Program PWSCF v.5.1.1 starts on 11Oct2015 at 3:55:36 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: ./TlIO3.save/ file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 25 7 1280 689 109 Max 40 26 8 1284 704 114 Sum 1889 1245 369 61493 33401 5353 bravais-lattice index = 14 lattice parameter (alat) = 8.5484 a.u. unit-cell volume = 624.4832 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.548367 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.014124 celldm(5)= 0.014124 celldm(6)= 0.014124 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.014124 0.999900 0.000000 ) a(3) = ( 0.014124 0.013926 0.999803 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.014125 -0.013930 ) b(2) = ( 0.000000 1.000100 -0.013930 ) b(3) = ( 0.000000 0.000000 1.000197 ) 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 Tl read from file: /home/autes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for I read from file: /home/autes/Pseudo/I_MT_PBE_v_3_oleg_edit.UPF MD5 check sum: 1ab4f4b5fa7db8de97d041ab18f0a614 Pseudo is Norm-conserving, Zval = 7.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1247 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Tl 13.00 204.38330 Tl( 1.00) I 7.00 126.90450 I( 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= 290 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034483 k( 2) = ( 0.0142857 -0.0002018 -0.0001990), wk = 0.0034483 k( 3) = ( 0.0285714 -0.0004036 -0.0003980), wk = 0.0034483 k( 4) = ( 0.0428571 -0.0006054 -0.0005970), wk = 0.0034483 k( 5) = ( 0.0571429 -0.0008072 -0.0007960), wk = 0.0034483 k( 6) = ( 0.0714286 -0.0010090 -0.0009950), wk = 0.0034483 k( 7) = ( 0.0857143 -0.0012107 -0.0011940), wk = 0.0034483 k( 8) = ( 0.1000000 -0.0014125 -0.0013930), wk = 0.0034483 k( 9) = ( 0.1142857 -0.0016143 -0.0015920), wk = 0.0034483 k( 10) = ( 0.1285714 -0.0018161 -0.0017910), wk = 0.0034483 k( 11) = ( 0.1428571 -0.0020179 -0.0019900), wk = 0.0034483 k( 12) = ( 0.1571429 -0.0022197 -0.0021890), wk = 0.0034483 k( 13) = ( 0.1714286 -0.0024215 -0.0023880), wk = 0.0034483 k( 14) = ( 0.1857143 -0.0026233 -0.0025870), wk = 0.0034483 k( 15) = ( 0.2000000 -0.0028251 -0.0027860), wk = 0.0034483 k( 16) = ( 0.2142857 -0.0030269 -0.0029850), wk = 0.0034483 k( 17) = ( 0.2285714 -0.0032287 -0.0031840), wk = 0.0034483 k( 18) = ( 0.2428571 -0.0034305 -0.0033830), wk = 0.0034483 k( 19) = ( 0.2571429 -0.0036322 -0.0035820), wk = 0.0034483 k( 20) = ( 0.2714286 -0.0038340 -0.0037810), wk = 0.0034483 k( 21) = ( 0.2857143 -0.0040358 -0.0039800), wk = 0.0034483 k( 22) = ( 0.3000000 -0.0042376 -0.0041790), wk = 0.0034483 k( 23) = ( 0.3142857 -0.0044394 -0.0043780), wk = 0.0034483 k( 24) = ( 0.3285714 -0.0046412 -0.0045770), wk = 0.0034483 k( 25) = ( 0.3428571 -0.0048430 -0.0047760), wk = 0.0034483 k( 26) = ( 0.3571429 -0.0050448 -0.0049750), wk = 0.0034483 k( 27) = ( 0.3714286 -0.0052466 -0.0051740), wk = 0.0034483 k( 28) = ( 0.3857143 -0.0054484 -0.0053730), wk = 0.0034483 k( 29) = ( 0.4000000 -0.0056502 -0.0055720), wk = 0.0034483 k( 30) = ( 0.4142857 -0.0058520 -0.0057710), wk = 0.0034483 k( 31) = ( 0.4285714 -0.0060537 -0.0059700), wk = 0.0034483 k( 32) = ( 0.4428571 -0.0062555 -0.0061690), wk = 0.0034483 k( 33) = ( 0.4571429 -0.0064573 -0.0063680), wk = 0.0034483 k( 34) = ( 0.4714286 -0.0066591 -0.0065670), wk = 0.0034483 k( 35) = ( 0.4857143 -0.0068609 -0.0067660), wk = 0.0034483 k( 36) = ( 0.5000000 -0.0070627 -0.0069650), wk = 0.0034483 k( 37) = ( 0.5000000 -0.0070627 -0.0069650), wk = 0.0034483 k( 38) = ( 0.5000000 0.0028621 -0.0170290), wk = 0.0034483 k( 39) = ( 0.5000000 0.0127868 -0.0270929), wk = 0.0034483 k( 40) = ( 0.5000000 0.0227115 -0.0371569), wk = 0.0034483 k( 41) = ( 0.5000000 0.0326363 -0.0472208), wk = 0.0034483 k( 42) = ( 0.5000000 0.0425610 -0.0572847), wk = 0.0034483 k( 43) = ( 0.5000000 0.0524858 -0.0673487), wk = 0.0034483 k( 44) = ( 0.5000000 0.0624105 -0.0774126), wk = 0.0034483 k( 45) = ( 0.5000000 0.0723353 -0.0874766), wk = 0.0034483 k( 46) = ( 0.5000000 0.0822600 -0.0975405), wk = 0.0034483 k( 47) = ( 0.5000000 0.0921848 -0.1076045), wk = 0.0034483 k( 48) = ( 0.5000000 0.1021095 -0.1176684), wk = 0.0034483 k( 49) = ( 0.5000000 0.1120343 -0.1277324), wk = 0.0034483 k( 50) = ( 0.5000000 0.1219590 -0.1377963), wk = 0.0034483 k( 51) = ( 0.5000000 0.1318837 -0.1478603), wk = 0.0034483 k( 52) = ( 0.5000000 0.1418085 -0.1579242), wk = 0.0034483 k( 53) = ( 0.5000000 0.1517332 -0.1679882), wk = 0.0034483 k( 54) = ( 0.5000000 0.1616580 -0.1780521), wk = 0.0034483 k( 55) = ( 0.5000000 0.1715827 -0.1881160), wk = 0.0034483 k( 56) = ( 0.5000000 0.1815075 -0.1981800), wk = 0.0034483 k( 57) = ( 0.5000000 0.1914322 -0.2082439), wk = 0.0034483 k( 58) = ( 0.5000000 0.2013570 -0.2183079), wk = 0.0034483 k( 59) = ( 0.5000000 0.2112817 -0.2283718), wk = 0.0034483 k( 60) = ( 0.5000000 0.2212065 -0.2384358), wk = 0.0034483 k( 61) = ( 0.5000000 0.2311312 -0.2484997), wk = 0.0034483 k( 62) = ( 0.5000000 0.2410559 -0.2585637), wk = 0.0034483 k( 63) = ( 0.5000000 0.2509807 -0.2686276), wk = 0.0034483 k( 64) = ( 0.5000000 0.2609054 -0.2786916), wk = 0.0034483 k( 65) = ( 0.5000000 0.2708302 -0.2887555), wk = 0.0034483 k( 66) = ( 0.5000000 0.2807549 -0.2988195), wk = 0.0034483 k( 67) = ( 0.5000000 0.2906797 -0.3088834), wk = 0.0034483 k( 68) = ( 0.5000000 0.3006044 -0.3189473), wk = 0.0034483 k( 69) = ( 0.5000000 0.3105292 -0.3290113), wk = 0.0034483 k( 70) = ( 0.5000000 0.3204539 -0.3390752), wk = 0.0034483 k( 71) = ( 0.5000000 0.3303787 -0.3491392), wk = 0.0034483 k( 72) = ( 0.5000000 0.3403034 -0.3592031), wk = 0.0034483 k( 73) = ( 0.5000000 0.3502281 -0.3692671), wk = 0.0034483 k( 74) = ( 0.5000000 0.3601529 -0.3793310), wk = 0.0034483 k( 75) = ( 0.5000000 0.3700776 -0.3893950), wk = 0.0034483 k( 76) = ( 0.5000000 0.3800024 -0.3994589), wk = 0.0034483 k( 77) = ( 0.5000000 0.3899271 -0.4095229), wk = 0.0034483 k( 78) = ( 0.5000000 0.3998519 -0.4195868), wk = 0.0034483 k( 79) = ( 0.5000000 0.4097766 -0.4296508), wk = 0.0034483 k( 80) = ( 0.5000000 0.4197014 -0.4397147), wk = 0.0034483 k( 81) = ( 0.5000000 0.4296261 -0.4497787), wk = 0.0034483 k( 82) = ( 0.5000000 0.4395508 -0.4598426), wk = 0.0034483 k( 83) = ( 0.5000000 0.4494756 -0.4699065), wk = 0.0034483 k( 84) = ( 0.5000000 0.4594003 -0.4799705), wk = 0.0034483 k( 85) = ( 0.5000000 0.4693251 -0.4900344), wk = 0.0034483 k( 86) = ( 0.5000000 0.4792498 -0.5000984), wk = 0.0034483 k( 87) = ( 0.5137360 0.4927932 0.4722383), wk = 0.0034483 k( 88) = ( 0.5068680 0.4928902 0.4792033), wk = 0.0034483 k( 89) = ( 0.5000000 0.4929872 0.4861684), wk = 0.0034483 k( 90) = ( 0.5000000 0.4929872 0.4861684), wk = 0.0034483 k( 91) = ( 0.4916667 0.4847707 0.4780656), wk = 0.0034483 k( 92) = ( 0.4833333 0.4765543 0.4699627), wk = 0.0034483 k( 93) = ( 0.4750000 0.4683378 0.4618599), wk = 0.0034483 k( 94) = ( 0.4666667 0.4601214 0.4537571), wk = 0.0034483 k( 95) = ( 0.4583333 0.4519049 0.4456543), wk = 0.0034483 k( 96) = ( 0.4500000 0.4436885 0.4375515), wk = 0.0034483 k( 97) = ( 0.4416667 0.4354720 0.4294487), wk = 0.0034483 k( 98) = ( 0.4333333 0.4272556 0.4213459), wk = 0.0034483 k( 99) = ( 0.4250000 0.4190391 0.4132431), wk = 0.0034483 k( 100) = ( 0.4166667 0.4108227 0.4051403), wk = 0.0034483 k( 101) = ( 0.4083333 0.4026062 0.3970375), wk = 0.0034483 k( 102) = ( 0.4000000 0.3943897 0.3889347), wk = 0.0034483 k( 103) = ( 0.3916667 0.3861733 0.3808319), wk = 0.0034483 k( 104) = ( 0.3833333 0.3779568 0.3727291), wk = 0.0034483 k( 105) = ( 0.3750000 0.3697404 0.3646263), wk = 0.0034483 k( 106) = ( 0.3666667 0.3615239 0.3565235), wk = 0.0034483 k( 107) = ( 0.3583333 0.3533075 0.3484207), wk = 0.0034483 k( 108) = ( 0.3500000 0.3450910 0.3403179), wk = 0.0034483 k( 109) = ( 0.3416667 0.3368746 