Program PWSCF v.5.1.1 starts on 15Oct2015 at 2:45: 3 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 6 867 376 59 Max 40 23 7 869 388 63 Sum 1877 1091 319 41673 18331 2911 bravais-lattice index = 14 lattice parameter (alat) = 8.5364 a.u. unit-cell volume = 420.4472 (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)= 8.536357 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.540168 celldm(5)= -0.540168 celldm(6)= 0.080336 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.080336 0.996768 0.000000 ) a(3) = ( -0.540168 -0.498384 0.678109 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.080596 0.737344 ) b(2) = ( 0.000000 1.003243 0.737344 ) b(3) = ( 0.000000 0.000000 1.474689 ) 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 0.0141797), wk = 0.0026316 k( 3) = ( 0.0000000 0.0000000 0.0283594), wk = 0.0026316 k( 4) = ( 0.0000000 0.0000000 0.0425391), wk = 0.0026316 k( 5) = ( 0.0000000 0.0000000 0.0567188), wk = 0.0026316 k( 6) = ( 0.0000000 0.0000000 0.0708985), wk = 0.0026316 k( 7) = ( 0.0000000 0.0000000 0.0850782), wk = 0.0026316 k( 8) = ( 0.0000000 0.0000000 0.0992579), wk = 0.0026316 k( 9) = ( 0.0000000 0.0000000 0.1134376), wk = 0.0026316 k( 10) = ( 0.0000000 0.0000000 0.1276173), wk = 0.0026316 k( 11) = ( 0.0000000 0.0000000 0.1417970), wk = 0.0026316 k( 12) = ( 0.0000000 0.0000000 0.1559767), wk = 0.0026316 k( 13) = ( 0.0000000 0.0000000 0.1701564), wk = 0.0026316 k( 14) = ( 0.0000000 0.0000000 0.1843361), wk = 0.0026316 k( 15) = ( 0.0000000 0.0000000 0.1985158), wk = 0.0026316 k( 16) = ( 0.0000000 0.0000000 0.2126955), wk = 0.0026316 k( 17) = ( 0.0000000 0.0000000 0.2268752), wk = 0.0026316 k( 18) = ( 0.0000000 0.0000000 0.2410549), wk = 0.0026316 k( 19) = ( 0.0000000 0.0000000 0.2552345), wk = 0.0026316 k( 20) = ( 0.0000000 0.0000000 0.2694143), wk = 0.0026316 k( 21) = ( 0.0000000 0.0000000 0.2835939), wk = 0.0026316 k( 22) = ( 0.0000000 0.0000000 0.2977736), wk = 0.0026316 k( 23) = ( 0.0000000 0.0000000 0.3119533), wk = 0.0026316 k( 24) = ( 0.0000000 0.0000000 0.3261330), wk = 0.0026316 k( 25) = ( 0.0000000 0.0000000 0.3403127), wk = 0.0026316 k( 26) = ( 0.0000000 0.0000000 0.3544924), wk = 0.0026316 k( 27) = ( 0.0000000 0.0000000 0.3686721), wk = 0.0026316 k( 28) = ( 0.0000000 0.0000000 0.3828518), wk = 0.0026316 k( 29) = ( 0.0000000 0.0000000 0.3970315), wk = 0.0026316 k( 30) = ( 0.0000000 0.0000000 0.4112112), wk = 0.0026316 k( 31) = ( 0.0000000 0.0000000 0.4253909), wk = 0.0026316 k( 32) = ( 0.0000000 0.0000000 0.4395706), wk = 0.0026316 k( 33) = ( 0.0000000 0.0000000 0.4537503), wk = 0.0026316 k( 34) = ( 0.0000000 0.0000000 0.4679300), wk = 0.0026316 k( 35) = ( 0.0000000 0.0000000 0.4821097), wk = 0.0026316 k( 36) = ( 0.0000000 0.0000000 0.4962894), wk = 0.0026316 k( 37) = ( 0.0000000 0.0000000 0.5104691), wk = 0.0026316 k( 38) = ( 0.0000000 0.0000000 0.5246488), wk = 0.0026316 k( 39) = ( 0.0000000 0.0000000 0.5388285), wk = 0.0026316 k( 40) = ( 0.0000000 0.0000000 0.5530082), wk = 0.0026316 k( 41) = ( 0.0000000 0.0000000 0.5671879), wk = 0.0026316 k( 42) = ( 0.0000000 0.0000000 0.5813676), wk = 0.0026316 k( 43) = ( 0.0000000 0.0000000 0.5955473), wk = 0.0026316 k( 44) = ( 0.0000000 0.0000000 0.6097270), wk = 0.0026316 k( 45) = ( 0.0000000 0.0000000 0.6239067), wk = 0.0026316 k( 46) = ( 0.0000000 0.0000000 0.6380864), wk = 0.0026316 k( 47) = ( 0.0000000 0.0000000 0.6522661), wk = 0.0026316 k( 48) = ( 0.0000000 0.0000000 0.6664458), wk = 0.0026316 k( 49) = ( 0.0000000 0.0000000 0.6806255), wk = 0.0026316 k( 50) = ( 0.0000000 0.0000000 0.6948052), wk = 0.0026316 k( 51) = ( 0.0000000 0.0000000 0.7089849), wk = 0.0026316 k( 52) = ( 0.0000000 0.0000000 0.7231646), wk = 0.0026316 k( 53) = ( 0.0000000 0.0000000 0.7373443), wk = 0.0026316 k( 54) = ( 0.0000000 0.0000000 0.7373443), wk = 0.0026316 k( 55) = ( -0.0096736 0.0104846 0.7373443), wk = 0.0026316 k( 56) = ( -0.0193472 0.0209692 0.7373443), wk = 0.0026316 k( 57) = ( -0.0290208 0.0314539 0.7373443), wk = 0.0026316 k( 58) = ( -0.0386944 0.0419385 0.7373443), wk = 0.0026316 k( 59) = ( -0.0483680 0.0524231 0.7373443), wk = 0.0026316 k( 60) = ( -0.0580416 0.0629077 0.7373443), wk = 0.0026316 k( 61) = ( -0.0677152 0.0733923 0.7373443), wk = 0.0026316 k( 62) = ( -0.0773888 0.0838770 0.7373443), wk = 0.0026316 k( 63) = ( -0.0870624 0.0943616 0.7373443), wk = 0.0026316 k( 64) = ( -0.0967360 0.1048462 0.7373443), wk = 0.0026316 k( 65) = ( -0.1064096 0.1153308 0.7373443), wk = 0.0026316 k( 66) = ( -0.1160832 0.1258154 0.7373443), wk = 0.0026316 k( 67) = ( -0.1257568 0.1363001 0.7373443), wk = 0.0026316 k( 68) = ( -0.1354304 0.1467847 0.7373443), wk = 0.0026316 k( 69) = ( -0.1451040 0.1572693 0.7373443), wk = 0.0026316 k( 70) = ( -0.1547776 0.1677539 0.7373443), wk = 0.0026316 k( 71) = ( -0.1644512 0.1782385 0.7373443), wk = 0.0026316 k( 72) = ( -0.1741248 0.1887232 0.7373443), wk = 0.0026316 k( 73) = ( -0.1837984 0.1992078 0.7373443), wk = 0.0026316 k( 74) = ( -0.1934720 0.2096924 0.7373443), wk = 0.0026316 k( 75) = ( -0.2031456 0.2201770 0.7373443), wk = 0.0026316 k( 76) = ( -0.2128192 0.2306616 0.7373443), wk = 0.0026316 k( 77) = ( -0.2128192 0.2306616 0.7373443), wk = 0.0026316 k( 78) = ( -0.2196568 0.2380725 0.7272609), wk = 0.0026316 k( 79) = ( -0.2264945 0.2454834 0.7171775), wk = 0.0026316 k( 80) = ( -0.2333321 0.2528943 0.7070941), wk = 0.0026316 k( 81) = ( -0.2401697 0.2603052 0.6970107), wk = 0.0026316 k( 82) = ( -0.2470074 0.2677161 0.6869273), wk = 0.0026316 k( 83) = ( -0.2538450 0.2751270 0.6768439), wk = 0.0026316 k( 84) = ( -0.2606826 0.2825379 0.6667605), wk = 0.0026316 k( 85) = ( -0.2675203 0.2899488 0.6566772), wk = 0.0026316 k( 86) = ( -0.2743579 0.2973597 0.6465938), wk = 0.0026316 k( 87) = ( -0.2811956 0.3047706 0.6365104), wk = 0.0026316 k( 88) = ( -0.2880332 0.3121815 0.6264270), wk = 0.0026316 k( 89) = ( -0.2948708 0.3195924 0.6163436), wk = 0.0026316 k( 90) = ( -0.3017085 0.3270033 0.6062602), wk = 0.0026316 k( 91) = ( -0.3085461 0.3344142 0.5961768), wk = 0.0026316 k( 92) = ( -0.3153838 0.3418251 0.5860934), wk = 0.0026316 k( 93) = ( -0.3222214 0.3492360 0.5760101), wk = 0.0026316 k( 94) = ( -0.3290590 0.3566469 0.5659267), wk = 0.0026316 k( 95) = ( -0.3358967 0.3640578 0.5558433), wk = 0.0026316 k( 96) = ( -0.3427343 0.3714687 0.5457599), wk = 0.0026316 k( 97) = ( -0.3495720 0.3788796 0.5356765), wk = 0.0026316 k( 98) = ( -0.3564096 0.3862905 0.5255931), wk = 0.0026316 k( 99) = ( -0.3564096 0.3862905 0.5255931), wk = 0.0026316 k( 100) = ( -0.3495555 0.3788618 0.5154856), wk = 0.0026316 k( 101) = ( -0.3427015 0.3714332 0.5053780), wk = 0.0026316 k( 102) = ( -0.3358475 0.3640045 0.4952704), wk = 0.0026316 k( 103) = ( -0.3289935 0.3565758 0.4851629), wk = 0.0026316 k( 104) = ( -0.3221394 0.3491472 0.4750553), wk = 0.0026316 k( 105) = ( -0.3152854 0.3417185 0.4649478), wk = 0.0026316 k( 106) = ( -0.3084314 0.3342898 0.4548402), wk = 0.0026316 k( 107) = ( -0.3015773 0.3268612 0.4447326), wk = 0.0026316 k( 108) = ( -0.2947233 0.3194325 0.4346251), wk = 0.0026316 k( 109) = ( -0.2878693 0.3120039 0.4245175), wk = 0.0026316 k( 110) = ( -0.2810152 0.3045752 0.4144100), wk = 0.0026316 k( 111) = ( -0.2741612 0.2971465 0.4043024), wk = 0.0026316 k( 112) = ( -0.2673072 0.2897179 0.3941948), wk = 0.0026316 k( 113) = ( -0.2604532 0.2822892 0.3840873), wk = 0.0026316 k( 114) = ( -0.2535991 0.2748605 0.3739797), wk = 0.0026316 k( 115) = ( -0.2467451 0.2674319 0.3638722), wk = 0.0026316 k( 116) = ( -0.2398911 0.2600032 0.3537646), wk = 0.0026316 k( 117) = ( -0.2330370 0.2525746 0.3436570), wk = 0.0026316 k( 118) = ( -0.2261830 0.2451459 0.3335495), wk = 0.0026316 k( 119) = ( -0.2193290 0.2377172 0.3234419), wk = 0.0026316 k( 120) = ( -0.2124749 0.2302886 0.3133344), wk = 0.0026316 k( 121) = ( -0.2056209 0.2228599 0.3032268), wk = 0.0026316 k( 122) = ( -0.1987669 0.2154312 0.2931192), wk = 0.0026316 k( 123) = ( -0.1919128 0.2080026 0.2830117), wk = 0.0026316 k( 124) = ( -0.1850588 0.2005739 0.2729041), wk = 0.0026316 k( 125) = ( -0.1782048 0.1931452 0.2627966), wk = 0.0026316 k( 126) = ( -0.1713508 0.1857166 0.2526890), wk = 0.0026316 k( 127) = ( -0.1644967 0.1782879 0.2425814), wk = 0.0026316 k( 128) = ( -0.1576427 0.1708593 0.2324739), wk = 0.0026316 k( 129) = ( -0.1507887 0.1634306 0.2223663), wk = 0.0026316 k( 130) = ( -0.1439346 0.1560019 0.2122588), wk = 0.0026316 k( 131) = ( -0.1370806 0.1485733 0.2021512), wk = 0.0026316 k( 132) = ( -0.1302266 0.1411446 0.1920436), wk = 0.0026316 k( 133) = ( -0.1233725 0.1337159 0.1819361), wk = 0.0026316 k( 134) = ( -0.1165185 0.1262873 0.1718285), wk = 0.0026316 k( 135) = ( -0.1096645 0.1188586 0.1617210), wk = 0.0026316 k( 136) = ( -0.1028105 0.1114300 0.1516134), wk = 0.0026316 k( 137) = ( -0.0959564 0.1040013 0.1415058), wk = 0.0026316 k( 138) = ( -0.0891024 0.0965726 0.1313983), wk = 0.0026316 k( 139) = ( -0.0822484 0.0891440 0.1212907), wk = 0.0026316 k( 140) = ( -0.0753943 0.0817153 0.1111832), wk = 0.0026316 k( 141) = ( -0.0685403 0.0742866 0.1010756), wk = 0.0026316 k( 142) = ( -0.0616863 0.0668580 0.0909680), wk = 0.0026316 k( 143) = ( -0.0548322 0.0594293 0.0808605), wk = 0.0026316 k( 144) = ( -0.0479782 0.0520006 0.0707529), wk = 0.0026316 k( 145) = ( -0.0411242 0.0445720 0.0606454), wk = 0.0026316 k( 146) = ( -0.0342701 0.0371433 0.0505378), wk = 0.0026316 k( 147) = ( -0.0274161 0.0297147 0.0404302), wk = 0.0026316 k( 148) = ( -0.0205621 0.0222860 0.0303227), wk = 0.0026316 k( 149) = ( -0.0137081 0.0148573 0.0202151), wk = 0.0026316 k( 150) = ( -0.0068540 0.0074287 0.0101076), 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 0.0096109 -0.0000000), wk = 0.0026316 k( 154) = ( 0.0208333 0.0192218 -0.0000000), wk = 0.0026316 k( 155) = ( 0.0312500 0.0288327 -0.0000000), wk = 0.0026316 k( 156) = ( 0.0416667 0.0384436 -0.0000000), wk = 0.0026316 k( 157) = ( 0.0520833 0.0480545 -0.0000000), wk = 0.0026316 k( 158) = ( 0.0625000 0.0576654 -0.0000000), wk = 0.0026316 k( 159) = ( 0.0729167 0.0672763 -0.0000000), wk = 0.0026316 k( 160) = ( 0.0833333 0.0768872 -0.0000000), wk = 0.0026316 k( 161) = ( 0.0937500 0.0864981 -0.0000000), wk = 0.0026316 k( 162) = ( 0.1041667 0.0961090 -0.0000000), wk = 0.0026316 k( 163) = ( 0.1145833 0.1057199 -0.0000000), wk = 0.0026316 k( 164) = ( 0.1250000 0.1153308 -0.0000000), wk = 0.0026316 k( 165) = ( 0.1354167 0.1249417 -0.0000000), wk = 0.0026316 k( 166) = ( 0.1458333 0.1345526 -0.0000000), wk = 0.0026316 k( 167) = ( 0.1562500 0.1441635 -0.0000000), wk = 0.0026316 k( 168) = ( 0.1666667 0.1537744 -0.0000000), wk = 0.0026316 k( 169) = ( 0.1770833 0.1633853 -0.0000000), wk = 0.0026316 k( 170) = ( 0.1875000 0.1729962 -0.0000000), wk = 0.0026316 k( 171) = ( 0.1979167 0.1826071 0.0000000), wk = 0.0026316 k( 172) = ( 0.2083333 0.1922180 -0.0000000), wk = 0.0026316 k( 173) = ( 0.2187500 0.2018289 -0.0000000), wk = 0.0026316 k( 174) = ( 0.2291667 0.2114398 0.0000000), wk = 0.0026316 k( 175) = ( 0.2395833 0.2210507 -0.0000000), wk = 0.0026316 k( 176) = ( 0.2500000 0.2306616 -0.0000000), wk = 0.0026316 k( 177) = ( 0.2604167 0.2402725 -0.0000000), wk = 0.0026316 k( 178) = ( 0.2708333 0.2498834 -0.0000000), wk = 0.0026316 k( 179) = ( 0.2812500 0.2594943 -0.0000000), wk = 0.0026316 k( 180) = ( 0.2916667 0.2691052 -0.0000000), wk = 0.0026316 k( 181) = ( 0.3020833 0.2787161 -0.0000000), wk = 0.0026316 k( 182) = ( 0.3125000 0.2883270 -0.0000000), wk = 0.0026316 k( 183) = ( 0.3229167 0.2979380 -0.0000000), wk = 0.0026316 k( 184) = ( 0.3333333 0.3075488 -0.0000000), wk = 0.0026316 k( 185) = ( 0.3437500 0.3171598 0.0000000), wk = 0.0026316 k( 186) = ( 0.3541667 0.3267707 -0.0000000), wk = 0.0026316 k( 187) = ( 0.3645833 0.3363816 -0.0000000), wk = 0.0026316 k( 188) = ( 0.3750000 0.3459925 -0.0000000), wk = 0.0026316 k( 189) = ( 0.3854167 0.3556034 -0.0000000), wk = 0.0026316 k( 190) = ( 0.3958333 0.3652143 -0.0000000), wk = 0.0026316 k( 191) = ( 0.4062500 0.3748252 -0.0000000), wk = 0.0026316 k( 192) = ( 0.4166667 0.3844361 -0.0000000), wk = 0.0026316 k( 193) = ( 0.4270833 0.3940470 -0.0000000), wk = 0.0026316 k( 194) = ( 0.4375000 0.4036579 -0.0000000), wk = 0.0026316 k( 195) = ( 0.4479167 0.4132688 -0.0000000), wk = 0.0026316 k( 196) = ( 0.4583333 0.4228797 -0.0000000), wk = 0.0026316 k( 197) = ( 0.4687500 0.4324906 -0.0000000), wk = 0.0026316 k( 198) = ( 0.4791667 0.4421015 -0.0000000), wk = 0.0026316 k( 199) = ( 0.4895833 0.4517124 -0.0000000), wk = 0.0026316 k( 200) = ( 0.5000000 0.4613233 -0.0000000), wk = 0.0026316 k( 201) = ( 0.5000000 0.4613233 -0.0000000), wk = 0.0026316 k( 202) = ( 0.4931624 0.4687342 0.0100834), wk = 0.0026316 k( 203) = ( 0.4863247 0.4761451 0.0201668), wk = 0.0026316 k( 204) = ( 0.4794871 0.4835560 0.0302502), wk = 0.0026316 k( 205) = ( 0.4726494 0.4909669 0.0403336), wk = 0.0026316 k( 206) = ( 0.4658118 0.4983778 0.0504169), wk = 0.0026316 k( 207) = ( 0.4589742 0.5057887 0.0605003), wk = 0.0026316 k( 208) = ( 0.4521365 0.5131996 0.0705837), wk = 0.0026316 k( 209) = ( 0.4452989 0.5206105 0.0806671), wk = 0.0026316 k( 210) = ( 0.4384613 0.5280214 0.0907505), wk = 0.0026316 k( 211) = ( 0.4316236 0.5354323 0.1008339), wk = 0.0026316 k( 212) = ( 0.4247860 0.5428432 0.1109173), wk = 0.0026316 k( 213) = ( 0.4179483 0.5502541 0.1210007), wk = 0.0026316 k( 214) = ( 0.4111107 0.5576649 0.1310840), wk = 0.0026316 k( 215) = ( 0.4042731 0.5650758 0.1411674), wk = 0.0026316 k( 216) = ( 0.3974354 0.5724867 0.1512508), wk = 0.0026316 k( 217) = ( 0.3905978 0.5798976 0.1613342), wk = 0.0026316 k( 218) = ( 0.3837601 0.5873085 0.1714176), wk = 0.0026316 k( 219) = ( 0.3769225 0.5947194 0.1815010), wk = 0.0026316 k( 220) = ( 0.3700849 0.6021303 0.1915844), wk = 0.0026316 k( 221) = ( 0.3632472 0.6095412 0.2016678), wk = 0.0026316 k( 222) = ( 0.3564096 0.6169521 0.2117511), wk = 0.0026316 k( 223) = ( 0.3564096 0.6169521 0.2117511), wk = 0.0026316 k( 224) = ( 0.3441196 0.6129752 0.2171622), wk = 0.0026316 k( 225) = ( 0.3318296 0.6089983 0.2225733), wk = 0.0026316 k( 226) = ( 0.3195396 0.6050213 0.2279843), wk = 0.0026316 k( 227) = ( 0.3072496 0.6010444 0.2333954), wk = 0.0026316 k( 228) = ( 0.2949597 0.5970675 0.2388065), wk = 0.0026316 k( 229) = ( 0.2826697 0.5930906 0.2442175), wk = 0.0026316 k( 230) = ( 0.2703797 0.5891136 0.2496286), wk = 0.0026316 k( 231) = ( 0.2580897 0.5851367 0.2550397), wk = 0.0026316 k( 232) = ( 0.2457997 0.5811598 0.2604508), wk = 0.0026316 k( 233) = ( 0.2335097 0.5771829 0.2658618), wk = 0.0026316 k( 234) = ( 0.2212197 0.5732060 0.2712729), wk = 0.0026316 k( 235) = ( 0.2089298 0.5692290 0.2766840), wk = 0.0026316 k( 236) = ( 0.1966398 0.5652521 0.2820950), wk = 0.0026316 k( 237) = ( 0.1843498 0.5612752 0.2875061), wk = 0.0026316 k( 238) = ( 0.1720598 0.5572982 0.2929172), wk = 0.0026316 k( 239) = ( 0.1597698 0.5533213 0.2983282), wk = 0.0026316 k( 240) = ( 0.1474798 0.5493444 0.3037393), wk = 0.0026316 k( 241) = ( 0.1351898 0.5453675 0.3091504), wk = 0.0026316 k( 242) = ( 0.1228999 0.5413906 0.3145614), wk = 0.0026316 k( 243) = ( 0.1106099 0.5374136 0.3199725), wk = 0.0026316 k( 244) = ( 0.0983199 0.5334367 0.3253836), wk = 0.0026316 k( 245) = ( 0.0860299 0.5294598 0.3307947), wk = 0.0026316 k( 246) = ( 0.0737399 0.5254828 0.3362057), wk = 0.0026316 k( 247) = ( 0.0614499 0.5215059 0.3416168), wk = 0.0026316 k( 248) = ( 0.0491599 0.5175290 0.3470279), wk = 0.0026316 k( 249) = ( 0.0368700 0.5135521 0.3524389), wk = 0.0026316 k( 250) = ( 0.0245800 0.5095752 0.3578500), wk = 0.0026316 k( 251) = ( 0.0122900 0.5055982 0.3632611), wk = 0.0026316 k( 252) = ( 0.0000000 0.5016213 0.3686721), wk = 0.0026316 k( 253) = ( 0.0000000 0.5016213 0.3686721), wk = 0.0026316 k( 254) = ( 0.0067568 0.4942981 0.3786362), wk = 0.0026316 k( 255) = ( 0.0135135 0.4869748 0.3886003), wk = 0.0026316 k( 256) = ( 0.0202703 0.4796516 0.3985645), wk = 0.0026316 k( 257) = ( 0.0270270 0.4723284 0.4085286), wk = 0.0026316 k( 258) = ( 0.0337838 0.4650051 0.4184927), wk = 0.0026316 k( 259) = ( 0.0405405 0.4576819 0.4284568), wk = 0.0026316 k( 260) = ( 0.0472973 0.4503587 0.4384209), wk = 0.0026316 k( 261) = ( 0.0540540 0.4430354 0.4483850), wk = 0.0026316 k( 262) = ( 0.0608108 0.4357122 0.4583491), wk = 0.0026316 k( 263) = ( 0.0675676 0.4283890 0.4683132), wk = 0.0026316 k( 264) = ( 0.0743243 0.4210657 0.4782773), wk = 0.0026316 k( 265) = ( 0.0810811 0.4137425 0.4882415), wk = 0.0026316 k( 266) = ( 0.0878378 0.4064193 0.4982056), wk = 0.0026316 k( 267) = ( 0.0945946 0.3990960 0.5081697), wk = 0.0026316 k( 268) = ( 0.1013514 0.3917728 0.5181338), wk = 0.0026316 k( 269) = ( 0.1081081 0.3844496 0.5280979), wk = 0.0026316 k( 270) = ( 0.1148649 0.3771263 0.5380620), wk = 0.0026316 k( 271) = ( 0.1216216 0.3698031 0.5480261), wk = 0.0026316 k( 272) = ( 0.1283784 0.3624799 0.5579903), wk = 0.0026316 k( 273) = ( 0.1351351 0.3551566 0.5679544), wk = 0.0026316 k( 274) = ( 0.1418919 0.3478334 0.5779185), wk = 0.0026316 k( 275) = ( 0.1486486 0.3405102 0.5878826), wk = 0.0026316 k( 276) = ( 0.1554054 0.3331869 0.5978467), wk = 0.0026316 k( 277) = ( 0.1621622 0.3258637 0.6078108), wk = 0.0026316 k( 278) = ( 0.1689189 0.3185404 0.6177749), wk = 0.0026316 k( 279) = ( 0.1756757 0.3112172 0.6277390), wk = 0.0026316 k( 280) = ( 0.1824324 0.3038940 0.6377031), wk = 0.0026316 k( 281) = ( 0.1891892 0.2965707 0.6476673), wk = 0.0026316 k( 282) = ( 0.1959460 0.2892475 0.6576314), wk = 0.0026316 k( 283) = ( 0.2027027 0.2819243 0.6675955), wk = 0.0026316 k( 284) = ( 0.2094595 0.2746010 0.6775596), wk = 0.0026316 k( 285) = ( 0.2162162 0.2672778 0.6875237), wk = 0.0026316 k( 286) = ( 0.2229730 0.2599546 0.6974878), wk = 0.0026316 k( 287) = ( 0.2297297 0.2526313 0.7074519), wk = 0.0026316 k( 288) = ( 0.2364865 0.2453081 0.7174160), wk = 0.0026316 k( 289) = ( 0.2432432 0.2379849 0.7273801), wk = 0.0026316 k( 290) = ( 0.2500000 0.2306616 0.7373443), wk = 0.0026316 k( 291) = ( 0.2500000 0.2306616 0.7373443), wk = 0.0026316 k( 292) = ( 0.2575758 0.2376514 0.7278339), wk = 0.0026316 k( 293) = ( 0.2651515 0.2446411 0.7183235), wk = 0.0026316 k( 294) = ( 0.2727273 0.2516309 0.7088132), wk = 0.0026316 k( 295) = ( 0.2803030 0.2586206 0.6993028), wk = 0.0026316 k( 296) = ( 0.2878788 0.2656104 0.6897924), wk = 0.0026316 k( 297) = ( 0.2954545 0.2726001 0.6802821), wk = 0.0026316 k( 298) = ( 0.3030303 0.2795899 0.6707717), wk = 0.0026316 k( 299) = ( 0.3106061 0.2865796 0.6612613), wk = 0.0026316 k( 300) = ( 0.3181818 0.2935694 0.6517510), wk = 0.0026316 k( 301) = ( 0.3257576 0.3005591 0.6422406), wk = 0.0026316 k( 302) = ( 0.3333333 0.3075488 0.6327303), wk = 0.0026316 k( 303) = ( 0.3409091 0.3145386 0.6232199), wk = 0.0026316 k( 304) = ( 0.3484849 0.3215283 0.6137095), wk = 0.0026316 k( 305) = ( 0.3560606 0.3285181 0.6041992), wk = 0.0026316 k( 306) = ( 0.3636364 0.3355078 0.5946888), wk = 0.0026316 k( 307) = ( 0.3712121 0.3424976 0.5851784), wk = 0.0026316 k( 308) = ( 0.3787879 0.3494873 0.5756681), wk = 0.0026316 k( 309) = ( 0.3863636 0.3564771 0.5661577), wk = 0.0026316 k( 310) = ( 0.3939394 0.3634668 0.5566474), wk = 0.0026316 k( 311) = ( 0.4015151 0.3704566 0.5471370), wk = 0.0026316 k( 312) = ( 0.4090909 0.3774463 0.5376266), wk = 0.0026316 k( 313) = ( 0.4166667 0.3844361 0.5281163), wk = 0.0026316 k( 314) = ( 0.4242424 0.3914258 0.5186059), wk = 0.0026316 k( 315) = ( 0.4318182 0.3984156 0.5090955), wk = 0.0026316 k( 316) = ( 0.4393939 0.4054053 0.4995852), wk = 0.0026316 k( 317) = ( 0.4469697 0.4123951 0.4900748), wk = 0.0026316 k( 318) = ( 0.4545455 0.4193848 0.4805644), wk = 0.0026316 k( 319) = ( 0.4621212 0.4263745 0.4710541), wk = 0.0026316 k( 320) = ( 0.4696970 0.4333643 0.4615437), wk = 0.0026316 k( 321) = ( 0.4772727 0.4403540 0.4520334), wk = 0.0026316 k( 322) = ( 0.4848485 0.4473438 0.4425230), wk = 0.0026316 k( 323) = ( 0.4924242 0.4543335 0.4330126), wk = 0.0026316 k( 324) = ( 0.5000000 0.4613233 0.4235023), wk = 0.0026316 k( 325) = ( 0.5000000 0.4613233 0.4235023), wk = 0.0026316 k( 326) = ( 0.5000000 0.4613233 0.4093855), wk = 0.0026316 k( 327) = ( 0.5000000 0.4613233 0.3952688), wk = 0.0026316 k( 328) = ( 0.5000000 0.4613233 0.3811520), wk = 0.0026316 k( 329) = ( 0.5000000 0.4613233 0.3670353), wk = 0.0026316 k( 330) = ( 0.5000000 0.4613233 0.3529186), wk = 0.0026316 k( 331) = ( 0.5000000 0.4613233 0.3388018), wk = 0.0026316 k( 332) = ( 0.5000000 0.4613233 0.3246851), wk = 0.0026316 k( 333) = ( 0.5000000 0.4613233 0.3105683), wk = 0.0026316 k( 334) = ( 0.5000000 0.4613233 0.2964516), wk = 0.0026316 k( 335) = ( 0.5000000 0.4613233 0.2823349), wk = 0.0026316 k( 336) = ( 0.5000000 0.4613233 0.2682181), wk = 0.0026316 k( 337) = ( 0.5000000 0.4613233 0.2541014), wk = 0.0026316 k( 338) = ( 0.5000000 0.4613233 0.2399846), wk = 0.0026316 k( 339) = ( 0.5000000 0.4613233 0.2258679), wk = 0.0026316 k( 340) = ( 0.5000000 0.4613233 0.2117511), wk = 0.0026316 k( 341) = ( 0.5000000 0.4613233 0.1976344), wk = 0.0026316 k( 342) = ( 0.5000000 0.4613233 0.1835177), wk = 0.0026316 k( 343) = ( 0.5000000 0.4613233 0.1694009), wk = 0.0026316 k( 344) = ( 0.5000000 0.4613233 0.1552842), wk = 0.0026316 k( 345) = ( 0.5000000 0.4613233 0.1411674), wk = 0.0026316 k( 346) = ( 0.5000000 0.4613233 0.1270507), wk = 0.0026316 k( 347) = ( 0.5000000 0.4613233 0.1129339), wk = 0.0026316 k( 348) = ( 0.5000000 0.4613233 0.0988172), wk = 0.0026316 k( 349) = ( 0.5000000 0.4613233 0.0847005), wk = 0.0026316 k( 350) = ( 0.5000000 0.4613233 0.0705837), wk = 0.0026316 k( 351) = ( 0.5000000 0.4613233 0.0564670), wk = 0.0026316 k( 352) = ( 0.5000000 0.4613233 0.0423502), wk = 0.0026316 k( 353) = ( 0.5000000 0.4613233 0.0282335), wk = 0.0026316 k( 354) = ( 0.5000000 0.4613233 0.0141167), wk = 0.0026316 k( 355) = ( 0.5000000 0.4613233 -0.0000000), wk = 0.0026316 k( 356) = ( 0.0000000 0.0000000 0.7373443), wk = 0.0026316 k( 357) = ( 0.0104167 0.0096109 0.7373443), wk = 0.0026316 k( 358) = ( 0.0208333 0.0192218 0.7373443), wk = 0.0026316 k( 359) = ( 0.0312500 0.0288327 0.7373443), wk = 0.0026316 k( 360) = ( 0.0416667 0.0384436 0.7373443), wk = 0.0026316 k( 361) = ( 0.0520833 0.0480545 0.7373443), wk = 0.0026316 k( 362) = ( 0.0625000 0.0576654 0.7373443), wk = 0.0026316 k( 363) = ( 0.0729167 0.0672763 0.7373443), wk = 0.0026316 k( 364) = ( 0.0833333 0.0768872 0.7373443), wk = 0.0026316 k( 365) = ( 0.0937500 0.0864981 0.7373443), wk = 0.0026316 k( 366) = ( 0.1041667 0.0961090 0.7373443), wk = 0.0026316 k( 367) = ( 0.1145833 0.1057199 0.7373443), wk = 0.0026316 k( 368) = ( 0.1250000 0.1153308 0.7373443), wk = 0.0026316 k( 369) = ( 0.1354167 0.1249417 0.7373443), wk = 0.0026316 k( 370) = ( 0.1458333 0.1345526 0.7373443), wk = 0.0026316 k( 371) = ( 0.1562500 0.1441635 0.7373443), wk = 0.0026316 k( 372) = ( 0.1666667 0.1537744 0.7373443), wk = 0.0026316 k( 373) = ( 0.1770833 0.1633853 0.7373443), wk = 0.0026316 k( 374) = ( 0.1875000 0.1729962 0.7373443), wk = 0.0026316 k( 375) = ( 0.1979167 0.1826071 0.7373443), wk = 0.0026316 k( 376) = ( 0.2083333 0.1922180 0.7373443), wk = 0.0026316 k( 377) = ( 0.2187500 0.2018289 0.7373443), wk = 0.0026316 k( 378) = ( 0.2291667 0.2114398 0.7373443), wk = 0.0026316 k( 379) = ( 0.2395833 0.2210507 0.7373443), wk = 0.0026316 k( 380) = ( 0.2500000 0.2306616 0.7373443), 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 0.0961539), 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 0.3461539), 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) = ( -0.0096736 0.0096736 0.5000000), wk = 0.0026316 k( 56) = ( -0.0193472 0.0193472 0.5000000), wk = 0.0026316 k( 57) = ( -0.0290208 0.0290208 0.5000000), wk = 0.0026316 k( 58) = ( -0.0386944 0.0386944 0.5000000), wk = 0.0026316 k( 59) = ( -0.0483680 0.0483680 0.5000000), wk = 0.0026316 k( 60) = ( -0.0580416 0.0580416 0.5000000), wk = 0.0026316 k( 61) = ( -0.0677152 0.0677152 0.5000000), wk = 0.0026316 k( 62) = ( -0.0773888 0.0773888 0.5000000), wk = 0.0026316 k( 63) = ( -0.0870624 0.0870624 0.5000000), wk = 0.0026316 k( 64) = ( -0.0967360 0.0967360 0.5000000), wk = 0.0026316 k( 65) = ( -0.1064096 0.1064096 0.5000000), wk = 0.0026316 k( 66) = ( -0.1160832 0.1160832 0.5000000), wk = 0.0026316 k( 67) = ( -0.1257568 0.1257568 0.5000000), wk = 0.0026316 k( 68) = ( -0.1354304 0.1354304 0.5000000), wk = 0.0026316 k( 69) = ( -0.1451040 0.1451040 0.5000000), wk = 0.0026316 k( 70) = ( -0.1547776 0.1547776 0.5000000), wk = 0.0026316 k( 71) = ( -0.1644512 0.1644512 0.5000000), wk = 0.0026316 k( 72) = ( -0.1741248 0.1741248 0.5000000), wk = 0.0026316 k( 73) = ( -0.1837984 0.1837984 0.5000000), wk = 0.0026316 k( 74) = ( -0.1934720 0.1934720 0.5000000), wk = 0.0026316 k( 75) = ( -0.2031456 0.2031456 0.5000000), wk = 0.0026316 k( 76) = ( -0.2128192 0.2128192 0.5000000), wk = 0.0026316 k( 77) = ( -0.2128192 0.2128192 0.5000000), wk = 0.0026316 k( 78) = ( -0.2196568 0.2196568 0.4931624), wk = 0.0026316 k( 79) = ( -0.2264945 0.2264945 0.4863247), wk = 0.0026316 k( 80) = ( -0.2333321 0.2333321 0.4794871), wk = 0.0026316 k( 81) = ( -0.2401697 0.2401697 0.4726494), wk = 0.0026316 k( 82) = ( -0.2470074 0.2470074 0.4658118), wk = 0.0026316 k( 83) = ( -0.2538450 0.2538450 0.4589742), wk = 0.0026316 k( 84) = ( -0.2606826 0.2606826 0.4521365), wk = 0.0026316 k( 85) = ( -0.2675203 0.2675203 