Program PWSCF v.5.1.1 starts on 18Oct2015 at 12:15:25 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: ./BPO4.save/ file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 22 6 872 379 59 Max 40 23 7 875 389 63 Sum 1885 1095 319 41881 18403 2927 bravais-lattice index = 14 lattice parameter (alat) = 8.5511 a.u. unit-cell volume = 422.7277 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 325.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.551052 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.539968 celldm(5)= -0.539968 celldm(6)= 0.079936 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.079936 0.996800 0.000000 ) a(3) = ( -0.539968 -0.498400 0.678257 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.080193 0.737184 ) b(2) = ( 0.000000 1.003210 0.737184 ) b(3) = ( 0.000000 0.000000 1.474368 ) PseudoPot. # 1 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. # 2 for B read from file: /home/autes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /home/autes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) B 3.00 10.81100 B( 1.00) P 5.00 30.97380 P( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 380 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026316 k( 2) = ( 0.0000000 0.0000000 0.0141766), wk = 0.0026316 k( 3) = ( 0.0000000 0.0000000 0.0283532), wk = 0.0026316 k( 4) = ( 0.0000000 0.0000000 0.0425298), wk = 0.0026316 k( 5) = ( 0.0000000 0.0000000 0.0567065), wk = 0.0026316 k( 6) = ( 0.0000000 0.0000000 0.0708831), wk = 0.0026316 k( 7) = ( 0.0000000 0.0000000 0.0850597), wk = 0.0026316 k( 8) = ( 0.0000000 0.0000000 0.0992363), wk = 0.0026316 k( 9) = ( 0.0000000 0.0000000 0.1134129), wk = 0.0026316 k( 10) = ( 0.0000000 0.0000000 0.1275896), wk = 0.0026316 k( 11) = ( 0.0000000 0.0000000 0.1417662), wk = 0.0026316 k( 12) = ( 0.0000000 0.0000000 0.1559428), wk = 0.0026316 k( 13) = ( 0.0000000 0.0000000 0.1701194), wk = 0.0026316 k( 14) = ( 0.0000000 0.0000000 0.1842960), wk = 0.0026316 k( 15) = ( 0.0000000 0.0000000 0.1984726), wk = 0.0026316 k( 16) = ( 0.0000000 0.0000000 0.2126493), wk = 0.0026316 k( 17) = ( 0.0000000 0.0000000 0.2268259), wk = 0.0026316 k( 18) = ( 0.0000000 0.0000000 0.2410025), wk = 0.0026316 k( 19) = ( 0.0000000 0.0000000 0.2551791), wk = 0.0026316 k( 20) = ( 0.0000000 0.0000000 0.2693557), wk = 0.0026316 k( 21) = ( 0.0000000 0.0000000 0.2835323), wk = 0.0026316 k( 22) = ( 0.0000000 0.0000000 0.2977090), wk = 0.0026316 k( 23) = ( 0.0000000 0.0000000 0.3118856), wk = 0.0026316 k( 24) = ( 0.0000000 0.0000000 0.3260622), wk = 0.0026316 k( 25) = ( 0.0000000 0.0000000 0.3402388), wk = 0.0026316 k( 26) = ( 0.0000000 0.0000000 0.3544154), wk = 0.0026316 k( 27) = ( 0.0000000 0.0000000 0.3685921), wk = 0.0026316 k( 28) = ( 0.0000000 0.0000000 0.3827687), wk = 0.0026316 k( 29) = ( 0.0000000 0.0000000 0.3969453), wk = 0.0026316 k( 30) = ( 0.0000000 0.0000000 0.4111219), wk = 0.0026316 k( 31) = ( 0.0000000 0.0000000 0.4252985), wk = 0.0026316 k( 32) = ( 0.0000000 0.0000000 0.4394751), wk = 0.0026316 k( 33) = ( 0.0000000 0.0000000 0.4536518), wk = 0.0026316 k( 34) = ( 0.0000000 0.0000000 0.4678284), wk = 0.0026316 k( 35) = ( 0.0000000 0.0000000 0.4820050), wk = 0.0026316 k( 36) = ( 0.0000000 0.0000000 0.4961816), wk = 0.0026316 k( 37) = ( 0.0000000 0.0000000 0.5103582), wk = 0.0026316 k( 38) = ( 0.0000000 0.0000000 0.5245348), wk = 0.0026316 k( 39) = ( 0.0000000 0.0000000 0.5387115), wk = 0.0026316 k( 40) = ( 0.0000000 0.0000000 0.5528881), wk = 0.0026316 k( 41) = ( 0.0000000 0.0000000 0.5670647), wk = 0.0026316 k( 42) = ( 0.0000000 0.0000000 0.5812413), wk = 0.0026316 k( 43) = ( 0.0000000 0.0000000 0.5954179), wk = 0.0026316 k( 44) = ( 0.0000000 0.0000000 0.6095946), wk = 0.0026316 k( 45) = ( 0.0000000 0.0000000 0.6237712), wk = 0.0026316 k( 46) = ( 0.0000000 0.0000000 0.6379478), wk = 0.0026316 k( 47) = ( 0.0000000 0.0000000 0.6521244), wk = 0.0026316 k( 48) = ( 0.0000000 0.0000000 0.6663010), wk = 0.0026316 k( 49) = ( 0.0000000 0.0000000 0.6804776), wk = 0.0026316 k( 50) = ( 0.0000000 0.0000000 0.6946543), wk = 0.0026316 k( 51) = ( 0.0000000 0.0000000 0.7088309), wk = 0.0026316 k( 52) = ( 0.0000000 0.0000000 0.7230075), wk = 0.0026316 k( 53) = ( 0.0000000 0.0000000 0.7371841), wk = 0.0026316 k( 54) = ( 0.0000000 0.0000000 0.7371841), wk = 0.0026316 k( 55) = ( -0.0096814 0.0104888 0.7371841), wk = 0.0026316 k( 56) = ( -0.0193628 0.0209777 0.7371841), wk = 0.0026316 k( 57) = ( -0.0290442 0.0314665 0.7371841), wk = 0.0026316 k( 58) = ( -0.0387255 0.0419553 0.7371841), wk = 0.0026316 k( 59) = ( -0.0484069 0.0524442 0.7371841), wk = 0.0026316 k( 60) = ( -0.0580883 0.0629330 0.7371841), wk = 0.0026316 k( 61) = ( -0.0677697 0.0734219 0.7371841), wk = 0.0026316 k( 62) = ( -0.0774511 0.0839107 0.7371841), wk = 0.0026316 k( 63) = ( -0.0871325 0.0943995 0.7371841), wk = 0.0026316 k( 64) = ( -0.0968138 0.1048884 0.7371841), wk = 0.0026316 k( 65) = ( -0.1064952 0.1153772 0.7371841), wk = 0.0026316 k( 66) = ( -0.1161766 0.1258661 0.7371841), wk = 0.0026316 k( 67) = ( -0.1258580 0.1363549 0.7371841), wk = 0.0026316 k( 68) = ( -0.1355394 0.1468437 0.7371841), wk = 0.0026316 k( 69) = ( -0.1452208 0.1573326 0.7371841), wk = 0.0026316 k( 70) = ( -0.1549021 0.1678214 0.7371841), wk = 0.0026316 k( 71) = ( -0.1645835 0.1783102 0.7371841), wk = 0.0026316 k( 72) = ( -0.1742649 0.1887991 0.7371841), wk = 0.0026316 k( 73) = ( -0.1839463 0.1992879 0.7371841), wk = 0.0026316 k( 74) = ( -0.1936277 0.2097768 0.7371841), wk = 0.0026316 k( 75) = ( -0.2033090 0.2202656 0.7371841), wk = 0.0026316 k( 76) = ( -0.2129904 0.2307544 0.7371841), wk = 0.0026316 k( 77) = ( -0.2129904 0.2307544 0.7371841), wk = 0.0026316 k( 78) = ( -0.2198240 0.2381579 0.7271089), wk = 0.0026316 k( 79) = ( -0.2266576 0.2455614 0.7170337), wk = 0.0026316 k( 80) = ( -0.2334911 0.2529649 0.7069586), wk = 0.0026316 k( 81) = ( -0.2403247 0.2603684 0.6968834), wk = 0.0026316 k( 82) = ( -0.2471582 0.2677719 0.6868082), wk = 0.0026316 k( 83) = ( -0.2539918 0.2751754 0.6767330), wk = 0.0026316 k( 84) = ( -0.2608254 0.2825789 0.6666578), wk = 0.0026316 k( 85) = ( -0.2676589 0.2899824 0.6565826), wk = 0.0026316 k( 86) = ( -0.2744925 0.2973859 0.6465074), wk = 0.0026316 k( 87) = ( -0.2813260 0.3047894 0.6364323), wk = 0.0026316 k( 88) = ( -0.2881596 0.3121929 0.6263571), wk = 0.0026316 k( 89) = ( -0.2949932 0.3195964 0.6162819), wk = 0.0026316 k( 90) = ( -0.3018267 0.3269999 0.6062067), wk = 0.0026316 k( 91) = ( -0.3086603 0.3344034 0.5961315), wk = 0.0026316 k( 92) = ( -0.3154939 0.3418069 0.5860563), wk = 0.0026316 k( 93) = ( -0.3223274 0.3492104 0.5759811), wk = 0.0026316 k( 94) = ( -0.3291610 0.3566139 0.5659060), wk = 0.0026316 k( 95) = ( -0.3359945 0.3640174 0.5558308), wk = 0.0026316 k( 96) = ( -0.3428281 0.3714209 0.5457556), wk = 0.0026316 k( 97) = ( -0.3496617 0.3788244 0.5356804), wk = 0.0026316 k( 98) = ( -0.3564952 0.3862279 0.5256052), wk = 0.0026316 k( 99) = ( -0.3564952 0.3862279 0.5256052), wk = 0.0026316 k( 100) = ( -0.3496395 0.3788005 0.5154974), wk = 0.0026316 k( 101) = ( -0.3427839 0.3713730 0.5053896), wk = 0.0026316 k( 102) = ( -0.3359282 0.3639455 0.4952818), wk = 0.0026316 k( 103) = ( -0.3290725 0.3565181 0.4851740), wk = 0.0026316 k( 104) = ( -0.3222168 0.3490906 0.4750663), wk = 0.0026316 k( 105) = ( -0.3153611 0.3416632 0.4649585), wk = 0.0026316 k( 106) = ( -0.3085055 0.3342357 0.4548507), wk = 0.0026316 k( 107) = ( -0.3016498 0.3268082 0.4447429), wk = 0.0026316 k( 108) = ( -0.2947941 0.3193808 0.4346351), wk = 0.0026316 k( 109) = ( -0.2879384 0.3119533 0.4245273), wk = 0.0026316 k( 110) = ( -0.2810828 0.3045259 0.4144195), wk = 0.0026316 k( 111) = ( -0.2742271 0.2970984 0.4043117), wk = 0.0026316 k( 112) = ( -0.2673714 0.2896709 0.3942039), wk = 0.0026316 k( 113) = ( -0.2605157 0.2822435 0.3840961), wk = 0.0026316 k( 114) = ( -0.2536601 0.2748160 0.3739883), wk = 0.0026316 k( 115) = ( -0.2468044 0.2673886 0.3638805), wk = 0.0026316 k( 116) = ( -0.2399487 0.2599611 0.3537727), wk = 0.0026316 k( 117) = ( -0.2330930 0.2525336 0.3436650), wk = 0.0026316 k( 118) = ( -0.2262374 0.2451062 0.3335572), wk = 0.0026316 k( 119) = ( -0.2193817 0.2376787 0.3234494), wk = 0.0026316 k( 120) = ( -0.2125260 0.2302513 0.3133416), wk = 0.0026316 k( 121) = ( -0.2056703 0.2228238 0.3032338), wk = 0.0026316 k( 122) = ( -0.1988146 0.2153963 0.2931260), wk = 0.0026316 k( 123) = ( -0.1919590 0.2079689 0.2830182), wk = 0.0026316 k( 124) = ( -0.1851033 0.2005414 0.2729104), wk = 0.0026316 k( 125) = ( -0.1782476 0.1931140 0.2628026), wk = 0.0026316 k( 126) = ( -0.1713919 0.1856865 0.2526948), wk = 0.0026316 k( 127) = ( -0.1645362 0.1782590 0.2425870), wk = 0.0026316 k( 128) = ( -0.1576806 0.1708316 0.2324792), wk = 0.0026316 k( 129) = ( -0.1508249 0.1634041 0.2223714), wk = 0.0026316 k( 130) = ( -0.1439692 0.1559767 0.2122636), wk = 0.0026316 k( 131) = ( -0.1371136 0.1485492 0.2021559), wk = 0.0026316 k( 132) = ( -0.1302579 0.1411217 0.1920481), wk = 0.0026316 k( 133) = ( -0.1234022 0.1336943 0.1819403), wk = 0.0026316 k( 134) = ( -0.1165465 0.1262668 0.1718325), wk = 0.0026316 k( 135) = ( -0.1096908 0.1188394 0.1617247), wk = 0.0026316 k( 136) = ( -0.1028352 0.1114119 0.1516169), wk = 0.0026316 k( 137) = ( -0.0959795 0.1039844 0.1415091), wk = 0.0026316 k( 138) = ( -0.0891238 0.0965570 0.1314013), wk = 0.0026316 k( 139) = ( -0.0822681 0.0891295 0.1212935), wk = 0.0026316 k( 140) = ( -0.0754125 0.0817021 0.1111857), wk = 0.0026316 k( 141) = ( -0.0685568 0.0742746 0.1010779), wk = 0.0026316 k( 142) = ( -0.0617011 0.0668471 0.0909701), wk = 0.0026316 k( 143) = ( -0.0548454 0.0594197 0.0808623), wk = 0.0026316 k( 144) = ( -0.0479897 0.0519922 0.0707545), wk = 0.0026316 k( 145) = ( -0.0411341 0.0445648 0.0606468), wk = 0.0026316 k( 146) = ( -0.0342784 0.0371373 0.0505390), wk = 0.0026316 k( 147) = ( -0.0274227 0.0297098 0.0404312), wk = 0.0026316 k( 148) = ( -0.0205670 0.0222824 0.0303234), wk = 0.0026316 k( 149) = ( -0.0137114 0.0148549 0.0202156), wk = 0.0026316 k( 150) = ( -0.0068557 0.0074275 0.0101078), wk = 0.0026316 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026316 k( 152) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026316 k( 153) = ( 0.0104167 0.0096148 -0.0000000), wk = 0.0026316 k( 154) = ( 0.0208333 0.0192295 -0.0000000), wk = 0.0026316 k( 155) = ( 0.0312500 0.0288443 -0.0000000), wk = 0.0026316 k( 156) = ( 0.0416667 0.0384591 -0.0000000), wk = 0.0026316 k( 157) = ( 0.0520833 0.0480738 -0.0000000), wk = 0.0026316 k( 158) = ( 0.0625000 0.0576886 -0.0000000), wk = 0.0026316 k( 159) = ( 0.0729167 0.0673034 -0.0000000), wk = 0.0026316 k( 160) = ( 0.0833333 0.0769181 -0.0000000), wk = 0.0026316 k( 161) = ( 0.0937500 0.0865329 -0.0000000), wk = 0.0026316 k( 162) = ( 0.1041667 0.0961477 0.0000000), wk = 0.0026316 k( 163) = ( 0.1145833 0.1057624 -0.0000000), wk = 0.0026316 k( 164) = ( 0.1250000 0.1153772 -0.0000000), wk = 0.0026316 k( 165) = ( 0.1354167 0.1249920 -0.0000000), wk = 0.0026316 k( 166) = ( 0.1458333 0.1346068 -0.0000000), wk = 0.0026316 k( 167) = ( 0.1562500 0.1442215 -0.0000000), wk = 0.0026316 k( 168) = ( 0.1666667 0.1538363 -0.0000000), wk = 0.0026316 k( 169) = ( 0.1770833 0.1634511 -0.0000000), wk = 0.0026316 k( 170) = ( 0.1875000 0.1730658 -0.0000000), wk = 0.0026316 k( 171) = ( 0.1979167 0.1826806 -0.0000000), wk = 0.0026316 k( 172) = ( 0.2083333 0.1922954 -0.0000000), wk = 0.0026316 k( 173) = ( 0.2187500 0.2019101 -0.0000000), wk = 0.0026316 k( 174) = ( 0.2291667 0.2115249 -0.0000000), wk = 0.0026316 k( 175) = ( 0.2395833 0.2211397 -0.0000000), wk = 0.0026316 k( 176) = ( 0.2500000 0.2307544 -0.0000000), wk = 0.0026316 k( 177) = ( 0.2604167 0.2403692 -0.0000000), wk = 0.0026316 k( 178) = ( 0.2708333 0.2499840 -0.0000000), wk = 0.0026316 k( 179) = ( 0.2812500 0.2595987 -0.0000000), wk = 0.0026316 k( 180) = ( 0.2916667 0.2692135 -0.0000000), wk = 0.0026316 k( 181) = ( 0.3020833 0.2788283 -0.0000000), wk = 0.0026316 k( 182) = ( 0.3125000 0.2884430 -0.0000000), wk = 0.0026316 k( 183) = ( 0.3229167 0.2980578 -0.0000000), wk = 0.0026316 k( 184) = ( 0.3333333 0.3076726 -0.0000000), wk = 0.0026316 k( 185) = ( 0.3437500 0.3172873 0.0000000), wk = 0.0026316 k( 186) = ( 0.3541667 0.3269021 -0.0000000), wk = 0.0026316 k( 187) = ( 0.3645833 0.3365169 0.0000000), wk = 0.0026316 k( 188) = ( 0.3750000 0.3461317 -0.0000000), wk = 0.0026316 k( 189) = ( 0.3854167 0.3557464 -0.0000000), wk = 0.0026316 k( 190) = ( 0.3958333 0.3653612 0.0000000), wk = 0.0026316 k( 191) = ( 0.4062500 0.3749760 -0.0000000), wk = 0.0026316 k( 192) = ( 0.4166667 0.3845907 -0.0000000), wk = 0.0026316 k( 193) = ( 0.4270833 0.3942055 -0.0000000), wk = 0.0026316 k( 194) = ( 0.4375000 0.4038203 -0.0000000), wk = 0.0026316 k( 195) = ( 0.4479167 0.4134350 -0.0000000), wk = 0.0026316 k( 196) = ( 0.4583333 0.4230498 -0.0000000), wk = 0.0026316 k( 197) = ( 0.4687500 0.4326646 -0.0000000), wk = 0.0026316 k( 198) = ( 0.4791667 0.4422793 -0.0000000), wk = 0.0026316 k( 199) = ( 0.4895833 0.4518941 -0.0000000), wk = 0.0026316 k( 200) = ( 0.5000000 0.4615089 -0.0000000), wk = 0.0026316 k( 201) = ( 0.5000000 0.4615089 -0.0000000), wk = 0.0026316 k( 202) = ( 0.4931664 0.4689124 0.0100752), wk = 0.0026316 k( 203) = ( 0.4863329 0.4763159 0.0201504), wk = 0.0026316 k( 204) = ( 0.4794993 0.4837194 0.0302256), wk = 0.0026316 k( 205) = ( 0.4726658 0.4911229 0.0403007), wk = 0.0026316 k( 206) = ( 0.4658322 0.4985264 0.0503759), wk = 0.0026316 k( 207) = ( 0.4589986 0.5059299 0.0604511), wk = 0.0026316 k( 208) = ( 0.4521651 0.5133334 0.0705263), wk = 0.0026316 k( 209) = ( 0.4453315 0.5207369 0.0806015), wk = 0.0026316 k( 210) = ( 0.4384980 0.5281404 0.0906767), wk = 0.0026316 k( 211) = ( 0.4316644 0.5355439 0.1007519), wk = 0.0026316 k( 212) = ( 0.4248308 0.5429474 0.1108270), wk = 0.0026316 k( 213) = ( 0.4179973 0.5503509 0.1209022), wk = 0.0026316 k( 214) = ( 0.4111637 0.5577544 0.1309774), wk = 0.0026316 k( 215) = ( 0.4043301 0.5651579 0.1410526), wk = 0.0026316 k( 216) = ( 0.3974966 0.5725614 0.1511278), wk = 0.0026316 k( 217) = ( 0.3906630 0.5799649 0.1612030), wk = 0.0026316 k( 218) = ( 0.3838295 0.5873684 0.1712782), wk = 0.0026316 k( 219) = ( 0.3769959 0.5947719 0.1813533), wk = 0.0026316 k( 220) = ( 0.3701623 0.6021754 0.1914285), wk = 0.0026316 k( 221) = ( 0.3633288 0.6095789 0.2015037), wk = 0.0026316 k( 222) = ( 0.3564952 0.6169823 0.2115789), wk = 0.0026316 k( 223) = ( 0.3564952 0.6169823 0.2115789), wk = 0.0026316 k( 224) = ( 0.3442023 0.6130038 0.2169931), wk = 0.0026316 k( 225) = ( 0.3319093 0.6090253 0.2224074), wk = 0.0026316 k( 226) = ( 0.3196164 0.6050468 0.2278216), wk = 0.0026316 k( 227) = ( 0.3073235 0.6010683 0.2332359), wk = 0.0026316 k( 228) = ( 0.2950305 0.5970897 0.2386501), wk = 0.0026316 k( 229) = ( 0.2827376 0.5931112 0.2440644), wk = 0.0026316 k( 230) = ( 0.2704447 0.5891327 0.2494786), wk = 0.0026316 k( 231) = ( 0.2581517 0.5851542 0.2548929), wk = 0.0026316 k( 232) = ( 0.2458588 0.5811756 0.2603071), wk = 0.0026316 k( 233) = ( 0.2335658 0.5771971 0.2657214), wk = 0.0026316 k( 234) = ( 0.2212729 0.5732186 0.2711356), wk = 0.0026316 k( 235) = ( 0.2089800 0.5692401 0.2765498), wk = 0.0026316 k( 236) = ( 0.1966870 0.5652615 0.2819641), wk = 0.0026316 k( 237) = ( 0.1843941 0.5612830 0.2873783), wk = 0.0026316 k( 238) = ( 0.1721011 0.5573045 0.2927926), wk = 0.0026316 k( 239) = ( 0.1598082 0.5533260 0.2982068), wk = 0.0026316 k( 240) = ( 0.1475153 0.5493474 0.3036211), wk = 0.0026316 k( 241) = ( 0.1352223 0.5453689 0.3090353), wk = 0.0026316 k( 242) = ( 0.1229294 0.5413904 0.3144496), wk = 0.0026316 k( 243) = ( 0.1106364 0.5374119 0.3198638), wk = 0.0026316 k( 244) = ( 0.0983435 0.5334333 0.3252781), wk = 0.0026316 k( 245) = ( 0.0860506 0.5294548 0.3306923), wk = 0.0026316 k( 246) = ( 0.0737576 0.5254763 0.3361066), wk = 0.0026316 k( 247) = ( 0.0614647 0.5214978 0.3415208), wk = 0.0026316 k( 248) = ( 0.0491718 0.5175192 0.3469351), wk = 0.0026316 k( 249) = ( 0.0368788 0.5135407 0.3523493), wk = 0.0026316 k( 250) = ( 0.0245859 0.5095622 0.3577636), wk = 0.0026316 k( 251) = ( 0.0122929 0.5055837 0.3631778), wk = 0.0026316 k( 252) = ( 0.0000000 0.5016051 0.3685921), wk = 0.0026316 k( 253) = ( 0.0000000 0.5016051 0.3685921), wk = 0.0026316 k( 254) = ( 0.0067568 0.4942848 0.3785540), wk = 0.0026316 k( 255) = ( 0.0135135 0.4869646 0.3885159), wk = 0.0026316 k( 256) = ( 0.0202703 0.4796443 0.3984779), wk = 0.0026316 k( 257) = ( 0.0270270 0.4723240 0.4084398), wk = 0.0026316 k( 258) = ( 0.0337838 0.4650037 0.4184018), wk = 0.0026316 k( 259) = ( 0.0405405 0.4576834 0.4283637), wk = 0.0026316 k( 260) = ( 0.0472973 0.4503631 0.4383257), wk = 0.0026316 k( 261) = ( 0.0540540 0.4430428 0.4482876), wk = 0.0026316 k( 262) = ( 0.0608108 0.4357225 0.4582496), wk = 0.0026316 k( 263) = ( 0.0675676 0.4284022 0.4682115), wk = 0.0026316 k( 264) = ( 0.0743243 0.4210820 0.4781735), wk = 0.0026316 k( 265) = ( 0.0810811 0.4137617 0.4881354), wk = 0.0026316 k( 266) = ( 0.0878378 0.4064414 0.4980974), wk = 0.0026316 k( 267) = ( 0.0945946 0.3991211 0.5080593), wk = 0.0026316 k( 268) = ( 0.1013514 0.3918008 0.5180213), wk = 0.0026316 k( 269) = ( 0.1081081 0.3844805 0.5279832), wk = 0.0026316 k( 270) = ( 0.1148649 0.3771602 0.5379452), wk = 0.0026316 k( 271) = ( 0.1216216 0.3698399 0.5479071), wk = 0.0026316 k( 272) = ( 0.1283784 0.3625196 0.5578691), wk = 0.0026316 k( 273) = ( 0.1351351 0.3551993 0.5678310), wk = 0.0026316 k( 274) = ( 0.1418919 0.3478791 0.5777929), wk = 0.0026316 k( 275) = ( 0.1486486 0.3405588 0.5877549), wk = 0.0026316 k( 276) = ( 0.1554054 0.3332385 0.5977169), wk = 0.0026316 k( 277) = ( 0.1621622 0.3259182 0.6076788), wk = 0.0026316 k( 278) = ( 0.1689189 0.3185979 0.6176407), wk = 0.0026316 k( 279) = ( 0.1756757 0.3112776 0.6276027), wk = 0.0026316 k( 280) = ( 0.1824324 0.3039573 0.6375646), wk = 0.0026316 k( 281) = ( 0.1891892 0.2966370 0.6475266), wk = 0.0026316 k( 282) = ( 0.1959460 0.2893167 0.6574885), wk = 0.0026316 k( 283) = ( 0.2027027 0.2819965 0.6674505), wk = 0.0026316 k( 284) = ( 0.2094595 0.2746762 0.6774124), wk = 0.0026316 k( 285) = ( 0.2162162 0.2673559 0.6873744), wk = 0.0026316 k( 286) = ( 0.2229730 0.2600356 0.6973363), wk = 0.0026316 k( 287) = ( 0.2297297 0.2527153 0.7072983), wk = 0.0026316 k( 288) = ( 0.2364865 0.2453950 0.7172602), wk = 0.0026316 k( 289) = ( 0.2432432 0.2380747 0.7272222), wk = 0.0026316 k( 290) = ( 0.2500000 0.2307544 0.7371841), wk = 0.0026316 k( 291) = ( 0.2500000 0.2307544 0.7371841), wk = 0.0026316 k( 292) = ( 0.2575758 0.2377470 0.7276682), wk = 0.0026316 k( 293) = ( 0.2651515 0.2447396 0.7181522), wk = 0.0026316 k( 294) = ( 0.2727273 0.2517321 0.7086363), wk = 0.0026316 k( 295) = ( 0.2803030 0.2587247 0.6991203), wk = 0.0026316 k( 296) = ( 0.2878788 0.2657172 0.6896044), wk = 0.0026316 k( 297) = ( 0.2954545 0.2727098 0.6800884), wk = 0.0026316 k( 298) = ( 0.3030303 0.2797023 0.6705725), wk = 0.0026316 k( 299) = ( 0.3106061 0.2866949 0.6610565), wk = 0.0026316 k( 300) = ( 0.3181818 0.2936875 0.6515406), wk = 0.0026316 k( 301) = ( 0.3257576 0.3006800 0.6420246), wk = 0.0026316 k( 302) = ( 0.3333333 0.3076726 0.6325087), wk = 0.0026316 k( 303) = ( 0.3409091 0.3146651 0.6229927), wk = 0.0026316 k( 304) = ( 0.3484849 0.3216577 0.6134768), wk = 0.0026316 k( 305) = ( 0.3560606 0.3286503 0.6039608), wk = 0.0026316 k( 306) = ( 0.3636364 0.3356428 0.5944449), wk = 0.0026316 k( 307) = ( 0.3712121 0.3426354 0.5849289), wk = 0.0026316 k( 308) = ( 0.3787879 0.3496279 0.5754130), wk = 0.0026316 k( 309) = ( 0.3863636 0.3566205 0.5658970), wk = 0.0026316 k( 310) = ( 0.3939394 0.3636130 0.5563811), wk = 0.0026316 k( 311) = ( 0.4015151 0.3706056 0.5468651), wk = 0.0026316 k( 312) = ( 0.4090909 0.3775982 0.5373492), wk = 0.0026316 k( 313) = ( 0.4166667 0.3845907 0.5278332), wk = 0.0026316 k( 314) = ( 0.4242424 0.3915833 0.5183173), wk = 0.0026316 k( 315) = ( 0.4318182 0.3985758 0.5088013), wk = 0.0026316 k( 316) = ( 0.4393939 0.4055684 0.4992854), wk = 0.0026316 k( 317) = ( 0.4469697 0.4125610 0.4897694), wk = 0.0026316 k( 318) = ( 0.4545455 0.4195535 0.4802535), wk = 0.0026316 k( 319) = ( 0.4621212 0.4265461 0.4707375), wk = 0.0026316 k( 320) = ( 0.4696970 0.4335386 0.4612216), wk = 0.0026316 k( 321) = ( 0.4772727 0.4405312 0.4517056), wk = 0.0026316 k( 322) = ( 0.4848485 0.4475237 0.4421897), wk = 0.0026316 k( 323) = ( 0.4924242 0.4545163 0.4326737), wk = 0.0026316 k( 324) = ( 0.5000000 0.4615089 0.4231578), wk = 0.0026316 k( 325) = ( 0.5000000 0.4615089 0.4231578), wk = 0.0026316 k( 326) = ( 0.5000000 0.4615089 0.4090525), wk = 0.0026316 k( 327) = ( 0.5000000 0.4615089 0.3949473), wk = 0.0026316 k( 328) = ( 0.5000000 0.4615089 0.3808420), wk = 0.0026316 k( 329) = ( 0.5000000 0.4615089 0.3667367), wk = 0.0026316 k( 330) = ( 0.5000000 0.4615089 0.3526315), wk = 0.0026316 k( 331) = ( 0.5000000 0.4615089 0.3385262), wk = 0.0026316 k( 332) = ( 0.5000000 0.4615089 0.3244210), wk = 0.0026316 k( 333) = ( 0.5000000 0.4615089 0.3103157), wk = 0.0026316 k( 334) = ( 0.5000000 0.4615089 0.2962105), wk = 0.0026316 k( 335) = ( 0.5000000 0.4615089 0.2821052), wk = 0.0026316 k( 336) = ( 0.5000000 0.4615089 0.2679999), wk = 0.0026316 k( 337) = ( 0.5000000 0.4615089 0.2538947), wk = 0.0026316 k( 338) = ( 0.5000000 0.4615089 0.2397894), wk = 0.0026316 k( 339) = ( 0.5000000 0.4615089 0.2256842), wk = 0.0026316 k( 340) = ( 0.5000000 0.4615089 0.2115789), wk = 0.0026316 k( 341) = ( 0.5000000 0.4615089 0.1974736), wk = 0.0026316 k( 342) = ( 0.5000000 0.4615089 0.1833684), wk = 0.0026316 k( 343) = ( 0.5000000 0.4615089 0.1692631), wk = 0.0026316 k( 344) = ( 0.5000000 0.4615089 0.1551579), wk = 0.0026316 k( 345) = ( 0.5000000 0.4615089 0.1410526), wk = 0.0026316 k( 346) = ( 0.5000000 0.4615089 0.1269473), wk = 0.0026316 k( 347) = ( 0.5000000 0.4615089 0.1128421), wk = 0.0026316 k( 348) = ( 0.5000000 0.4615089 0.0987368), wk = 0.0026316 k( 349) = ( 0.5000000 0.4615089 0.0846316), wk = 0.0026316 k( 350) = ( 0.5000000 0.4615089 0.0705263), wk = 0.0026316 k( 351) = ( 0.5000000 0.4615089 0.0564210), wk = 0.0026316 k( 352) = ( 0.5000000 0.4615089 0.0423158), wk = 0.0026316 k( 353) = ( 0.5000000 0.4615089 0.0282105), wk = 0.0026316 k( 354) = ( 0.5000000 0.4615089 0.0141053), wk = 0.0026316 k( 355) = ( 0.5000000 0.4615089 -0.0000000), wk = 0.0026316 k( 356) = ( 0.0000000 0.0000000 0.7371841), wk = 0.0026316 k( 357) = ( 0.0104167 0.0096148 0.7371841), wk = 0.0026316 k( 358) = ( 0.0208333 0.0192295 0.7371841), wk = 0.0026316 k( 359) = ( 0.0312500 0.0288443 0.7371841), wk = 0.0026316 k( 360) = ( 0.0416667 0.0384591 0.7371841), wk = 0.0026316 k( 361) = ( 0.0520833 0.0480738 0.7371841), wk = 0.0026316 k( 362) = ( 0.0625000 0.0576886 0.7371841), wk = 0.0026316 k( 363) = ( 0.0729167 0.0673034 0.7371841), wk = 0.0026316 k( 364) = ( 0.0833333 0.0769181 0.7371841), wk = 0.0026316 k( 365) = ( 0.0937500 0.0865329 0.7371841), wk = 0.0026316 k( 366) = ( 0.1041667 0.0961477 0.7371841), wk = 0.0026316 k( 367) = ( 0.1145833 0.1057624 0.7371841), wk = 0.0026316 k( 368) = ( 0.1250000 0.1153772 0.7371841), wk = 0.0026316 k( 369) = ( 0.1354167 0.1249920 0.7371841), wk = 0.0026316 k( 370) = ( 0.1458333 0.1346068 0.7371841), wk = 0.0026316 k( 371) = ( 0.1562500 0.1442215 0.7371841), wk = 0.0026316 k( 372) = ( 0.1666667 0.1538363 0.7371841), wk = 0.0026316 k( 373) = ( 0.1770833 0.1634511 0.7371841), wk = 0.0026316 k( 374) = ( 0.1875000 0.1730658 0.7371841), wk = 0.0026316 k( 375) = ( 0.1979167 0.1826806 0.7371841), wk = 0.0026316 k( 376) = ( 0.2083333 0.1922954 0.7371841), wk = 0.0026316 k( 377) = ( 0.2187500 0.2019101 0.7371841), wk = 0.0026316 k( 378) = ( 0.2291667 0.2115249 0.7371841), wk = 0.0026316 k( 379) = ( 0.2395833 0.2211397 0.7371841), wk = 0.0026316 k( 380) = ( 0.2500000 0.2307544 0.7371841), wk = 0.0026316 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026316 k( 2) = ( 0.0000000 0.0000000 0.0096154), wk = 0.0026316 k( 3) = ( 0.0000000 0.0000000 0.0192308), wk = 0.0026316 k( 4) = ( 0.0000000 0.0000000 0.0288462), wk = 0.0026316 k( 5) = ( 0.0000000 0.0000000 0.0384615), wk = 0.0026316 k( 6) = ( 0.0000000 0.0000000 0.0480769), wk = 0.0026316 k( 7) = ( 0.0000000 0.0000000 0.0576923), wk = 0.0026316 k( 8) = ( 0.0000000 0.0000000 0.0673077), wk = 0.0026316 k( 9) = ( 0.0000000 0.0000000 0.0769231), wk = 0.0026316 k( 10) = ( 0.0000000 0.0000000 0.0865385), wk = 0.0026316 k( 11) = ( 0.0000000 0.0000000 0.0961538), wk = 0.0026316 k( 12) = ( 0.0000000 0.0000000 0.1057692), wk = 0.0026316 k( 13) = ( 0.0000000 0.0000000 0.1153846), wk = 0.0026316 k( 14) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0026316 k( 15) = ( 0.0000000 0.0000000 0.1346154), wk = 0.0026316 k( 16) = ( 0.0000000 0.0000000 0.1442308), wk = 0.0026316 k( 17) = ( 0.0000000 0.0000000 0.1538461), wk = 0.0026316 k( 18) = ( 0.0000000 0.0000000 0.1634615), wk = 0.0026316 k( 19) = ( 0.0000000 0.0000000 0.1730769), wk = 0.0026316 k( 20) = ( 0.0000000 0.0000000 0.1826923), wk = 0.0026316 k( 21) = ( 0.0000000 0.0000000 0.1923077), wk = 0.0026316 k( 22) = ( 0.0000000 0.0000000 0.2019231), wk = 0.0026316 k( 23) = ( 0.0000000 0.0000000 0.2115385), wk = 0.0026316 k( 24) = ( 0.0000000 0.0000000 0.2211539), wk = 0.0026316 k( 25) = ( 0.0000000 0.0000000 0.2307692), wk = 0.0026316 k( 26) = ( 0.0000000 0.0000000 0.2403846), wk = 0.0026316 k( 27) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0026316 k( 28) = ( 0.0000000 0.0000000 0.2596154), wk = 0.0026316 k( 29) = ( 0.0000000 0.0000000 0.2692308), wk = 0.0026316 k( 30) = ( 0.0000000 0.0000000 0.2788462), wk = 0.0026316 k( 31) = ( 0.0000000 0.0000000 0.2884615), wk = 0.0026316 k( 32) = ( 0.0000000 0.0000000 0.2980769), wk = 0.0026316 k( 33) = ( 0.0000000 0.0000000 0.3076923), wk = 0.0026316 k( 34) = ( 0.0000000 0.0000000 0.3173077), wk = 0.0026316 k( 35) = ( 0.0000000 0.0000000 0.3269231), wk = 0.0026316 k( 36) = ( 0.0000000 0.0000000 0.3365385), wk = 0.0026316 k( 37) = ( 0.0000000 0.0000000 0.3461538), wk = 0.0026316 k( 38) = ( 0.0000000 0.0000000 0.3557692), wk = 0.0026316 k( 39) = ( 0.0000000 0.0000000 0.3653846), wk = 0.0026316 k( 40) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0026316 k( 41) = ( 0.0000000 0.0000000 0.3846154), wk = 0.0026316 k( 42) = ( 0.0000000 0.0000000 0.3942308), wk = 0.0026316 k( 43) = ( 0.0000000 0.0000000 0.4038462), wk = 0.0026316 k( 44) = ( 0.0000000 0.0000000 0.4134615), wk = 0.0026316 k( 45) = ( 0.0000000 0.0000000 0.4230769), wk = 0.0026316 k( 46) = ( 0.0000000 0.0000000 0.4326923), wk = 0.0026316 k( 47) = ( 0.0000000 0.0000000 0.4423077), wk = 0.0026316 k( 48) = ( 0.0000000 0.0000000 0.4519231), wk = 0.0026316 k( 49) = ( 0.0000000 