0.3322151), wk = 0.0034483 k( 110) = ( 0.3333333 0.3286581 0.3241122), wk = 0.0034483 k( 111) = ( 0.3250000 0.3204417 0.3160094), wk = 0.0034483 k( 112) = ( 0.3166667 0.3122252 0.3079066), wk = 0.0034483 k( 113) = ( 0.3083333 0.3040088 0.2998038), wk = 0.0034483 k( 114) = ( 0.3000000 0.2957923 0.2917010), wk = 0.0034483 k( 115) = ( 0.2916667 0.2875759 0.2835982), wk = 0.0034483 k( 116) = ( 0.2833333 0.2793594 0.2754954), wk = 0.0034483 k( 117) = ( 0.2750000 0.2711429 0.2673926), wk = 0.0034483 k( 118) = ( 0.2666667 0.2629265 0.2592898), wk = 0.0034483 k( 119) = ( 0.2583333 0.2547100 0.2511870), wk = 0.0034483 k( 120) = ( 0.2500000 0.2464936 0.2430842), wk = 0.0034483 k( 121) = ( 0.2416667 0.2382771 0.2349814), wk = 0.0034483 k( 122) = ( 0.2333333 0.2300607 0.2268786), wk = 0.0034483 k( 123) = ( 0.2250000 0.2218442 0.2187758), wk = 0.0034483 k( 124) = ( 0.2166667 0.2136278 0.2106730), wk = 0.0034483 k( 125) = ( 0.2083333 0.2054113 0.2025701), wk = 0.0034483 k( 126) = ( 0.2000000 0.1971949 0.1944673), wk = 0.0034483 k( 127) = ( 0.1916667 0.1889784 0.1863645), wk = 0.0034483 k( 128) = ( 0.1833333 0.1807620 0.1782617), wk = 0.0034483 k( 129) = ( 0.1750000 0.1725455 0.1701589), wk = 0.0034483 k( 130) = ( 0.1666667 0.1643291 0.1620561), wk = 0.0034483 k( 131) = ( 0.1583333 0.1561126 0.1539533), wk = 0.0034483 k( 132) = ( 0.1500000 0.1478962 0.1458505), wk = 0.0034483 k( 133) = ( 0.1416667 0.1396797 0.1377477), wk = 0.0034483 k( 134) = ( 0.1333333 0.1314632 0.1296449), wk = 0.0034483 k( 135) = ( 0.1250000 0.1232468 0.1215421), wk = 0.0034483 k( 136) = ( 0.1166667 0.1150303 0.1134393), wk = 0.0034483 k( 137) = ( 0.1083333 0.1068139 0.1053365), wk = 0.0034483 k( 138) = ( 0.1000000 0.0985974 0.0972337), wk = 0.0034483 k( 139) = ( 0.0916667 0.0903810 0.0891309), wk = 0.0034483 k( 140) = ( 0.0833333 0.0821645 0.0810281), wk = 0.0034483 k( 141) = ( 0.0750000 0.0739481 0.0729253), wk = 0.0034483 k( 142) = ( 0.0666667 0.0657316 0.0648225), wk = 0.0034483 k( 143) = ( 0.0583333 0.0575152 0.0567196), wk = 0.0034483 k( 144) = ( 0.0500000 0.0492987 0.0486168), wk = 0.0034483 k( 145) = ( 0.0416667 0.0410823 0.0405140), wk = 0.0034483 k( 146) = ( 0.0333333 0.0328658 0.0324112), wk = 0.0034483 k( 147) = ( 0.0250000 0.0246494 0.0243084), wk = 0.0034483 k( 148) = ( 0.0166667 0.0164329 0.0162056), wk = 0.0034483 k( 149) = ( 0.0083333 0.0082164 0.0081028), wk = 0.0034483 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034483 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034483 k( 152) = ( 0.0100639 -0.0001422 -0.0102061), wk = 0.0034483 k( 