0.4452989), wk = 0.0026316 k( 86) = ( -0.2743579 0.2743579 0.4384613), wk = 0.0026316 k( 87) = ( -0.2811956 0.2811956 0.4316236), wk = 0.0026316 k( 88) = ( -0.2880332 0.2880332 0.4247860), wk = 0.0026316 k( 89) = ( -0.2948708 0.2948708 0.4179483), wk = 0.0026316 k( 90) = ( -0.3017085 0.3017085 0.4111107), wk = 0.0026316 k( 91) = ( -0.3085461 0.3085461 0.4042731), wk = 0.0026316 k( 92) = ( -0.3153838 0.3153838 0.3974354), wk = 0.0026316 k( 93) = ( -0.3222214 0.3222214 0.3905978), wk = 0.0026316 k( 94) = ( -0.3290590 0.3290590 0.3837601), wk = 0.0026316 k( 95) = ( -0.3358967 0.3358967 0.3769225), wk = 0.0026316 k( 96) = ( -0.3427343 0.3427343 0.3700849), wk = 0.0026316 k( 97) = ( -0.3495720 0.3495720 0.3632472), wk = 0.0026316 k( 98) = ( -0.3564096 0.3564096 0.3564096), wk = 0.0026316 k( 99) = ( -0.3564096 0.3564096 0.3564096), wk = 0.0026316 k( 100) = ( -0.3495555 0.3495555 0.3495556), wk = 0.0026316 k( 101) = ( -0.3427015 0.3427015 0.3427015), wk = 0.0026316 k( 102) = ( -0.3358475 0.3358475 0.3358475), wk = 0.0026316 k( 103) = ( -0.3289935 0.3289935 0.3289935), wk = 0.0026316 k( 104) = ( -0.3221394 0.3221394 0.3221394), wk = 0.0026316 k( 105) = ( -0.3152854 0.3152854 0.3152854), wk = 0.0026316 k( 106) = ( -0.3084314 0.3084314 0.3084314), wk = 0.0026316 k( 107) = ( -0.3015773 0.3015773 0.3015773), wk = 0.0026316 k( 108) = ( -0.2947233 0.2947233 0.2947233), wk = 0.0026316 k( 109) = ( -0.2878693 0.2878693 0.2878693), wk = 0.0026316 k( 110) = ( -0.2810152 0.2810152 0.2810152), wk = 0.0026316 k( 111) = ( -0.2741612 0.2741612 0.2741612), wk = 0.0026316 k( 112) = ( -0.2673072 0.2673072 0.2673072), wk = 0.0026316 k( 113) = ( -0.2604532 0.2604532 0.2604532), wk = 0.0026316 k( 114) = ( -0.2535991 0.2535991 0.2535991), wk = 0.0026316 k( 115) = ( -0.2467451 0.2467451 0.2467451), wk = 0.0026316 k( 116) = ( -0.2398911 0.2398911 0.2398911), wk = 0.0026316 k( 117) = ( -0.2330370 0.2330370 0.2330370), wk = 0.0026316 k( 118) = ( -0.2261830 0.2261830 0.2261830), wk = 0.0026316 k( 119) = ( -0.2193290 0.2193290 0.2193290), wk = 0.0026316 k( 120) = ( -0.2124749 0.2124749 0.2124749), wk = 0.0026316 k( 121) = ( -0.2056209 0.2056209 0.2056209), wk = 0.0026316 k( 122) = ( -0.1987669 0.1987669 0.1987669), wk = 0.0026316 k( 123) = ( -0.1919128 0.1919128 0.1919128), wk = 0.0026316 k( 124) = ( -0.1850588 0.1850588 0.1850588), wk = 0.0026316 k( 125) = ( -0.1782048 0.1782048 0.1782048), wk = 0.0026316 k( 126) = ( -0.1713508 0.1713508 0.1713508), wk = 0.0026316 k( 127) = ( -0.1644967 0.1644967 0.1644967), wk = 0.0026316 k( 128) = ( -0.1576427 0.1576427 0.1576427), wk = 0.0026316 k( 129) = ( -0.1507887 0.1507887 0.1507887), wk = 0.0026316 k( 130) = ( -0.1439346 0.1439346 0.1439346), wk = 0.0026316 k( 131) = ( -0.1370806 0.1370806 0.1370806), wk = 0.0026316 k( 132) = ( -0.1302266 0.1302266 0.1302266), wk = 0.0026316 k( 133) = ( -0.1233725 0.1233726 0.1233726), wk = 0.0026316 k( 134) = ( -0.1165185 0.1165185 0.1165185), wk = 0.0026316 k( 135) = ( -0.1096645 0.1096645 0.1096645), wk = 0.0026316 k( 136) = ( -0.1028105 0.1028105 0.1028105), wk = 0.0026316 k( 137) = ( -0.0959564 0.0959564 0.0959564), wk = 0.0026316 k( 138) = ( -0.0891024 0.0891024 0.0891024), wk = 0.0026316 k( 139) = ( -0.0822484 0.0822484 0.0822484), wk = 0.0026316 k( 140) = ( -0.0753943 0.0753943 0.0753943), wk = 0.0026316 k( 141) = ( -0.0685403 0.0685403 0.0685403), wk = 0.0026316 k( 142) = ( -0.0616863 0.0616863 0.0616863), wk = 0.0026316 k( 143) = ( -0.0548322 0.0548322 0.0548322), wk = 0.0026316 k( 144) = ( -0.0479782 0.0479782 0.0479782), wk = 0.0026316 k( 145) = ( -0.0411242 0.0411242 0.0411242), wk = 0.0026316 k( 146) = ( -0.0342701 0.0342702 0.0342701), wk = 0.0026316 k( 147) = ( -0.0274161 0.0274161 0.0274161), wk = 0.0026316 k( 148) = ( -0.0205621 0.0205621 0.0205621), wk = 0.0026316 k( 149) = ( -0.0137081 0.0137081 0.0137081), wk = 0.0026316 k( 150) = ( -0.0068540 0.0068540 0.0068540), 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) = ( 0.4931624 0.5068376 -0.4931624), wk = 0.0026316 k( 203) = ( 0.4863247 0.5136753 -0.4863247), wk = 0.0026316 k( 204) = ( 0.4794871 0.5205129 -0.4794871), wk = 0.0026316 k( 205) = ( 0.4726494 0.5273506 -0.4726494), wk = 0.0026316 k( 206) = ( 0.4658118 0.5341882 -0.4658118), wk = 0.0026316 k( 207) = ( 0.4589742 0.5410258 -0.4589742), wk = 0.0026316 k( 208) = ( 0.4521365 0.5478635 -0.4521365), wk = 0.0026316 k( 209) = ( 0.4452989 0.5547011 -0.4452989), wk = 0.0026316 k( 210) = ( 0.4384613 0.5615387 -0.4384613), wk = 0.0026316 k( 211) = ( 0.4316236 0.5683764 -0.4316236), wk = 0.0026316 k( 212) = ( 0.4247860 0.5752140 -0.4247860), wk = 0.0026316 k( 213) = ( 0.4179483 0.5820517 -0.4179483), wk = 0.0026316 k( 214) = ( 0.4111107 0.5888893 -0.4111107), wk = 0.0026316 k( 215) = ( 0.4042731 0.5957269 -0.4042731), wk = 0.0026316 k( 216) = ( 0.3974354 0.6025646 -0.3974354), wk = 0.0026316 k( 217) = ( 0.3905978 0.6094022 -0.3905978), wk = 0.0026316 k( 218) = ( 0.3837601 0.6162399 -0.3837601), wk = 0.0026316 k( 219) = ( 0.3769225 0.6230775 -0.3769225), wk = 0.0026316 k( 220) = ( 0.3700849 0.6299151 -0.3700849), wk = 0.0026316 k( 221) = ( 0.3632472 0.6367528 -0.3632472), wk = 0.0026316 k( 222) = ( 0.3564096 0.6435904 -0.3564096), wk = 0.0026316 k( 223) = ( 0.3564096 0.6435904 -0.3564096), wk = 0.0026316 k( 224) = ( 0.3441196 0.6386390 -0.3441196), wk = 0.0026316 k( 225) = ( 0.3318296 0.6336876 -0.3318296), wk = 0.0026316 k( 226) = ( 0.3195396 0.6287362 -0.3195396), wk = 0.0026316 k( 227) = ( 0.3072496 0.6237848 -0.3072496), wk = 0.0026316 k( 228) = ( 0.2949597 0.6188335 -0.2949597), wk = 0.0026316 k( 229) = ( 0.2826697 0.6138821 -0.2826697), wk = 0.0026316 k( 230) = ( 0.2703797 0.6089307 -0.2703797), wk = 0.0026316 k( 231) = ( 0.2580897 0.6039793 -0.2580897), wk = 0.0026316 k( 232) = ( 0.2457997 0.5990279 -0.2457997), wk = 0.0026316 k( 233) = ( 0.2335097 0.5940765 -0.2335097), wk = 0.0026316 k( 234) = ( 0.2212197 0.5891251 -0.2212197), wk = 0.0026316 k( 235) = ( 0.2089298 0.5841737 -0.2089298), wk = 0.0026316 k( 236) = ( 0.1966398 0.5792223 -0.1966398), wk = 0.0026316 k( 237) = ( 0.1843498 0.5742709 -0.1843498), wk = 0.0026316 k( 238) = ( 0.1720598 0.5693195 -0.1720598), wk = 0.0026316 k( 239) = ( 0.1597698 0.5643681 -0.1597698), wk = 0.0026316 k( 240) = ( 0.1474798 0.5594167 -0.1474798), wk = 0.0026316 k( 241) = ( 0.1351898 0.5544653 -0.1351898), wk = 0.0026316 k( 242) = ( 0.1228999 0.5495139 -0.1228999), wk = 0.0026316 k( 243) = ( 0.1106099 0.5445625 -0.1106099), wk = 0.0026316 k( 244) = ( 0.0983199 0.5396112 -0.0983199), wk = 0.0026316 k( 245) = ( 0.0860299 0.5346598 -0.0860299), wk = 0.0026316 k( 246) = ( 0.0737399 0.5297084 -0.0737399), wk = 0.0026316 k( 247) = ( 0.0614499 0.5247570 -0.0614499), wk = 0.0026316 k( 248) = ( 0.0491599 0.5198056 -0.0491599), wk = 0.0026316 k( 249) = ( 0.0368700 0.5148542 -0.0368700), wk = 0.0026316 k( 250) = ( 0.0245800 0.5099028 -0.0245800), wk = 0.0026316 k( 251) = ( 0.0122900 0.5049514 -0.0122900), 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 0.0540540), 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 0.1013513), 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 0.2359752), wk = 0.0026316 k( 293) = ( 0.2651515 0.2651515 0.2219504), wk = 0.0026316 k( 294) = ( 0.2727273 0.2727273 0.2079255), wk = 0.0026316 k( 295) = ( 0.2803030 0.2803030 0.1939007), wk = 0.0026316 k( 296) = ( 0.2878788 0.2878788 0.1798759), wk = 0.0026316 k( 297) = ( 0.2954545 0.2954545 0.1658511), wk = 0.0026316 k( 298) = ( 0.3030303 0.3030303 0.1518262), wk = 0.0026316 k( 299) = ( 0.3106061 0.3106061 0.1378014), wk = 0.0026316 k( 300) = ( 0.3181818 0.3181818 0.1237766), wk = 0.0026316 k( 301) = ( 0.3257576 0.3257576 0.1097518), wk = 0.0026316 k( 302) = ( 0.3333333 0.3333333 0.0957269), wk = 0.0026316 k( 303) = ( 0.3409091 0.3409091 0.0817021), wk = 0.0026316 k( 304) = ( 0.3484849 0.3484849 0.0676773), wk = 0.0026316 k( 305) = ( 0.3560606 0.3560606 0.0536525), wk = 0.0026316 k( 306) = ( 0.3636364 0.3636364 0.0396277), wk = 0.0026316 k( 307) = ( 0.3712121 0.3712121 0.0256028), wk = 0.0026316 k( 308) = ( 0.3787879 0.3787879 0.0115780), wk = 0.0026316 k( 309) = ( 0.3863636 0.3863636 -0.0024468), wk = 0.0026316 k( 310) = ( 0.3939394 0.3939394 -0.0164716), wk = 0.0026316 k( 311) = ( 0.4015151 0.4015152 -0.0304965), wk = 0.0026316 k( 312) = ( 0.4090909 0.4090909 -0.0445213), wk = 0.0026316 k( 313) = ( 0.4166667 0.4166667 -0.0585461), wk = 0.0026316 k( 314) = ( 0.4242424 0.4242424 -0.0725709), wk = 0.0026316 k( 315) = ( 0.4318182 0.4318182 -0.0865958), wk = 0.0026316 k( 316) = ( 0.4393939 0.4393939 -0.1006206), wk = 0.0026316 k( 317) = ( 0.4469697 0.4469697 -0.1146454), wk = 0.0026316 k( 318) = ( 0.4545455 0.4545455 -0.1286702), wk = 0.0026316 k( 319) = ( 0.4621212 0.4621212 -0.1426951), wk = 0.0026316 k( 320) = ( 0.4696970 0.4696970 -0.1567199), wk = 0.0026316 k( 321) = ( 0.4772727 0.4772727 -0.1707447), wk = 0.0026316 k( 322) = ( 0.4848485 0.4848485 -0.1847695), wk = 0.0026316 k( 323) = ( 0.4924242 0.4924242 -0.1987943), wk = 0.0026316 k( 324) = ( 0.5000000 0.5000000 -0.2128192), wk = 0.0026316 k( 325) = ( 0.5000000 0.5000000 -0.2128192), wk = 0.0026316 k( 326) = ( 0.5000000 0.5000000 -0.2223919), wk = 0.0026316 k( 327) = ( 0.5000000 0.5000000 -0.2319646), wk = 0.0026316 k( 328) = ( 0.5000000 0.5000000 -0.2415373), wk = 0.0026316 k( 329) = ( 0.5000000 0.5000000 -0.2511100), wk = 0.0026316 k( 330) = ( 0.5000000 0.5000000 -0.2606826), wk = 0.0026316 k( 331) = ( 0.5000000 0.5000000 -0.2702553), wk = 0.0026316 k( 332) = ( 0.5000000 0.5000000 -0.2798280), wk = 0.0026316 k( 333) = ( 0.5000000 0.5000000 -0.2894007), wk = 0.0026316 k( 334) = ( 0.5000000 0.5000000 -0.2989734), wk = 0.0026316 k( 335) = ( 0.5000000 0.5000000 -0.3085461), wk = 0.0026316 k( 336) = ( 0.5000000 0.5000000 -0.3181188), wk = 0.0026316 k( 337) = ( 0.5000000 0.5000000 -0.3276915), wk = 0.0026316 k( 338) = ( 0.5000000 0.5000000 -0.3372642), wk = 0.0026316 k( 339) = ( 0.5000000 0.5000000 -0.3468369), wk = 0.0026316 k( 340) = ( 0.5000000 0.5000000 -0.3564096), wk = 0.0026316 k( 341) = ( 0.5000000 0.5000000 -0.3659823), wk = 0.0026316 k( 342) = ( 0.5000000 0.5000000 -0.3755550), wk = 0.0026316 k( 343) = ( 0.5000000 0.5000000 -0.3851277), wk = 0.0026316 k( 344) = ( 0.5000000 0.5000000 -0.3947004), wk = 0.0026316 k( 345) = ( 0.5000000 0.5000000 -0.4042731), wk = 0.0026316 k( 346) = ( 0.5000000 0.5000000 -0.4138458), wk = 0.0026316 k( 347) = ( 0.5000000 0.5000000 -0.4234184), wk = 0.0026316 k( 348) = ( 0.5000000 0.5000000 -0.4329911), wk = 0.0026316 k( 349) = ( 0.5000000 0.5000000 -0.4425638), wk = 0.0026316 k( 350) = ( 0.5000000 0.5000000 -0.4521365), wk = 0.0026316 k( 351) = ( 0.5000000 0.5000000 -0.4617092), wk = 0.0026316 k( 352) = ( 0.5000000 0.5000000 -0.4712819), wk = 0.0026316 k( 353) = ( 0.5000000 0.5000000 -0.4808546), wk = 0.0026316 k( 354) = ( 0.5000000 0.5000000 -0.4904273), 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: 41673 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 18331 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 114, 40) NL pseudopotentials 0.09 Mb ( 57, 104) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 868) G-vector shells 0.00 Mb ( 413) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.28 Mb ( 114, 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 43.5 secs Computing kpt #: 2 total cpu time spent up to now is 44.6 secs Computing kpt #: 3 total cpu time spent up to now is 45.7 secs Computing kpt #: 4 total cpu time spent up to now is 46.7 secs Computing kpt #: 5 total cpu time spent up to now is 47.8 secs Computing kpt #: 6 total cpu time spent up to now is 48.8 secs Computing kpt #: 7 total cpu time spent up to now is 49.9 secs Computing kpt #: 8 total cpu time spent up to now is 51.0 secs Computing kpt #: 9 total cpu time spent up to now is 52.1 secs Computing kpt #: 10 total cpu time spent up to now is 53.2 secs Computing kpt #: 11 total cpu time spent up to now is 54.5 secs Computing kpt #: 12 total cpu time spent up to now is 55.9 secs Computing kpt #: 13 total cpu time spent up to now is 57.1 secs Computing kpt #: 14 total cpu time spent up to now is 58.2 secs Computing kpt #: 15 total cpu time spent up to now is 59.4 secs Computing kpt #: 16 total cpu time spent up to now is 60.5 secs Computing kpt #: 17 total cpu time spent up to now is 61.6 secs Computing kpt #: 18 total cpu time spent up to now is 62.7 secs Computing kpt #: 19 total cpu time spent up to now is 63.9 secs Computing kpt #: 20 total cpu time spent up to now is 65.1 secs Computing kpt #: 21 total cpu time spent up to now is 66.3 secs Computing kpt #: 22 total cpu time spent up to now is 67.4 secs Computing kpt #: 23 total cpu time spent up to now is 68.5 secs Computing kpt #: 24 total cpu time spent up to now is 69.8 secs Computing kpt #: 25 total cpu time spent up to now is 71.0 secs Computing kpt #: 26 total cpu time spent up to now is 72.1 secs Computing kpt #: 27 total cpu time spent up to now is 73.3 secs Computing kpt #: 28 total cpu time spent up to now is 74.8 secs Computing kpt #: 29 total cpu time spent up to now is 76.0 secs Computing kpt #: 30 total cpu time spent up to now is 77.1 secs Computing kpt #: 31 total cpu time spent up to now is 78.3 secs Computing kpt #: 32 total cpu time spent up to now is 79.4 secs Computing kpt #: 33 total cpu time spent up to now is 80.6 secs Computing kpt #: 34 total cpu time spent up to now is 81.8 secs Computing kpt #: 35 total cpu time spent up to now is 83.0 secs Computing kpt #: 36 total cpu time spent up to now is 84.2 secs Computing kpt #: 37 total cpu time spent up to now is 85.3 secs Computing kpt #: 38 total cpu time spent up to now is 86.5 secs Computing kpt #: 39 total cpu time spent up to now is 87.6 secs Computing kpt #: 40 total cpu time spent up to now is 88.7 secs Computing kpt #: 41 total cpu time spent up to now is 89.9 secs Computing kpt #: 42 total cpu time spent up to now is 91.0 secs Computing kpt #: 43 total cpu time spent up to now is 92.3 secs Computing kpt #: 44 total cpu time spent up to now is 93.5 secs Computing kpt #: 45 total cpu time spent up to now is 94.7 secs Computing kpt #: 46 total cpu time spent up to now is 96.4 secs Computing kpt #: 47 total cpu time spent up to now is 97.7 secs Computing kpt #: 48 total cpu time spent up to now is 99.2 secs Computing kpt #: 49 total cpu time spent up to now is 100.8 secs Computing kpt #: 50 total cpu time spent up to now is 102.2 secs Computing kpt #: 51 total cpu time spent up to now is 103.3 secs Computing kpt #: 52 total cpu time spent up to now is 104.5 secs Computing kpt #: 53 total cpu time spent up to now is 105.6 secs Computing kpt #: 54 total cpu time spent up to now is 106.8 secs Computing kpt #: 55 total cpu time spent up to now is 108.1 secs Computing kpt #: 56 total cpu time spent up to now is 109.3 secs Computing kpt #: 57 total cpu time spent up to now is 110.5 secs Computing kpt #: 58 total cpu time spent up to now is 111.8 secs Computing kpt #: 59 total cpu time spent up to now is 112.9 secs Computing kpt #: 60 total cpu time spent up to now is 114.3 secs Computing kpt #: 61 total cpu time spent up to now is 115.5 secs Computing kpt #: 62 total cpu time spent up to now is 116.9 secs Computing kpt #: 63 total cpu time spent up to now is 118.1 secs Computing kpt #: 64 total cpu time spent up to now is 119.4 secs Computing kpt #: 65 total cpu time spent up to now is 120.6 secs Computing kpt #: 66 total cpu time spent up to now is 121.9 secs Computing kpt #: 67 total cpu time spent up to now is 123.1 secs Computing kpt #: 68 total cpu time spent up to now is 124.2 secs Computing kpt #: 69 total cpu time spent up to now is 125.5 secs Computing kpt #: 70 total cpu time spent up to now is 126.9 secs Computing kpt #: 71 total cpu time spent up to now is 128.0 secs Computing kpt #: 72 total cpu time spent up to now is 129.1 secs Computing kpt #: 73 total cpu time spent up to now is 130.2 secs Computing kpt #: 74 total cpu time spent up to now is 132.3 secs Computing kpt #: 75 total cpu time spent up to now is 133.9 secs Computing kpt #: 76 total cpu time spent up to now is 135.2 secs Computing kpt #: 77 total cpu time spent up to now is 136.2 secs Computing kpt #: 78 total cpu time spent up to now is 137.3 secs Computing kpt #: 79 total cpu time spent up to now is 138.5 secs Computing kpt #: 80 total cpu time spent up to now is 139.7 secs Computing kpt #: 81 total cpu time spent up to now is 140.8 secs Computing kpt #: 82 total cpu time spent up to now is 142.1 secs Computing kpt #: 83 total cpu time spent up to now is 143.8 secs Computing kpt #: 84 total cpu time spent up to now is 145.0 secs Computing kpt #: 85 total cpu time spent up to now is 146.5 secs Computing kpt #: 86 total cpu time spent up to now is 147.7 secs Computing kpt #: 87 total cpu time spent up to now is 148.9 secs Computing kpt #: 88 total cpu time spent up to now is 149.9 secs Computing kpt #: 89 total cpu time spent up to now is 150.9 secs Computing kpt #: 90 total cpu time spent up to now is 151.9 secs Computing kpt #: 91 total cpu time spent up to now is 153.0 secs Computing kpt #: 92 total cpu time spent up to now is 154.2 secs Computing kpt #: 93 total cpu time spent up to now is 155.3 secs Computing kpt #: 94 total cpu time spent up to now is 156.4 secs Computing kpt #: 95 total cpu time spent up to now is 157.6 secs Computing kpt #: 96 total cpu time spent up to now is 158.7 secs Computing kpt #: 97 total cpu time spent up to now is 160.1 secs Computing kpt #: 98 total cpu time spent up to now is 161.4 secs Computing kpt #: 99 total cpu time spent up to now is 162.5 secs Computing kpt #: 100 total cpu time spent up to now is 163.5 secs Computing kpt #: 101 total cpu time spent up to now is 164.6 secs Computing kpt #: 102 total cpu time spent up to now is 165.6 secs Computing kpt #: 103 total cpu time spent up to now is 166.7 secs Computing kpt #: 104 total cpu time spent up to now is 167.7 secs Computing kpt #: 105 total cpu time spent up to now is 168.7 secs Computing kpt #: 106 total cpu time spent up to now is 169.8 secs Computing kpt #: 107 total cpu time spent up to now is 171.0 secs Computing kpt #: 108 total cpu time spent up to now is 172.1 secs Computing kpt #: 109 total cpu time spent up to now is 173.2 secs Computing kpt #: 110 total cpu time spent up to now is 174.7 secs Computing kpt #: 111 total cpu time spent up to now is 175.9 secs Computing kpt #: 112 total cpu time spent up to 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195.0 secs Computing kpt #: 128 total cpu time spent up to now is 196.1 secs Computing kpt #: 129 total cpu time spent up to now is 197.2 secs Computing kpt #: 130 total cpu time spent up to now is 198.3 secs Computing kpt #: 131 total cpu time spent up to now is 199.6 secs Computing kpt #: 132 total cpu time spent up to now is 200.8 secs Computing kpt #: 133 total cpu time spent up to now is 202.4 secs Computing kpt #: 134 total cpu time spent up to now is 203.5 secs Computing kpt #: 135 total cpu time spent up to now is 204.6 secs Computing kpt #: 136 total cpu time spent up to now is 205.8 secs Computing kpt #: 137 total cpu time spent up to now is 206.9 secs Computing kpt #: 138 total cpu time spent up to now is 208.1 secs Computing kpt #: 139 total cpu time spent up to now is 209.2 secs Computing kpt #: 140 total cpu time spent up to now is 210.4 secs Computing kpt #: 141 total cpu time spent up to now is 211.5 secs Computing kpt #: 142 total cpu time spent up to now is 212.6 secs Computing kpt #: 143 total cpu time spent up to now is 213.7 secs Computing kpt #: 144 total cpu time spent up to now is 214.9 secs Computing kpt #: 145 total cpu time spent up to now is 216.0 secs Computing kpt #: 146 total cpu time spent up to now is 217.2 secs Computing kpt #: 147 total cpu time spent up to now is 218.4 secs Computing kpt #: 148 total cpu time spent up to now is 219.4 secs Computing kpt #: 149 total cpu time spent up to now is 220.4 secs Computing kpt #: 150 total cpu time spent up to now is 221.5 secs Computing kpt #: 151 total cpu time spent up to now is 222.6 secs Computing kpt #: 152 total cpu time spent up to now is 223.6 secs Computing kpt #: 153 total cpu time spent up to now is 224.6 secs Computing kpt #: 154 total cpu time spent up to now is 225.6 secs Computing kpt #: 155 total cpu time spent up to now is 226.7 secs Computing kpt #: 156 total cpu time spent up to now is 227.9 secs Computing kpt #: 157 total cpu time spent up to now is 229.1 secs Computing kpt #: 158 total cpu time spent up to now is 230.3 secs Computing kpt #: 159 total cpu time spent up to now is 231.6 secs Computing kpt #: 160 total cpu time spent up to now is 232.6 secs Computing kpt #: 161 total cpu time spent up to now is 233.6 secs Computing kpt #: 162 total cpu time spent up to now is 234.6 secs Computing kpt #: 163 total cpu time spent up to now is 235.6 secs Computing kpt #: 164 total cpu time spent up to now is 236.7 secs Computing kpt #: 165 total cpu time spent up to now is 237.8 secs Computing kpt #: 166 total cpu time spent up to now is 239.0 secs Computing kpt #: 167 total cpu time spent up to now is 240.1 secs Computing kpt #: 168 total cpu time spent up to now is 241.2 secs Computing kpt #: 169 total cpu time spent up to now is 242.2 secs Computing kpt #: 170 total cpu time spent up to now is 243.2 secs Computing kpt #: 171 total cpu time spent up to now is 244.1 secs Computing kpt #: 172 total cpu time spent up to now is 245.3 secs Computing kpt #: 173 total cpu time spent up to now is 246.4 secs Computing kpt #: 174 total cpu time spent up to now is 247.5 secs Computing kpt #: 175 total cpu time spent up to now is 248.6 secs Computing kpt #: 176 total cpu time spent up to now is 249.6 secs Computing kpt #: 177 total cpu time spent up to now is 250.6 secs Computing kpt #: 178 total cpu time spent up to now is 251.7 secs Computing kpt #: 179 total cpu time spent up to now is 252.7 secs Computing kpt #: 180 total cpu time spent up to now is 253.8 secs Computing kpt #: 181 total cpu time spent up to now is 254.8 secs Computing kpt #: 182 total cpu time spent up to now is 255.8 secs Computing kpt #: 183 total cpu time spent up to now is 257.0 secs Computing kpt #: 184 total cpu time spent up to now is 258.0 secs Computing kpt #: 185 total cpu time spent up to now is 258.9 secs Computing kpt #: 186 total cpu time spent up to now is 259.9 secs Computing kpt #: 187 total cpu time spent up to now is 260.9 secs Computing kpt #: 188 total cpu time spent up to now is 262.0 secs Computing kpt #: 189 total cpu time spent up to now is 263.0 secs Computing kpt #: 190 total cpu time spent up to now is 264.2 secs Computing kpt #: 191 total cpu time spent up to now is 265.4 secs Computing kpt #: 192 total cpu time spent up to now is 266.3 secs Computing kpt #: 193 total cpu time spent up to now is 267.2 secs Computing kpt #: 194 total cpu time spent up to now is 268.1 secs Computing kpt #: 195 total cpu time spent up to now is 269.1 secs Computing kpt #: 196 total cpu time spent up to now is 270.1 secs Computing kpt #: 197 total cpu time spent up to now is 271.0 secs Computing kpt #: 198 total cpu time spent up to now is 271.9 secs Computing kpt #: 199 total cpu time spent up to now is 272.7 secs Computing kpt #: 200 total cpu time spent up to now is 273.6 secs Computing kpt #: 201 total cpu time spent up to now is 274.7 secs Computing kpt #: 202 total cpu time spent up to now is 275.7 secs Computing kpt #: 203 total cpu time spent up to now is 276.6 secs Computing kpt #: 204 total cpu time spent up to now is 277.5 secs Computing kpt #: 205 total cpu time spent up to now is 278.4 secs Computing kpt #: 206 total cpu time spent up to now is 279.3 secs Computing kpt #: 207 total cpu time spent up to now is 280.2 secs Computing kpt #: 208 total cpu time spent up to now is 281.2 secs Computing kpt #: 209 total cpu time spent up to now is 282.2 secs Computing kpt #: 210 total cpu time spent up to now is 283.2 secs Computing kpt #: 211 total cpu time spent up to now is 284.2 secs Computing kpt #: 212 total cpu time spent up to now is 285.2 secs Computing kpt #: 213 total cpu time spent up to now is 286.3 secs Computing kpt #: 214 total cpu time spent up to now is 287.3 secs Computing kpt #: 215 total cpu time spent up to now is 288.4 secs Computing kpt #: 216 total cpu time spent up to now is 289.6 secs Computing kpt #: 217 total cpu time spent up to now is 290.5 secs Computing kpt #: 218 total cpu time spent up to now is 291.6 secs Computing kpt #: 219 total cpu time spent up to now is 292.7 secs Computing kpt #: 220 total cpu time spent up to now is 293.6 secs Computing kpt #: 221 total cpu time spent up to now is 294.7 secs Computing kpt #: 222 total cpu time spent up to now is 295.8 secs Computing kpt #: 223 total cpu time spent up to now is 296.8 secs Computing kpt #: 224 total cpu time spent up to now is 297.9 secs Computing kpt #: 225 total cpu time spent up to now is 299.0 secs Computing kpt #: 226 total cpu time spent up