0.0000000 0.4615385), wk = 0.0026316 k( 50) = ( 0.0000000 0.0000000 0.4711539), wk = 0.0026316 k( 51) = ( 0.0000000 0.0000000 0.4807692), wk = 0.0026316 k( 52) = ( 0.0000000 0.0000000 0.4903846), wk = 0.0026316 k( 53) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026316 k( 54) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026316 k( 55) = ( -0.0096814 0.0096814 0.5000000), wk = 0.0026316 k( 56) = ( -0.0193628 0.0193628 0.5000000), wk = 0.0026316 k( 57) = ( -0.0290442 0.0290442 0.5000000), wk = 0.0026316 k( 58) = ( -0.0387255 0.0387255 0.5000000), wk = 0.0026316 k( 59) = ( -0.0484069 0.0484069 0.5000000), wk = 0.0026316 k( 60) = ( -0.0580883 0.0580883 0.5000000), wk = 0.0026316 k( 61) = ( -0.0677697 0.0677697 0.5000000), wk = 0.0026316 k( 62) = ( -0.0774511 0.0774511 0.5000000), wk = 0.0026316 k( 63) = ( -0.0871325 0.0871325 0.5000000), wk = 0.0026316 k( 64) = ( -0.0968138 0.0968138 0.5000000), wk = 0.0026316 k( 65) = ( -0.1064952 0.1064952 0.5000000), wk = 0.0026316 k( 66) = ( -0.1161766 0.1161766 0.5000000), wk = 0.0026316 k( 67) = ( -0.1258580 0.1258580 0.5000000), wk = 0.0026316 k( 68) = ( -0.1355394 0.1355394 0.5000000), wk = 0.0026316 k( 69) = ( -0.1452208 0.1452208 0.5000000), wk = 0.0026316 k( 70) = ( -0.1549021 0.1549021 0.5000000), wk = 0.0026316 k( 71) = ( -0.1645835 0.1645835 0.5000000), wk = 0.0026316 k( 72) = ( -0.1742649 0.1742649 0.5000000), wk = 0.0026316 k( 73) = ( -0.1839463 0.1839463 0.5000000), wk = 0.0026316 k( 74) = ( -0.1936277 0.1936277 0.5000000), wk = 0.0026316 k( 75) = ( -0.2033090 0.2033091 0.5000000), wk = 0.0026316 k( 76) = ( -0.2129904 0.2129904 0.5000000), wk = 0.0026316 k( 77) = ( -0.2129904 0.2129904 0.5000000), wk = 0.0026316 k( 78) = ( -0.2198240 0.2198240 0.4931664), wk = 0.0026316 k( 79) = ( -0.2266576 0.2266576 0.4863329), wk = 0.0026316 k( 80) = ( -0.2334911 0.2334911 0.4794993), wk = 0.0026316 k( 81) = ( -0.2403247 0.2403247 0.4726658), wk = 0.0026316 k( 82) = ( -0.2471582 0.2471582 0.4658322), wk = 0.0026316 k( 83) = ( -0.2539918 0.2539918 0.4589986), wk = 0.0026316 k( 84) = ( -0.2608254 0.2608254 0.4521651), wk = 0.0026316 k( 85) = ( -0.2676589 0.2676589 0.4453315), wk = 0.0026316 k( 86) = ( -0.2744925 0.2744925 0.4384980), wk = 0.0026316 k( 87) = ( -0.2813260 0.2813261 0.4316644), wk = 0.0026316 k( 88) = ( -0.2881596 0.2881596 0.4248308), wk = 0.0026316 k( 89) = ( -0.2949932 0.2949932 0.4179973), wk = 0.0026316 k( 90) = ( -0.3018267 0.3018267 0.4111637), wk = 0.0026316 k( 91) = ( -0.3086603 0.3086603 0.4043302), wk = 0.0026316 k( 92) = ( -0.3154939 0.3154939 0.3974966), wk = 0.0026316 k( 93) = ( -0.3223274 0.3223274 0.3906630), wk = 0.0026316 k( 94) = ( -0.3291610 0.3291610 0.3838295), wk = 0.0026316 k( 95) = ( -0.3359945 0.3359945 0.3769959), wk = 0.0026316 k( 96) = ( -0.3428281 0.3428281 0.3701623), wk = 0.0026316 k( 97) = ( -0.3496617 0.3496617 0.3633288), wk = 0.0026316 k( 98) = ( -0.3564952 0.3564952 0.3564952), wk = 0.0026316 k( 99) = ( -0.3564952 0.3564952 0.3564952), wk = 0.0026316 k( 100) = ( -0.3496395 0.3496395 0.3496395), wk = 0.0026316 k( 101) = ( -0.3427839 0.3427839 0.3427839), wk = 0.0026316 k( 102) = ( -0.3359282 0.3359282 0.3359282), wk = 0.0026316 k( 103) = ( -0.3290725 0.3290725 0.3290725), wk = 0.0026316 k( 104) = ( -0.3222168 0.3222168 0.3222168), wk = 0.0026316 k( 105) = ( -0.3153611 0.3153611 0.3153611), wk = 0.0026316 k( 106) = ( -0.3085055 0.3085055 0.3085055), wk = 0.0026316 k( 107) = ( -0.3016498 0.3016498 0.3016498), wk = 0.0026316 k( 108) = ( -0.2947941 0.2947941 0.2947941), wk = 0.0026316 k( 109) = ( -0.2879384 0.2879384 0.2879384), wk = 0.0026316 k( 110) = ( -0.2810828 0.2810828 0.2810828), wk = 0.0026316 k( 111) = ( -0.2742271 0.2742271 0.2742271), wk = 0.0026316 k( 112) = ( -0.2673714 0.2673714 0.2673714), wk = 0.0026316 k( 113) = ( -0.2605157 0.2605157 0.2605157), wk = 0.0026316 k( 114) = ( -0.2536601 0.2536601 0.2536601), wk = 0.0026316 k( 115) = ( -0.2468044 0.2468044 0.2468044), wk = 0.0026316 k( 116) = ( -0.2399487 0.2399487 0.2399487), wk = 0.0026316 k( 117) = ( -0.2330930 0.2330930 0.2330930), wk = 0.0026316 k( 118) = ( -0.2262374 0.2262374 0.2262374), wk = 0.0026316 k( 119) = ( -0.2193817 0.2193817 0.2193817), wk = 0.0026316 k( 120) = ( -0.2125260 0.2125260 0.2125260), wk = 0.0026316 k( 121) = ( -0.2056703 0.2056703 0.2056703), wk = 0.0026316 k( 122) = ( -0.1988146 0.1988146 0.1988146), wk = 0.0026316 k( 123) = ( -0.1919590 0.1919590 0.1919590), wk = 0.0026316 k( 124) = ( -0.1851033 0.1851033 0.1851033), wk = 0.0026316 k( 125) = ( -0.1782476 0.1782476 0.1782476), wk = 0.0026316 k( 126) = ( -0.1713919 0.1713919 0.1713919), wk = 0.0026316 k( 127) = ( -0.1645362 0.1645363 0.1645362), wk = 0.0026316 k( 128) = ( -0.1576806 0.1576806 0.1576806), wk = 0.0026316 k( 129) = ( -0.1508249 0.1508249 0.1508249), wk = 0.0026316 k( 130) = ( -0.1439692 0.1439692 0.1439692), wk = 0.0026316 k( 131) = ( -0.1371136 0.1371136 0.1371136), wk = 0.0026316 k( 132) = ( -0.1302579 0.1302579 0.1302579), wk = 0.0026316 k( 133) = ( -0.1234022 0.1234022 0.1234022), wk = 0.0026316 k( 134) = ( -0.1165465 0.1165465 0.1165465), wk = 0.0026316 k( 135) = ( -0.1096908 0.1096908 0.1096908), wk = 0.0026316 k( 136) = ( -0.1028352 0.1028352 0.1028352), wk = 0.0026316 k( 137) = ( -0.0959795 0.0959795 0.0959795), wk = 0.0026316 k( 138) = ( -0.0891238 0.0891238 0.0891238), wk = 0.0026316 k( 139) = ( -0.0822681 0.0822681 0.0822681), wk = 0.0026316 k( 140) = ( -0.0754125 0.0754125 0.0754125), wk = 0.0026316 k( 141) = ( -0.0685568 0.0685568 0.0685568), wk = 0.0026316 k( 142) = ( -0.0617011 0.0617011 0.0617011), wk = 0.0026316 k( 143) = ( -0.0548454 0.0548454 0.0548454), wk = 0.0026316 k( 144) = ( -0.0479897 0.0479897 0.0479897), wk = 0.0026316 k( 145) = ( -0.0411341 0.0411341 0.0411341), wk = 0.0026316 k( 146) = ( -0.0342784 0.0342784 0.0342784), wk = 0.0026316 k( 147) = ( -0.0274227 0.0274227 0.0274227), wk = 0.0026316 k( 148) = ( -0.0205670 0.0205670 0.0205670), wk = 0.0026316 k( 149) = ( -0.0137114 0.0137114 0.0137114), wk = 0.0026316 k( 150) = ( -0.0068557 0.0068557 0.0068557), wk = 0.0026316 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026316 k( 152) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026316 k( 153) = ( 0.0104167 0.0104167 -0.0104167), wk = 0.0026316 k( 154) = ( 0.0208333 0.0208333 -0.0208333), wk = 0.0026316 k( 155) = ( 0.0312500 0.0312500 -0.0312500), wk = 0.0026316 k( 156) = ( 0.0416667 0.0416667 -0.0416667), wk = 0.0026316 k( 157) = ( 0.0520833 0.0520833 -0.0520833), wk = 0.0026316 k( 158) = ( 0.0625000 0.0625000 -0.0625000), wk = 0.0026316 k( 159) = ( 0.0729167 0.0729167 -0.0729167), wk = 0.0026316 k( 160) = ( 0.0833333 0.0833333 -0.0833333), wk = 0.0026316 k( 161) = ( 0.0937500 0.0937500 -0.0937500), wk = 0.0026316 k( 162) = ( 0.1041667 0.1041667 -0.1041667), wk = 0.0026316 k( 163) = ( 0.1145833 0.1145833 -0.1145833), wk = 0.0026316 k( 164) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0026316 k( 165) = ( 0.1354167 0.1354167 -0.1354167), wk = 0.0026316 k( 166) = ( 0.1458333 0.1458333 -0.1458333), wk = 0.0026316 k( 167) = ( 0.1562500 0.1562500 -0.1562500), wk = 0.0026316 k( 168) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0026316 k( 169) = ( 0.1770833 0.1770833 -0.1770833), wk = 0.0026316 k( 170) = ( 0.1875000 0.1875000 -0.1875000), wk = 0.0026316 k( 171) = ( 0.1979167 0.1979167 -0.1979167), wk = 0.0026316 k( 172) = ( 0.2083333 0.2083333 -0.2083333), wk = 0.0026316 k( 173) = ( 0.2187500 0.2187500 -0.2187500), wk = 0.0026316 k( 174) = ( 0.2291667 0.2291667 -0.2291667), wk = 0.0026316 k( 175) = ( 0.2395833 0.2395833 -0.2395833), wk = 0.0026316 k( 176) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0026316 k( 177) = ( 0.2604167 0.2604167 -0.2604167), wk = 0.0026316 k( 178) = ( 0.2708333 0.2708333 -0.2708333), wk = 0.0026316 k( 179) = ( 0.2812500 0.2812500 -0.2812500), wk = 0.0026316 k( 180) = ( 0.2916667 0.2916667 -0.2916667), wk = 0.0026316 k( 181) = ( 0.3020833 0.3020833 -0.3020833), wk = 0.0026316 k( 182) = ( 0.3125000 0.3125000 -0.3125000), wk = 0.0026316 k( 183) = ( 0.3229167 0.3229167 -0.3229167), wk = 0.0026316 k( 184) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0026316 k( 185) = ( 0.3437500 0.3437500 -0.3437500), wk = 0.0026316 k( 186) = ( 0.3541667 0.3541667 -0.3541667), wk = 0.0026316 k( 187) = ( 0.3645833 0.3645833 -0.3645833), wk = 0.0026316 k( 188) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0026316 k( 189) = ( 0.3854167 0.3854167 -0.3854167), wk = 0.0026316 k( 190) = ( 0.3958333 0.3958333 -0.3958333), wk = 0.0026316 k( 191) = ( 0.4062500 0.4062500 -0.4062500), wk = 0.0026316 k( 192) = ( 0.4166667 0.4166667 -0.4166667), wk = 0.0026316 k( 193) = ( 0.4270833 0.4270833 -0.4270833), wk = 0.0026316 k( 194) = ( 0.4375000 0.4375000 -0.4375000), wk = 0.0026316 k( 195) = ( 0.4479167 0.4479167 -0.4479167), wk = 0.0026316 k( 196) = ( 0.4583333 0.4583333 -0.4583333), wk = 0.0026316 k( 197) = ( 0.4687500 0.4687500 -0.4687500), wk = 0.0026316 k( 198) = ( 0.4791667 0.4791667 -0.4791667), wk = 0.0026316 k( 199) = ( 0.4895833 0.4895833 -0.4895833), wk = 0.0026316 k( 200) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0026316 k( 201) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0026316 k( 202) = ( 0.4931664 0.5068336 -0.4931664), wk = 0.0026316 k( 203) = ( 0.4863329 0.5136671 -0.4863329), wk = 0.0026316 k( 204) = ( 0.4794993 0.5205007 -0.4794993), wk = 0.0026316 k( 205) = ( 0.4726658 0.5273342 -0.4726658), wk = 0.0026316 k( 206) = ( 0.4658322 0.5341678 -0.4658322), wk = 0.0026316 k( 207) = ( 0.4589986 0.5410014 -0.4589986), wk = 0.0026316 k( 208) = ( 0.4521651 0.5478349 -0.4521651), wk = 0.0026316 k( 209) = ( 0.4453315 0.5546685 -0.4453315), wk = 0.0026316 k( 210) = ( 0.4384980 0.5615020 -0.4384980), wk = 0.0026316 k( 211) = ( 0.4316644 0.5683356 -0.4316644), wk = 0.0026316 k( 212) = ( 0.4248308 0.5751692 -0.4248308), wk = 0.0026316 k( 213) = ( 0.4179973 0.5820027 -0.4179973), wk = 0.0026316 k( 214) = ( 0.4111637 0.5888363 -0.4111637), wk = 0.0026316 k( 215) = ( 0.4043301 0.5956699 -0.4043302), wk = 0.0026316 k( 216) = ( 0.3974966 0.6025034 -0.3974966), wk = 0.0026316 k( 217) = ( 0.3906630 0.6093370 -0.3906630), wk = 0.0026316 k( 218) = ( 0.3838295 0.6161705 -0.3838295), wk = 0.0026316 k( 219) = ( 0.3769959 0.6230041 -0.3769959), wk = 0.0026316 k( 220) = ( 0.3701623 0.6298377 -0.3701623), wk = 0.0026316 k( 221) = ( 0.3633288 0.6366712 -0.3633288), wk = 0.0026316 k( 222) = ( 0.3564952 0.6435048 -0.3564952), wk = 0.0026316 k( 223) = ( 0.3564952 0.6435048 -0.3564952), wk = 0.0026316 k( 224) = ( 0.3442023 0.6385563 -0.3442023), wk = 0.0026316 k( 225) = ( 0.3319093 0.6336079 -0.3319093), wk = 0.0026316 k( 226) = ( 0.3196164 0.6286595 -0.3196164), wk = 0.0026316 k( 227) = ( 0.3073235 0.6237110 -0.3073235), wk = 0.0026316 k( 228) = ( 0.2950305 0.6187626 -0.2950305), wk = 0.0026316 k( 229) = ( 0.2827376 0.6138141 -0.2827376), wk = 0.0026316 k( 230) = ( 0.2704447 0.6088657 -0.2704447), wk = 0.0026316 k( 231) = ( 0.2581517 0.6039173 -0.2581517), wk = 0.0026316 k( 232) = ( 0.2458588 0.5989688 -0.2458588), wk = 0.0026316 k( 233) = ( 0.2335658 0.5940204 -0.2335658), wk = 0.0026316 k( 234) = ( 0.2212729 0.5890719 -0.2212729), wk = 0.0026316 k( 235) = ( 0.2089800 0.5841235 -0.2089800), wk = 0.0026316 k( 236) = ( 0.1966870 0.5791751 -0.1966870), wk = 0.0026316 k( 237) = ( 0.1843941 0.5742266 -0.1843941), wk = 0.0026316 k( 238) = ( 0.1721011 0.5692782 -0.1721011), wk = 0.0026316 k( 239) = ( 0.1598082 0.5643297 -0.1598082), wk = 0.0026316 k( 240) = ( 0.1475153 0.5593813 -0.1475153), wk = 0.0026316 k( 241) = ( 0.1352223 0.5544328 -0.1352223), wk = 0.0026316 k( 242) = ( 0.1229294 0.5494844 -0.1229294), wk = 0.0026316 k( 243) = ( 0.1106364 0.5445360 -0.1106365), wk = 0.0026316 k( 244) = ( 0.0983435 0.5395875 -0.0983435), wk = 0.0026316 k( 245) = ( 0.0860506 0.5346391 -0.0860506), wk = 0.0026316 k( 246) = ( 0.0737576 0.5296906 -0.0737576), wk = 0.0026316 k( 247) = ( 0.0614647 0.5247422 -0.0614647), wk = 0.0026316 k( 248) = ( 0.0491718 0.5197938 -0.0491718), wk = 0.0026316 k( 249) = ( 0.0368788 0.5148453 -0.0368788), wk = 0.0026316 k( 250) = ( 0.0245859 0.5098969 -0.0245859), wk = 0.0026316 k( 251) = ( 0.0122929 0.5049484 -0.0122929), wk = 0.0026316 k( 252) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0026316 k( 253) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0026316 k( 254) = ( 0.0067568 0.4932432 0.0067568), wk = 0.0026316 k( 255) = ( 0.0135135 0.4864865 0.0135135), wk = 0.0026316 k( 256) = ( 0.0202703 0.4797297 0.0202703), wk = 0.0026316 k( 257) = ( 0.0270270 0.4729730 0.0270270), wk = 0.0026316 k( 258) = ( 0.0337838 0.4662162 0.0337838), wk = 0.0026316 k( 259) = ( 0.0405405 0.4594595 0.0405405), wk = 0.0026316 k( 260) = ( 0.0472973 0.4527027 0.0472973), wk = 0.0026316 k( 261) = ( 0.0540540 0.4459460 0.0540541), wk = 0.0026316 k( 262) = ( 0.0608108 0.4391892 0.0608108), wk = 0.0026316 k( 263) = ( 0.0675676 0.4324324 0.0675676), wk = 0.0026316 k( 264) = ( 0.0743243 0.4256757 0.0743243), wk = 0.0026316 k( 265) = ( 0.0810811 0.4189189 0.0810811), wk = 0.0026316 k( 266) = ( 0.0878378 0.4121622 0.0878378), wk = 0.0026316 k( 267) = ( 0.0945946 0.4054054 0.0945946), wk = 0.0026316 k( 268) = ( 0.1013514 0.3986487 0.1013514), wk = 0.0026316 k( 269) = ( 0.1081081 0.3918919 0.1081081), wk = 0.0026316 k( 270) = ( 0.1148649 0.3851351 0.1148649), wk = 0.0026316 k( 271) = ( 0.1216216 0.3783784 0.1216216), wk = 0.0026316 k( 272) = ( 0.1283784 0.3716216 0.1283784), wk = 0.0026316 k( 273) = ( 0.1351351 0.3648649 0.1351351), wk = 0.0026316 k( 274) = ( 0.1418919 0.3581081 0.1418919), wk = 0.0026316 k( 275) = ( 0.1486486 0.3513514 0.1486487), wk = 0.0026316 k( 276) = ( 0.1554054 0.3445946 0.1554054), wk = 0.0026316 k( 277) = ( 0.1621622 0.3378378 0.1621622), wk = 0.0026316 k( 278) = ( 0.1689189 0.3310811 0.1689189), wk = 0.0026316 k( 279) = ( 0.1756757 0.3243243 0.1756757), wk = 0.0026316 k( 280) = ( 0.1824324 0.3175676 0.1824324), wk = 0.0026316 k( 281) = ( 0.1891892 0.3108108 0.1891892), wk = 0.0026316 k( 282) = ( 0.1959460 0.3040541 0.1959460), wk = 0.0026316 k( 283) = ( 0.2027027 0.2972973 0.2027027), wk = 0.0026316 k( 284) = ( 0.2094595 0.2905405 0.2094595), wk = 0.0026316 k( 285) = ( 0.2162162 0.2837838 0.2162162), wk = 0.0026316 k( 286) = ( 0.2229730 0.2770270 0.2229730), wk = 0.0026316 k( 287) = ( 0.2297297 0.2702703 0.2297297), wk = 0.0026316 k( 288) = ( 0.2364865 0.2635135 0.2364865), wk = 0.0026316 k( 289) = ( 0.2432432 0.2567568 0.2432432), wk = 0.0026316 k( 290) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0026316 k( 291) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0026316 k( 292) = ( 0.2575758 0.2575758 0.2359700), wk = 0.0026316 k( 293) = ( 0.2651515 0.2651515 0.2219400), wk = 0.0026316 k( 294) = ( 0.2727273 0.2727273 0.2079100), wk = 0.0026316 k( 295) = ( 0.2803030 0.2803030 0.1938799), wk = 0.0026316 k( 296) = ( 0.2878788 0.2878788 0.1798499), wk = 0.0026316 k( 297) = ( 0.2954545 0.2954545 0.1658199), wk = 0.0026316 k( 298) = ( 0.3030303 0.3030303 0.1517899), wk = 0.0026316 k( 299) = ( 0.3106061 0.3106061 0.1377599), wk = 0.0026316 k( 300) = ( 0.3181818 0.3181818 0.1237299), wk = 0.0026316 k( 301) = ( 0.3257576 0.3257576 0.1096999), wk = 0.0026316 k( 302) = ( 0.3333333 0.3333333 0.0956699), wk = 0.0026316 k( 303) = ( 0.3409091 0.3409091 0.0816398), wk = 0.0026316 k( 304) = ( 0.3484849 0.3484849 0.0676098), wk = 0.0026316 k( 305) = ( 0.3560606 0.3560606 0.0535798), wk = 0.0026316 k( 306) = ( 0.3636364 0.3636364 0.0395498), wk = 0.0026316 k( 307) = ( 0.3712121 0.3712121 0.0255198), wk = 0.0026316 k( 308) = ( 0.3787879 0.3787879 0.0114898), wk = 0.0026316 k( 309) = ( 0.3863636 0.3863636 -0.0025402), wk = 0.0026316 k( 310) = ( 0.3939394 0.3939394 -0.0165703), wk = 0.0026316 k( 311) = ( 0.4015151 0.4015152 -0.0306003), wk = 0.0026316 k( 312) = ( 0.4090909 0.4090909 -0.0446303), wk = 0.0026316 k( 313) = ( 0.4166667 0.4166667 -0.0586603), wk = 0.0026316 k( 314) = ( 0.4242424 0.4242424 -0.0726903), wk = 0.0026316 k( 315) = ( 0.4318182 0.4318182 -0.0867203), wk = 0.0026316 k( 316) = ( 0.4393939 0.4393939 -0.1007503), wk = 0.0026316 k( 317) = ( 0.4469697 0.4469697 -0.1147803), wk = 0.0026316 k( 318) = ( 0.4545455 0.4545455 -0.1288104), wk = 0.0026316 k( 319) = ( 0.4621212 0.4621212 -0.1428404), wk = 0.0026316 k( 320) = ( 0.4696970 0.4696970 -0.1568704), wk = 0.0026316 k( 321) = ( 0.4772727 0.4772727 -0.1709004), wk = 0.0026316 k( 322) = ( 0.4848485 0.4848485 -0.1849304), wk = 0.0026316 k( 323) = ( 0.4924242 0.4924242 -0.1989604), wk = 0.0026316 k( 324) = ( 0.5000000 0.5000000 -0.2129904), wk = 0.0026316 k( 325) = ( 0.5000000 0.5000000 -0.2129904), wk = 0.0026316 k( 326) = ( 0.5000000 0.5000000 -0.2225574), wk = 0.0026316 k( 327) = ( 0.5000000 0.5000000 -0.2321244), wk = 0.0026316 k( 328) = ( 0.5000000 0.5000000 -0.2416914), wk = 0.0026316 k( 329) = ( 0.5000000 0.5000000 -0.2512584), wk = 0.0026316 k( 330) = ( 0.5000000 0.5000000 -0.2608254), wk = 0.0026316 k( 331) = ( 0.5000000 0.5000000 -0.2703924), wk = 0.0026316 k( 332) = ( 0.5000000 0.5000000 -0.2799593), wk = 0.0026316 k( 333) = ( 0.5000000 0.5000000 -0.2895263), wk = 0.0026316 k( 334) = ( 0.5000000 0.5000000 -0.2990933), wk = 0.0026316 k( 335) = ( 0.5000000 0.5000000 -0.3086603), wk = 0.0026316 k( 336) = ( 0.5000000 0.5000000 -0.3182273), wk = 0.0026316 k( 337) = ( 0.5000000 0.5000000 -0.3277943), wk = 0.0026316 k( 338) = ( 0.5000000 0.5000000 -0.3373613), wk = 0.0026316 k( 339) = ( 0.5000000 0.5000000 -0.3469282), wk = 0.0026316 k( 340) = ( 0.5000000 0.5000000 -0.3564952), wk = 0.0026316 k( 341) = ( 0.5000000 0.5000000 -0.3660622), wk = 0.0026316 k( 342) = ( 0.5000000 0.5000000 -0.3756292), wk = 0.0026316 k( 343) = ( 0.5000000 0.5000000 -0.3851962), wk = 0.0026316 k( 344) = ( 0.5000000 0.5000000 -0.3947632), wk = 0.0026316 k( 345) = ( 0.5000000 0.5000000 -0.4043302), wk = 0.0026316 k( 346) = ( 0.5000000 0.5000000 -0.4138971), wk = 0.0026316 k( 347) = ( 0.5000000 0.5000000 -0.4234641), wk = 0.0026316 k( 348) = ( 0.5000000 0.5000000 -0.4330311), wk = 0.0026316 k( 349) = ( 0.5000000 0.5000000 -0.4425981), wk = 0.0026316 k( 350) = ( 0.5000000 0.5000000 -0.4521651), wk = 0.0026316 k( 351) = ( 0.5000000 0.5000000 -0.4617321), wk = 0.0026316 k( 352) = ( 0.5000000 0.5000000 -0.4712990), wk = 0.0026316 k( 353) = ( 0.5000000 0.5000000 -0.4808660), wk = 0.0026316 k( 354) = ( 0.5000000 0.5000000 -0.4904330), wk = 0.0026316 k( 355) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0026316 k( 356) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026316 k( 357) = ( 0.0104167 0.0104167 0.4895833), wk = 0.0026316 k( 358) = ( 0.0208333 0.0208333 0.4791667), wk = 0.0026316 k( 359) = ( 0.0312500 0.0312500 0.4687500), wk = 0.0026316 k( 360) = ( 0.0416667 0.0416667 0.4583333), wk = 0.0026316 k( 361) = ( 0.0520833 0.0520833 0.4479167), wk = 0.0026316 k( 362) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0026316 k( 363) = ( 0.0729167 0.0729167 0.4270833), wk = 0.0026316 k( 364) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0026316 k( 365) = ( 0.0937500 0.0937500 0.4062500), wk = 0.0026316 k( 366) = ( 0.1041667 0.1041667 0.3958333), wk = 0.0026316 k( 367) = ( 0.1145833 0.1145833 0.3854167), wk = 0.0026316 k( 368) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0026316 k( 369) = ( 0.1354167 0.1354167 0.3645833), wk = 0.0026316 k( 370) = ( 0.1458333 0.1458333 0.3541667), wk = 0.0026316 k( 371) = ( 0.1562500 0.1562500 0.3437500), wk = 0.0026316 k( 372) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0026316 k( 373) = ( 0.1770833 0.1770833 0.3229167), wk = 0.0026316 k( 374) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0026316 k( 375) = ( 0.1979167 0.1979167 0.3020833), wk = 0.0026316 k( 376) = ( 0.2083333 0.2083333 0.2916667), wk = 0.0026316 k( 377) = ( 0.2187500 0.2187500 0.2812500), wk = 0.0026316 k( 378) = ( 0.2291667 0.2291667 0.2708333), wk = 0.0026316 k( 379) = ( 0.2395833 0.2395833 0.2604167), wk = 0.0026316 k( 380) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0026316 Dense grid: 41881 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 18403 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 96, 40) NL pseudopotentials 0.08 Mb ( 48, 104) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 873) G-vector shells 0.00 Mb ( 420) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.23 Mb ( 96, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.13 Mb ( 104, 2, 40) Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : ./BPO4.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 43.8 secs Computing kpt #: 2 total cpu time spent up to now is 45.2 secs Computing kpt #: 3 total cpu time spent up to now is 46.4 secs Computing kpt #: 4 total cpu time spent up to now is 47.4 secs Computing kpt #: 5 total cpu time spent up to now is 48.5 secs Computing kpt #: 6 total cpu time spent up to now is 49.6 secs Computing kpt #: 7 total cpu time spent up to now is 50.9 secs Computing kpt #: 8 total cpu time spent up to now is 52.1 secs Computing kpt #: 9 total cpu time spent up to now is 53.3 secs Computing kpt #: 10 total cpu time spent up to now is 54.5 secs Computing kpt #: 11 total cpu time spent up to now is 55.8 secs Computing kpt #: 12 total cpu time spent up to now is 56.9 secs Computing kpt #: 13 total cpu time spent up to now is 58.1 secs Computing kpt #: 14 total cpu time spent up to now is 59.2 secs Computing kpt #: 15 total cpu time spent up to now is 60.3 secs Computing kpt #: 16 total cpu time spent up to now is 61.5 secs Computing kpt #: 17 total cpu time spent up to now is 62.6 secs Computing kpt #: 18 total cpu time spent up to now is 63.8 secs Computing kpt #: 19 total cpu time spent up to now is 65.3 secs Computing kpt #: 20 total cpu time spent up to now is 67.2 secs Computing kpt #: 21 total cpu time spent up to now is 68.4 secs Computing kpt #: 22 total cpu time spent up to now is 69.7 secs Computing kpt #: 23 total cpu time spent up to now is 71.0 secs Computing kpt #: 24 total cpu time spent up to now is 72.2 secs Computing kpt #: 25 total cpu time spent up to now is 73.4 secs Computing kpt #: 26 total cpu time spent up to now is 74.6 secs Computing kpt #: 27 total cpu time spent up to now is 75.8 secs Computing kpt #: 28 total cpu time spent up to now is 77.1 secs Computing kpt #: 29 total cpu time spent up to now is 78.4 secs Computing kpt #: 30 total cpu time spent up to now is 79.5 secs Computing kpt #: 31 total cpu time spent up to now is 80.8 secs Computing kpt #: 32 total cpu time spent up to now is 82.2 secs Computing kpt #: 33 total cpu time spent up to now is 83.4 secs Computing kpt #: 34 total cpu time spent up to now is 84.8 secs Computing kpt #: 35 total cpu time spent up to now is 86.0 secs Computing kpt #: 36 total cpu time spent up to now is 87.2 secs Computing kpt #: 37 total cpu time spent up to now is 88.4 secs Computing kpt #: 38 total cpu time spent up to now is 89.5 secs Computing kpt #: 39 total cpu time spent up to now is 90.7 secs Computing kpt #: 40 total cpu time spent up to now is 91.9 secs Computing kpt #: 41 total cpu time spent up to now is 93.1 secs Computing kpt #: 42 total cpu time spent up to now is 94.2 secs Computing kpt #: 43 total cpu time spent up to now is 95.4 secs Computing kpt #: 44 total cpu time spent up to now is 96.6 secs Computing kpt #: 45 total cpu time spent up to now is 97.7 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 100.6 secs Computing kpt #: 48 total cpu time spent up to now is 101.8 secs Computing kpt #: 49 total cpu time spent up to now is 103.0 secs Computing kpt #: 50 total cpu time spent up to now is 104.5 secs Computing kpt #: 51 total cpu time spent up to now is 105.7 secs Computing kpt #: 52 total cpu time spent up to now is 106.9 secs Computing kpt #: 53 total cpu time spent up to now is 108.2 secs Computing kpt #: 54 total cpu time spent up to now is 109.4 secs Computing kpt #: 55 total cpu time spent up to now is 110.6 secs Computing kpt #: 56 total cpu time spent up to now is 111.9 secs Computing kpt #: 57 total cpu time spent up to now is 113.0 secs Computing kpt #: 58 total cpu time spent up to now is 114.2 secs Computing kpt #: 59 total cpu time spent up to now is 115.5 secs Computing kpt #: 60 total cpu time spent up to now is 116.8 secs Computing kpt #: 61 total cpu time spent up to now is 118.2 secs Computing kpt #: 62 total cpu time spent up to now is 119.6 secs Computing kpt #: 63 total cpu time spent up to now is 120.8 secs Computing kpt #: 64 total cpu time spent up to now is 122.1 secs Computing kpt #: 65 total cpu time spent up to now is 123.4 secs Computing kpt #: 66 total cpu time spent up to now is 124.8 secs Computing kpt #: 67 total cpu time spent up to now is 126.0 secs Computing kpt #: 68 total cpu time spent up to now is 127.4 secs Computing kpt #: 69 total cpu time spent up to now is 128.7 secs Computing kpt #: 70 total cpu time spent up to now is 129.9 secs Computing kpt #: 71 total cpu time spent up to now is 131.1 secs Computing kpt #: 72 total cpu time spent up to now is 132.3 secs Computing kpt #: 73 total cpu time spent up to now is 133.4 secs Computing kpt #: 74 total cpu time spent up to now is 134.5 secs Computing kpt #: 75 total cpu time spent up to now is 135.7 secs Computing kpt #: 76 total cpu time spent up to now is 136.8 secs Computing kpt #: 77 total cpu time spent up to now is 137.9 secs Computing kpt #: 78 total cpu time spent up to now is 139.0 secs Computing kpt #: 79 total cpu time spent up to now is 140.1 secs Computing kpt #: 80 total cpu time spent up to now is 141.2 secs Computing kpt #: 81 total cpu time spent up to now is 142.3 secs Computing kpt #: 82 total cpu time spent up to now is 143.6 secs Computing kpt #: 83 total cpu time spent up to now is 144.8 secs Computing kpt #: 84 total cpu time spent up to now is 145.8 secs Computing kpt #: 85 total cpu time spent up to now is 146.9 secs Computing kpt #: 86 total cpu time spent up to now is 148.0 secs Computing kpt #: 87 total cpu time spent up to now is 149.1 secs Computing kpt #: 88 total cpu time spent up to now is 150.4 secs Computing kpt #: 89 total cpu time spent up to now is 151.6 secs Computing kpt #: 90 total cpu time spent up to now is 152.7 secs Computing kpt #: 91 total cpu time spent up to now is 153.8 secs Computing kpt #: 92 total cpu time spent up to now is 155.1 secs Computing kpt #: 93 total cpu time spent up to now is 156.2 secs Computing kpt #: 94 total cpu time spent up to now is 157.3 secs Computing kpt #: 95 total cpu time spent up to now is 