153) = ( 0.0201278 -0.0002843 -0.0204122), wk = 0.0034483 k( 154) = ( 0.0301918 -0.0004265 -0.0306183), wk = 0.0034483 k( 155) = ( 0.0402557 -0.0005686 -0.0408244), wk = 0.0034483 k( 156) = ( 0.0503196 -0.0007108 -0.0510304), wk = 0.0034483 k( 157) = ( 0.0603835 -0.0008529 -0.0612365), wk = 0.0034483 k( 158) = ( 0.0704474 -0.0009951 -0.0714426), wk = 0.0034483 k( 159) = ( 0.0805113 -0.0011373 -0.0816487), wk = 0.0034483 k( 160) = ( 0.0905753 -0.0012794 -0.0918548), wk = 0.0034483 k( 161) = ( 0.1006392 -0.0014216 -0.1020609), wk = 0.0034483 k( 162) = ( 0.1107031 -0.0015637 -0.1122670), wk = 0.0034483 k( 163) = ( 0.1207670 -0.0017059 -0.1224731), wk = 0.0034483 k( 164) = ( 0.1308309 -0.0018480 -0.1326792), wk = 0.0034483 k( 165) = ( 0.1408949 -0.0019902 -0.1428853), wk = 0.0034483 k( 166) = ( 0.1509588 -0.0021324 -0.1530913), wk = 0.0034483 k( 167) = ( 0.1610227 -0.0022745 -0.1632974), wk = 0.0034483 k( 168) = ( 0.1710866 -0.0024167 -0.1735035), wk = 0.0034483 k( 169) = ( 0.1811505 -0.0025588 -0.1837096), wk = 0.0034483 k( 170) = ( 0.1912145 -0.0027010 -0.1939157), wk = 0.0034483 k( 171) = ( 0.2012784 -0.0028431 -0.2041218), wk = 0.0034483 k( 172) = ( 0.2113423 -0.0029853 -0.2143279), wk = 0.0034483 k( 173) = ( 0.2214062 -0.0031275 -0.2245340), wk = 0.0034483 k( 174) = ( 0.2314701 -0.0032696 -0.2347401), wk = 0.0034483 k( 175) = ( 0.2415341 -0.0034118 -0.2449462), wk = 0.0034483 k( 176) = ( 0.2515980 -0.0035539 -0.2551522), wk = 0.0034483 k( 177) = ( 0.2616619 -0.0036961 -0.2653583), wk = 0.0034483 k( 178) = ( 0.2717258 -0.0038382 -0.2755644), wk = 0.0034483 k( 179) = ( 0.2817897 -0.0039804 -0.2857705), wk = 0.0034483 k( 180) = ( 0.2918536 -0.0041225 -0.2959766), wk = 0.0034483 k( 181) = ( 0.3019176 -0.0042647 -0.3061827), wk = 0.0034483 k( 182) = ( 0.3119815 -0.0044069 -0.3163888), wk = 0.0034483 k( 183) = ( 0.3220454 -0.0045490 -0.3265949), wk = 0.0034483 k( 184) = ( 0.3321093 -0.0046912 -0.3368009), wk = 0.0034483 k( 185) = ( 0.3421732 -0.0048333 -0.3470070), wk = 0.0034483 k( 186) = ( 0.3522371 -0.0049755 -0.3572131), wk = 0.0034483 k( 187) = ( 0.3623011 -0.0051176 -0.3674192), wk = 0.0034483 k( 188) = ( 0.3723650 -0.0052598 -0.3776253), wk = 0.0034483 k( 189) = ( 0.3824289 -0.0054020 -0.3878314), wk = 0.0034483 k( 190) = ( 0.3924928 -0.0055441 -0.3980375), wk = 0.0034483 k( 191) = ( 0.4025567 -0.0056863 -0.4082436), wk = 0.0034483 k( 192) = ( 0.4126207 -0.0058284 -0.4184497), wk = 0.0034483 k( 193) = ( 0.4226846 -0.0059706 -0.4286558), wk = 0.0034483 k( 194) = ( 0.4327485 -0.0061127 -0.4388618), wk = 0.0034483 k( 195) = ( 