to now is 300.1 secs Computing kpt #: 227 total cpu time spent up to now is 301.2 secs Computing kpt #: 228 total cpu time spent up to now is 302.3 secs Computing kpt #: 229 total cpu time spent up to now is 303.3 secs Computing kpt #: 230 total cpu time spent up to now is 304.4 secs Computing kpt #: 231 total cpu time spent up to now is 305.4 secs Computing kpt #: 232 total cpu time spent up to now is 306.5 secs Computing kpt #: 233 total cpu time spent up to now is 307.6 secs Computing kpt #: 234 total cpu time spent up to now is 308.7 secs Computing kpt #: 235 total cpu time spent up to now is 310.0 secs Computing kpt #: 236 total cpu time spent up to now is 311.1 secs Computing kpt #: 237 total cpu time spent up to now is 312.2 secs Computing kpt #: 238 total cpu time spent up to now is 313.5 secs Computing kpt #: 239 total cpu time spent up to now is 314.6 secs Computing kpt #: 240 total cpu time spent up to now is 315.7 secs Computing kpt #: 241 total cpu time spent up to now is 316.9 secs Computing kpt #: 242 total cpu time spent up to now is 318.0 secs Computing kpt #: 243 total cpu time spent up to now is 319.1 secs Computing kpt #: 244 total cpu time spent up to now is 320.2 secs Computing kpt #: 245 total cpu time spent up to now is 321.3 secs Computing kpt #: 246 total cpu time spent up to now is 322.5 secs Computing kpt #: 247 total cpu time spent up to now is 323.6 secs Computing kpt #: 248 total cpu time spent up to now is 324.7 secs Computing kpt #: 249 total cpu time spent up to now is 325.8 secs Computing kpt #: 250 total cpu time spent up to now is 326.9 secs Computing kpt #: 251 total cpu time spent up to now is 328.0 secs Computing kpt #: 252 total cpu time spent up to now is 329.3 secs Computing kpt #: 253 total cpu time spent up to now is 330.4 secs Computing kpt #: 254 total cpu time spent up to now is 331.5 secs Computing kpt #: 255 total cpu time spent up to now is 332.6 secs Computing kpt #: 256 total cpu time spent up to now is 333.7 secs Computing kpt #: 257 total cpu time spent up to now is 334.8 secs Computing kpt #: 258 total cpu time spent up to now is 336.0 secs Computing kpt #: 259 total cpu time spent up to now is 337.2 secs Computing kpt #: 260 total cpu time spent up to now is 338.3 secs Computing kpt #: 261 total cpu time spent up to now is 339.3 secs Computing kpt #: 262 total cpu time spent up to now is 340.4 secs Computing kpt #: 263 total cpu time spent up to now is 341.7 secs Computing kpt #: 264 total cpu time spent up to now is 342.8 secs Computing kpt #: 265 total cpu time spent up to now is 343.9 secs Computing kpt #: 266 total cpu time spent up to now is 345.0 secs Computing kpt #: 267 total cpu time spent up to now is 346.1 secs Computing kpt #: 268 total cpu time spent up to now is 347.3 secs Computing kpt #: 269 total cpu time spent up to now is 348.4 secs Computing kpt #: 270 total cpu time spent up to now is 349.5 secs Computing kpt #: 271 total cpu time spent up to now is 350.5 secs Computing kpt #: 272 total cpu time spent up to now is 351.6 secs Computing kpt #: 273 total cpu time spent up to now is 352.7 secs Computing kpt #: 274 total cpu time spent up to now is 353.9 secs Computing kpt #: 275 total cpu time spent up to now is 355.0 secs Computing kpt #: 276 total cpu time spent up to now is 356.1 secs Computing kpt #: 277 total cpu time spent up to now is 357.1 secs Computing kpt #: 278 total cpu time spent up to now is 358.2 secs Computing kpt #: 279 total cpu time spent up to now is 359.4 secs Computing kpt #: 280 total cpu time spent up to now is 360.4 secs Computing kpt #: 281 total cpu time spent up to now is 361.5 secs Computing kpt #: 282 total cpu time spent up to now is 362.4 secs Computing kpt #: 283 total cpu time spent up to now is 363.5 secs Computing kpt #: 284 total cpu time spent up to now is 364.5 secs Computing kpt #: 285 total cpu time spent up to now is 365.6 secs Computing kpt #: 286 total cpu time spent up to now is 366.6 secs Computing kpt #: 287 total cpu time spent up to now is 367.6 secs Computing kpt #: 288 total cpu time spent up to now is 368.7 secs Computing kpt #: 289 total cpu time spent up to now is 369.7 secs Computing kpt #: 290 total cpu time spent up to now is 370.9 secs Computing kpt #: 291 total cpu time spent up to now is 372.0 secs Computing kpt #: 292 total cpu time spent up to now is 373.1 secs Computing kpt #: 293 total cpu time spent up to now is 374.1 secs Computing kpt #: 294 total cpu time spent up to now is 375.2 secs Computing kpt #: 295 total cpu time spent up to now is 376.2 secs Computing kpt #: 296 total cpu time spent up to now is 377.3 secs Computing kpt #: 297 total cpu time spent up to now is 378.4 secs Computing kpt #: 298 total cpu time spent up to now is 379.4 secs Computing kpt #: 299 total cpu time spent up to now is 380.4 secs Computing kpt #: 300 total cpu time spent up to now is 381.4 secs Computing kpt #: 301 total cpu time spent up to now is 382.5 secs Computing kpt #: 302 total cpu time spent up to now is 383.6 secs Computing kpt #: 303 total cpu time spent up to now is 384.7 secs Computing kpt #: 304 total cpu time spent up to now is 385.7 secs Computing kpt #: 305 total cpu time spent up to now is 386.8 secs Computing kpt #: 306 total cpu time spent up to now is 387.8 secs Computing kpt #: 307 total cpu time spent up to now is 389.6 secs Computing kpt #: 308 total cpu time spent up to now is 390.8 secs Computing kpt #: 309 total cpu time spent up to now is 391.9 secs Computing kpt #: 310 total cpu time spent up to now is 393.3 secs Computing kpt #: 311 total cpu time spent up to now is 394.5 secs Computing kpt #: 312 total cpu time spent up to now is 395.6 secs Computing kpt #: 313 total cpu time spent up to now is 396.7 secs Computing kpt #: 314 total cpu time spent up to now is 397.7 secs Computing kpt #: 315 total cpu time spent up to now is 398.8 secs Computing kpt #: 316 total cpu time spent up to now is 399.9 secs Computing kpt #: 317 total cpu time spent up to now is 400.9 secs Computing kpt #: 318 total cpu time spent up to now is 402.0 secs Computing kpt #: 319 total cpu time spent up to now is 403.1 secs Computing kpt #: 320 total cpu time spent up to now is 404.2 secs Computing kpt #: 321 total cpu time spent up to now is 405.4 secs Computing kpt #: 322 total cpu time spent up to now is 407.1 secs Computing kpt #: 323 total cpu time spent up to now is 408.3 secs Computing kpt #: 324 total cpu time spent up to now is 409.4 secs Computing kpt #: 325 total cpu time spent up to now is 410.4 secs Computing kpt #: 326 total cpu time spent up to now is 411.5 secs Computing kpt #: 327 total cpu time spent up to now is 412.6 secs Computing kpt #: 328 total cpu time spent up to now is 413.8 secs Computing kpt #: 329 total cpu time spent up to now is 414.8 secs Computing kpt #: 330 total cpu time spent up to now is 415.8 secs Computing kpt #: 331 total cpu time spent up to now is 416.8 secs Computing kpt #: 332 total cpu time spent up to now is 417.8 secs Computing kpt #: 333 total cpu time spent up to now is 418.8 secs Computing kpt #: 334 total cpu time spent up to now is 419.9 secs Computing kpt #: 335 total cpu time spent up to now is 420.8 secs Computing kpt #: 336 total cpu time spent up to now is 421.7 secs Computing kpt #: 337 total cpu time spent up to now is 422.7 secs Computing kpt #: 338 total cpu time spent up to now is 423.7 secs Computing kpt #: 339 total cpu time spent up to now is 424.7 secs Computing kpt #: 340 total cpu time spent up to now is 425.7 secs Computing kpt #: 341 total cpu time spent up to now is 426.7 secs Computing kpt #: 342 total cpu time spent up to now is 427.6 secs Computing kpt #: 343 total cpu time spent up to now is 428.5 secs Computing kpt #: 344 total cpu time spent up to now is 429.4 secs Computing kpt #: 345 total cpu time spent up to now is 430.5 secs Computing kpt #: 346 total cpu time spent up to now is 431.5 secs Computing kpt #: 347 total cpu time spent up to now is 432.5 secs Computing kpt #: 348 total cpu time spent up to now is 433.6 secs Computing kpt #: 349 total cpu time spent up to now is 435.1 secs Computing kpt #: 350 total cpu time spent up to now is 436.6 secs Computing kpt #: 351 total cpu time spent up to now is 438.0 secs Computing kpt #: 352 total cpu time spent up to now is 439.5 secs Computing kpt #: 353 total cpu time spent up to now is 440.4 secs Computing kpt #: 354 total cpu time spent up to now is 441.3 secs Computing kpt #: 355 total cpu time spent up to now is 442.3 secs Computing kpt #: 356 total cpu time spent up to now is 443.4 secs Computing kpt #: 357 total cpu time spent up to now is 444.6 secs Computing kpt #: 358 total cpu time spent up to now is 445.7 secs Computing kpt #: 359 total cpu time spent up to now is 446.8 secs Computing kpt #: 360 total cpu time spent up to now is 448.0 secs Computing kpt #: 361 total cpu time spent up to now is 449.1 secs Computing kpt #: 362 total cpu time spent up to now is 450.2 secs Computing kpt #: 363 total cpu time spent up to now is 451.4 secs Computing kpt #: 364 total cpu time spent up to now is 452.5 secs Computing kpt #: 365 total cpu time spent up to now is 453.5 secs Computing kpt #: 366 total cpu time spent up to now is 454.7 secs Computing kpt #: 367 total cpu time spent up to now is 455.8 secs Computing kpt #: 368 total cpu time spent up to now is 456.9 secs Computing kpt #: 369 total cpu time spent up to now is 458.0 secs Computing kpt #: 370 total cpu time spent up to now is 459.1 secs Computing kpt #: 371 total cpu time spent up to now is 460.3 secs Computing kpt #: 372 total cpu time spent up to now is 461.4 secs Computing kpt #: 373 total cpu time spent up to now is 462.5 secs Computing kpt #: 374 total cpu time spent up to now is 463.6 secs Computing kpt #: 375 total cpu time spent up to now is 464.6 secs Computing kpt #: 376 total cpu time spent up to now is 465.6 secs Computing kpt #: 377 total cpu time spent up to now is 466.7 secs Computing kpt #: 378 total cpu time spent up to now is 467.8 secs Computing kpt #: 379 total cpu time spent up to now is 468.9 secs Computing kpt #: 380 total cpu time spent up to now is 469.9 secs ethr = 3.13E-11, avg # of iterations = 32.8 total cpu time spent up to now is 470.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2293 PWs) bands (ev): -18.2300 -18.2300 -14.8481 -14.8481 -14.8432 -14.8432 -14.6479 -14.6479 -7.9736 -7.9736 -4.1580 -4.1580 -4.1517 -4.1517 -3.4611 -3.4611 -0.2963 -0.2963 0.7180 0.7180 1.4003 1.4003 1.7941 1.7941 1.8174 1.8174 1.9823 1.9823 2.8138 2.8138 2.8230 2.8230 10.5256 10.5256 11.5420 11.5420 13.5868 13.5868 13.6155 13.6155 k = 0.0000 0.0000 0.0142 ( 2295 PWs) bands (ev): -18.2295 -18.2295 -14.8489 -14.8486 -14.8437 -14.8437 -14.6481 -14.6479 -7.9723 -7.9723 -4.1585 -4.1581 -4.1518 -4.1517 -3.4603 -3.4597 -0.2971 -0.2967 0.7185 0.7186 1.4003 1.4007 1.7933 1.7935 1.8166 1.8167 1.9812 1.9815 2.8138 2.8139 2.8228 2.8232 10.5281 10.5281 11.5430 11.5437 13.5858 13.5864 13.6146 13.6148 k = 0.0000 0.0000 0.0284 ( 2291 PWs) bands (ev): -18.2277 -18.2277 -14.8514 -14.8511 -14.8450 -14.8448 -14.6487 -14.6482 -7.9687 -7.9686 -4.1609 -4.1600 -4.1507 -4.1503 -3.4573 -3.4561 -0.2990 -0.2984 0.7201 0.7203 1.4007 1.4013 1.7909 1.7914 1.8146 1.8149 1.9783 1.9788 2.8138 2.8141 2.8228 2.8236 10.5356 10.5356 11.5468 11.5481 13.5832 13.5843 13.6125 13.6129 k = 0.0000 0.0000 0.0425 ( 2285 PWs) bands (ev): -18.2249 -18.2249 -14.8565 -14.8560 -14.8462 -14.8458 -14.6495 -14.6488 -7.9625 -7.9625 -4.1662 -4.1649 -4.1473 -4.1466 -3.4521 -3.4504 -0.3022 -0.3012 0.7228 0.7231 1.4012 1.4023 1.7866 1.7874 1.8118 1.8123 1.9735 1.9743 2.8140 2.8144 2.8229 2.8241 10.5480 10.5481 11.5533 11.5553 13.5786 13.5801 13.6094 13.6102 k = 0.0000 0.0000 0.0567 ( 2285 PWs) bands (ev): -18.2209 -18.2209 -14.8640 -14.8634 -14.8473 -14.8467 -14.6507 -14.6498 -7.9539 -7.9539 -4.1739 -4.1722 -4.1420 -4.1411 -3.4448 -3.4426 -0.3066 -0.3053 0.7266 0.7270 1.4018 1.4032 1.7799 1.7812 1.8087 1.8095 1.9670 1.9680 2.8143 2.8149 2.8233 2.8249 10.5653 10.5654 11.5625 11.5651 13.5715 13.5733 13.6061 13.6074 k = 0.0000 0.0000 0.0709 ( 2285 PWs) bands (ev): -18.2157 -18.2157 -14.8738 -14.8731 -14.8485 -14.8477 -14.6522 -14.6511 -7.9429 -7.9429 -4.1836 -4.1816 -4.1350 -4.1338 -3.4356 -3.4329 -0.3122 -0.3105 0.7314 0.7319 1.4021 1.4039 1.7706 1.7726 1.8058 1.8068 1.9589 1.9601 2.8146 2.8153 2.8238 2.8258 10.5874 10.5875 11.5742 11.5776 13.5615 13.5635 13.6029 13.6049 k = 0.0000 0.0000 0.0851 ( 2285 PWs) bands (ev): -18.2095 -18.2095 -14.8858 -14.8850 -14.8498 -14.8488 -14.6540 -14.6527 -7.9296 -7.9295 -4.1954 -4.1931 -4.1264 -4.1249 -3.4246 -3.4213 -0.3189 -0.3169 0.7374 0.7380 1.4018 1.4041 1.7590 1.7619 1.8031 1.8043 1.9492 1.9508 2.8149 2.8159 2.8246 2.8270 10.6142 10.6143 11.5886 11.5926 13.5486 13.5507 13.6003 13.6030 k = 0.0000 0.0000 0.0993 ( 2285 PWs) bands (ev): -18.2021 -18.2021 -14.8998 -14.8989 -14.8513 -14.8501 -14.6561 -14.6546 -7.9138 -7.9138 -4.2088 -4.2063 -4.1161 -4.1144 -3.4119 -3.4082 -0.3268 -0.3245 0.7445 0.7452 1.4004 1.4031 1.7454 1.7493 1.8007 1.8019 1.9382 1.9403 2.8153 2.8165 2.8257 2.8284 10.6455 10.6457 11.6053 11.6100 13.5329 13.5352 13.5981 13.6016 k = 0.0000 0.0000 0.1134 ( 2285 PWs) bands (ev): -18.1935 -18.1935 -14.9158 -14.9149 -14.8530 -14.8516 -14.6586 -14.6569 -7.8958 -7.8957 -4.2239 -4.2212 -4.1043 -4.1023 -3.3976 -3.3935 -0.3358 -0.3332 0.7526 0.7534 1.3973 1.4005 1.7301 1.7354 1.7983 1.7996 1.9263 1.9290 2.8157 2.8171 2.8271 2.8301 10.6812 10.6813 11.6243 11.6298 13.5147 13.5172 13.5964 13.6007 k = 0.0000 0.0000 0.1276 ( 2289 PWs) bands (ev): -18.1839 -18.1839 -14.9338 -14.9328 -14.8548 -14.8533 -14.6615 -14.6596 -7.8755 -7.8754 -4.2405 -4.2375 -4.0910 -4.0887 -3.3820 -3.3775 -0.3459 -0.3430 0.7619 0.7628 1.3919 1.3957 1.7136 1.7203 1.7957 1.7973 1.9139 1.9175 2.8162 2.8178 2.8288 2.8322 10.7210 10.7212 11.6456 11.6517 13.4942 13.4969 13.5953 13.6003 k = 0.0000 0.0000 0.1418 ( 2297 PWs) bands (ev): -18.1731 -18.1731 -14.9536 -14.9526 -14.8568 -14.8551 -14.6647 -14.6626 -7.8530 -7.8529 -4.2585 -4.2553 -4.0761 -4.0736 -3.3651 -3.3603 -0.3571 -0.3539 0.7722 0.7732 1.3835 1.3878 1.6962 1.7044 1.7926 1.7953 1.9017 1.9064 2.8167 2.8185 2.8309 2.8345 10.7648 10.7651 11.6689 11.6757 13.4716 13.4745 13.5947 13.6005 k = 0.0000 0.0000 0.1560 ( 2293 PWs) bands (ev): -18.1613 -18.1612 -14.9753 -14.9743 -14.8590 -14.8571 -14.6682 -14.6660 -7.8283 -7.8282 -4.2777 -4.2744 -4.0598 -4.0571 -3.3472 -3.3419 -0.3693 -0.3658 0.7835 0.7846 1.3715 1.3763 1.6780 1.6877 1.7887 1.7932 1.8907 1.8968 2.8172 2.8193 2.8334 2.8371 10.8124 10.8127 11.6940 11.7016 13.4473 13.4503 13.5949 13.6015 k = 0.0000 0.0000 0.1702 ( 2295 PWs) bands (ev): -18.1483 -18.1483 -14.9987 -14.9977 -14.8613 -14.8593 -14.6721 -14.6697 -7.8015 -7.8014 -4.2980 -4.2946 -4.0421 -4.0391 -3.3282 -3.3227 -0.3825 -0.3786 0.7959 0.7970 1.3556 1.3607 1.6589 1.6701 1.7836 1.7905 1.8820 1.8898 2.8178 2.8200 2.8361 2.8401 10.8635 10.8638 11.7210 11.7293 13.4212 13.4243 13.5960 13.6033 k = 0.0000 0.0000 0.1843 ( 2295 PWs) bands (ev): -18.1343 -18.1342 -15.0238 -15.0228 -14.8638 -14.8616 -14.6763 -14.6738 -7.7727 -7.7726 -4.3194 -4.3159 -4.0230 -4.0198 -3.3084 -3.3025 -0.3965 -0.3923 0.8092 0.8104 1.3354 1.3407 1.6389 1.6512 1.7771 1.7866 1.8771 1.8865 2.8184 2.8208 2.8392 2.8433 10.9179 10.9182 11.7494 11.7585 13.3937 13.3969 13.5980 13.6061 k = 0.0000 0.0000 0.1985 ( 2293 PWs) bands (ev): -18.1191 -18.1191 -15.0505 -15.0496 -14.8664 -14.8640 -14.6808 -14.6781 -7.7419 -7.7418 -4.3417 -4.3382 -4.0026 -3.9991 -3.2878 -3.2817 -0.4113 -0.4068 0.8234 0.8247 1.3110 1.3164 1.6174 1.6304 1.7694 1.7810 1.8769 1.8876 2.8189 2.8216 2.8427 2.8469 10.9752 10.9756 11.7793 11.7892 13.3649 13.3682 13.6011 13.6101 k = 0.0000 0.0000 0.2127 ( 2295 PWs) bands (ev): -18.1029 -18.1029 -15.0788 -15.0779 -14.8690 -14.8665 -14.6857 -14.6828 -7.7092 -7.7091 -4.3650 -4.3614 -3.9808 -3.9771 -3.2667 -3.2603 -0.4269 -0.4221 0.8384 0.8398 1.2826 1.2878 1.5941 1.6074 1.7608 1.7736 1.8817 1.8930 2.8194 2.8223 2.8463 2.8508 11.0353 11.0358 11.8104 11.8210 13.3350 13.3384 13.6055 13.6153 k = 0.0000 0.0000 0.2269 ( 2295 PWs) bands (ev): -18.0857 -18.0856 -15.1086 -15.1077 -14.8718 -14.8692 -14.6908 -14.6878 -7.6747 -7.6745 -4.3891 -4.3855 -3.9579 -3.9539 -3.2450 -3.2383 -0.4430 -0.4380 0.8542 0.8557 1.2506 1.2554 1.5688 1.5819 1.7518 1.7651 1.8911 1.9026 2.8198 2.8230 2.8503 2.8549 11.0978 11.0983 11.8425 11.8539 13.3043 13.3077 13.6113 13.6219 k = 0.0000 0.0000 0.2411 ( 2291 PWs) bands (ev): -18.0674 -18.0673 -15.1399 -15.1390 -14.8747 -14.8719 -14.6962 -14.6930 -7.6384 -7.6382 -4.4140 -4.4103 -3.9337 -3.9295 -3.2229 -3.2160 -0.4598 -0.4544 0.8705 0.8721 1.2153 1.2197 1.5414 1.5538 1.7430 1.7561 1.9045 1.9159 2.8201 2.8235 2.8545 2.8592 11.1624 11.1630 11.8755 11.8876 13.2728 13.2762 13.6186 13.6301 k = 0.0000 0.0000 0.2552 ( 2287 PWs) bands (ev): -18.0480 -18.0480 -15.1725 -15.1716 -14.8777 -14.8747 -14.7018 -14.6986 -7.6004 -7.6002 -4.4397 -4.4360 -3.9084 -3.9040 -3.2005 -3.1933 -0.4769 -0.4713 0.8874 0.8890 1.1773 1.1811 1.5117 1.5232 1.7345 1.7470 1.9212 1.9323 2.8203 2.8239 2.8590 2.8638 11.2288 11.2295 11.9091 11.9220 13.2408 13.2443 13.6276 13.6399 k = 0.0000 0.0000 0.2694 ( 2299 PWs) bands (ev): -18.0277 -18.0276 -15.2064 -15.2056 -14.8807 -14.8776 -14.7077 -14.7043 -7.5608 -7.5606 -4.4661 -4.4624 -3.8821 -3.8775 -3.1778 -3.1705 -0.4943 -0.4884 0.9045 0.9062 1.1370 1.1401 1.4800 1.4904 1.7264 1.7382 1.9405 1.9513 2.8203 2.8241 2.8637 2.8686 11.2966 11.2974 11.9433 11.9569 13.2085 13.2119 13.6383 13.6514 k = 0.0000 0.0000 0.2836 ( 2295 PWs) bands (ev): -18.0064 -18.0063 -15.2415 -15.2407 -14.8838 -14.8805 -14.7138 -14.7103 -7.5196 -7.5194 -4.4932 -4.4895 -3.8548 -3.8500 -3.1551 -3.1475 -0.5119 -0.5058 0.9218 0.9236 1.0948 1.0972 1.4464 1.4556 1.7189 1.7299 1.9622 1.9727 2.8200 2.8241 2.8685 2.8736 11.3655 11.3664 11.9779 11.9922 13.1760 13.1794 13.6507 13.6648 k = 0.0000 0.0000 0.2978 ( 2295 PWs) bands (ev): -17.9840 -17.9840 -15.2778 -15.2770 -14.8869 -14.8835 -14.7201 -14.7164 -7.4770 -7.4768 -4.5209 -4.5172 -3.8265 -3.8215 -3.1323 -3.1245 -0.5296 -0.5232 0.9389 0.9407 1.0512 1.0529 1.4112 1.4192 1.7120 1.7222 1.9857 1.9960 2.8195 2.8238 2.8735 2.8787 11.4352 11.4362 12.0128 12.0278 13.1436 13.1469 13.6650 13.6798 k = 0.0000 0.0000 0.3120 ( 2295 PWs) bands (ev): -17.9608 -17.9607 -15.3152 -15.3144 -14.8900 -14.8864 -14.7265 -14.7227 -7.4330 -7.4328 -4.5493 -4.5456 -3.7975 -3.7922 -3.1096 -3.1016 -0.5472 -0.5405 0.9550 0.9568 1.0070 1.0080 1.3745 1.3813 1.7059 1.7153 2.0107 2.0209 2.8187 2.8233 2.8786 2.8839 11.5051 11.5063 12.0480 12.0635 13.1113 13.1146 13.6810 13.6967 k = 0.0000 0.0000 0.3261 ( 2299 PWs) bands (ev): -17.9365 -17.9365 -15.3535 -15.3528 -14.8931 -14.8894 -14.7331 -14.7292 -7.3877 -7.3875 -4.5783 -4.5747 -3.7676 -3.7622 -3.0870 -3.0789 -0.5645 -0.5576 0.9539 0.9555 0.9775 0.9799 1.3368 1.3424 1.7007 1.7093 2.0370 2.0472 2.8175 2.8223 2.8838 2.8892 11.5750 11.5763 12.0833 12.0994 13.0794 13.0826 13.6987 13.7152 k = 0.0000 0.0000 0.3403 ( 2291 PWs) bands (ev): -17.9114 -17.9113 -15.3928 -15.3921 -14.8961 -14.8924 -14.7399 -14.7358 -7.3412 -7.3410 -4.6079 -4.6043 -3.7371 -3.7315 -3.0647 -3.0564 -0.5815 -0.5743 0.9103 0.9115 0.9898 0.9921 1.2981 1.3026 1.6966 1.7045 2.0643 2.0745 2.8160 2.8211 2.8890 2.8946 11.6445 11.6459 12.1187 12.1353 13.0481 13.0512 13.7180 13.7352 k = 0.0000 0.0000 0.3545 ( 2285 PWs) bands (ev): -17.8854 -17.8853 -15.4329 -15.4323 -14.8992 -14.8953 -14.7467 -14.7425 -7.2935 -7.2933 -4.6381 -4.6346 -3.7061 -3.7003 -3.0428 -3.0343 -0.5979 -0.5905 0.8628 0.8647 1.0036 1.0060 1.2589 1.2622 1.6939 1.7011 2.0924 2.1027 2.8141 2.8194 2.8943 2.8999 11.7130 11.7146 12.1543 12.1713 13.0175 13.0205 13.7387 13.7566 k = 0.0000 0.0000 0.3687 ( 2279 PWs) bands (ev): -17.8585 -17.8584 -15.4739 -15.4732 -14.9022 -14.8982 -14.7536 -14.7493 -7.2448 -7.2446 -4.6689 -4.6655 -3.6745 -3.6686 -3.0213 -3.0127 -0.6137 -0.6060 0.8146 0.8174 1.0160 1.0186 1.2194 1.2218 1.6927 1.6993 2.1210 2.1314 2.8117 2.8173 2.8995 2.9052 11.7802 11.7820 12.1901 12.2074 12.9878 12.9906 13.7606 13.7791 k = 0.0000 0.0000 0.3829 ( 2287 PWs) bands (ev): -17.8307 -17.8306 -15.5155 -15.5149 -14.9051 -14.9010 -14.7606 -14.7562 -7.1952 -7.1950 -4.7004 -4.6970 -3.6426 -3.6365 -3.0004 -2.9916 -0.6286 -0.6207 0.7662 0.7699 1.0260 1.0291 1.1799 1.1819 1.6933 1.6994 2.1500 2.1605 2.8089 2.8148 2.9046 2.9104 11.8455 11.8476 12.2261 12.2437 12.9590 12.9617 13.7833 13.8024 k = 0.0000 0.0000 0.3970 ( 2291 PWs) bands (ev): -17.8022 -17.8021 -15.5578 -15.5572 -14.9079 -14.9037 -14.7676 -14.7631 -7.1446 -7.1444 -4.7324 -4.7291 -3.6105 -3.6042 -2.9801 -2.9712 -0.6426 -0.6345 0.7178 0.7223 1.0325 1.0367 1.1410 1.1439 1.6961 1.7016 2.1792 2.1899 2.8057 2.8119 2.9096 2.9154 11.9087 11.9109 12.2624 12.2802 12.9314 12.9340 13.8065 13.8262 k = 0.0000 0.0000 0.4112 ( 2295 PWs) bands (ev): -17.7729 -17.7728 -15.6006 -15.6000 -14.9107 -14.9064 -14.7746 -14.7701 -7.0932 -7.0930 -4.7651 -4.7618 -3.5782 -3.5717 -2.9605 -2.9515 -0.6554 -0.6471 0.6694 0.6749 1.0330 1.0393 1.1049 1.1099 1.7011 1.7062 2.2083 2.2193 2.8020 2.8085 2.9144 2.9203 11.9692 11.9717 12.2992 12.3169 12.9051 12.9075 13.8298 13.8500 k = 0.0000 0.0000 0.4254 ( 2291 PWs) bands (ev): -17.7428 -17.7427 -15.6438 -15.6433 -14.9133 -14.9089 -14.7816 -14.7770 -7.0411 -7.0410 -4.7983 -4.7952 -3.5458 -3.5392 -2.9417 -2.9326 -0.6670 -0.6584 0.6212 0.6276 1.0217 1.0304 1.0785 1.0855 1.7086 1.7133 2.2372 2.2485 2.7978 2.8047 2.9190 2.9250 12.0266 12.0294 12.3364 12.3540 12.8803 12.8826 13.8527 13.8733 k = 0.0000 0.0000 0.4396 ( 2291 PWs) bands (ev): -17.7120 -17.7119 -15.6875 -15.6870 -14.9158 -14.9114 -14.7886 -14.7839 -6.9884 -6.9882 -4.8322 -4.8291 -3.5135 -3.5068 -2.9238 -2.9146 -0.6771 -0.6684 0.5733 0.5806 0.9960 1.0042 1.0677 1.0736 1.7187 1.7230 2.2657 2.2773 2.7933 2.8005 2.9234 2.9293 12.0808 12.0838 12.3740 12.3914 12.8571 12.8592 13.8747 13.8956 k = 0.0000 0.0000 0.4538 ( 2299 PWs) bands (ev): -17.6806 -17.6806 -15.7315 -15.7310 -14.9182 -14.9137 -14.7955 -14.7908 -6.9352 -6.9350 -4.8666 -4.8637 -3.4815 -3.4746 -2.9068 -2.8976 -0.6857 -0.6768 0.5255 0.5337 0.9630 0.9706 1.0628 1.0671 1.7314 1.7353 2.2936 2.3055 2.7884 2.7960 2.9275 2.9334 12.1314 12.1347 12.4120 12.4290 12.8356 12.8375 13.8953 13.9164 k = 0.0000 0.0000 0.4679 ( 2292 PWs) bands (ev): -17.6486 -17.6485 -15.7757 -15.7752 -14.9204 -14.9159 -14.8024 -14.7976 -6.8815 -6.8813 -4.9017 -4.8989 -3.4497 -3.4428 -2.8909 -2.8817 -0.6926 -0.6834 0.4780 0.4871 0.9284 0.9360 1.0577 1.0609 1.7466 1.7502 2.3206 2.3329 2.7833 2.7912 2.9312 2.9372 12.1784 12.1819 12.4501 12.4667 12.8160 12.8178 13.9138 13.9350 k = 0.0000 0.0000 0.4821 ( 2290 PWs) bands (ev): -17.6161 -17.6160 -15.8200 -15.8195 -14.9225 -14.9179 -14.8091 -14.8043 -6.8274 -6.8272 -4.9374 -4.9346 -3.4184 -3.4114 -2.8760 -2.8668 -0.6976 -0.6883 0.4307 0.4405 0.8943 0.9022 1.0508 1.0534 1.7642 1.7675 2.3465 2.3592 2.7780 2.7864 2.9346 2.9405 12.2218 12.2255 12.4881 12.5042 12.7984 12.8000 13.9298 13.9510 k = 0.0000 0.0000 0.4963 ( 2290 PWs) bands (ev): -17.5831 -17.5830 -15.8643 -15.8639 -14.9244 -14.9197 -14.8157 -14.8109 -6.7731 -6.7729 -4.9737 -4.9710 -3.3876 -3.3806 -2.8623 -2.8531 -0.7007 -0.6912 0.3835 0.3941 0.8616 0.8700 1.0419 1.0440 1.7839 1.7869 2.3711 2.3842 2.7727 2.7815 2.9375 2.9434 12.2616 12.2654 12.5256 12.5413 12.7830 12.7845 13.9426 13.9638 k = 0.0000 0.0000 0.5105 ( 2290 PWs) bands (ev): -17.5497 -17.5496 -15.9085 -15.9081 -14.9261 -14.9214 -14.8222 -14.8173 -6.7186 -6.7185 -5.0106 -5.0080 -3.3576 -3.3505 -2.8497 -2.8406 -0.7017 -0.6920 0.3364 0.3477 0.8309 0.8397 1.0310 1.0327 1.8056 1.8083 2.3940 2.4074 2.7677 2.7768 2.9400 2.9459 12.2980 12.3018 12.5623 12.5776 12.7699 12.7714 13.9519 13.9729 k = 0.0000 0.0000 0.5246 ( 2294 PWs) bands (ev): -17.5160 -17.5159 -15.9525 -15.9522 -14.9276 -14.9229 -14.8286 -14.8237 -6.6641 -6.6640 -5.0480 -5.0456 -3.3284 -3.3213 -2.8383 -2.8293 -0.7006 -0.6907 0.2894 0.3012 0.8026 0.8118 1.0181 1.0198 1.8289 1.8314 2.4149 2.4287 2.7632 2.7726 2.9420 2.9478 12.3309 12.3346 12.5979 12.6129 12.7593 12.7608 13.9574 13.9780 k = 0.0000 0.0000 0.5388 ( 2294 PWs) bands (ev): -17.4821 -17.4820 -15.9962 -15.9958 -14.9290 -14.9243 -14.8347 -14.8298 -6.6097 -6.6096 -5.0860 -5.0837 -3.3002 -3.2931 -2.8281 -2.8192 -0.6972 -0.6871 0.2424 0.2548 0.7770 0.7865 1.0036 1.0052 1.8535 1.8559 2.4335 2.4474 2.7596 2.7692 2.9435 2.9492 12.3605 12.3640 12.6319 12.6467 12.7515 12.7530 13.9588 13.9790 k = 0.0000 0.0000 0.5530 ( 2294 PWs) bands (ev): -17.4482 -17.4481 -16.0393 -16.0390 -14.9301 -14.9254 -14.8406 -14.8358 -6.5555 -6.5554 -5.1244 -5.1222 -3.2730 -3.2660 -2.8190 -2.8103 -0.6914 -0.6812 0.1955 0.2082 0.7542 0.7639 0.9877 0.9894 1.8792 1.8815 2.4492 2.4632 2.7572 2.7669 2.9444 2.9500 12.3868 12.3899 12.6638 12.6786 12.7468 12.7488 13.9561 13.9758 k = 0.0000 0.0000 0.5672 ( 2302 PWs) bands (ev): -17.4143 -17.4142 -16.0819 -16.0816 -14.9310 -14.9264 -14.8463 -14.8415 -6.5017 -6.5016 -5.1633 -5.1612 -3.2470 -3.2402 -2.8111 -2.8027 -0.6832 -0.6729 0.1487 0.1617 0.7343 0.7441 0.9706 0.9725 1.9057 1.9078 2.4618 2.4755 2.7565 2.7661 2.9447 2.9501 12.4097 12.4125 12.6920 12.7066 12.7464 12.7499 13.9495 13.9685 k = 0.0000 0.0000 0.5814 ( 2298 PWs) bands (ev): -17.3806 -17.3805 -16.1235 -16.1232 -14.9317 -14.9272 -14.8517 -14.8470 -6.4485 -6.4483 -5.2025 -5.2005 -3.2224 -3.2157 -2.8043 -2.7961 -0.6727 -0.6622 0.1020 0.1152 0.7175 0.7273 0.9527 0.9549 1.9327 1.9346 2.4709 2.4842 2.7579 2.7670 2.9444 2.9497 12.4293 12.4318 12.7124 12.7249 12.7548 12.7617 13.9394 13.9576 k = 0.0000 0.0000 0.5955 ( 2298 PWs) bands (ev): -17.3475 -17.3474 -16.1640 -16.1638 -14.9322 -14.9278 -14.8569 -14.8523 -6.3959 -6.3958 -5.2419 -5.2400 -3.1993 -3.1928 -2.7986 -2.7908 -0.6596 -0.6491 0.0555 0.0688 0.7038 0.7135 0.9342 0.9366 1.9598 1.9617 2.4764 2.4889 2.7614 2.7698 2.9435 2.9486 12.4458 12.4479 12.7227 12.7319 12.7751 12.7844 13.9261 13.9435 k = 0.0000 0.0000 0.6097 ( 2302 PWs) bands (ev): -17.3150 -17.3149 -16.2032 -16.2030 -14.9325 -14.9282 -14.8617 -14.8572 -6.3444 -6.3442 -5.2813 -5.2795 -3.1777 -3.1715 -2.7938 -2.7864 -0.6442 -0.6335 0.0094 0.0227 0.6930 0.7025 0.9154 0.9181 1.9868 1.9886 2.4784 2.4898 2.7670 2.7744 2.9420 2.9468 12.4593 12.4613 12.7283 12.7356 12.8004 12.8107 13.9103 13.9267 k = 0.0000 0.0000 0.6239 ( 2302 PWs) bands (ev): -17.2837 -17.2836 -16.2407 -16.2404 -14.9327 -14.9285 -14.8661 -14.8619 -6.2942 -6.2940 -5.3204 -5.3188 -3.1578 -3.1520 -2.7900 -2.7831 -0.6263 -0.6155 -0.0362 -0.0230 0.6852 0.6943 0.8965 0.8994 2.0134 2.0150 2.4770 2.4873 2.7744 2.7806 2.9399 2.9445 12.4703 12.4721 12.7327 12.7391 12.8266 12.8370 13.8928 13.9080 k = 0.0000 0.0000 0.6381 ( 2310 PWs) bands (ev): -17.2537 -17.2536 -16.2760 -16.2758 -14.9326 -14.9287 -14.8701 -14.8662 -6.2458 -6.2456 -5.3589 -5.3575 -3.1398 -3.1344 -2.7869 -2.7806 -0.6062 -0.5953 -0.0811 -0.0681 0.6800 0.6888 0.8779 0.8811 2.0391 2.0407 2.4729 2.4819 2.7831 2.7882 2.9372 2.9415 12.4790 12.4807 12.7369 12.7425 12.8523 12.8623 13.8742 13.8882 k = 0.0000 0.0000 0.6523 ( 2312 PWs) bands (ev): -17.2257 -17.2256 -16.3087 -16.3085 -14.9324 -14.9288 -14.8738 -14.8701 -6.1997 -6.1994 -5.3964 -5.3951 -3.1237 -3.1189 -2.7845 -2.7789 -0.5838 -0.5730 -0.1251 -0.1123 0.6774 0.6856 0.8600 0.8633 2.0636 2.0651 2.4666 2.4743 2.7926 2.7966 2.9340 2.9379 12.4858 12.4874 12.7409 12.7458 12.8766 12.8860 13.8555 13.8681 k = 0.0000 0.0000 0.6664 ( 2316 PWs) bands (ev): -17.2002 -17.2001 -16.3382 -16.3380 -14.9320 -14.9289 -14.8769 -14.8736 -6.1566 -6.1563 -5.4320 -5.4309 -3.1097 -3.1055 -2.7827 -2.7778 -0.5596 -0.5488 -0.1677 -0.1553 0.6770 0.6845 0.8430 0.8464 2.0863 2.0877 2.4589 2.4653 2.8023 2.8053 2.9305 2.9340 12.4912 12.4926 12.7446 12.7487 12.8990 12.9075 13.8376 13.8486 k = 0.0000 0.0000 0.6806 ( 2316 PWs) bands (ev): -17.1778 -17.1778 -16.3638 -16.3637 -14.9316 -14.9289 -14.8794 -14.8766 -6.1176 -6.1173 -5.4648 -5.4638 -3.0980 -3.0945 -2.7813 -2.7772 -0.5337 -0.5231 -0.2086 -0.1966 0.6784 0.6851 0.8276 0.8308 2.1067 2.1079 2.4507 2.4558 2.8117 2.8137 2.9268 2.9298 12.4954 12.4966 12.7478 12.7512 12.9189 12.9261 13.8215 13.8307 k = 0.0000 0.0000 0.6948 ( 2320 PWs) bands (ev): -17.1593 -17.1593 -16.3848 -16.3847 -14.9311 -14.9289 -14.8814 -14.8792 -6.0841 -6.0838 -5.4934 -5.4926 -3.0886 -3.0858 -2.7803 -2.7771 -0.5070 -0.4969 -0.2466 -0.2355 0.6811 0.6866 0.8142 0.8172 2.1240 2.1250 2.4428 2.4467 2.8201 2.8214 2.9232 2.9257 12.4985 12.4994 12.7505 12.7530 12.9356 12.9413 13.8081 13.8152 k = 0.0000 0.0000 0.7090 ( 2320 PWs) bands (ev): -17.1454 -17.1454 -16.4005 -16.4005 -14.9306 -14.9291 -14.8827 -14.8812 -6.0579 -6.0577 -5.5160 -5.5155 -3.0816 -3.0797 -2.7794 -2.7773 -0.4807 -0.4719 -0.2801 -0.2705 0.6845 0.6885 0.8039 0.8062 2.1374 2.1381 2.4364 2.4390 2.8268 2.8276 2.9202 2.9220 12.5007 12.5013 12.7526 12.7543 12.9484 12.9523 13.7982 13.8031 k = 0.0000 0.0000 0.7232 ( 2316 PWs) bands (ev): -17.1368 -17.1368 -16.4102 -16.4102 -14.9301 -14.9293 -14.8833 -14.8826 -6.0409 -6.0408 -5.5307 -5.5304 -3.0772 -3.0762 -2.7787 -2.7776 -0.4583 -0.4524 -0.3045 -0.2983 0.6875 0.6897 0.7974 0.7987 2.1460 2.1464 2.4322 2.4336 2.8313 2.8316 2.9183 2.9192 12.5020 12.5024 12.7540 12.7548 12.9568 12.9588 13.7925 13.7950 k = 0.0000 0.0000 0.7373 ( 2312 PWs) bands (ev): -17.1339 -17.1339 -16.4135 -16.4135 -14.9296 -14.9296 -14.8833 -14.8833 -6.0350 -6.0350 -5.5357 -5.5357 -3.0754 -3.0754 -2.7781 -2.7781 -0.4465 -0.4465 -0.3120 -0.3120 0.6894 0.6894 0.7956 0.7956 2.1491 2.1491 2.4312 2.4312 2.8330 2.8330 2.9179 2.9179 12.5026 12.5026 12.7547 12.7547 12.9603 12.9603 13.7914 13.7914 k = 0.0000 0.0000 0.7373 ( 2312 PWs) bands (ev): -17.1339 -17.1339 -16.4135 -16.4135 -14.9296 -14.9296 -14.8833 -14.8833 -6.0350 -6.0350 -5.5357 -5.5357 -3.0754 -3.0754 -2.7781 -2.7781 -0.4465 -0.4465 -0.3120 -0.3120 0.6894 0.6894 0.7956 0.7956 2.1491 2.1491 2.4312 2.4312 2.8330 2.8330 2.9179 2.9179 12.5026 12.5026 12.7547 12.7547 12.9603 12.9603 13.7914 13.7914 k =-0.0097 0.0105 0.7373 ( 2316 PWs) bands (ev): -17.1338 -17.1338 -16.4136 -16.4134 -14.9298 -14.9295 -14.8834 -14.8834 -6.0343 -6.0343 -5.5354 -5.5349 -3.0759 -3.0754 -2.7789 -2.7785 -0.4478 -0.4464 -0.3126 -0.3111 0.6894 0.6901 0.7952 0.7957 2.1491 2.1492 2.4316 2.4317 2.8316 2.8317 2.9173 2.9182 12.5016 12.5024 12.7548 12.7559 12.9594 12.9601 13.7910 13.7915 k =-0.0193 0.0210 0.7373 ( 2316 PWs) bands (ev): -17.1338 -17.1337 -16.4137 -16.4133 -14.9302 -14.9296 -14.8837 -14.8837 -6.0322 -6.0320 -5.5338 -5.5329 -3.0768 -3.0759 -2.7808 -2.7800 -0.4503 -0.4476 -0.3128 -0.3099 0.6901 0.6915 0.7944 0.7954 2.1492 2.1496 2.4328 2.4330 2.8277 2.8279 2.9164 2.9180 12.4996 12.5011 12.7561 12.7582 12.9574 12.9589 13.7906 13.7915 k =-0.0290 0.0315 0.7373 ( 2308 PWs) bands (ev): -17.1336 -17.1336 -16.4138 -16.4132 -14.9306 -14.9297 -14.8842 -14.8841 -6.0286 -6.0283 -5.5311 -5.5298 -3.0782 -3.0768 -2.7838 -2.7827 -0.4540 -0.4500 -0.3127 -0.3085 0.6914 0.6935 0.7933 0.7947 2.1496 2.1501 2.4348 2.4350 2.8214 2.8217 2.9150 2.9174 12.4964 12.4987 12.7586 12.7617 12.9544 12.9566 13.7899 13.7914 k =-0.0387 0.0419 0.7373 ( 2304 PWs) bands (ev): -17.1335 -17.1335 -16.4139 -16.4131 -14.9312 -14.9300 -14.8849 -14.8848 -6.0235 -6.0232 -5.5272 -5.5254 -3.0800 -3.0782 -2.7879 -2.7865 -0.4586 -0.4535 -0.3123 -0.3069 0.6934 0.6961 0.7918 0.7937 2.1500 2.1508 2.4374 2.4378 2.8129 2.8133 2.9131 2.9161 12.4923 12.4952 12.7623 12.7663 12.9503 12.9532 13.7891 13.7910 k =-0.0484 0.0524 0.7373 ( 2296 PWs) bands (ev): -17.1333 -17.1332 -16.4140 -16.4130 -14.9319 -14.9304 -14.8858 -14.8857 -6.0170 -6.0166 -5.5222 -5.5200 -3.0823 -3.0801 -2.7932 -2.7913 -0.4640 -0.4579 -0.3117 -0.3053 0.6959 0.6992 0.7900 0.7924 2.1506 2.1515 2.4406 2.4411 2.8024 2.8030 2.9105 2.9141 12.4872 12.4906 12.7673 12.7721 12.9451 12.9487 13.7880 13.7903 k =-0.0580 0.0629 0.7373 ( 2296 PWs) bands (ev): -17.1330 -17.1330 -16.4140 -16.4129 -14.9327 -14.9308 -14.8869 -14.8868 -6.0092 -6.0087 -5.5161 -5.5135 -3.0851 -3.0823 -2.7995 -2.7973 -0.4701 -0.4631 -0.3109 -0.3036 0.6990 0.7029 0.7879 0.7906 2.1511 2.1523 2.4441 2.4448 2.7901 2.7911 2.9072 2.9113 12.4812 12.4850 12.7734 12.7789 12.9388 12.9432 13.7865 13.7893 k =-0.0677 0.0734 0.7373 ( 2292 PWs) bands (ev): -17.1327 -17.1327 -16.4141 -16.4128 -14.9336 -14.9314 -14.8882 -14.8880 -6.0000 -5.9994 -5.5089 -5.5059 -3.0882 -3.0850 -2.8068 -2.8043 -0.4766 -0.4689 -0.3100 -0.3019 0.7026 0.7071 0.7854 0.7886 2.1517 2.1530 2.4477 2.4487 2.7764 2.7779 2.9031 2.9078 12.4744 12.4786 12.7807 12.7868 12.9314 12.9365 13.7847 13.7879 k =-0.0774 0.0839 0.7373 ( 2298 PWs) bands (ev): -17.1324 -17.1324 -16.4142 -16.4127 -14.9345 -14.9321 -14.8896 -14.8894 -5.9895 -5.9888 -5.5007 -5.4972 -3.0917 -3.0881 -2.8151 -2.8122 -0.4835 -0.4751 -0.3091 -0.3003 0.7066 0.7116 0.7826 0.7862 2.1520 2.1536 2.4510 2.4525 2.7616 2.7638 2.8982 2.9034 12.4668 12.4713 12.7891 12.7956 12.9229 12.9288 13.7824 13.7859 k =-0.0871 0.0944 0.7373 ( 2294 PWs) bands (ev): -17.1321 -17.1320 -16.4143 -16.4126 -14.9356 -14.9329 -14.8911 -14.8909 -5.9777 -5.9770 -5.4916 -5.4877 -3.0956 -3.0916 -2.8244 -2.8212 -0.4905 -0.4816 -0.3080 -0.2987 0.7110 0.7164 0.7796 0.7835 2.1521 2.1539 2.4537 2.4558 2.7461 2.7493 2.8926 2.8984 12.4587 12.4634 12.7985 12.8053 12.9136 12.9201 13.7795 13.7834 k =-0.0967 0.1048 0.7373 ( 2298 PWs) bands (ev): -17.1317 -17.1316 -16.4144 -16.4126 -14.9367 -14.9338 -14.8929 -14.8926 -5.9648 -5.9640 -5.4815 -5.4772 -3.0999 -3.0954 -2.8345 -2.8310 -0.4975 -0.4881 -0.3069 -0.2971 0.7158 0.7215 0.7763 0.7806 2.1517 2.1538 2.4551 2.4580 2.7305 2.7348 2.8864 2.8927 12.4501 12.4549 12.8087 12.8157 12.9033 12.9106 13.7760 13.7803 k =-0.1064 0.1153 0.7373 ( 2288 PWs) bands (ev): -17.1313 -17.1312 -16.4145 -16.4125 -14.9379 -14.9347 -14.8947 -14.8944 -5.9507 -5.9498 -5.4705 -5.4658 -3.1045 -3.0996 -2.8455 -2.8416 -0.5043 -0.4946 -0.3057 -0.2955 0.7207 0.7268 0.7728 0.7773 2.1508 2.1532 2.4546 2.4585 2.7156 2.7211 2.8797 2.8865 12.4411 12.4460 12.8194 12.8264 12.8927 12.9007 13.7717 13.7763 k =-0.1161 0.1258 0.7373 ( 2288 PWs) bands (ev): -17.1308 -17.1307 -16.4147 -16.4125 -14.9391 -14.9357 -14.8967 -14.8964 -5.9355 -5.9346 -5.4587 -5.4536 -3.1093 -3.1040 -2.8572 -2.8530 -0.5109 -0.5008 -0.3045 -0.2939 0.7258 0.7321 0.7690 0.7738 2.1491 2.1518 2.4513 2.4564 2.7020 2.7090 2.8727 2.8800 12.4319 12.4368 12.8296 12.8362 12.8827 12.8912 13.7666 13.7716 k =-0.1258 0.1363 0.7373 ( 2288 PWs) bands (ev): -17.1304 -17.1303 -16.4148 -16.4125 -14.9403 -14.9367 -14.8987 -14.8984 -5.9194 -5.9184 -5.4462 -5.4408 -3.1144 -3.1087 -2.8697 -2.8652 -0.5170 -0.5066 -0.3030 -0.2921 0.7310 0.7375 0.7651 0.7700 2.1465 2.1494 2.4444 2.4507 2.6909 2.6993 2.8654 2.8733 12.4225 12.4275 12.8368 12.8415 12.8768 12.8849 13.7606 13.7659 k =-0.1354 0.1468 0.7373 ( 2286 PWs) bands (ev): -17.1299 -17.1298 -16.4150 -16.4125 -14.9416 -14.9378 -14.9009 -14.9006 -5.9023 -5.9012 -5.4331 -5.4272 -3.1198 -3.1137 -2.8827 -2.8779 -0.5225 -0.5118 -0.3014 -0.2903 0.7362 0.7428 0.7611 0.7660 2.1426 2.1459 2.4332 2.4405 2.6830 2.6927 2.8582 2.8666 12.4132 12.4181 12.8352 12.8381 12.8802 12.8869 13.7536 13.7592 k =-0.1451 0.1573 0.7373 ( 2286 PWs) bands (ev): -17.1294 -17.1293 -16.4152 -16.4126 -14.9429 -14.9388 -14.9031 -14.9028 -5.8844 -5.8832 -5.4194 -5.4131 -3.1253 -3.1188 -2.8963 -2.8912 -0.5273 -0.5164 -0.2996 -0.2882 0.7412 0.7475 0.7575 0.7619 2.1372 2.1409 2.4172 2.4254 2.6788 2.6896 2.8512 2.8602 12.4040 12.4090 12.8239 12.8288 12.8906 12.8971 13.7456 13.7515 k =-0.1548 0.1678 0.7373 ( 2286 PWs) bands (ev): -17.1290 -17.1289 -16.4155 -16.4127 -14.9442 -14.9400 -14.9054 -14.9051 -5.8658 -5.8645 -5.4051 -5.3986 -3.1309 -3.1240 -2.9103 -2.9050 -0.5313 -0.5202 -0.2974 -0.2859 0.7454 0.7494 0.7567 0.7580 2.1301 2.1342 2.3966 2.4053 2.6785 2.6899 2.8448 2.8542 12.3951 12.4000 12.8092 12.8156 12.9044 12.9110 13.7365 13.7426 k =-0.1645 0.1782 0.7373 ( 2286 PWs) bands (ev): -17.1285 -17.1284 -16.4157 -16.4129 -14.9455 -14.9411 -14.9078 -14.9074 -5.8465 -5.8452 -5.3905 -5.3836 -3.1366 -3.1293 -2.9247 -2.9191 -0.5343 -0.5231 -0.2949 -0.2832 0.7447 0.7496 0.7556 0.7605 2.1211 2.1255 2.3717 2.3806 2.6815 2.6932 2.8390 2.8489 12.3866 12.3915 12.7931 12.8004 12.9200 12.9266 13.7262 13.7326 k =-0.1741 0.1887 0.7373 ( 2286 PWs) bands (ev): -17.1280 -17.1279 -16.4160 -16.4131 -14.9468 -14.9422 -14.9101 -14.9097 -5.8267 -5.8253 -5.3755 -5.3683 -3.1423 -3.1347 -2.9394 -2.9335 -0.5364 -0.5250 -0.2920 -0.2802 0.7405 0.7466 0.7585 0.7651 2.1099 2.1146 2.3428 2.3518 2.6874 2.6992 2.8341 2.8445 12.3786 12.3835 12.7763 12.7842 12.9365 12.9430 13.7147 13.7214 k =-0.1838 0.1992 0.7373 ( 2286 PWs) bands (ev): -17.1275 -17.1274 -16.4164 -16.4133 -14.9480 -14.9433 -14.9125 -14.9121 -5.8064 -5.8049 -5.3603 -5.3528 -3.1480 -3.1401 -2.9543 -2.9481 -0.5373 -0.5258 -0.2885 -0.2766 0.7357 0.7420 0.7628 0.7697 2.0963 2.1013 2.3107 2.3196 2.6955 2.7073 2.8303 2.8411 12.3713 12.3761 12.7590 12.7673 12.9535 12.9600 13.7021 13.7090 k =-0.1935 0.2097 0.7373 ( 2286 PWs) bands (ev): -17.1271 -17.1270 -16.4167 -16.4136 -14.9492 -14.9443 -14.9149 -14.9145 -5.7857 -5.7842 -5.3449 -5.3372 -3.1536 -3.1454 -2.9692 -2.9628 -0.5370 -0.5254 -0.2845 -0.2725 0.7306 0.7371 0.7672 0.7741 2.0801 2.0855 2.2757 2.2845 2.7053 2.7171 2.8278 2.8389 12.3647 12.3695 12.7415 12.7502 12.9710 12.9773 13.6882 13.6953 k =-0.2031 0.2202 0.7373 ( 2286 PWs) bands (ev): -17.1266 -17.1265 -16.4171 -16.4140 -14.9504 -14.9454 -14.9173 -14.9169 -5.7648 -5.7632 -5.3295 -5.3215 -3.1592 -3.1507 -2.9841 -2.9775 -0.5354 -0.5237 -0.2799 -0.2678 0.7255 0.7320 0.7715 0.7783 2.0612 2.0669 2.2382 2.2468 2.7165 2.7281 2.8266 2.8380 12.3589 12.3637 12.7240 12.7329 12.9885 12.9947 13.6731 13.6804 k =-0.2128 0.2307 0.7373 ( 2282 PWs) bands (ev): -17.1262 -17.1261 -16.4176 -16.4144 -14.9515 -14.9464 -14.9197 -14.9192 -5.7438 -5.7421 -5.3140 -5.3058 -3.1645 -3.1557 -2.9989 -2.9921 -0.5324 -0.5206 -0.2745 -0.2624 0.7202 0.7268 0.7755 0.7821 2.0396 2.0455 2.1986 2.2070 2.7287 2.7400 2.8269 2.8385 12.3541 12.3589 12.7066 12.7158 13.0060 13.0120 13.6568 13.6643 k =-0.2128 0.2307 0.7373 ( 2282 PWs) bands (ev): -17.1262 -17.1261 -16.4176 -16.4144 -14.9515 -14.9464 -14.9197 -14.9192 -5.7438 -5.7421 -5.3140 -5.3058 -3.1645 -3.1557 -2.9989 -2.9921 -0.5324 -0.5206 -0.2745 -0.2624 0.7202 0.7268 0.7755 0.7821 2.0396 2.0455 2.1986 2.2070 2.7287 2.7400 2.8269 2.8385 12.3541 12.3589 12.7066 12.7158 13.0060 13.0120 13.6568 13.6643 k =-0.2197 0.2381 0.7273 ( 2282 PWs) bands (ev): -17.1268 -17.1267 -16.4170 -16.4137 -14.9546 -14.9495 -14.9188 -14.9182 -5.7323 -5.7307 -5.3001 -5.2917 -3.1574 -3.1489 -3.0198 -3.0135 -0.5461 -0.5347 -0.2493 -0.2373 0.7060 0.7125 0.7846 0.7918 2.0156 2.0216 2.1794 2.1878 2.7340 2.7458 2.8290 2.8409 12.3478 12.3526 12.6838 12.6928 13.0183 13.0244 13.6573 13.6656 k =-0.2265 0.2455 0.7172 ( 2284 PWs) bands (ev): -17.1290 -17.1289 -16.4146 -16.4113 -14.9577 -14.9526 -14.9178 -14.9170 -5.7269 -5.7253 -5.2804 -5.2720 -3.1514 -3.1435 -3.0405 -3.0347 -0.5582 -0.5472 -0.2236 -0.2118 0.6895 0.6963 0.7971 0.8046 1.9905 1.9966 2.1592 2.1674 2.7384 2.7504 2.8324 2.8445 12.3396 12.3445 12.6623 12.6709 13.0317 13.0378 13.6584 13.6673 k =-0.2333 0.2529 0.7071 ( 2280 PWs) bands (ev): -17.1325 -17.1324 -16.4108 -16.4075 -14.9605 -14.9554 -14.9166 -14.9156 -5.7268 -5.7251 -5.2559 -5.2475 -3.1474 -3.1405 -3.0597 -3.0544 -0.5688 -0.5581 -0.1976 -0.1859 0.6721 0.6791 0.8116 0.8192 1.9646 1.9707 2.1379 2.1460 2.7418 2.7539 2.8370 2.8490 12.3293 12.3345 12.6425 12.6509 13.0459 13.0519 13.6599 13.6694 k =-0.2402 0.2603 0.6970 ( 2283 PWs) bands (ev): -17.1372 -17.1371 -16.4057 -16.4025 -14.9632 -14.9581 -14.9153 -14.9142 -5.7310 -5.7292 -5.2275 -5.2191 -3.1481 -3.1422 -3.0757 -3.0696 -0.5778 -0.5675 -0.1713 -0.1598 0.6544 0.6614 0.8274 0.8350 1.9382 1.9443 2.1158 2.1238 2.7444 2.7564 2.8424 2.8541 12.3173 12.3227 12.6249 12.6329 13.0606 13.0666 13.6617 13.6716 k =-0.2470 0.2677 0.6869 ( 2281 PWs) bands (ev): -17.1427 -17.1427 -16.3998 -16.3966 -14.9657 -14.9606 -14.9139 -14.9126 -5.7384 -5.7364 -5.1963 -5.1880 -3.1568 -3.1509 -3.0856 -3.0771 -0.5854 -0.5755 -0.1448 -0.1335 0.6365 0.6435 0.8443 0.8518 1.9114 1.9175 2.0930 2.1009 2.7464 2.7582 2.8483 2.8595 12.3037 12.3095 12.6095 12.6172 13.0757 13.0816 13.6636 13.6739 k =-0.2538 0.2751 0.6768 ( 2281 PWs) bands (ev): -17.1490 -17.1489 -16.3931 -16.3899 -14.9680 -14.9630 -14.9124 -14.9110 -5.7480 -5.7459 -5.1633 -5.1551 -3.1735 -3.1670 -3.0879 -3.0777 -0.5917 -0.5822 -0.1182 -0.1072 0.6186 0.6255 0.8620 0.8693 1.8847 1.8907 2.0697 2.0775 2.7478 2.7595 2.8544 2.8650 12.2889 12.2950 12.5964 12.6038 13.0908 13.0966 13.6654 13.6761 k =-0.2607 0.2825 0.6668 ( 2279 PWs) bands (ev): -17.1556 -17.1556 -16.3860 -16.3828 -14.9701 -14.9651 -14.9108 -14.9093 -5.7592 -5.7570 -5.1293 -5.1212 -3.1947 -3.1881 -3.0854 -3.0743 -0.5967 -0.5875 -0.0916 -0.0809 0.6008 0.6075 0.8802 0.8875 1.8582 1.8640 2.0459 2.0537 2.7489 2.7604 2.8604 2.8704 12.2733 12.2798 12.5854 12.5925 13.1060 13.1117 13.6669 13.6779 k =-0.2675 0.2899 0.6567 ( 2277 PWs) bands (ev): -17.1626 -17.1626 -16.3786 -16.3754 -14.9721 -14.9671 -14.9093 -14.9076 -5.7713 -5.7689 -5.0950 -5.0870 -3.2181 -3.2118 -3.0805 -3.0691 -0.6005 -0.5917 -0.0651 -0.0548 0.5831 0.5896 0.8989 0.9061 1.8321 1.8378 2.0219 2.0296 2.7499 2.7610 2.8661 2.8756 12.2573 12.2642 12.5763 12.5832 13.1211 13.1267 13.6680 13.6793 k =-0.2744 0.2974 0.6466 ( 2277 PWs) bands (ev): -17.1696 -17.1696 -16.3712 -16.3680 -14.9738 -14.9688 -14.9077 -14.9060 -5.7838 -5.7813 -5.0608 -5.0530 -3.2424 -3.2364 -3.0746 -3.0631 -0.6032 -0.5948 -0.0390 -0.0291 0.5657 0.5718 0.9178 0.9249 1.8067 1.8122 1.9979 2.0055 2.7506 2.7616 2.8714 2.8803 12.2415 12.2487 12.5688 12.5756 13.1359 13.1414 13.6686 13.6801 k =-0.2812 0.3048 0.6365 ( 2277 PWs) bands (ev): -17.1766 -17.1766 -16.3638 -16.3607 -14.9753 -14.9704 -14.9062 -14.9043 -5.7963 -5.7937 -5.0274 -5.0197 -3.2669 -3.2613 -3.0682 -3.0566 -0.6049 -0.5969 -0.0135 -0.0041 0.5487 0.5543 0.9366 0.9437 1.7823 1.7875 1.9739 1.9815 2.7513 2.7620 2.8763 2.8845 12.2262 12.2337 12.5629 12.5696 13.1504 13.1558 13.6683 13.6800 k =-0.2880 0.3122 0.6264 ( 2277 PWs) bands (ev): -17.1834 -17.1833 -16.3567 -16.3536 -14.9766 -14.9718 -14.9047 -14.9027 -5.8086 -5.8059 -4.9952 -4.9876 -3.2911 -3.2861 -3.0617 -3.0501 -0.6057 -0.5980 0.0111 0.0199 0.5323 0.5374 0.9553 0.9624 1.7590 1.7640 1.9504 1.9579 2.7520 2.7625 2.8807 2.8883 12.2117 12.2195 12.5582 12.5649 13.1646 13.1698 13.6672 13.6791 k =-0.2949 0.3196 0.6163 ( 2276 PWs) bands (ev): -17.1898 -17.1897 -16.3500 -16.3469 -14.9776 -14.9729 -14.9034 -14.9013 -5.8202 -5.8174 -4.9645 -4.9571 -3.3148 -3.3102 -3.0552 -3.0436 -0.6055 -0.5981 0.0344 0.0425 0.5168 0.5212 0.9735 0.9806 1.7372 1.7419 1.9273 1.9348 2.7527 2.7630 2.8846 2.8915 12.1985 12.2066 12.5546 12.5613 13.1782 13.1833 13.6651 13.6771 k =-0.3017 0.3270 0.6063 ( 2270 PWs) bands (ev): -17.1958 -17.1957 -16.3437 -16.3407 -14.9785 -14.9739 -14.9022 -14.8999 -5.8311 -5.8283 -4.9357 -4.9284 -3.3374 -3.3335 -3.0489 -3.0373 -0.6046 -0.5975 0.0559 0.0632 0.5026 0.5062 0.9911 0.9982 1.7170 1.7214 1.9051 1.9125 2.7535 2.7636 2.8879 2.8942 12.1868 12.1950 12.5519 12.5586 13.1913 13.1963 13.6619 13.6740 k =-0.3085 0.3344 0.5962 ( 2275 PWs) bands (ev): -17.2012 -17.2011 -16.3380 -16.3350 -14.9792 -14.9746 -14.9012 -14.8987 -5.8411 -5.8382 -4.9093 -4.9021 -3.3588 -3.3555 -3.0427 -3.0311 -0.6029 -0.5960 0.0750 0.0812 0.4902 0.4929 1.0076 1.0148 1.6986 1.7028 1.8840 1.8913 2.7543 2.7642 2.8907 2.8964 12.1767 12.1851 12.5500 12.5567 13.2039 13.2087 13.6574 13.6697 k =-0.3154 0.3418 0.5861 ( 2273 PWs) bands (ev): -17.2061 -17.2060 -16.3329 -16.3299 -14.9796 -14.9752 -14.9003 -14.8977 -5.8500 -5.8470 -4.8854 -4.8784 -3.3787 -3.3759 -3.0368 -3.0252 -0.6004 -0.5938 0.0908 0.0959 0.4802 0.4817 1.0229 1.0301 1.6824 1.6862 1.8641 1.8715 2.7551 2.7649 2.8930 2.8981 12.1684 12.1770 12.5488 12.5556 13.2157 13.2205 13.6517 13.6641 k =-0.3222 0.3492 0.5760 ( 2268 PWs) bands (ev): -17.2103 -17.2102 -16.3286 -16.3256 -14.9799 -14.9755 -14.8997 -14.8970 -5.8576 -5.8547 -4.8645 -4.8576 -3.3967 -3.3945 -3.0312 -3.0196 -0.5973 -0.5910 0.1026 0.1065 0.4733 0.4736 1.0365 1.0439 1.6684 1.6720 1.8460 1.8532 2.7561 2.7656 2.8949 2.8994 12.1621 12.1708 12.5482 12.5551 13.2269 13.2316 13.6446 13.6571 k =-0.3291 0.3566 0.5659 ( 2272 PWs) bands (ev): -17.2138 -17.2137 -16.3249 -16.3220 -14.9799 -14.9757 -14.8993 -14.8964 -5.8640 -5.8610 -4.8468 -4.8401 -3.4126 -3.4110 -3.0259 -3.0143 -0.5936 -0.5874 0.1096 0.1121 0.4689 0.4703 1.0482 1.0558 1.6570 1.6603 1.8297 1.8369 2.7571 2.7665 2.8963 2.9001 12.1579 12.1666 12.5482 12.5551 13.2374 13.2420 13.6362 13.6488 k =-0.3359 0.3641 0.5558 ( 2278 PWs) bands (ev): -17.2166 -17.2165 -16.3221 -16.3191 -14.9797 -14.9756 -14.8992 -14.8961 -5.8690 -5.8660 -4.8327 -4.8261 -3.4262 -3.4249 -3.0209 -3.0094 -0.5892 -0.5833 0.1112 0.1125 0.4684 0.4712 1.0577 1.0654 1.6483 1.6512 1.8158 1.8228 2.7581 2.7674 2.8972 2.9005 12.1557 12.1645 12.5486 12.5557 13.2471 13.2516 13.6264 13.6392 k =-0.3427 0.3715 0.5458 ( 2277 PWs) bands (ev): -17.2186 -17.2185 -16.3200 -16.3171 -14.9794 -14.9754 -14.8993 -14.8961 -5.8726 -5.8695 -4.8224 -4.8158 -3.4375 -3.4360 -3.0163 -3.0048 -0.5843 -0.5785 0.1068 0.1078 0.4719 0.4761 1.0646 1.0724 1.6425 1.6451 1.8043 1.8113 2.7593 2.7684 2.8977 2.9005 12.1556 12.1645 12.5496 12.5567 13.2559 13.2605 13.6154 13.6282 k =-0.3496 0.3789 0.5357 ( 2277 PWs) bands (ev): -17.2198 -17.2197 -16.3188 -16.3158 -14.9788 -14.9749 -14.8998 -14.8964 -5.8747 -5.8715 -4.8160 -4.8096 -3.4461 -3.4441 -3.0120 -3.0006 -0.5788 -0.5732 0.0968 0.0985 0.4792 0.4846 1.0687 1.0766 1.6396 1.6419 1.7957 1.8025 2.7605 2.7695 2.8979 2.9001 12.1575 12.1665 12.5510 12.5583 13.2639 13.2684 13.6031 13.6161 k =-0.3564 0.3863 0.5256 ( 2271 PWs) bands (ev): -17.2202 -17.2201 -16.3184 -16.3155 -14.9780 -14.9743 -14.9005 -14.8970 -5.8752 -5.8721 -4.8137 -4.8073 -3.4519 -3.4492 -3.0082 -2.9968 -0.5728 -0.5673 0.0821 0.0845 0.4897 0.4960 1.0698 1.0778 1.6399 1.6417 1.7900 1.7966 2.7618 2.7707 2.8976 2.8993 12.1615 12.1705 12.5529 12.5603 13.2708 13.2754 13.5898 13.6030 k =-0.3564 0.3863 0.5256 ( 2271 PWs) bands (ev): -17.2202 -17.2201 -16.3184 -16.3155 -14.9780 -14.9743 -14.9005 -14.8970 -5.8752 -5.8721 -4.8137 -4.8073 -3.4519 -3.4492 -3.0082 -2.9968 -0.5728 -0.5673 0.0821 0.0845 0.4897 0.4960 1.0698 1.0778 1.6399 1.6417 1.7900 1.7966 2.7618 2.7707 2.8976 2.8993 12.1615 12.1705 12.5529 12.5603 13.2708 13.2754 13.5898 13.6030 k =-0.3496 0.3789 0.5155 ( 2273 PWs) bands (ev): -17.2364 -17.2363 -16.2997 -16.2967 -14.9779 -14.9742 -14.8955 -14.8919 -5.9234 -5.9203 -4.7866 -4.7800 -3.4748 -3.4720 -2.9977 -2.9862 -0.5911 -0.5854 0.0674 0.0697 0.5177 0.5238 1.0783 1.0867 1.6659 1.6679 1.8486 1.8552 2.7351 2.7442 2.8871 2.8889 12.1339 12.1431 12.5557 12.5629 13.2817 13.2868 13.6211 13.6345 k =-0.3427 0.3714 0.5054 ( 2269 PWs) bands (ev): -17.2540 -17.2539 -16.2795 -16.2764 -14.9776 -14.9738 -14.8904 -14.8866 -5.9728 -5.9696 -4.7594 -4.7528 -3.4981 -3.4952 -2.9877 -2.9761 -0.6071 -0.6013 0.0550 0.0572 0.5466 0.5526 1.0871 1.0957 1.6903 1.6924 1.9058 1.9125 2.7075 2.7168 2.8766 2.8784 12.1070 12.1165 12.5589 12.5659 13.2916 13.2972 13.6512 13.6646 k =-0.3358 0.3640 0.4953 ( 2269 PWs) bands (ev): -17.2729 -17.2728 -16.2576 -16.2545 -14.9770 -14.9731 -14.8850 -14.8812 -6.0231 -6.0200 -4.7324 -4.7257 -3.5219 -3.5188 -2.9783 -2.9665 -0.6208 -0.6149 0.0450 0.0472 0.5764 0.5822 1.0961 1.1049 1.7129 1.7151 1.9615 1.9683 2.6791 2.6887 2.8662 2.8680 12.0810 12.0908 12.5625 12.5693 13.3002 13.3064 13.6797 13.6933 k =-0.3290 0.3566 0.4852 ( 2265 PWs) bands (ev): -17.2930 -17.2928 -16.2342 -16.2311 -14.9761 -14.9722 -14.8796 -14.8756 -6.0744 -6.0713 -4.7057 -4.6989 -3.5460 -3.5428 -2.9694 -2.9575 -0.6324 -0.6263 0.0377 0.0398 0.6068 0.6124 1.1052 1.1143 1.7336 1.7360 2.0155 2.0223 2.6503 2.6600 2.8558 2.8577 12.0558 12.0659 12.5664 12.5731 13.3073 13.3140 13.7065 13.7201 k =-0.3221 0.3491 0.4751 ( 2273 PWs) bands (ev): -17.3142 -17.3140 -16.2094 -16.2063 -14.9749 -14.9709 -14.8740 -14.8698 -6.1264 -6.1234 -4.6795 -4.6726 -3.5703 -3.5670 -2.9612 -2.9493 -0.6419 -0.6356 0.0332 0.0352 0.6377 0.6433 1.1143 1.1237 1.7523 1.7549 2.0675 2.0742 2.6213 2.6310 2.8457 2.8476 12.0317 12.0420 12.5707 12.5771 13.3125 13.3197 13.7310 13.7447 k =-0.3153 0.3417 0.4649 ( 2277 PWs) bands (ev): -17.3365 -17.3363 -16.1831 -16.1800 -14.9734 -14.9694 -14.8682 -14.8640 -6.1792 -6.1762 -4.6538 -4.6468 -3.5948 -3.5914 -2.9538 -2.9418 -0.6494 -0.6429 0.0316 0.0336 0.6691 0.6746 1.1235 1.1332 1.7692 1.7719 2.1170 2.1237 2.5927 2.6023 2.8357 2.8377 12.0085 12.0192 12.5752 12.5815 13.3157 13.3234 13.7531 13.7669 k =-0.3084 0.3343 0.4548 ( 2279 PWs) bands (ev): -17.3598 -17.3596 -16.1555 -16.1524 -14.9717 -14.9677 -14.8623 -14.8580 -6.2325 -6.2296 -4.6288 -4.6218 -3.6194 -3.6159 -2.9472 -2.9351 -0.6550 -0.6484 0.0332 0.0351 0.7008 0.7062 1.1326 1.1426 1.7840 1.7868 2.1635 2.1700 2.5650 2.5745 2.8262 2.8281 11.9864 11.9973 12.5800 12.5861 13.3165 13.3247 13.7725 13.7863 k =-0.3016 0.3269 0.4447 ( 2287 PWs) bands (ev): -17.3839 -17.3837 -16.1266 -16.1234 -14.9697 -14.9656 -14.8563 -14.8519 -6.2863 -6.2835 -4.6046 -4.5975 -3.6441 -3.6405 -2.9415 -2.9294 -0.6589 -0.6521 0.0380 0.0399 0.7327 0.7381 1.1417 1.1520 1.7968 1.7997 2.2061 2.2121 2.5394 2.5484 2.8170 2.8189 11.9653 11.9765 12.5850 12.5909 13.3146 13.3234 13.7888 13.8027 k =-0.2947 0.3194 0.4346 ( 2287 PWs) bands (ev): -17.4088 -17.4086 -16.0965 -16.0933 -14.9674 -14.9634 -14.8502 -14.8457 -6.3404 -6.3377 -4.5811 -4.5740 -3.6687 -3.6650 -2.9367 -2.9246 -0.6613 -0.6543 0.0462 0.0481 0.7647 0.7700 1.1507 1.1614 1.8074 1.8106 2.2432 2.2483 2.5178 2.5258 2.8083 2.8103 11.9452 11.9566 12.5902 12.5959 13.3097 13.3190 13.8020 13.8158 k =-0.2879 0.3120 0.4245 ( 2285 PWs) bands (ev): -17.4345 -17.4342 -16.0652 -16.0620 -14.9649 -14.9609 -14.8440 -14.8394 -6.3949 -6.3923 -4.5585 -4.5513 -3.6933 -3.6895 -2.9329 -2.9208 -0.6622 -0.6551 0.0578 0.0599 0.7965 0.8019 1.1597 1.1707 1.8160 1.8193 2.2722 2.2758 2.5030 2.5093 2.8003 2.8022 11.9260 11.9376 12.5956 12.6011 13.3014 13.3113 13.8118 13.8257 k =-0.2810 0.3046 0.4144 ( 2281 PWs) bands (ev): -17.4607 -17.4604 -16.0328 -16.0297 -14.9622 -14.9581 -14.8377 -14.8330 -6.4496 -6.4471 -4.5368 -4.5296 -3.7177 -3.7138 -2.9302 -2.9181 -0.6618 -0.6545 0.0731 0.0752 0.8280 0.8335 1.1685 1.1800 1.8225 1.8259 2.2891 2.2915 2.4987 2.5024 2.7930 2.7948 11.9076 11.9194 12.6012 12.6065 13.2895 13.2998 13.8183 13.8321 k =-0.2742 0.2971 0.4043 ( 2281 PWs) bands (ev): -17.4874 -17.4872 -15.9995 -15.9963 -14.9592 -14.9552 -14.8313 -14.8266 -6.5045 -6.5021 -4.5160 -4.5089 -3.7419 -3.7379 -2.9286 -2.9165 -0.6602 -0.6529 0.0919 0.0941 0.8589 0.8646 1.1774 1.1894 1.8269 1.8304 2.2906 2.2947 2.5063 2.5078 2.7865 2.7883 11.8898 11.9018 12.6069 12.6120 13.2735 13.2843 13.8215 13.8354 k =-0.2673 0.2897 0.3942 ( 2285 PWs) bands (ev): -17.5145 -17.5143 -15.9652 -15.9620 -14.9561 -14.9521 -14.8249 -14.8201 -6.5594 -6.5571 -4.4962 -4.4890 -3.7659 -3.7617 -2.9281 -2.9161 -0.6577 -0.6502 0.1144 0.1166 0.8889 0.8947 1.1864 1.1989 1.8291 1.8328 2.2800 2.2862 2.5224 2.5250 2.7810 2.7827 11.8725 11.8846 12.6129 12.6177 13.2531 13.2644 13.8219 13.8356 k =-0.2605 0.2823 0.3841 ( 2285 PWs) bands (ev): -17.5420 -17.5418 -15.9301 -15.9269 -14.9528 -14.9488 -14.8184 -14.8136 -6.6143 -6.6121 -4.4773 -4.4701 -3.7895 -3.7853 -2.9289 -2.9169 -0.6541 -0.6466 0.1405 0.1427 0.9175 0.9237 1.1958 1.2089 1.8294 1.8332 2.2621 2.2698 2.5442 2.5481 2.7768 2.7782 11.8555 11.8677 12.6189 12.6234 13.2283 13.2399 13.8197 13.8333 k =-0.2536 0.2749 0.3740 ( 2277 PWs) bands (ev): -17.5697 -17.5695 -15.8942 -15.8911 -14.9493 -14.9453 -14.8118 -14.8070 -6.6691 -6.6670 -4.4592 -4.4521 -3.8127 -3.8084 -2.9309 -2.9190 -0.6498 -0.6421 0.1700 0.1723 0.9443 0.9508 1.2059 1.2195 1.8277 1.8316 2.2405 2.2491 2.5683 2.5729 2.7741 2.7752 11.8386 11.8508 12.6251 12.6291 13.1988 13.2108 13.8154 13.8288 k =-0.2467 0.2674 0.3639 ( 2289 PWs) bands (ev): -17.5976 -17.5973 -15.8577 -15.8545 -14.9457 -14.9418 -14.8053 -14.8004 -6.7238 -6.7218 -4.4421 -4.4350 -3.8354 -3.8311 -2.9341 -2.9224 -0.6446 -0.6370 0.2030 0.2053 0.9687 0.9755 1.2172 1.2314 1.8242 1.8282 2.2173 2.2264 2.5923 2.5972 2.7731 2.7739 11.8214 11.8336 12.6311 12.6347 13.1649 13.1772 13.8095 13.8226 k =-0.2399 0.2600 0.3538 ( 2293 PWs) bands (ev): -17.6255 -17.6253 -15.8205 -15.8174 -14.9420 -14.9381 -14.7987 -14.7938 -6.7782 -6.7763 -4.4258 -4.4188 -3.8577 -3.8533 -2.9387 -2.9271 -0.6388 -0.6311 0.2393 0.2415 0.9900 0.9970 1.2303 1.2449 1.8190 1.8231 2.1936 2.2031 2.6147 2.6195 2.7742 2.7747 11.8037 11.8158 12.6367 12.6397 13.1269 13.1397 13.8026 13.8154 k =-0.2330 0.2526 0.3437 ( 2293 PWs) bands (ev): -17.6534 -17.6533 -15.7828 -15.7797 -14.9381 -14.9343 -14.7921 -14.7871 -6.8323 -6.8305 -4.4103 -4.4034 -3.8794 -3.8749 -2.9446 -2.9331 -0.6322 -0.6245 0.2786 0.2808 1.0076 1.0146 1.2458 1.2605 1.8123 1.8165 2.1702 2.1798 2.6345 2.6389 2.7774 2.7784 11.7853 11.7971 12.6413 12.6439 13.0858 13.0990 13.7949 13.8074 k =-0.2262 0.2451 0.3335 ( 2297 PWs) bands (ev): -17.6813 -17.6811 -15.7447 -15.7416 -14.9342 -14.9304 -14.7854 -14.7805 -6.8860 -6.8844 -4.3956 -4.3887 -3.9005 -3.8959 -2.9518 -2.9404 -0.6250 -0.6174 0.3209 0.3231 1.0210 1.0278 1.2640 1.2787 1.8044 1.8086 2.1474 2.1571 2.6510 2.6549 2.7830 2.7848 11.7657 11.7772 12.6436 12.6464 13.0429 13.0567 13.7870 13.7991 k =-0.2193 0.2377 0.3234 ( 2293 PWs) bands (ev): -17.7090 -17.7089 -15.7062 -15.7031 -14.9302 -14.9265 -14.7789 -14.7740 -6.9393 -6.9378 -4.3816 -4.3748 -3.9209 -3.9163 -2.9603 -2.9491 -0.6172 -0.6096 0.3658 0.3679 1.0300 1.0364 1.2852 1.2995 1.7954 1.7997 2.1253 2.1350 2.6641 2.6674 2.7910 2.7938 11.7447 11.7558 12.6421 12.6460 13.0004 13.0150 13.7790 13.7907 k =-0.2125 0.2303 0.3133 ( 2293 PWs) bands (ev): -17.7366 -17.7364 -15.6674 -15.6644 -14.9262 -14.9225 -14.7723 -14.7674 -6.9920 -6.9906 -4.3683 -4.3616 -3.9407 -3.9360 -2.9702 -2.9591 -0.6088 -0.6013 0.4131 0.4152 1.0346 1.0405 1.3091 1.3228 1.7856 1.7899 2.1041 2.1137 2.6742 2.6770 2.8010 2.8047 11.7219 11.7325 12.6342 12.6400 12.9617 12.9771 13.7712 13.7824 k =-0.2056 0.2229 0.3032 ( 2293 PWs) bands (ev): -17.7638 -17.7636 -15.6285 -15.6254 -14.9221 -14.9185 -14.7658 -14.7610 -7.0442 -7.0429 -4.3556 -4.3490 -3.9597 -3.9550 -2.9813 -2.9704 -0.5997 -0.5923 0.4627 0.4647 1.0352 1.0406 1.3352 1.3483 1.7752 1.7795 2.0837 2.0933 2.6820 2.6845 2.8121 2.8165 11.6971 11.7071 12.6171 12.6251 12.9306 12.9469 13.7635 13.7743 k =-0.1988 0.2154 0.2931 ( 2291 PWs) bands (ev): -17.7907 -17.7905 -15.5894 -15.5864 -14.9181 -14.9145 -14.7593 -14.7545 -7.0957 -7.0945 -4.3434 -4.3370 -3.9779 -3.9732 -2.9937 -2.9830 -0.5901 -0.5828 0.5141 0.5160 1.0323 1.0371 1.3631 1.3755 1.7645 1.7687 2.0642 2.0736 2.6883 2.6905 2.8236 2.8285 11.6699 11.6793 12.5886 12.5985 12.9110 12.9274 13.7561 13.7666 k =-0.1919 0.2080 0.2830 ( 2299 PWs) bands (ev): -17.8172 -17.8171 -15.5504 -15.5474 -14.9140 -14.9105 -14.7529 -14.7482 -7.1465 -7.1454 -4.3318 -4.3255 -3.9954 -3.9906 -3.0073 -2.9968 -0.5800 -0.5728 0.5671 0.5690 1.0263 1.0305 1.3922 1.4041 1.7537 1.7577 2.0454 2.0548 2.6936 2.6958 2.8347 2.8401 11.6401 11.6487 12.5486 12.5597 12.9038 12.9198 13.7489 13.7590 k =-0.1851 0.2006 0.2729 ( 2299 PWs) bands (ev): -17.8432 -17.8431 -15.5114 -15.5085 -14.9100 -14.9066 -14.7466 -14.7420 -7.1965 -7.1955 -4.3207 -4.3145 -4.0120 -4.0072 -3.0221 -3.0118 -0.5693 -0.5623 0.6215 0.6233 1.0177 1.0215 1.4222 1.4335 1.7428 1.7466 2.0274 2.0367 2.6984 2.7006 2.8452 2.8508 11.6076 11.6153 12.4993 12.5111 12.9075 12.9226 13.7419 13.7517 k =-0.1782 0.1931 0.2628 ( 2299 PWs) bands (ev): -17.8688 -17.8686 -15.4726 -15.4697 -14.9059 -14.9027 -14.7404 -14.7358 -7.2456 -7.2447 -4.3100 -4.3039 -4.0277 -4.0229 -3.0380 -3.0279 -0.5581 -0.5512 0.6768 0.6786 1.0070 1.0104 1.4528 1.4635 1.7320 1.7356 2.0101 2.0193 2.7031 2.7053 2.8545 2.8603 11.5720 11.5789 12.4438 12.4560 12.9196 12.9336 13.7351 13.7446 k =-0.1714 0.1857 0.2527 ( 2299 PWs) bands (ev): -17.8937 -17.8936 -15.4341 -15.4313 -14.9020 -14.8988 -14.7343 -14.7298 -7.2938 -7.2930 -4.2997 -4.2938 -4.0425 -4.0377 -3.0550 -3.0451 -0.5465 -0.5397 0.7329 0.7345 0.9946 0.9976 1.4835 1.4938 1.7214 1.7247 1.9935 2.0026 2.7079 2.7101 2.8626 2.8685 11.5334 11.5395 12.3847 12.3970 12.9379 12.9508 13.7284 13.7376 k =-0.1645 0.1783 0.2426 ( 2299 PWs) bands (ev): -17.9181 -17.9180 -15.3960 -15.3932 -14.8981 -14.8950 -14.7283 -14.7239 -7.3410 -7.3402 -4.2898 -4.2840 -4.0563 -4.0515 -3.0730 -3.0633 -0.5344 -0.5278 0.7893 0.7909 0.9808 0.9836 1.5142 1.5241 1.7111 1.7140 1.9776 1.9867 2.7128 2.7151 2.8693 2.8752 11.4918 11.4970 12.3240 12.3365 12.9607 12.9726 13.7218 13.7307 k =-0.1576 0.1709 0.2325 ( 2297 PWs) bands (ev): -17.9417 -17.9416 -15.3583 -15.3555 -14.8943 -14.8913 -14.7224 -14.7182 -7.3870 -7.3863 -4.2802 -4.2746 -4.0693 -4.0645 -3.0918 -3.0824 -0.5219 -0.5155 0.8455 0.8471 0.9661 0.9687 1.5447 1.5541 1.7013 1.7035 1.9623 1.9714 2.7180 2.7202 2.8746 2.8805 11.4472 11.4516 12.2632 12.2757 12.9871 12.9980 13.7152 13.7238 k =-0.1508 0.1634 0.2224 ( 2305 PWs) bands (ev): -17.9647 -17.9646 -15.3212 -15.3185 -14.8905 -14.8877 -14.7167 -14.7126 -7.4319 -7.4313 -4.2710 -4.2655 -4.0813 -4.0765 -3.1114 -3.1023 -0.5090 -0.5029 0.9002 0.9022 0.9518 0.9543 1.5748 1.5836 1.6921 1.6935 1.9478 1.9570 2.7234 2.7256 2.8785 2.8844 11.3997 11.4033 12.2033 12.2157 13.0162 13.0263 13.7086 13.7169 k =-0.1439 0.1560 0.2123 ( 2311 PWs) bands (ev): -17.9870 -17.9869 -15.2848 -15.2821 -14.8869 -14.8841 -14.7111 -14.7071 -7.4756 -7.4751 -4.2621 -4.2567 -4.0923 -4.0876 -3.1317 -3.1229 -0.4959 -0.4900 0.9290 0.9311 0.9633 0.9638 1.6039 1.6119 1.6835 1.6847 1.9341 1.9433 2.7289 2.7311 2.8811 2.8868 11.3497 11.3526 12.1450 12.1573 13.0476 13.0569 13.7020 13.7100 k =-0.1371 0.1486 0.2022 ( 2313 PWs) bands (ev): -18.0084 -18.0083 -15.2491 -15.2465 -14.8834 -14.8807 -14.7058 -14.7019 -7.5179 -7.5175 -4.2534 -4.2483 -4.1024 -4.0977 -3.1526 -3.1440 -0.4826 -0.4769 0.9154 0.9173 1.0151 1.0157 1.6309 1.6376 1.6753 1.6801 1.9211 1.9304 2.7347 2.7369 2.8824 2.8880 11.2975 11.2998 12.0889 12.1010 13.0808 13.0893 13.6953 13.7031 k =-0.1302 0.1411 0.1920 ( 2311 PWs) bands (ev): -18.0290 -18.0290 -15.2144 -15.2118 -14.8800 -14.8774 -14.7006 -14.6968 -7.5589 -7.5585 -4.2451 -4.2401 -4.1115 -4.1069 -3.1740 -3.1656 -0.4691 -0.4636 0.8993 0.9012 1.0677 1.0685 1.6470 1.6559 1.6737 1.6873 1.9089 1.9184 2.7406 2.7428 2.8825 2.8879 11.2435 11.2452 12.0352 12.0471 13.1153 13.1232 13.6886 13.6961 k =-0.1234 0.1337 0.1819 ( 2315 PWs) bands (ev): -18.0488 -18.0487 -15.1806 -15.1781 -14.8767 -14.8743 -14.6956 -14.6920 -7.5983 -7.5980 -4.2370 -4.2322 -4.1197 -4.1152 -3.1956 -3.1876 -0.4556 -0.4503 0.8830 0.8848 1.1189 1.1198 1.6472 1.6544 1.6940 1.7081 1.8976 1.9074 2.7466 2.7488 2.8815 2.8867 11.1882 11.1895 11.9842 11.9957 13.1508 13.1581 13.6819 13.6890 k =-0.1165 0.1263 0.1718 ( 2307 PWs) bands (ev): -18.0677 -18.0676 -15.1478 -15.1454 -14.8735 -14.8713 -14.6907 -14.6873 -7.6362 -7.6359 -4.2292 -4.2246 -4.1269 -4.1225 -3.2174 -3.2097 -0.4421 -0.4370 0.8670 0.8687 1.1677 1.1687 1.6433 1.6487 1.7193 1.7328 1.8870 1.8974 2.7527 2.7548 2.8795 2.8846 11.1322 11.1331 11.9360 11.9471 13.1870 13.1937 13.6752 13.6820 k =-0.1097 0.1189 0.1617 ( 2299 PWs) bands (ev): -18.0856 -18.0856 -15.1163 -15.1140 -14.8705 -14.8684 -14.6861 -14.6829 -7.6725 -7.6722 -4.2217 -4.2173 -4.1332 -4.1289 -3.2392 -3.2318 -0.4286 -0.4238 0.8514 0.8529 1.2134 1.2146 1.6397 1.6439 1.7440 1.7578 1.8773 1.8885 2.7588 2.7608 2.8767 2.8815 11.0760 11.0765 11.8907 11.9013 13.2235 13.2297 13.6685 13.6750 k =-0.1028 0.1114 0.1516 ( 2295 PWs) bands (ev): -18.1026 -18.1026 -15.0860 -15.0838 -14.8677 -14.8656 -14.6818 -14.6787 -7.7070 -7.7068 -4.2145 -4.2103 -4.1386 -4.1345 -3.2609 -3.2539 -0.4153 -0.4108 0.8362 0.8377 1.2553 1.2567 1.6377 1.6411 1.7673 1.7821 1.8685 1.8811 2.7648 2.7667 2.8731 2.8778 11.0201 11.0204 11.8482 11.8582 13.2600 13.2657 13.6618 13.6680 k =-0.0960 0.1040 0.1415 ( 2289 PWs) bands (ev): -18.1187 -18.1186 -15.0571 -15.0550 -14.8650 -14.8631 -14.6776 -14.6747 -7.7398 -7.7396 -4.2077 -4.2037 -4.1432 -4.1392 -3.2824 -3.2756 -0.4023 -0.3980 0.8218 0.8232 1.2926 1.2943 1.6383 1.6409 1.7883 1.8051 1.8608 1.8756 2.7707 2.7726 2.8690 2.8734 10.9651 10.9653 11.8085 11.8179 13.2961 13.3013 13.6553 13.6611 k =-0.0891 0.0966 0.1314 ( 2293 PWs) bands (ev): -18.1337 -18.1337 -15.0298 -15.0278 -14.8624 -14.8606 -14.6738 -14.6710 -7.7707 -7.7706 -4.2011 -4.1974 -4.1470 -4.1431 -3.3034 -3.2970 -0.3897 -0.3856 0.8081 0.8093 1.3245 1.3265 1.6421 1.6442 1.8059 1.8259 1.8550 1.8732 2.7764 2.7782 2.8644 2.8686 10.9116 10.9117 11.7716 11.7804 13.3315 13.3363 13.6489 13.6543 k =-0.0822 0.0891 0.1213 ( 2289 PWs) bands (ev): -18.1477 -18.1477 -15.0039 -15.0020 -14.8600 -14.8584 -14.6701 -14.6675 -7.7997 -7.7996 -4.1950 -4.1914 -4.1500 -4.1463 -3.3238 -3.3177 -0.3775 -0.3737 0.7952 0.7963 1.3504 1.3527 1.6497 1.6514 1.8179 1.8378 1.8575 1.8759 2.7818 2.7836 2.8595 2.8634 10.8600 10.8601 11.7375 11.7456 13.3660 13.3704 13.6428 13.6478 k =-0.0754 0.0817 0.1112 ( 2289 PWs) bands (ev): -18.1607 -18.1606 -14.9798 -14.9780 -14.8578 -14.8563 -14.6667 -14.6643 -7.8266 -7.8265 -4.1892 -4.1858 -4.1523 -4.1488 -3.3434 -3.3377 -0.3658 -0.3623 0.7831 0.7842 1.3702 1.3726 1.6612 1.6626 1.8232 1.8359 1.8731 1.8845 2.7871 2.7887 2.8545 2.8581 10.8109 10.8109 11.7061 11.7136 13.3991 13.4031 13.6369 13.6415 k =-0.0685 0.0743 0.1011 ( 2289 PWs) bands (ev): -18.1726 -18.1725 -14.9574 -14.9558 -14.8558 -14.8544 -14.6636 -14.6614 -7.8515 -7.8514 -4.1838 -4.1807 -4.1539 -4.1508 -3.3620 -3.3568 -0.3548 -0.3516 0.7720 0.7730 1.3842 1.3867 1.6761 1.6774 1.8238 1.8314 1.8906 1.8971 2.7920 2.7935 2.8494 2.8527 10.7645 10.7646 11.6775 11.6842 13.4305 13.4341 13.6313 13.6356 k =-0.0617 0.0669 0.0910 ( 2287 PWs) bands (ev): -18.1834 -18.1834 -14.9369 -14.9354 -14.8539 -14.8527 -14.6608 -14.6587 -7.8742 -7.8742 -4.1788 -4.1760 -4.1550 -4.1521 -3.3795 -3.3747 -0.3445 -0.3416 0.7619 0.7628 1.3934 1.3958 1.6934 1.6946 1.8222 1.8269 1.9072 1.9111 2.7965 2.7979 2.8444 2.8474 10.7215 10.7216 11.6515 11.6576 13.4600 13.4633 13.6262 13.6300 k =-0.0548 0.0594 0.0809 ( 2283 PWs) bands (ev): -18.1931 -18.1931 -14.9183 -14.9169 -14.8522 -14.8511 -14.6582 -14.6564 -7.8947 -7.8947 -4.1743 -4.1717 -4.1556 -4.1530 -3.3958 -3.3914 -0.3350 -0.3324 0.7527 0.7535 1.3988 1.4011 1.7118 1.7130 1.8198 1.8229 1.9224 1.9249 2.8007 2.8018 2.8396 2.8423 10.6820 10.6822 11.6283 11.6338 13.4871 13.4902 13.6217 13.6250 k =-0.0480 0.0520 0.0708 ( 2281 PWs) bands (ev): -18.2017 -18.2017 -14.9017 -14.9004 -14.8507 -14.8497 -14.6559 -14.6543 -7.9130 -7.9129 -4.1703 -4.1680 -4.1557 -4.1535 -3.4105 -3.4067 -0.3264 -0.3241 0.7446 0.7453 1.4015 1.4037 1.7302 1.7314 1.8174 1.8195 1.9360 1.9378 2.8044 2.8054 2.8352 2.8376 10.6465 10.6466 11.6079 11.6126 13.5117 13.5144 13.6176 13.6206 k =-0.0411 0.0446 0.0606 ( 2279 PWs) bands (ev): -18.2092 -18.2092 -14.8872 -14.8861 -14.8493 -14.8485 -14.6539 -14.6525 -7.9289 -7.9289 -4.1669 -4.1649 -4.1554 -4.1537 -3.4237 -3.4203 -0.3188 -0.3168 0.7376 0.7382 1.4026 1.4045 1.7475 1.7487 1.8153 1.8168 1.9479 1.9493 2.8076 2.8084 2.8312 2.8334 10.6151 10.6152 11.5902 11.5942 13.5333 13.5358 13.6144 13.6168 k =-0.0343 0.0371 0.0505 ( 2279 PWs) bands (ev): -18.2155 -18.2155 -14.8748 -14.8738 -14.8481 -14.8475 -14.6521 -14.6510 -7.9425 -7.9424 -4.1640 -4.1623 -4.1548 -4.1536 -3.4350 -3.4322 -0.3122 -0.3105 0.7316 0.7321 1.4026 1.4042 1.7629 1.7640 1.8138 1.8148 1.9582 1.9594 2.8102 2.8108 2.8279 2.8298 10.5882 10.5883 11.5752 11.5786 13.5516 13.5538 13.6121 13.6140 k =-0.0274 0.0297 0.0404 ( 2283 PWs) bands (ev): -18.2207 -18.2207 -14.8647 -14.8638 -14.8470 -14.8466 -14.6507 -14.6498 -7.9536 -7.9536 -4.1618 -4.1604 -4.1540 -4.1532 -3.4445 -3.4422 -0.3067 -0.3053 0.7267 0.7271 1.4020 1.4033 1.7755 1.7765 1.8131 1.8138 1.9667 1.9676 2.8121 2.8125 2.8254 2.8269 10.5659 10.5660 11.5630 11.5657 13.5661 13.5680 13.6109 13.6124 k =-0.0206 0.0223 0.0303 ( 2291 PWs) bands (ev): -18.2248 -18.2248 -14.8569 -14.8562 -14.8460 -14.8457 -14.6496 -14.6488 -7.9623 -7.9623 -4.1602 -4.1591 -4.1531 -4.1528 -3.4519 -3.4502 -0.3023 -0.3013 0.7229 0.7232 1.4013 1.4023 1.7848 1.7855 1.8135 1.8139 1.9733 1.9741 2.8133 2.8135 2.8237 2.8249 10.5484 10.5484 11.5535 11.5555 13.5764 13.5780 13.6112 13.6122 k =-0.0137 0.0149 0.0202 ( 2293 PWs) bands (ev): -18.2277 -18.2277 -14.8516 -14.8511 -14.8449 -14.8448 -14.6487 -14.6482 -7.9686 -7.9686 -4.1590 -4.1583 -4.1524 -4.1522 -3.4572 -3.4560 -0.2991 -0.2984 0.7201 0.7203 1.4007 1.4014 1.7905 1.7910 1.8149 1.8152 1.9782 1.9787 2.8137 2.8139 2.8230 2.8238 10.5358 10.5358 11.5469 11.5482 13.5827 13.5838 13.6128 13.6134 k =-0.0069 0.0074 0.0101 ( 2295 PWs) bands (ev): -18.2294 -18.2294 -14.8489 -14.8487 -14.8437 -14.8437 -14.6481 -14.6479 -7.9723 -7.9723 -4.1583 -4.1580 -4.1519 -4.1518 -3.4603 -3.4597 -0.2971 -0.2967 0.7185 0.7186 1.4003 1.4007 1.7932 1.7935 1.8166 1.8167 1.9812 1.9814 2.8137 2.8139 2.8228 2.8232 10.5282 10.5282 11.5430 11.5437 13.5858 13.5863 13.6146 13.6149 k = 0.0000 0.0000 0.0000 ( 2293 PWs) bands (ev): -18.2300 -18.2300 -14.8481 -14.8481 -14.8432 -14.8432 -14.6479 -14.6479 -7.9736 -7.9736 -4.1580 -4.1580 -4.1517 -4.1517 -3.4611 -3.4611 -0.2963 -0.2963 0.7180 0.7180 1.4003 1.4003 1.7941 1.7941 1.8174 1.8174 1.9823 1.9823 2.8138 2.8138 2.8230 2.8230 10.5256 10.5256 11.5420 11.5420 13.5868 13.5868 13.6155 13.6155 k = 0.0000 0.0000 0.0000 ( 2293 PWs) bands (ev): -18.2300 -18.2300 -14.8481 -14.8481 -14.8432 -14.8432 -14.6479 -14.6479 -7.9736 -7.9736 -4.1580 -4.1580 -4.1517 -4.1517 -3.4611 -3.4611 -0.2963 -0.2963 0.7180 0.7180 1.4003 1.4003 1.7941 1.7941 1.8174 1.8174 1.9823 1.9823 2.8138 2.8138 2.8230 2.8230 10.5256 10.5256 11.5420 11.5420 13.5868 13.5868 13.6155 13.6155 k = 0.0104 0.0096-0.0000 ( 2293 PWs) bands (ev): -18.2294 -18.2294 -14.8482 -14.8482 -14.8433 -14.8433 -14.6494 -14.6494 -7.9717 -7.9717 -4.1571 -4.1571 -4.1508 -4.1508 -3.4619 -3.4619 -0.2956 -0.2956 0.7172 0.7172 1.4003 1.4003 1.7933 1.7933 1.8165 1.8165 1.9804 1.9804 2.8137 2.8137 2.8229 2.8229 10.5282 10.5282 11.5437 11.5437 13.5854 13.5854 13.6140 13.6140 k = 0.0208 0.0192-0.0000 ( 2285 PWs) bands (ev): -18.2274 -18.2274 -14.8486 -14.8486 -14.8436 -14.8436 -14.6540 -14.6540 -7.9659 -7.9659 -4.1546 -4.1546 -4.1483 -4.1483 -3.4643 -3.4643 -0.2934 -0.2934 0.7147 0.7147 1.4004 1.4004 1.7908 1.7908 1.8141 1.8141 1.9750 1.9750 2.8136 2.8136 2.8230 2.8230 10.5360 10.5360 11.5490 11.5490 13.5812 13.5812 13.6097 13.6097 k = 0.0312 0.0288-0.0000 ( 2281 PWs) bands (ev): -18.2242 -18.2242 -14.8492 -14.8492 -14.8442 -14.8442 -14.6616 -14.6616 -7.9564 -7.9564 -4.1503 -4.1503 -4.1440 -4.1440 -3.4684 -3.4684 -0.2898 -0.2898 0.7105 0.7105 1.4005 1.4005 1.7866 1.7866 1.8099 1.8099 1.9660 1.9660 2.8135 2.8135 2.8230 2.8230 10.5490 10.5490 11.5577 11.5577 13.5741 13.5741 13.6025 13.6025 k = 0.0417 0.0384-0.0000 ( 2281 PWs) bands (ev): -18.2197 -18.2197 -14.8500 -14.8500 -14.8450 -14.8450 -14.6722 -14.6722 -7.9432 -7.9432 -4.1444 -4.1444 -4.1380 -4.1380 -3.4740 -3.4740 -0.2847 -0.2847 0.7047 0.7047 1.4005 1.4005 1.7808 1.7808 1.8041 1.8041 1.9535 1.9535 2.8133 2.8134 2.8230 2.8230 10.5670 10.5670 11.5700 11.5700 13.5643 13.5643 13.5925 13.5925 k = 0.0521 0.0481-0.0000 ( 2277 PWs) bands (ev): -18.2138 -18.2138 -14.8510 -14.8510 -14.8461 -14.8461 -14.6857 -14.6857 -7.9262 -7.9262 -4.1368 -4.1368 -4.1304 -4.1304 -3.4812 -3.4812 -0.2782 -0.2782 0.6973 0.6973 1.4005 1.4005 1.7732 1.7732 1.7965 1.7965 1.9377 1.9377 2.8132 2.8132 2.8231 2.8231 10.5900 10.5900 11.5856 11.5856 13.5519 13.5519 13.5799 13.5799 k = 0.0625 0.0577-0.0000 ( 2281 PWs) bands (ev): -18.2067 -18.2067 -14.8523 -14.8523 -14.8474 -14.8474 -14.7021 -14.7021 -7.9056 -7.9056 -4.1275 -4.1275 -4.1211 -4.1211 -3.4900 -3.4900 -0.2703 -0.2703 0.6883 0.6883 1.4003 1.4003 1.7639 1.7639 1.7873 1.7873 1.9186 1.9186 2.8132 2.8132 2.8233 2.8233 10.6179 10.6179 11.6045 11.6045 13.5369 13.5369 13.5647 13.5647 k = 0.0729 0.0673-0.0000 ( 2277 PWs) bands (ev): -18.1983 -18.1983 -14.8538 -14.8538 -14.8489 -14.8489 -14.7214 -14.7214 -7.8814 -7.8814 -4.1167 -4.1167 -4.1102 -4.1102 -3.5004 -3.5004 -0.2610 -0.2610 0.6779 0.6779 1.3998 1.3998 1.7529 1.7529 1.7763 1.7763 1.8966 1.8966 2.8133 2.8133 2.8236 2.8236 10.6506 10.6506 11.6266 11.6266 13.5196 13.5196 13.5471 13.5471 k = 0.0833 0.0769-0.0000 ( 2285 PWs) bands (ev): -18.1886 -18.1886 -14.8556 -14.8556 -14.8506 -14.8506 -14.7433 -14.7433 -7.8537 -7.8537 -4.1042 -4.1042 -4.0977 -4.0977 -3.5123 -3.5123 -0.2503 -0.2503 0.6659 0.6659 1.3989 1.3989 1.7400 1.7400 1.7634 1.7634 1.8718 1.8718 2.8135 2.8135 2.8242 2.8242 10.6879 10.6879 11.6519 11.6519 13.5001 13.5001 13.5273 13.5273 k = 0.0938 0.0865-0.0000 ( 2285 PWs) bands (ev): -18.1777 -18.1777 -14.8575 -14.8575 -14.8525 -14.8525 -14.7680 -14.7680 -7.8226 -7.8226 -4.0901 -4.0901 -4.0836 -4.0836 -3.5258 -3.5258 -0.2382 -0.2382 0.6527 0.6527 1.3973 1.3973 1.7254 1.7254 1.7488 1.7488 1.8446 1.8446 2.8141 2.8141 2.8250 2.8250 10.7297 10.7297 11.6803 11.6803 13.4786 13.4786 13.5054 13.5054 k = 0.1042 0.0961-0.0000 ( 2285 PWs) bands (ev): -18.1655 -18.1655 -14.8597 -14.8597 -14.8546 -14.8546 -14.7951 -14.7951 -7.7883 -7.7883 -4.0746 -4.0746 -4.0679 -4.0679 -3.5409 -3.5409 -0.2248 -0.2248 0.6381 0.6381 1.3949 1.3949 1.7089 1.7089 1.7324 1.7324 1.8153 1.8153 2.8149 2.8149 2.8261 2.8261 10.7757 10.7757 11.7115 11.7115 13.4552 13.4552 13.4817 13.4817 k = 0.1146 0.1057-0.0000 ( 2285 PWs) bands (ev): -18.1520 -18.1520 -14.8621 -14.8621 -14.8569 -14.8569 -14.8246 -14.8246 -7.7507 -7.7507 -4.0575 -4.0575 -4.0508 -4.0508 -3.5575 -3.5575 -0.2100 -0.2100 0.6223 0.6223 1.3914 1.3914 1.6906 1.6906 1.7141 1.7141 1.7843 1.7843 2.8162 2.8162 2.8275 2.8275 10.8258 10.8258 11.7455 11.7455 13.4301 13.4301 13.4562 13.4562 k = 0.1250 0.1153-0.0000 ( 2281 PWs) bands (ev): -18.1372 -18.1372 -14.8656 -14.8656 -14.8594 -14.8594 -14.8556 -14.8556 -7.7101 -7.7101 -4.0389 -4.0389 -4.0322 -4.0322 -3.5757 -3.5757 -0.1940 -0.1940 0.6055 0.6055 1.3862 1.3862 1.6705 1.6705 1.6941 1.6941 1.7522 1.7522 2.8179 2.8179 2.8294 2.8294 10.8797 10.8797 11.7822 11.7822 13.4035 13.4035 13.4292 13.4292 k = 0.1354 0.1249-0.0000 ( 2273 PWs) bands (ev): -18.1213 -18.1213 -14.8916 -14.8916 -14.8664 -14.8664 -14.8620 -14.8620 -7.6665 -7.6665 -4.0190 -4.0190 -4.0121 -4.0121 -3.5953 -3.5953 -0.1767 -0.1767 0.5876 0.5876 1.3790 1.3790 1.6486 1.6486 1.6722 1.6722 1.7197 1.7197 2.8200 2.8200 2.8317 2.8317 10.9373 10.9373 11.8213 11.8213 13.3757 13.3757 13.4010 13.4010 k = 0.1458 0.1346-0.0000 ( 2269 PWs) bands (ev): -18.1041 -18.1041 -14.9277 -14.9277 -14.8695 -14.8695 -14.8648 -14.8648 -7.6201 -7.6201 -3.9977 -3.9977 -3.9908 -3.9908 -3.6165 -3.6165 -0.1582 -0.1582 0.5688 0.5688 1.3691 1.3691 1.6250 1.6250 1.6485 1.6485 1.6874 1.6874 2.8227 2.8227 2.8345 2.8345 10.9983 10.9983 11.8627 11.8627 13.3467 13.3467 13.3716 13.3716 k = 0.1562 0.1442-0.0000 ( 2270 PWs) bands (ev): -18.0856 -18.0856 -14.9660 -14.9660 -14.8725 -14.8725 -14.8677 -14.8677 -7.5710 -7.5710 -3.9751 -3.9751 -3.9681 -3.9681 -3.6391 -3.6391 -0.1386 -0.1386 0.5493 0.5493 1.3556 1.3556 1.5999 1.5999 1.6230 1.6230 1.6561 1.6561 2.8259 2.8259 2.8377 2.8377 11.0625 11.0625 11.9061 11.9061 13.3167 13.3167 13.3412 13.3412 k = 0.1667 0.1538-0.0000 ( 2286 PWs) bands (ev): -18.0660 -18.0660 -15.0062 -15.0062 -14.8756 -14.8756 -14.8708 -14.8708 -7.5193 -7.5193 -3.9514 -3.9514 -3.9442 -3.9442 -3.6633 -3.6633 -0.1178 -0.1178 0.5291 0.5291 1.3378 1.3378 1.5734 1.5734 1.5958 1.5958 1.6267 1.6267 2.8297 2.8297 2.8415 2.8415 11.1295 11.1295 11.9514 11.9514 13.2860 13.2860 13.3101 13.3101 k = 0.1771 0.1634-0.0000 ( 2274 PWs) bands (ev): -18.0452 -18.0452 -15.0481 -15.0481 -14.8788 -14.8788 -14.8740 -14.8740 -7.4652 -7.4652 -3.9264 -3.9264 -3.9191 -3.9191 -3.6889 -3.6889 -0.0960 -0.0960 0.5084 0.5084 1.3151 1.3151 1.5456 1.5456 1.5670 1.5670 1.6001 1.6001 2.8340 2.8340 2.8459 2.8459 11.1993 11.1993 11.9985 11.9985 13.2547 13.2547 13.2784 13.2784 k = 0.1875 0.1730-0.0000 ( 2262 PWs) bands (ev): -18.0231 -18.0231 -15.0917 -15.0917 -14.8820 -14.8820 -14.8772 -14.8772 -7.4088 -7.4088 -3.9003 -3.9003 -3.8929 -3.8929 -3.7160 -3.7160 -0.0732 -0.0732 0.4874 0.4874 1.2871 1.2871 1.5164 1.5164 1.5366 1.5366 1.5767 1.5767 2.8390 2.8390 2.8507 2.8507 11.2714 11.2714 12.0470 12.0470 13.2230 13.2230 13.2462 13.2462 k = 0.1979 0.1826 0.0000 ( 2262 PWs) bands (ev): -17.9999 -17.9999 -15.1368 -15.1368 -14.8854 -14.8854 -14.8806 -14.8806 -7.3502 -7.3502 -3.8733 -3.8733 -3.8657 -3.8657 -3.7446 -3.7446 -0.0495 -0.0495 0.4662 0.4662 1.2540 1.2540 1.4857 1.4857 1.5047 1.5047 1.5567 1.5567 2.8444 2.8444 2.8561 2.8561 11.3456 11.3456 12.0968 12.0968 13.1910 13.1910 13.2138 13.2138 k = 0.2083 0.1922-0.0000 ( 2262 PWs) bands (ev): -17.9756 -17.9756 -15.1832 -15.1832 -14.8888 -14.8888 -14.8840 -14.8840 -7.2896 -7.2896 -3.8455 -3.8455 -3.8376 -3.8376 -3.7745 -3.7745 -0.0251 -0.0251 0.4451 0.4451 1.2164 1.2164 1.4534 1.4534 1.4715 1.4715 1.5399 1.5399 2.8504 2.8504 2.8620 2.8620 11.4217 11.4217 12.1475 12.1475 13.1589 13.1589 13.1812 13.1812 k = 0.2188 0.2018-0.0000 ( 2262 PWs) bands (ev): -17.9501 -17.9501 -15.2310 -15.2310 -14.8923 -14.8923 -14.8875 -14.8875 -7.2271 -7.2271 -3.8182 -3.8182 -3.8089 -3.8089 -3.8043 -3.8043 -0.0001 -0.0001 0.4242 0.4242 1.1752 1.1752 1.4198 1.4198 1.4370 1.4370 1.5256 1.5256 2.8569 2.8569 2.8683 2.8683 11.4994 11.4994 12.1991 12.1991 13.1267 13.1267 13.1486 13.1486 k = 0.2292 0.2114 0.0000 ( 2262 PWs) bands (ev): -17.9236 -17.9236 -15.2798 -15.2798 -14.8958 -14.8958 -14.8910 -14.8910 -7.1629 -7.1629 -3.8399 -3.8399 -3.7863 -3.7863 -3.7788 -3.7788 0.0252 0.0252 0.4039 0.4039 1.1311 1.1311 1.3850 1.3850 1.4015 1.4015 1.5129 1.5129 2.8639 2.8639 2.8750 2.8750 11.5783 11.5783 12.2512 12.2512 13.0947 13.0947 13.1162 13.1162 k = 0.2396 0.2211-0.0000 ( 2270 PWs) bands (ev): -17.8959 -17.8959 -15.3297 -15.3297 -14.8994 -14.8994 -14.8945 -14.8945 -7.0970 -7.0970 -3.8742 -3.8742 -3.7563 -3.7563 -3.7484 -3.7484 0.0506 0.0506 0.3845 0.3845 1.0849 1.0849 1.3491 1.3491 1.3649 1.3649 1.5014 1.5014 2.8713 2.8713 2.8822 2.8822 11.6582 11.6582 12.3036 12.3036 13.0629 13.0629 13.0840 13.0840 k = 0.2500 0.2307-0.0000 ( 2278 PWs) bands (ev): -17.8672 -17.8672 -15.3805 -15.3805 -14.9029 -14.9029 -14.8981 -14.8981 -7.0296 -7.0296 -3.9101 -3.9101 -3.7256 -3.7256 -3.7175 -3.7175 0.0754 0.0754 0.3667 0.3667 1.0374 1.0374 1.3123 1.3123 1.3275 1.3275 1.4903 1.4903 2.8790 2.8790 2.8897 2.8897 11.7387 11.7387 12.3560 12.3560 13.0314 13.0314 13.0521 13.0521 k = 0.2604 0.2403-0.0000 ( 2278 PWs) bands (ev): -17.8375 -17.8375 -15.4321 -15.4321 -14.9065 -14.9065 -14.9016 -14.9016 -6.9608 -6.9608 -3.9476 -3.9476 -3.6944 -3.6944 -3.6861 -3.6861 0.0989 0.0989 0.3513 0.3513 0.9890 0.9890 1.2749 1.2749 1.2894 1.2894 1.4794 1.4794 2.8871 2.8871 2.8975 2.8975 11.8197 11.8197 12.4083 12.4083 13.0005 13.0005 13.0208 13.0208 k = 0.2708 0.2499-0.0000 ( 2278 PWs) bands (ev): -17.8067 -17.8067 -15.4843 -15.4843 -14.9100 -14.9100 -14.9052 -14.9052 -6.8907 -6.8907 -3.9865 -3.9865 -3.6629 -3.6629 -3.6544 -3.6544 0.1199 0.1199 0.3396 0.3396 0.9402 0.9402 1.2369 1.2369 1.2509 1.2509 1.4682 1.4682 2.8955 2.8955 2.9056 2.9056 11.9007 11.9007 12.4601 12.4601 12.9701 12.9701 12.9900 12.9900 k = 0.2812 0.2595-0.0000 ( 2270 PWs) bands (ev): -17.7750 -17.7750 -15.5370 -15.5370 -14.9135 -14.9135 -14.9087 -14.9087 -6.8196 -6.8196 -4.0269 -4.0269 -3.6312 -3.6312 -3.6225 -3.6225 0.1366 0.1366 0.3334 0.3334 0.8915 0.8915 1.1986 1.1986 1.2120 1.2120 1.4566 1.4566 2.9041 2.9041 2.9138 2.9138 11.9815 11.9815 12.5112 12.5112 12.9405 12.9405 12.9600 12.9600 k = 0.2917 0.2691-0.0000 ( 2270 PWs) bands (ev): -17.7424 -17.7424 -15.5903 -15.5903 -14.9169 -14.9169 -14.9121 -14.9121 -6.7474 -6.7474 -4.0689 -4.0689 -3.5995 -3.5995 -3.5905 -3.5905 0.1471 0.1471 0.3346 0.3346 0.8431 0.8431 1.1602 1.1602 1.1730 1.1730 1.4443 1.4443 2.9128 2.9128 2.9222 2.9222 12.0616 12.0616 12.5613 12.5613 12.9116 12.9116 12.9307 12.9307 k = 0.3021 0.2787-0.0000 ( 2266 PWs) bands (ev): -17.7088 -17.7088 -15.6438 -15.6438 -14.9203 -14.9203 -14.9155 -14.9155 -6.6743 -6.6743 -4.1123 -4.1123 -3.5678 -3.5678 -3.5587 -3.5587 0.1503 0.1503 0.3443 0.3443 0.7953 0.7953 1.1218 1.1218 1.1340 1.1340 1.4312 1.4312 2.9216 2.9216 2.9307 2.9307 12.1408 12.1408 12.6103 12.6103 12.8836 12.8836 12.9022 12.9022 k = 0.3125 0.2883-0.0000 ( 2262 PWs) bands (ev): -17.6745 -17.6745 -15.6975 -15.6975 -14.9236 -14.9236 -14.9188 -14.9188 -6.6005 -6.6005 -4.1572 -4.1572 -3.5363 -3.5363 -3.5270 -3.5270 0.1472 0.1472 0.3617 0.3617 0.7486 0.7486 1.0836 1.0836 1.0953 1.0953 1.4172 1.4172 2.9304 2.9304 2.9392 2.9392 12.2188 12.2188 12.6577 12.6577 12.8567 12.8567 12.8748 12.8748 k = 0.3229 0.2979-0.0000 ( 2262 PWs) bands (ev): -17.6394 -17.6394 -15.7513 -15.7513 -14.9268 -14.9268 -14.9220 -14.9220 -6.5261 -6.5261 -4.2035 -4.2035 -3.5053 -3.5053 -3.4957 -3.4957 0.1394 0.1394 0.3847 0.3847 0.7031 0.7031 1.0459 1.0459 1.0570 1.0570 1.4022 1.4022 2.9392 2.9392 2.9476 2.9476 12.2951 12.2951 12.7034 12.7034 12.8309 12.8309 12.8483 12.8483 k = 0.3333 0.3075-0.0000 ( 2266 PWs) bands (ev): -17.6036 -17.6036 -15.8050 -15.8050 -14.9299 -14.9299 -14.9251 -14.9251 -6.4511 -6.4511 -4.2514 -4.2514 -3.4747 -3.4747 -3.4650 -3.4650 0.1290 0.1290 0.4114 0.4114 0.6594 0.6594 1.0088 1.0088 1.0193 1.0193 1.3862 1.3862 2.9479 2.9479 2.9559 2.9559 12.3694 12.3694 12.7463 12.7463 12.8072 12.8072 12.8230 12.8230 k = 0.3438 0.3172 0.0000 ( 2266 PWs) bands (ev): -17.5672 -17.5672 -15.8585 -15.8585 -14.9329 -14.9329 -14.9280 -14.9280 -6.3757 -6.3757 -4.3007 -4.3007 -3.4448 -3.4448 -3.4349 -3.4349 0.1174 0.1174 0.4398 0.4398 0.6181 0.6181 0.9725 0.9725 0.9825 0.9825 1.3690 1.3690 2.9564 2.9564 2.9640 2.9640 12.4415 12.4415 12.7728 12.7728 12.7971 12.7971 12.8008 12.8008 k = 0.3542 0.3268-0.0000 ( 2266 PWs) bands (ev): -17.5303 -17.5303 -15.9116 -15.9116 -14.9357 -14.9357 -14.9309 -14.9309 -6.3001 -6.3001 -4.3515 -4.3515 -3.4158 -3.4158 -3.4056 -3.4056 0.1052 0.1052 0.4674 0.4674 0.5812 0.5812 0.9373 0.9373 0.9468 0.9468 1.3506 1.3506 2.9647 2.9647 2.9720 2.9720 12.5108 12.5108 12.7562 12.7562 12.7757 12.7757 12.8332 12.8332 k = 0.3646 0.3364-0.0000 ( 2266 PWs) bands (ev): -17.4930 -17.4930 -15.9643 -15.9643 -14.9384 -14.9384 -14.9336 -14.9336 -6.2243 -6.2243 -4.4036 -4.4036 -3.3878 -3.3878 -3.3774 -3.3774 0.0933 0.0933 0.4853 0.4853 0.5571 0.5571 0.9033 0.9033 0.9123 0.9123 1.3311 1.3311 2.9727 2.9727 2.9796 2.9796 12.5772 12.5772 12.7358 12.7358 12.7541 12.7541 12.8701 12.8701 k = 0.3750 0.3460-0.0000 ( 2274 PWs) bands (ev): -17.4554 -17.4554 -16.0162 -16.0162 -14.9410 -14.9410 -14.9361 -14.9361 -6.1485 -6.1485 -4.4572 -4.4572 -3.3609 -3.3609 -3.3504 -3.3504 0.0818 0.0818 0.4746 0.4746 0.5646 0.5646 0.8708 0.8708 0.8793 0.8793 1.3104 1.3104 2.9804 2.9804 2.9869 2.9869 12.6401 12.6401 12.7163 12.7163 12.7338 12.7338 12.9050 12.9050 k = 0.3854 0.3556-0.0000 ( 2282 PWs) bands (ev): -17.4177 -17.4177 -16.0673 -16.0673 -14.9434 -14.9434 -14.9385 -14.9385 -6.0728 -6.0728 -4.5120 -4.5120 -3.3354 -3.3354 -3.3247 -3.3247 0.0710 0.0710 0.4465 0.4465 0.5921 0.5921 0.8399 0.8399 0.8480 0.8480 1.2885 1.2885 2.9877 2.9877 2.9938 2.9938 12.6923 12.6923 12.7048 12.7048 12.7152 12.7152 12.9374 12.9374 k = 0.3958 0.3652-0.0000 ( 2282 PWs) bands (ev): -17.3802 -17.3802 -16.1171 -16.1171 -14.9456 -14.9456 -14.9407 -14.9407 -5.9974 -5.9974 -4.5681 -4.5681 -3.3114 -3.3114 -3.3005 -3.3005 0.0612 0.0612 0.4159 0.4159 0.6249 0.6249 0.8110 0.8110 0.8186 0.8186 1.2654 1.2654 2.9945 2.9945 3.0003 3.0003 12.6796 12.6796 12.6973 12.6973 12.7566 12.7566 12.9672 12.9672 k = 0.4062 0.3748-0.0000 ( 2274 PWs) bands (ev): -17.3431 -17.3431 -16.1655 -16.1655 -14.9476 -14.9476 -14.9428 -14.9428 -5.9225 -5.9225 -4.6254 -4.6254 -3.2891 -3.2891 -3.2780 -3.2780 0.0524 0.0524 0.3863 0.3863 0.6595 0.6595 0.7841 0.7841 0.7913 0.7913 1.2412 1.2412 3.0009 3.0009 3.0063 3.0063 12.6642 12.6642 12.6815 12.6815 12.8079 12.8079 12.9941 12.9941 k = 0.4167 0.3844-0.0000 ( 2274 PWs) bands (ev): -17.3067 -17.3067 -16.2120 -16.2120 -14.9494 -14.9494 -14.9446 -14.9446 -5.8482 -5.8482 -4.6837 -4.6837 -3.2687 -3.2687 -3.2574 -3.2574 0.0447 0.0447 0.3587 0.3587 0.6947 0.6947 0.7595 0.7595 0.7662 0.7662 1.2158 1.2158 3.0067 3.0067 3.0118 3.0118 12.6502 12.6502 12.6671 12.6671 12.8551 12.8551 13.0180 13.0180 k = 0.4271 0.3940-0.0000 ( 2282 PWs) bands (ev): -17.2715 -17.2715 -16.2562 -16.2562 -14.9511 -14.9511 -14.9462 -14.9462 -5.7748 -5.7748 -4.7428 -4.7428 -3.2502 -3.2502 -3.2388 -3.2388 0.0381 0.0381 0.3336 0.3336 0.7289 0.7289 0.7385 0.7385 0.7437 0.7437 1.1893 1.1893 3.0120 3.0120 3.0167 3.0167 12.6376 12.6376 12.6544 12.6544 12.8978 12.8978 13.0387 13.0387 k = 0.4375 0.4037-0.0000 ( 2290 PWs) bands (ev): -17.2381 -17.2381 -16.2974 -16.2974 -14.9525 -14.9525 -14.9477 -14.9477 -5.7028 -5.7028 -4.8024 -4.8024 -3.2339 -3.2339 -3.2223 -3.2223 0.0326 0.0326 0.3112 0.3112 0.7171 0.7171 0.7237 0.7237 0.7664 0.7664 1.1618 1.1618 3.0166 3.0166 3.0210 3.0210 12.6267 12.6267 12.6432 12.6432 12.9358 12.9358 13.0563 13.0563 k = 0.4479 0.4133-0.0000 ( 2274 PWs) bands (ev): -17.2072 -17.2072 -16.3351 -16.3351 -14.9537 -14.9537 -14.9489 -14.9489 -5.6325 -5.6325 -4.8620 -4.8620 -3.2198 -3.2198 -3.2081 -3.2081 0.0281 0.0281 0.2918 0.2918 0.7004 0.7004 0.7066 0.7066 0.8018 0.8018 1.1333 1.1333 3.0206 3.0206 3.0247 3.0247 12.6174 12.6174 12.6338 12.6338 12.9689 12.9689 13.0706 13.0706 k = 0.4583 0.4229-0.0000 ( 2274 PWs) bands (ev): -17.1796 -17.1796 -16.3682 -16.3682 -14.9547 -14.9547 -14.9499 -14.9499 -5.5649 -5.5649 -4.9208 -4.9208 -3.2082 -3.2082 -3.1964 -3.1964 0.0247 0.0247 0.2755 0.2755 0.6864 0.6864 0.6923 0.6923 0.8370 0.8370 1.1038 1.1038 3.0239 3.0239 3.0278 3.0278 12.6097 12.6097 12.6260 12.6260 12.9969 12.9969 13.0816 13.0816 k = 0.4688 0.4325-0.0000 ( 2266 PWs) bands (ev): -17.1563 -17.1563 -16.3957 -16.3957 -14.9555 -14.9555 -14.9507 -14.9507 -5.5017 -5.5017 -4.9771 -4.9771 -3.1990 -3.1990 -3.1871 -3.1871 0.0221 0.0221 0.2627 0.2627 0.6754 0.6754 0.6811 0.6811 0.8719 0.8719 1.0736 1.0736 3.0265 3.0265 3.0302 3.0302 12.6037 12.6037 12.6199 12.6199 13.0197 13.0197 13.0894 13.0894 k = 0.4792 0.4421-0.0000 ( 2266 PWs) bands (ev): -17.1386 -17.1386 -16.4165 -16.4165 -14.9561 -14.9561 -14.9513 -14.9513 -5.4461 -5.4461 -5.0278 -5.0278 -3.1924 -3.1924 -3.1804 -3.1804 0.0204 0.0204 0.2533 0.2533 0.6675 0.6675 0.6731 0.6731 0.9060 0.9060 1.0427 1.0427 3.0284 3.0284 3.0319 3.0319 12.5994 12.5994 12.6156 12.6156 13.0368 13.0368 13.0942 13.0942 k = 0.4896 0.4517-0.0000 ( 2274 PWs) bands (ev): -17.1274 -17.1274 -16.4295 -16.4295 -14.9564 -14.9564 -14.9516 -14.9516 -5.4048 -5.4048 -5.0662 -5.0662 -3.1884 -3.1884 -3.1764 -3.1764 0.0194 0.0194 0.2477 0.2477 0.6627 0.6627 0.6682 0.6682 0.9386 0.9386 1.0121 1.0121 3.0295 3.0295 3.0329 3.0329 12.5969 12.5969 12.6129 12.6129 13.0476 13.0476 13.0966 13.0966 k = 0.5000 0.4613-0.0000 ( 2262 PWs) bands (ev): -17.1236 -17.1236 -16.4339 -16.4339 -14.9565 -14.9565 -14.9517 -14.9517 -5.3887 -5.3887 -5.0813 -5.0813 -3.1870 -3.1870 -3.1750 -3.1750 0.0191 0.0191 0.2458 0.2458 0.6611 0.6611 0.6666 0.6666 0.9601 0.9601 0.9913 0.9913 3.0299 3.0299 3.0333 3.0333 12.5960 12.5960 12.6121 12.6121 13.0513 13.0513 13.0972 13.0972 k = 0.5000 0.4613-0.0000 ( 2262 PWs) bands (ev): -17.1236 -17.1236 -16.4339 -16.4339 -14.9565 -14.9565 -14.9517 -14.9517 -5.3887 -5.3887 -5.0813 -5.0813 -3.1870 -3.1870 -3.1750 -3.1750 0.0191 0.0191 0.2458 0.2458 0.6611 0.6611 0.6666 0.6666 0.9601 0.9601 0.9913 0.9913 3.0299 3.0299 3.0333 3.0333 12.5960 12.5960 12.6121 12.6121 13.0513 13.0513 13.0972 13.0972 k = 0.4932 0.4687 0.0101 ( 2270 PWs) bands (ev): -17.1236 -17.1236 -16.4340 -16.4338 -14.9567 -14.9564 -14.9517 -14.9517 -5.3891 -5.3890 -5.0818 -5.0812 -3.1873 -3.1869 -3.1753 -3.1748 0.0157 0.0175 0.2411 0.2434 0.6571 0.6581 0.6715 0.6730 0.9636 0.9642 0.9931 0.9942 3.0292 3.0296 3.0327 3.0330 12.5941 12.5957 12.6109 12.6112 13.0523 13.0539 13.0980 13.0982 k = 0.4863 0.4761 0.0202 ( 2266 PWs) bands (ev): -17.1236 -17.1236 -16.4339 -16.4336 -14.9569 -14.9563 -14.9517 -14.9516 -5.3904 -5.3901 -5.0825 -5.0813 -3.1880 -3.1874 -3.1753 -3.1741 0.0070 0.0105 0.2310 0.2354 0.6417 0.6428 0.6930 0.6951 0.9714 0.9722 1.0021 1.0040 3.0276 3.0285 3.0312 3.0319 12.5901 12.5932 12.6078 12.6083 13.0569 13.0599 13.1005 13.1009 k = 0.4795 0.4836 0.0303 ( 2286 PWs) bands (ev): -17.1236 -17.1236 -16.4338 -16.4332 -14.9572 -14.9563 -14.9515 -14.9513 -5.3926 -5.3922 -5.0833 -5.0815 -3.1901 -3.1895 -3.1742 -3.1720 -0.0075 -0.0025 0.2191 0.2250 0.6185 0.6199 0.7264 0.7291 0.9774 0.9780 1.0221 1.0241 3.0249 3.0263 3.0290 3.0299 12.5837 12.5878 12.6031 12.6040 13.0645 13.0686 13.1051 13.1056 k = 0.4726 0.4910 0.0403 ( 2286 PWs) bands (ev): -17.1237 -17.1237 -16.4335 -16.4327 -14.9577 -14.9565 -14.9511 -14.9507 -5.3962 -5.3956 -5.0837 -5.0814 -3.1939 -3.1933 -3.1714 -3.1683 -0.0281 -0.0222 0.2088 0.2157 0.5904 0.5921 0.7684 0.7717 0.9809 0.9819 1.0502 1.0521 3.0211 3.0230 3.0262 3.0273 12.5747 12.5795 12.5974 12.5993 13.0743 13.0790 13.1123 13.1133 k = 0.4658 0.4984 0.0504 ( 2287 PWs) bands (ev): -17.1239 -17.1239 -16.4330 -16.4321 -14.9585 -14.9571 -14.9503 -14.9497 -5.4016 -5.4008 -5.0834 -5.0806 -3.1996 -3.1989 -3.1671 -3.1632 -0.0547 -0.0483 0.2023 0.2095 0.5596 0.5615 0.8166 0.8202 0.9837 0.9853 1.0830 1.0847 3.0160 3.0185 3.0228 3.0239 12.5628 12.5680 12.5913 12.5943 13.0852 13.0896 13.1230 13.1251 k = 0.4590 0.5058 0.0605 ( 2287 PWs) bands (ev): -17.1243 -17.1242 -16.4323 -16.4311 -14.9595 -14.9579 -14.9491 -14.9483 -5.4092 -5.4082 -5.0817 -5.0785 -3.2068 -3.2060 -3.1615 -3.1568 -0.0863 -0.0797 0.2002 0.2071 0.5273 0.5294 0.8691 0.8730 0.9866 0.9888 1.1185 1.1200 3.0098 3.0128 3.0188 3.0199 12.5483 12.5537 12.5851 12.5893 13.0960 13.0993 13.1378 13.1418 k = 0.4521 0.5132 0.0706 ( 2287 PWs) bands (ev): -17.1249 -17.1248 -16.4312 -16.4298 -14.9608 -14.9590 -14.9477 -14.9467 -5.4195 -5.4184 -5.0783 -5.0747 -3.2154 -3.2146 -3.1548 -3.1494 -0.1213 -0.1149 0.2020 0.2084 0.4945 0.4968 0.9240 0.9283 0.9905 0.9932 1.1555 1.1568 3.0024 3.0059 3.0142 3.0153 12.5312 12.5369 12.5790 12.5842 13.1062 13.1085 13.1568 13.1625 k = 0.4453 0.5206 0.0807 ( 2283 PWs) bands (ev): -17.1259 -17.1258 -16.4296 -16.4281 -14.9622 -14.9602 -14.9459 -14.9447 -5.4330 -5.4317 -5.0727 -5.0687 -3.2254 -3.2244 -3.1471 -3.1410 -0.1586 -0.1524 0.2069 0.2126 0.4620 0.4645 0.9750 0.9801 1.0007 1.0038 1.1933 1.1946 2.9938 2.9978 3.0090 3.0101 12.5119 12.5178 12.5732 12.5792 13.1162 13.1177 13.1794 13.1866 k = 0.4385 0.5280 0.0908 ( 2287 PWs) bands (ev): -17.1273 -17.1273 -16.4275 -16.4259 -14.9638 -14.9616 -14.9439 -14.9424 -5.4498 -5.4483 -5.0647 -5.0603 -3.2367 -3.2355 -3.1386 -3.1319 -0.1971 -0.1911 0.2140 0.2188 0.4305 0.4333 0.9920 0.9961 1.0480 1.0514 1.2316 1.2327 2.9839 2.9884 3.0031 3.0043 12.4906 12.4968 12.5678 12.5744 13.1262 13.1273 13.2048 13.2130 k = 0.4316 0.5354 0.1008 ( 2287 PWs) bands (ev): -17.1294 -17.1293 -16.4248 -16.4229 -14.9654 -14.9631 -14.9415 -14.9399 -5.4701 -5.4683 -5.0540 -5.0494 -3.2491 -3.2479 -3.1294 -3.1221 -0.2359 -0.2300 0.2223 0.2260 0.4007 0.4041 0.9975 1.0018 1.1077 1.1115 1.2699 1.2709 2.9727 2.9776 2.9967 2.9979 12.4676 12.4740 12.5630 12.5700 13.1366 13.1374 13.2324 13.2415 k = 0.4248 0.5428 0.1109 ( 2287 PWs) bands (ev): -17.1321 -17.1320 -16.4212 -16.4192 -14.9670 -14.9645 -14.9390 -14.9372 -5.4938 -5.4918 -5.0408 -5.0360 -3.2628 -3.2614 -3.1195 -3.1117 -0.2743 -0.2686 0.2303 0.2324 0.3742 0.3786 1.0024 1.0071 1.1693 1.1733 1.3080 1.3089 2.9603 2.9656 2.9898 2.9910 12.4431 12.4496 12.5587 12.5660 13.1475 13.1483 13.2617 13.2715 k = 0.4179 0.5503 0.1210 ( 2285 PWs) bands (ev): -17.1356 -17.1356 -16.4168 -16.4147 -14.9687 -14.9660 -14.9361 -14.9341 -5.5208 -5.5186 -5.0252 -5.0201 -3.2775 -3.2760 -3.1092 -3.1008 -0.3119 -0.3064 0.2350 0.2357 0.3534 0.3594 1.0075 1.0126 1.2318 1.2359 1.3456 1.3465 2.9465 2.9523 2.9823 2.9836 12.4172 12.4240 12.5550 12.5626 13.1587 13.1598 13.2924 13.3029 k = 0.4111 0.5577 0.1311 ( 2285 PWs) bands (ev): -17.1401 -17.1400 -16.4113 -16.4090 -14.9703 -14.9675 -14.9331 -14.9309 -5.5509 -5.5485 -5.0073 -5.0021 -3.2934 -3.2917 -3.0983 -3.0895 -0.3483 -0.3429 0.2313 0.2334 0.3424 0.3500 1.0129 1.0184 1.2947 1.2988 1.3827 1.3836 2.9313 2.9375 2.9743 2.9756 12.3903 12.3973 12.5521 12.5598 13.1705 13.1719 13.3242 13.3352 k = 0.4043 0.5651 0.1412 ( 2281 PWs) bands (ev): -17.1456 -17.1456 -16.4047 -16.4023 -14.9718 -14.9689 -14.9297 -14.9274 -5.5838 -5.5812 -4.9874 -4.9821 -3.3102 -3.3085 -3.0872 -3.0779 -0.3832 -0.3779 0.2190 0.2223 0.3434 0.3517 1.0187 1.0246 1.3578 1.3617 1.4191 1.4202 2.9148 2.9214 2.9659 2.9672 12.3626 12.3698 12.5498 12.5576 13.1828 13.1845 13.3569 13.3683 k = 0.3974 0.5725 0.1513 ( 2277 PWs) bands (ev): -17.1523 -17.1522 -16.3968 -16.3943 -14.9733 -14.9702 -14.9262 -14.9237 -5.6193 -5.6166 -4.9659 -4.9603 -3.3281 -3.3262 -3.0759 -3.0662 -0.4165 -0.4112 0.2008 0.2043 0.3539 0.3622 1.0249 1.0311 1.4208 1.4238 1.4546 1.4566 2.8969 2.9039 2.9570 2.9584 12.3342 12.3416 12.5483 12.5561 13.1954 13.1975 13.3901 13.4019 k = 0.3906 0.5799 0.1613 ( 2277 PWs) bands (ev): -17.1602 -17.1601 -16.3875 -16.3849 -14.9745 -14.9714 -14.9224 -14.9197 -5.6572 -5.6544 -4.9428 -4.9371 -3.3468 -3.3448 -3.0644 -3.0544 -0.4479 -0.4426 0.1799 0.1833 0.3704 0.3783 1.0315 1.0380 1.4799 1.4828 1.4901 1.4977 2.8777 2.8850 2.9478 2.9493 12.3054 12.3130 12.5475 12.5553 13.2082 13.2107 13.4237 13.4358 k = 0.3838 0.5873 0.1714 ( 2273 PWs) bands (ev): -17.1694 -17.1694 -16.3768 -16.3741 -14.9757 -14.9724 -14.9184 -14.9156 -5.6973 -5.6944 -4.9185 -4.9127 -3.3664 -3.3642 -3.0529 -3.0425 -0.4772 -0.4719 0.1583 0.1615 0.3904 0.3979 1.0385 1.0453 1.5190 1.5218 1.5469 1.5544 2.8571 2.8648 2.9382 2.9397 12.2763 12.2842 12.5473 12.5551 13.2212 13.2240 13.4575 13.4699 k = 0.3769 0.5947 0.1815 ( 2277 PWs) bands (ev): -17.1800 -17.1799 -16.3646 -16.3618 -14.9766 -14.9732 -14.9142 -14.9112 -5.7393 -5.7363 -4.8933 -4.8873 -3.3867 -3.3844 -3.0414 -3.0308 -0.5045 -0.4992 0.1372 0.1402 0.4128 0.4199 1.0458 1.0530 1.5520 1.5540 1.6087 1.6155 2.8351 2.8432 2.9284 2.9299 12.2472 12.2554 12.5478 12.5556 13.2341 13.2374 13.4912 13.5038 k = 0.3701 0.6021 0.1916 ( 2279 PWs) bands (ev): -17.1920 -17.1919 -16.3508 -16.3480 -14.9773 -14.9738 -14.9098 -14.9067 -5.7831 -5.7800 -4.8672 -4.8611 -3.4078 -3.4054 -3.0301 -3.0192 -0.5295 -0.5241 0.1172 0.1200 0.4370 0.4439 1.0535 1.0609 1.5829 1.5847 1.6700 1.6766 2.8119 2.8202 2.9183 2.9199 12.2183 12.2267 12.5490 12.5566 13.2468 13.2505 13.5247 13.5375 k = 0.3632 0.6095 0.2017 ( 2275 PWs) bands (ev): -17.2054 -17.2053 -16.3354 -16.3325 -14.9778 -14.9742 -14.9053 -14.9019 -5.8285 -5.8253 -4.8407 -4.8344 -3.4295 -3.4270 -3.0190 -3.0078 -0.5523 -0.5469 0.0987 0.1013 0.4627 0.4693 1.0615 1.0692 1.6122 1.6140 1.7305 1.7371 2.7874 2.7961 2.9080 2.9097 12.1897 12.1983 12.5507 12.5582 13.2591 13.2632 13.5576 13.5706 k = 0.3564 0.6170 0.2118 ( 2271 PWs) bands (ev): -17.2202 -17.2201 -16.3184 -16.3155 -14.9780 -14.9743 -14.9005 -14.8970 -5.8752 -5.8721 -4.8137 -4.8073 -3.4519 -3.4492 -3.0082 -2.9968 -0.5728 -0.5673 0.0821 0.0845 0.4897 0.4960 1.0698 1.0778 1.6399 1.6417 1.7900 1.7966 2.7618 2.7707 2.8976 2.8993 12.1615 12.1705 12.5529 12.5603 13.2708 13.2754 13.5898 13.6030 k = 0.3564 0.6170 0.2118 ( 2271 PWs) bands (ev): -17.2202 -17.2201 -16.3184 -16.3155 -14.9780 -14.9743 -14.9005 -14.8970 -5.8752 -5.8721 -4.8137 -4.8073 -3.4519 -3.4492 -3.0082 -2.9968 -0.5728 -0.5673 0.0821 0.0845 0.4897 0.4960 1.0698 1.0778 1.6399 1.6417 1.7900 1.7966 2.7618 2.7707 2.8976 2.8993 12.1615 12.1705 12.5529 12.5603 13.2708 13.2754 13.5898 13.6030 k = 0.3441 0.6130 0.2172 ( 2273 PWs) bands (ev): -17.2298 -17.2297 -16.3074 -16.3044 -14.9778 -14.9741 -14.8978 -14.8942 -5.9036 -5.9004 -4.7968 -4.7904 -3.4644 -3.4617 -3.0032 -2.9918 -0.5822 -0.5766 0.0745 0.0769 0.5049 0.5111 1.0725 1.0807 1.6553 1.6574 1.8220 1.8287 2.7477 2.7568 2.8918 2.8936 12.1469 12.1559 12.5546 12.5619 13.2762 13.2811 13.6060 13.6192 k = 0.3318 0.6090 0.2226 ( 2275 PWs) bands (ev): -17.2418 -17.2416 -16.2937 -16.2907 -14.9772 -14.9735 -14.8949 -14.8913 -5.9369 -5.9338 -4.7757 -4.7692 -3.4778 -3.4750 -2.9998 -2.9883 -0.5897 -0.5840 0.0686 0.0711 0.5210 0.5271 1.0717 1.0802 1.6727 1.6753 1.8544 1.8611 2.7337 2.7429 2.8857 2.8876 12.1328 12.1420 12.5571 12.5644 13.2802 13.2853 13.6203 13.6336 k = 0.3195 0.6050 0.2280 ( 2277 PWs) bands (ev): -17.2556 -17.2555 -16.2778 -16.2748 -14.9763 -14.9725 -14.8919 -14.8881 -5.9745 -5.9714 -4.7512 -4.7446 -3.4919 -3.4890 -2.9978 -2.9863 -0.5953 -0.5896 0.0642 0.0668 0.5380 0.5440 1.0677 1.0766 1.6917 1.6949 1.8870 1.8938 2.7201 2.7292 2.8793 2.8814 12.1194 12.1286 12.5604 12.5677 13.2829 13.2883 13.6328 13.6462 k = 0.3072 0.6010 0.2334 ( 2277 PWs) bands (ev): -17.2710 -17.2709 -16.2602 -16.2572 -14.9749 -14.9710 -14.8887 -14.8849 -6.0153 -6.0122 -4.7240 -4.7175 -3.5064 -3.5035 -2.9973 -2.9857 -0.5991 -0.5934 0.0612 0.0641 0.5559 0.5618 1.0609 1.0703 1.7119 1.7157 1.9192 1.9261 2.7070 2.7162 2.8726 2.8750 12.1065 12.1158 12.5645 12.5719 13.2845 13.2901 13.6436 13.6571 k = 0.2950 0.5971 0.2388 ( 2275 PWs) bands (ev): -17.2875 -17.2874 -16.2413 -16.2383 -14.9730 -14.9691 -14.8853 -14.8814 -6.0587 -6.0556 -4.6949 -4.6884 -3.5213 -3.5183 -2.9981 -2.9865 -0.6013 -0.5956 0.0595 0.0627 0.5747 0.5804 1.0519 1.0618 1.7328 1.7373 1.9507 1.9576 2.6948 2.7040 2.8659 2.8686 12.0943 12.1035 12.5695 12.5770 13.2850 13.2909 13.6528 13.6662 k = 0.2827 0.5931 0.2442 ( 2275 PWs) bands (ev): -17.3049 -17.3048 -16.2214 -16.2184 -14.9708 -14.9669 -14.8818 -14.8778 -6.1038 -6.1008 -4.6645 -4.6580 -3.5362 -3.5331 -3.0003 -2.9887 -0.6019 -0.5962 0.0590 0.0625 0.5942 0.5998 1.0409 1.0514 1.7538 1.7591 1.9809 1.9880 2.6839 2.6931 2.8591 2.8622 12.0827 12.0918 12.5755 12.5830 13.2846 13.2907 13.6603 13.6737 k = 0.2704 0.5891 0.2496 ( 2273 PWs) bands (ev): -17.3229 -17.3227 -16.2010 -16.1981 -14.9681 -14.9642 -14.8782 -14.8740 -6.1502 -6.1472 -4.6333 -4.6268 -3.5510 -3.5479 -3.0037 -2.9921 -0.6010 -0.5953 0.0595 0.0634 0.6143 0.6198 1.0286 1.0398 1.7745 1.7805 2.0095 2.0166 2.6747 2.6837 2.8524 2.8559 12.0716 12.0806 12.5825 12.5900 13.2833 13.2896 13.6663 13.6797 k = 0.2581 0.5851 0.2550 ( 2277 PWs) bands (ev): -17.3411 -17.3409 -16.1804 -16.1774 -14.9651 -14.9611 -14.8744 -14.8701 -6.1972 -6.1942 -4.6018 -4.5953 -3.5656 -3.5624 -3.0083 -2.9968 -0.5987 -0.5931 0.0608 0.0651 0.6347 0.6402 1.0156 1.0275 1.7944 1.8011 2.0359 2.0430 2.6675 2.6764 2.8460 2.8500 12.0611 12.0699 12.5904 12.5979 13.2813 13.2878 13.6708 13.6842 k = 0.2458 0.5812 0.2605 ( 2279 PWs) bands (ev): -17.3594 -17.3592 -16.1597 -16.1568 -14.9617 -14.9577 -14.8705 -14.8661 -6.2444 -6.2415 -4.5703 -4.5639 -3.5796 -3.5763 -3.0141 -3.0027 -0.5951 -0.5895 0.0629 0.0675 0.6553 0.6608 1.0024 1.0151 1.8129 1.8203 2.0597 2.0668 2.6627 2.6713 2.8400 2.8446 12.0511 12.0596 12.5993 12.6068 13.2788 13.2854 13.6739 13.6873 k = 0.2335 0.5772 0.2659 ( 2280 PWs) bands (ev): -17.3775 -17.3773 -16.1393 -16.1365 -14.9580 -14.9540 -14.8664 -14.8619 -6.2914 -6.2886 -4.5393 -4.5330 -3.5929 -3.5895 -3.0210 -3.0097 -0.5903 -0.5848 0.0654 0.0704 0.6754 0.6809 0.9898 1.0035 1.8293 1.8376 2.0807 2.0878 2.6604 2.6688 2.8347 2.8400 12.0416 12.0499 12.6091 12.6165 13.2757 13.2825 13.6759 13.6891 k = 0.2212 0.5732 0.2713 ( 2278 PWs) bands (ev): -17.3954 -17.3952 -16.1194 -16.1166 -14.9540 -14.9501 -14.8621 -14.8576 -6.3378 -6.3351 -4.5091 -4.5028 -3.6051 -3.6017 -3.0290 -3.0177 -0.5845 -0.5791 0.0684 0.0737 0.6943 0.7000 0.9788 0.9935 1.8432 1.8522 2.0988 2.1059 2.6606 2.6687 2.8305 2.8364 12.0326 12.0405 12.6198 12.6270 13.2723 13.2793 13.6766 13.6898 k = 0.2089 0.5692 0.2767 ( 2279 PWs) bands (ev): -17.4128 -17.4126 -16.1000 -16.0973 -14.9498 -14.9459 -14.8578 -14.8532 -6.3833 -6.3807 -4.4799 -4.4738 -3.6163 -3.6127 -3.0379 -3.0267 -0.5776 -0.5723 0.0717 0.0773 0.7110 0.7169 0.9708 0.9863 1.8539 1.8636 2.1143 2.1212 2.6629 2.6709 2.8277 2.8344 12.0241 12.0317 12.6312 12.6383 13.2686 13.2757 13.6764 13.6894 k = 0.1966 0.5653 0.2821 ( 2281 PWs) bands (ev): -17.4297 -17.4295 -16.0814 -16.0788 -14.9455 -14.9417 -14.8532 -14.8487 -6.4276 -6.4251 -4.4521 -4.4462 -3.6260 -3.6223 -3.0477 -3.0367 -0.5699 -0.5648 0.0752 0.0811 0.7242 0.7302 0.9672 0.9835 1.8608 1.8711 2.1276 2.1344 2.6667 2.6746 2.8269 2.8343 12.0160 12.0233 12.6432 12.6501 13.2648 13.2720 13.6753 13.6880 k = 0.1843 0.5613 0.2875 ( 2281 PWs) bands (ev): -17.4460 -17.4458 -16.0637 -16.0612 -14.9411 -14.9373 -14.8486 -14.8440 -6.4705 -6.4681 -4.4258 -4.4202 -3.6341 -3.6303 -3.0583 -3.0474 -0.5615 -0.5565 0.0788 0.0849 0.7328 0.7388 0.9696 0.9862 1.8634 1.8742 2.1392 2.1458 2.6711 2.6790 2.8288 2.8366 12.0085 12.0153 12.6557 12.6623 13.2609 13.2682 13.6734 13.6859 k = 0.1721 0.5573 0.2929 ( 2283 PWs) bands (ev): -17.4615 -17.4613 -16.0470 -16.0446 -14.9367 -14.9330 -14.8439 -14.8393 -6.5117 -6.5094 -4.4014 -4.3960 -3.6405 -3.6366 -3.0696 -3.0590 -0.5524 -0.5476 0.0824 0.0887 0.7361 0.7417 0.9789 0.9953 1.8613 1.8726 2.1499 2.1562 2.6753 2.6830 2.8337 2.8418 12.0015 12.0078 12.6685 12.6749 13.2572 13.2645 13.6709 13.6831 k = 0.1598 0.5533 0.2983 ( 2286 PWs) bands (ev): -17.4762 -17.4760 -16.0313 -16.0290 -14.9323 -14.9287 -14.8390 -14.8346 -6.5509 -6.5488 -4.3789 -4.3738 -3.6450 -3.6410 -3.0815 -3.0711 -0.5429 -0.5383 0.0859 0.0923 0.7343 0.7391 0.9950 1.0108 1.8546 1.8661 2.1600 2.1660 2.6786 2.6860 2.8419 2.8500 11.9949 12.0008 12.6815 12.6875 13.2536 13.2609 13.6678 13.6797 k = 0.1475 0.5493 0.3037 ( 2285 PWs) bands (ev): -17.4900 -17.4898 -16.0167 -16.0145 -14.9280 -14.9246 -14.8342 -14.8299 -6.5881 -6.5861 -4.3586 -4.3538 -3.6475 -3.6434 -3.0939 -3.0839 -0.5331 -0.5286 0.0894 0.0958 0.7281 0.7323 1.0169 1.0320 1.8432 1.8548 2.1700 2.1755 2.6805 2.6875 2.8531 2.8609 11.9889 11.9943 12.6944 12.7001 13.2504 13.2576 13.6644 13.6760 k = 0.1352 0.5454 0.3092 ( 2282 PWs) bands (ev): -17.5029 -17.5027 -16.0032 -16.0012 -14.9239 -14.9207 -14.8293 -14.8252 -6.6229 -6.6211 -4.3405 -4.3361 -3.6481 -3.6439 -3.1067 -3.0970 -0.5231 -0.5189 0.0926 0.0991 0.7188 0.7226 1.0433 1.0576 1.8276 1.8392 2.1799 2.1849 2.6812 2.6875 2.8668 2.8740 11.9833 11.9883 12.7071 12.7124 13.2476 13.2546 13.6608 13.6718 k = 0.1229 0.5414 0.3146 ( 2282 PWs) bands (ev): -17.5148 -17.5146 -15.9908 -15.9890 -14.9200 -14.9170 -14.8245 -14.8206 -6.6553 -6.6536 -4.3245 -4.3205 -3.6468 -3.6425 -3.1197 -3.1104 -0.5131 -0.5091 0.0957 0.1020 0.7077 0.7111 1.0730 1.0865 1.8081 1.8197 2.1896 2.1942 2.6806 2.6863 2.8821 2.8886 11.9783 11.9828 12.7193 12.7241 13.2452 13.2521 13.6570 13.6675 k = 0.1106 0.5374 0.3200 ( 2285 PWs) bands (ev): -17.5257 -17.5255 -15.9797 -15.9780 -14.9164 -14.9136 -14.8198 -14.8162 -6.6851 -6.6835 -4.3108 -4.3072 -3.6438 -3.6394 -3.1327 -3.1238 -0.5033 -0.4996 0.0985 0.1046 0.6956 0.6988 1.1052 1.1180 1.7853 1.7968 2.1990 2.2031 2.6792 2.6842 2.8982 2.9039 11.9738 11.9778 12.7308 12.7352 13.2434 13.2500 13.6532 13.6631 k = 0.0983 0.5334 0.3254 ( 2289 PWs) bands (ev): -17.5355 -17.5353 -15.9697 -15.9682 -14.9131 -14.9105 -14.8153 -14.8120 -6.7120 -6.7107 -4.2992 -4.2960 -3.6392 -3.6350 -3.1455 -3.1372 -0.4939 -0.4905 0.1011 0.1069 0.6833 0.6864 1.1390 1.1513 1.7598 1.7711 2.2080 2.2115 2.6773 2.6816 2.9143 2.9192 11.9697 11.9733 12.7415 12.7455 13.2421 13.2484 13.6495 13.6586 k = 0.0860 0.5295 0.3308 ( 2293 PWs) bands (ev): -17.5442 -17.5441 -15.9609 -15.9596 -14.9101 -14.9078 -14.8110 -14.8081 -6.7361 -6.7349 -4.2895 -4.2867 -3.6336 -3.6294 -3.1579 -3.1502 -0.4849 -0.4819 0.1035 0.1089 0.6715 0.6744 1.1739 1.1857 1.7321 1.7432 2.2163 2.2194 2.6751 2.6787 2.9298 2.9340 11.9662 11.9694 12.7512 12.7547 13.2413 13.2472 13.6459 13.6543 k = 0.0737 0.5255 0.3362 ( 2291 PWs) bands (ev): -17.5518 -17.5517 -15.9533 -15.9521 -14.9074 -14.9055 -14.8071 -14.8045 -6.7572 -6.7562 -4.2816 -4.2792 -3.6271 -3.6231 -3.1696 -3.1627 -0.4767 -0.4741 0.1056 0.1105 0.6605 0.6632 1.2094 1.2207 1.7028 1.7136 2.2238 2.2264 2.6728 2.6759 2.9441 2.9476 11.9633 11.9659 12.7599 12.7629 13.2411 13.2464 13.6427 13.6502 k = 0.0614 0.5215 0.3416 ( 2291 PWs) bands (ev): -17.5583 -17.5582 -15.9469 -15.9459 -14.9051 -14.9035 -14.8037 -14.8015 -6.7752 -6.7744 -4.2753 -4.2734 -3.6203 -3.6167 -3.1802 -3.1742 -0.4694 -0.4671 0.1074 0.1117 0.6507 0.6532 1.2449 1.2557 1.6726 1.6830 2.2304 2.2326 2.6707 2.6732 2.9569 2.9597 11.9608 11.9630 12.7673 12.7698 13.2413 13.2459 13.6399 13.6463 k = 0.0492 0.5175 0.3470 ( 2292 PWs) bands (ev): -17.5636 -17.5635 -15.9416 -15.9408 -14.9032 -14.9019 -14.8007 -14.7989 -6.7901 -6.7894 -4.2704 -4.2689 -3.6137 -3.6106 -3.1895 -3.1844 -0.4631 -0.4612 0.1090 0.1126 0.6424 0.6445 1.2797 1.2898 1.6423 1.6521 2.2360 2.2377 2.6688 2.6708 2.9677 2.9700 11.9588 11.9606 12.7735 12.7755 13.2418 13.2456 13.6376 13.6429 k = 0.0369 0.5136 0.3524 ( 2291 PWs) bands (ev): -17.5677 -17.5677 -15.9375 -15.9369 -14.9017 -14.9007 -14.7982 -14.7969 -6.8016 -6.8011 -4.2668 -4.2656 -3.6078 -3.6053 -3.1971 -3.1931 -0.4580 -0.4565 0.1103 0.1131 0.6358 0.6375 1.3127 1.3218 1.6132 1.6220 2.2405 2.2417 2.6674 2.6688 2.9765 2.9782 11.9573 11.9586 12.7784 12.7799 13.2425 13.2455 13.6359 13.6400 k = 0.0246 0.5096 0.3578 ( 2289 PWs) bands (ev): -17.5707 -17.5707 -15.9345 -15.9341 -14.9005 -14.8999 -14.7964 -14.7955 -6.8099 -6.8096 -4.2643 -4.2635 -3.6030 -3.6012 -3.2025 -3.1998 -0.4541 -0.4532 0.1115 0.1134 0.6311 0.6322 1.3421 1.3494 1.5875 1.5948 2.2437 2.2446 2.6663 2.6673 2.9830 2.9841 11.9563 11.9572 12.7819 12.7829 13.2432 13.2453 13.6349 13.6376 k = 0.0123 0.5056 0.3633 ( 2287 PWs) bands (ev): -17.5725 -17.5725 -15.9327 -15.9325 -14.8998 -14.8994 -14.7951 -14.7947 -6.8149 -6.8147 -4.2627 -4.2623 -3.5997 -3.5988 -3.2056 -3.2042 -0.4517 -0.4512 0.1123 0.1133 0.6284 0.6289 1.3644 1.3688 1.5694 1.5737 2.2458 2.2462 2.6658 2.6663 2.9870 2.9876 11.9558 11.9563 12.7842 12.7847 13.2439 13.2450 13.6345 13.6359 k = 0.0000 0.5016 0.3687 ( 2288 PWs) bands (ev): -17.5731 -17.5731 -15.9321 -15.9321 -14.8994 -14.8994 -14.7946 -14.7946 -6.8165 -6.8165 -4.2621 -4.2621 -3.5983 -3.5983 -3.2062 -3.2062 -0.4507 -0.4507 0.1129 0.1129 0.6276 0.6276 1.3745 1.3745 1.5640 1.5640 2.2466 2.2466 2.6658 2.6658 2.9886 2.9886 11.9558 11.9558 12.7851 12.7851 13.2445 13.2445 13.6349 13.6349 k = 0.0000 0.5016 0.3687 ( 2288 PWs) bands (ev): -17.5731 -17.5731 -15.9321 -15.9321 -14.8994 -14.8994 -14.7946 -14.7946 -6.8165 -6.8165 -4.2621 -4.2621 -3.5983 -3.5983 -3.2062 -3.2062 -0.4507 -0.4507 0.1129 0.1129 0.6276 0.6276 1.3745 1.3745 1.5640 1.5640 2.2466 2.2466 2.6658 2.6658 2.9886 2.9886 11.9558 11.9558 12.7851 12.7851 13.2445 13.2445 13.6349 13.6349 k = 0.0068 0.4943 0.3786 ( 2288 PWs) bands (ev): -17.5725 -17.5725 -15.9327 -15.9325 -14.8998 -14.8994 -14.7948 -14.7946 -6.8156 -6.8154 -4.2650 -4.2640 -3.5975 -3.5963 -3.2059 -3.2055 -0.4518 -0.4512 0.1121 0.1128 0.6273 0.6280 1.3757 1.3765 1.5644 1.5645 2.2460 2.2467 2.6655 2.6665 2.9881 2.9882 11.9567 11.9567 12.7845 12.7852 13.2421 13.2438 13.6345 13.6368 k = 0.0135 0.4870 0.3886 ( 2288 PWs) bands (ev): -17.5709 -17.5709 -15.9344 -15.9340 -14.9006 -14.8999 -14.7952 -14.7948 -6.8127 -6.8124 -4.2727 -4.2706 -3.5939 -3.5916 -3.2044 -3.2036 -0.4543 -0.4532 0.1104 0.1117 0.6270 0.6284 1.3799 1.3814 1.5655 1.5657 2.2447 2.2461 2.6656 2.6677 2.9867 2.9870 11.9595 11.9595 12.7834 12.7848 13.2366 13.2400 13.6358 13.6401 k = 0.0203 0.4797 0.3986 ( 2290 PWs) bands (ev): -17.5682 -17.5682 -15.9372 -15.9366 -14.9019 -14.9008 -14.7958 -14.7952 -6.8079 -6.8075 -4.2850 -4.2819 -3.5877 -3.5843 -3.2018 -3.2006 -0.4583 -0.4567 0.1078 0.1097 0.6268 0.6288 1.3872 1.3893 1.5673 1.5676 2.2429 2.2449 2.6662 2.6693 2.9845 2.9850 11.9640 11.9641 12.7819 12.7839 13.2283 13.2332 13.6384 13.6448 k = 0.0270 0.4723 0.4085 ( 2284 PWs) bands (ev): -17.5644 -17.5644 -15.9411 -15.9403 -14.9035 -14.9020 -14.7967 -14.7958 -6.8012 -6.8006 -4.3014 -4.2975 -3.5792 -3.5749 -3.1981 -3.1966 -0.4636 -0.4615 0.1042 0.1067 0.6267 0.6293 1.3972 1.4000 1.5700 1.5704 2.2403 2.2430 2.6674 2.6714 2.9815 2.9821 11.9704 11.9705 12.7798 12.7825 13.2176 13.2239 13.6422 13.6503 k = 0.0338 0.4650 0.4185 ( 2274 PWs) bands (ev): -17.5596 -17.5595 -15.9460 -15.9451 -14.9055 -14.9037 -14.7977 -14.7966 -6.7926 -6.7918 -4.3216 -4.3170 -3.5687 -3.5636 -3.1934 -3.1915 -0.4701 -0.4674 0.0996 0.1027 0.6269 0.6300 1.4099 1.4132 1.5734 1.5739 2.2371 2.2403 2.6691 2.6740 2.9776 2.9784 11.9785 11.9786 12.7773 12.7807 13.2049 13.2123 13.6467 13.6564 k = 0.0405 0.4577 0.4285 ( 2276 PWs) bands (ev): -17.5537 -17.5536 -15.9521 -15.9509 -14.9078 -14.9056 -14.7989 -14.7976 -6.7821 -6.7811 -4.3453 -4.3400 -3.5568 -3.5509 -3.1877 -3.1854 -0.4775 -0.4744 0.0942 0.0978 0.6272 0.6309 1.4249 1.4286 1.5777 1.5783 2.2332 2.2369 2.6714 2.6772 2.9729 2.9739 11.9883 11.9885 12.7743 12.7783 13.1905 13.1989 13.6516 13.6626 k = 0.0473 0.4504 0.4384 ( 2278 PWs) bands (ev): -17.5467 -17.5466 -15.9592 -15.9579 -14.9104 -14.9079 -14.8003 -14.7988 -6.7697 -6.7686 -4.3719 -4.3661 -3.5436 -3.5372 -3.1811 -3.1784 -0.4858 -0.4822 0.0877 0.0920 0.6279 0.6320 1.4418 1.4457 1.5829 1.5837 2.2285 2.2327 2.6743 2.6809 2.9675 2.9686 11.9998 11.9999 12.7707 12.7754 13.1750 13.1841 13.6565 13.6687 k = 0.0541 0.4430 0.4484 ( 2282 PWs) bands (ev): -17.5388 -17.5386 -15.9675 -15.9659 -14.9132 -14.9104 -14.8019 -14.8002 -6.7556 -6.7543 -4.4013 -4.3950 -3.5296 -3.5227 -3.1735 -3.1706 -0.4946 -0.4906 0.0804 0.0852 0.6290 0.6335 1.4601 1.4641 1.5891 1.5903 2.2231 2.2277 2.6778 2.6852 2.9613 2.9626 12.0128 12.0130 12.7666 12.7720 13.1586 13.1683 13.6611 13.6743 k = 0.0608 0.4357 0.4583 ( 2280 PWs) bands (ev): -17.5298 -17.5296 -15.9768 -15.9751 -14.9161 -14.9131 -14.8038 -14.8019 -6.7396 -6.7382 -4.4329 -4.4262 -3.5152 -3.5078 -3.1652 -3.1619 -0.5038 -0.4994 0.0722 0.0775 0.6305 0.6355 1.4790 1.4828 1.5967 1.5986 2.2170 2.2219 2.6820 2.6900 2.9543 2.9558 12.0272 12.0275 12.7620 12.7681 13.1418 13.1519 13.6651 13.6791 k = 0.0676 0.4284 0.4683 ( 2280 PWs) bands (ev): -17.5198 -17.5197 -15.9872 -15.9853 -14.9192 -14.9159 -14.8058 -14.8037 -6.7219 -6.7204 -4.4665 -4.4595 -3.5004 -3.4927 -3.1561 -3.1525 -0.5131 -0.5083 0.0632 0.0690 0.6326 0.6379 1.4977 1.5009 1.6062 1.6092 2.2103 2.2154 2.6868 2.6954 2.9468 2.9484 12.0431 12.0434 12.7568 12.7636 13.1248 13.1353 13.6683 13.6829 k = 0.0743 0.4211 0.4783 ( 2282 PWs) bands (ev): -17.5089 -17.5087 -15.9987 -15.9967 -14.9224 -14.9188 -14.8080 -14.8057 -6.7026 -6.7009 -4.5019 -4.4947 -3.4856 -3.4776 -3.1464 -3.1425 -0.5223 -0.5172 0.0535 0.0597 0.6353 0.6408 1.5148 1.5170 1.6185 1.6228 2.2030 2.2084 2.6922 2.7013 2.9385 2.9404 12.0602 12.0606 12.7512 12.7585 13.1080 13.1187 13.6704 13.6856 k = 0.0811 0.4137 0.4882 ( 2284 PWs) bands (ev): -17.4970 -17.4969 -16.0112 -16.0091 -14.9256 -14.9218 -14.8104 -14.8080 -6.6816 -6.6798 -4.5389 -4.5315 -3.4709 -3.4628 -3.1362 -3.1320 -0.5312 -0.5258 0.0430 0.0496 0.6385 0.6443 1.5290 1.5302 1.6343 1.6401 2.1955 2.2010 2.6981 2.7076 2.9297 2.9318 12.0785 12.0789 12.7450 12.7530 13.0915 13.1025 13.6713 13.6870 k = 0.0878 0.4064 0.4982 ( 2284 PWs) bands (ev): -17.4843 -17.4841 -16.0248 -16.0225 -14.9287 -14.9247 -14.8129 -14.8104 -6.6591 -6.6571 -4.5772 -4.5696 -3.4566 -3.4483 -3.1255 -3.1211 -0.5396 -0.5338 0.0319 0.0389 0.6425 0.6484 1.5394 1.5400 1.6538 1.6611 2.1879 2.1934 2.7044 2.7141 2.9204 2.9228 12.0978 12.0983 12.7383 12.7469 13.0756 13.0867 13.6710 13.6870 k = 0.0946 0.3991 0.5082 ( 2286 PWs) bands (ev): -17.4707 -17.4705 -16.0394 -16.0370 -14.9317 -14.9276 -14.8157 -14.8130 -6.6350 -6.6329 -4.6166 -4.6089 -3.4426 -3.4342 -3.1146 -3.1099 -0.5473 -0.5412 0.0203 0.0277 0.6471 0.6532 1.5458 1.5466 1.6767 1.6852 2.1806 2.1860 2.7109 2.7209 2.9107 2.9133 12.1180 12.1185 12.7312 12.7404 13.0605 13.0717 13.6693 13.6855 k = 0.1014 0.3918 0.5181 ( 2290 PWs) bands (ev): -17.4562 -17.4560 -16.0550 -16.0525 -14.9346 -14.9303 -14.8186 -14.8157 -6.6095 -6.6073 -4.6571 -4.6493 -3.4290 -3.4206 -3.1034 -3.0986 -0.5542 -0.5478 0.0082 0.0159 0.6525 0.6587 1.5488 1.5499 1.7021 1.7114 2.1738 2.1792 2.7175 2.7276 2.9006 2.9035 12.1389 12.1395 12.7236 12.7334 13.0464 13.0575 13.6662 13.6826 k = 0.1081 0.3844 0.5281 ( 2288 PWs) bands (ev): -17.4410 -17.4408 -16.0715 -16.0689 -14.9373 -14.9329 -14.8217 -14.8187 -6.5827 -6.5804 -4.6984 -4.6905 -3.4160 -3.4076 -3.0922 -3.0872 -0.5600 -0.5533 -0.0043 0.0037 0.6587 0.6649 1.5488 1.5501 1.7290 1.7389 2.1680 2.1734 2.7240 2.7341 2.8902 2.8935 12.1603 12.1610 12.7157 12.7260 13.0332 13.0444 13.6617 13.6782 k = 0.1149 0.3771 0.5381 ( 2288 PWs) bands (ev): -17.4251 -17.4248 -16.0889 -16.0862 -14.9398 -14.9352 -14.8249 -14.8218 -6.5545 -6.5521 -4.7405 -4.7325 -3.4036 -3.3952 -3.0810 -3.0759 -0.5648 -0.5577 -0.0171 -0.0088 0.6657 0.6720 1.5461 1.5473 1.7566 1.7669 2.1636 2.1691 2.7302 2.7403 2.8798 2.8835 12.1822 12.1830 12.7076 12.7184 13.0212 13.0324 13.6559 13.6723 k = 0.1216 0.3698 0.5480 ( 2290 PWs) bands (ev): -17.4084 -17.4082 -16.1071 -16.1044 -14.9420 -14.9373 -14.8283 -14.8250 -6.5251 -6.5226 -4.7832 -4.7752 -3.3917 -3.3834 -3.0699 -3.0647 -0.5683 -0.5610 -0.0302 -0.0216 0.6736 0.6799 1.5405 1.5417 1.7842 1.7949 2.1611 2.1666 2.7358 2.7458 2.8694 2.8735 12.2042 12.2051 12.6992 12.7104 13.0105 13.0216 13.6487 13.6651 k = 0.1284 0.3625 0.5580 ( 2292 PWs) bands (ev): -17.3912 -17.3910 -16.1261 -16.1233 -14.9439 -14.9392 -14.8318 -14.8284 -6.4945 -6.4920 -4.8264 -4.8184 -3.3805 -3.3723 -3.0591 -3.0538 -0.5706 -0.5629 -0.0434 -0.0346 0.6824 0.6887 1.5321 1.5331 1.8112 1.8221 2.1607 2.1665 2.7407 2.7505 2.8593 2.8639 12.2263 12.2273 12.6908 12.7023 13.0010 13.0120 13.6404 13.6566 k = 0.1351 0.3552 0.5680 ( 2288 PWs) bands (ev): -17.3735 -17.3733 -16.1457 -16.1428 -14.9455 -14.9407 -14.8354 -14.8319 -6.4629 -6.4603 -4.8701 -4.8619 -3.3699 -3.3618 -3.0487 -3.0433 -0.5715 -0.5635 -0.0567 -0.0477 0.6922 0.6985 1.5208 1.5218 1.8372 1.8482 2.1630 2.1692 2.7444 2.7539 2.8497 2.8550 12.2482 12.2494 12.6822 12.6941 12.9928 13.0039 13.6309 13.6469 k = 0.1419 0.3478 0.5779 ( 2290 PWs) bands (ev): -17.3553 -17.3551 -16.1658 -16.1629 -14.9468 -14.9420 -14.8392 -14.8355 -6.4304 -6.4277 -4.9140 -4.9058 -3.3599 -3.3519 -3.0387 -3.0332 -0.5711 -0.5627 -0.0701 -0.0608 0.7029 0.7092 1.5065 1.5075 1.8617 1.8727 2.1681 2.1748 2.7467 2.7557 2.8409 2.8469 12.2698 12.2712 12.6737 12.6859 12.9861 12.9970 13.6204 13.6361 k = 0.1486 0.3405 0.5879 ( 2294 PWs) bands (ev): -17.3368 -17.3366 -16.1864 -16.1834 -14.9477 -14.9429 -14.8430 -14.8393 -6.3969 -6.3942 -4.9581 -4.9499 -3.3505 -3.3427 -3.0291 -3.0237 -0.5694 -0.5607 -0.0835 -0.0740 0.7148 0.7210 1.4894 1.4905 1.8845 1.8954 2.1762 2.1835 2.7472 2.7558 2.8333 2.8401 12.2909 12.2925 12.6652 12.6776 12.9807 12.9917 13.6091 13.6244 k = 0.1554 0.3332 0.5978 ( 2292 PWs) bands (ev): -17.3180 -17.3178 -16.2073 -16.2043 -14.9483 -14.9435 -14.8470 -14.8431 -6.3627 -6.3599 -5.0023 -4.9940 -3.3418 -3.3342 -3.0201 -3.0147 -0.5664 -0.5573 -0.0968 -0.0872 0.7277 0.7339 1.4696 1.4708 1.9053 1.9159 2.1872 2.1951 2.7457 2.7538 2.8270 2.8346 12.3113 12.3132 12.6568 12.6693 12.9768 12.9878 13.5970 13.6119 k = 0.1622 0.3259 0.6078 ( 2292 PWs) bands (ev): -17.2992 -17.2990 -16.2283 -16.2252 -14.9485 -14.9437 -14.8509 -14.8469 -6.3279 -6.3250 -5.0464 -5.0381 -3.3337 -3.3263 -3.0117 -3.0063 -0.5622 -0.5527 -0.1100 -0.1002 0.7417 0.7479 1.4472 1.4486 1.9243 1.9345 2.2009 2.2093 2.7424 2.7500 2.8221 2.8304 12.3311 12.3331 12.6483 12.6610 12.9743 12.9853 13.5844 13.5987 k = 0.1689 0.3185 0.6178 ( 2290 PWs) bands (ev): -17.2803 -17.2801 -16.2493 -16.2462 -14.9484 -14.9437 -14.8549 -14.8508 -6.2925 -6.2897 -5.0903 -5.0820 -3.3263 -3.3190 -3.0040 -2.9986 -0.5568 -0.5469 -0.1230 -0.1131 0.7570 0.7631 1.4225 1.4242 1.9413 1.9510 2.2168 2.2256 2.7374 2.7447 2.8185 2.8271 12.3500 12.3522 12.6399 12.6526 12.9733 12.9844 13.5713 13.5851 k = 0.1757 0.3112 0.6277 ( 2298 PWs) bands (ev): -17.2616 -17.2615 -16.2701 -16.2670 -14.9480 -14.9434 -14.8590 -14.8547 -6.2568 -6.2540 -5.1338 -5.1255 -3.3194 -3.3123 -2.9969 -2.9916 -0.5506 -0.5402 -0.1358 -0.1258 0.7734 0.7795 1.3958 1.3976 1.9567 1.9658 2.2342 2.2434 2.7312 2.7383 2.8155 2.8245 12.3680 12.3705 12.6314 12.6442 12.9737 12.9848 13.5581 13.5712 k = 0.1824 0.3039 0.6377 ( 2292 PWs) bands (ev): -17.2433 -17.2431 -16.2904 -16.2873 -14.9472 -14.9428 -14.8630 -14.8586 -6.2210 -6.2182 -5.1768 -5.1684 -3.3132 -3.3063 -2.9905 -2.9852 -0.5434 -0.5326 -0.1483 -0.1382 0.7911 0.7972 1.3674 1.3694 1.9705 1.9791 2.2526 2.2620 2.7245 2.7315 2.8130 2.8221 12.3851 12.3878 12.6228 12.6355 12.9754 12.9866 13.5448 13.5572 k = 0.1892 0.2966 0.6477 ( 2288 PWs) bands (ev): -17.2255 -17.2254 -16.3102 -16.3070 -14.9462 -14.9419 -14.8669 -14.8625 -6.1852 -6.1825 -5.2191 -5.2106 -3.3075 -3.3008 -2.9847 -2.9795 -0.5357 -0.5244 -0.1605 -0.1502 0.8101 0.8162 1.3376 1.3397 1.9830 1.9910 2.2712 2.2807 2.7176 2.7246 2.8105 2.8196 12.4014 12.4043 12.6140 12.6267 12.9783 12.9896 13.5317 13.5433 k = 0.1959 0.2892 0.6576 ( 2298 PWs) bands (ev): -17.2085 -17.2084 -16.3290 -16.3258 -14.9450 -14.9409 -14.8708 -14.8662 -6.1499 -6.1472 -5.2602 -5.2516 -3.3025 -3.2960 -2.9796 -2.9745 -0.5276 -0.5157 -0.1722 -0.1618 0.8304 0.8364 1.3067 1.3089 1.9942 2.0017 2.2895 2.2990 2.7110 2.7182 2.8078 2.8169 12.4167 12.4199 12.6049 12.6176 12.9822 12.9936 13.5190 13.5297 k = 0.2027 0.2819 0.6676 ( 2296 PWs) bands (ev): -17.1926 -17.1925 -16.3467 -16.3435 -14.9435 -14.9396 -14.8745 -14.8699 -6.1153 -6.1127 -5.2999 -5.2912 -3.2981 -3.2917 -2.9752 -2.9701 -0.5193 -0.5068 -0.1833 -0.1727 0.8520 0.8580 1.2749 1.2773 2.0043 2.0112 2.3070 2.3162 2.7051 2.7124 2.8049 2.8140 12.4314 12.4347 12.5955 12.6082 12.9868 12.9983 13.5070 13.5167 k = 0.2095 0.2746 0.6776 ( 2292 PWs) bands (ev): -17.1779 -17.1778 -16.3629 -16.3597 -14.9419 -14.9383 -14.8780 -14.8733 -6.0820 -6.0795 -5.3376 -5.3287 -3.2942 -3.2880 -2.9714 -2.9664 -0.5111 -0.4981 -0.1937 -0.1829 0.8747 0.8809 1.2427 1.2451 2.0132 2.0196 2.3231 2.3320 2.7000 2.7074 2.8017 2.8108 12.4454 12.4488 12.5858 12.5985 12.9919 13.0035 13.4959 13.5045 k = 0.2162 0.2673 0.6875 ( 2292 PWs) bands (ev): -17.1648 -17.1647 -16.3773 -16.3741 -14.9402 -14.9370 -14.8813 -14.8765 -6.0507 -6.0483 -5.3726 -5.3636 -3.2909 -3.2849 -2.9682 -2.9633 -0.5034 -0.4897 -0.2031 -0.1921 0.8986 0.9050 1.2103 1.2128 2.0208 2.0269 2.3375 2.3458 2.6958 2.7035 2.7984 2.8075 12.4589 12.4622 12.5758 12.5886 12.9971 13.0087 13.4860 13.4934 k = 0.2230 0.2600 0.6975 ( 2292 PWs) bands (ev): -17.1536 -17.1535 -16.3897 -16.3864 -14.9385 -14.9357 -14.8842 -14.8793 -6.0222 -6.0200 -5.4042 -5.3949 -3.2883 -3.2824 -2.9657 -2.9608 -0.4964 -0.4822 -0.2114 -0.2002 0.9235 0.9303 1.1780 1.1807 2.0273 2.0329 2.3497 2.3574 2.6926 2.7005 2.7951 2.8043 12.4719 12.4750 12.5655 12.5785 13.0020 13.0137 13.4775 13.4836 k = 0.2297 0.2526 0.7075 ( 2294 PWs) bands (ev): -17.1445 -17.1444 -16.3996 -16.3964 -14.9369 -14.9347 -14.8866 -14.8817 -5.9977 -5.9958 -5.4310 -5.4215 -3.2862 -3.2804 -2.9637 -2.9589 -0.4905 -0.4758 -0.2183 -0.2068 0.9490 0.9564 1.1463 1.1493 2.0324 2.0377 2.3595 2.3664 2.6904 2.6984 2.7921 2.8014 12.4844 12.4869 12.5548 12.5685 13.0063 13.0180 13.4708 13.4755 k = 0.2365 0.2453 0.7174 ( 2298 PWs) bands (ev): -17.1378 -17.1377 -16.4070 -16.4037 -14.9355 -14.9339 -14.8885 -14.8836 -5.9786 -5.9769 -5.4518 -5.4421 -3.2847 -3.2790 -2.9623 -2.9576 -0.4860 -0.4709 -0.2234 -0.2118 0.9741 0.9829 1.1157 1.1197 2.0360 2.0411 2.3668 2.3730 2.6889 2.6972 2.7897 2.7990 12.4966 12.4978 12.5439 12.5589 13.0096 13.0213 13.4660 13.4692 k = 0.2432 0.2380 0.7274 ( 2302 PWs) bands (ev): -17.1337 -17.1336 -16.4115 -16.4082 -14.9345 -14.9336 -14.8896 -14.8848 -5.9663 -5.9648 -5.4651 -5.4552 -3.2839 -3.2782 -2.9615 -2.9567 -0.4832 -0.4678 -0.2266 -0.2149 0.9964 1.0079 1.0883 1.0947 2.0383 2.0432 2.3712 2.3768 2.6881 2.6965 2.7881 2.7975 12.5064 12.5083 12.5330 12.5510 13.0117 13.0234 13.4633 13.4651 k = 0.2500 0.2307 0.7373 ( 2304 PWs) bands (ev): -17.1323 -17.1322 -16.4130 -16.4097 -14.9340 -14.9336 -14.8900 -14.8852 -5.9621 -5.9606 -5.4696 -5.4597 -3.2836 -3.2779 -2.9612 -2.9565 -0.4822 -0.4667 -0.2277 -0.2159 1.0070 1.0217 1.0738 1.0832 2.0390 2.0439 2.3727 2.3781 2.6879 2.6963 2.7876 2.7970 12.5101 12.5167 12.5248 12.5476 13.0125 13.0242 13.4626 13.4635 k = 0.2500 0.2307 0.7373 ( 2304 PWs) bands (ev): -17.1323 -17.1322 -16.4130 -16.4097 -14.9340 -14.9336 -14.8900 -14.8852 -5.9621 -5.9606 -5.4696 -5.4597 -3.2836 -3.2779 -2.9612 -2.9565 -0.4822 -0.4667 -0.2277 -0.2159 1.0070 1.0217 1.0738 1.0832 2.0390 2.0439 2.3727 2.3781 2.6879 2.6963 2.7876 2.7970 12.5101 12.5167 12.5248 12.5476 13.0125 13.0242 13.4626 13.4635 k = 0.2576 0.2377 0.7278 ( 2302 PWs) bands (ev): -17.1329 -17.1329 -16.4124 -16.4090 -14.9342 -14.9336 -14.8898 -14.8850 -5.9641 -5.9626 -5.4678 -5.4579 -3.2832 -3.2776 -2.9609 -2.9562 -0.4826 -0.4672 -0.2273 -0.2156 1.0008 1.0135 1.0806 1.0883 2.0391 2.0440 2.3722 2.3777 2.6883 2.6966 2.7882 2.7975 12.5083 12.5119 12.5298 12.5496 13.0121 13.0238 13.4635 13.4648 k = 0.2652 0.2446 0.7183 ( 2302 PWs) bands (ev): -17.1346 -17.1345 -16.4105 -16.4073 -14.9348 -14.9337 -14.8893 -14.8844 -5.9698 -5.9683 -5.4624 -5.4527 -3.2822 -3.2766 -2.9601 -2.9554 -0.4842 -0.4689 -0.2258 -0.2142 0.9847 0.9948 1.0954 1.1006 2.0393 2.0443 2.3709 2.3766 2.6892 2.6973 2.7901 2.7993 12.5038 12.5048 12.5377 12.5548 13.0112 13.0229 13.4664 13.4685 k = 0.2727 0.2516 0.7088 ( 2294 PWs) bands (ev): -17.1371 -17.1371 -16.4078 -16.4045 -14.9355 -14.9339 -14.8884 -14.8836 -5.9785 -5.9769 -5.4542 -5.4446 -3.2805 -3.2749 -2.9588 -2.9542 -0.4870 -0.4721 -0.2228 -0.2114 0.9629 0.9713 1.1120 1.1158 2.0399 2.0449 2.3691 2.3749 2.6902 2.6979 2.7936 2.8026 12.4973 12.4983 12.5463 12.5620 13.0099 13.0216 13.4711 13.4739 k = 0.2803 0.2586 0.6993 ( 2293 PWs) bands (ev): -17.1403 -17.1403 -16.4043 -16.4011 -14.9363 -14.9344 -14.8872 -14.8825 -5.9894 -5.9877 -5.4437 -5.4343 -3.2781 -3.2725 -2.9571 -2.9525 -0.4913 -0.4769 -0.2180 -0.2070 0.9376 0.9450 1.1282 1.1314 2.0408 2.0458 2.3668 2.3729 2.6909 2.6980 2.7987 2.8072 12.4902 12.4918 12.5555 12.5705 13.0083 13.0200 13.4774 13.4809 k = 0.2879 0.2656 0.6898 ( 2294 PWs) bands (ev): -17.1440 -17.1440 -16.4003 -16.3971 -14.9373 -14.9351 -14.8859 -14.8813 -6.0017 -5.9999 -5.4316 -5.4224 -3.2751 -3.2694 -2.9550 -2.9504 -0.4971 -0.4834 -0.2115 -0.2009 0.9100 0.9167 1.1431 1.1462 2.0421 2.0472 2.3645 2.3707 2.6911 2.6974 2.8052 2.8133 12.4830 12.4851 12.5653 12.5799 13.0066 13.0182 13.4850 13.4891 k = 0.2955 0.2726 0.6803 ( 2291 PWs) bands (ev): -17.1480 -17.1480 -16.3960 -16.3929 -14.9384 -14.9358 -14.8844 -14.8800 -6.0147 -6.0128 -5.4184 -5.4094 -3.2713 -3.2657 -2.9525 -2.9480 -0.5043 -0.4913 -0.2032 -0.1932 0.8807 0.8869 1.1563 1.1594 2.0438 2.0489 2.3624 2.3686 2.6907 2.6961 2.8129 2.8205 12.4760 12.4782 12.5758 12.5902 13.0049 13.0165 13.4937 13.4983 k = 0.3030 0.2796 0.6708 ( 2297 PWs) bands (ev): -17.1521 -17.1521 -16.3916 -16.3885 -14.9395 -14.9367 -14.8829 -14.8786 -6.0278 -6.0259 -5.4047 -5.3959 -3.2670 -3.2613 -2.9499 -2.9454 -0.5126 -0.5004 -0.1934 -0.1840 0.8502 0.8560 1.1672 1.1705 2.0461 2.0512 2.3606 2.3668 2.6896 2.6942 2.8214 2.8286 12.4690 12.4714 12.5869 12.6013 13.0033 13.0149 13.5031 13.5081 k = 0.3106 0.2866 0.6613 ( 2292 PWs) bands (ev): -17.1562 -17.1562 -16.3872 -16.3841 -14.9406 -14.9376 -14.8814 -14.8773 -6.0405 -6.0385 -5.3908 -5.3823 -3.2621 -3.2564 -2.9470 -2.9426 -0.5219 -0.5104 -0.1823 -0.1736 0.8188 0.8244 1.1756 1.1791 2.0488 2.0539 2.3592 2.3654 2.6881 2.6919 2.8303 2.8372 12.4622 12.4646 12.5987 12.6131 13.0018 13.0133 13.5132 13.5185 k = 0.3182 0.2936 0.6518 ( 2292 PWs) bands (ev): -17.1602 -17.1602 -16.3829 -16.3799 -14.9417 -14.9386 -14.8800 -14.8761 -6.0522 -6.0502 -5.3771 -5.3688 -3.2567 -3.2510 -2.9440 -2.9397 -0.5318 -0.5210 -0.1704 -0.1622 0.7871 0.7924 1.1814 1.1852 2.0521 2.0571 2.3584 2.3645 2.6862 2.6894 2.8393 2.8459 12.4554 12.4579 12.6112 12.6256 13.0003 13.0118 13.5236 13.5292 k = 0.3258 0.3006 0.6422 ( 2292 PWs) bands (ev): -17.1639 -17.1638 -16.3789 -16.3760 -14.9428 -14.9395 -14.8787 -14.8751 -6.0626 -6.0606 -5.3639 -5.3558 -3.2508 -3.2451 -2.9409 -2.9367 -0.5420 -0.5319 -0.1579 -0.1503 0.7553 0.7604 1.1844 1.1884 2.0559 2.0607 2.3582 2.3641 2.6839 2.6868 2.8479 2.8544 12.4489 12.4513 12.6241 12.6386 12.9988 13.0104 13.5343 13.5401 k = 0.3333 0.3075 0.6327 ( 2291 PWs) bands (ev): -17.1672 -17.1672 -16.3753 -16.3724 -14.9439 -14.9404 -14.8777 -14.8743 -6.0714 -6.0694 -5.3514 -5.3434 -3.2446 -3.2389 -2.9379 -2.9338 -0.5523 -0.5427 -0.1452 -0.1383 0.7240 0.7288 1.1844 1.1888 2.0602 2.0648 2.3585 2.3642 2.6815 2.6843 2.8560 2.8624 12.4425 12.4449 12.6376 12.6521 12.9971 13.0088 13.5451 13.5511 k = 0.3409 0.3145 0.6232 ( 2289 PWs) bands (ev): -17.1701 -17.1700 -16.3722 -16.3693 -14.9449 -14.9413 -14.8769 -14.8737 -6.0783 -6.0764 -5.3397 -5.3319 -3.2381 -3.2323 -2.9351 -2.9310 -0.5622 -0.5533 -0.1329 -0.1266 0.6935 0.6980 1.1817 1.1863 2.0649 2.0692 2.3594 2.3648 2.6790 2.6820 2.8632 2.8695 12.4364 12.4387 12.6514 12.6659 12.9953 13.0071 13.5560 13.5621 k = 0.3485 0.3215 0.6137 ( 2301 PWs) bands (ev): -17.1725 -17.1724 -16.3696 -16.3668 -14.9458 -14.9422 -14.8764 -14.8735 -6.0831 -6.0812 -5.3290 -5.3214 -3.2314 -3.2256 -2.9324 -2.9283 -0.5717 -0.5633 -0.1213 -0.1156 0.6644 0.6687 1.1761 1.1810 2.0699 2.0739 2.3607 2.3659 2.6766 2.6800 2.8694 2.8757 12.4306 12.4328 12.6653 12.6799 12.9931 13.0051 13.5668 13.5730 k = 0.3561 0.3285 0.6042 ( 2293 PWs) bands (ev): -17.1743 -17.1742 -16.3676 -16.3648 -14.9467 -14.9430 -14.8762 -14.8736 -6.0856 -6.0838 -5.3194 -5.3120 -3.2245 -3.2186 -2.9300 -2.9260 -0.5805 -0.5724 -0.1109 -0.1059 0.6372 0.6412 1.1678 1.1730 2.0750 2.0788 2.3624 2.3674 2.6744 2.6783 2.8744 2.8807 12.4251 12.4273 12.6794 12.6939 12.9904 13.0025 13.5776 13.5839 k = 0.3636 0.3355 0.5947 ( 2291 PWs) bands (ev): -17.1755 -17.1754 -16.3662 -16.3635 -14.9475 -14.9437 -14.8763 -14.8740 -6.0857 -6.0839 -5.3111 -5.3038 -3.2176 -3.2117 -2.9280 -2.9239 -0.5883 -0.5806 -0.1023 -0.0979 0.6124 0.6162 1.1570 1.1625 2.0801 2.0836 2.3643 2.3691 2.6725 2.6770 2.8781 2.8845 12.4199 12.4220 12.6933 12.7078 12.9870 12.9994 13.5883 13.5948 k = 0.3712 0.3425 0.5852 ( 2291 PWs) bands (ev): -17.1760 -17.1760 -16.3655 -16.3628 -14.9482 -14.9443 -14.8768 -14.8748 -6.0832 -6.0815 -5.3040 -5.2969 -3.2107 -3.2047 -2.9264 -2.9223 -0.5950 -0.5876 -0.0960 -0.0921 0.5907 0.5943 1.1439 1.1496 2.0851 2.0884 2.3662 2.3710 2.6710 2.6762 2.8804 2.8869 12.4150 12.4171 12.7071 12.7215 12.9829 12.9955 13.5990 13.6055 k = 0.3788 0.3495 0.5757 ( 2289 PWs) bands (ev): -17.1759 -17.1759 -16.3655 -16.3628 -14.9488 -14.9448 -14.8777 -14.8759 -6.0781 -6.0765 -5.2982 -5.2913 -3.2039 -3.1979 -2.9253 -2.9212 -0.6005 -0.5933 -0.0925 -0.0891 0.5724 0.5760 1.1286 1.1345 2.0897 2.0928 2.3682 2.3729 2.6700 2.6757 2.8813 2.8879 12.4104 12.4125 12.7205 12.7347 12.9780 12.9908 13.6096 13.6162 k = 0.3864 0.3565 0.5662 ( 2292 PWs) bands (ev): -17.1752 -17.1751 -16.3662 -16.3635 -14.9493 -14.9453 -14.8789 -14.8774 -6.0704 -6.0688 -5.2938 -5.2870 -3.1974 -3.1912 -2.9247 -2.9205 -0.6045 -0.5975 -0.0922 -0.0890 0.5582 0.5619 1.1114 1.1175 2.0938 2.0969 2.3699 2.3747 2.6694 2.6758 2.8807 2.8875 12.4061 12.4083 12.7334 12.7474 12.9723 12.9852 13.6201 13.6267 k = 0.3939 0.3635 0.5566 ( 2297 PWs) bands (ev): -17.1738 -17.1737 -16.3676 -16.3649 -14.9497 -14.9457 -14.8805 -14.8793 -6.0600 -6.0584 -5.2908 -5.2840 -3.1911 -3.1848 -2.9248 -2.9205 -0.6071 -0.6003 -0.0955 -0.0923 0.5483 0.5522 1.0925 1.0988 2.0972 2.1004 2.3711 2.3762 2.6693 2.6763 2.8789 2.8859 12.4020 12.4043 12.7455 12.7593 12.9658 12.9789 13.6303 13.6370 k = 0.4015 0.3705 0.5471 ( 2298 PWs) bands (ev): -17.1717 -17.1717 -16.3696 -16.3669 -14.9501 -14.9459 -14.8824 -14.8815 -6.0469 -6.0453 -5.2891 -5.2824 -3.1851 -3.1787 -2.9255 -2.9211 -0.6082 -0.6014 -0.1024 -0.0989 0.5430 0.5471 1.0721 1.0785 2.0999 2.1032 2.3717 2.3772 2.6697 2.6773 2.8758 2.8831 12.3982 12.4006 12.7567 12.7701 12.9590 12.9720 13.6403 13.6470 k = 0.4091 0.3774 0.5376 ( 2296 PWs) bands (ev): -17.1691 -17.1691 -16.3723 -16.3696 -14.9503 -14.9461 -14.8847 -14.8840 -6.0313 -6.0297 -5.2888 -5.2821 -3.1796 -3.1730 -2.9269 -2.9224 -0.6076 -0.6008 -0.1128 -0.1086 0.5421 0.5466 1.0504 1.0569 2.1017 2.1053 2.3714 2.3773 2.6706 2.6788 2.8717 2.8793 12.3945 12.3971 12.7666 12.7794 12.9522 12.9650 13.6498 13.6565 k = 0.4167 0.3844 0.5281 ( 2292 PWs) bands (ev): -17.1659 -17.1659 -16.3755 -16.3728 -14.9505 -14.9462 -14.8873 -14.8868 -6.0131 -6.0115 -5.2897 -5.2831 -3.1745 -3.1678 -2.9291 -2.9243 -0.6055 -0.5986 -0.1261 -0.1214 0.5455 0.5505 1.0276 1.0343 2.1026 2.1065 2.3699 2.3762 2.6720 2.6808 2.8668 2.8747 12.3910 12.3938 12.7749 12.7869 12.9459 12.9583 13.6587 13.6654 k = 0.4242 0.3914 0.5186 ( 2294 PWs) bands (ev): -17.1623 -17.1623 -16.3793 -16.3766 -14.9505 -14.9463 -14.8901 -14.8898 -5.9926 -5.9910 -5.2919 -5.2853 -3.1700 -3.1632 -2.9319 -2.9270 -0.6019 -0.5948 -0.1420 -0.1365 0.5529 0.5582 1.0038 1.0106 2.1025 2.1067 2.3668 2.3736 2.6740 2.6834 2.8612 2.8695 12.3875 12.3906 12.7809 12.7920 12.9410 12.9525 13.6666 13.6734 k = 0.4318 0.3984 0.5091 ( 2294 PWs) bands (ev): -17.1582 -17.1582 -16.3835 -16.3807 -14.9506 -14.9462 -14.8932 -14.8930 -5.9699 -5.9682 -5.2951 -5.2885 -3.1661 -3.1591 -2.9355 -2.9304 -0.5968 -0.5895 -0.1597 -0.1535 0.5637 0.5693 0.9794 0.9863 2.1014 2.1059 2.3618 2.3691 2.6765 2.6864 2.8554 2.8641 12.3841 12.3875 12.7841 12.7941 12.9382 12.9486 13.6736 13.6804 k = 0.4394 0.4054 0.4996 ( 2298 PWs) bands (ev): -17.1539 -17.1538 -16.3881 -16.3853 -14.9505 -14.9461 -14.8965 -14.8962 -5.9452 -5.9435 -5.2994 -5.2926 -3.1629 -3.1557 -2.9399 -2.9345 -0.5903 -0.5827 -0.1785 -0.1716 0.5775 0.5834 0.9544 0.9613 2.0994 