158.5 secs Computing kpt #: 96 total cpu time spent up to now is 159.7 secs Computing kpt #: 97 total cpu time spent up to now is 160.8 secs Computing kpt #: 98 total cpu time spent up to now is 162.1 secs Computing kpt #: 99 total cpu time spent up to now is 163.2 secs Computing kpt #: 100 total cpu time spent up to now is 164.3 secs Computing kpt #: 101 total cpu time spent up to now is 165.4 secs Computing kpt #: 102 total cpu time spent up to now is 166.6 secs Computing kpt #: 103 total cpu time spent up to now is 167.9 secs Computing kpt #: 104 total cpu time spent up to now is 169.2 secs Computing kpt #: 105 total cpu time spent up to now is 170.6 secs Computing kpt #: 106 total cpu time spent up to now is 171.9 secs Computing kpt #: 107 total cpu time spent up to now is 173.0 secs Computing kpt #: 108 total cpu time spent up to now is 174.3 secs Computing kpt #: 109 total cpu time spent up to now is 175.4 secs Computing kpt #: 110 total cpu time spent up to now is 176.5 secs Computing kpt #: 111 total cpu time spent up to now is 177.6 secs Computing kpt #: 112 total cpu time spent up to now is 178.9 secs Computing kpt #: 113 total cpu time spent up to now is 180.0 secs Computing kpt #: 114 total cpu time spent up to now is 181.3 secs Computing kpt #: 115 total cpu time spent up to now is 182.5 secs Computing kpt #: 116 total cpu time spent up to now is 183.6 secs Computing kpt #: 117 total cpu time spent up to now is 184.7 secs Computing kpt #: 118 total cpu time spent up to now is 185.8 secs Computing kpt #: 119 total cpu time spent up to now is 187.0 secs Computing kpt #: 120 total cpu time spent up to now is 188.1 secs Computing kpt #: 121 total cpu time spent up to now is 189.3 secs Computing kpt #: 122 total cpu time spent up to now is 190.4 secs Computing kpt #: 123 total cpu time spent up to now is 191.7 secs Computing kpt #: 124 total cpu time spent up to now is 193.4 secs Computing kpt #: 125 total cpu time spent up to now is 194.9 secs Computing kpt #: 126 total cpu time spent up to now is 196.0 secs Computing kpt #: 127 total cpu time spent up to now is 197.3 secs Computing kpt #: 128 total cpu time spent up to now is 198.5 secs Computing kpt #: 129 total cpu time spent up to now is 200.5 secs Computing kpt #: 130 total cpu time spent up to now is 201.8 secs Computing kpt #: 131 total cpu time spent up to now is 203.0 secs Computing kpt #: 132 total cpu time spent up to now is 204.5 secs Computing kpt #: 133 total cpu time spent up to now is 205.6 secs Computing kpt #: 134 total cpu time spent up to now is 207.2 secs Computing kpt #: 135 total cpu time spent up to now is 208.5 secs Computing kpt #: 136 total cpu time spent up to now is 209.7 secs Computing kpt #: 137 total cpu time spent up to now is 210.9 secs Computing kpt #: 138 total cpu time spent up to now is 212.2 secs Computing kpt #: 139 total cpu time spent up to now is 213.4 secs Computing kpt #: 140 total cpu time spent up to now is 214.6 secs Computing kpt #: 141 total cpu time spent up to now is 215.8 secs Computing kpt #: 142 total cpu time spent up to now is 216.9 secs Computing kpt #: 143 total cpu time spent up to now is 218.1 secs Computing kpt #: 144 total cpu time spent up to now is 219.2 secs Computing kpt #: 145 total cpu time spent up to now is 220.5 secs Computing kpt #: 146 total cpu time spent up to now is 221.8 secs Computing kpt #: 147 total cpu time spent up to now is 223.0 secs Computing kpt #: 148 total cpu time spent up to now is 224.1 secs Computing kpt #: 149 total cpu time spent up to now is 225.2 secs Computing kpt #: 150 total cpu time spent up to now is 226.7 secs Computing kpt #: 151 total cpu time spent up to now is 227.8 secs Computing kpt #: 152 total cpu time spent up to now is 228.9 secs Computing kpt #: 153 total cpu time spent up to now is 229.9 secs Computing kpt #: 154 total cpu time spent up to now is 231.0 secs Computing kpt #: 155 total cpu time spent up to now is 232.3 secs Computing kpt #: 156 total cpu time spent up to now is 233.4 secs Computing kpt #: 157 total cpu time spent up to now is 234.4 secs Computing kpt #: 158 total cpu time spent up to now is 235.5 secs Computing kpt #: 159 total cpu time spent up to now is 236.6 secs Computing kpt #: 160 total cpu time spent up to now is 237.7 secs Computing kpt #: 161 total cpu time spent up to now is 238.8 secs Computing kpt #: 162 total cpu time spent up to now is 239.9 secs Computing kpt #: 163 total cpu time spent up to now is 241.0 secs Computing kpt #: 164 total cpu time spent up to now is 242.0 secs Computing kpt #: 165 total cpu time spent up to now is 243.1 secs Computing kpt #: 166 total cpu time spent up to now is 244.1 secs Computing kpt #: 167 total cpu time spent up to now is 245.3 secs Computing kpt #: 168 total cpu time spent up to now is 246.4 secs Computing kpt #: 169 total cpu time spent up to now is 247.4 secs Computing kpt #: 170 total cpu time spent up to now is 248.5 secs Computing kpt #: 171 total cpu time spent up to now is 249.6 secs Computing kpt #: 172 total cpu time spent up to now is 250.7 secs Computing kpt #: 173 total cpu time spent up to now is 251.9 secs Computing kpt #: 174 total cpu time spent up to now is 252.9 secs Computing kpt #: 175 total cpu time spent up to now is 253.9 secs Computing kpt #: 176 total cpu time spent up to now is 254.8 secs Computing kpt #: 177 total cpu time spent up to now is 255.8 secs Computing kpt #: 178 total cpu time spent up to now is 256.8 secs Computing kpt #: 179 total cpu time spent up to now is 257.8 secs Computing kpt #: 180 total cpu time spent up to now is 258.9 secs Computing kpt #: 181 total cpu time spent up to now is 259.8 secs Computing kpt #: 182 total cpu time spent up to now is 260.8 secs Computing kpt #: 183 total cpu time spent up to now is 261.9 secs Computing kpt #: 184 total cpu time spent up to now is 262.9 secs Computing kpt #: 185 total cpu time spent up to now is 263.9 secs Computing kpt #: 186 total cpu time spent up to now is 265.0 secs Computing kpt #: 187 total cpu time spent up to now is 265.9 secs Computing kpt #: 188 total cpu time spent up to now is 267.0 secs Computing kpt #: 189 total cpu time spent up to now is 268.0 secs Computing kpt #: 190 total cpu time spent up to now is 269.0 secs Computing kpt #: 191 total cpu time spent up to now is 269.9 secs Computing kpt #: 192 total cpu time spent up to now is 270.9 secs Computing kpt #: 193 total cpu time spent up to now is 272.0 secs Computing kpt #: 194 total cpu time spent up to now is 273.1 secs Computing kpt #: 195 total cpu time spent up to now is 274.2 secs Computing kpt #: 196 total cpu time spent up to now is 275.2 secs Computing kpt #: 197 total cpu time spent up to now is 276.3 secs Computing kpt #: 198 total cpu time spent up to now is 277.3 secs Computing kpt #: 199 total cpu time spent up to now is 278.2 secs Computing kpt #: 200 total cpu time spent up to now is 279.1 secs Computing kpt #: 201 total cpu time spent up to now is 280.2 secs Computing kpt #: 202 total cpu time spent up to now is 281.2 secs Computing kpt #: 203 total cpu time spent up to now is 282.1 secs Computing kpt #: 204 total cpu time spent up to now is 283.0 secs Computing kpt #: 205 total cpu time spent up to now is 284.1 secs Computing kpt #: 206 total cpu time spent up to now is 285.1 secs Computing kpt #: 207 total cpu time spent up to now is 286.1 secs Computing kpt #: 208 total cpu time spent up to now is 286.9 secs Computing kpt #: 209 total cpu time spent up to now is 287.8 secs Computing kpt #: 210 total cpu time spent up to now is 288.9 secs Computing kpt #: 211 total cpu time spent up to now is 289.9 secs Computing kpt #: 212 total cpu time spent up to now is 291.1 secs Computing kpt #: 213 total cpu time spent up to now is 292.2 secs Computing kpt #: 214 total cpu time spent up to now is 293.5 secs Computing kpt #: 215 total cpu time spent up to now is 294.5 secs Computing kpt #: 216 total cpu time spent up to now is 295.6 secs Computing kpt #: 217 total cpu time spent up to now is 296.6 secs Computing kpt #: 218 total cpu time spent up to now is 297.8 secs Computing kpt #: 219 total cpu time spent up to now is 299.1 secs Computing kpt #: 220 total cpu time spent up to now is 300.4 secs Computing kpt #: 221 total cpu time spent up to now is 301.7 secs Computing kpt #: 222 total cpu time spent up to now is 303.0 secs Computing kpt #: 223 total cpu time spent up to now is 304.4 secs Computing kpt #: 224 total cpu time spent up to now is 306.2 secs Computing kpt #: 225 total cpu time spent up to now is 307.8 secs Computing kpt #: 226 total cpu time spent up to now is 308.8 secs Computing kpt #: 227 total cpu time spent up to now is 309.9 secs Computing kpt #: 228 total cpu time spent up to now is 311.1 secs Computing kpt #: 229 total cpu time spent up to now is 312.5 secs Computing kpt #: 230 total cpu time spent up to now is 313.6 secs Computing kpt #: 231 total cpu time spent up to now is 315.2 secs Computing kpt #: 232 total cpu time spent up to now is 316.7 secs Computing kpt #: 233 total cpu time spent up to now is 317.9 secs Computing kpt #: 234 total cpu time spent up to now is 319.0 secs Computing kpt #: 235 total cpu time spent up to now is 320.3 secs Computing kpt #: 236 total cpu time spent up to now is 321.6 secs Computing kpt #: 237 total cpu time spent up to now is 322.8 secs Computing kpt #: 238 total cpu time spent up to now is 324.3 secs Computing kpt #: 239 total cpu time spent up to now is 325.6 secs Computing kpt #: 240 total cpu time spent up to now is 326.8 secs Computing kpt #: 241 total cpu time spent up to now is 327.9 secs Computing kpt #: 242 total cpu time spent up to now is 329.1 secs Computing kpt #: 243 total cpu time spent up to now is 330.5 secs Computing kpt #: 244 total cpu time spent up to now is 331.8 secs Computing kpt #: 245 total cpu time spent up to now is 333.0 secs Computing kpt #: 246 total cpu time spent up to now is 334.2 secs Computing kpt #: 247 total cpu time spent up to now is 335.3 secs Computing kpt #: 248 total cpu time spent up to now is 336.7 secs Computing kpt #: 249 total cpu time spent up to now is 337.8 secs Computing kpt #: 250 total cpu time spent up to now is 339.0 secs Computing kpt #: 251 total cpu time spent up to now is 340.2 secs Computing kpt #: 252 total cpu time spent up to now is 341.3 secs Computing kpt #: 253 total cpu time spent up to now is 342.7 secs Computing kpt #: 254 total cpu time spent up to now is 343.9 secs Computing kpt #: 255 total cpu time spent up to now is 345.0 secs Computing kpt #: 256 total cpu time spent up to now is 346.3 secs Computing kpt #: 257 total cpu time spent up to now is 347.5 secs Computing kpt #: 258 total cpu time spent up to now is 348.8 secs Computing kpt #: 259 total cpu time spent up to now is 350.0 secs Computing kpt #: 260 total cpu time spent up to now is 351.2 secs Computing kpt #: 261 total cpu time spent up to now is 352.4 secs Computing kpt #: 262 total cpu time spent up to now is 353.5 secs Computing kpt #: 263 total cpu time spent up to now is 354.8 secs Computing kpt #: 264 total cpu time spent up to now is 355.9 secs Computing kpt #: 265 total cpu time spent up to now is 357.2 secs Computing kpt #: 266 total cpu time spent up to now is 358.3 secs Computing kpt #: 267 total cpu time spent up to now is 359.5 secs Computing kpt #: 268 total cpu time spent up to now is 360.7 secs Computing kpt #: 269 total cpu time spent up to now is 361.8 secs Computing kpt #: 270 total cpu time spent up to now is 363.0 secs Computing kpt #: 271 total cpu time spent up to now is 364.3 secs Computing kpt #: 272 total cpu time spent up to now is 365.5 secs Computing kpt #: 273 total cpu time spent up to now is 367.3 secs Computing kpt #: 274 total cpu time spent up to now is 369.0 secs Computing kpt #: 275 total cpu time spent up to now is 370.7 secs Computing kpt #: 276 total cpu time spent up to now is 372.1 secs Computing kpt #: 277 total cpu time spent up to now is 373.3 secs Computing kpt #: 278 total cpu time spent up to now is 374.4 secs Computing kpt #: 279 total cpu time spent up to now is 375.5 secs Computing kpt #: 280 total cpu time spent up to now is 376.6 secs Computing kpt #: 281 total cpu time spent up to now is 377.8 secs Computing kpt #: 282 total cpu time spent up to now is 378.8 secs Computing kpt #: 283 total cpu time spent up to now is 379.9 secs Computing kpt #: 284 total cpu time spent up to now is 381.0 secs Computing kpt #: 285 total cpu time spent up to now is 382.2 secs Computing kpt #: 286 total cpu time spent up to now is 383.3 secs Computing kpt #: 287 total cpu time spent up to now is 384.3 secs Computing kpt #: 288 total cpu time spent up to now is 385.4 secs Computing kpt #: 289 total cpu time spent up to now is 386.5 secs Computing kpt #: 290 total cpu time spent up to now is 387.7 secs Computing kpt #: 291 total cpu time spent up to now is 388.8 secs Computing kpt #: 292 total cpu time spent up to now is 390.1 secs Computing kpt #: 293 total cpu time spent up to now is 391.2 secs Computing kpt #: 294 total cpu time spent up to now is 392.2 secs Computing kpt #: 295 total cpu time spent up to now is 393.3 secs Computing kpt #: 296 total cpu time spent up to now is 394.4 secs Computing kpt #: 297 total cpu time spent up to now is 395.5 secs Computing kpt #: 298 total cpu time spent up to now is 396.7 secs Computing kpt #: 299 total cpu time spent up to now is 397.8 secs Computing kpt #: 300 total cpu time spent up to now is 398.9 secs Computing kpt #: 301 total cpu time spent up to now is 400.0 secs Computing kpt #: 302 total cpu time spent up to now is 401.1 secs Computing kpt #: 303 total cpu time spent up to now is 402.2 secs Computing kpt #: 304 total cpu time spent up to now is 403.4 secs Computing kpt #: 305 total cpu time spent up to now is 404.5 secs Computing kpt #: 306 total cpu time spent up to now is 405.6 secs Computing kpt #: 307 total cpu time spent up to now is 407.0 secs Computing kpt #: 308 total cpu time spent up to now is 408.1 secs Computing kpt #: 309 total cpu time spent up to now is 409.3 secs Computing kpt #: 310 total cpu time spent up to now is 410.5 secs Computing kpt #: 311 total cpu time spent up to now is 411.7 secs Computing kpt #: 312 total cpu time spent up to now is 412.9 secs Computing kpt #: 313 total cpu time spent up to now is 414.2 secs Computing kpt #: 314 total cpu time spent up to now is 415.7 secs Computing kpt #: 315 total cpu time spent up to now is 417.2 secs Computing kpt #: 316 total cpu time spent up to now is 418.7 secs Computing kpt #: 317 total cpu time spent up to now is 419.9 secs Computing kpt #: 318 total cpu time spent up to now is 421.0 secs Computing kpt #: 319 total cpu time spent up to now is 422.1 secs Computing kpt #: 320 total cpu time spent up to now is 423.4 secs Computing kpt #: 321 total cpu time spent up to now is 424.6 secs Computing kpt #: 322 total cpu time spent up to now is 426.0 secs Computing kpt #: 323 total cpu time spent up to now is 427.2 secs Computing kpt #: 324 total cpu time spent up to now is 428.3 secs Computing kpt #: 325 total cpu time spent up to now is 429.4 secs Computing kpt #: 326 total cpu time spent up to now is 430.5 secs Computing kpt #: 327 total cpu time spent up to now is 431.6 secs Computing kpt #: 328 total cpu time spent up to now is 432.8 secs Computing kpt #: 329 total cpu time spent up to now is 433.9 secs Computing kpt #: 330 total cpu time spent up to now is 435.0 secs Computing kpt #: 331 total cpu time spent up to now is 436.1 secs Computing kpt #: 332 total cpu time spent up to now is 437.2 secs Computing kpt #: 333 total cpu time spent up to now is 438.3 secs Computing kpt #: 334 total cpu time spent up to now is 439.3 secs Computing kpt #: 335 total cpu time spent up to now is 440.4 secs Computing kpt #: 336 total cpu time spent up to now is 441.5 secs Computing kpt #: 337 total cpu time spent up to now is 442.6 secs Computing kpt #: 338 total cpu time spent up to now is 443.6 secs Computing kpt #: 339 total cpu time spent up to now is 444.6 secs Computing kpt #: 340 total cpu time spent up to now is 445.6 secs Computing kpt #: 341 total cpu time spent up to now is 446.7 secs Computing kpt #: 342 total cpu time spent up to now is 447.9 secs Computing kpt #: 343 total cpu time spent up to now is 449.0 secs Computing kpt #: 344 total cpu time spent up to now is 450.0 secs Computing kpt #: 345 total cpu time spent up to now is 451.0 secs Computing kpt #: 346 total cpu time spent up to now is 452.0 secs Computing kpt #: 347 total cpu time spent up to now is 453.5 secs Computing kpt #: 348 total cpu time spent up to now is 454.7 secs Computing kpt #: 349 total cpu time spent up to now is 455.8 secs Computing kpt #: 350 total cpu time spent up to now is 457.2 secs Computing kpt #: 351 total cpu time spent up to now is 458.3 secs Computing kpt #: 352 total cpu time spent up to now is 459.4 secs Computing kpt #: 353 total cpu time spent up to now is 460.6 secs Computing kpt #: 354 total cpu time spent up to now is 461.7 secs Computing kpt #: 355 total cpu time spent up to now is 462.8 secs Computing kpt #: 356 total cpu time spent up to now is 463.9 secs Computing kpt #: 357 total cpu time spent up to now is 465.2 secs Computing kpt #: 358 total cpu time spent up to now is 466.6 secs Computing kpt #: 359 total cpu time spent up to now is 467.9 secs Computing kpt #: 360 total cpu time spent up to now is 469.1 secs Computing kpt #: 361 total cpu time spent up to now is 470.3 secs Computing kpt #: 362 total cpu time spent up to now is 471.5 secs Computing kpt #: 363 total cpu time spent up to now is 472.9 secs Computing kpt #: 364 total cpu time spent up to now is 474.1 secs Computing kpt #: 365 total cpu time spent up to now is 475.5 secs Computing kpt #: 366 total cpu time spent up to now is 476.6 secs Computing kpt #: 367 total cpu time spent up to now is 477.7 secs Computing kpt #: 368 total cpu time spent up to now is 478.8 secs Computing kpt #: 369 total cpu time spent up to now is 480.3 secs Computing kpt #: 370 total cpu time spent up to now is 481.5 secs Computing kpt #: 371 total cpu time spent up to now is 482.9 secs Computing kpt #: 372 total cpu time spent up to now is 484.3 secs Computing kpt #: 373 total cpu time spent up to now is 485.6 secs Computing kpt #: 374 total cpu time spent up to now is 486.7 secs Computing kpt #: 375 total cpu time spent up to now is 487.8 secs Computing kpt #: 376 total cpu time spent up to now is 488.9 secs Computing kpt #: 377 total cpu time spent up to now is 490.0 secs Computing kpt #: 378 total cpu time spent up to now is 491.1 secs Computing kpt #: 379 total cpu time spent up to now is 492.4 secs Computing kpt #: 380 total cpu time spent up to now is 493.5 secs ethr = 3.13E-11, avg # of iterations = 33.5 total cpu time spent up to now is 493.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2301 PWs) bands (ev): -18.2849 -18.2849 -14.9244 -14.9244 -14.9190 -14.9190 -14.7085 -14.7085 -7.8521 -7.8521 -4.1066 -4.1066 -4.1002 -4.1002 -3.4358 -3.4358 -0.3682 -0.3682 0.6516 0.6516 1.2999 1.2999 1.7107 1.7107 1.7344 1.7344 1.8646 1.8646 2.6955 2.6955 2.7048 2.7048 10.5270 10.5270 11.5443 11.5443 13.8064 13.8064 13.8345 13.8345 k = 0.0000 0.0000 0.0142 ( 2299 PWs) bands (ev): -18.2843 -18.2843 -14.9251 -14.9250 -14.9196 -14.9196 -14.7088 -14.7086 -7.8509 -7.8509 -4.1071 -4.1067 -4.1003 -4.1002 -3.4350 -3.4344 -0.3689 -0.3686 0.6521 0.6522 1.3000 1.3003 1.7099 1.7101 1.7336 1.7337 1.8637 1.8637 2.6955 2.6956 2.7047 2.7051 10.5296 10.5296 11.5455 11.5460 13.8053 13.8057 13.8335 13.8338 k = 0.0000 0.0000 0.0284 ( 2297 PWs) bands (ev): -18.2827 -18.2827 -14.9275 -14.9272 -14.9208 -14.9207 -14.7093 -14.7089 -7.8474 -7.8474 -4.1097 -4.1087 -4.0993 -4.0989 -3.4320 -3.4308 -0.3709 -0.3702 0.6536 0.6539 1.3004 1.3010 1.7076 1.7079 1.7317 1.7319 1.8609 1.8610 2.6957 2.6960 2.7048 2.7056 10.5373 10.5373 11.5494 11.5506 13.8024 13.8032 13.8310 13.8314 k = 0.0000 0.0000 0.0425 ( 2297 PWs) bands (ev): -18.2799 -18.2799 -14.9321 -14.9317 -14.9220 -14.9218 -14.7101 -14.7096 -7.8415 -7.8415 -4.1151 -4.1137 -4.0959 -4.0953 -3.4268 -3.4251 -0.3740 -0.3730 0.6563 0.6566 1.3011 1.3020 1.7031 1.7038 1.7290 1.7293 1.8563 1.8565 2.6959 2.6964 2.7052 2.7064 10.5501 10.5501 11.5562 11.5579 13.7975 13.7986 13.8271 13.8279 k = 0.0000 0.0000 0.0567 ( 2301 PWs) bands (ev): -18.2761 -18.2761 -14.9391 -14.9386 -14.9231 -14.9228 -14.7113 -14.7106 -7.8333 -7.8332 -4.1230 -4.1213 -4.0906 -4.0897 -3.4196 -3.4174 -0.3783 -0.3769 0.6601 0.6605 1.3018 1.3031 1.6961 1.6974 1.7262 1.7265 1.8499 1.8504 2.6962 2.6968 2.7059 2.7074 10.5679 10.5680 11.5657 11.5680 13.7901 13.7914 13.8225 13.8237 k = 0.0000 0.0000 0.0709 ( 2293 PWs) bands (ev): -18.2712 -18.2711 -14.9483 -14.9476 -14.9243 -14.9238 -14.7127 -14.7119 -7.8227 -7.8227 -4.1331 -4.1310 -4.0836 -4.0825 -3.4104 -3.4077 -0.3837 -0.3820 0.6650 0.6655 1.3023 1.3041 1.6864 1.6886 1.7236 1.7241 1.8418 1.8428 2.6963 2.6973 2.7070 2.7089 10.5907 10.5908 11.5780 11.5808 13.7798 13.7813 13.8176 13.8194 k = 0.0000 0.0000 0.0851 ( 2291 PWs) bands (ev): -18.2651 -18.2651 -14.9595 -14.9587 -14.9255 -14.9250 -14.7145 -14.7135 -7.8099 -7.8098 -4.1451 -4.1427 -4.0749 -4.0736 -3.3995 -3.3963 -0.3903 -0.3883 0.6709 0.6716 1.3023 1.3045 1.6741 1.6773 1.7212 1.7220 1.8323 1.8340 2.6964 2.6976 2.7087 2.7109 10.6183 10.6184 11.5928 11.5963 13.7666 13.7682 13.8128 13.8151 k = 0.0000 0.0000 0.0992 ( 2289 PWs) bands (ev): -18.2580 -18.2580 -14.9726 -14.9718 -14.9270 -14.9263 -14.7166 -14.7155 -7.7948 -7.7947 -4.1589 -4.1563 -4.0647 -4.0632 -3.3869 -3.3832 -0.3980 -0.3957 0.6780 0.6787 1.3013 1.3039 1.6596 1.6641 1.7188 1.7202 1.8216 1.8242 2.6964 2.6979 2.7108 2.7133 10.6506 10.6508 11.6102 11.6142 13.7505 13.7523 13.8080 13.8109 k = 0.0000 0.0000 0.1134 ( 2297 PWs) bands (ev): -18.2498 -18.2498 -14.9877 -14.9868 -14.9286 -14.9278 -14.7190 -14.7178 -7.7774 -7.7774 -4.1744 -4.1716 -4.0529 -4.0511 -3.3728 -3.3687 -0.4068 -0.4042 0.6862 0.6870 1.2988 1.3019 1.6433 1.6492 1.7161 1.7187 1.8100 1.8140 2.6964 2.6982 2.7135 2.7162 10.6875 10.6876 11.6299 11.6346 13.7319 13.7338 13.8034 13.8069 k = 0.0000 0.0000 0.1276 ( 2305 PWs) bands (ev): -18.2405 -18.2405 -15.0046 -15.0036 -14.9303 -14.9294 -14.7218 -14.7205 -7.7579 -7.7579 -4.1914 -4.1884 -4.0396 -4.0376 -3.3573 -3.3529 -0.4167 -0.4137 0.6954 0.6964 1.2941 1.2977 1.6255 1.6329 1.7129 1.7173 1.7983 1.8040 2.6963 2.6984 2.7166 2.7196 10.7287 10.7289 11.6519 11.6572 13.7109 13.7130 13.7990 13.8032 k = 0.0000 0.0000 0.1418 ( 2301 PWs) bands (ev): -18.2302 -18.2302 -15.0232 -15.0223 -14.9323 -14.9313 -14.7250 -14.7235 -7.7363 -7.7362 -4.2098 -4.2066 -4.0247 -4.0226 -3.3407 -3.3359 -0.4276 -0.4243 0.7057 0.7068 1.2866 1.2907 1.6065 1.6156 1.7088 1.7157 1.7873 1.7951 2.6962 2.6986 2.7201 2.7234 10.7741 10.7743 11.6761 11.6820 13.6878 13.6899 13.7950 13.7998 k = 0.0000 0.0000 0.1559 ( 2303 PWs) bands (ev): -18.2188 -18.2188 -15.0436 -15.0426 -14.9343 -14.9332 -14.7284 -14.7269 -7.7125 -7.7124 -4.2294 -4.2261 -4.0085 -4.0061 -3.3230 -3.3179 -0.4395 -0.4359 0.7171 0.7182 1.2757 1.2803 1.5864 1.5972 1.7031 1.7133 1.7783 1.7887 2.6961 2.6988 2.7240 2.7276 10.8234 10.8237 11.7023 11.7088 13.6627 13.6650 13.7915 13.7969 k = 0.0000 0.0000 0.1701 ( 2307 PWs) bands (ev): -18.2064 -18.2063 -15.0656 -15.0646 -14.9366 -14.9354 -14.7322 -14.7306 -7.6867 -7.6866 -4.2502 -4.2467 -3.9907 -3.9881 -3.3044 -3.2990 -0.4524 -0.4484 0.7294 0.7307 1.2609 1.2659 1.5654 1.5776 1.6958 1.7092 1.7728 1.7855 2.6961 2.6990 2.7284 2.7321 10.8765 10.8768 11.7302 11.7374 13.6358 13.6382 13.7885 13.7947 k = 0.0000 0.0000 0.1843 ( 2305 PWs) bands (ev): -18.1929 -18.1928 -15.0892 -15.0883 -14.9389 -14.9376 -14.7364 -14.7347 -7.6589 -7.6588 -4.2721 -4.2685 -3.9716 -3.9688 -3.2850 -3.2793 -0.4661 -0.4618 0.7427 0.7441 1.2420 1.2472 1.5434 1.5567 1.6868 1.7026 1.7723 1.7864 2.6961 2.6993 2.7330 2.7371 10.9331 10.9334 11.7598 11.7677 13.6074 13.6099 13.7864 13.7932 k = 0.0000 0.0000 0.1985 ( 2305 PWs) bands (ev): -18.1784 -18.1783 -15.1144 -15.1134 -14.9414 -14.9400 -14.7408 -14.7391 -7.6292 -7.6291 -4.2949 -4.2913 -3.9512 -3.9481 -3.2649 -3.2590 -0.4806 -0.4760 0.7569 0.7584 1.2189 1.2241 1.5200 1.5341 1.6770 1.6940 1.7767 1.7913 2.6961 2.6996 2.7380 2.7423 10.9929 10.9932 11.7909 11.7995 13.5777 13.5802 13.7852 13.7927 k = 0.0000 0.0000 0.2126 ( 2303 PWs) bands (ev): -18.1628 -18.1628 -15.1410 -15.1401 -14.9440 -14.9425 -14.7456 -14.7437 -7.5977 -7.5975 -4.3187 -4.3150 -3.9294 -3.9261 -3.2443 -3.2381 -0.4958 -0.4909 0.7720 0.7736 1.1917 1.1968 1.4952 1.5095 1.6668 1.6842 1.7855 1.7999 2.6961 2.6999 2.7432 2.7478 11.0557 11.0561 11.8233 11.8325 13.5468 13.5494 13.7851 13.7934 k = 0.0000 0.0000 0.2268 ( 2299 PWs) bands (ev): -18.1463 -18.1463 -15.1691 -15.1681 -14.9467 -14.9451 -14.7506 -14.7487 -7.5643 -7.5642 -4.3433 -4.3396 -3.9064 -3.9029 -3.2232 -3.2167 -0.5116 -0.5064 0.7877 0.7894 1.1607 1.1655 1.4686 1.4827 1.6569 1.6740 1.7981 1.8119 2.6961 2.7002 2.7487 2.7535 11.1211 11.1216 11.8567 11.8666 13.5150 13.5176 13.7863 13.7954 k = 0.0000 0.0000 0.2410 ( 2307 PWs) bands (ev): -18.1288 -18.1288 -15.1985 -15.1975 -14.9495 -14.9478 -14.7559 -14.7539 -7.5292 -7.5290 -4.3688 -4.3650 -3.8822 -3.8785 -3.2018 -3.1951 -0.5279 -0.5225 0.8041 0.8059 1.1264 1.1307 1.4403 1.4538 1.6474 1.6639 1.8137 1.8269 2.6961 2.7004 2.7544 2.7595 11.1890 11.1895 11.8910 11.9016 13.4824 13.4850 13.7890 13.7988 k = 0.0000 0.0000 0.2552 ( 2315 PWs) bands (ev): -18.1104 -18.1103 -15.2291 -15.2282 -14.9523 -14.9505 -14.7615 -14.7594 -7.4924 -7.4923 -4.3950 -4.3912 -3.8568 -3.8529 -3.1801 -3.1731 -0.5446 -0.5389 0.8210 0.8229 1.0893 1.0929 1.4100 1.4228 1.6386 1.6543 1.8321 1.8447 2.6961 2.7006 2.7603 2.7656 11.2589 11.2595 11.9260 11.9373 13.4493 13.4518 13.7932 13.8038 k = 0.0000 0.0000 0.2694 ( 2307 PWs) bands (ev): -18.0910 -18.0909 -15.2610 -15.2601 -14.9552 -14.9533 -14.7673 -14.7651 -7.4540 -7.4539 -4.4219 -4.4182 -3.8303 -3.8262 -3.1582 -3.1511 -0.5617 -0.5557 0.8382 0.8403 1.0497 1.0526 1.3781 1.3899 1.6303 1.6451 1.8528 1.8649 2.6959 2.7007 2.7664 2.7719 11.3306 11.3313 11.9616 11.9736 13.4158 13.4183 13.7992 13.8106 k = 0.0000 0.0000 0.2835 ( 2307 PWs) bands (ev): -18.0706 -18.0706 -15.2940 -15.2931 -14.9581 -14.9562 -14.7733 -14.7711 -7.4141 -7.4140 -4.4495 -4.4458 -3.8029 -3.7986 -3.1363 -3.1290 -0.5789 -0.5726 0.8556 0.8578 1.0080 1.0102 1.3446 1.3554 1.6226 1.6365 1.8755 1.8872 