0.4428124 -0.0062549 -0.4490679), wk = 0.0034483 k( 196) = ( 0.4528763 -0.0063971 -0.4592740), wk = 0.0034483 k( 197) = ( 0.4629403 -0.0065392 -0.4694801), wk = 0.0034483 k( 198) = ( 0.4730042 -0.0066814 -0.4796862), wk = 0.0034483 k( 199) = ( 0.4830681 -0.0068235 -0.4898923), wk = 0.0034483 k( 200) = ( 0.4931320 -0.0069657 -0.5000984), wk = 0.0034483 k( 201) = ( 0.5068680 0.4860215 -0.0139300), wk = 0.0034483 k( 202) = ( 0.5000000 0.4929872 -0.0139300), wk = 0.0034483 k( 203) = ( 0.5000000 0.4929872 -0.0139300), wk = 0.0034483 k( 204) = ( 0.5002020 0.4931863 0.0003690), wk = 0.0034483 k( 205) = ( 0.5004040 0.4933855 0.0146681), wk = 0.0034483 k( 206) = ( 0.5006060 0.4935847 0.0289672), wk = 0.0034483 k( 207) = ( 0.5008080 0.4937838 0.0432663), wk = 0.0034483 k( 208) = ( 0.5010100 0.4939830 0.0575653), wk = 0.0034483 k( 209) = ( 0.5012120 0.4941822 0.0718644), wk = 0.0034483 k( 210) = ( 0.5014140 0.4943813 0.0861635), wk = 0.0034483 k( 211) = ( 0.5016160 0.4945805 0.1004625), wk = 0.0034483 k( 212) = ( 0.5018180 0.4947797 0.1147616), wk = 0.0034483 k( 213) = ( 0.5020200 0.4949788 0.1290607), wk = 0.0034483 k( 214) = ( 0.5022220 0.4951780 0.1433597), wk = 0.0034483 k( 215) = ( 0.5024240 0.4953772 0.1576588), wk = 0.0034483 k( 216) = ( 0.5026260 0.4955763 0.1719579), wk = 0.0034483 k( 217) = ( 0.5028280 0.4957755 0.1862569), wk = 0.0034483 k( 218) = ( 0.5030300 0.4959747 0.2005560), wk = 0.0034483 k( 219) = ( 0.5032320 0.4961738 0.2148551), wk = 0.0034483 k( 220) = ( 0.5034340 0.4963730 0.2291542), wk = 0.0034483 k( 221) = ( 0.5036360 0.4965722 0.2434532), wk = 0.0034483 k( 222) = ( 0.5038380 0.4967713 0.2577523), wk = 0.0034483 k( 223) = ( 0.5040400 0.4969705 0.2720514), wk = 0.0034483 k( 224) = ( 0.5042420 0.4971697 0.2863504), wk = 0.0034483 k( 225) = ( 0.5044440 0.4973688 0.3006495), wk = 0.0034483 k( 226) = ( 0.5046460 0.4975680 0.3149486), wk = 0.0034483 k( 227) = ( 0.5048480 0.4977672 0.3292476), wk = 0.0034483 k( 228) = ( 0.5050500 0.4979663 0.3435467), wk = 0.0034483 k( 229) = ( 0.5052520 0.4981655 0.3578458), wk = 0.0034483 k( 230) = ( 0.5054540 0.4983647 0.3721449), wk = 0.0034483 k( 231) = ( 0.5056560 0.4985638 0.3864439), wk = 0.0034483 k( 232) = ( 0.5058580 0.4987630 0.4007430), wk = 0.0034483 k( 233) = ( 0.5060600 0.4989622 0.4150421), wk = 0.0034483 k( 234) = ( 0.5062620 0.4991613 0.4293411), wk = 0.0034483 k( 235) = ( 0.5064640 0.4993605 0.4436402), wk = 0.0034483 k( 236) = ( 0.5066660 0.4995597 0.4579393), wk = 0.0034483 k( 237) = ( 0.5068680 0.4997588 0.4722383), wk = 0.0034483 k( 238) = ( 0.5068680 0.4997588 