2.1042 2.3545 2.3623 2.6796 2.6900 2.8495 2.8587 12.3807 12.3844 12.7841 12.7929 12.9380 12.9471 13.6792 13.6860 k = 0.4470 0.4124 0.4901 ( 2296 PWs) bands (ev): -17.1493 -17.1493 -16.3929 -16.3900 -14.9505 -14.9460 -14.8999 -14.8995 -5.9189 -5.9172 -5.3043 -5.2974 -3.1604 -3.1529 -2.9449 -2.9394 -0.5828 -0.5748 -0.1977 -0.1900 0.5938 0.5999 0.9290 0.9360 2.0963 2.1014 2.3446 2.3528 2.6834 2.6942 2.8440 2.8535 12.3773 12.3812 12.7805 12.7886 12.9407 12.9486 13.6832 13.6901 k = 0.4545 0.4194 0.4806 ( 2294 PWs) bands (ev): -17.1447 -17.1447 -16.3978 -16.3948 -14.9504 -14.9458 -14.9034 -14.9028 -5.8914 -5.8897 -5.3096 -5.3026 -3.1585 -3.1509 -2.9507 -2.9450 -0.5744 -0.5659 -0.2165 -0.2081 0.6120 0.6183 0.9034 0.9104 2.0923 2.0975 2.3319 2.3403 2.6879 2.6990 2.8389 2.8489 12.3739 12.3781 12.7739 12.7816 12.9459 12.9529 13.6856 13.6926 k = 0.4621 0.4264 0.4711 ( 2290 PWs) bands (ev): -17.1402 -17.1402 -16.4025 -16.3995 -14.9503 -14.9456 -14.9068 -14.9061 -5.8632 -5.8615 -5.3149 -5.3078 -3.1575 -3.1497 -2.9572 -2.9512 -0.5655 -0.5564 -0.2342 -0.2250 0.6319 0.6383 0.8777 0.8847 2.0872 2.0926 2.3162 2.3248 2.6931 2.7044 2.8346 2.8450 12.3705 12.3748 12.7647 12.7726 12.9532 12.9598 13.6861 13.6931 k = 0.4697 0.4334 0.4615 ( 2288 PWs) bands (ev): -17.1360 -17.1359 -16.4070 -16.4040 -14.9503 -14.9455 -14.9100 -14.9093 -5.8350 -5.8333 -5.3196 -5.3123 -3.1573 -3.1492 -2.9643 -2.9581 -0.5567 -0.5469 -0.2498 -0.2398 0.6528 0.6593 0.8522 0.8592 2.0810 2.0865 2.2974 2.3061 2.6990 2.7105 2.8312 2.8419 12.3671 12.3716 12.7540 12.7622 12.9621 12.9684 13.6845 13.6916 k = 0.4773 0.4404 0.4520 ( 2284 PWs) bands (ev): -17.1323 -17.1322 -16.4110 -16.4079 -14.9503 -14.9455 -14.9130 -14.9123 -5.8077 -5.8060 -5.3230 -5.3154 -3.1578 -3.1496 -2.9720 -2.9657 -0.5484 -0.5379 -0.2625 -0.2518 0.6742 0.6808 0.8272 0.8341 2.0735 2.0791 2.2757 2.2844 2.7055 2.7171 2.8287 2.8398 12.3637 12.3683 12.7423 12.7508 12.9722 12.9784 13.6808 13.6880 k = 0.4848 0.4473 0.4425 ( 2287 PWs) bands (ev): -17.1293 -17.1291 -16.4143 -16.4111 -14.9505 -14.9456 -14.9156 -14.9150 -5.7825 -5.7809 -5.3240 -5.3162 -3.1592 -3.1508 -2.9804 -2.9739 -0.5413 -0.5302 -0.2714 -0.2600 0.6953 0.7019 0.8035 0.8103 2.0644 2.0701 2.2516 2.2602 2.7127 2.7243 2.8272 2.8385 12.3603 12.3650 12.7303 12.7391 12.9830 12.9892 13.6750 13.6823 k = 0.4924 0.4543 0.4330 ( 2284 PWs) bands (ev): -17.1271 -17.1270 -16.4166 -16.4134 -14.9509 -14.9458 -14.9179 -14.9174 -5.7607 -5.7591 -5.3215 -5.3134 -3.1614 -3.1528 -2.9894 -2.9827 -0.5359 -0.5243 -0.2756 -0.2637 0.7135 0.7201 0.7834 0.7902 2.0533 2.0591 2.2255 2.2341 2.7205 2.7320 2.8266 2.8381 12.3571 12.3619 12.7183 12.7273 12.9944 13.0005 13.6670 13.6744 k = 0.5000 0.4613 0.4235 ( 2282 PWs) bands (ev): -17.1262 -17.1261 -16.4176 -16.4144 -14.9515 -14.9464 -14.9197 -14.9192 -5.7438 -5.7421 -5.3140 -5.3058 -3.1645 -3.1557 -2.9989 -2.9921 -0.5324 -0.5206 -0.2745 -0.2624 0.7202 0.7268 0.7755 0.7821 2.0396 2.0455 2.1986 2.2070 2.7287 2.7400 2.8269 2.8385 12.3541 12.3589 12.7066 12.7158 13.0060 13.0120 13.6568 13.6643 k = 0.5000 0.4613 0.4235 ( 2282 PWs) bands (ev): -17.1262 -17.1261 -16.4176 -16.4144 -14.9515 -14.9464 -14.9197 -14.9192 -5.7438 -5.7421 -5.3140 -5.3058 -3.1645 -3.1557 -2.9989 -2.9921 -0.5324 -0.5206 -0.2745 -0.2624 0.7202 0.7268 0.7755 0.7821 2.0396 2.0455 2.1986 2.2070 2.7287 2.7400 2.8269 2.8385 12.3541 12.3589 12.7066 12.7158 13.0060 13.0120 13.6568 13.6643 k = 0.5000 0.4613 0.4094 ( 2282 PWs) bands (ev): -17.1258 -17.1257 -16.4181 -16.4148 -14.9525 -14.9473 -14.9220 -14.9215 -5.7229 -5.7212 -5.2989 -5.2905 -3.1696 -3.1606 -3.0133 -3.0064 -0.5281 -0.5162 -0.2685 -0.2564 0.7150 0.7215 0.7791 0.7856 2.0154 2.0215 2.1575 2.1658 2.7415 2.7526 2.8285 2.8402 12.3503 12.3551 12.6898 12.6991 13.0231 13.0289 13.6395 13.6473 k = 0.5000 0.4613 0.3953 ( 2278 PWs) bands (ev): -17.1254 -17.1253 -16.4186 -16.4153 -14.9534 -14.9482 -14.9242 -14.9238 -5.7021 -5.7003 -5.2839 -5.2753 -3.1745 -3.1652 -3.0274 -3.0203 -0.5223 -0.5103 -0.2617 -0.2495 0.7097 0.7163 0.7825 0.7888 1.9884 1.9947 2.1148 2.1230 2.7549 2.7657 2.8316 2.8433 12.3476 12.3524 12.6735 12.6829 13.0398 13.0455 13.6211 13.6291 k = 0.5000 0.4613 0.3812 ( 2282 PWs) bands (ev): -17.1251 -17.1250 -16.4192 -16.4159 -14.9543 -14.9490 -14.9264 -14.9260 -5.6814 -5.6796 -5.2692 -5.2605 -3.1790 -3.1696 -3.0412 -3.0340 -0.5150 -0.5030 -0.2541 -0.2418 0.7044 0.7110 0.7856 0.7916 1.9588 1.9652 2.0707 2.0788 2.7686 2.7792 2.8359 2.8476 12.3460 12.3509 12.6577 12.6672 13.0560 13.0614 13.6017 13.6098 k = 0.5000 0.4613 0.3670 ( 2282 PWs) bands (ev): -17.1248 -17.1246 -16.4198 -16.4165 -14.9551 -14.9498 -14.9286 -14.9281 -5.6610 -5.6592 -5.2548 -5.2460 -3.1832 -3.1737 -3.0545 -3.0472 -0.5061 -0.4941 -0.2455 -0.2333 0.6992 0.7057 0.7883 0.7941 1.9265 1.9330 2.0254 2.0335 2.7827 2.7930 2.8414 2.8530 12.3456 12.3505 12.6428 12.6523 13.0716 13.0767 13.5813 13.5896 k = 0.5000 0.4613 0.3529 ( 2280 PWs) bands (ev): -17.1245 -17.1243 -16.4204 -16.4171 -14.9558 -14.9505 -14.9306 -14.9302 -5.6410 -5.6391 -5.2408 -5.2319 -3.1870 -3.1774 -3.0673 -3.0599 -0.4958 -0.4837 -0.2360 -0.2237 0.6940 0.7005 0.7907 0.7962 1.8917 1.8983 1.9792 1.9871 2.7969 2.8070 2.8481 2.8595 12.3464 12.3514 12.6288 12.6383 13.0863 13.0912 13.5599 13.5684 k = 0.5000 0.4613 0.3388 ( 2284 PWs) bands (ev): -17.1242 -17.1241 -16.4211 -16.4178 -14.9564 -14.9511 -14.9326 -14.9322 -5.6214 -5.6195 -5.2273 -5.2184 -3.1904 -3.1807 -3.0795 -3.0720 -0.4838 -0.4717 -0.2254 -0.2132 0.6888 0.6953 0.7928 0.7979 1.8544 1.8611 1.9320 1.9399 2.8112 2.8210 2.8556 2.8668 12.3485 12.3535 12.6157 12.6252 13.1000 13.1047 13.5377 13.5463 k = 0.5000 0.4613 0.3247 ( 2288 PWs) bands (ev): -17.1240 -17.1239 -16.4218 -16.4186 -14.9569 -14.9517 -14.9345 -14.9341 -5.6023 -5.6004 -5.2143 -5.2054 -3.1934 -3.1837 -3.0911 -3.0835 -0.4702 -0.4581 -0.2139 -0.2016 0.6838 0.6903 0.7944 0.7992 1.8149 1.8215 1.8843 1.8920 2.8255 2.8350 2.8640 2.8750 12.3518 12.3568 12.6037 12.6132 13.1126 13.1170 13.5147 13.5234 k = 0.5000 0.4613 0.3106 ( 2288 PWs) bands (ev): -17.1238 -17.1236 -16.4225 -16.4193 -14.9574 -14.9522 -14.9364 -14.9359 -5.5838 -5.5819 -5.2018 -5.1930 -3.1960 -3.1863 -3.1019 -3.0944 -0.4551 -0.4429 -0.2012 -0.1890 0.6788 0.6853 0.7957 0.8002 1.7732 1.7798 1.8361 1.8436 2.8398 2.8489 2.8731 2.8837 12.3564 12.3615 12.5930 12.6024 13.1240 13.1281 13.4910 13.4999 k = 0.5000 0.4613 0.2965 ( 2282 PWs) bands (ev): -17.1236 -17.1235 -16.4233 -16.4201 -14.9577 -14.9526 -14.9381 -14.9376 -5.5660 -5.5641 -5.1900 -5.1812 -3.1981 -3.1884 -3.1120 -3.1045 -0.4383 -0.4262 -0.1875 -0.1753 0.6740 0.6805 0.7967 0.8007 1.7297 1.7361 1.7876 1.7947 2.8539 2.8627 2.8827 2.8929 12.3623 12.3674 12.5834 12.5928 13.1340 13.1379 13.4667 13.4757 k = 0.5000 0.4613 0.2823 ( 2282 PWs) bands (ev): -17.1234 -17.1233 -16.4240 -16.4209 -14.9580 -14.9530 -14.9397 -14.9392 -5.5489 -5.5470 -5.1788 -5.1701 -3.1998 -3.1902 -3.1213 -3.1139 -0.4201 -0.4079 -0.1726 -0.1604 0.6694 0.6758 0.7972 0.8009 1.6844 1.6907 1.7388 1.7456 2.8679 2.8763 2.8926 2.9025 12.3694 12.3746 12.5752 12.5844 13.1426 13.1463 13.4419 13.4510 k = 0.5000 0.4613 0.2682 ( 2286 PWs) bands (ev): -17.1233 -17.1232 -16.4248 -16.4218 -14.9583 -14.9533 -14.9412 -14.9407 -5.5327 -5.5307 -5.1682 -5.1597 -3.2010 -3.1915 -3.1299 -3.1226 -0.4003 -0.3881 -0.1566 -0.1444 0.6650 0.6714 0.7974 0.8006 1.6378 1.6437 1.6900 1.6962 2.8816 2.8896 2.9029 2.9123 12.3777 12.3830 12.5683 12.5773 13.1497 13.1531 13.4166 13.4258 k = 0.5000 0.4613 0.2541 ( 2286 PWs) bands (ev): -17.1232 -17.1231 -16.4256 -16.4227 -14.9584 -14.9535 -14.9427 -14.9421 -5.5172 -5.5153 -5.1583 -5.1501 -3.2017 -3.1925 -3.1376 -3.1305 -0.3790 -0.3668 -0.1394 -0.1272 0.6608 0.6672 0.7970 0.7999 1.5900 1.5956 1.6410 1.6467 2.8949 2.9025 2.9133 2.9223 12.3872 12.3926 12.5627 12.5716 13.1553 13.1583 13.3911 13.4003 k = 0.5000 0.4613 0.2400 ( 2274 PWs) bands (ev): -17.1232 -17.1231 -16.4263 -16.4235 -14.9585 -14.9537 -14.9440 -14.9434 -5.5026 -5.5008 -5.1491 -5.1411 -3.2020 -3.1931 -3.1446 -3.1376 -0.3564 -0.3442 -0.1210 -0.1089 0.6569 0.6633 0.7962 0.7988 1.5414 1.5468 1.5920 1.5970 2.9079 2.9152 2.9237 2.9323 12.3978 12.4033 12.5586 12.5673 13.1593 13.1621 13.3654 13.3746 k = 0.5000 0.4613 0.2259 ( 2280 PWs) bands (ev): -17.1231 -17.1230 -16.4271 -16.4244 -14.9585 -14.9539 -14.9452 -14.9446 -5.4889 -5.4871 -5.1406 -5.1329 -3.2020 -3.1933 -3.1508 -3.1440 -0.3324 -0.3203 -0.1015 -0.0894 0.6533 0.6597 0.7949 0.7972 1.4924 1.4975 1.5429 1.5473 2.9205 2.9273 2.9341 2.9421 12.4094 12.4150 12.5557 12.5642 13.1617 13.1642 13.3395 13.3488 k = 0.5000 0.4613 0.2118 ( 2284 PWs) bands (ev): -17.1231 -17.1230 -16.4279 -16.4253 -14.9585 -14.9540 -14.9463 -14.9457 -5.4762 -5.4744 -5.1328 -5.1253 -3.2016 -3.1932 -3.1562 -3.1496 -0.3073 -0.2952 -0.0809 -0.0688 0.6501 0.6565 0.7929 0.7952 1.4433 1.4482 1.4938 1.4976 2.9326 2.9390 2.9442 2.9518 12.4220 12.4277 12.5542 12.5624 13.1625 13.1647 13.3137 13.3230 k = 0.5000 0.4613 0.1976 ( 2284 PWs) bands (ev): -17.1231 -17.1230 -16.4286 -16.4262 -14.9584 -14.9541 -14.9473 -14.9467 -5.4643 -5.4626 -5.1257 -5.1185 -3.2009 -3.1929 -3.1609 -3.1546 -0.2811 -0.2691 -0.0591 -0.0471 0.6472 0.6537 0.7902 0.7926 1.3944 1.3992 1.4449 1.4481 2.9442 2.9502 2.9541 2.9612 12.4354 12.4412 12.5539 12.5618 13.1618 13.1638 13.2881 13.2973 k = 0.5000 0.4613 0.1835 ( 2280 PWs) bands (ev): -17.1231 -17.1230 -16.4293 -16.4270 -14.9583 -14.9542 -14.9482 -14.9476 -5.4534 -5.4518 -5.1191 -5.1124 -3.1999 -3.1923 -3.1648 -3.1589 -0.2541 -0.2422 -0.0363 -0.0243 0.6448 0.6513 0.7867 0.7893 1.3462 1.3510 1.3963 1.3990 2.9552 2.9608 2.9637 2.9703 12.4496 12.4554 12.5549 12.5624 13.1598 13.1615 13.2628 13.2718 k = 0.5000 0.4613 0.1694 ( 2278 PWs) bands (ev): -17.1232 -17.1231 -16.4300 -16.4279 -14.9582 -14.9543 -14.9490 -14.9484 -5.4434 -5.4419 -5.1133 -5.1069 -3.1987 -3.1916 -3.1682 -3.1626 -0.2263 -0.2146 -0.0124 -0.0006 0.6429 0.6494 0.7822 0.7853 1.2990 1.3038 1.3482 1.3503 2.9656 2.9708 2.9729 2.9790 12.4643 12.4702 12.5570 12.5641 13.1564 13.1580 13.2379 13.2468 k = 0.5000 0.4613 0.1553 ( 2282 PWs) bands (ev): -17.1232 -17.1231 -16.4307 -16.4287 -14.9581 -14.9545 -14.9496 -14.9491 -5.4344 -5.4329 -5.1080 -5.1020 -3.1973 -3.1908 -3.1708 -3.1657 -0.1982 -0.1867 0.0123 0.0240 0.6415 0.6481 0.7767 0.7803 1.2533 1.2582 1.3008 1.3025 2.9753 2.9801 2.9817 2.9872 12.4794 12.4854 12.5601 12.5668 13.1518 13.1532 13.2136 13.2223 k = 0.5000 0.4613 0.1412 ( 2282 PWs) bands (ev): -17.1232 -17.1232 -16.4313 -16.4294 -14.9579 -14.9546 -14.9502 -14.9497 -5.4262 -5.4248 -5.1033 -5.0978 -3.1958 -3.1900 -3.1730 -3.1682 -0.1699 -0.1587 0.0379 0.0493 0.6408 0.6474 0.7699 0.7742 1.2096 1.2147 1.2545 1.2557 2.9844 2.9887 2.9899 2.9949 12.4947 12.5008 12.5641 12.5702 13.1461 13.1476 13.1903 13.1985 k = 0.5000 0.4613 0.1271 ( 2282 PWs) bands (ev): -17.1233 -17.1232 -16.4318 -16.4301 -14.9577 -14.9548 -14.9506 -14.9502 -5.4189 -5.4176 -5.0991 -5.0941 -3.1944 -3.1891 -3.1745 -3.1703 -0.1419 -0.1311 0.0640 0.0752 0.6407 0.6473 0.7617 0.7666 1.1686 1.1736 1.2095 1.2104 2.9927 2.9965 2.9976 3.0020 12.5100 12.5162 12.5688 12.5744 13.1393 13.1411 13.1682 13.1757 k = 0.5000 0.4613 0.1129 ( 2282 PWs) bands (ev): -17.1233 -17.1233 -16.4323 -16.4308 -14.9576 -14.9549 -14.9510 -14.9506 -5.4124 -5.4113 -5.0954 -5.0909 -3.1929 -3.1884 -3.1756 -3.1719 -0.1145 -0.1042 0.0905 0.1014 0.6414 0.6480 0.7519 0.7573 1.1307 1.1358 1.1663 1.1670 3.0002 3.0035 3.0047 3.0084 12.5251 12.5312 12.5741 12.5791 13.1311 13.1339 13.1483 13.1543 k = 0.5000 0.4613 0.0988 ( 2280 PWs) bands (ev): -17.1234 -17.1233 -16.4328 -16.4314 -14.9574 -14.9552 -14.9512 -14.9510 -5.4068 -5.4058 -5.0922 -5.0882 -3.1916 -3.1878 -3.1762 -3.1730 -0.0881 -0.0785 0.1172 0.1275 0.6429 0.6493 0.7404 0.7463 1.0965 1.1016 1.1253 1.1259 3.0069 3.0097 3.0111 3.0142 12.5395 12.5456 12.5799 12.5841 13.1194 13.1254 13.1327 13.1356 k = 0.5000 0.4613 0.0847 ( 2280 PWs) bands (ev): -17.1234 -17.1234 -16.4332 -16.4320 -14.9573 -14.9554 -14.9514 -14.9512 -5.4020 -5.4011 -5.0895 -5.0860 -3.1904 -3.1873 -3.1765 -3.1738 -0.0634 -0.0546 0.1434 0.1531 0.6452 0.6513 0.7273 0.7334 1.0667 1.0714 1.0873 1.0879 3.0128 3.0151 3.0168 3.0193 12.5530 12.5591 12.5859 12.5893 13.1041 13.1116 13.1224 13.1239 k = 0.5000 0.4613 0.0706 ( 2284 PWs) bands (ev): -17.1235 -17.1235 -16.4335 -16.4325 -14.9572 -14.9556 -14.9515 -14.9514 -5.3979 -5.3972 -5.0872 -5.0843 -3.1894 -3.1870 -3.1765 -3.1743 -0.0409 -0.0331 0.1687 0.1776 0.6482 0.6539 0.7130 0.7191 1.0413 1.0449 1.0533 1.0542 3.0178 3.0197 3.0216 3.0236 12.5652 12.5710 12.5919 12.5945 13.0888 13.0956 13.1151 13.1162 k = 0.5000 0.4613 0.0565 ( 2280 PWs) bands (ev): -17.1235 -17.1235 -16.4337 -16.4329 -14.9571 -14.9558 -14.9516 -14.9516 -5.3946 -5.3940 -5.0853 -5.0829 -3.1887 -3.1868 -3.1763 -3.1745 -0.0211 -0.0145 0.1923 0.2000 0.6517 0.6568 0.6984 0.7041 1.0180 1.0194 1.0261 1.0289 3.0220 3.0235 3.0256 3.0272 12.5756 12.5810 12.5977 12.5996 13.0754 13.0811 13.1090 13.1098 k = 0.5000 0.4613 0.0424 ( 2276 PWs) bands (ev): -17.1236 -17.1235 -16.4339 -16.4333 -14.9569 -14.9560 -14.9516 -14.9516 -5.3921 -5.3916 -5.0837 -5.0820 -3.1881 -3.1867 -3.1760 -3.1747 -0.0047 0.0004 0.2131 0.2194 0.6555 0.6597 0.6847 0.6895 0.9943 0.9954 1.0093 1.0122 3.0253 3.0264 3.0288 3.0300 12.5840 12.5885 12.6032 12.6044 13.0646 13.0691 13.1040 13.1046 k = 0.5000 0.4613 0.0282 ( 2268 PWs) bands (ev): -17.1236 -17.1236 -16.4340 -16.4336 -14.9568 -14.9562 -14.9517 -14.9517 -5.3902 -5.3899 -5.0826 -5.0814 -3.1876 -3.1867 -3.1756 -3.1747 0.0077 0.0112 0.2298 0.2343 0.6588 0.6619 0.6735 0.6772 0.9756 0.9765 0.9987 1.0008 3.0277 3.0285 3.0312 3.0319 12.5902 12.5934 12.6077 12.6085 13.0568 13.0599 13.1002 13.1006 k = 0.5000 0.4613 0.0141 ( 2270 PWs) bands (ev): -17.1236 -17.1236 -16.4340 -16.4338 -14.9567 -14.9564 -14.9517 -14.9517 -5.3891 -5.3890 -5.0818 -5.0812 -3.1873 -3.1868 -3.1753 -3.1749 0.0158 0.0175 0.2411 0.2434 0.6606 0.6627 0.6669 0.6694 0.9639 0.9644 0.9928 0.9939 3.0293 3.0296 3.0327 3.0330 12.5942 12.5958 12.6109 12.6112 13.0523 13.0539 13.0979 13.0981 k = 0.5000 0.4613-0.0000 ( 2262 PWs) bands (ev): -17.1236 -17.1236 -16.4339 -16.4339 -14.9565 -14.9565 -14.9517 -14.9517 -5.3887 -5.3887 -5.0813 -5.0813 -3.1870 -3.1870 -3.1750 -3.1750 0.0191 0.0191 0.2458 0.2458 0.6611 0.6611 0.6666 0.6666 0.9601 0.9601 0.9913 0.9913 3.0299 3.0299 3.0333 3.0333 12.5960 12.5960 12.6121 12.6121 13.0513 13.0513 13.0972 13.0972 k = 0.0000 0.0000 0.7373 ( 2312 PWs) bands (ev): -17.1339 -17.1339 -16.4135 -16.4135 -14.9296 -14.9296 -14.8833 -14.8833 -6.0350 -6.0350 -5.5357 -5.5357 -3.0754 -3.0754 -2.7781 -2.7781 -0.4465 -0.4465 -0.3120 -0.3120 0.6894 0.6894 0.7956 0.7956 2.1491 2.1491 2.4312 2.4312 2.8330 2.8330 2.9179 2.9179 12.5026 12.5026 12.7547 12.7547 12.9603 12.9603 13.7914 13.7914 k = 0.0104 0.0096 0.7373 ( 2316 PWs) bands (ev): -17.1338 -17.1338 -16.4136 -16.4134 -14.9297 -14.9296 -14.8835 -14.8831 -6.0348 -6.0347 -5.5358 -5.5351 -3.0765 -3.0761 -2.7790 -2.7788 -0.4473 -0.4460 -0.3120 -0.3111 0.6902 0.6914 0.7962 0.7970 2.1486 2.1489 2.4309 2.4312 2.8322 2.8326 2.9172 2.9176 12.5024 12.5028 12.7518 12.7548 12.9598 12.9621 13.7895 13.7897 k = 0.0208 0.0192 0.7373 ( 2316 PWs) bands (ev): -17.1338 -17.1338 -16.4137 -16.4133 -14.9297 -14.9297 -14.8837 -14.8830 -6.0339 -6.0337 -5.5352 -5.5340 -3.0794 -3.0786 -2.7815 -2.7810 -0.4484 -0.4458 -0.3110 -0.3092 0.6937 0.6960 0.7989 0.8003 2.1476 2.1481 2.4303 2.4309 2.8302 2.8311 2.9154 2.9163 12.5022 12.5029 12.7464 12.7522 12.9607 12.9650 13.7841 13.7847 k = 0.0312 0.0288 0.7373 ( 2320 PWs) bands (ev): -17.1338 -17.1338 -16.4138 -16.4131 -14.9298 -14.9298 -14.8839 -14.8830 -6.0325 -6.0322 -5.5341 -5.5322 -3.0841 -3.0829 -2.7855 -2.7848 -0.4498 -0.4459 -0.3092 -0.3065 0.6998 0.7032 0.8035 0.8056 2.1460 2.1466 2.4294 2.4302 2.8271 2.8284 2.9125 2.9140 12.5019 12.5030 12.7385 12.7469 12.9628 12.9689 13.7756 13.7763 k = 0.0417 0.0384 0.7373 ( 2316 PWs) bands (ev): -17.1338 -17.1337 -16.4138 -16.4130 -14.9300 -14.9299 -14.8842 -14.8829 -6.0305 -6.0301 -5.5324 -5.5300 -3.0904 -3.0888 -2.7909 -2.7900 -0.4514 -0.4463 -0.3066 -0.3030 0.7084 0.7129 0.8100 0.8129 2.1437 2.1446 2.4282 2.4293 2.8229 2.8246 2.9088 2.9107 12.5017 12.5032 12.7288 12.7394 12.9659 12.9734 13.7640 13.7650 k = 0.0521 0.0481 0.7373 ( 2312 PWs) bands (ev): -17.1337 -17.1337 -16.4138 -16.4128 -14.9301 -14.9300 -14.8845 -14.8830 -6.0279 -6.0275 -5.5302 -5.5272 -3.0982 -3.0962 -2.7977 -2.7965 -0.4533 -0.4470 -0.3032 -0.2988 0.7194 0.7249 0.8185 0.8220 2.1409 2.1420 2.4267 2.4280 2.8177 2.8198 2.9040 2.9065 12.5015 12.5033 12.7175 12.7300 12.9696 12.9784 13.7499 13.7511 k = 0.0625 0.0577 0.7373 ( 2304 PWs) bands (ev): -17.1336 -17.1336 -16.4138 -16.4126 -14.9303 -14.9302 -14.8848 -14.8830 -6.0249 -6.0244 -5.5275 -5.5239 -3.1075 -3.1051 -2.8057 -2.8042 -0.4553 -0.4478 -0.2991 -0.2939 0.7326 0.7391 0.8287 0.8328 2.1374 2.1388 2.4248 2.4264 2.8115 2.8141 2.8985 2.9014 12.5013 12.5035 12.7049 12.7190 12.9738 12.9834 13.7335 13.7348 k = 0.0729 0.0673 0.7373 ( 2296 PWs) bands (ev): -17.1336 -17.1335 -16.4138 -16.4124 -14.9305 -14.9304 -14.8852 -14.8830 -6.0214 -6.0208 -5.5244 -5.5202 -3.1179 -3.1153 -2.8148 -2.8131 -0.4574 -0.4489 -0.2945 -0.2885 0.7477 0.7551 0.8406 0.8453 2.1334 2.1350 2.4226 2.4245 2.8045 2.8075 2.8922 2.8956 12.5012 12.5038 12.6914 12.7069 12.9782 12.9885 13.7153 13.7168 k = 0.0833 0.0769 0.7373 ( 2292 PWs) bands (ev): -17.1335 -17.1334 -16.4138 -16.4121 -14.9308 -14.9306 -14.8856 -14.8831 -6.0176 -6.0169 -5.5209 -5.5162 -3.1295 -3.1264 -2.8248 -2.8229 -0.4596 -0.4502 -0.2894 -0.2827 0.7646 0.7728 0.8540 0.8593 2.1287 2.1306 2.4202 2.4224 2.7967 2.8001 2.8852 2.8891 12.5011 12.5041 12.6774 12.6939 12.9825 12.9933 13.6958 13.6973 k = 0.0938 0.0865 0.7373 ( 2292 PWs) bands (ev): -17.1334 -17.1333 -16.4138 -16.4119 -14.9310 -14.9308 -14.8860 -14.8833 -6.0134 -6.0126 -5.5171 -5.5118 -3.1418 -3.1385 -2.8356 -2.8334 -0.4618 -0.4516 -0.2840 -0.2767 0.7829 0.7919 0.8689 0.8747 2.1235 2.1257 2.4174 2.4199 2.7883 2.7921 2.8776 2.8820 12.5012 12.5045 12.6629 12.6805 12.9866 12.9978 13.6753 13.6769 k = 0.1042 0.0961 0.7373 ( 2292 PWs) bands (ev): -17.1333 -17.1332 -16.4137 -16.4117 -14.9313 -14.9311 -14.8863 -14.8834 -6.0089 -6.0081 -5.5130 -5.5072 -3.1548 -3.1512 -2.8470 -2.8445 -0.4641 -0.4530 -0.2784 -0.2705 0.8023 0.8121 0.8849 0.8913 2.1178 2.1202 2.4143 2.4171 2.7794 2.7837 2.8696 2.8745 12.5014 12.5050 12.6484 12.6668 12.9905 13.0019 13.6543 13.6559 k = 0.1146 0.1057 0.7373 ( 2296 PWs) bands (ev): -17.1332 -17.1331 -16.4137 -16.4115 -14.9316 -14.9313 -14.8868 -14.8836 -6.0043 -6.0033 -5.5088 -5.5025 -3.1682 -3.1642 -2.8587 -2.8560 -0.4663 -0.4545 -0.2727 -0.2642 0.8225 0.8329 0.9019 0.9087 2.1116 2.1143 2.4110 2.4141 2.7701 2.7748 2.8613 2.8667 12.5016 12.5056 12.6340 12.6531 12.9941 13.0056 13.6330 13.6346 k = 0.1250 0.1153 0.7373 ( 2300 PWs) bands (ev): -17.1331 -17.1330 -16.4136 -16.4113 -14.9318 -14.9316 -14.8871 -14.8837 -5.9995 -5.9985 -5.5044 -5.4976 -3.1817 -3.1775 -2.8706 -2.8677 -0.4684 -0.4560 -0.2671 -0.2580 0.8432 0.8543 0.9197 0.9269 2.1049 2.1078 2.4075 2.4108 2.7607 2.7658 2.8528 2.8587 12.5021 12.5064 12.6199 12.6396 12.9973 13.0090 13.6119 13.6135 k = 0.1354 0.1249 0.7373 ( 2306 PWs) bands (ev): -17.1330 -17.1329 -16.4135 -16.4111 -14.9321 -14.9318 -14.8875 -14.8839 -5.9947 -5.9937 -5.5000 -5.4928 -3.1952 -3.1908 -2.8825 -2.8794 -0.4705 -0.4575 -0.2616 -0.2520 0.8640 0.8756 0.9379 0.9456 2.0979 2.1011 2.4037 2.4074 2.7512 2.7568 2.8443 2.8507 12.5026 12.5073 12.6063 12.6265 13.0002 13.0119 13.5913 13.5928 k = 0.1458 0.1346 0.7373 ( 2306 PWs) bands (ev): -17.1329 -17.1328 -16.4135 -16.4108 -14.9324 -14.9321 -14.8879 -14.8841 -5.9900 -5.9889 -5.4956 -5.4879 -3.2084 -3.2037 -2.8942 -2.8908 -0.4724 -0.4590 -0.2562 -0.2463 0.8846 0.8968 0.9563 0.9643 2.0906 2.0941 2.3999 2.4038 2.7419 2.7479 2.8359 2.8428 12.5033 12.5083 12.5934 12.6141 13.0027 13.0144 13.5714 13.5729 k = 0.1562 0.1442 0.7373 ( 2304 PWs) bands (ev): -17.1328 -17.1327 -16.4134 -16.4106 -14.9327 -14.9324 -14.8883 -14.8842 -5.9854 -5.9842 -5.4913 -5.4833 -3.2210 -3.2162 -2.9054 -2.9018 -0.4742 -0.4603 -0.2512 -0.2409 0.9046 0.9173 0.9746 0.9829 2.0832 2.0869 2.3959 2.4001 2.7329 2.7393 2.8278 2.8351 12.5041 12.5093 12.5813 12.6023 13.0048 13.0166 13.5526 13.5540 k = 0.1667 0.1538 0.7373 ( 2304 PWs) bands (ev): -17.1327 -17.1326 -16.4133 -16.4105 -14.9329 -14.9326 -14.8886 -14.8844 -5.9810 -5.9798 -5.4873 -5.4789 -3.2330 -3.2280 -2.9161 -2.9122 -0.4758 -0.4616 -0.2466 -0.2359 0.9237 0.9368 0.9923 1.0009 2.0758 2.0797 2.3920 2.3964 2.7244 2.7311 2.8202 2.8279 12.5049 12.5105 12.5701 12.5915 13.0066 13.0184 13.5351 13.5364 k = 0.1771 0.1634 0.7373 ( 2306 PWs) bands (ev): -17.1326 -17.1326 -16.4133 -16.4103 -14.9331 -14.9328 -14.8889 -14.8846 -5.9769 -5.9756 -5.4835 -5.4747 -3.2441 -3.2389 -2.9259 -2.9219 -0.4773 -0.4627 -0.2423 -0.2314 0.9416 0.9550 1.0092 1.0180 2.0685 2.0727 2.3881 2.3928 2.7164 2.7236 2.8131 2.8212 12.5058 12.5116 12.5599 12.5816 13.0081 13.0199 13.5190 13.5202 k = 0.1875 0.1730 0.7373 ( 2290 PWs) bands (ev): -17.1325 -17.1325 -16.4132 -16.4101 -14.9333 -14.9330 -14.8892 -14.8847 -5.9732 -5.9719 -5.4800 -5.4710 -3.2540 -3.2487 -2.9348 -2.9306 -0.4786 -0.4638 -0.2386 -0.2274 0.9578 0.9716 1.0249 1.0338 2.0617 2.0660 2.3845 2.3894 2.7093 2.7167 2.8067 2.8151 12.5068 12.5128 12.5509 12.5729 13.0094 13.0212 13.5047 13.5058 k = 0.1979 0.1826 0.7373 ( 2288 PWs) bands (ev): -17.1325 -17.1324 -16.4131 -16.4100 -14.9335 -14.9332 -14.8894 -14.8848 -5.9700 -5.9686 -5.4770 -5.4677 -3.2627 -3.2573 -2.9426 -2.9382 -0.4796 -0.4646 -0.2353 -0.2239 0.9722 0.9863 1.0389 1.0480 2.0554 2.0599 2.3812 2.3863 2.7030 2.7107 2.8011 2.8098 12.5076 12.5139 12.5431 12.5653 13.0104 13.0222 13.4922 13.4932 k = 0.2083 0.1922 0.7373 ( 2286 PWs) bands (ev): -17.1324 -17.1323 -16.4131 -16.4099 -14.9337 -14.9333 -14.8896 -14.8849 -5.9672 -5.9658 -5.4744 -5.4649 -3.2701 -3.2646 -2.9491 -2.9446 -0.4806 -0.4654 -0.2326 -0.2211 0.9844 0.9987 1.0509 1.0602 2.0498 2.0545 2.3783 2.3835 2.6977 2.7057 2.7963 2.8053 12.5084 12.5148 12.5367 12.5591 13.0112 13.0229 13.4817 13.4827 k = 0.2188 0.2018 0.7373 ( 2296 PWs) bands (ev): -17.1324 -17.1323 -16.4131 -16.4098 -14.9338 -14.9335 -14.8898 -14.8850 -5.9650 -5.9635 -5.4723 -5.4627 -3.2759 -3.2703 -2.9543 -2.9498 -0.4813 -0.4659 -0.2305 -0.2189 0.9941 1.0086 1.0607 1.0701 2.0453 2.0500 2.3759 2.3812 2.6935 2.7016 2.7925 2.8017 12.5091 12.5156 12.5315 12.5541 13.0118 13.0235 13.4734 13.4744 k = 0.2292 0.2114 0.7373 ( 2296 PWs) bands (ev): -17.1323 -17.1323 -16.4130 -16.4097 -14.9339 -14.9335 -14.8899 -14.8851 -5.9634 -5.9619 -5.4708 -5.4610 -3.2801 -3.2745 -2.9581 -2.9535 -0.4818 -0.4664 -0.2290 -0.2172 1.0012 1.0158 1.0679 1.0773 2.0419 2.0467 2.3741 2.3795 2.6904 2.6987 2.7898 2.7991 12.5096 12.5162 12.5278 12.5505 13.0122 13.0239 13.4675 13.4684 k = 0.2396 0.2211 0.7373 ( 2304 PWs) bands (ev): -17.1323 -17.1323 -16.4130 -16.4097 -14.9340 -14.9336 -14.8900 -14.8851 -5.9624 -5.9609 -5.4699 -5.4601 -3.2827 -3.2771 -2.9604 -2.9557 -0.4821 -0.4666 -0.2281 -0.2163 1.0055 1.0202 1.0723 1.0817 2.0398 2.0446 2.3730 2.3785 2.6885 2.6969 2.7881 2.7975 12.5100 12.5166 12.5256 12.5483 13.0124 13.0241 13.4638 13.4647 k = 0.2500 0.2307 0.7373 ( 2304 PWs) bands (ev): -17.1323 -17.1322 -16.4130 -16.4097 -14.9340 -14.9336 -14.8900 -14.8852 -5.9621 -5.9606 -5.4696 -5.4597 -3.2836 -3.2779 -2.9612 -2.9565 -0.4822 -0.4667 -0.2277 -0.2159 1.0070 1.0217 1.0738 1.0832 2.0390 2.0439 2.3727 2.3781 2.6879 2.6963 2.7876 2.7970 12.5101 12.5167 12.5248 12.5476 13.0125 13.0242 13.4626 13.4635 Writing output data file BPO4.save init_run : 4.47s CPU 12.07s WALL ( 1 calls) electrons : 424.11s CPU 430.37s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.53s CPU 1.98s WALL ( 1 calls) Called by electrons: c_bands : 424.09s CPU 430.04s WALL ( 1 calls) v_of_rho : 0.12s CPU 0.93s WALL ( 1 calls) v_h : 0.07s CPU 0.10s WALL ( 1 calls) v_xc : 0.05s CPU 0.63s WALL ( 1 calls) newd : 0.42s CPU 0.48s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.08s WALL ( 380 calls) cegterg : 384.70s CPU 387.79s WALL ( 760 calls) Called by sum_band: Called by *egterg: h_psi : 176.59s CPU 183.46s WALL ( 13589 calls) s_psi : 13.25s CPU 14.16s WALL ( 13589 calls) g_psi : 0.32s CPU 0.41s WALL ( 12449 calls) cdiaghg : 145.15s CPU 143.32s WALL ( 12829 calls) cegterg:over : 33.41s CPU 29.28s WALL ( 12449 calls) cegterg:upda : 3.70s CPU 6.63s WALL ( 12449 calls) cegterg:last : 3.99s CPU 4.94s WALL ( 2280 calls) Called by h_psi: h_psi:vloc : 143.67s CPU 150.02s WALL ( 13589 calls) h_psi:vnl : 32.78s CPU 32.98s WALL ( 13589 calls) add_vuspsi : 6.97s CPU 11.00s WALL ( 13589 calls) General routines calbec : 25.77s CPU 21.88s WALL ( 13589 calls) fft : 0.59s CPU 1.41s WALL ( 19 calls) ffts : 0.24s CPU 0.51s WALL ( 4 calls) fftw : 134.79s CPU 140.21s WALL ( 1148364 calls) interpolate : 0.29s CPU 0.62s WALL ( 4 calls) davcio : 0.04s CPU 1.73s WALL ( 760 calls) Parallel routines fft_scatter : 92.07s CPU 95.84s WALL ( 1148387 calls) PWSCF : 7m50.20s CPU 9m22.56s WALL This run was terminated on: 2:54:25 15Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=