2.6957 2.7007 2.7725 2.7783 11.4038 11.4046 11.9976 12.0103 13.3821 13.3846 13.8070 13.8192 k = 0.0000 0.0000 0.2977 ( 2307 PWs) bands (ev): -18.0494 -18.0493 -15.3281 -15.3272 -14.9611 -14.9591 -14.7795 -14.7772 -7.3728 -7.3726 -4.4779 -4.4742 -3.7745 -3.7700 -3.1144 -3.1069 -0.5961 -0.5896 0.8728 0.8751 0.9648 0.9662 1.3096 1.3195 1.6156 1.6286 1.8999 1.9113 2.6952 2.7005 2.7787 2.7847 11.4780 11.4789 12.0339 12.0472 13.3485 13.3508 13.8166 13.8296 k = 0.0000 0.0000 0.3119 ( 2311 PWs) bands (ev): -18.0273 -18.0272 -15.3631 -15.3623 -14.9641 -14.9620 -14.7858 -14.7835 -7.3300 -7.3298 -4.5068 -4.5032 -3.7452 -3.7405 -3.0927 -3.0850 -0.6133 -0.6064 0.8889 0.8917 0.9208 0.9219 1.2733 1.2823 1.6093 1.6215 1.9258 1.9369 2.6946 2.7001 2.7850 2.7912 11.5529 11.5540 12.0703 12.0843 13.3150 13.3173 13.8280 13.8418 k = 0.0000 0.0000 0.3261 ( 2311 PWs) bands (ev): -18.0043 -18.0042 -15.3991 -15.3984 -14.9671 -14.9649 -14.7924 -14.7900 -7.2859 -7.2858 -4.5365 -4.5328 -3.7151 -3.7102 -3.0712 -3.0634 -0.6302 -0.6231 0.8726 0.8729 0.9087 0.9103 1.2360 1.2442 1.6039 1.6153 1.9529 1.9639 2.6938 2.6995 2.7913 2.7976 11.6281 11.6294 12.1069 12.1215 13.2819 13.2841 13.8412 13.8558 k = 0.0000 0.0000 0.3402 ( 2307 PWs) bands (ev): -17.9805 -17.9804 -15.4359 -15.4352 -14.9700 -14.9678 -14.7990 -14.7965 -7.2406 -7.2405 -4.5667 -4.5631 -3.6843 -3.6792 -3.0501 -3.0420 -0.6467 -0.6394 0.8261 0.8271 0.9236 0.9257 1.1978 1.2054 1.5996 1.6103 1.9811 1.9919 2.6928 2.6987 2.7975 2.8040 11.7032 11.7046 12.1436 12.1587 13.2494 13.2515 13.8561 13.8714 k = 0.0000 0.0000 0.3544 ( 2311 PWs) bands (ev): -17.9559 -17.9558 -15.4735 -15.4729 -14.9729 -14.9706 -14.8058 -14.8032 -7.1942 -7.1940 -4.5976 -4.5941 -3.6529 -3.6476 -3.0294 -3.0212 -0.6627 -0.6551 0.7783 0.7804 0.9381 0.9403 1.1589 1.1661 1.5965 1.6066 2.0099 2.0208 2.6914 2.6975 2.8036 2.8103 11.7777 11.7793 12.1803 12.1960 13.2176 13.2196 13.8725 13.8885 k = 0.0000 0.0000 0.3686 ( 2301 PWs) bands (ev): -17.9305 -17.9304 -15.5118 -15.5112 -14.9758 -14.9734 -14.8126 -14.8100 -7.1466 -7.1464 -4.6291 -4.6257 -3.6210 -3.6155 -3.0092 -3.0008 -0.6781 -0.6703 0.7303 0.7333 0.9512 0.9536 1.1196 1.1266 1.5950 1.6044 2.0394 2.0503 2.6898 2.6961 2.8096 2.8165 11.8512 11.8530 12.2174 12.2334 13.1867 13.1886 13.8902 13.9069 k = 0.0000 0.0000 0.3828 ( 2301 PWs) bands (ev): -17.9044 -17.9043 -15.5507 -15.5501 -14.9786 -14.9762 -14.8195 -14.8169 -7.0980 -7.0979 -4.6613 -4.6579 -3.5886 -3.5829 -2.9897 -2.9812 -0.6926 -0.6846 0.6820 0.6860 0.9623 0.9649 1.0801 1.0874 1.5952 1.6041 2.0693 2.0802 2.6878 2.6943 2.8155 2.8225 11.9230 11.9251 12.2548 12.2711 13.1568 13.1586 13.9089 13.9262 k = 0.0000 0.0000 0.3969 ( 2303 PWs) bands (ev): -17.8776 -17.8775 -15.5902 -15.5896 -14.9814 -14.9789 -14.8264 -14.8237 -7.0485 -7.0483 -4.6941 -4.6908 -3.5559 -3.5500 -2.9709 -2.9622 -0.7062 -0.6979 0.6338 0.6386 0.9706 0.9739 1.0410 1.0490 1.5975 1.6058 2.0994 2.1104 2.6855 2.6923 2.8211 2.8282 11.9927 11.9950 12.2927 12.3093 13.1281 13.1297 13.9282 13.9462 k = 0.0000 0.0000 0.4111 ( 2311 PWs) bands (ev): -17.8502 -17.8501 -15.6301 -15.6295 -14.9840 -14.9815 -14.8334 -14.8306 -6.9981 -6.9980 -4.7275 -4.7243 -3.5229 -3.5169 -2.9529 -2.9441 -0.7186 -0.7101 0.5856 0.5914 0.9732 0.9785 1.0043 1.0142 1.6021 1.6098 2.1295 2.1407 2.6828 2.6898 2.8265 2.8337 12.0595 12.0621 12.3316 12.3481 13.1008 13.1023 13.9477 13.9662 k = 0.0000 0.0000 0.4253 ( 2319 PWs) bands (ev): -17.8221 -17.8220 -15.6703 -15.6698 -14.9866 -14.9840 -14.8403 -14.8376 -6.9470 -6.9468 -4.7616 -4.7584 -3.4899 -3.4836 -2.9358 -2.9270 -0.7298 -0.7211 0.5376 0.5444 0.9561 0.9599 0.9901 0.9959 1.6090 1.6162 2.1594 2.1709 2.6798 2.6871 2.8315 2.8389 12.1228 12.1259 12.3715 12.3879 13.0749 13.0763 13.9669 13.9860 k = 0.0000 0.0000 0.4395 ( 2315 PWs) bands (ev): -17.7935 -17.7935 -15.7108 -15.7103 -14.9890 -14.9864 -14.8472 -14.8444 -6.8951 -6.8949 -4.7963 -4.7932 -3.4568 -3.4504 -2.9197 -2.9108 -0.7396 -0.7306 0.4899 0.4975 0.9208 0.9260 0.9903 0.9929 1.6184 1.6251 2.1890 2.2008 2.6765 2.6841 2.8363 2.8437 12.1822 12.1856 12.4129 12.4288 13.0506 13.0520 13.9854 14.0049 k = 0.0000 0.0000 0.4537 ( 2307 PWs) bands (ev): -17.7645 -17.7644 -15.7515 -15.7510 -14.9913 -14.9886 -14.8541 -14.8512 -6.8426 -6.8424 -4.8317 -4.8287 -3.4238 -3.4172 -2.9047 -2.8957 -0.7478 -0.7387 0.4423 0.4509 0.8842 0.8907 0.9891 0.9906 1.6304 1.6366 2.2181 2.2301 2.6729 2.6808 2.8407 2.8481 12.2372 12.2411 12.4558 12.4710 13.0281 13.0295 14.0025 14.0223 k = 0.0000 0.0000 0.4678 ( 2309 PWs) bands (ev): -17.7350 -17.7349 -15.7922 -15.7918 -14.9934 -14.9908 -14.8608 -14.8580 -6.7895 -6.7893 -4.8677 -4.8649 -3.3910 -3.3842 -2.8909 -2.8818 -0.7544 -0.7450 0.3950 0.4044 0.8487 0.8561 0.9855 0.9865 1.6447 1.6505 2.2464 2.2588 2.6692 2.6774 2.8446 2.8521 12.2875 12.2920 12.4999 12.5143 13.0075 13.0089 14.0176 14.0377 k = 0.0000 0.0000 0.4820 ( 2305 PWs) bands (ev): -17.7052 -17.7051 -15.8329 -15.8325 -14.9954 -14.9928 -14.8675 -14.8646 -6.7359 -6.7358 -4.9044 -4.9017 -3.3585 -3.3516 -2.8783 -2.8691 -0.7591 -0.7495 0.3479 0.3581 0.8148 0.8229 0.9794 0.9800 1.6613 1.6666 2.2737 2.2865 2.6654 2.6739 2.8481 2.8556 12.3334 12.3385 12.5449 12.5583 12.9888 12.9904 14.0301 14.0504 k = 0.0000 0.0000 0.4962 ( 2294 PWs) bands (ev): -17.6751 -17.6750 -15.8735 -15.8730 -14.9973 -14.9946 -14.8740 -14.8712 -6.6820 -6.6818 -4.9419 -4.9392 -3.3264 -3.3194 -2.8669 -2.8577 -0.7618 -0.7520 0.3010 0.3119 0.7828 0.7915 0.9707 0.9713 1.6799 1.6849 2.2998 2.3129 2.6617 2.6706 2.8511 2.8586 12.3752 12.3809 12.5899 12.6024 12.9724 12.9741 14.0395 14.0598 k = 0.0000 0.0000 0.5104 ( 2302 PWs) bands (ev): -17.6448 -17.6447 -15.9137 -15.9133 -14.9990 -14.9963 -14.8804 -14.8776 -6.6278 -6.6276 -4.9800 -4.9774 -3.2949 -3.2877 -2.8569 -2.8476 -0.7625 -0.7526 0.2541 0.2658 0.7530 0.7622 0.9598 0.9606 1.7003 1.7049 2.3244 2.3378 2.6583 2.6675 2.8535 2.8610 12.4135 12.4196 12.6343 12.6459 12.9581 12.9601 14.0450 14.0653 k = 0.0000 0.0000 0.5245 ( 2302 PWs) bands (ev): -17.6145 -17.6144 -15.9536 -15.9532 -15.0005 -14.9978 -14.8866 -14.8838 -6.5733 -6.5732 -5.0187 -5.0163 -3.2641 -3.2567 -2.8482 -2.8389 -0.7611 -0.7509 0.2074 0.2196 0.7257 0.7353 0.9469 0.9480 1.7221 1.7264 2.3470 2.3607 2.6556 2.6650 2.8553 2.8628 12.4487 12.4550 12.6773 12.6883 12.9462 12.9485 14.0464 14.0665 k = 0.0000 0.0000 0.5387 ( 2302 PWs) bands (ev): -17.5843 -17.5842 -15.9929 -15.9925 -15.0018 -14.9992 -14.8926 -14.8898 -6.5187 -6.5186 -5.0582 -5.0559 -3.2340 -3.2265 -2.8409 -2.8316 -0.7573 -0.7470 0.1607 0.1734 0.7011 0.7110 0.9324 0.9337 1.7451 1.7490 2.3674 2.3813 2.6539 2.6634 2.8565 2.8639 12.4811 12.4875 12.7184 12.7289 12.9368 12.9394 14.0435 14.0632 k = 0.0000 0.0000 0.5529 ( 2302 PWs) bands (ev): -17.5542 -17.5541 -16.0314 -16.0311 -15.0030 -15.0003 -14.8984 -14.8957 -6.4642 -6.4640 -5.0983 -5.0961 -3.2047 -3.1972 -2.8350 -2.8258 -0.7513 -0.7407 0.1141 0.1271 0.6793 0.6894 0.9164 0.9180 1.7689 1.7726 2.3850 2.3989 2.6536 2.6631 2.8570 2.8643 12.5109 12.5171 12.7572 12.7675 12.9299 12.9329 14.0360 14.0554 k = 0.0000 0.0000 0.5671 ( 2302 PWs) bands (ev): -17.5246 -17.5245 -16.0690 -16.0687 -15.0040 -15.0014 -14.9040 -14.9013 -6.4096 -6.4094 -5.1390 -5.1369 -3.1764 -3.1688 -2.8305 -2.8213 -0.7428 -0.7321 0.0675 0.0808 0.6605 0.6707 0.8992 0.9012 1.7932 1.7966 2.3996 2.4133 2.6552 2.6645 2.8568 2.8640 12.5381 12.5440 12.7937 12.8039 12.9256 12.9288 14.0241 14.0430 k = 0.0000 0.0000 0.5812 ( 2310 PWs) bands (ev): -17.4955 -17.4954 -16.1055 -16.1052 -15.0048 -15.0023 -14.9093 -14.9066 -6.3554 -6.3551 -5.1803 -5.1783 -3.1491 -3.1415 -2.8274 -2.8183 -0.7318 -0.7210 0.0210 0.0346 0.6447 0.6549 0.8812 0.8835 1.8177 1.8209 2.4108 2.4239 2.6590 2.6678 2.8558 2.8630 12.5626 12.5681 12.8278 12.8381 12.9238 12.9272 14.0082 14.0264 k = 0.0000 0.0000 0.5954 ( 2314 PWs) bands (ev): -17.4673 -17.4672 -16.1406 -16.1403 -15.0054 -15.0030 -14.9142 -14.9117 -6.3014 -6.3012 -5.2222 -5.2203 -3.1231 -3.1154 -2.8257 -2.8166 -0.7184 -0.7074 -0.0253 -0.0117 0.6319 0.6420 0.8625 0.8652 1.8421 1.8451 2.4185 2.4307 2.6653 2.6733 2.8540 2.8611 12.5844 12.5893 12.8595 12.8702 12.9243 12.9277 13.9888 14.0063 k = 0.0000 0.0000 0.6096 ( 2318 PWs) bands (ev): -17.4401 -17.4400 -16.1740 -16.1738 -15.0059 -15.0035 -14.9188 -14.9164 -6.2480 -6.2477 -5.2644 -5.2626 -3.0982 -3.0905 -2.8252 -2.8163 -0.7025 -0.6913 -0.0714 -0.0577 0.6221 0.6320 0.8436 0.8465 1.8661 1.8689 2.4228 2.4338 2.6739 2.6808 2.8515 2.8584 12.6034 12.6078 12.8887 12.9001 12.9273 12.9303 13.9666 13.9831 k = 0.0000 0.0000 0.6238 ( 2318 PWs) bands (ev): -17.4142 -17.4141 -16.2055 -16.2053 -15.0062 -15.0040 -14.9231 -14.9208 -6.1953 -6.1950 -5.3069 -5.3053 -3.0747 -3.0671 -2.8259 -2.8173 -0.6841 -0.6727 -0.1172 -0.1034 0.6152 0.6247 0.8245 0.8277 1.8893 1.8919 2.4241 2.4338 2.6844 2.6903 2.8481 2.8548 12.6197 12.6235 12.9135 12.9255 12.9347 12.9365 13.9424 13.9579 k = 0.0000 0.0000 0.6379 ( 2324 PWs) bands (ev): -17.3900 -17.3899 -16.2347 -16.2345 -15.0064 -15.0043 -14.9269 -14.9248 -6.1436 -6.1432 -5.3495 -5.3480 -3.0527 -3.0452 -2.8278 -2.8194 -0.6632 -0.6517 -0.1624 -0.1487 0.6110 0.6201 0.8056 0.8090 1.9114 1.9138 2.4229 2.4313 2.6963 2.7012 2.8439 2.8504 12.6333 12.6366 12.9276 12.9350 12.9520 12.9578 13.9171 13.9315 k = 0.0000 0.0000 0.6521 ( 2328 PWs) bands (ev): -17.3678 -17.3677 -16.2613 -16.2611 -15.0064 -15.0046 -14.9303 -14.9285 -6.0933 -6.0929 -5.3917 -5.3903 -3.0322 -3.0250 -2.8306 -2.8226 -0.6399 -0.6282 -0.2071 -0.1935 0.6093 0.6179 0.7872 0.7909 1.9319 1.9341 2.4199 2.4269 2.7091 2.7131 2.8388 2.8450 12.6445 12.6474 12.9344 12.9399 12.9750 12.9822 13.8918 13.9049 k = 0.0000 0.0000 0.6663 ( 2324 PWs) bands (ev): -17.3480 -17.3480 -16.2847 -16.2846 -15.0064 -15.0048 -14.9333 -14.9316 -6.0449 -6.0445 -5.4332 -5.4319 -3.0135 -3.0067 -2.8342 -2.8267 -0.6142 -0.6024 -0.2510 -0.2375 0.6099 0.6178 0.7697 0.7735 1.9505 1.9524 2.4158 2.4216 2.7222 2.7257 2.8329 2.8389 12.6537 12.6560 12.9396 12.9440 12.9977 13.0049 13.8678 13.8792 k = 0.0000 0.0000 0.6805 ( 2328 PWs) bands (ev): -17.3311 -17.3310 -16.3047 -16.3045 -15.0062 -15.0049 -14.9357 -14.9343 -5.9995 -5.9991 -5.4729 -5.4718 -2.9969 -2.9906 -2.8382 -2.8314 -0.5862 -0.5742 -0.2939 -0.2806 0.6123 0.6194 0.7536 0.7574 1.9667 1.9683 2.4113 2.4158 2.7352 2.7384 2.8263 2.8319 12.6608 12.6627 12.9439 12.9474 13.0184 13.0249 13.8460 13.8556 k = 0.0000 0.0000 0.6947 ( 2328 PWs) bands (ev): -17.3174 -17.3174 -16.3207 -16.3206 -15.0060 -15.0050 -14.9376 -14.9365 -5.9584 -5.9580 -5.5094 -5.5085 -2.9827 -2.9773 -2.8422 -2.8364 -0.5561 -0.5439 -0.3358 -0.3227 0.6161 0.6221 0.7395 0.7430 1.9801 1.9813 2.4071 2.4105 2.7477 2.7509 2.8190 2.8242 12.6662 12.6677 12.9474 12.9501 13.0361 13.0414 13.8277 13.8353 k = 0.0000 0.0000 0.7088 ( 2328 PWs) bands (ev): -17.3073 -17.3073 -16.3325 -16.3324 -15.0058 -15.0051 -14.9389 -14.9382 -5.9242 -5.9238 -5.5403 -5.5397 -2.9713 -2.9673 -2.8455 -2.8412 -0.5238 -0.5115 -0.3765 -0.3635 0.6205 0.6250 0.7284 0.7311 1.9901 1.9909 2.4037 2.4060 2.7593 2.7624 2.8115 2.8160 12.6701 12.6711 12.9501 12.9519 13.0499 13.0537 13.8141 13.8194 k = 0.0000 0.0000 0.7230 ( 2324 PWs) bands (ev): -17.3011 -17.3011 -16.3396 -16.3396 -15.0056 -15.0053 -14.9396 -14.9392 -5.9005 -5.9003 -5.5618 -5.5615 -2.9635 -2.9613 -2.8474 -2.8450 -0.4896 -0.4771 -0.4158 -0.4029 0.6244 0.6269 0.7213 0.7229 1.9963 1.9967 2.4017 2.4028 2.7691 2.7715 2.8050 2.8082 12.6725 12.6730 12.9519 12.9528 13.0590 13.0610 13.8061 13.8088 k = 0.0000 0.0000 0.7372 ( 2320 PWs) bands (ev): -17.2990 -17.2990 -16.3420 -16.3420 -15.0054 -15.0054 -14.9397 -14.9397 -5.8918 -5.8918 -5.5696 -5.5696 -2.9601 -2.9601 -2.8472 -2.8472 -0.4535 -0.4535 -0.4408 -0.4408 0.6268 0.6268 0.7193 0.7193 1.9986 1.9986 2.4014 2.4014 2.7745 2.7745 2.8032 2.8032 12.6735 12.6735 12.9528 12.9528 13.0628 13.0628 13.8043 13.8043 k = 0.0000 0.0000 0.7372 ( 2320 PWs) bands (ev): -17.2990 -17.2990 -16.3420 -16.3420 -15.0054 -15.0054 -14.9397 -14.9397 -5.8918 -5.8918 -5.5696 -5.5696 -2.9601 -2.9601 -2.8472 -2.8472 -0.4535 -0.4535 -0.4408 -0.4408 0.6268 0.6268 0.7193 0.7193 1.9986 1.9986 2.4014 2.4014 2.7745 2.7745 2.8032 2.8032 12.6735 12.6735 12.9528 12.9528 13.0628 13.0628 13.8043 13.8043 k =-0.0097 0.0105 0.7372 ( 2324 PWs) bands (ev): -17.2990 -17.2990 -16.3421 -16.3419 -15.0055 -15.0055 -14.9400 -14.9397 -5.8912 -5.8911 -5.5692 -5.5687 -2.9607 -2.9600 -2.8480 -2.8475 -0.4593 -0.4482 -0.4466 -0.4355 0.6266 0.6273 0.7191 0.7196 1.9985 1.9988 2.4017 2.4020 2.7707 2.7728 2.8031 2.8057 12.6726 12.6735 12.9524 12.9537 13.0614 13.0623 13.8041 13.8049 k =-0.0194 0.0210 0.7372 ( 2324 PWs) bands (ev): -17.2991 -17.2991 -16.3421 -16.3416 -15.0057 -15.0056 -14.9405 -14.9399 -5.8892 -5.8891 -5.5675 -5.5666 -2.9619 -2.9606 -2.8497 -2.8486 -0.4654 -0.4527 -0.4433 -0.4306 0.6264 0.6279 0.7189 0.7198 1.9986 1.9991 2.4030 2.4035 2.7632 2.7663 2.8049 2.8090 12.6709 12.6727 12.9526 12.9551 13.0582 13.0600 13.8043 13.8058 k =-0.0290 0.0315 0.7372 ( 2320 PWs) bands (ev): -17.2991 -17.2991 -16.3419 -16.3413 -15.0060 -15.0059 -14.9412 -14.9403 -5.8859 -5.8857 -5.5645 -5.5632 -2.9637 -2.9618 -2.8523 -2.8508 -0.4719 -0.4592 -0.4389 -0.4262 0.6265 0.6287 0.7187 0.7201 1.9988 1.9995 2.4053 2.4059 2.7531 2.7564 2.8071 2.8120 12.6683 12.6710 12.9535 12.9571 13.0531 13.0558 13.8048 13.8069 k =-0.0387 0.0420 0.7372 ( 2316 PWs) bands (ev): -17.2992 -17.2991 -16.3417 -16.3408 -15.0064 -15.0063 -14.9422 -14.9410 -5.8813 -5.8810 -5.5603 -5.5586 -2.9661 -2.9635 -2.8558 -2.8538 -0.4787 -0.4659 -0.4349 -0.4221 0.6267 0.6296 0.7184 0.7203 1.9991 2.0000 2.4084 2.4091 2.7409 2.7443 2.8088 2.8142 12.6649 12.6684 12.9551 12.9599 13.0463 13.0499 13.8055 13.8083 k =-0.0484 0.0524 0.7372 ( 2308 PWs) bands (ev): -17.2992 -17.2992 -16.3413 -16.3403 -15.0068 -15.0067 -14.9433 -14.9419 -5.8753 -5.8749 -5.5549 -5.5528 -2.9691 -2.9659 -2.8602 -2.8577 -0.4857 -0.4729 -0.4313 -0.4185 0.6272 0.6307 0.7182 0.7206 1.9994 2.0005 2.4123 2.4131 2.7271 2.7302 2.8095 2.8153 12.6605 12.6647 12.9576 12.9634 13.0378 13.0422 13.8062 13.8097 k =-0.0581 0.0629 0.7372 ( 2304 PWs) bands (ev): -17.2993 -17.2993 -16.3409 -16.3396 -15.0074 -15.0073 -14.9447 -14.9430 -5.8681 -5.8677 -5.5483 -5.5458 -2.9726 -2.9688 -2.8655 -2.8625 -0.4929 -0.4800 -0.4280 -0.4152 0.6277 0.6319 0.7179 0.7207 1.9997 2.0010 2.4169 2.4178 2.7117 2.7145 2.8093 2.8154 12.6550 12.6598 12.9611 12.9679 13.0278 13.0329 13.8070 13.8110 k =-0.0678 0.0734 0.7372 ( 2306 PWs) bands (ev): -17.2994 -17.2993 -16.3404 -16.3389 -15.0081 -15.0079 -14.9463 -14.9443 -5.8597 -5.8592 -5.5406 -5.5376 -2.9767 -2.9723 -2.8717 -2.8682 -0.5002 -0.4872 -0.4252 -0.4123 0.6284 0.6332 0.7176 0.7208 1.9998 2.0014 2.4221 2.4229 2.6950 2.6972 2.8080 2.8145 12.6484 12.6538 12.9656 12.9732 13.0164 13.0222 13.8075 13.8121 k =-0.0775 0.0839 0.7372 ( 2306 PWs) bands (ev): -17.2995 -17.2995 -16.3398 -16.3381 -15.0088 -15.0087 -14.9481 -14.9458 -5.8501 -5.8495 -5.5317 -5.5284 -2.9814 -2.9763 -2.8786 -2.8746 -0.5075 -0.4945 -0.4226 -0.4097 0.6293 0.6346 0.7171 0.7208 1.9998 2.0015 2.4277 2.4283 2.6770 2.6787 2.8058 2.8125 12.6408 12.6465 12.9708 12.9790 13.0042 13.0105 13.8076 13.8127 k =-0.0871 0.0944 0.7372 ( 2306 PWs) bands (ev): -17.2996 -17.2996 -16.3391 -16.3373 -15.0097 -15.0095 -14.9500 -14.9475 -5.8394 -5.8387 -5.5218 -5.5180 -2.9865 -2.9808 -2.8863 -2.8818 -0.5147 -0.5016 -0.4202 -0.4074 0.6302 0.6361 0.7166 0.7206 1.9994 2.0014 2.4333 2.4338 2.6581 2.6591 2.8028 2.8098 12.6320 12.6381 12.9742 12.9813 12.9956 13.0004 13.8072 13.8127 k =-0.0968 0.1049 0.7372 ( 2306 PWs) bands (ev): -17.2998 -17.2997 -16.3383 -16.3363 -15.0106 -15.0103 -14.9522 -14.9494 -5.8276 -5.8269 -5.5108 -5.5067 -2.9921 -2.9858 -2.8946 -2.8897 -0.5218 -0.5086 -0.4181 -0.4051 0.6313 0.6377 0.7160 0.7203 1.9986 2.0008 2.4382 2.4391 2.6385 2.6392 2.7990 2.8063 12.6223 12.6285 12.9667 12.9728 12.9967 13.0024 13.8061 13.8120 k =-0.1065 0.1154 0.7372 ( 2310 PWs) bands (ev): -17.3000 -17.2999 -16.3375 -16.3353 -15.0115 -15.0113 -14.9544 -14.9515 -5.8149 -5.8140 -5.4989 -5.4944 -2.9982 -2.9913 -2.9036 -2.8982 -0.5285 -0.5154 -0.4160 -0.4030 0.6324 0.6392 0.7152 0.7198 1.9972 1.9996 2.4417 2.4436 2.6182 2.6201 2.7946 2.8022 12.6116 12.6180 12.9510 12.9582 13.0047 13.0121 13.8041 13.8103 k =-0.1162 0.1259 0.7372 ( 2298 PWs) bands (ev): -17.3002 -17.3001 -16.3366 -16.3342 -15.0125 -15.0122 -14.9569 -14.9537 -5.8011 -5.8002 -5.4861 -5.4812 -3.0047 -2.9972 -2.9131 -2.9073 -0.5350 -0.5217 -0.4139 -0.4009 0.6337 0.6408 0.7143 0.7192 1.9950 1.9976 2.4425 2.4460 2.5990 2.6027 2.7897 2.7977 12.6002 12.6066 12.9332 12.9410 13.0159 13.0239 13.8011 13.8076 k =-0.1259 0.1364 0.7372 ( 2294 PWs) bands (ev): -17.3004 -17.3003 -16.3356 -16.3331 -15.0136 -15.0132 -14.9594 -14.9560 -5.7866 -5.7856 -5.4725 -5.4672 -3.0116 -3.0036 -2.9231 -2.9169 -0.5409 -0.5276 -0.4118 -0.3988 0.6349 0.6424 0.7132 0.7183 1.9919 1.9947 2.4390 2.4443 2.5827 2.5886 2.7846 2.7929 12.5882 12.5945 12.9141 12.9224 13.0288 13.0370 13.7969 13.8037 k =-0.1355 0.1468 0.7372 ( 2292 PWs) bands (ev): -17.3007 -17.3006 -16.3346 -16.3320 -15.0146 -15.0143 -14.9621 -14.9584 -5.7712 -5.7701 -5.4581 -5.4525 -3.0188 -3.0103 -2.9335 -2.9269 -0.5463 -0.5330 -0.4095 -0.3964 0.6362 0.6440 0.7119 0.7173 1.9876 1.9907 2.4294 2.4365 2.5715 2.5794 2.7794 2.7880 12.5757 12.5820 12.8941 12.9027 13.0430 13.0514 13.7915 13.7985 k =-0.1452 0.1573 0.7372 ( 2292 PWs) bands (ev): -17.3010 -17.3009 -16.3336 -16.3308 -15.0157 -15.0153 -14.9648 -14.9610 -5.7552 -5.7540 -5.4430 -5.4370 -3.0264 -3.0173 -2.9442 -2.9372 -0.5511 -0.5377 -0.4070 -0.3939 0.6374 0.6455 0.7104 0.7160 1.9820 1.9854 2.4127 2.4210 2.5667 2.5761 2.7742 2.7831 12.5628 12.5691 12.8733 12.8823 13.0584 13.0667 13.7848 13.7920 k =-0.1549 0.1678 0.7372 ( 2294 PWs) bands (ev): -17.3013 -17.3012 -16.3325 -16.3296 -15.0168 -15.0164 -14.9676 -14.9637 -5.7385 -5.7373 -5.4273 -5.4210 -3.0342 -3.0247 -2.9551 -2.9478 -0.5552 -0.5417 -0.4041 -0.3910 0.6387 0.6470 0.7087 0.7145 1.9749 1.9785 2.3897 2.3983 2.5680 2.5779 2.7694 2.7785 12.5499 12.5561 12.8521 12.8613 13.0746 13.0828 13.7768 13.7842 k =-0.1646 0.1783 0.7372 ( 2294 PWs) bands (ev): -17.3017 -17.3016 -16.3314 -16.3284 -15.0179 -15.0175 -14.9705 -14.9664 -5.7214 -5.7201 -5.4111 -5.4045 -3.0422 -3.0322 -2.9662 -2.9586 -0.5584 -0.5449 -0.4008 -0.3877 0.6398 0.6484 0.7069 0.7127 1.9661 1.9699 2.3616 2.3700 2.5737 2.5837 2.7649 2.7744 12.5371 12.5431 12.8306 12.8400 13.0914 13.0996 13.7673 13.7749 k =-0.1743 0.1888 0.7372 ( 2298 PWs) bands (ev): -17.3021 -17.3020 -16.3303 -16.3272 -15.0190 -15.0185 -14.9734 -14.9692 -5.7038 -5.7025 -5.3945 -5.3876 -3.0503 -3.0400 -2.9773 -2.9695 -0.5607 -0.5472 -0.3971 -0.3840 0.6409 0.6496 0.7048 0.7108 1.9554 1.9594 2.3295 2.3377 2.5822 2.5921 2.7611 2.7708 12.5244 12.5304 12.8090 12.8185 13.1088 13.1168 13.7564 13.7641 k =-0.1839 0.1993 0.7372 ( 2298 PWs) bands (ev): -17.3025 -17.3024 -16.3292 -16.3259 -15.0200 -15.0196 -14.9764 -14.9720 -5.6859 -5.6845 -5.3776 -5.3704 -3.0585 -3.0480 -2.9884 -2.9804 -0.5621 -0.5486 -0.3927 -0.3796 0.6419 0.6508 0.7026 0.7086 1.9426 1.9468 2.2944 2.3022 2.5927 2.6023 2.7580 2.7680 12.5122 12.5180 12.7874 12.7970 13.1264 13.1342 13.7441 13.7520 k =-0.1936 0.2098 0.7372 ( 2294 PWs) bands (ev): -17.3029 -17.3028 -16.3281 -16.3247 -15.0210 -15.0206 -14.9793 -14.9748 -5.6679 -5.6664 -5.3604 -5.3529 -3.0667 -3.0560 -2.9993 -2.9912 -0.5624 -0.5489 -0.3877 -0.3746 0.6427 0.6517 0.7002 0.7062 1.9276 1.9320 2.2568 2.2643 2.6044 2.6138 2.7559 2.7660 12.5004 12.5062 12.7660 12.7758 13.1440 13.1517 13.7305 13.7384 k =-0.2033 0.2203 0.7372 ( 2294 PWs) bands (ev): -17.3034 -17.3033 -16.3269 -16.3235 -15.0220 -15.0215 -14.9823 -14.9777 -5.6497 -5.6482 -5.3430 -5.3353 -3.0749 -3.0640 -3.0101 -3.0019 -0.5616 -0.5480 -0.3819 -0.3688 0.6434 0.6526 0.6976 0.7037 1.9103 1.9148 2.2170 2.2243 2.6170 2.6262 2.7548 2.7650 12.4894 12.4951 12.7450 12.7548 13.1616 13.1690 13.7154 13.7234 k =-0.2130 0.2308 0.7372 ( 2294 PWs) bands (ev): -17.3040 -17.3039 -16.3258 -16.3223 -15.0230 -15.0225 -14.9852 -14.9805 -5.6315 -5.6300 -5.3256 -5.3177 -3.0830 -3.0720 -3.0206 -3.0124 -0.5596 -0.5460 -0.3753 -0.3622 0.6440 0.6532 0.6949 0.7009 1.8906 1.8952 2.1754 2.1824 2.6302 2.6392 2.7547 2.7651 12.4792 12.4849 12.7245 12.7344 13.1787 13.1859 13.6990 13.7072 k =-0.2130 0.2308 0.7372 ( 2294 PWs) bands (ev): -17.3040 -17.3039 -16.3258 -16.3223 -15.0230 -15.0225 -14.9852 -14.9805 -5.6315 -5.6300 -5.3256 -5.3177 -3.0830 -3.0720 -3.0206 -3.0124 -0.5596 -0.5460 -0.3753 -0.3622 0.6440 0.6532 0.6949 0.7009 1.8906 1.8952 2.1754 2.1824 2.6302 2.6392 2.7547 2.7651 12.4792 12.4849 12.7245 12.7344 13.1787 13.1859 13.6990 13.7072 k =-0.2198 0.2382 0.7271 ( 2290 PWs) bands (ev): -17.3049 -17.3048 -16.3245 -16.3209 -15.0211 -15.0205 -14.9895 -14.9849 -5.6252 -5.6236 -5.3063 -5.2983 -3.0767 -3.0660 -3.0405 -3.0330 -0.5721 -0.5591 -0.3530 -0.3401 0.6559 0.6627 0.6811 0.6873 1.8678 1.8726 2.1545 2.1614 2.6398 2.6492 2.7535 2.7642 12.4710 12.4768 12.6989 12.7085 13.1898 13.1969 13.6999 13.7087 k =-0.2267 0.2456 0.7170 ( 2296 PWs) bands (ev): -17.3070 -17.3069 -16.3219 -16.3184 -15.0191 -15.0184 -14.9936 -14.9891 -5.6262 -5.6246 -5.2801 -5.2721 -3.0736 -3.0694 -3.0523 -3.0509 -0.5840 -0.5714 -0.3296 -0.3169 0.6565 0.6628 0.6766 0.6876 1.8440 1.8489 2.1325 2.1393 2.6483 2.6583 2.7531 2.7641 12.4597 12.4658 12.6757 12.6848 13.2019 13.2089 13.7018 13.7111 k =-0.2335 0.2530 0.7070 ( 2296 PWs) bands (ev): -17.3100 -17.3099 -16.3184 -16.3148 -15.0171 -15.0161 -14.9975 -14.9931 -5.6327 -5.6309 -5.2488 -5.2409 -3.0894 -3.0846 -3.0561 -3.0477 -0.5949 -0.5829 -0.3052 -0.2929 0.6430 0.6494 0.6895 0.7003 1.8195 1.8245 2.1095 2.1163 2.6558 2.6663 2.7536 2.7648 12.4453 12.4518 12.6555 12.6641 13.2149 13.2218 13.7045 13.7143 k =-0.2403 0.2604 0.6969 ( 2292 PWs) bands (ev): -17.3137 -17.3136 -16.3140 -16.3104 -15.0153 -15.0138 -15.0010 -14.9969 -5.6430 -5.6410 -5.2142 -5.2064 -3.1119 -3.1059 -3.0515 -3.0414 -0.6048 -0.5934 -0.2802 -0.2682 0.6277 0.6339 0.7054 0.7157 1.7945 1.7996 2.0858 2.0925 2.6622 2.6731 2.7550 2.7663 12.4278 12.4348 12.6386 12.6467 13.2284 13.2351 13.7079 13.7180 k =-0.2472 0.2678 0.6868 ( 2290 PWs) bands (ev): -17.3181 -17.3180 -16.3089 -16.3053 -15.0143 -15.0115 -15.0037 -15.0001 -5.6556 -5.6535 -5.1776 -5.1700 -3.1352 -3.1291 -3.0455 -3.0349 -0.6137 -0.6027 -0.2547 -0.2430 0.6122 0.6180 0.7224 0.7324 1.7693 1.7745 2.0615 2.0681 2.6675 2.6788 2.7572 2.7684 12.4078 12.4154 12.6249 12.6325 13.2422 13.2487 13.7117 13.7221 k =-0.2540 0.2752 0.6767 ( 2289 PWs) bands (ev): -17.3229 -17.3229 -16.3034 -16.2998 -15.0148 -15.0100 -15.0050 -15.0016 -5.6697 -5.6674 -5.1402 -5.1326 -3.1589 -3.1529 -3.0393 -3.0284 -0.6216 -0.6111 -0.2289 -0.2176 0.5965 0.6020 0.7402 0.7499 1.7442 1.7493 2.0366 2.0433 2.6717 2.6832 2.7600 2.7710 12.3861 12.3941 12.6140 12.6214 13.2562 13.2624 13.7156 13.7263 k =-0.2608 0.2826 0.6667 ( 2291 PWs) bands (ev): -17.3281 -17.3281 -16.2975 -16.2939 -15.0169 -15.0113 -15.0039 -15.0008 -5.6845 -5.6821 -5.1026 -5.0951 -3.1827 -3.1769 -3.0331 -3.0221 -0.6284 -0.6184 -0.2029 -0.1919 0.5807 0.5860 0.7586 0.7681 1.7193 1.7245 2.0115 2.0181 2.6750 2.6866 2.7633 2.7739 12.3634 12.3718 12.6056 12.6127 13.2701 13.2761 13.7195 13.7304 k =-0.2677 0.2900 0.6566 ( 2291 PWs) bands (ev): -17.3335 -17.3335 -16.2914 -16.2878 -15.0198 -15.0142 -15.0015 -14.9987 -5.6995 -5.6969 -5.0655 -5.0581 -3.2064 -3.2009 -3.0271 -3.0159 -0.6343 -0.6247 -0.1768 -0.1663 0.5650 0.5698 0.7774 0.7867 1.6951 1.7002 1.9861 1.9927 2.6776 2.6892 2.7668 2.7768 12.3404 12.3493 12.5991 12.6061 13.2839 13.2897 13.7232 13.7343 k =-0.2745 0.2974 0.6465 ( 2285 PWs) bands (ev): -17.3390 -17.3389 -16.2853 -16.2817 -15.0228 -15.0173 -14.9986 -14.9961 -5.7143 -5.7116 -5.0292 -5.0219 -3.2298 -3.2247 -3.0212 -3.0099 -0.6393 -0.6301 -0.1508 -0.1408 0.5492 0.5536 0.7965 0.8056 1.6717 1.6767 1.9607 1.9673 2.6797 2.6911 2.7704 2.7798 12.3179 12.3270 12.5942 12.6012 13.2974 13.3030 13.7264 13.7376 k =-0.2813 0.3048 0.6364 ( 2285 PWs) bands (ev): -17.3444 -17.3443 -16.2792 -16.2757 -15.0258 -15.0205 -14.9957 -14.9932 -5.7287 -5.7259 -4.9943 -4.9870 -3.2527 -3.2480 -3.0155 -3.0042 -0.6433 -0.6345 -0.1252 -0.1157 0.5335 0.5374 0.8157 0.8246 1.6494 1.6543 1.9354 1.9421 2.6813 2.6925 2.7739 2.7826 12.2963 12.3056 12.5905 12.5976 13.3105 13.3158 13.7290 13.7402 k =-0.2882 0.3122 0.6264 ( 2285 PWs) bands (ev): -17.3496 -17.3496 -16.2734 -16.2698 -15.0288 -15.0235 -14.9928 -14.9903 -5.7423 -5.7395 -4.9610 -4.9538 -3.2750 -3.2707 -3.0101 -2.9987 -0.6465 -0.6380 -0.1001 -0.0912 0.5178 0.5212 0.8347 0.8436 1.6285 1.6332 1.9104 1.9172 2.6826 2.6936 2.7771 2.7851 12.2761 12.2855 12.5880 12.5951 13.3232 13.3283 13.7307 13.7420 k =-0.2950 0.3196 0.6163 ( 2283 PWs) bands (ev): -17.3547 -17.3546 -16.2678 -16.2642 -15.0316 -15.0264 -14.9900 -14.9873 -5.7551 -5.7523 -4.9297 -4.9226 -3.2962 -3.2925 -3.0049 -2.9935 -0.6488 -0.6407 -0.0759 -0.0675 0.5024 0.5051 0.8534 0.8622 1.6093 1.6138 1.8860 1.8927 2.6836 2.6943 2.7801 2.7873 12.2575 12.2670 12.5863 12.5936 13.3354 13.3402 13.7314 13.7427 k =-0.3018 0.3270 0.6062 ( 2288 PWs) bands (ev): -17.3594 -17.3594 -16.2626 -16.2591 -15.0342 -15.0292 -14.9872 -14.9844 -5.7669 -5.7640 -4.9007 -4.8938 -3.3163 -3.3130 -3.0001 -2.9886 -0.6504 -0.6426 -0.0528 -0.0451 0.4872 0.4893 0.8716 0.8803 1.5919 1.5963 1.8622 1.8690 2.6844 2.6949 2.7827 2.7892 12.2407 12.2503 12.5854 12.5928 13.3470 13.3516 13.7309 13.7422 k =-0.3087 0.3344 0.5961 ( 2280 PWs) bands (ev): -17.3637 -17.3637 -16.2578 -16.2543 -15.0367 -15.0318 -14.9845 -14.9817 -5.7775 -5.7745 -4.8743 -4.8675 -3.3348 -3.3321 -2.9955 -2.9840 -0.6513 -0.6437 -0.0312 -0.0243 0.4727 0.4740 0.8889 0.8976 1.5767 1.5809 1.8393 1.8462 2.6851 2.6954 2.7850 2.7907 12.2260 12.2357 12.5853 12.5927 13.3580 13.3624 13.7290 13.7403 k =-0.3155 0.3418 0.5861 ( 2280 PWs) bands (ev): -17.3675 -17.3675 -16.2535 -16.2500 -15.0390 -15.0342 -14.9820 -14.9790 -5.7868 -5.7838 -4.8509 -4.8442 -3.3517 -3.3495 -2.9913 -2.9798 -0.6514 -0.6441 -0.0117 -0.0056 0.4591 0.4595 0.9052 0.9139 1.5639 1.5679 1.8176 1.8245 2.6857 2.6957 2.7869 2.7919 12.2135 12.2233 12.5857 12.5933 13.3684 13.3726 13.7258 13.7370 k =-0.3223 0.3492 0.5760 ( 2281 PWs) bands (ev): -17.3709 -17.3709 -16.2498 -16.2463 -15.0411 -15.0365 -14.9797 -14.9766 -5.7948 -5.7917 -4.8307 -4.8241 -3.3666 -3.3649 -2.9874 -2.9760 -0.6509 -0.6438 0.0052 0.0104 0.4462 0.4468 0.9202 0.9288 1.5537 1.5575 1.7973 1.8043 2.6862 2.6959 2.7885 2.7928 12.2034 12.2131 12.5868 12.5945 13.3783 13.3822 13.7209 13.7322 k =-0.3292 0.3566 0.5659 ( 2284 PWs) bands (ev): -17.3737 -17.3737 -16.2467 -16.2432 -15.0431 -15.0385 -14.9776 -14.9743 -5.8013 -5.7982 -4.8140 -4.8075 -3.3793 -3.3780 -2.9839 -2.9725 -0.6497 -0.6428 0.0189 0.0231 0.4346 0.4363 0.9335 0.9421 1.5463 1.5499 1.7786 1.7857 2.6867 2.6961 2.7898 2.7934 12.1956 12.2053 12.5883 12.5962 13.3875 13.3912 13.7145 13.7257 k =-0.3360 0.3640 0.5558 ( 2281 PWs) bands (ev): -17.3759 -17.3759 -16.2442 -16.2408 -15.0448 -15.0404 -14.9757 -14.9723 -5.8063 -5.8032 -4.8010 -4.7947 -3.3898 -3.3884 -2.9808 -2.9694 -0.6479 -0.6412 0.0287 0.0318 0.4253 0.4282 0.9450 0.9535 1.5418 1.5452 1.7619 1.7691 2.6871 2.6962 2.7908 2.7938 12.1903 12.2000 12.5904 12.5983 13.3961 13.3996 13.7063 13.7176 k =-0.3428 0.3714 0.5458 ( 2281 PWs) bands (ev): -17.3775 -17.3775 -16.2424 -16.2390 -15.0463 -15.0421 -14.9741 -14.9705 -5.8097 -5.8066 -4.7920 -4.7857 -3.3978 -3.3960 -2.9781 -2.9668 -0.6455 -0.6389 0.0339 0.0361 0.4187 0.4229 0.9542 0.9627 1.5404 1.5437 1.7473 1.7546 2.6874 2.6963 2.7915 2.7939 12.1874 12.1970 12.5929 12.6010 13.4042 13.4075 13.6965 13.7078 k =-0.3497 0.3788 0.5357 ( 2285 PWs) bands (ev): -17.3785 -17.3785 -16.2413 -16.2379 -15.0477 -15.0436 -14.9727 -14.9690 -5.8116 -5.8085 -4.7870 -4.7808 -3.4032 -3.4007 -2.9759 -2.9645 -0.6424 -0.6360 0.0339 0.0357 0.4155 0.4209 0.9611 0.9694 1.5421 1.5452 1.7352 1.7426 2.6877 2.6963 2.7919 2.7939 12.1869 12.1965 12.5959 12.6040 13.4116 13.4148 13.6850 13.6964 k =-0.3565 0.3862 0.5256 ( 2285 PWs) bands (ev): -17.3789 -17.3788 -16.2409 -16.2374 -15.0488 -15.0449 -14.9716 -14.9677 -5.8118 -5.8087 -4.7862 -4.7800 -3.4057 -3.4026 -2.9740 -2.9627 -0.6388 -0.6324 0.0285 0.0305 0.4155 0.4220 0.9653 0.9735 1.5470 1.5500 1.7257 1.7332 2.6880 2.6963 2.7920 2.7937 12.1888 12.1984 12.5993 12.6075 13.4185 13.4215 13.6718 13.6833 k =-0.3565 0.3862 0.5256 ( 2285 PWs) bands (ev): -17.3789 -17.3788 -16.2409 -16.2374 -15.0488 -15.0449 -14.9716 -14.9677 -5.8118 -5.8087 -4.7862 -4.7800 -3.4057 -3.4026 -2.9740 -2.9627 -0.6388 -0.6324 0.0285 0.0305 0.4155 0.4220 0.9653 0.9735 1.5470 1.5500 1.7257 1.7332 2.6880 2.6963 2.7920 2.7937 12.1888 12.1984 12.5993 12.6075 13.4185 13.4215 13.6718 13.6833 k =-0.3496 0.3788 0.5155 ( 2285 PWs) bands (ev): -17.3905 -17.3904 -16.2276 -16.2241 -15.0486 -15.0446 -14.9664 -14.9624 -5.8586 -5.8555 -4.7588 -4.7526 -3.4289 -3.4256 -2.9647 -2.9533 -0.6566 -0.6501 0.0129 0.0147 0.4434 0.4497 0.9752 0.9836 1.5708 1.5738 1.7819 1.7893 2.6643 2.6728 2.7817 2.7835 12.1627 12.1725 12.6054 12.6136 13.4385 13.4419 13.7047 13.7165 k =-0.3428 0.3714 0.5054 ( 2283 PWs) bands (ev): -17.4033 -17.4033 -16.2128 -16.2093 -15.0482 -15.0441 -14.9610 -14.9568 -5.9066 -5.9035 -4.7314 -4.7251 -3.4525 -3.4491 -2.9558 -2.9443 -0.6721 -0.6656 -0.0003 0.0013 0.4721 0.4782 0.9853 0.9939 1.5928 1.5958 1.8368 1.8441 2.6397 2.6484 2.7715 2.7733 12.1373 12.1474 12.6122 12.6203 13.4571 13.4610 13.7363 13.7483 k =-0.3359 0.3639 0.4953 ( 2291 PWs) bands (ev): -17.4175 -17.4174 -16.1966 -16.1930 -15.0475 -15.0434 -14.9555 -14.9511 -5.9556 -5.9525 -4.7041 -4.6977 -3.4765 -3.4730 -2.9475 -2.9358 -0.6855 -0.6789 -0.0110 -0.0097 0.5016 0.5075 0.9956 1.0044 1.6127 1.6158 1.8900 1.8972 2.6146 2.6234 2.7615 2.7632 12.1128 12.1231 12.6195 12.6275 13.4740 13.4783 13.7664 13.7785 k =-0.3291 0.3565 0.4852 ( 2289 PWs) bands (ev): -17.4329 -17.4328 -16.1788 -16.1752 -15.0465 -15.0424 -14.9497 -14.9453 -6.0056 -6.0025 -4.6771 -4.6706 -3.5008 -3.4971 -2.9398 -2.9280 -0.6968 -0.6900 -0.0191 -0.0179 0.5317 0.5374 1.0060 1.0150 1.6307 1.6339 1.9413 1.9484 2.5891 2.5980 2.7516 2.7534 12.0892 12.0998 12.6275 12.6353 13.4887 13.4935 13.7946 13.8069 k =-0.3222 0.3491 0.4751 ( 2285 PWs) bands (ev): -17.4494 -17.4493 -16.1595 -16.1558 -15.0452 -15.0411 -14.9438 -14.9393 -6.0563 -6.0533 -4.6504 -4.6439 -3.5253 -3.5215 -2.9327 -2.9208 -0.7059 -0.6991 -0.0243 -0.0234 0.5624 0.5679 1.0164 1.0256 1.6466 1.6500 1.9904 1.9974 2.5635 2.5724 2.7421 2.7439 12.0666 12.0775 12.6359 12.6436 13.5008 13.5061 13.8208 13.8332 k =-0.3154 0.3417 0.4650 ( 2287 PWs) bands (ev): -17.4671 -17.4670 -16.1387 -16.1350 -15.0437 -15.0395 -14.9378 -14.9331 -6.1077 -6.1047 -4.6242 -4.6176 -3.5500 -3.5461 -2.9263 -2.9144 -0.7132 -0.7062 -0.0266 -0.0258 0.5935 0.5989 1.0268 1.0363 1.6605 1.6639 2.0369 2.0437 2.5382 2.5470 2.7331 2.7347 12.0451 12.0562 12.6447 12.6523 13.5098 13.5156 13.8445 13.8570 k =-0.3085 0.3342 0.4549 ( 2291 PWs) bands (ev): -17.4859 -17.4858 -16.1164 -16.1128 -15.0420 -15.0378 -14.9316 -14.9268 -6.1597 -6.1568 -4.5987 -4.5921 -3.5748 -3.5708 -2.9207 -2.9087 -0.7186 -0.7115 -0.0258 -0.0252 0.6250 0.6303 1.0372 1.0469 1.6722 1.6758 2.0803 2.0867 2.5138 2.5223 2.7246 2.7262 12.0245 12.0359 12.6540 12.6614 13.5153 13.5214 13.8656 13.8780 k =-0.3016 0.3268 0.4447 ( 2287 PWs) bands (ev): -17.5057 -17.5056 -16.0928 -16.0892 -15.0400 -15.0358 -14.9253 -14.9204 -6.2123 -6.2094 -4.5739 -4.5672 -3.5996 -3.5955 -2.9159 -2.9039 -0.7223 -0.7150 -0.0217 -0.0212 0.6567 0.6619 1.0474 1.0575 1.6818 1.6856 2.1198 2.1258 2.4910 2.4990 2.7167 2.7183 12.0049 12.0166 12.6637 12.6710 13.5167 13.5232 13.8837 13.8961 k =-0.2948 0.3194 0.4346 ( 2287 PWs) bands (ev): -17.5265 -17.5264 -16.0678 -16.0642 -15.0377 -15.0335 -14.9189 -14.9139 -6.2652 -6.2624 -4.5498 -4.5431 -3.6244 -3.6201 -2.9120 -2.9000 -0.7245 -0.7171 -0.0143 -0.0138 0.6885 0.6936 1.0575 1.0679 1.6893 1.6933 2.1546 2.1596 2.4710 2.4783 2.7097 2.7111 11.9862 11.9981 12.6738 12.6809 13.5135 13.5203 13.8987 13.9110 k =-0.2879 0.3120 0.4245 ( 2289 PWs) bands (ev): -17.5481 -17.5480 -16.0415 -16.0379 -15.0353 -15.0310 -14.9123 -14.9073 -6.3184 -6.3158 -4.5266 -4.5199 -3.6491 -3.6447 -2.9090 -2.8971 -0.7252 -0.7177 -0.0035 -0.0029 0.7202 0.7253 1.0674 1.0781 1.6947 1.6988 2.1829 2.1867 2.4555 2.4615 2.7037 2.7050 11.9683 11.9804 12.6842 12.6911 13.5051 13.5122 13.9105 13.9226 k =-0.2811 0.3045 0.4144 ( 2287 PWs) bands (ev): -17.5705 -17.5703 -16.0140 -16.0104 -15.0326 -15.0284 -14.9057 -14.9006 -6.3719 -6.3693 -4.5042 -4.4976 -3.6736 -3.6691 -2.9071 -2.8952 -0.7248 -0.7171 0.0109 0.0116 0.7517 0.7569 1.0771 1.0882 1.6979 1.7023 2.2029 2.2050 2.4463 2.4504 2.6988 2.7000 11.9512 11.9634 12.6951 12.7018 13.4911 13.4983 13.9192 13.9311 k =-0.2742 0.2971 0.4043 ( 2285 PWs) bands (ev): -17.5935 -17.5934 -15.9853 -15.9818 -15.0297 -15.0255 -14.8990 -14.8939 -6.4254 -6.4230 -4.4828 -4.4761 -3.6978 -3.6932 -2.9062 -2.8943 -0.7231 -0.7154 0.0288 0.0297 0.7827 0.7880 1.0866 1.0983 1.6992 1.7038 2.2123 2.2137 2.4449 2.4468 2.6953 2.6963 11.9345 11.9469 12.7064 12.7128 13.4708 13.4781 13.9250 13.9366 k =-0.2674 0.2897 0.3942 ( 2297 PWs) bands (ev): -17.6172 -17.6171 -15.9556 -15.9520 -15.0267 -15.0225 -14.8922 -14.8871 -6.4791 -6.4768 -4.4623 -4.4557 -3.7218 -3.7171 -2.9063 -2.8945 -0.7205 -0.7127 0.0504 0.0514 0.8130 0.8184 1.0961 1.1083 1.6985 1.7033 2.2104 2.2136 2.4505 2.4510 2.6934 2.6941 11.9182 11.9307 12.7180 12.7242 13.4439 13.4512 13.9283 13.9395 k =-0.2605 0.2822 0.3841 ( 2301 PWs) bands (ev): -17.6414 -17.6412 -15.9248 -15.9213 -15.0235 -15.0194 -14.8854 -14.8802 -6.5327 -6.5305 -4.4426 -4.4361 -3.7454 -3.7406 -2.9076 -2.8959 -0.7170 -0.7091 0.0755 0.0766 0.8421 0.8478 1.1057 1.1184 1.6961 1.7011 2.2003 2.2053 2.4603 2.4621 2.6933 2.6938 11.9019 11.9145 12.7302 12.7361 13.4102 13.4174 13.9295 13.9403 k =-0.2537 0.2748 0.3740 ( 2305 PWs) bands (ev): -17.6660 -17.6658 -15.8931 -15.8897 -15.0202 -15.0161 -14.8785 -14.8733 -6.5863 -6.5841 -4.4239 -4.4174 -3.7686 -3.7638 -2.9101 -2.8985 -0.7126 -0.7047 0.1042 0.1054 0.8697 0.8757 1.1156 1.1290 1.6920 1.6973 2.1848 2.1910 2.4731 2.4759 2.6949 2.6956 11.8856 11.8982 12.7429 12.7483 13.3696 13.3768 13.9292 13.9394 k =-0.2468 0.2674 0.3639 ( 2301 PWs) bands (ev): -17.6909 -17.6908 -15.8606 -15.8572 -15.0167 -15.0126 -14.8716 -14.8664 -6.6396 -6.6376 -4.4061 -4.3996 -3.7913 -3.7864 -2.9137 -2.9022 -0.7076 -0.6996 0.1363 0.1375 0.8951 0.9014 1.1264 1.1404 1.6866 1.6920 2.1661 2.1731 2.4868 2.4900 2.6985 2.6996 11.8688 11.8814 12.7560 12.7609 13.3226 13.3297 13.9277 13.9375 k =-0.2399 0.2600 0.3538 ( 2301 PWs) bands (ev): -17.7161 -17.7159 -15.8273 -15.8240 -15.0131 -15.0091 -14.8647 -14.8595 -6.6928 -6.6909 -4.3891 -4.3827 -3.8135 -3.8085 -2.9186 -2.9072 -0.7018 -0.6938 0.1717 0.1729 0.9176 0.9243 1.1387 1.1531 1.6799 1.6855 2.1456 2.1531 2.4999 2.5031 2.7039 2.7057 11.8513 11.8637 12.7695 12.7736 13.2697 13.2769 13.9256 13.9348 k =-0.2331 0.2525 0.3437 ( 2305 PWs) bands (ev): -17.7414 -17.7413 -15.7934 -15.7901 -15.0095 -15.0055 -14.8577 -14.8526 -6.7456 -6.7438 -4.3729 -4.3666 -3.8352 -3.8301 -2.9247 -2.9134 -0.6954 -0.6874 0.2101 0.2114 0.9365 0.9434 1.1529 1.1677 1.6722 1.6780 2.1242 2.1319 2.5116 2.5147 2.7112 2.7136 11.8328 11.8450 12.7829 12.7861 13.2120 13.2195 13.9230 13.9317 k =-0.2262 0.2451 0.3336 ( 2301 PWs) bands (ev): -17.7668 -17.7667 -15.7589 -15.7556 -15.0057 -15.0018 -14.8508 -14.8457 -6.7980 -6.7963 -4.3575 -4.3513 -3.8562 -3.8511 -2.9321 -2.9209 -0.6883 -0.6804 0.2515 0.2528 0.9513 0.9581 1.1699 1.1847 1.6639 1.6698 2.1024 2.1103 2.5219 2.5246 2.7198 2.7228 11.8130 11.8248 12.7954 12.7974 13.1512 13.1594 13.9202 13.9285 k =-0.2194 0.2377 0.3234 ( 2305 PWs) bands (ev): -17.7922 -17.7921 -15.7239 -15.7206 -15.0019 -14.9981 -14.8439 -14.8388 -6.8500 -6.8484 -4.3428 -4.3368 -3.8765 -3.8714 -2.9407 -2.9297 -0.6807 -0.6729 0.2955 0.2968 0.9616 0.9681 1.1897 1.2043 1.6551 1.6611 2.0806 2.0885 2.5306 2.5330 2.7294 2.7330 11.7915 11.8029 12.8042 12.8062 13.0904 13.0998 13.9174 13.9252 k =-0.2125 0.2303 0.3133 ( 2301 PWs) bands (ev): -17.8176 -17.8174 -15.6885 -15.6853 -14.9981 -14.9943 -14.8370 -14.8320 -6.9014 -6.9000 -4.3288 -4.3229 -3.8962 -3.8910 -2.9505 -2.9397 -0.6725 -0.6648 0.3420 0.3432 0.9673 0.9733 1.2124 1.2265 1.6460 1.6520 2.0589 2.0668 2.5382 2.5403 2.7394 2.7434 11.7680 11.7790 12.8036 12.8086 13.0350 13.0468 13.9145 13.9220 k =-0.2057 0.2228 0.3032 ( 2311 PWs) bands (ev): -17.8428 -17.8426 -15.6528 -15.6497 -14.9943 -14.9906 -14.8302 -14.8253 -6.9523 -6.9509 -4.3154 -4.3096 -3.9151 -3.9098 -2.9616 -2.9509 -0.6637 -0.6561 0.3907 0.3919 0.9688 0.9741 1.2375 1.2510 1.6368 1.6429 2.0374 2.0453 2.5449 2.5468 2.7492 2.7537 11.7423 11.7527 12.7860 12.7947 12.9955 13.0097 13.9117 13.9188 k =-0.1988 0.2154 0.2931 ( 2315 PWs) bands (ev): -17.8677 -17.8676 -15.6169 -15.6138 -14.9904 -14.9868 -14.8235 -14.8186 -7.0025 -7.0012 -4.3026 -4.2970 -3.9332 -3.9279 -2.9739 -2.9634 -0.6544 -0.6469 0.4412 0.4424 0.9664 0.9712 1.2645 1.2773 1.6277 1.6338 2.0163 2.0241 2.5510 2.5527 2.7586 2.7635 11.7141 11.7238 12.7454 12.7559 12.9808 12.9956 13.9089 13.9157 k =-0.1920 0.2080 0.2830 ( 2311 PWs) bands (ev): -17.8924 -17.8923 -15.5809 -15.5779 -14.9865 -14.9830 -14.8168 -14.8120 -7.0519 -7.0508 -4.2904 -4.2848 -3.9504 -3.9451 -2.9874 -2.9771 -0.6445 -0.6372 0.4935 0.4945 0.9608 0.9650 1.2928 1.3050 1.6189 1.6248 1.9956 2.0033 2.5569 2.5584 2.7672 2.7723 11.6831 11.6920 12.6867 12.6974 12.9872 13.0008 13.9062 13.9127 k =-0.1851 0.2005 0.2729 ( 2307 PWs) bands (ev): -17.9168 -17.9166 -15.5448 -15.5419 -14.9827 -14.9793 -14.8102 -14.8055 -7.1006 -7.0995 -4.2786 -4.2732 -3.9668 -3.9615 -3.0020 -2.9918 -0.6342 -0.6269 0.5470 0.5480 0.9524 0.9561 1.3220 1.3337 1.6103 1.6161 1.9753 1.9830 2.5627 2.5641 2.7748 2.7801 11.6492 11.6573 12.6184 12.6287 13.0054 13.0176 13.9034 13.9098 k =-0.1782 0.1931 0.2628 ( 2303 PWs) bands (ev): -17.9407 -17.9406 -15.5089 -15.5060 -14.9789 -14.9756 -14.8037 -14.7991 -7.1483 -7.1474 -4.2673 -4.2620 -3.9824 -3.9770 -3.0176 -3.0077 -0.6233 -0.6162 0.6016 0.6024 0.9417 0.9450 1.3518 1.3630 1.6019 1.6077 1.9555 1.9631 2.5684 2.5698 2.7813 2.7867 11.6122 11.6195 12.5459 12.5560 13.0302 13.0413 13.9007 13.9068 k =-0.1714 0.1857 0.2527 ( 2305 PWs) bands (ev): -17.9641 -17.9641 -15.4731 -15.4703 -14.9752 -14.9719 -14.7973 -14.7929 -7.1952 -7.1943 -4.2564 -4.2513 -3.9970 -3.9917 -3.0343 -3.0247 -0.6120 -0.6051 0.6568 0.6576 0.9292 0.9322 1.3818 1.3927 1.5939 1.5995 1.9363 1.9438 2.5743 2.5757 2.7864 2.7919 11.5720 11.5785 12.4722 12.4823 13.0594 13.0694 13.8978 13.9038 k =-0.1645 0.1783 0.2426 ( 2307 PWs) bands (ev): -17.9871 -17.9870 -15.4376 -15.4349 -14.9715 -14.9683 -14.7911 -14.7868 -7.2410 -7.2402 -4.2459 -4.2410 -4.0107 -4.0054 -3.0520 -3.0425 -0.6002 -0.5935 0.7125 0.7132 0.9153 0.9180 1.4118 1.4224 1.5863 1.5916 1.9177 1.9252 2.5804 2.5817 2.7902 2.7957 11.5287 11.5343 12.3991 12.4091 13.0916 13.1007 13.8949 13.9007 k =-0.1577 0.1708 0.2325 ( 2311 PWs) bands (ev): -18.0095 -18.0094 -15.4025 -15.3999 -14.9679 -14.9648 -14.7850 -14.7808 -7.2857 -7.2850 -4.2357 -4.2310 -4.0234 -4.0181 -3.0705 -3.0613 -0.5881 -0.5816 0.7682 0.7687 0.9003 0.9027 1.4417 1.4520 1.5789 1.5841 1.8998 1.9072 2.5867 2.5880 2.7927 2.7982 11.4823 11.4871 12.3276 12.3377 13.1262 13.1345 13.8919 13.8974 k =-0.1508 0.1634 0.2224 ( 2319 PWs) bands (ev): -18.0312 -18.0311 -15.3679 -15.3653 -14.9643 -14.9614 -14.7791 -14.7750 -7.3293 -7.3287 -4.2259 -4.2214 -4.0352 -4.0299 -3.0898 -3.0809 -0.5756 -0.5693 0.8234 0.8237 0.8848 0.8870 1.4711 1.4814 1.5718 1.5769 1.8826 1.8900 2.5932 2.5945 2.7939 2.7993 11.4330 11.4370 12.2585 12.2685 13.1627 13.1704 13.8887 13.8941 k =-0.1440 0.1560 0.2123 ( 2315 PWs) bands (ev): -18.0523 -18.0522 -15.3338 -15.3314 -14.9609 -14.9581 -14.7733 -14.7694 -7.3716 -7.3711 -4.2164 -4.2120 -4.0460 -4.0408 -3.1098 -3.1011 -0.5629 -0.5568 0.8645 0.8669 0.8811 0.8830 1.4999 1.5103 1.5652 1.5701 1.8662 1.8737 2.5998 2.6011 2.7938 2.7992 11.3811 11.3843 12.1923 12.2023 13.2009 13.2080 13.8853 13.8905 k =-0.1371 0.1485 0.2022 ( 2319 PWs) bands (ev): -18.0727 -18.0726 -15.3005 -15.2981 -14.9575 -14.9549 -14.7677 -14.7640 -7.4126 -7.4122 -4.2072 -4.2030 -4.0559 -4.0507 -3.1303 -3.1219 -0.5499 -0.5440 0.8505 0.8526 0.9328 0.9337 1.5275 1.5385 1.5593 1.5644 1.8508 1.8582 2.6066 2.6079 2.7925 2.7978 11.3268 11.3294 12.1293 12.1392 13.2403 13.2469 13.8818 13.8869 k =-0.1303 0.1411 0.1920 ( 2321 PWs) bands (ev): -18.0923 -18.0923 -15.2679 -15.2657 -14.9543 -14.9518 -14.7624 -14.7588 -7.4523 -7.4519 -4.1983 -4.1944 -4.0647 -4.0596 -3.1513 -3.1431 -0.5368 -0.5311 0.8340 0.8359 0.9849 0.9857 1.5482 1.5532 1.5647 1.5676 1.8362 1.8438 2.6135 2.6148 2.7902 2.7953 11.2707 11.2727 12.0698 12.0795 13.2807 13.2867 13.8782 13.8830 k =-0.1234 0.1337 0.1819 ( 2319 PWs) bands (ev): -18.1112 -18.1111 -15.2362 -15.2341 -14.9512 -14.9488 -14.7572 -14.7538 -7.4904 -7.4901 -4.1897 -4.1860 -4.0726 -4.0676 -3.1726 -3.1647 -0.5236 -0.5182 0.8175 0.8193 1.0351 1.0359 1.5474 1.5500 1.5862 1.5941 1.8227 1.8304 2.6204 2.6217 2.7868 2.7918 11.2132 11.2148 12.0137 12.0232 13.3217 13.3273 13.8744 13.8790 k =-0.1165 0.1263 0.1718 ( 2319 PWs) bands (ev): -18.1292 -18.1291 -15.2055 -15.2035 -14.9482 -14.9459 -14.7522 -14.7490 -7.5271 -7.5268 -4.1814 -4.1779 -4.0796 -4.0747 -3.1941 -3.1865 -0.5104 -0.5052 0.8013 0.8030 1.0827 1.0836 1.5440 1.5465 1.6114 1.6202 1.8102 1.8182 2.6274 2.6286 2.7825 2.7873 11.1550 11.1561 11.9612 11.9704 13.3631 13.3682 13.8704 13.8749 k =-0.1097 0.1188 0.1617 ( 2315 PWs) bands (ev): -18.1463 -18.1463 -15.1759 -15.1740 -14.9454 -14.9432 -14.7475 -14.7445 -7.5621 -7.5619 -4.1735 -4.1702 -4.0856 -4.0808 -3.2156 -3.2084 -0.4973 -0.4924 0.7855 0.7871 1.1270 1.1282 1.5420 1.5441 1.6361 1.6455 1.7987 1.8071 2.6343 2.6355 2.7775 2.7821 11.0965 11.0973 11.9122 11.9210 13.4044 13.4091 13.8664 13.8706 k =-0.1028 0.1114 0.1516 ( 2307 PWs) bands (ev): -18.1626 -18.1625 -15.1475 -15.1457 -14.9427 -14.9406 -14.7430 -14.7402 -7.5955 -7.5953 -4.1658 -4.1627 -4.0908 -4.0861 -3.2371 -3.2301 -0.4844 -0.4797 0.7703 0.7718 1.1674 1.1688 1.5420 1.5438 1.6597 1.6699 1.7882 1.7973 2.6411 2.6423 2.7719 2.7763 11.0385 11.0391 11.8665 11.8749 13.4455 13.4498 13.8623 13.8663 k =-0.0960 0.1040 0.1415 ( 2307 PWs) bands (ev): -18.1779 -18.1779 -15.1204 -15.1187 -14.9401 -14.9382 -14.7387 -14.7361 -7.6271 -7.6270 -4.1586 -4.1557 -4.0951 -4.0906 -3.2583 -3.2516 -0.4717 -0.4673 0.7557 0.7571 1.2030 1.2047 1.5448 1.5462 1.6818 1.6931 1.7788 1.7889 2.6477 2.6489 2.7658 2.7699 10.9815 10.9818 11.8241 11.8320 13.4859 13.4898 13.8581 13.8619 k =-0.0891 0.0966 0.1314 ( 2303 PWs) bands (ev): -18.1923 -18.1923 -15.0947 -15.0931 -14.9377 -14.9359 -14.7347 -14.7323 -7.6569 -7.6568 -4.1516 -4.1490 -4.0985 -4.0942 -3.2790 -3.2727 -0.4594 -0.4552 0.7419 0.7432 1.2330 1.2350 1.5510 1.5519 1.7019 1.7151 1.7703 1.7824 2.6541 2.6552 2.7593 2.7632 10.9260 10.9262 11.7849 11.7923 13.5254 13.5290 13.8540 13.8576 k =-0.0823 0.0891 0.1213 ( 2303 PWs) bands (ev): -18.2058 -18.2057 -15.0704 -15.0690 -14.9354 -14.9338 -14.7310 -14.7287 -7.6849 -7.6848 -4.1451 -4.1427 -4.1012 -4.0971 -3.2992 -3.2933 -0.4475 -0.4436 0.7289 0.7301 1.2570 1.2592 1.5608 1.5614 1.7190 1.7356 1.7630 1.7785 2.6602 2.6613 2.7526 2.7563 10.8725 10.8726 11.7488 11.7557 13.5636 13.5669 13.8499 13.8533 k =-0.0754 0.0817 0.1112 ( 2297 PWs) bands (ev): -18.2182 -18.2182 -15.0477 -15.0464 -14.9333 -14.9318 -14.7275 -14.7255 -7.7108 -7.7107 -4.1389 -4.1368 -4.1032 -4.0994 -3.3186 -3.3131 -0.4361 -0.4326 0.7168 0.7180 1.2750 1.2774 1.5743 1.5747 1.7312 1.7517 1.7596 1.7791 2.6660 2.6670 2.7458 2.7493 10.8216 10.8217 11.7158 11.7221 13.6001 13.6031 13.8460 13.8491 k =-0.0686 0.0743 0.1011 ( 2293 PWs) bands (ev): -18.2296 -18.2296 -15.0267 -15.0255 -14.9314 -14.9300 -14.7244 -14.7225 -7.7348 -7.7347 -4.1332 -4.1313 -4.1046 -4.1010 -3.3371 -3.3320 -0.4254 -0.4221 0.7057 0.7067 1.2876 1.2900 1.5907 1.5910 1.7368 1.7491 1.7745 1.7858 2.6715 2.6724 2.7392 2.7423 10.7737 10.7738 11.6857 11.6915 13.6348 13.6375 13.8423 13.8451 k =-0.0617 0.0668 0.0910 ( 2293 PWs) bands (ev): -18.2400 -18.2400 -15.0074 -15.0063 -14.9296 -14.9284 -14.7214 -14.7198 -7.7566 -7.7566 -4.1280 -4.1263 -4.1053 -4.1021 -3.3545 -3.3498 -0.4153 -0.4123 0.6955 0.6964 1.2956 1.2980 1.6090 1.6094 1.7374 1.7442 1.7909 1.7968 2.6765 2.6773 2.7327 2.7356 10.7292 10.7292 11.6586 11.6637 13.6671 13.6696 13.8388 13.8413 k =-0.0548 0.0594 0.0809 ( 2295 PWs) bands (ev): -18.2494 -18.2493 -14.9899 -14.9890 -14.9280 -14.9269 -14.7188 -14.7173 -7.7764 -7.7763 -4.1233 -4.1218 -4.1056 -4.1028 -3.3707 -3.3664 -0.4060 -0.4034 0.6863 0.6872 1.3002 1.3025 1.6282 1.6286 1.7359 1.7399 1.8059 1.8092 2.6811 2.6818 2.7266 2.7292 10.6884 10.6885 11.6343 11.6389 13.6969 13.6992 13.8356 13.8379 k =-0.0480 0.0520 0.0708 ( 2301 PWs) bands (ev): -18.2576 -18.2576 -14.9743 -14.9735 -14.9265 -14.9256 -14.7165 -14.7152 -7.7939 -7.7939 -4.1191 -4.1179 -4.1054 -4.1030 -3.3854 -3.3815 -0.3977 -0.3953 0.6782 0.6789 1.3024 1.3045 1.6470 1.6474 1.7338 1.7363 1.8193 1.8212 2.6852 2.6857 2.7210 2.7233 10.6517 10.6518 11.6130 11.6170 13.7238 13.7259 13.8328 13.8348 k =-0.0411 0.0446 0.0606 ( 2301 PWs) bands (ev): -18.2648 -18.2648 -14.9607 -14.9600 -14.9252 -14.9244 -14.7145 -14.7134 -7.8092 -7.8092 -4.1155 -4.1146 -4.1048 -4.1030 -3.3985 -3.3951 -0.3902 -0.3882 0.6711 0.6717 1.3030 1.3049 1.6646 1.6649 1.7319 1.7334 1.8312 1.8322 2.6887 2.6891 2.7159 2.7180 10.6193 10.6194 11.5946 11.5980 13.7474 13.7493 13.8306 13.8323 k =-0.0343 0.0371 0.0505 ( 2299 PWs) bands (ev): -18.2709 -18.2709 -14.9491 -14.9485 -14.9240 -14.9234 -14.7127 -14.7118 -7.8223 -7.8222 -4.1126 -4.1118 -4.1039 -4.1027 -3.4098 -3.4070 -0.3837 -0.3821 0.6651 0.6656 1.3027 1.3043 1.6800 1.6802 1.7305 1.7315 1.8413 1.8418 2.6916 2.6919 2.7117 2.7135 10.5915 10.5916 11.5790 11.5819 13.7674 13.7691 13.8291 13.8306 k =-0.0274 0.0297 0.0404 ( 2299 PWs) bands (ev): -18.2760 -18.2759 -14.9396 -14.9391 -14.9230 -14.9225 -14.7113 -14.7105 -7.8330 -7.8329 -4.1104 -4.1096 -4.1029 -4.1021 -3.4192 -3.4169 -0.3783 -0.3770 0.6602 0.6606 1.3020 1.3033 1.6926 1.6928 1.7300 1.7305 1.8496 1.8499 2.6938 2.6939 2.7084 2.7099 10.5685 10.5686 11.5663 11.5686 13.7834 13.7848 13.8286 13.8298 k =-0.0206 0.0223 0.0303 ( 2297 PWs) bands (ev): -18.2799 -18.2799 -14.9324 -14.9320 -14.9219 -14.9217 -14.7101 -14.7096 -7.8413 -7.8413 -4.1088 -4.1080 -4.1018 -4.1015 -3.4266 -3.4249 -0.3740 -0.3730 0.6564 0.6567 1.3011 1.3021 1.7017 1.7019 1.7305 1.7308 1.8561 1.8563 2.6951 2.6952 2.7061 2.7073 10.5504 10.5505 11.5565 11.5582 13.7948 13.7960 13.8294 13.8303 k =-0.0137 0.0149 0.0202 ( 2297 PWs) bands (ev): -18.2827 -18.2827 -14.9276 -14.9273 -14.9208 -14.9207 -14.7093 -14.7089 -7.8473 -7.8473 -4.1077 -4.1071 -4.1010 -4.1009 -3.4319 -3.4308 -0.3709 -0.3702 0.6537 0.6539 1.3004 1.3011 1.7072 1.7074 1.7320 1.7322 1.8608 1.8609 2.6955 2.6957 2.7050 2.7058 10.5374 10.5375 11.5495 11.5507 13.8018 13.8027 13.8314 13.8320 k =-0.0069 0.0074 0.0101 ( 2297 PWs) bands (ev): -18.2843 -18.2843 -14.9251 -14.9250 -14.9196 -14.9196 -14.7088 -14.7086 -7.8509 -7.8509 -4.1070 -4.1066 -4.1004 -4.1004 -3.4350 -3.4344 -0.3689 -0.3686 0.6521 0.6522 1.3000 1.3003 1.7099 1.7100 1.7336 1.7337 1.8637 1.8637 2.6955 2.6956 2.7047 2.7051 10.5296 10.5296 11.5455 11.5461 13.8053 13.8057 13.8336 13.8338 k = 0.0000 0.0000 0.0000 ( 2301 PWs) bands (ev): -18.2849 -18.2849 -14.9244 -14.9244 -14.9190 -14.9190 -14.7085 -14.7085 -7.8521 -7.8521 -4.1066 -4.1066 -4.1002 -4.1002 -3.4358 -3.4358 -0.3682 -0.3682 0.6516 0.6516 1.2999 1.2999 1.7107 1.7107 1.7344 1.7344 1.8646 1.8646 2.6955 2.6955 2.7048 2.7048 10.5270 10.5270 11.5443 11.5443 13.8064 13.8064 13.8345 13.8345 k = 0.0000 0.0000 0.0000 ( 2301 PWs) bands (ev): -18.2849 -18.2849 -14.9244 -14.9244 -14.9190 -14.9190 -14.7085 -14.7085 -7.8521 -7.8521 -4.1066 -4.1066 -4.1002 -4.1002 -3.4358 -3.4358 -0.3682 -0.3682 0.6516 0.6516 1.2999 1.2999 1.7107 1.7107 1.7344 1.7344 1.8646 1.8646 2.6955 2.6955 2.7048 2.7048 10.5270 10.5270 11.5443 11.5443 13.8064 13.8064 13.8345 13.8345 k = 0.0104 0.0096-0.0000 ( 2301 PWs) bands (ev): -18.2843 -18.2843 -14.9245 -14.9245 -14.9191 -14.9191 -14.7100 -14.7100 -7.8503 -7.8503 -4.1058 -4.1058 -4.0994 -4.0994 -3.4367 -3.4367 -0.3675 -0.3675 0.6507 0.6507 1.3000 1.3000 1.7099 1.7099 1.7336 1.7336 1.8629 1.8629 2.6955 2.6955 2.7048 2.7048 10.5296 10.5296 11.5461 11.5461 13.8045 13.8045 13.8326 13.8326 k = 0.0208 0.0192-0.0000 ( 2301 PWs) bands (ev): -18.2824 -18.2824 -14.9249 -14.9249 -14.9195 -14.9195 -14.7142 -14.7142 -7.8449 -7.8449 -4.1032 -4.1032 -4.0968 -4.0968 -3.4391 -3.4391 -0.3653 -0.3653 0.6482 0.6482 1.3001 1.3001 1.7074 1.7074 1.7311 1.7311 1.8576 1.8576 2.6954 2.6954 2.7049 2.7049 10.5372 10.5372 11.5515 11.5515 13.7989 13.7989 13.8269 13.8269 k = 0.0312 0.0288-0.0000 ( 2309 PWs) bands (ev): -18.2793 -18.2793 -14.9255 -14.9255 -14.9201 -14.9201 -14.7214 -14.7214 -7.8358 -7.8358 -4.0990 -4.0990 -4.0926 -4.0926 -3.4432 -3.4432 -0.3617 -0.3617 0.6441 0.6441 1.3003 1.3003 1.7033 1.7033 1.7271 1.7271 1.8489 1.8489 2.6954 2.6954 2.7049 2.7049 10.5500 10.5500 11.5603 11.5603 13.7896 13.7896 13.8175 13.8175 k = 0.0417 0.0385-0.0000 ( 2301 PWs) bands (ev): -18.2750 -18.2750 -14.9263 -14.9263 -14.9209 -14.9209 -14.7313 -14.7313 -7.8232 -7.8232 -4.0931 -4.0931 -4.0867 -4.0867 -3.4488 -3.4488 -0.3567 -0.3567 0.6384 0.6384 1.3006 1.3006 1.6976 1.6976 1.7214 1.7214 1.8369 1.8369 2.6953 2.6953 2.7051 2.7051 10.5677 10.5677 11.5727 11.5727 13.7768 13.7768 13.8045 13.8045 k = 0.0521 0.0481-0.0000 ( 2301 PWs) bands (ev): -18.2695 -18.2695 -14.9273 -14.9273 -14.9219 -14.9219 -14.7439 -14.7439 -7.8070 -7.8070 -4.0855 -4.0855 -4.0791 -4.0791 -3.4561 -3.4561 -0.3502 -0.3502 0.6310 0.6310 1.3008 1.3008 1.6902 1.6902 1.7140 1.7140 1.8217 1.8217 2.6954 2.6954 2.7053 2.7053 10.5904 10.5904 11.5886 11.5886 13.7606 13.7606 13.7880 13.7880 k = 0.0625 0.0577-0.0000 ( 2301 PWs) bands (ev): -18.2627 -18.2627 -14.9286 -14.9286 -14.9232 -14.9232 -14.7593 -14.7593 -7.7874 -7.7874 -4.0763 -4.0763 -4.0698 -4.0698 -3.4650 -3.4650 -0.3423 -0.3423 0.6221 0.6221 1.3009 1.3009 1.6810 1.6810 1.7049 1.7049 1.8033 1.8033 2.6955 2.6955 2.7057 2.7057 10.6180 10.6180 11.6078 11.6078 13.7412 13.7412 13.7684 13.7684 k = 0.0729 0.0673-0.0000 ( 2301 PWs) bands (ev): -18.2547 -18.2547 -14.9300 -14.9300 -14.9246 -14.9246 -14.7774 -14.7774 -7.7643 -7.7643 -4.0655 -4.0655 -4.0590 -4.0590 -3.4755 -3.4755 -0.3331 -0.3331 0.6116 0.6116 1.3009 1.3009 1.6701 1.6701 1.6941 1.6941 1.7821 1.7821 2.6958 2.6958 2.7063 2.7063 10.6502 10.6502 11.6303 11.6303 13.7189 13.7189 13.7457 13.7457 k = 0.0833 0.0769-0.0000 ( 2297 PWs) bands (ev): -18.2455 -18.2455 -14.9317 -14.9317 -14.9263 -14.9263 -14.7980 -14.7980 -7.7379 -7.7379 -4.0530 -4.0530 -4.0465 -4.0465 -3.4876 -3.4876 -0.3224 -0.3224 0.5997 0.5997 1.3006 1.3006 1.6574 1.6574 1.6816 1.6816 1.7581 1.7581 2.6963 2.6963 2.7071 2.7071 10.6871 10.6871 11.6559 11.6559 13.6938 13.6938 13.7202 13.7202 k = 0.0938 0.0865-0.0000 ( 2293 PWs) bands (ev): -18.2350 -18.2350 -14.9336 -14.9336 -14.9281 -14.9281 -14.8210 -14.8210 -7.7083 -7.7083 -4.0390 -4.0390 -4.0324 -4.0324 -3.5012 -3.5012 -0.3104 -0.3104 0.5864 0.5864 1.2999 1.2999 1.6429 1.6429 1.6673 1.6673 1.7318 1.7318 2.6972 2.6972 2.7081 2.7081 10.7283 10.7283 11.6847 11.6847 13.6663 13.6663 13.6923 13.6923 k = 0.1042 0.0961 0.0000 ( 2293 PWs) bands (ev): -18.2234 -18.2234 -14.9357 -14.9357 -14.9302 -14.9302 -14.8465 -14.8465 -7.6754 -7.6754 -4.0235 -4.0235 -4.0168 -4.0168 -3.5164 -3.5164 -0.2971 -0.2971 0.5718 0.5718 1.2985 1.2985 1.6266 1.6266 1.6511 1.6511 1.7033 1.7033 2.6983 2.6983 2.7095 2.7095 10.7738 10.7738 11.7164 11.7164 13.6366 13.6366 13.6621 13.6621 k = 0.1146 0.1058-0.0000 ( 2301 PWs) bands (ev): -18.2106 -18.2106 -14.9380 -14.9380 -14.9324 -14.9324 -14.8743 -14.8743 -7.6395 -7.6395 -4.0065 -4.0065 -3.9998 -3.9998 -3.5331 -3.5331 -0.2824 -0.2824 0.5559 0.5559 1.2963 1.2963 1.6083 1.6083 1.6332 1.6332 1.6733 1.6733 2.6999 2.6999 2.7113 2.7113 10.8234 10.8234 11.7508 11.7508 13.6049 13.6049 13.6300 13.6300 k = 0.1250 0.1154-0.0000 ( 2301 PWs) bands (ev): -18.1966 -18.1966 -14.9405 -14.9405 -14.9349 -14.9349 -14.9041 -14.9041 -7.6007 -7.6007 -3.9880 -3.9880 -3.9812 -3.9812 -3.5514 -3.5514 -0.2665 -0.2665 0.5388 0.5388 1.2928 1.2928 1.5881 1.5881 1.6135 1.6135 1.6421 1.6421 2.7019 2.7019 2.7135 2.7135 10.8769 10.8769 11.7880 11.7880 13.5715 13.5715 13.5961 13.5961 k = 0.1354 0.1250-0.0000 ( 2297 PWs) bands (ev): -18.1815 -18.1815 -14.9444 -14.9444 -14.9374 -14.9374 -14.9350 -14.9350 -7.5590 -7.5590 -3.9682 -3.9682 -3.9613 -3.9613 -3.5712 -3.5712 -0.2493 -0.2493 0.5206 0.5206 1.2877 1.2877 1.5659 1.5659 1.5920 1.5920 1.6104 1.6104 2.7044 2.7044 2.7161 2.7161 10.9340 10.9340 11.8276 11.8276 13.5367 13.5367 13.5609 13.5609 k = 0.1458 0.1346-0.0000 ( 2290 PWs) bands (ev): -18.1652 -18.1652 -14.9712 -14.9712 -14.9450 -14.9450 -14.9401 -14.9401 -7.5146 -7.5146 -3.9470 -3.9470 -3.9400 -3.9400 -3.5925 -3.5925 -0.2309 -0.2309 0.5015 0.5015 1.2803 1.2803 1.5419 1.5419 1.5687 1.5687 1.5789 1.5789 2.7075 2.7075 2.7193 2.7193 10.9946 10.9946 11.8695 11.8695 13.5007 13.5007 13.5244 13.5244 k = 0.1562 0.1442-0.0000 ( 2306 PWs) bands (ev): -18.1477 -18.1477 -15.0069 -15.0069 -14.9481 -14.9481 -14.9430 -14.9430 -7.4675 -7.4675 -3.9245 -3.9245 -3.9174 -3.9174 -3.6153 -3.6153 -0.2113 -0.2113 0.4815 0.4815 1.2698 1.2698 1.5162 1.5162 1.5436 1.5436 1.5482 1.5482 2.7111 2.7111 2.7229 2.7229 11.0585 11.0585 11.9135 11.9135 13.4637 13.4637 13.4870 13.4870 k = 0.1667 0.1538-0.0000 ( 2306 PWs) bands (ev): -18.1292 -18.1292 -15.0445 -15.0445 -14.9512 -14.9512 -14.9460 -14.9460 -7.4180 -7.4180 -3.9007 -3.9007 -3.8936 -3.8936 -3.6396 -3.6396 -0.1906 -0.1906 0.4608 0.4608 1.2555 1.2555 1.4897 1.4897 1.5168 1.5168 1.5188 1.5188 2.7152 2.7153 2.7271 2.7271 11.1253 11.1253 11.9594 11.9594 13.4260 13.4260 13.4488 13.4488 k = 0.1771 0.1635-0.0000 ( 2306 PWs) bands (ev): -18.1095 -18.1095 -15.0838 -15.0838 -14.9543 -14.9543 -14.9491 -14.9491 -7.3661 -7.3661 -3.8759 -3.8759 -3.8686 -3.8686 -3.6654 -3.6654 -0.1689 -0.1689 0.4394 0.4394 1.2363 1.2363 1.4629 1.4629 1.4884 1.4884 1.4910 1.4910 2.7200 2.7200 2.7318 2.7318 11.1949 11.1949 12.0070 12.0070 13.3877 13.3877 13.4101 13.4101 k = 0.1875 0.1731-0.0000 ( 2290 PWs) bands (ev): -18.0888 -18.0888 -15.1247 -15.1247 -14.9575 -14.9575 -14.9522 -14.9522 -7.3119 -7.3119 -3.8499 -3.8499 -3.8424 -3.8424 -3.6926 -3.6926 -0.1461 -0.1461 0.4176 0.4176 1.2119 1.2119 1.4355 1.4355 1.4586 1.4586 1.4658 1.4658 2.7253 2.7253 2.7371 2.7371 11.2670 11.2670 12.0561 12.0561 13.3492 13.3492 13.3711 13.3711 k = 0.1979 0.1827-0.0000 ( 2290 PWs) bands (ev): -18.0670 -18.0670 -15.1670 -15.1670 -14.9608 -14.9608 -14.9555 -14.9555 -7.2557 -7.2557 -3.8230 -3.8230 -3.8153 -3.8153 -3.7212 -3.7212 -0.1225 -0.1225 0.3954 0.3954 1.1821 1.1821 1.4066 1.4066 1.4273 1.4273 1.4446 1.4446 2.7312 2.7312 2.7429 2.7429 11.3413 11.3413 12.1064 12.1064 13.3104 13.3104 13.3319 13.3319 k = 0.2083 0.1923-0.0000 ( 2270 PWs) bands (ev): -18.0441 -18.0441 -15.2105 -15.2105 -14.9641 -14.9641 -14.9588 -14.9588 -7.1974 -7.1974 -3.7953 -3.7953 -3.7873 -3.7873 -3.7511 -3.7511 -0.0981 -0.0981 0.3731 0.3731 1.1477 1.1477 1.3757 1.3757 1.3946 1.3946 1.4274 1.4274 2.7377 2.7377 2.7492 2.7492 11.4177 11.4177 12.1578 12.1578 13.2717 13.2717 13.2927 13.2927 k = 0.2188 0.2019-0.0000 ( 2270 PWs) bands (ev): -18.0202 -18.0202 -15.2552 -15.2552 -14.9675 -14.9675 -14.9622 -14.9622 -7.1373 -7.1373 -3.7845 -3.7845 -3.7648 -3.7648 -3.7583 -3.7583 -0.0730 -0.0730 0.3509 0.3509 1.1093 1.1093 1.3429 1.3429 1.3607 1.3607 1.4135 1.4135 2.7446 2.7446 2.7560 2.7560 11.4957 11.4957 12.2099 12.2099 13.2331 13.2331 13.2537 13.2537 k = 0.2292 0.2115-0.0000 ( 2282 PWs) bands (ev): -17.9954 -17.9954 -15.3009 -15.3009 -14.9709 -14.9709 -14.9657 -14.9657 -7.0754 -7.0754 -3.8166 -3.8166 -3.7362 -3.7362 -3.7286 -3.7286 -0.0475 -0.0475 0.3289 0.3289 1.0680 1.0680 1.3087 1.3087 1.3256 1.3256 1.4017 1.4017 2.7520 2.7520 2.7631 2.7631 11.5752 11.5752 12.2625 12.2625 13.1948 13.1948 13.2150 13.2150 k = 0.2396 0.2211-0.0000 ( 2278 PWs) bands (ev): -17.9696 -17.9696 -15.3475 -15.3475 -14.9744 -14.9744 -14.9691 -14.9691 -7.0119 -7.0119 -3.8510 -3.8510 -3.7062 -3.7062 -3.6983 -3.6983 -0.0219 -0.0219 0.3077 0.3077 1.0247 1.0247 1.2734 1.2734 1.2896 1.2896 1.3912 1.3912 2.7598 2.7598 2.7707 2.7707 11.6559 11.6559 12.3155 12.3155 13.1570 13.1570 13.1767 13.1767 k = 0.2500 0.2308-0.0000 ( 2278 PWs) bands (ev): -17.9430 -17.9430 -15.3948 -15.3948 -14.9779 -14.9779 -14.9726 -14.9726 -6.9469 -6.9469 -3.8870 -3.8870 -3.6755 -3.6755 -3.6674 -3.6674 0.0034 0.0034 0.2877 0.2877 0.9800 0.9800 1.2372 1.2372 1.2528 1.2528 1.3814 1.3814 2.7680 2.7680 2.7786 2.7786 11.7375 11.7375 12.3684 12.3684 13.1197 13.1197 13.1391 13.1391 k = 0.2604 0.2404-0.0000 ( 2278 PWs) bands (ev): -17.9154 -17.9154 -15.4429 -15.4429 -14.9813 -14.9813 -14.9760 -14.9760 -6.8805 -6.8805 -3.9244 -3.9244 -3.6443 -3.6443 -3.6361 -3.6361 0.0276 0.0276 0.2697 0.2697 0.9346 0.9346 1.2003 1.2003 1.2152 1.2152 1.3717 1.3717 2.7765 2.7765 2.7869 2.7869 11.8196 11.8196 12.4211 12.4211 13.0831 13.0831 13.1021 13.1021 k = 0.2708 0.2500-0.0000 ( 2278 PWs) bands (ev): -17.8870 -17.8870 -15.4914 -15.4914 -14.9848 -14.9848 -14.9795 -14.9795 -6.8129 -6.8129 -3.9633 -3.9633 -3.6129 -3.6129 -3.6044 -3.6044 0.0494 0.0494 0.2551 0.2551 0.8889 0.8889 1.1628 1.1628 1.1772 1.1772 1.3619 1.3619 2.7852 2.7852 2.7953 2.7953 11.9021 11.9021 12.4734 12.4734 13.0473 13.0473 13.0659 13.0659 k = 0.2812 0.2596-0.0000 ( 2278 PWs) bands (ev): -17.8579 -17.8579 -15.5404 -15.5404 -14.9882 -14.9882 -14.9829 -14.9829 -6.7441 -6.7441 -4.0036 -4.0036 -3.5812 -3.5812 -3.5726 -3.5726 0.0669 0.0669 0.2458 0.2458 0.8433 0.8433 1.1250 1.1250 1.1388 1.1388 1.3517 1.3517 2.7942 2.7942 2.8040 2.8040 11.9845 11.9845 12.5249 12.5249 13.0125 13.0125 13.0306 13.0306 k = 0.2917 0.2692-0.0000 ( 2270 PWs) bands (ev): -17.8280 -17.8280 -15.5896 -15.5896 -14.9915 -14.9915 -14.9862 -14.9862 -6.6743 -6.6743 -4.0453 -4.0453 -3.5494 -3.5494 -3.5406 -3.5406 0.0773 0.0773 0.2446 0.2446 0.7982 0.7982 1.0871 1.0871 1.1003 1.1003 1.3409 1.3409 2.8033 2.8033 2.8127 2.8127 12.0665 12.0665 12.5755 12.5755 12.9786 12.9786 12.9964 12.9964 k = 0.3021 0.2788-0.0000 ( 2270 PWs) bands (ev): -17.7975 -17.7975 -15.6389 -15.6389 -14.9948 -14.9948 -14.9895 -14.9895 -6.6036 -6.6036 -4.0886 -4.0886 -3.5178 -3.5178 -3.5088 -3.5088 0.0793 0.0793 0.2529 0.2529 0.7539 0.7539 1.0491 1.0491 1.0618 1.0618 1.3293 1.3293 2.8124 2.8124 2.8216 2.8216 12.1479 12.1479 12.6249 12.6249 12.9459 12.9459 12.9632 12.9632 k = 0.3125 0.2884-0.0000 ( 2270 PWs) bands (ev): -17.7665 -17.7665 -15.6883 -15.6883 -14.9980 -14.9980 -14.9927 -14.9927 -6.5321 -6.5321 -4.1332 -4.1332 -3.4863 -3.4863 -3.4771 -3.4771 0.0736 0.0736 0.2699 0.2699 0.7107 0.7107 1.0114 1.0114 1.0235 1.0235 1.3168 1.3168 2.8216 2.8216 2.8304 2.8304 12.2282 12.2282 12.6729 12.6729 12.9144 12.9144 12.9312 12.9312 k = 0.3229 0.2981-0.0000 ( 2266 PWs) bands (ev): -17.7349 -17.7349 -15.7374 -15.7374 -15.0011 -15.0011 -14.9958 -14.9958 -6.4600 -6.4600 -4.1793 -4.1793 -3.4552 -3.4552 -3.4458 -3.4458 0.0628 0.0628 0.2930 0.2930 0.6688 0.6688 0.9741 0.9741 0.9857 0.9857 1.3034 1.3034 2.8307 2.8307 2.8392 2.8392 12.3070 12.3070 12.7191 12.7191 12.8842 12.8842 12.9005 12.9005 k = 0.3333 0.3077-0.0000 ( 2266 PWs) bands (ev): -17.7030 -17.7030 -15.7863 -15.7863 -15.0042 -15.0042 -14.9989 -14.9989 -6.3873 -6.3873 -4.2268 -4.2268 -3.4246 -3.4246 -3.4150 -3.4150 0.0491 0.0491 0.3198 0.3198 0.6286 0.6286 0.9374 0.9374 0.9484 0.9484 1.2889 1.2889 2.8397 2.8397 2.8478 2.8478 12.3841 12.3841 12.7632 12.7632 12.8558 12.8558 12.8711 12.8711 k = 0.3438 0.3173 0.0000 ( 2274 PWs) bands (ev): -17.6707 -17.6707 -15.8346 -15.8346 -15.0071 -15.0071 -15.0018 -15.0018 -6.3143 -6.3143 -4.2757 -4.2757 -3.3947 -3.3947 -3.3849 -3.3849 0.0341 0.0341 0.3486 0.3486 0.5905 0.5905 0.9015 0.9015 0.9120 0.9120 1.2734 1.2734 2.8485 2.8485 2.8563 2.8563 12.4591 12.4591 12.8016 12.8016 12.8324 12.8324 12.8432 12.8432 k = 0.3542 0.3269-0.0000 ( 2274 PWs) bands (ev): -17.6384 -17.6384 -15.8823 -15.8823 -15.0099 -15.0099 -15.0046 -15.0046 -6.2409 -6.2409 -4.3260 -4.3260 -3.3656 -3.3656 -3.3556 -3.3556 0.0187 0.0187 0.3778 0.3778 0.5554 0.5554 0.8666 0.8666 0.8766 0.8766 1.2569 1.2569 2.8571 2.8571 2.8645 2.8645 12.5315 12.5315 12.7974 12.7974 12.8165 12.8165 12.8513 12.8513 k = 0.3646 0.3365 0.0000 ( 2274 PWs) bands (ev): -17.6061 -17.6061 -15.9291 -15.9291 -15.0125 -15.0125 -15.0072 -15.0072 -6.1673 -6.1673 -4.3776 -4.3776 -3.3375 -3.3375 -3.3273 -3.3273 0.0034 0.0034 0.4051 0.4051 0.5252 0.5252 0.8329 0.8329 0.8425 0.8425 1.2393 1.2393 2.8654 2.8654 2.8724 2.8724 12.6009 12.6009 12.7743 12.7743 12.7916 12.7916 12.8881 12.8881 k = 0.3750 0.3461-0.0000 ( 2282 PWs) bands (ev): -17.5739 -17.5739 -15.9748 -15.9748 -15.0150 -15.0150 -15.0097 -15.0097 -6.0937 -6.0937 -4.4305 -4.4305 -3.3106 -3.3106 -3.3002 -3.3002 -0.0115 -0.0115 0.4237 0.4237 0.5063 0.5063 0.8007 0.8007 0.8098 0.8098 1.2205 1.2205 2.8733 2.8733 2.8800 2.8800 12.6669 12.6669 12.7518 12.7518 12.7682 12.7682 12.9237 12.9237 k = 0.3854 0.3557-0.0000 ( 2282 PWs) bands (ev): -17.5422 -17.5422 -16.0192 -16.0192 -15.0173 -15.0173 -15.0120 -15.0120 -6.0202 -6.0202 -4.4847 -4.4847 -3.2850 -3.2850 -3.2745 -3.2745 -0.0257 -0.0257 0.4209 0.4209 0.5115 0.5115 0.7701 0.7701 0.7788 0.7788 1.2008 1.2008 2.8809 2.8809 2.8872 2.8872 12.7244 12.7244 12.7352 12.7352 12.7468 12.7468 12.9571 12.9571 k = 0.3958 0.3654 0.0000 ( 2282 PWs) bands (ev): -17.5111 -17.5111 -16.0619 -16.0619 -15.0195 -15.0195 -15.0142 -15.0142 -5.9469 -5.9469 -4.5400 -4.5400 -3.2609 -3.2609 -3.2502 -3.2502 -0.0390 -0.0390 0.4020 0.4020 0.5352 0.5352 0.7413 0.7413 0.7496 0.7496 1.1801 1.1801 2.8879 2.8879 2.8939 2.8939 12.7101 12.7101 12.7264 12.7264 12.7887 12.7887 12.9880 12.9880 k = 0.4062 0.3750-0.0000 ( 2290 PWs) bands (ev): -17.4810 -17.4810 -16.1026 -16.1026 -15.0214 -15.0214 -15.0162 -15.0162 -5.8741 -5.8741 -4.5964 -4.5964 -3.2386 -3.2386 -3.2277 -3.2277 -0.0513 -0.0513 0.3793 0.3793 0.5650 0.5650 0.7146 0.7146 0.7225 0.7225 1.1584 1.1584 2.8945 2.8945 2.9001 2.9001 12.6923 12.6923 12.7082 12.7082 12.8425 12.8425 13.0163 13.0163 k = 0.4167 0.3846-0.0000 ( 2290 PWs) bands (ev): -17.4522 -17.4522 -16.1411 -16.1411 -15.0232 -15.0232 -15.0179 -15.0179 -5.8019 -5.8019 -4.6537 -4.6537 -3.2180 -3.2180 -3.2070 -3.2070 -0.0625 -0.0625 0.3572 0.3572 0.5967 0.5967 0.6901 0.6901 0.6977 0.6977 1.1359 1.1359 2.9005 2.9005 2.9058 2.9058 12.6762 12.6762 12.6917 12.6917 12.8917 12.8917 13.0420 13.0420 k = 0.4271 0.3942-0.0000 ( 2290 PWs) bands (ev): -17.4250 -17.4250 -16.1768 -16.1768 -15.0248 -15.0248 -15.0195 -15.0195 -5.7306 -5.7306 -4.7117 -4.7117 -3.1995 -3.1995 -3.1883 -3.1883 -0.0725 -0.0725 0.3367 0.3367 0.6286 0.6286 0.6681 0.6681 0.6753 0.6753 1.1128 1.1128 2.9059 2.9059 2.9109 2.9109 12.6618 12.6618 12.6771 12.6771 12.9357 12.9357 13.0649 13.0649 k = 0.4375 0.4038-0.0000 ( 2290 PWs) bands (ev): -17.3999 -17.3999 -16.2093 -16.2093 -15.0262 -15.0262 -15.0209 -15.0209 -5.6607 -5.6607 -4.7700 -4.7700 -3.1831 -3.1831 -3.1718 -3.1718 -0.0813 -0.0813 0.3185 0.3185 0.6479 0.6479 0.6549 0.6549 0.6615 0.6615 1.0892 1.0892 2.9106 2.9106 2.9154 2.9154 12.6492 12.6492 12.6644 12.6644 12.9743 12.9743 13.0851 13.0851 k = 0.4479 0.4134-0.0000 ( 2290 PWs) bands (ev): -17.3774 -17.3774 -16.2381 -16.2381 -15.0274 -15.0274 -15.0221 -15.0221 -5.5926 -5.5926 -4.8282 -4.8282 -3.1689 -3.1689 -3.1575 -3.1575 -0.0888 -0.0888 0.3029 0.3029 0.6315 0.6315 0.6383 0.6383 0.6914 0.6914 1.0656 1.0656 2.9147 2.9147 2.9192 2.9192 12.6385 12.6385 12.6535 12.6535 13.0072 13.0072 13.1024 13.1024 k = 0.4583 0.4230-0.0000 ( 2290 PWs) bands (ev): -17.3580 -17.3580 -16.2627 -16.2627 -15.0284 -15.0284 -15.0231 -15.0231 -5.5273 -5.5273 -4.8853 -4.8853 -3.1572 -3.1572 -3.1457 -3.1457 -0.0949 -0.0949 0.2899 0.2899 0.6176 0.6176 0.6242 0.6242 0.7204 0.7204 1.0425 1.0425 2.9181 2.9181 2.9224 2.9224 12.6297 12.6297 12.6446 12.6446 13.0343 13.0343 13.1169 13.1169 k = 0.4688 0.4327-0.0000 ( 2298 PWs) bands (ev): -17.3423 -17.3423 -16.2826 -16.2826 -15.0292 -15.0292 -15.0239 -15.0239 -5.4666 -5.4666 -4.9397 -4.9397 -3.1480 -3.1480 -3.1364 -3.1364 -0.0998 -0.0998 0.2797 0.2797 0.6066 0.6066 0.6131 0.6131 0.7468 0.7468 1.0208 1.0208 2.9208 2.9208 2.9249 2.9249 12.6229 12.6229 12.6377 12.6377 13.0552 13.0552 13.1284 13.1284 k = 0.4792 0.4423-0.0000 ( 2290 PWs) bands (ev): -17.3306 -17.3306 -16.2972 -16.2972 -15.0297 -15.0297 -15.0244 -15.0244 -5.4136 -5.4136 -4.9881 -4.9881 -3.1413 -3.1413 -3.1297 -3.1297 -0.1033 -0.1033 0.2724 0.2724 0.5988 0.5988 0.6051 0.6051 0.7688 0.7688 1.0021 1.0021 2.9227 2.9227 2.9266 2.9266 12.6180 12.6180 12.6327 12.6327 13.0702 13.0702 13.1368 13.1368 k = 0.4896 0.4519-0.0000 ( 2282 PWs) bands (ev): -17.3234 -17.3234 -16.3061 -16.3061 -15.0301 -15.0301 -15.0248 -15.0248 -5.3748 -5.3748 -5.0241 -5.0241 -3.1373 -3.1373 -3.1256 -3.1256 -0.1053 -0.1053 0.2680 0.2680 0.5940 0.5940 0.6003 0.6003 0.7841 0.7841 0.9889 0.9889 2.9239 2.9239 2.9277 2.9277 12.6151 12.6151 12.6298 12.6298 13.0791 13.0791 13.1420 13.1420 k = 0.5000 0.4615-0.0000 ( 2286 PWs) bands (ev): -17.3210 -17.3210 -16.3091 -16.3091 -15.0302 -15.0302 -15.0249 -15.0249 -5.3600 -5.3600 -5.0380 -5.0380 -3.1360 -3.1360 -3.1243 -3.1243 -0.1060 -0.1060 0.2666 0.2666 0.5924 0.5924 0.5987 0.5987 0.7896 0.7896 0.9840 0.9840 2.9242 2.9242 2.9281 2.9281 12.6141 12.6141 12.6288 12.6288 13.0820 13.0820 13.1437 13.1437 k = 0.5000 0.4615-0.0000 ( 2286 PWs) bands (ev): -17.3210 -17.3210 -16.3091 -16.3091 -15.0302 -15.0302 -15.0249 -15.0249 -5.3600 -5.3600 -5.0380 -5.0380 -3.1360 -3.1360 -3.1243 -3.1243 -0.1060 -0.1060 0.2666 0.2666 0.5924 0.5924 0.5987 0.5987 0.7896 0.7896 0.9840 0.9840 2.9242 2.9242 2.9281 2.9281 12.6141 12.6141 12.6288 12.6288 13.0820 13.0820 13.1437 13.1437 k = 0.4932 0.4689 0.0101 ( 2290 PWs) bands (ev): -17.3209 -17.3209 -16.3092 -16.3090 -15.0303 -15.0300 -15.0249 -15.0249 -5.3602 -5.3601 -5.0386 -5.0380 -3.1363 -3.1359 -3.1246 -3.1241 -0.1089 -0.1072 0.2601 0.2630 0.5879 0.5896 0.6039 0.6061 0.7927 0.7941 0.9867 0.9871 2.9236 2.9240 2.9275 2.9279 12.6122 12.6138 12.6276 12.6279 13.0830 13.0846 13.1449 13.1451 k = 0.4863 0.4763 0.0202 ( 2294 PWs) bands (ev): -17.3208 -17.3208 -16.3094 -16.3089 -15.0305 -15.0298 -15.0248 -15.0247 -5.3610 -5.3607 -5.0396 -5.0384 -3.1371 -3.1365 -3.1246 -3.1235 -0.1158 -0.1125 0.2458 0.2512 0.5712 0.5734 0.6276 0.6305 0.8018 0.8042 0.9951 0.9960 2.9221 2.9230 2.9261 2.9268 12.6081 12.6112 12.6245 12.6251 13.0876 13.0906 13.1487 13.1491 k = 0.4795 0.4837 0.0302 ( 2298 PWs) bands (ev): -17.3207 -17.3207 -16.3095 -16.3088 -15.0307 -15.0298 -15.0246 -15.0244 -5.3625 -5.3621 -5.0409 -5.0392 -3.1393 -3.1386 -3.1237 -3.1217 -0.1272 -0.1224 0.2279 0.2353 0.5469 0.5494 0.6635 0.6668 0.8138 0.8169 1.0093 1.0105 2.9197 2.9210 2.9239 2.9250 12.6015 12.6058 12.6201 12.6213 13.0953 13.0995 13.1554 13.1559 k = 0.4727 0.4911 0.0403 ( 2299 PWs) bands (ev): -17.3206 -17.3205 -16.3096 -16.3087 -15.0312 -15.0299 -15.0242 -15.0238 -5.3649 -5.3644 -5.0421 -5.0398 -3.1433 -3.1426 -3.1213 -3.1183 -0.1431 -0.1371 0.2106 0.2192 0.5180 0.5208 0.7076 0.7112 0.8261 0.8297 1.0289 1.0304 2.9164 2.9182 2.9211 2.9224 12.5921 12.5972 12.6149 12.6171 13.1057 13.1107 13.1653 13.1658 k = 0.4658 0.4985 0.0504 ( 2299 PWs) bands (ev): -17.3204 -17.3204 -16.3096 -16.3085 -15.0319 -15.0303 -15.0234 -15.0228 -5.3688 -5.3682 -5.0427 -5.0399 -3.1491 -3.1483 -3.1174 -3.1136 -0.1639 -0.1569 0.1964 0.2058 0.4866 0.4895 0.7570 0.7605 0.8379 0.8416 1.0532 1.0549 2.9121 2.9144 2.9175 2.9190 12.5798 12.5855 12.6095 12.6129 13.1180 13.1233 13.1785 13.1794 k = 0.4590 0.5059 0.0605 ( 2299 PWs) bands (ev): -17.3203 -17.3203 -16.3096 -16.3082 -15.0328 -15.0310 -15.0223 -15.0214 -5.3747 -5.3739 -5.0423 -5.0390 -3.1565 -3.1556 -3.1124 -3.1078 -0.1890 -0.1815 0.1867 0.1965 0.4538 0.4567 0.8083 0.8119 0.8504 0.8537 1.0813 1.0831 2.9067 2.9096 2.9134 2.9150 12.5649 12.5710 12.6041 12.6085 13.1315 13.1367 13.1952 13.1970 k = 0.4522 0.5133 0.0705 ( 2291 PWs) bands (ev): -17.3204 -17.3203 -16.3093 -16.3078 -15.0339 -15.0320 -15.0208 -15.0196 -5.3830 -5.3820 -5.0403 -5.0366 -3.1653 -3.1643 -3.1063 -3.1010 -0.2179 -0.2102 0.1819 0.1916 0.4202 0.4232 0.8457 0.8511 0.8771 0.8809 1.1122 1.1140 2.9003 2.9037 2.9087 2.9103 12.5477 12.5541 12.5989 12.6042 13.1459 13.1506 13.2155 13.2185 k = 0.4453 0.5207 0.0806 ( 2291 PWs) bands (ev): -17.3206 -17.3205 -16.3088 -16.3071 -15.0352 -15.0330 -15.0190 -15.0176 -5.3942 -5.3931 -5.0362 -5.0321 -3.1755 -3.1743 -3.0994 -3.0934 -0.2497 -0.2420 0.1816 0.1911 0.3866 0.3895 0.8585 0.8640 0.9306 0.9344 1.1450 1.1469 2.8928 2.8966 2.9034 2.9050 12.5284 12.5351 12.5940 12.6001 13.1609 13.1651 13.2391 13.2432 k = 0.4385 0.5281 0.0907 ( 2291 PWs) bands (ev): -17.3211 -17.3210 -16.3081 -16.3061 -15.0366 -15.0343 -15.0168 -15.0152 -5.4087 -5.4073 -5.0296 -5.0252 -3.1870 -3.1857 -3.0917 -3.0850 -0.2835 -0.2759 0.1855 0.1944 0.3532 0.3561 0.8669 0.8725 0.9894 0.9930 1.1790 1.1810 2.8842 2.8885 2.8975 2.8991 12.5072 12.5142 12.5897 12.5963 13.1767 13.1803 13.2656 13.2708 k = 0.4317 0.5355 0.1008 ( 2299 PWs) bands (ev): -17.3219 -17.3218 -16.3069 -16.3048 -15.0380 -15.0355 -15.0144 -15.0126 -5.4267 -5.4251 -5.0204 -5.0158 -3.1998 -3.1982 -3.0833 -3.0761 -0.3183 -0.3109 0.1926 0.2008 0.3206 0.3234 0.8744 0.8802 1.0497 1.0531 1.2138 1.2159 2.8745 2.8791 2.8910 2.8926 12.4844 12.4917 12.5859 12.5930 13.1933 13.1964 13.2944 13.3006 k = 0.4248 0.5429 0.1108 ( 2301 PWs) bands (ev): -17.3231 -17.3231 -16.3053 -16.3030 -15.0395 -15.0368 -15.0118 -15.0097 -5.4481 -5.4463 -5.0086 -5.0037 -3.2137 -3.2120 -3.0744 -3.0666 -0.3535 -0.3463 0.2024 0.2094 0.2891 0.2920 0.8817 0.8876 1.1108 1.1138 1.2489 1.2513 2.8636 2.8686 2.8840 2.8856 12.4603 12.4677 12.5828 12.5903 13.2108 13.2134 13.3253 13.3323 k = 0.4180 0.5504 0.1209 ( 2297 PWs) bands (ev): -17.3249 -17.3248 -16.3031 -16.3006 -15.0410 -15.0382 -15.0088 -15.0066 -5.4729 -5.4708 -4.9941 -4.9890 -3.2287 -3.2269 -3.0649 -3.0566 -0.3885 -0.3815 0.2132 0.2172 0.2603 0.2646 0.8889 0.8951 1.1721 1.1747 1.2843 1.2870 2.8515 2.8570 2.8764 2.8781 12.4350 12.4426 12.5805 12.5883 13.2292 13.2315 13.3577 13.3655 k = 0.4112 0.5578 0.1310 ( 2297 PWs) bands (ev): -17.3272 -17.3272 -16.3002 -16.2976 -15.0424 -15.0394 -15.0056 -15.0032 -5.5009 -5.4986 -4.9772 -4.9720 -3.2449 -3.2429 -3.0551 -3.0464 -0.4227 -0.4159 0.2116 0.2144 0.2443 0.2539 0.8963 0.9027 1.2330 1.2349 1.3197 1.3231 2.8381 2.8440 2.8684 2.8700 12.4087 12.4166 12.5791 12.5871 13.2485 13.2505 13.3914 13.3998 k = 0.4043 0.5652 0.1411 ( 2297 PWs) bands (ev): -17.3303 -17.3302 -16.2966 -16.2938 -15.0438 -15.0407 -15.0022 -14.9995 -5.5318 -5.5294 -4.9582 -4.9528 -3.2620 -3.2599 -3.0451 -3.0359 -0.4559 -0.4492 0.1886 0.1921 0.2546 0.2642 0.9039 0.9105 1.2926 1.2936 1.3558 1.3606 2.8236 2.8299 2.8599 2.8616 12.3817 12.3898 12.5786 12.5867 13.2686 13.2703 13.4260 13.4349 k = 0.3975 0.5726 0.1511 ( 2293 PWs) bands (ev): -17.3342 -17.3341 -16.2920 -16.2891 -15.0450 -15.0418 -14.9985 -14.9956 -5.5655 -5.5629 -4.9372 -4.9317 -3.2802 -3.2779 -3.0348 -3.0252 -0.4876 -0.4811 0.1622 0.1654 0.2723 0.2811 0.9118 0.9186 1.3470 1.3494 1.3944 1.4015 2.8078 2.8144 2.8510 2.8527 12.3542 12.3625 12.5789 12.5872 13.2894 13.2910 13.4612 13.4706 k = 0.3907 0.5800 0.1612 ( 2293 PWs) bands (ev): -17.3389 -17.3389 -16.2865 -16.2835 -15.0462 -15.0427 -14.9946 -14.9915 -5.6016 -5.5989 -4.9146 -4.9090 -3.2992 -3.2968 -3.0244 -3.0145 -0.5178 -0.5113 0.1361 0.1390 0.2926 0.3008 0.9200 0.9270 1.3929 1.3971 1.4403 1.4492 2.7908 2.7978 2.8418 2.8435 12.3264 12.3348 12.5802 12.5885 13.3107 13.3124 13.4967 13.5066 k = 0.3838 0.5874 0.1713 ( 2285 PWs) bands (ev): -17.3447 -17.3446 -16.2799 -16.2767 -15.0471 -15.0436 -14.9904 -14.9872 -5.6400 -5.6371 -4.8907 -4.8850 -3.3191 -3.3165 -3.0140 -3.0038 -0.5461 -0.5397 0.1112 0.1139 0.3146 0.3224 0.9284 0.9357 1.4308 1.4349 1.4945 1.5033 2.7725 2.7798 2.8322 2.8339 12.2984 12.3071 12.5824 12.5907 13.3324 13.3342 13.5325 13.5427 k = 0.3770 0.5948 0.1814 ( 2289 PWs) bands (ev): -17.3515 -17.3514 -16.2721 -16.2689 -15.0479 -15.0442 -14.9860 -14.9826 -5.6804 -5.6775 -4.8657 -4.8598 -3.3397 -3.3370 -3.0037 -2.9932 -0.5725 -0.5661 0.0878 0.0903 0.3380 0.3454 0.9372 0.9448 1.4637 1.4673 1.5522 1.5605 2.7531 2.7607 2.8224 2.8241 12.2705 12.2794 12.5854 12.5937 13.3543 13.3563 13.5680 13.5787 k = 0.3702 0.6022 0.1914 ( 2285 PWs) bands (ev): -17.3594 -17.3594 -16.2631 -16.2597 -15.0484 -15.0447 -14.9814 -14.9779 -5.7227 -5.7196 -4.8398 -4.8338 -3.3611 -3.3583 -2.9936 -2.9827 -0.5967 -0.5904 0.0661 0.0684 0.3628 0.3698 0.9463 0.9541 1.4936 1.4969 1.6105 1.6185 2.7325 2.7403 2.8124 2.8141 12.2429 12.2520 12.5892 12.5976 13.3762 13.3784 13.6033 13.6142 k = 0.3633 0.6096 0.2015 ( 2283 PWs) bands (ev): -17.3685 -17.3685 -16.2527 -16.2493 -15.0487 -15.0449 -14.9766 -14.9729 -5.7665 -5.7634 -4.8132 -4.8071 -3.3831 -3.3801 -2.9836 -2.9726 -0.6189 -0.6125 0.0463 0.0485 0.3886 0.3954 0.9557 0.9637 1.5213 1.5244 1.6685 1.6762 2.7107 2.7189 2.8022 2.8040 12.2156 12.2249 12.5939 12.6022 13.3977 13.4003 13.6379 13.6492 k = 0.3565 0.6170 0.2116 ( 2285 PWs) bands (ev): -17.3789 -17.3788 -16.2409 -16.2374 -15.0488 -15.0449 -14.9716 -14.9677 -5.8118 -5.8087 -4.7862 -4.7800 -3.4057 -3.4026 -2.9740 -2.9627 -0.6388 -0.6324 0.0285 0.0305 0.4155 0.4220 0.9653 0.9735 1.5470 1.5500 1.7257 1.7332 2.6880 2.6963 2.7920 2.7937 12.1888 12.1984 12.5993 12.6075 13.4185 13.4215 13.6718 13.6833 k = 0.3565 0.6170 0.2116 ( 2285 PWs) bands (ev): -17.3789 -17.3788 -16.2409 -16.2374 -15.0488 -15.0449 -14.9716 -14.9677 -5.8118 -5.8087 -4.7862 -4.7800 -3.4057 -3.4026 -2.9740 -2.9627 -0.6388 -0.6324 0.0285 0.0305 0.4155 0.4220 0.9653 0.9735 1.5470 1.5500 1.7257 1.7332 2.6880 2.6963 2.7920 2.7937 12.1888 12.1984 12.5993 12.6075 13.4185 13.4215 13.6718 13.6833 k = 0.3442 0.6130 0.2170 ( 2285 PWs) bands (ev): -17.3857 -17.3857 -16.2330 -16.2295 -15.0486 -15.0446 -14.9688 -14.9648 -5.8394 -5.8362 -4.7692 -4.7630 -3.4185 -3.4153 -2.9697 -2.9583 -0.6479 -0.6415 0.0204 0.0224 0.4307 0.4371 0.9688 0.9772 1.5612 1.5642 1.7565 1.7639 2.6755 2.6839 2.7863 2.7881 12.1751 12.1848 12.6028 12.6110 13.4283 13.4315 13.6890 13.7007 k = 0.3319 0.6090 0.2224 ( 2286 PWs) bands (ev): -17.3945 -17.3944 -16.2230 -16.2195 -15.0480 -15.0440 -14.9658 -14.9617 -5.8720 -5.8688 -4.7480 -4.7417 -3.4320 -3.4288 -2.9669 -2.9555 -0.6551 -0.6487 0.0140 0.0160 0.4467 0.4530 0.9690 0.9776 1.5770 1.5804 1.7877 1.7951 2.6629 2.6714 2.7805 2.7824 12.1624 12.1722 12.6071 12.6153 13.4355 13.4388 13.7049 13.7167 k = 0.3196 0.6050 0.2278 ( 2288 PWs) bands (ev): -17.4048 -17.4048 -16.2112 -16.2076 -15.0469 -15.0429 -14.9626 -14.9584 -5.9087 -5.9055 -4.7233 -4.7170 -3.4463 -3.4429 -2.9655 -2.9541 -0.6604 -0.6540 0.0091 0.0113 0.4637 0.4698 0.9661 0.9751 1.5942 1.5980 1.8189 1.8263 2.6505 2.6590 2.7744 2.7765 12.1508 12.1606 12.6122 12.6205 13.4402 13.4437 13.7196 13.7314 k = 0.3073 0.6011 0.2332 ( 2291 PWs) bands (ev): -17.4164 -17.4164 -16.1978 -16.1943 -15.0455 -15.0414 -14.9592 -14.9549 -5.9486 -5.9455 -4.6960 -4.6897 -3.4610 -3.4576 -2.9656 -2.9542 -0.6639 -0.6575 0.0056 0.0081 0.4816 0.4876 0.9605 0.9699 1.6123 1.6166 1.8499 1.8573 2.6386 2.6470 2.7684 2.7707 12.1401 12.1500 12.6183 12.6265 13.4427 13.4462 13.7331 13.7448 k = 0.2950 0.5971 0.2387 ( 2289 PWs) bands (ev): -17.4292 -17.4291 -16.1833 -16.1798 -15.0437 -15.0396 -14.9557 -14.9513 -5.9910 -5.9879 -4.6668 -4.6605 -3.4760 -3.4725 -2.9671 -2.9556 -0.6658 -0.6594 0.0035 0.0063 0.5004 0.5062 0.9525 0.9624 1.6310 1.6359 1.8802 1.8876 2.6272 2.6356 2.7624 2.7650 12.1305 12.1404 12.6252 12.6335 13.4429 13.4464 13.7454 13.7571 k = 0.2827 0.5931 0.2441 ( 2289 PWs) bands (ev): -17.4428 -17.4427 -16.1679 -16.1644 -15.0414 -15.0373 -14.9519 -14.9475 -6.0352 -6.0321 -4.6363 -4.6300 -3.4911 -3.4875 -2.9699 -2.9584 -0.6660 -0.6597 0.0024 0.0057 0.5199 0.5255 0.9427 0.9532 1.6498 1.6553 1.9094 1.9168 2.6168 2.6250 2.7567 2.7596 12.1219 12.1317 12.6330 12.6414 13.4411 13.4446 13.7565 13.7680 k = 0.2704 0.5891 0.2495 ( 2289 PWs) bands (ev): -17.4570 -17.4569 -16.1518 -16.1484 -15.0388 -15.0347 -14.9480 -14.9435 -6.0805 -6.0775 -4.6049 -4.5987 -3.5061 -3.5025 -2.9740 -2.9625 -0.6647 -0.6584 0.0024 0.0060 0.5400 0.5455 0.9314 0.9426 1.6683 1.6744 1.9371 1.9444 2.6076 2.6155 2.7514 2.7547 12.1143 12.1240 12.6417 12.6501 13.4375 13.4409 13.7664 13.7778 k = 0.2582 0.5852 0.2549 ( 2291 PWs) bands (ev): -17.4716 -17.4715 -16.1354 -16.1320 -15.0359 -15.0317 -14.9440 -14.9393 -6.1264 -6.1235 -4.5733 -4.5670 -3.5208 -3.5171 -2.9793 -2.9679 -0.6620 -0.6558 0.0032 0.0072 0.5606 0.5659 0.9194 0.9312 1.6858 1.6926 1.9629 1.9701 2.5997 2.6073 2.7467 2.7506 12.1077 12.1173 12.6513 12.6597 13.4323 13.4355 13.7751 13.7864 k = 0.2459 0.5812 0.2603 ( 2293 PWs) bands (ev): -17.4864 -17.4864 -16.1189 -16.1155 -15.0326 -15.0285 -14.9397 -14.9350 -6.1725 -6.1697 -4.5417 -4.5355 -3.5350 -3.5312 -2.9857 -2.9744 -0.6580 -0.6519 0.0046 0.0091 0.5812 0.5865 0.9070 0.9198 1.7021 1.7095 1.9864 1.9935 2.5932 2.6005 2.7431 2.7474 12.1020 12.1114 12.6618 12.6701 13.4256 13.4287 13.7827 13.7937 k = 0.2336 0.5772 0.2657 ( 2291 PWs) bands (ev): -17.5014 -17.5013 -16.1024 -16.0991 -15.0290 -15.0249 -14.9353 -14.9305 -6.2184 -6.2156 -4.5105 -4.5045 -3.5484 -3.5446 -2.9933 -2.9820 -0.6528 -0.6467 0.0066 0.0115 0.6013 0.6066 0.8953 0.9089 1.7165 1.7245 2.0074 2.0144 2.5883 2.5951 2.7407 2.7456 12.0973 12.1064 12.6730 12.6813 13.4177 13.4206 13.7891 13.7999 k = 0.2213 0.5732 0.2711 ( 2291 PWs) bands (ev): -17.5162 -17.5161 -16.0862 -16.0830 -15.0252 -15.0211 -14.9307 -14.9259 -6.2637 -6.2610 -4.4802 -4.4742 -3.5609 -3.5570 -3.0019 -2.9907 -0.6464 -0.6404 0.0090 0.0142 0.6202 0.6256 0.8852 0.8998 1.7285 1.7372 2.0259 2.0326 2.5847 2.5911 2.7401 2.7454 12.0934 12.1023 12.6849 12.6931 13.4088 13.4116 13.7944 13.8049 k = 0.2090 0.5692 0.2765 ( 2295 PWs) bands (ev): -17.5308 -17.5307 -16.0704 -16.0672 -15.0212 -15.0172 -14.9260 -14.9211 -6.3081 -6.3055 -4.4508 -4.4450 -3.5721 -3.5682 -3.0114 -3.0004 -0.6390 -0.6332 0.0116 0.0172 0.6368 0.6424 0.8780 0.8935 1.7377 1.7470 2.0418 2.0483 2.5821 2.5881 2.7416 2.7474 12.0904 12.0990 12.6974 12.7056 13.3991 13.4017 13.7986 13.8088 k = 0.1967 0.5653 0.2820 ( 2294 PWs) bands (ev): -17.5450 -17.5449 -16.0551 -16.0521 -15.0171 -15.0132 -14.9211 -14.9162 -6.3513 -6.3488 -4.4229 -4.4172 -3.5820 -3.5779 -3.0219 -3.0110 -0.6307 -0.6251 0.0144 0.0203 0.6497 0.6554 0.8754 0.8916 1.7437 1.7535 2.0555 2.0618 2.5801 2.5858 2.7456 2.7517 12.0882 12.0964 12.7105 12.7184 13.3888 13.3913 13.8018 13.8117 k = 0.1844 0.5613 0.2874 ( 2294 PWs) bands (ev): -17.5588 -17.5587 -16.0405 -16.0376 -15.0130 -15.0091 -14.9161 -14.9112 -6.3931 -6.3907 -4.3964 -4.3910 -3.5903 -3.5861 -3.0331 -3.0224 -0.6217 -0.6162 0.0173 0.0234 0.6578 0.6633 0.8790 0.8955 1.7460 1.7563 2.0674 2.0734 2.5783 2.5837 2.7523 2.7585 12.0867 12.0946 12.7238 12.7316 13.3780 13.3805 13.8041 13.8137 k = 0.1721 0.5573 0.2928 ( 2296 PWs) bands (ev): -17.5721 -17.5720 -16.0266 -16.0239 -15.0088 -15.0051 -14.9109 -14.9061 -6.4332 -6.4310 -4.3718 -4.3666 -3.5968 -3.5926 -3.0451 -3.0346 -0.6120 -0.6067 0.0201 0.0265 0.6603 0.6654 0.8897 0.9059 1.7443 1.7550 2.0779 2.0836 2.5764 2.5814 2.7617 2.7678 12.0859 12.0934 12.7374 12.7449 13.3670 13.3694 13.8056 13.8148 k = 0.1598 0.5533 0.2982 ( 2301 PWs) bands (ev): -17.5847 -17.5846 -16.0136 -16.0110 -15.0047 -15.0011 -14.9057 -14.9011 -6.4715 -6.4694 -4.3491 -4.3442 -3.6014 -3.5971 -3.0577 -3.0474 -0.6019 -0.5968 0.0228 0.0293 0.6577 0.6622 0.9071 0.9226 1.7386 1.7496 2.0874 2.0928 2.5741 2.5788 2.7734 2.7794 12.0858 12.0928 12.7509 12.7583 13.3560 13.3583 13.8063 13.8152 k = 0.1475 0.5493 0.3036 ( 2300 PWs) bands (ev): -17.5967 -17.5966 -16.0014 -15.9989 -15.0007 -14.9973 -14.9004 -14.8960 -6.5076 -6.5057 -4.3285 -4.3239 -3.6041 -3.5996 -3.0708 -3.0608 -0.5914 -0.5865 0.0254 0.0319 0.6509 0.6548 0.9300 0.9447 1.7289 1.7401 2.0963 2.1014 2.5714 2.5757 2.7871 2.7927 12.0862 12.0928 12.7643 12.7714 13.3450 13.3473 13.8065 13.8149 k = 0.1352 0.5454 0.3090 ( 2302 PWs) bands (ev): -17.6079 -17.6078 -15.9901 -15.9879 -14.9969 -14.9937 -14.8952 -14.8909 -6.5415 -6.5397 -4.3101 -4.3059 -3.6048 -3.6002 -3.0843 -3.0746 -0.5807 -0.5761 0.0277 0.0343 0.6412 0.6447 0.9571 0.9710 1.7153 1.7266 2.1047 2.1094 2.5683 2.5723 2.8022 2.8074 12.0872 12.0933 12.7774 12.7842 13.3343 13.3367 13.8063 13.8142 k = 0.1229 0.5414 0.3144 ( 2305 PWs) bands (ev): -17.6182 -17.6182 -15.9798 -15.9777 -14.9933 -14.9903 -14.8900 -14.8860 -6.5730 -6.5714 -4.2939 -4.2901 -3.6035 -3.5989 -3.0979 -3.0886 -0.5701 -0.5657 0.0299 0.0364 0.6298 0.6332 0.9873 1.0005 1.6981 1.7094 2.1128 2.1171 2.5650 2.5686 2.8179 2.8227 12.0885 12.0942 12.7900 12.7964 13.3241 13.3264 13.8056 13.8131 k = 0.1106 0.5374 0.3199 ( 2303 PWs) bands (ev): -17.6278 -17.6277 -15.9705 -15.9686 -14.9899 -14.9872 -14.8850 -14.8813 -6.6020 -6.6004 -4.2799 -4.2764 -3.6005 -3.5959 -3.1117 -3.1028 -0.5596 -0.5555 0.0318 0.0381 0.6177 0.6209 1.0196 1.0322 1.6778 1.6890 2.1206 2.1244 2.5615 2.5648 2.8339 2.8381 12.0902 12.0954 12.8019 12.8078 13.3145 13.3168 13.8048 13.8117 k = 0.0983 0.5334 0.3253 ( 2301 PWs) bands (ev): -17.6364 -17.6363 -15.9622 -15.9604 -14.9868 -14.9843 -14.8802 -14.8769 -6.6282 -6.6268 -4.2680 -4.2649 -3.5959 -3.5913 -3.1252 -3.1169 -0.5494 -0.5457 0.0335 0.0395 0.6055 0.6087 1.0534 1.0654 1.6547 1.6658 2.1278 2.1313 2.5581 2.5611 2.8495 2.8532 12.0922 12.0968 12.8129 12.8184 13.3056 13.3078 13.8038 13.8101 k = 0.0861 0.5295 0.3307 ( 2301 PWs) bands (ev): -17.6440 -17.6440 -15.9548 -15.9532 -14.9841 -14.9818 -14.8757 -14.8727 -6.6516 -6.6504 -4.2580 -4.2554 -3.5901 -3.5857 -3.1384 -3.1306 -0.5398 -0.5365 0.0349 0.0405 0.5938 0.5969 1.0881 1.0996 1.6294 1.6403 2.1346 2.1376 2.5549 2.5574 2.8642 2.8675 12.0943 12.0983 12.8230 12.8280 13.2975 13.2996 13.8028 13.8085 k = 0.0738 0.5255 0.3361 ( 2305 PWs) bands (ev): -17.6508 -17.6507 -15.9484 -15.9471 -14.9816 -14.9797 -14.8716 -14.8690 -6.6721 -6.6711 -4.2499 -4.2476 -3.5834 -3.5792 -3.1508 -3.1438 -0.5310 -0.5280 0.0361 0.0412 0.5831 0.5859 1.1232 1.1343 1.6023 1.6130 2.1407 2.1433 2.5519 2.5541 2.8778 2.8805 12.0964 12.0999 12.8320 12.8363 13.2904 13.2924 13.8019 13.8068 k = 0.0615 0.5215 0.3415 ( 2304 PWs) bands (ev): -17.6565 -17.6564 -15.9430 -15.9419 -14.9795 -14.9779 -14.8680 -14.8658 -6.6896 -6.6888 -4.2434 -4.2415 -3.5764 -3.5726 -3.1621 -3.1560 -0.5231 -0.5206 0.0372 0.0416 0.5736 0.5761 1.1582 1.1688 1.5742 1.5845 2.1461 2.1482 2.5492 2.5511 2.8898 2.8920 12.0984 12.1014 12.8397 12.8435 13.2843 13.2860 13.8010 13.8053 k = 0.0492 0.5175 0.3469 ( 2302 PWs) bands (ev): -17.6612 -17.6611 -15.9385 -15.9377 -14.9777 -14.9764 -14.8649 -14.8631 -6.7040 -6.7033 -4.2384 -4.2368 -3.5695 -3.5662 -3.1721 -3.1669 -0.5163 -0.5142 0.0381 0.0417 0.5656 0.5677 1.1924 1.2023 1.5457 1.5555 2.1506 2.1523 2.5470 2.5485 2.9000 2.9018 12.1003 12.1027 12.8462 12.8493 13.2793 13.2808 13.8004 13.8039 k = 0.0369 0.5135 0.3523 ( 2296 PWs) bands (ev): -17.6648 -17.6648 -15.9351 -15.9344 -14.9763 -14.9753 -14.8623 -14.8610 -6.7153 -6.7148 -4.2346 -4.2335 -3.5633 -3.5606 -3.1802 -3.1761 -0.5107 -0.5091 0.0388 0.0417 0.5592 0.5609 1.2247 1.2336 1.5184 1.5272 2.1543 2.1556 2.5453 2.5464 2.9082 2.9095 12.1019 12.1037 12.8514 12.8538 13.2754 13.2766 13.8000 13.8026 k = 0.0246 0.5096 0.3578 ( 2295 PWs) bands (ev): -17.6675 -17.6675 -15.9326 -15.9321 -14.9752 -14.9745 -14.8604 -14.8595 -6.7233 -6.7230 -4.2319 -4.2312 -3.5582 -3.5564 -3.1861 -3.1833 -0.5066 -0.5055 0.0395 0.0415 0.5547 0.5558 1.2532 1.2604 1.4943 1.5014 2.1570 2.1578 2.5441 2.5448 2.9142 2.9151 12.1032 12.1044 12.8553 12.8569 13.2727 13.2735 13.7998 13.8016 k = 0.0123 0.5056 0.3632 ( 2294 PWs) bands (ev): -17.6691 -17.6690 -15.9310 -15.9308 -14.9745 -14.9742 -14.8591 -14.8587 -6.7281 -6.7280 -4.2303 -4.2299 -3.5548 -3.5538 -3.1895 -3.1880 -0.5039 -0.5034 0.0401 0.0411 0.5520 0.5526 1.2748 1.2791 1.4773 1.4815 2.1587 2.1591 2.5434 2.5438 2.9180 2.9184 12.1042 12.1048 12.8577 12.8585 13.2712 13.2716 13.7999 13.8008 k = 0.0000 0.5016 0.3686 ( 2294 PWs) bands (ev): -17.6696 -17.6696 -15.9304 -15.9304 -14.9741 -14.9741 -14.8586 -14.8586 -6.7297 -6.7297 -4.2297 -4.2297 -3.5533 -3.5533 -3.1901 -3.1901 -0.5029 -0.5029 0.0406 0.0406 0.5514 0.5514 1.2846 1.2846 1.4723 1.4723 2.1594 2.1594 2.5433 2.5433 2.9194 2.9194 12.1047 12.1047 12.8588 12.8588 13.2708 13.2708 13.8002 13.8002 k = 0.0000 0.5016 0.3686 ( 2294 PWs) bands (ev): -17.6696 -17.6696 -15.9304 -15.9304 -14.9741 -14.9741 -14.8586 -14.8586 -6.7297 -6.7297 -4.2297 -4.2297 -3.5533 -3.5533 -3.1901 -3.1901 -0.5029 -0.5029 0.0406 0.0406 0.5514 0.5514 1.2846 1.2846 1.4723 1.4723 2.1594 2.1594 2.5433 2.5433 2.9194 2.9194 12.1047 12.1047 12.8588 12.8588 13.2708 13.2708 13.8002 13.8002 k = 0.0068 0.4943 0.3786 ( 2298 PWs) bands (ev): -17.6691 -17.6691 -15.9310 -15.9308 -14.9745 -14.9742 -14.8587 -14.8587 -6.7288 -6.7286 -4.2326 -4.2316 -3.5523 -3.5512 -3.1899 -3.1896 -0.5037 -0.5034 0.0397 0.0403 0.5511 0.5518 1.2856 1.2864 1.4726 1.4728 2.1590 2.1596 2.5430 2.5440 2.9188 2.9190 12.1056 12.1056 12.8585 12.8592 13.2688 13.2699 13.7998 13.8014 k = 0.0135 0.4870 0.3885 ( 2298 PWs) bands (ev): -17.6676 -17.6676 -15.9326 -15.9322 -14.9753 -14.9746 -14.8590 -14.8589 -6.7260 -6.7256 -4.2403 -4.2383 -3.5485 -3.5463 -3.1887 -3.1881 -0.5058 -0.5052 0.0375 0.0386 0.5511 0.5525 1.2894 1.2910 1.4736 1.4741 2.1582 2.1595 2.5432 2.5451 2.9175 2.9179 12.1083 12.1083 12.8583 12.8596 13.2640 13.2662 13.8002 13.8034 k = 0.0203 0.4796 0.3985 ( 2298 PWs) bands (ev): -17.6651 -17.6651 -15.9352 -15.9345 -14.9765 -14.9755 -14.8595 -14.8594 -6.7212 -6.7207 -4.2525 -4.2496 -3.5418 -3.5386 -3.1868 -3.1859 -0.5092 -0.5082 0.0340 0.0358 0.5513 0.5534 1.2960 1.2982 1.4755 1.4762 2.1572 2.1592 2.5438 2.5467 2.9153 2.9159 12.1128 12.1129 12.8581 12.8601 13.2565 13.2597 13.8013 13.8059 k = 0.0270 0.4723 0.4084 ( 2298 PWs) bands (ev): -17.6617 -17.6617 -15.9387 -15.9378 -14.9780 -14.9767 -14.8601 -14.8601 -6.7146 -6.7139 -4.2690 -4.2653 -3.5327 -3.5286 -3.1840 -3.1828 -0.5137 -0.5124 0.0294 0.0317 0.5518 0.5546 1.3051 1.3080 1.4781 1.4790 2.1559 2.1584 2.5449 2.5488 2.9123 2.9131 12.1191 12.1192 12.8580 12.8606 13.2467 13.2508 13.8027 13.8088 k = 0.0338 0.4650 0.4184 ( 2292 PWs) bands (ev): -17.6573 -17.6572 -15.9433 -15.9421 -14.9799 -14.9783 -14.8610 -14.8609 -6.7060 -6.7051 -4.2893 -4.2848 -3.5215 -3.5165 -3.1804 -3.1789 -0.5193 -0.5176 0.0235 0.0264 0.5526 0.5560 1.3167 1.3201 1.4815 1.4826 2.1542 2.1573 2.5466 2.5514 2.9085 2.9094 12.1271 12.1273 12.8578 12.8611 13.2348 13.2398 13.8044 13.8118 k = 0.0405 0.4577 0.4284 ( 2288 PWs) bands (ev): -17.6519 -17.6518 -15.9488 -15.9474 -14.9821 -14.9802 -14.8621 -14.8620 -6.6956 -6.6945 -4.3130 -4.3079 -3.5085 -3.5029 -3.1761 -3.1743 -0.5257 -0.5237 0.0166 0.0200 0.5538 0.5577 1.3302 1.3341 1.4857 1.4870 2.1521 2.1558 2.5488 2.5545 2.9039 2.9051 12.1368 12.1371 12.8576 12.8616 13.2213 13.2269 13.8059 13.8144 k = 0.0473 0.4504 0.4383 ( 2286 PWs) bands (ev): -17.6456 -17.6455 -15.9553 -15.9537 -14.9846 -14.9824 -14.8633 -14.8632 -6.6833 -6.6821 -4.3398 -4.3342 -3.4943 -3.4880 -3.1711 -3.1690 -0.5328 -0.5305 0.0086 0.0125 0.5553 0.5597 1.3455 1.3497 1.4907 1.4924 2.1496 2.1538 2.5517 2.5582 2.8985 2.8999 12.1482 12.1485 12.8573 12.8620 13.2064 13.2127 13.8069 13.8165 k = 0.0541 0.4430 0.4483 ( 2288 PWs) bands (ev): -17.6384 -17.6383 -15.9628 -15.9610 -14.9873 -14.9848 -14.8648 -14.8646 -6.6692 -6.6678 -4.3692 -4.3632 -3.4790 -3.4722 -3.1655 -3.1631 -0.5403 -0.5378 -0.0003 0.0041 0.5571 0.5620 1.3620 1.3662 1.4968 1.4988 2.1467 2.1513 2.5553 2.5625 2.8924 2.8940 12.1612 12.1615 12.8569 12.8622 13.1906 13.1974 13.8072 13.8177 k = 0.0608 0.4357 0.4582 ( 2290 PWs) bands (ev): -17.6302 -17.6301 -15.9712 -15.9693 -14.9902 -14.9873 -14.8664 -14.8663 -6.6533 -6.6518 -4.4010 -4.3946 -3.4631 -3.4558 -3.1593 -3.1566 -0.5482 -0.5454 -0.0101 -0.0053 0.5595 0.5647 1.3790 1.3832 1.5040 1.5065 2.1435 2.1485 2.5596 2.5675 2.8856 2.8874 12.1757 12.1760 12.8561 12.8622 13.1742 13.1814 13.8064 13.8177 k = 0.0676 0.4284 0.4682 ( 2294 PWs) bands (ev): -17.6212 -17.6211 -15.9806 -15.9785 -14.9932 -14.9901 -14.8683 -14.8681 -6.6357 -6.6341 -4.4348 -4.4281 -3.4467 -3.4391 -3.1526 -3.1496 -0.5561 -0.5531 -0.0207 -0.0154 0.5622 0.5678 1.3959 1.3996 1.5127 1.5160 2.1400 2.1453 2.5646 2.5730 2.8782 2.8802 12.1916 12.1920 12.8551 12.8619 13.1576 13.1651 13.8043 13.8163 k = 0.0743 0.4211 0.4782 ( 2298 PWs) bands (ev): -17.6113 -17.6112 -15.9910 -15.9887 -14.9962 -14.9928 -14.8703 -14.8700 -6.6164 -6.6146 -4.4704 -4.4635 -3.4302 -3.4223 -3.1455 -3.1422 -0.5640 -0.5607 -0.0319 -0.0263 0.5655 0.5713 1.4117 1.4147 1.5233 1.5276 2.1363 2.1419 2.5702 2.5792 2.8701 2.8724 12.2088 12.2092 12.8536 12.8612 13.1412 13.1489 13.8007 13.8133 k = 0.0811 0.4138 0.4881 ( 2298 PWs) bands (ev): -17.6007 -17.6005 -16.0024 -15.9999 -14.9992 -14.9956 -14.8725 -14.8722 -6.5955 -6.5935 -4.5076 -4.5006 -3.4137 -3.4056 -3.1381 -3.1345 -0.5715 -0.5679 -0.0438 -0.0378 0.5693 0.5753 1.4255 1.4275 1.5363 1.5418 2.1327 2.1385 2.5764 2.5858 2.8614 2.8640 12.2273 12.2277 12.8517 12.8601 13.1252 13.1332 13.7955 13.8086 k = 0.0878 0.4064 0.4981 ( 2298 PWs) bands (ev): -17.5892 -17.5891 -16.0146 -16.0120 -15.0023 -14.9984 -14.8749 -14.8745 -6.5730 -6.5708 -4.5462 -4.5390 -3.3974 -3.3891 -3.1303 -3.1265 -0.5785 -0.5747 -0.0562 -0.0498 0.5737 0.5799 1.4364 1.4375 1.5517 1.5585 2.1295 2.1354 2.5832 2.5928 2.8523 2.8551 12.2469 12.2474 12.8492 12.8583 13.1099 13.1181 13.7885 13.8021 k = 0.0946 0.3991 0.5081 ( 2292 PWs) bands (ev): -17.5770 -17.5769 -16.0277 -16.0250 -15.0052 -15.0011 -14.8775 -14.8770 -6.5489 -6.5466 -4.5860 -4.5787 -3.3814 -3.3729 -3.1225 -3.1183 -0.5848 -0.5808 -0.0690 -0.0623 0.5787 0.5850 1.4440 1.4445 1.5696 1.5775 2.1268 2.1329 2.5902 2.6002 2.8427 2.8458 12.2674 12.2680 12.8461 12.8560 13.0957 13.1040 13.7798 13.7938 k = 0.1014 0.3918 0.5180 ( 2294 PWs) bands (ev): -17.5642 -17.5640 -16.0417 -16.0388 -15.0079 -15.0037 -14.8802 -14.8797 -6.5233 -6.5209 -4.6269 -4.6195 -3.3658 -3.3572 -3.1145 -3.1101 -0.5903 -0.5860 -0.0821 -0.0751 0.5843 0.5907 1.4479 1.4489 1.5892 1.5980 2.1251 2.1313 2.5976 2.6076 2.8327 2.8362 12.2888 12.2895 12.8423 12.8529 13.0826 13.0911 13.7694 13.7836 k = 0.1081 0.3845 0.5280 ( 2298 PWs) bands (ev): -17.5507 -17.5505 -16.0564 -16.0534 -15.0105 -15.0061 -14.8831 -14.8825 -6.4963 -6.4938 -4.6687 -4.6612 -3.3507 -3.3421 -3.1065 -3.1019 -0.5948 -0.5902 -0.0956 -0.0883 0.5906 0.5971 1.4488 1.4502 1.6099 1.6195 2.1247 2.1311 2.6049 2.6151 2.8224 2.8262 12.3109 12.3116 12.8378 12.8490 13.0710 13.0796 13.7571 13.7716 k = 0.1149 0.3772 0.5379 ( 2300 PWs) bands (ev): -17.5366 -17.5365 -16.0719 -16.0688 -15.0129 -15.0083 -14.8861 -14.8855 -6.4679 -6.4653 -4.7113 -4.7038 -3.3362 -3.3275 -3.0986 -3.0938 -0.5982 -0.5934 -0.1092 -0.1016 0.5977 0.6042 1.4468 1.4486 1.6310 1.6411 2.1260 2.1326 2.6123 2.6225 2.8119 2.8161 12.3335 12.3343 12.8326 12.8445 13.0609 13.0697 13.7432 13.7579 k = 0.1216 0.3698 0.5479 ( 2300 PWs) bands (ev): -17.5220 -17.5219 -16.0881 -16.0849 -15.0150 -15.0103 -14.8893 -14.8886 -6.4383 -6.4356 -4.7547 -4.7471 -3.3222 -3.3135 -3.0909 -3.0859 -0.6004 -0.5953 -0.1230 -0.1152 0.6056 0.6121 1.4420 1.4440 1.6520 1.6624 2.1293 2.1361 2.6193 2.6295 2.8013 2.8059 12.3565 12.3574 12.8268 12.8392 13.0524 13.0614 13.7278 13.7426 k = 0.1284 0.3625 0.5579 ( 2300 PWs) bands (ev): -17.5070 -17.5069 -16.1048 -16.1015 -15.0169 -15.0120 -14.8926 -14.8919 -6.4074 -6.4045 -4.7986 -4.7910 -3.3088 -3.3001 -3.0835 -3.0783 -0.6013 -0.5960 -0.1368 -0.1289 0.6142 0.6208 1.4344 1.4366 1.6724 1.6830 2.1349 2.1419 2.6259 2.6360 2.7906 2.7958 12.3796 12.3806 12.8206 12.8334 13.0456 13.0546 13.7110 13.7258 k = 0.1351 0.3552 0.5678 ( 2304 PWs) bands (ev): -17.4916 -17.4915 -16.1220 -16.1186 -15.0184 -15.0135 -14.8960 -14.8952 -6.3753 -6.3724 -4.8431 -4.8354 -3.2961 -3.2875 -3.0764 -3.0710 -0.6010 -0.5953 -0.1507 -0.1426 0.6238 0.6304 1.4239 1.4263 1.6919 1.7025 2.1428 2.1502 2.6319 2.6418 2.7801 2.7858 12.4026 12.4039 12.8140 12.8272 13.0404 13.0496 13.6928 13.7077 k = 0.1419 0.3479 0.5778 ( 2304 PWs) bands (ev): -17.4760 -17.4758 -16.1395 -16.1361 -15.0197 -15.0146 -14.8995 -14.8986 -6.3421 -6.3391 -4.8879 -4.8803 -3.2841 -3.2755 -3.0696 -3.0641 -0.5993 -0.5933 -0.1646 -0.1564 0.6343 0.6409 1.4107 1.4131 1.7103 1.7208 2.1532 2.1610 2.6371 2.6468 2.7698 2.7760 12.4255 12.4269 12.8073 12.8206 13.0368 13.0461 13.6736 13.6883 k = 0.1486 0.3406 0.5878 ( 2304 PWs) bands (ev): -17.4602 -17.4600 -16.1574 -16.1539 -15.0206 -15.0155 -14.9031 -14.9022 -6.3079 -6.3048 -4.9331 -4.9255 -3.2727 -3.2642 -3.0633 -3.0577 -0.5963 -0.5900 -0.1785 -0.1701 0.6458 0.6524 1.3947 1.3972 1.7276 1.7379 2.1658 2.1740 2.6414 2.6507 2.7600 2.7667 12.4479 12.4496 12.8004 12.8139 13.0348 13.0442 13.6534 13.6680 k = 0.1554 0.3332 0.5977 ( 2308 PWs) bands (ev): -17.4443 -17.4442 -16.1753 -16.1718 -15.0212 -15.0160 -14.9067 -14.9057 -6.2728 -6.2696 -4.9786 -4.9709 -3.2620 -3.2537 -3.0575 -3.0518 -0.5919 -0.5853 -0.1923 -0.1839 0.6584 0.6649 1.3761 1.3786 1.7437 1.7536 2.1805 2.1891 2.6445 2.6535 2.7506 2.7579 12.4698 12.4716 12.7936 12.8071 13.0343 13.0438 13.6324 13.6469 k = 0.1622 0.3259 0.6077 ( 2306 PWs) bands (ev): -17.4285 -17.4283 -16.1932 -16.1897 -15.0215 -15.0163 -14.9104 -14.9094 -6.2367 -6.2335 -5.0242 -5.0165 -3.2520 -3.2438 -3.0521 -3.0464 -0.5864 -0.5794 -0.2061 -0.1975 0.6720 0.6785 1.3551 1.3577 1.7586 1.7682 2.1970 2.2059 2.6466 2.6551 2.7420 2.7498 12.4909 12.4930 12.7869 12.8002 13.0353 13.0450 13.6108 13.6251 k = 0.1689 0.3186 0.6176 ( 2310 PWs) bands (ev): -17.4128 -17.4127 -16.2109 -16.2074 -15.0216 -15.0162 -14.9140 -14.9130 -6.2000 -6.1967 -5.0698 -5.0621 -3.2427 -3.2346 -3.0473 -3.0415 -0.5797 -0.5723 -0.2198 -0.2111 0.6868 0.6933 1.3318 1.3344 1.7725 1.7816 2.2148 2.2239 2.6474 2.6553 2.7341 2.7423 12.5110 12.5134 12.7802 12.7934 13.0379 13.0477 13.5889 13.6029 k = 0.1757 0.3113 0.6276 ( 2310 PWs) bands (ev): -17.3975 -17.3974 -16.2283 -16.2247 -15.0213 -15.0159 -14.9177 -14.9166 -6.1625 -6.1593 -5.1154 -5.1077 -3.2340 -3.2262 -3.0430 -3.0372 -0.5720 -0.5641 -0.2333 -0.2246 0.7028 0.7092 1.3066 1.3092 1.7853 1.7939 2.2334 2.2427 2.6473 2.6545 2.7270 2.7354 12.5302 12.5329 12.7736 12.7865 13.0420 13.0520 13.5667 13.5803 k = 0.1824 0.3040 0.6376 ( 2316 PWs) bands (ev): -17.3827 -17.3826 -16.2452 -16.2415 -15.0208 -15.0154 -14.9213 -14.9202 -6.1246 -6.1213 -5.1608 -5.1531 -3.2260 -3.2184 -3.0392 -3.0335 -0.5633 -0.5549 -0.2467 -0.2380 0.7199 0.7264 1.2796 1.2823 1.7971 1.8052 2.2524 2.2618 2.6463 2.6527 2.7205 2.7290 12.5482 12.5513 12.7669 12.7796 13.0477 13.0579 13.5445 13.5577 k = 0.1892 0.2966 0.6475 ( 2318 PWs) bands (ev): -17.3685 -17.3684 -16.2613 -16.2576 -15.0201 -15.0147 -14.9248 -14.9237 -6.0862 -6.0830 -5.2059 -5.1981 -3.2187 -3.2114 -3.0360 -3.0303 -0.5539 -0.5449 -0.2600 -0.2511 0.7383 0.7448 1.2513 1.2540 1.8080 1.8156 2.2713 2.2808 2.6448 2.6503 2.7145 2.7228 12.5652 12.5686 12.7601 12.7725 13.0548 13.0652 13.5226 13.5353 k = 0.1959 0.2893 0.6575 ( 2316 PWs) bands (ev): -17.3551 -17.3550 -16.2765 -16.2728 -15.0193 -15.0138 -14.9282 -14.9271 -6.0477 -6.0445 -5.2505 -5.2426 -3.2121 -3.2050 -3.0332 -3.0276 -0.5439 -0.5343 -0.2730 -0.2641 0.7578 0.7645 1.2219 1.2246 1.8179 1.8250 2.2897 2.2991 2.6431 2.6478 2.7087 2.7168 12.5812 12.5849 12.7531 12.7652 13.0632 13.0738 13.5011 13.5131 k = 0.2027 0.2820 0.6675 ( 2314 PWs) bands (ev): -17.3427 -17.3426 -16.2905 -16.2868 -15.0183 -15.0127 -14.9314 -14.9304 -6.0092 -6.0061 -5.2942 -5.2862 -3.2062 -3.1994 -3.0308 -3.0253 -0.5336 -0.5233 -0.2857 -0.2767 0.7786 0.7854 1.1917 1.1944 1.8269 1.8335 2.3071 2.3164 2.6418 2.6456 2.7030 2.7107 12.5961 12.6002 12.7458 12.7575 13.0727 13.0834 13.4803 13.4917 k = 0.2095 0.2747 0.6774 ( 2314 PWs) bands (ev): -17.3315 -17.3314 -16.3032 -16.2995 -15.0172 -15.0116 -14.9343 -14.9334 -5.9712 -5.9682 -5.3368 -5.3286 -3.2011 -3.1945 -3.0289 -3.0235 -0.5232 -0.5121 -0.2979 -0.2888 0.8005 0.8075 1.1611 1.1637 1.8348 1.8409 2.3232 2.3321 2.6410 2.6440 2.6972 2.7043 12.6102 12.6146 12.7380 12.7495 13.0830 13.0938 13.4606 13.4711 k = 0.2162 0.2674 0.6874 ( 2312 PWs) bands (ev): -17.3216 -17.3215 -16.3144 -16.3107 -15.0161 -15.0105 -14.9370 -14.9361 -5.9342 -5.9314 -5.3777 -5.3693 -3.1967 -3.1903 -3.0273 -3.0220 -0.5129 -0.5010 -0.3096 -0.3002 0.8234 0.8307 1.1302 1.1328 1.8416 1.8473 2.3375 2.3459 2.6411 2.6434 2.6912 2.6977 12.6235 12.6282 12.7299 12.7411 13.0936 13.1045 13.4425 13.4519 k = 0.2230 0.2600 0.6973 ( 2312 PWs) bands (ev): -17.3132 -17.3132 -16.3239 -16.3201 -15.0151 -15.0094 -14.9393 -14.9385 -5.8991 -5.8965 -5.4160 -5.4074 -3.1930 -3.1869 -3.0261 -3.0210 -0.5033 -0.4905 -0.3205 -0.3107 0.8470 0.8549 1.0996 1.1023 1.8473 1.8527 2.3497 2.3576 2.6422 2.6440 2.6849 2.6908 12.6361 12.6411 12.7213 12.7322 13.1039 13.1149 13.4263 13.4344 k = 0.2297 0.2527 0.7073 ( 2308 PWs) bands (ev): -17.3066 -17.3065 -16.3314 -16.3277 -15.0142 -15.0085 -14.9411 -14.9405 -5.8671 -5.8648 -5.4504 -5.4415 -3.1901 -3.1842 -3.0252 -3.0201 -0.4949 -0.4810 -0.3300 -0.3198 0.8710 0.8798 1.0697 1.0727 1.8518 1.8569 2.3596 2.3668 2.6441 2.6462 2.6787 2.6839 12.6482 12.6533 12.7122 12.7231 13.1133 13.1242 13.4129 13.4194 k = 0.2365 0.2454 0.7173 ( 2308 PWs) bands (ev): -17.3017 -17.3016 -16.3369 -16.3332 -15.0135 -15.0078 -14.9425 -14.9421 -5.8405 -5.8386 -5.4788 -5.4695 -3.1880 -3.1823 -3.0246 -3.0196 -0.4881 -0.4733 -0.3377 -0.3270 0.8941 0.9044 1.0413 1.0454 1.8551 1.8599 2.3668 2.3734 2.6467 2.6499 2.6724 2.6772 12.6597 12.6646 12.7027 12.7138 13.1210 13.1318 13.4029 13.4075 k = 0.2432 0.2381 0.7272 ( 2304 PWs) bands (ev): -17.2987 -17.2987 -16.3403 -16.3365 -15.0130 -15.0073 -14.9433 -14.9430 -5.8222 -5.8207 -5.4981 -5.4884 -3.1868 -3.1812 -3.0242 -3.0193 -0.4836 -0.4681 -0.3428 -0.3316 0.9135 0.9265 1.0170 1.0235 1.8571 1.8617 2.3713 2.3773 2.6494 2.6547 2.6663 2.6716 12.6706 12.6744 12.6930 12.7053 13.1260 13.1367 13.3970 13.3995 k = 0.2500 0.2308 0.7372 ( 2304 PWs) bands (ev): -17.2977 -17.2977 -16.3414 -16.3376 -15.0129 -15.0072 -14.9435 -14.9434 -5.8156 -5.8142 -5.5050 -5.4952 -3.1864 -3.1808 -3.0241 -3.0192 -0.4821 -0.4663 -0.3446 -0.3333 0.9220 0.9373 1.0055 1.0141 1.8578 1.8624 2.3728 2.3787 2.6507 2.6599 2.6608 2.6692 12.6783 12.6792 12.6857 12.7008 13.1277 13.1384 13.3954 13.3963 k = 0.2500 0.2308 0.7372 ( 2304 PWs) bands (ev): -17.2977 -17.2977 -16.3414 -16.3376 -15.0129 -15.0072 -14.9435 -14.9434 -5.8156 -5.8142 -5.5050 -5.4952 -3.1864 -3.1808 -3.0241 -3.0192 -0.4821 -0.4663 -0.3446 -0.3333 0.9220 0.9373 1.0055 1.0141 1.8578 1.8624 2.3728 2.3787 2.6507 2.6599 2.6608 2.6692 12.6783 12.6792 12.6857 12.7008 13.1277 13.1384 13.3954 13.3963 k = 0.2576 0.2377 0.7277 ( 2308 PWs) bands (ev): -17.2982 -17.2981 -16.3409 -16.3372 -15.0129 -15.0072 -14.9434 -14.9432 -5.8187 -5.8173 -5.5021 -5.4923 -3.1861 -3.1805 -3.0237 -3.0189 -0.4829 -0.4672 -0.3439 -0.3326 0.9170 0.9310 1.0105 1.0180 1.8580 1.8626 2.3722 2.3781 2.6501 2.6563 2.6650 2.6709 12.6741 12.6768 12.6901 12.7034 13.1269 13.1376 13.3967 13.3985 k = 0.2652 0.2447 0.7182 ( 2312 PWs) bands (ev): -17.2994 -17.2993 -16.3396 -16.3358 -15.0131 -15.0075 -14.9430 -14.9428 -5.8273 -5.8257 -5.4939 -5.4843 -3.1851 -3.1795 -3.0228 -3.0179 -0.4855 -0.4704 -0.3411 -0.3302 0.9031 0.9149 1.0227 1.0280 1.8586 1.8632 2.3706 2.3767 2.6480 2.6522 2.6711 2.6762 12.6677 12.6714 12.6972 12.7095 13.1247 13.1355 13.4012 13.4042 k = 0.2727 0.2517 0.7086 ( 2308 PWs) bands (ev): -17.3012 -17.3012 -16.3375 -16.3338 -15.0134 -15.0078 -14.9424 -14.9421 -5.8400 -5.8382 -5.4816 -5.4724 -3.1834 -3.1777 -3.0213 -3.0164 -0.4903 -0.4760 -0.3359 -0.3257 0.8833 0.8932 1.0373 1.0411 1.8598 1.8645 2.3684 2.3746 2.6447 2.6479 2.6787 2.6839 12.6610 12.6651 12.7051 12.7172 13.1216 13.1323 13.4085 13.4126 k = 0.2803 0.2587 0.6991 ( 2311 PWs) bands (ev): -17.3036 -17.3035 -16.3349 -16.3312 -15.0138 -15.0082 -14.9416 -14.9413 -5.8553 -5.8533 -5.4667 -5.4578 -3.1810 -3.1753 -3.0193 -3.0145 -0.4973 -0.4842 -0.3282 -0.3188 0.8596 0.8683 1.0520 1.0551 1.8616 1.8663 2.3656 2.3720 2.6408 2.6435 2.6877 2.6932 12.6543 12.6583 12.7137 12.7260 13.1178 13.1286 13.4181 13.4231 k = 0.2879 0.2657 0.6896 ( 2314 PWs) bands (ev): -17.3063 -17.3063 -16.3319 -16.3282 -15.0143 -15.0088 -14.9407 -14.9403 -5.8720 -5.8698 -5.4502 -5.4416 -3.1779 -3.1721 -3.0169 -3.0121 -0.5064 -0.4944 -0.3184 -0.3098 0.8333 0.8410 1.0657 1.0686 1.8640 1.8688 2.3627 2.3692 2.6365 2.6390 2.6976 2.7034 12.6474 12.6514 12.7232 12.7357 13.1138 13.1246 13.4296 13.4353 k = 0.2955 0.2727 0.6801 ( 2308 PWs) bands (ev): -17.3093 -17.3093 -16.3285 -16.3249 -15.0149 -15.0095 -14.9396 -14.9392 -5.8892 -5.8868 -5.4330 -5.4246 -3.1741 -3.1683 -3.0140 -3.0093 -0.5170 -0.5061 -0.3069 -0.2990 0.8050 0.8121 1.0777 1.0807 1.8670 1.8718 2.3599 2.3665 2.6320 2.6344 2.7081 2.7142 12.6404 12.6443 12.7335 12.7463 13.1099 13.1207 13.4423 13.4485 k = 0.3030 0.2797 0.6706 ( 2310 PWs) bands (ev): -17.3124 -17.3124 -16.3251 -16.3215 -15.0155 -15.0102 -14.9385 -14.9382 -5.9060 -5.9036 -5.4156 -5.4075 -3.1697 -3.1638 -3.0109 -3.0062 -0.5288 -0.5189 -0.2940 -0.2868 0.7753 0.7820 1.0877 1.0908 1.8707 1.8755 2.3573 2.3639 2.6273 2.6298 2.7189 2.7252 12.6334 12.6372 12.7447 12.7577 13.1062 13.1170 13.4559 13.4626 k = 0.3106 0.2867 0.6611 ( 2311 PWs) bands (ev): -17.3155 -17.3155 -16.3216 -16.3181 -15.0162 -15.0110 -14.9374 -14.9372 -5.9219 -5.9195 -5.3985 -5.3906 -3.1647 -3.1587 -3.0075 -3.0029 -0.5414 -0.5324 -0.2802 -0.2736 0.7447 0.7510 1.0953 1.0987 1.8750 1.8798 2.3552 2.3618 2.6225 2.6251 2.7296 2.7361 12.6263 12.6301 12.7566 12.7698 13.1027 13.1136 13.4702 13.4773 k = 0.3182 0.2937 0.6515 ( 2307 PWs) bands (ev): -17.3186 -17.3185 -16.3182 -16.3147 -15.0170 -15.0118 -14.9364 -14.9363 -5.9365 -5.9341 -5.3820 -5.3743 -3.1592 -3.1531 -3.0040 -2.9995 -0.5544 -0.5460 -0.2660 -0.2598 0.7136 0.7196 1.1004 1.1040 1.8799 1.8846 2.3537 2.3602 2.6177 2.6206 2.7400 2.7466 12.6193 12.6230 12.7692 12.7826 13.0996 13.1106 13.4848 13.4922 k = 0.3258 0.3007 0.6420 ( 2308 PWs) bands (ev): -17.3215 -17.3214 -16.3149 -16.3115 -15.0177 -15.0126 -14.9356 -14.9355 -5.9495 -5.9470 -5.3664 -5.3589 -3.1532 -3.1471 -3.0004 -2.9959 -0.5674 -0.5597 -0.2515 -0.2458 0.6825 0.6881 1.1027 1.1067 1.8854 1.8899 2.3527 2.3591 2.6129 2.6160 2.7497 2.7565 12.6123 12.6159 12.7823 12.7959 13.0967 13.1078 13.4997 13.5073 k = 0.3333 0.3077 0.6325 ( 2307 PWs) bands (ev): -17.3241 -17.3241 -16.3118 -16.3085 -15.0184 -15.0134 -14.9351 -14.9349 -5.9604 -5.9580 -5.3518 -5.3446 -3.1469 -3.1406 -2.9967 -2.9923 -0.5801 -0.5729 -0.2372 -0.2320 0.6516 0.6569 1.1024 1.1066 1.8913 1.8956 2.3524 2.3587 2.6082 2.6117 2.7588 2.7656 12.6054 12.6090 12.7958 12.8095 13.0939 13.1052 13.5147 13.5225 k = 0.3409 0.3147 0.6230 ( 2307 PWs) bands (ev): -17.3265 -17.3264 -16.3091 -16.3058 -15.0191 -15.0142 -14.9348 -14.9344 -5.9692 -5.9668 -5.3385 -5.3314 -3.1403 -3.1339 -2.9931 -2.9887 -0.5923 -0.5856 -0.2236 -0.2188 0.6216 0.6266 1.0993 1.1038 1.8975 1.9016 2.3528 2.3588 2.6036 2.6074 2.7668 2.7737 12.5987 12.6022 12.8095 12.8231 13.0911 13.1026 13.5299 13.5379 k = 0.3485 0.3217 0.6135 ( 2303 PWs) bands (ev): -17.3285 -17.3284 -16.3067 -16.3035 -15.0198 -15.0150 -14.9348 -14.9342 -5.9756 -5.9733 -5.3264 -5.3195 -3.1335 -3.1270 -2.9896 -2.9852 -0.6037 -0.5974 -0.2109 -0.2066 0.5929 0.5976 1.0935 1.0983 1.9039 1.9078 2.3537 2.3595 2.5991 2.6034 2.7738 2.7808 12.5922 12.5957 12.8231 12.8367 13.0881 13.0999 13.5451 13.5533 k = 0.3561 0.3287 0.6040 ( 2302 PWs) bands (ev): -17.3301 -17.3300 -16.3047 -16.3016 -15.0204 -15.0157 -14.9352 -14.9344 -5.9795 -5.9772 -5.3157 -5.3089 -3.1267 -3.1199 -2.9863 -2.9820 -0.6142 -0.6082 -0.1997 -0.1960 0.5660 0.5704 1.0852 1.0903 1.9104 1.9141 2.3550 2.3607 2.5949 2.5996 2.7796 2.7867 12.5860 12.5894 12.8364 12.8498 13.0847 13.0967 13.5606 13.5688 k = 0.3636 0.3356 0.5944 ( 2300 PWs) bands (ev): -17.3312 -17.3312 -16.3032 -16.3001 -15.0210 -15.0164 -14.9358 -14.9348 -5.9807 -5.9786 -5.3065 -5.2998 -3.1198 -3.1129 -2.9833 -2.9789 -0.6235 -0.6177 -0.1905 -0.1873 0.5415 0.5455 1.0745 1.0798 1.9168 1.9202 2.3568 2.3623 2.5909 2.5960 2.7841 2.7914 12.5800 12.5834 12.8492 12.8624 13.0810 13.0931 13.5761 13.5845 k = 0.3712 0.3426 0.5849 ( 2303 PWs) bands (ev): -17.3319 -17.3319 -16.3021 -16.2991 -15.0215 -15.0170 -14.9369 -14.9356 -5.9792 -5.9771 -5.2987 -5.2922 -3.1130 -3.1059 -2.9806 -2.9762 -0.6316 -0.6259 -0.1836 -0.1810 0.5198 0.5237 1.0616 1.0671 1.9229 1.9262 2.3588 2.3641 2.5871 2.5927 2.7874 2.7947 12.5742 12.5777 12.8611 12.8739 13.0768 13.0889 13.5919 13.6003 k = 0.3788 0.3496 0.5754 ( 2301 PWs) bands (ev): -17.3322 -17.3321 -16.3015 -16.2985 -15.0219 -15.0175 -14.9382 -14.9367 -5.9750 -5.9729 -5.2925 -5.2861 -3.1064 -3.0991 -2.9784 -2.9739 -0.6381 -0.6326 -0.1796 -0.1776 0.5016 0.5053 1.0466 1.0523 1.9286 1.9317 2.3608 2.3659 2.5837 2.5898 2.7893 2.7969 12.5687 12.5722 12.8719 12.8841 13.0723 13.0843 13.6077 13.6161 k = 0.3864 0.3566 0.5659 ( 2299 PWs) bands (ev): -17.3319 -17.3319 -16.3014 -16.2984 -15.0223 -15.0180 -14.9400 -14.9382 -5.9679 -5.9659 -5.2878 -5.2815 -3.1001 -3.0926 -2.9766 -2.9719 -0.6431 -0.6376 -0.1789 -0.1773 0.4873 0.4909 1.0297 1.0356 1.9337 1.9368 2.3626 2.3677 2.5807 2.5872 2.7900 2.7977 12.5635 12.5671 12.8810 12.8924 13.0679 13.0796 13.6235 13.6320 k = 0.3939 0.3636 0.5564 ( 2302 PWs) bands (ev): -17.3312 -17.3312 -16.3018 -16.2988 -15.0226 -15.0184 -14.9420 -14.9400 -5.9579 -5.9560 -5.2846 -5.2785 -3.0941 -3.0864 -2.9753 -2.9705 -0.6464 -0.6409 -0.1819 -0.1803 0.4771 0.4809 1.0113 1.0173 1.9382 1.9413 2.3639 2.3690 2.5781 2.5851 2.7895 2.7974 12.5584 12.5621 12.8879 12.8982 13.0642 13.0751 13.6392 13.6476 k = 0.4015 0.3706 0.5469 ( 2304 PWs) bands (ev): -17.3301 -17.3301 -16.3026 -16.2996 -15.0228 -15.0188 -14.9444 -14.9421 -5.9452 -5.9433 -5.2831 -5.2770 -3.0886 -3.0806 -2.9747 -2.9696 -0.6479 -0.6424 -0.1886 -0.1867 0.4714 0.4754 0.9914 0.9976 1.9418 1.9450 2.3644 2.3697 2.5760 2.5834 2.7880 2.7961 12.5534 12.5573 12.8919 12.9008 13.0618 13.0717 13.6545 13.6628 k = 0.4091 0.3776 0.5373 ( 2306 PWs) bands (ev): -17.3286 -17.3285 -16.3039 -16.3009 -15.0230 -15.0191 -14.9471 -14.9446 -5.9297 -5.9278 -5.2830 -5.2770 -3.0836 -3.0753 -2.9746 -2.9693 -0.6477 -0.6420 -0.1990 -0.1964 0.4700 0.4744 0.9702 0.9765 1.9446 1.9479 2.3639 