) bands (ev): -20.6651 -20.6651 -17.6499 -17.6497 -14.0868 -14.0844 -14.0359 -14.0358 -7.3953 -7.3422 -5.5592 -5.4956 -5.3972 -5.3957 -1.9205 -1.9126 -1.2785 -1.2442 -0.9309 -0.8629 -0.6321 -0.6299 2.9497 2.9808 3.0767 3.0768 3.3700 3.3848 3.5404 3.5452 5.0310 5.0320 9.9717 9.9811 10.8991 10.9145 11.7589 11.8079 11.9943 12.0078 k = 0.6839 0.1086 0.0829 ( 3020 PWs) bands (ev): -20.6644 -20.6644 -17.6497 -17.6494 -14.0873 -14.0849 -14.0369 -14.0368 -7.3966 -7.3437 -5.5607 -5.4954 -5.4039 -5.4005 -1.9248 -1.9186 -1.2800 -1.2436 -0.9286 -0.8610 -0.6319 -0.6297 2.9631 2.9958 3.0880 3.0881 3.3672 3.3795 3.5389 3.5436 5.0439 5.0450 9.9700 9.9792 10.8904 10.9062 11.7744 11.8236 11.9863 12.0000 k = 0.6902 0.1190 0.0908 ( 3024 PWs) bands (ev): -20.6638 -20.6638 -17.6495 -17.6492 -14.0875 -14.0852 -14.0378 -14.0378 -7.3977 -7.3452 -5.5622 -5.4951 -5.4105 -5.4051 -1.9288 -1.9242 -1.2820 -1.2435 -0.9258 -0.8586 -0.6320 -0.6298 2.9760 3.0103 3.0987 3.0991 3.3642 3.3738 3.5375 3.5419 5.0564 5.0575 9.9680 9.9770 10.8844 10.9006 11.7894 11.8384 11.9775 11.9915 k = 0.6966 0.1294 0.0987 ( 3022 PWs) bands (ev): -20.6632 -20.6632 -17.6493 -17.6490 -14.0875 -14.0852 -14.0387 -14.0387 -7.3988 -7.3468 -5.5636 -5.4947 -5.4170 -5.4094 -1.9325 -1.9296 -1.2842 -1.2440 -0.9223 -0.8557 -0.6324 -0.6301 2.9882 3.0243 3.1088 3.1096 3.3611 3.3679 3.5360 3.5404 5.0685 5.0695 9.9652 9.9741 10.8813 10.8978 11.8035 11.8521 11.9680 11.9824 k = 0.7029 0.1398 0.1066 ( 3028 PWs) bands (ev): -20.6627 -20.6627 -17.6491 -17.6488 -14.0872 -14.0850 -14.0396 -14.0395 -7.3998 -7.3484 -5.5650 -5.4943 -5.4231 -5.4133 -1.9361 -1.9346 -1.2868 -1.2450 -0.9181 -0.8524 -0.6331 -0.6308 2.9997 3.0377 3.1183 3.1194 3.3579 3.3617 3.5347 3.5389 5.0800 5.0810 9.9617 9.9703 10.8813 10.8980 11.8167 11.8644 11.9581 11.9731 k = 0.7092 0.1502 0.1146 ( 3032 PWs) bands (ev): -20.6624 -20.6624 -17.6489 -17.6487 -14.0867 -14.0845 -14.0404 -14.0403 -7.4007 -7.3499 -5.5664 -5.4940 -5.4289 -5.4168 -1.9396 -1.9394 -1.2897 -1.2465 -0.9134 -0.8487 -0.6342 -0.6318 3.0103 3.0503 3.1271 3.1286 3.3547 3.3555 3.5335 3.5375 5.0911 5.0921 9.9571 9.9654 10.8845 10.9014 11.8287 11.8748 11.9478 11.9639 Writing output data file BaCO3.save init_run : 3.71s CPU 12.17s WALL ( 1 calls) electrons : 399.15s CPU 405.35s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.33s CPU 1.92s WALL ( 1 calls) Called by electrons: c_bands : 399.13s CPU 404.90s WALL ( 1 calls) v_of_rho : 0.10s CPU 0.97s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.10s CPU 0.61s WALL ( 1 calls) newd : 0.18s CPU 0.51s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.08s WALL ( 289 calls) cegterg : 377.61s CPU 380.60s WALL ( 665 calls) Called by sum_band: Called by *egterg: h_psi : 157.87s CPU 164.09s WALL ( 12236 calls) s_psi : 12.74s CPU 13.63s WALL ( 12236 calls) g_psi : 0.42s CPU 0.49s WALL ( 11282 calls) cdiaghg : 152.49s CPU 150.90s WALL ( 11571 calls) cegterg:over : 31.59s CPU 28.00s WALL ( 11282 calls) cegterg:upda : 5.17s CPU 8.15s WALL ( 11282 calls) cegterg:last : 4.85s CPU 5.57s WALL ( 1915 calls) Called by h_psi: h_psi:vloc : 130.42s CPU 136.01s WALL ( 12236 calls) h_psi:vnl : 27.30s CPU 27.50s WALL ( 12236 calls) add_vuspsi : 6.99s CPU 10.45s WALL ( 12236 calls) General routines calbec : 20.26s CPU 16.95s WALL ( 12236 calls) fft : 0.49s CPU 1.26s WALL ( 19 calls) ffts : 0.06s CPU 0.47s WALL ( 4 calls) fftw : 121.72s CPU 125.84s WALL ( 938712 calls) interpolate : 0.11s CPU 0.53s WALL ( 4 calls) davcio : 0.04s CPU 1.56s WALL ( 578 calls) Parallel routines fft_scatter : 82.06s CPU 85.42s WALL ( 938735 calls) PWSCF : 7m22.45s CPU 8m28.72s WALL This run was terminated on: 20:16:11 9Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=