2.3693 2.5745 2.5824 2.7855 2.7939 12.5485 12.5526 12.8923 12.8998 13.0615 13.0703 13.6690 13.6774 k = 0.4167 0.3846 0.5278 ( 2308 PWs) bands (ev): -17.3267 -17.3266 -16.3055 -16.3025 -15.0231 -15.0193 -14.9501 -14.9473 -5.9115 -5.9096 -5.2844 -5.2784 -3.0792 -3.0706 -2.9752 -2.9696 -0.6456 -0.6398 -0.2125 -0.2091 0.4727 0.4775 0.9480 0.9544 1.9465 1.9499 2.3617 2.3675 2.5738 2.5821 2.7824 2.7909 12.5437 12.5479 12.8885 12.8950 13.0636 13.0714 13.6826 13.6909 k = 0.4242 0.3916 0.5183 ( 2304 PWs) bands (ev): -17.3244 -17.3244 -16.3075 -16.3044 -15.0231 -15.0195 -14.9533 -14.9502 -5.8908 -5.8889 -5.2873 -5.2813 -3.0754 -3.0665 -2.9764 -2.9705 -0.6418 -0.6357 -0.2286 -0.2245 0.4794 0.4846 0.9249 0.9314 1.9474 1.9510 2.3577 2.3639 2.5740 2.5827 2.7787 2.7875 12.5387 12.5432 12.8805 12.8867 13.0683 13.0753 13.6949 13.7031 k = 0.4318 0.3986 0.5088 ( 2300 PWs) bands (ev): -17.3219 -17.3219 -16.3098 -16.3067 -15.0231 -15.0196 -14.9567 -14.9534 -5.8676 -5.8657 -5.2915 -5.2855 -3.0723 -3.0631 -2.9783 -2.9720 -0.6362 -0.6297 -0.2468 -0.2419 0.4894 0.4950 0.9010 0.9076 1.9473 1.9511 2.3515 2.3580 2.5752 2.5842 2.7748 2.7838 12.5337 12.5384 12.8688 12.8755 13.0751 13.0820 13.7056 13.7137 k = 0.4394 0.4056 0.4993 ( 2300 PWs) bands (ev): -17.3192 -17.3192 -16.3122 -16.3091 -15.0230 -15.0197 -14.9602 -14.9567 -5.8422 -5.8403 -5.2970 -5.2908 -3.0700 -3.0605 -2.9808 -2.9742 -0.6290 -0.6221 -0.2664 -0.2607 0.5024 0.5083 0.8766 0.8832 1.9461 1.9501 2.3426 2.3495 2.5775 2.5867 2.7708 2.7801 12.5285 12.5335 12.8544 12.8618 13.0838 13.0908 13.7143 13.7224 k = 0.4470 0.4126 0.4898 ( 2300 PWs) bands (ev): -17.3165 -17.3164 -16.3148 -16.3117 -15.0229 -15.0198 -14.9638 -14.9600 -5.8149 -5.8130 -5.3034 -5.2972 -3.0684 -3.0587 -2.9839 -2.9770 -0.6203 -0.6129 -0.2867 -0.2802 0.5179 0.5241 0.8518 0.8584 1.9438 1.9480 2.3309 2.3381 2.5809 2.5903 2.7670 2.7765 12.5231 12.5283 12.8383 12.8464 13.0940 13.1012 13.7209 13.7289 k = 0.4545 0.4196 0.4803 ( 2298 PWs) bands (ev): -17.3137 -17.3136 -16.3174 -16.3142 -15.0227 -15.0200 -14.9674 -14.9634 -5.7861 -5.7842 -5.3106 -5.3042 -3.0678 -3.0577 -2.9876 -2.9804 -0.6105 -0.6024 -0.3070 -0.2996 0.5354 0.5418 0.8267 0.8333 1.9404 1.9447 2.3162 2.3236 2.5854 2.5949 2.7636 2.7732 12.5175 12.5228 12.8212 12.8298 13.1053 13.1126 13.7251 13.7331 k = 0.4621 0.4265 0.4707 ( 2300 PWs) bands (ev): -17.3110 -17.3109 -16.3199 -16.3167 -15.0226 -15.0201 -14.9710 -14.9668 -5.7563 -5.7544 -5.3181 -5.3115 -3.0680 -3.0577 -2.9919 -2.9843 -0.5998 -0.5909 -0.3266 -0.3182 0.5544 0.5611 0.8015 0.8080 1.9359 1.9402 2.2986 2.3061 2.5910 2.6005 2.7606 2.7704 12.5116 12.5170 12.8037 12.8128 13.1173 13.1248 13.7269 13.7349 k = 0.4697 0.4335 0.4612 ( 2297 PWs) bands (ev): -17.3086 -17.3085 -16.3222 -16.3189 -15.0225 -15.0204 -14.9744 -14.9700 -5.7262 -5.7244 -5.3253 -5.3185 -3.0691 -3.0586 -2.9967 -2.9889 -0.5889 -0.5790 -0.3445 -0.3351 0.5745 0.5814 0.7764 0.7829 1.9300 1.9345 2.2783 2.2858 2.5976 2.6070 2.7581 2.7681 12.5054 12.5109 12.7864 12.7958 13.1298 13.1373 13.7262 13.7342 k = 0.4773 0.4405 0.4517 ( 2300 PWs) bands (ev): -17.3065 -17.3064 -16.3241 -16.3207 -15.0224 -15.0207 -14.9776 -14.9731 -5.6970 -5.6953 -5.3312 -5.3241 -3.0712 -3.0605 -3.0020 -2.9940 -0.5785 -0.5674 -0.3597 -0.3491 0.5953 0.6025 0.7517 0.7580 1.9228 1.9273 2.2553 2.2628 2.6049 2.6143 2.7563 2.7665 12.4990 12.5046 12.7696 12.7792 13.1424 13.1499 13.7230 13.7310 k = 0.4848 0.4475 0.4422 ( 2296 PWs) bands (ev): -17.3050 -17.3049 -16.3254 -16.3220 -15.0224 -15.0212 -14.9805 -14.9759 -5.6701 -5.6685 -5.3345 -5.3271 -3.0742 -3.0633 -3.0077 -2.9996 -0.5695 -0.5572 -0.3708 -0.3590 0.6159 0.6235 0.7279 0.7340 1.9140 1.9185 2.2302 2.2375 2.6129 2.6222 2.7552 2.7654 12.4924 12.4981 12.7536 12.7633 13.1549 13.1624 13.7173 13.7254 k = 0.4924 0.4545 0.4327 ( 2292 PWs) bands (ev): -17.3041 -17.3040 -16.3261 -16.3226 -15.0226 -15.0218 -14.9830 -14.9784 -5.6476 -5.6460 -5.3333 -5.3256 -3.0781 -3.0672 -3.0139 -3.0058 -0.5630 -0.5498 -0.3764 -0.3637 0.6345 0.6428 0.7066 0.7126 1.9034 1.9079 2.2034 2.2105 2.6214 2.6305 2.7547 2.7649 12.4858 12.4915 12.7385 12.7484 13.1671 13.1744 13.7093 13.7174 k = 0.5000 0.4615 0.4232 ( 2294 PWs) bands (ev): -17.3040 -17.3039 -16.3258 -16.3223 -15.0230 -15.0224 -14.9852 -14.9805 -5.6315 -5.6300 -5.3256 -5.3177 -3.0830 -3.0720 -3.0206 -3.0124 -0.5596 -0.5460 -0.3753 -0.3622 0.6440 0.6532 0.6949 0.7009 1.8906 1.8952 2.1754 2.1824 2.6302 2.6392 2.7547 2.7651 12.4792 12.4849 12.7245 12.7344 13.1787 13.1859 13.6990 13.7072 k = 0.5000 0.4615 0.4232 ( 2294 PWs) bands (ev): -17.3040 -17.3039 -16.3258 -16.3223 -15.0230 -15.0224 -14.9852 -14.9805 -5.6315 -5.6300 -5.3256 -5.3177 -3.0830 -3.0720 -3.0206 -3.0124 -0.5596 -0.5460 -0.3753 -0.3622 0.6440 0.6532 0.6949 0.7009 1.8906 1.8952 2.1754 2.1824 2.6302 2.6392 2.7547 2.7651 12.4792 12.4849 12.7245 12.7344 13.1787 13.1859 13.6990 13.7072 k = 0.5000 0.4615 0.4091 ( 2290 PWs) bands (ev): -17.3045 -17.3044 -16.3247 -16.3212 -15.0239 -15.0233 -14.9880 -14.9833 -5.6137 -5.6120 -5.3084 -5.3003 -3.0907 -3.0798 -3.0306 -3.0225 -0.5564 -0.5428 -0.3678 -0.3548 0.6443 0.6536 0.6921 0.6981 1.8687 1.8735 2.1327 2.1395 2.6437 2.6525 2.7558 2.7661 12.4699 12.4756 12.7050 12.7149 13.1951 13.2021 13.6816 13.6898 k = 0.5000 0.4615 0.3949 ( 2294 PWs) bands (ev): -17.3051 -17.3050 -16.3237 -16.3201 -15.0247 -15.0241 -14.9908 -14.9861 -5.5960 -5.5943 -5.2913 -5.2830 -3.0982 -3.0874 -3.0402 -3.0323 -0.5520 -0.5384 -0.3595 -0.3465 0.6443 0.6538 0.6892 0.6952 1.8445 1.8493 2.0885 2.0951 2.6575 2.6661 2.7579 2.7683 12.4617 12.4673 12.6863 12.6963 13.2107 13.2174 13.6630 13.6713 k = 0.5000 0.4615 0.3808 ( 2294 PWs) bands (ev): -17.3057 -17.3056 -16.3226 -16.3190 -15.0255 -15.0249 -14.9935 -14.9888 -5.5786 -5.5769 -5.2743 -5.2659 -3.1054 -3.0947 -3.0494 -3.0417 -0.5463 -0.5327 -0.3501 -0.3371 0.6442 0.6538 0.6863 0.6922 1.8179 1.8227 2.0429 2.0494 2.6715 2.6799 2.7611 2.7714 12.4546 12.4602 12.6686 12.6785 13.2253 13.2318 13.6432 13.6516 k = 0.5000 0.4615 0.3667 ( 2290 PWs) bands (ev): -17.3064 -17.3063 -16.3216 -16.3179 -15.0262 -15.0255 -14.9962 -14.9915 -5.5616 -5.5599 -5.2576 -5.2491 -3.1121 -3.1017 -3.0581 -3.0506 -0.5392 -0.5257 -0.3396 -0.3267 0.6437 0.6535 0.6833 0.6892 1.7890 1.7939 1.9962 2.0026 2.6856 2.6938 2.7652 2.7755 12.4486 12.4542 12.6520 12.6619 13.2388 13.2450 13.6225 13.6309 k = 0.5000 0.4615 0.3526 ( 2294 PWs) bands (ev): -17.3071 -17.3070 -16.3206 -16.3170 -15.0268 -15.0262 -14.9987 -14.9941 -5.5450 -5.5433 -5.2413 -5.2327 -3.1185 -3.1083 -3.0663 -3.0591 -0.5308 -0.5173 -0.3280 -0.3151 0.6430 0.6529 0.6804 0.6862 1.7578 1.7627 1.9484 1.9547 2.6998 2.7078 2.7703 2.7804 12.4438 12.4495 12.6366 12.6463 13.2509 13.2569 13.6007 13.6092 k = 0.5000 0.4615 0.3385 ( 2298 PWs) bands (ev): -17.3078 -17.3077 -16.3197 -16.3160 -15.0274 -15.0267 -15.0012 -14.9966 -5.5290 -5.5272 -5.2254 -5.2168 -3.1243 -3.1145 -3.0740 -3.0671 -0.5211 -0.5075 -0.3153 -0.3024 0.6419 0.6520 0.6775 0.6833 1.7245 1.7295 1.8997 1.9059 2.7139 2.7217 2.7763 2.7862 12.4403 12.4460 12.6224 12.6321 13.2615 13.2672 13.5781 13.5867 k = 0.5000 0.4615 0.3244 ( 2296 PWs) bands (ev): -17.3085 -17.3084 -16.3188 -16.3152 -15.0279 -15.0272 -15.0036 -14.9990 -5.5136 -5.5118 -5.2100 -5.2013 -3.1295 -3.1201 -3.0811 -3.0746 -0.5100 -0.4964 -0.3013 -0.2885 0.6406 0.6508 0.6747 0.6804 1.6891 1.6941 1.8501 1.8564 2.7280 2.7355 2.7830 2.7926 12.4382 12.4439 12.6096 12.6192 13.2704 13.2759 13.5548 13.5634 k = 0.5000 0.4615 0.3103 ( 2296 PWs) bands (ev): -17.3092 -17.3091 -16.3180 -16.3144 -15.0284 -15.0276 -15.0058 -15.0014 -5.4989 -5.4971 -5.1950 -5.1864 -3.1341 -3.1251 -3.0877 -3.0815 -0.4974 -0.4839 -0.2860 -0.2732 0.6389 0.6492 0.6721 0.6777 1.6518 1.6569 1.8000 1.8062 2.7419 2.7492 2.7903 2.7997 12.4374 12.4432 12.5982 12.6077 13.2776 13.2829 13.5307 13.5393 k = 0.5000 0.4615 0.2962 ( 2300 PWs) bands (ev): -17.3100 -17.3099 -16.3171 -16.3136 -15.0288 -15.0280 -15.0080 -15.0036 -5.4848 -5.4830 -5.1807 -5.1721 -3.1381 -3.1296 -3.0937 -3.0879 -0.4836 -0.4701 -0.2695 -0.2567 0.6368 0.6473 0.6696 0.6752 1.6127 1.6178 1.7493 1.7555 2.7557 2.7627 2.7981 2.8072 12.4379 12.4438 12.5883 12.5976 13.2829 13.2879 13.5060 13.5147 k = 0.5000 0.4615 0.2821 ( 2290 PWs) bands (ev): -17.3108 -17.3107 -16.3164 -16.3129 -15.0291 -15.0283 -15.0100 -15.0058 -5.4716 -5.4698 -5.1670 -5.1585 -3.1415 -3.1334 -3.0991 -3.0937 -0.4684 -0.4550 -0.2515 -0.2389 0.6345 0.6451 0.6673 0.6727 1.5719 1.5771 1.6983 1.7045 2.7692 2.7760 2.8063 2.8152 12.4399 12.4458 12.5799 12.5891 13.2863 13.2911 13.4809 13.4895 k = 0.5000 0.4615 0.2680 ( 2290 PWs) bands (ev): -17.3115 -17.3114 -16.3157 -16.3123 -15.0294 -15.0285 -15.0119 -15.0079 -5.4591 -5.4573 -5.1539 -5.1456 -3.1442 -3.1366 -3.1040 -3.0990 -0.4519 -0.4386 -0.2323 -0.2196 0.6319 0.6426 0.6652 0.6705 1.5295 1.5347 1.6472 1.6533 2.7824 2.7890 2.8148 2.8233 12.4432 12.4491 12.5730 12.5820 13.2876 13.2922 13.4554 13.4640 k = 0.5000 0.4615 0.2539 ( 2292 PWs) bands (ev): -17.3123 -17.3122 -16.3150 -16.3117 -15.0296 -15.0287 -15.0136 -15.0098 -5.4474 -5.4457 -5.1416 -5.1334 -3.1463 -3.1392 -3.1083 -3.1037 -0.4342 -0.4209 -0.2116 -0.1990 0.6291 0.6398 0.6632 0.6683 1.4855 1.4908 1.5963 1.6023 2.7953 2.8016 2.8235 2.8317 12.4478 12.4539 12.5677 12.5765 13.2870 13.2915 13.4297 13.4381 k = 0.5000 0.4615 0.2398 ( 2300 PWs) bands (ev): -17.3131 -17.3130 -16.3144 -16.3112 -15.0298 -15.0288 -15.0152 -15.0116 -5.4366 -5.4349 -5.1300 -5.1220 -3.1478 -3.1412 -3.1120 -3.1079 -0.4153 -0.4022 -0.1895 -0.1771 0.6262 0.6368 0.6612 0.6662 1.4403 1.4456 1.5457 1.5515 2.8078 2.8138 2.8324 2.8401 12.4537 12.4599 12.5638 12.5724 13.2844 13.2887 13.4038 13.4121 k = 0.5000 0.4615 0.2257 ( 2296 PWs) bands (ev): -17.3138 -17.3137 -16.3138 -16.3107 -15.0300 -15.0289 -15.0167 -15.0133 -5.4266 -5.4249 -5.1191 -5.1114 -3.1487 -3.1426 -3.1153 -3.1115 -0.3953 -0.3823 -0.1660 -0.1537 0.6231 0.6338 0.6593 0.6642 1.3938 1.3991 1.4956 1.5013 2.8199 2.8256 2.8412 2.8485 12.4609 12.4671 12.5615 12.5698 13.2799 13.2842 13.3779 13.3861 k = 0.5000 0.4615 0.2116 ( 2292 PWs) bands (ev): -17.3146 -17.3145 -16.3133 -16.3103 -15.0301 -15.0289 -15.0181 -15.0149 -5.4174 -5.4158 -5.1089 -5.1015 -3.1490 -3.1435 -3.1180 -3.1147 -0.3744 -0.3615 -0.1412 -0.1289 0.6200 0.6306 0.6574 0.6623 1.3463 1.3514 1.4465 1.4518 2.8315 2.8369 2.8499 2.8568 12.4693 12.4756 12.5606 12.5686 13.2735 13.2778 13.3523 13.3602 k = 0.5000 0.4615 0.1975 ( 2292 PWs) bands (ev): -17.3153 -17.3152 -16.3128 -16.3100 -15.0302 -15.0289 -15.0193 -15.0164 -5.4090 -5.4075 -5.0995 -5.0924 -3.1489 -3.1439 -3.1203 -3.1174 -0.3526 -0.3399 -0.1150 -0.1028 0.6169 0.6275 0.6554 0.6603 1.2979 1.3029 1.3983 1.4032 2.8427 2.8476 2.8585 2.8649 12.4787 12.4851 12.5611 12.5688 13.2652 13.2697 13.3271 13.3345 k = 0.5000 0.4615 0.1834 ( 2292 PWs) bands (ev): -17.3160 -17.3159 -16.3123 -16.3097 -15.0302 -15.0289 -15.0203 -15.0178 -5.4015 -5.4000 -5.0908 -5.0841 -3.1483 -3.1439 -3.1221 -3.1197 -0.3301 -0.3177 -0.0874 -0.0753 0.6138 0.6244 0.6533 0.6584 1.2488 1.2536 1.3514 1.3559 2.8532 2.8578 2.8668 2.8727 12.4891 12.4956 12.5628 12.5702 13.2551 13.2600 13.3026 13.3094 k = 0.5000 0.4615 0.1693 ( 2292 PWs) bands (ev): -17.3167 -17.3166 -16.3119 -16.3094 -15.0303 -15.0289 -15.0213 -15.0190 -5.3947 -5.3933 -5.0829 -5.0765 -3.1474 -3.1435 -3.1236 -3.1216 -0.3071 -0.2949 -0.0586 -0.0466 0.6108 0.6213 0.6510 0.6563 1.1994 1.2040 1.3060 1.3100 2.8632 2.8674 2.8748 2.8802 12.5003 12.5069 12.5658 12.5727 13.2428 13.2486 13.2794 13.2851 k = 0.5000 0.4615 0.1552 ( 2290 PWs) bands (ev): -17.3173 -17.3172 -16.3115 -16.3092 -15.0303 -15.0289 -15.0221 -15.0202 -5.3886 -5.3873 -5.0756 -5.0697 -3.1463 -3.1429 -3.1246 -3.1231 -0.2838 -0.2720 -0.0286 -0.0168 0.6079 0.6184 0.6486 0.6541 1.1500 1.1544 1.2622 1.2657 2.8725 2.8764 2.8824 2.8873 12.5123 12.5189 12.5699 12.5763 13.2281 13.2353 13.2582 13.2625 k = 0.5000 0.4615 0.1411 ( 2290 PWs) bands (ev): -17.3179 -17.3178 -16.3112 -16.3090 -15.0304 -15.0289 -15.0227 -15.0212 -5.3832 -5.3820 -5.0691 -5.0636 -3.1450 -3.1420 -3.1254 -3.1242 -0.2605 -0.2491 0.0025 0.0141 0.6052 0.6156 0.6458 0.6518 1.1010 1.1052 1.2204 1.2234 2.8812 2.8846 2.8897 2.8940 12.5247 12.5314 12.5748 12.5807 13.2109 13.2195 13.2396 13.2424 k = 0.5000 0.4615 0.1269 ( 2294 PWs) bands (ev): -17.3184 -17.3184 -16.3109 -16.3089 -15.0304 -15.0288 -15.0233 -15.0221 -5.3785 -5.3774 -5.0633 -5.0583 -3.1436 -3.1410 -3.1259 -3.1249 -0.2374 -0.2266 0.0344 0.0458 0.6027 0.6129 0.6426 0.6491 1.0528 1.0569 1.1806 1.1832 2.8891 2.8922 2.8964 2.9002 12.5374 12.5441 12.5806 12.5859 13.1918 13.2010 13.2233 13.2253 k = 0.5000 0.4615 0.1128 ( 2294 PWs) bands (ev): -17.3190 -17.3189 -16.3106 -16.3088 -15.0305 -15.0289 -15.0237 -15.0228 -5.3744 -5.3734 -5.0581 -5.0536 -3.1422 -3.1400 -3.1263 -3.1253 -0.2149 -0.2047 0.0670 0.0781 0.6004 0.6103 0.6389 0.6460 1.0060 1.0100 1.1433 1.1456 2.8963 2.8989 2.9026 2.9059 12.5501 12.5568 12.5869 12.5916 13.1723 13.1813 13.2088 13.2103 k = 0.5000 0.4615 0.0987 ( 2298 PWs) bands (ev): -17.3194 -17.3194 -16.3103 -16.3088 -15.0305 -15.0289 -15.0241 -15.0234 -5.3709 -5.3700 -5.0536 -5.0495 -3.1409 -3.1389 -3.1264 -3.1253 -0.1933 -0.1840 0.0999 0.1106 0.5984 0.6079 0.6346 0.6422 0.9613 0.9652 1.1089 1.1109 2.9027 2.9050 2.9082 2.9109 12.5626 12.5692 12.5936 12.5976 13.1533 13.1617 13.1954 13.1967 k = 0.5000 0.4615 0.0846 ( 2302 PWs) bands (ev): -17.3198 -17.3198 -16.3101 -16.3088 -15.0306 -15.0291 -15.0243 -15.0239 -5.3679 -5.3672 -5.0496 -5.0462 -3.1398 -3.1379 -3.1265 -3.1251 -0.1732 -0.1647 0.1327 0.1429 0.5968 0.6056 0.6294 0.6376 0.9195 0.9234 1.0777 1.0795 2.9082 2.9102 2.9132 2.9154 12.5744 12.5809 12.6005 12.6037 13.1357 13.1433 13.1831 13.1841 k = 0.5000 0.4615 0.0705 ( 2304 PWs) bands (ev): -17.3202 -17.3201 -16.3099 -16.3088 -15.0306 -15.0292 -15.0245 -15.0243 -5.3655 -5.3649 -5.0463 -5.0434 -3.1388 -3.1371 -3.1263 -3.1248 -0.1548 -0.1474 0.1647 0.1742 0.5955 0.6034 0.6232 0.6318 0.8816 0.8855 1.0502 1.0519 2.9130 2.9146 2.9175 2.9193 12.5853 12.5914 12.6073 12.6098 13.1198 13.1265 13.1719 13.1728 k = 0.5000 0.4615 0.0564 ( 2296 PWs) bands (ev): -17.3205 -17.3204 -16.3097 -16.3088 -15.0306 -15.0294 -15.0247 -15.0245 -5.3635 -5.3630 -5.0435 -5.0412 -3.1380 -3.1364 -3.1259 -3.1245 -0.1388 -0.1326 0.1949 0.2035 0.5945 0.6013 0.6161 0.6247 0.8489 0.8527 1.0269 1.0284 2.9169 2.9183 2.9211 2.9225 12.5947 12.6002 12.6138 12.6156 13.1063 13.1119 13.1622 13.1630 k = 0.5000 0.4615 0.0423 ( 2300 PWs) bands (ev): -17.3207 -17.3207 -16.3095 -16.3088 -15.0305 -15.0296 -15.0248 -15.0247 -5.3620 -5.3616 -5.0414 -5.0396 -3.1373 -3.1360 -3.1254 -3.1243 -0.1255 -0.1207 0.2222 0.2294 0.5939 0.5993 0.6085 0.6164 0.8227 0.8260 1.0083 1.0095 2.9199 2.9210 2.9240 2.9251 12.6025 12.6070 12.6197 12.6208 13.0954 13.0998 13.1543 13.1549 k = 0.5000 0.4615 0.0282 ( 2304 PWs) bands (ev): -17.3208 -17.3208 -16.3094 -16.3089 -15.0304 -15.0298 -15.0248 -15.0248 -5.3609 -5.3606 -5.0397 -5.0385 -3.1367 -3.1358 -3.1250 -3.1242 -0.1154 -0.1121 0.2446 0.2500 0.5933 0.5972 0.6018 0.6080 0.8038 0.8063 0.9948 0.9956 2.9222 2.9229 2.9261 2.9268 12.6084 12.6115 12.6244 12.6251 13.0875 13.0905 13.1484 13.1488 k = 0.5000 0.4615 0.0141 ( 2290 PWs) bands (ev): -17.3209 -17.3209 -16.3092 -16.3090 -15.0303 -15.0300 -15.0249 -15.0249 -5.3602 -5.3601 -5.0386 -5.0380 -3.1363 -3.1358 -3.1246 -3.1241 -0.1088 -0.1071 0.2601 0.2630 0.5924 0.5947 0.5984 0.6016 0.7928 0.7942 0.9866 0.9871 2.9236 2.9240 2.9275 2.9279 12.6122 12.6138 12.6276 12.6279 13.0830 13.0846 13.1449 13.1451 k = 0.5000 0.4615-0.0000 ( 2286 PWs) bands (ev): -17.3210 -17.3210 -16.3091 -16.3091 -15.0302 -15.0302 -15.0249 -15.0249 -5.3600 -5.3600 -5.0380 -5.0380 -3.1360 -3.1360 -3.1243 -3.1243 -0.1060 -0.1060 0.2666 0.2666 0.5924 0.5924 0.5987 0.5987 0.7896 0.7896 0.9840 0.9840 2.9242 2.9242 2.9281 2.9281 12.6141 12.6141 12.6288 12.6288 13.0820 13.0820 13.1437 13.1437 k = 0.0000 0.0000 0.7372 ( 2320 PWs) bands (ev): -17.2990 -17.2990 -16.3420 -16.3420 -15.0054 -15.0054 -14.9397 -14.9397 -5.8918 -5.8918 -5.5696 -5.5696 -2.9601 -2.9601 -2.8472 -2.8472 -0.4535 -0.4535 -0.4408 -0.4408 0.6268 0.6268 0.7193 0.7193 1.9986 1.9986 2.4014 2.4014 2.7745 2.7745 2.8032 2.8032 12.6735 12.6735 12.9528 12.9528 13.0628 13.0628 13.8043 13.8043 k = 0.0104 0.0096 0.7372 ( 2320 PWs) bands (ev): -17.2990 -17.2990 -16.3422 -16.3419 -15.0056 -15.0053 -14.9397 -14.9397 -5.8916 -5.8915 -5.5696 -5.5690 -2.9613 -2.9608 -2.8481 -2.8479 -0.4541 -0.4526 -0.4410 -0.4403 0.6275 0.6287 0.7200 0.7207 1.9981 1.9983 2.4012 2.4014 2.7738 2.7742 2.8024 2.8029 12.6733 12.6736 12.9482 12.9528 13.0623 13.0660 13.8016 13.8020 k = 0.0208 0.0192 0.7372 ( 2320 PWs) bands (ev): -17.2990 -17.2990 -16.3423 -16.3418 -15.0059 -15.0052 -14.9398 -14.9398 -5.8907 -5.8905 -5.5690 -5.5678 -2.9644 -2.9636 -2.8505 -2.8500 -0.4543 -0.4513 -0.4407 -0.4392 0.6307 0.6331 0.7227 0.7240 1.9968 1.9972 2.4009 2.4013 2.7721 2.7729 2.8005 2.8014 12.6730 12.6736 12.9399 12.9483 13.0645 13.0713 13.7939 13.7947 k = 0.0312 0.0288 0.7372 ( 2320 PWs) bands (ev): -17.2990 -17.2990 -16.3423 -16.3416 -15.0062 -15.0051 -14.9399 -14.9398 -5.8892 -5.8889 -5.5679 -5.5661 -2.9695 -2.9683 -2.8544 -2.8536 -0.4545 -0.4500 -0.4395 -0.4374 0.6364 0.6399 0.7273 0.7293 1.9946 1.9953 2.4004 2.4011 2.7694 2.7706 2.7975 2.7989 12.6726 12.6736 12.9286 12.9400 13.0689 13.0778 13.7818 13.7829 k = 0.0417 0.0385 0.7372 ( 2324 PWs) bands (ev): -17.2990 -17.2989 -16.3424 -16.3414 -15.0065 -15.0050 -14.9400 -14.9400 -5.8871 -5.8867 -5.5663 -5.5639 -2.9764 -2.9748 -2.8596 -2.8586 -0.4551 -0.4492 -0.4373 -0.4345 0.6444 0.6491 0.7339 0.7365 1.9917 1.9927 2.3998 2.4007 2.7658 2.7674 2.7935 2.7954 12.6722 12.6736 12.9153 12.9288 13.0746 13.0849 13.7657 13.7671 k = 0.0521 0.0481 0.7372 ( 2328 PWs) bands (ev): -17.2989 -17.2989 -16.3424 -16.3412 -15.0068 -15.0050 -14.9401 -14.9401 -5.8844 -5.8840 -5.5642 -5.5612 -2.9850 -2.9830 -2.8662 -2.8649 -0.4560 -0.4490 -0.4339 -0.4303 0.6547 0.6604 0.7424 0.7456 1.9880 1.9892 2.3991 2.4002 2.7614 2.7633 2.7885 2.7909 12.6718 12.6735 12.9005 12.9156 13.0809 13.0919 13.7462 13.7479 k = 0.0625 0.0577 0.7372 ( 2320 PWs) bands (ev): -17.2989 -17.2988 -16.3424 -16.3410 -15.0072 -15.0050 -14.9403 -14.9403 -5.8813 -5.8808 -5.5616 -5.5580 -2.9951 -2.9928 -2.8739 -2.8724 -0.4574 -0.4493 -0.4295 -0.4251 0.6670 0.6738 0.7527 0.7565 1.9836 1.9850 2.3982 2.3996 2.7561 2.7584 2.7826 2.7855 12.6714 12.6735 12.8847 12.9010 13.0872 13.0986 13.7242 13.7260 k = 0.0729 0.0673 0.7372 ( 2312 PWs) bands (ev): -17.2988 -17.2988 -16.3424 -16.3407 -15.0076 -15.0051 -14.9405 -14.9404 -5.8776 -5.8771 -5.5585 -5.5544 -3.0066 -3.0039 -2.8827 -2.8809 -0.4591 -0.4500 -0.4242 -0.4190 0.6812 0.6889 0.7647 0.7691 1.9783 1.9800 2.3972 2.3988 2.7501 2.7528 2.7759 2.7792 12.6711 12.6735 12.8682 12.8854 13.0932 13.1048 13.7002 13.7022 k = 0.0833 0.0769 0.7372 ( 2312 PWs) bands (ev): -17.2987 -17.2987 -16.3424 -16.3405 -15.0080 -15.0052 -14.9407 -14.9406 -5.8736 -5.8730 -5.5551 -5.5504 -3.0192 -3.0161 -2.8924 -2.8903 -0.4610 -0.4510 -0.4183 -0.4123 0.6970 0.7055 0.7783 0.7832 1.9723 1.9743 2.3960 2.3979 2.7435 2.7466 2.7684 2.7722 12.6708 12.6735 12.8514 12.8694 13.0988 13.1105 13.6749 13.6770 k = 0.0938 0.0865 0.7372 ( 2316 PWs) bands (ev): -17.2986 -17.2986 -16.3423 -16.3402 -15.0084 -15.0053 -14.9409 -14.9408 -5.8692 -5.8685 -5.5514 -5.5462 -3.0326 -3.0293 -2.9028 -2.9005 -0.4630 -0.4522 -0.4120 -0.4053 0.7140 0.7234 0.7933 0.7987 1.9656 1.9678 2.3946 2.3969 2.7363 2.7398 2.7602 2.7645 12.6706 12.6737 12.8344 12.8530 13.1038 13.1155 13.6488 13.6509 k = 0.1042 0.0961 0.7372 ( 2316 PWs) bands (ev): -17.2986 -17.2985 -16.3423 -16.3400 -15.0089 -15.0054 -14.9411 -14.9411 -5.8646 -5.8638 -5.5474 -5.5417 -3.0468 -3.0431 -2.9137 -2.9112 -0.4650 -0.4535 -0.4053 -0.3980 0.7322 0.7423 0.8096 0.8154 1.9583 1.9607 2.3932 2.3957 2.7288 2.7327 2.7516 2.7564 12.6705 12.6739 12.8176 12.8367 13.1082 13.1198 13.6225 13.6246 k = 0.1146 0.1058 0.7372 ( 2306 PWs) bands (ev): -17.2985 -17.2984 -16.3422 -16.3397 -15.0093 -15.0056 -14.9414 -14.9413 -5.8597 -5.8589 -5.5432 -5.5370 -3.0613 -3.0574 -2.9251 -2.9223 -0.4670 -0.4548 -0.3986 -0.3906 0.7510 0.7619 0.8269 0.8332 1.9503 1.9529 2.3916 2.3944 2.7209 2.7253 2.7425 2.7478 12.6706 12.6744 12.8010 12.8207 13.1121 13.1236 13.5963 13.5984 k = 0.1250 0.1154 0.7372 ( 2310 PWs) bands (ev): -17.2984 -17.2984 -16.3421 -16.3395 -15.0097 -15.0057 -14.9416 -14.9416 -5.8548 -5.8538 -5.5390 -5.5323 -3.0761 -3.0719 -2.9366 -2.9335 -0.4690 -0.4562 -0.3918 -0.3833 0.7703 0.7819 0.8450 0.8517 1.9417 1.9446 2.3899 2.3931 2.7129 2.7177 2.7333 2.7390 12.6708 12.6750 12.7850 12.8050 13.1154 13.1268 13.5707 13.5727 k = 0.1354 0.1250 0.7372 ( 2310 PWs) bands (ev): -17.2983 -17.2983 -16.3420 -16.3392 -15.0102 -15.0059 -14.9419 -14.9418 -5.8498 -5.8488 -5.5347 -5.5275 -3.0907 -3.0863 -2.9481 -2.9448 -0.4709 -0.4576 -0.3852 -0.3761 0.7897 0.8018 0.8637 0.8707 1.9327 1.9359 2.3881 2.3916 2.7049 2.7102 2.7239 2.7302 12.6712 12.6757 12.7696 12.7900 13.1182 13.1295 13.5459 13.5478 k = 0.1458 0.1346 0.7372 ( 2310 PWs) bands (ev): -17.2982 -17.2982 -16.3419 -16.3390 -15.0106 -15.0061 -14.9421 -14.9420 -5.8448 -5.8438 -5.5304 -5.5228 -3.1050 -3.1004 -2.9593 -2.9558 -0.4728 -0.4590 -0.3788 -0.3693 0.8089 0.8215 0.8827 0.8900 1.9234 1.9268 2.3863 2.3900 2.6971 2.7027 2.7147 2.7214 12.6718 12.6766 12.7550 12.7757 13.1205 13.1316 13.5222 13.5241 k = 0.1562 0.1442 0.7372 ( 2310 PWs) bands (ev): -17.2981 -17.2981 -16.3419 -16.3387 -15.0110 -15.0062 -14.9423 -14.9423 -5.8400 -5.8389 -5.5262 -5.5182 -3.1187 -3.1139 -2.9702 -2.9664 -0.4745 -0.4602 -0.3728 -0.3629 0.8274 0.8406 0.9015 0.9091 1.9140 1.9175 2.3844 2.3885 2.6895 2.6955 2.7057 2.7128 12.6725 12.6777 12.7413 12.7624 13.1223 13.1334 13.5000 13.5017 k = 0.1667 0.1538 0.7372 ( 2310 PWs) bands (ev): -17.2981 -17.2980 -16.3418 -16.3385 -15.0113 -15.0064 -14.9426 -14.9425 -5.8354 -5.8343 -5.5223 -5.5139 -3.1317 -3.1267 -2.9805 -2.9765 -0.4760 -0.4614 -0.3672 -0.3570 0.8452 0.8588 0.9199 0.9277 1.9045 1.9083 2.3824 2.3869 2.6822 2.6887 2.6972 2.7047 12.6734 12.6788 12.7288 12.7501 13.1238 13.1348 13.4794 13.4809 k = 0.1771 0.1635 0.7372 ( 2306 PWs) bands (ev): -17.2980 -17.2979 -16.3417 -16.3383 -15.0117 -15.0066 -14.9428 -14.9427 -5.8312 -5.8299 -5.5185 -5.5099 -3.1437 -3.1386 -2.9900 -2.9858 -0.4774 -0.4625 -0.3621 -0.3516 0.8617 0.8757 0.9375 0.9455 1.8953 1.8993 2.3805 2.3853 2.6755 2.6824 2.6892 2.6971 12.6743 12.6801 12.7174 12.7390 13.1250 13.1359 13.4606 13.4621 k = 0.1875 0.1731 0.7372 ( 2312 PWs) bands (ev): -17.2979 -17.2979 -16.3416 -16.3382 -15.0120 -15.0067 -14.9430 -14.9429 -5.8273 -5.8260 -5.5152 -5.5062 -3.1545 -3.1492 -2.9986 -2.9942 -0.4786 -0.4635 -0.3576 -0.3469 0.8767 0.8911 0.9538 0.9620 1.8866 1.8907 2.3787 2.3837 2.6693 2.6767 2.6821 2.6901 12.6752 12.6813 12.7074 12.7291 13.1258 13.1367 13.4439 13.4452 k = 0.1979 0.1827 0.7372 ( 2312 PWs) bands (ev): -17.2979 -17.2978 -16.3416 -16.3380 -15.0122 -15.0069 -14.9431 -14.9430 -5.8239 -5.8226 -5.5122 -5.5030 -3.1639 -3.1585 -3.0061 -3.0016 -0.4797 -0.4643 -0.3537 -0.3428 0.8900 0.9046 0.9686 0.9769 1.8785 1.8828 2.3771 2.3823 2.6639 2.6717 2.6758 2.6840 12.6762 12.6825 12.6987 12.7206 13.1265 13.1373 13.4295 13.4307 k = 0.2083 0.1923 0.7372 ( 2314 PWs) bands (ev): -17.2978 -17.2978 -16.3415 -16.3379 -15.0125 -15.0070 -14.9433 -14.9432 -5.8210 -5.8196 -5.5097 -5.5003 -3.1718 -3.1664 -3.0124 -3.0078 -0.4806 -0.4650 -0.3505 -0.3394 0.9012 0.9161 0.9813 0.9897 1.8715 1.8759 2.3756 2.3811 2.6593 2.6676 2.6705 2.6788 12.6771 12.6835 12.6916 12.7135 13.1270 13.1377 13.4174 13.4185 k = 0.2188 0.2019 0.7372 ( 2312 PWs) bands (ev): -17.2978 -17.2977 -16.3415 -16.3378 -15.0126 -15.0071 -14.9434 -14.9433 -5.8187 -5.8173 -5.5077 -5.4981 -3.1781 -3.1726 -3.0174 -3.0127 -0.4812 -0.4656 -0.3479 -0.3367 0.9101 0.9252 0.9916 1.0001 1.8657 1.8701 2.3744 2.3801 2.6556 2.6642 2.6663 2.6747 12.6778 12.6845 12.6859 12.7080 13.1273 13.1380 13.4078 13.4089 k = 0.2292 0.2115 0.7372 ( 2308 PWs) bands (ev): -17.2978 -17.2977 -16.3414 -16.3377 -15.0128 -15.0071 -14.9434 -14.9433 -5.8170 -5.8156 -5.5062 -5.4965 -3.1827 -3.1771 -3.0211 -3.0163 -0.4817 -0.4660 -0.3461 -0.3348 0.9167 0.9319 0.9992 1.0078 1.8614 1.8659 2.3735 2.3793 2.6529 2.6618 2.6632 2.6717 12.6784 12.6819 12.6852 12.7040 13.1276 13.1382 13.4009 13.4019 k = 0.2396 0.2211 0.7372 ( 2308 PWs) bands (ev): -17.2977 -17.2977 -16.3414 -16.3377 -15.0128 -15.0072 -14.9435 -14.9434 -5.8160 -5.8146 -5.5053 -5.4956 -3.1854 -3.1799 -3.0233 -3.0185 -0.4820 -0.4662 -0.3450 -0.3337 0.9206 0.9359 1.0039 1.0126 1.8587 1.8632 2.3729 2.3788 2.6513 2.6604 2.6614 2.6698 12.6785 12.6796 12.6856 12.7016 13.1277 13.1383 13.3968 13.3977 k = 0.2500 0.2308 0.7372 ( 2304 PWs) bands (ev): -17.2977 -17.2977 -16.3414 -16.3376 -15.0129 -15.0072 -14.9435 -14.9434 -5.8156 -5.8142 -5.5050 -5.4952 -3.1864 -3.1808 -3.0241 -3.0192 -0.4821 -0.4663 -0.3446 -0.3333 0.9220 0.9373 1.0055 1.0141 1.8578 1.8624 2.3728 2.3787 2.6507 2.6599 2.6608 2.6692 12.6783 12.6792 12.6857 12.7008 13.1277 13.1384 13.3954 13.3963 Writing output data file BPO4.save init_run : 2.56s CPU 12.42s WALL ( 1 calls) electrons : 446.77s CPU 453.59s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.49s CPU 1.99s WALL ( 1 calls) Called by electrons: c_bands : 446.75s CPU 453.31s WALL ( 1 calls) v_of_rho : 0.18s CPU 1.00s WALL ( 1 calls) v_h : 0.00s CPU 0.03s WALL ( 1 calls) v_xc : 0.17s CPU 0.62s WALL ( 1 calls) newd : 0.11s CPU 0.40s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.14s WALL ( 380 calls) cegterg : 398.38s CPU 401.58s WALL ( 760 calls) Called by sum_band: Called by *egterg: h_psi : 180.11s CPU 187.03s WALL ( 13873 calls) s_psi : 13.30s CPU 14.16s WALL ( 13873 calls) g_psi : 0.31s CPU 0.38s WALL ( 12733 calls) cdiaghg : 154.36s CPU 152.58s WALL ( 13113 calls) cegterg:over : 33.63s CPU 29.37s WALL ( 12733 calls) cegterg:upda : 2.95s CPU 5.95s WALL ( 12733 calls) cegterg:last : 3.23s CPU 4.13s WALL ( 2286 calls) Called by h_psi: h_psi:vloc : 146.13s CPU 152.76s WALL ( 13873 calls) h_psi:vnl : 33.88s CPU 33.90s WALL ( 13873 calls) add_vuspsi : 7.21s CPU 11.21s WALL ( 13873 calls) General routines calbec : 26.63s CPU 22.58s WALL ( 13873 calls) fft : 0.31s CPU 1.26s WALL ( 19 calls) ffts : 0.00s CPU 0.49s WALL ( 4 calls) fftw : 137.77s CPU 142.94s WALL ( 1168328 calls) interpolate : 0.03s CPU 0.54s WALL ( 4 calls) davcio : 0.05s CPU 1.94s WALL ( 760 calls) Parallel routines fft_scatter : 93.88s CPU 97.89s WALL ( 1168351 calls) PWSCF : 8m 9.58s CPU 9m53.63s WALL This run was terminated on: 12:25:18 18Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=