0.4722383), wk = 0.0034483 k( 239) = ( 0.5034340 0.4963730 0.4792034), wk = 0.0034483 k( 240) = ( 0.5000000 0.4929872 0.4861684), wk = 0.0034483 k( 241) = ( 0.5000000 -0.0070627 -0.0069650), wk = 0.0034483 k( 242) = ( 0.5002803 0.0029983 0.0029568), wk = 0.0034483 k( 243) = ( 0.5005607 0.0130592 0.0128786), wk = 0.0034483 k( 244) = ( 0.5008410 0.0231202 0.0228004), wk = 0.0034483 k( 245) = ( 0.5011213 0.0331811 0.0327222), wk = 0.0034483 k( 246) = ( 0.5014016 0.0432421 0.0426440), wk = 0.0034483 k( 247) = ( 0.5016820 0.0533031 0.0525658), wk = 0.0034483 k( 248) = ( 0.5019623 0.0633640 0.0624876), wk = 0.0034483 k( 249) = ( 0.5022426 0.0734250 0.0724094), wk = 0.0034483 k( 250) = ( 0.5025229 0.0834860 0.0823312), wk = 0.0034483 k( 251) = ( 0.5028033 0.0935469 0.0922530), wk = 0.0034483 k( 252) = ( 0.5030836 0.1036079 0.1021748), wk = 0.0034483 k( 253) = ( 0.5033639 0.1136689 0.1120966), wk = 0.0034483 k( 254) = ( 0.5036442 0.1237298 0.1220184), wk = 0.0034483 k( 255) = ( 0.5039246 0.1337908 0.1319402), wk = 0.0034483 k( 256) = ( 0.5042049 0.1438517 0.1418620), wk = 0.0034483 k( 257) = ( 0.5044852 0.1539127 0.1517838), wk = 0.0034483 k( 258) = ( 0.5047655 0.1639737 0.1617056), wk = 0.0034483 k( 259) = ( 0.5050459 0.1740346 0.1716275), wk = 0.0034483 k( 260) = ( 0.5053262 0.1840956 0.1815492), wk = 0.0034483 k( 261) = ( 0.5056065 0.1941566 0.1914711), wk = 0.0034483 k( 262) = ( 0.5058868 0.2042175 0.2013929), wk = 0.0034483 k( 263) = ( 0.5061672 0.2142785 0.2113147), wk = 0.0034483 k( 264) = ( 0.5064475 0.2243394 0.2212365), wk = 0.0034483 k( 265) = ( 0.5067278 0.2344004 0.2311583), wk = 0.0034483 k( 266) = ( 0.5070081 0.2444614 0.2410801), wk = 0.0034483 k( 267) = ( 0.5072885 0.2545223 0.2510019), wk = 0.0034483 k( 268) = ( 0.5075688 0.2645833 0.2609237), wk = 0.0034483 k( 269) = ( 0.5078491 0.2746443 0.2708455), wk = 0.0034483 k( 270) = ( 0.5081294 0.2847052 0.2807673), wk = 0.0034483 k( 271) = ( 0.5084098 0.2947662 0.2906891), wk = 0.0034483 k( 272) = ( 0.5086901 0.3048272 0.3006109), wk = 0.0034483 k( 273) = ( 0.5089704 0.3148881 0.3105327), wk = 0.0034483 k( 274) = ( 0.5092508 0.3249491 0.3204545), wk = 0.0034483 k( 275) = ( 0.5095311 0.3350100 0.3303763), wk = 0.0034483 k( 276) = ( 0.5098114 0.3450710 0.3402981), wk = 0.0034483 k( 277) = ( 0.5100917 0.3551320 0.3502199), wk = 0.0034483 k( 278) = ( 0.5103721 0.3651929 0.3601417), wk = 0.0034483 k( 279) = ( 0.5106524 0.3752539 0.3700635), wk = 0.0034483 k( 280) = ( 0.5109327 0.3853149 0.3799853), wk = 0.0034483 k( 281) = ( 0.5112130 0.3953758 0.3899071), wk = 0.0034483 k( 282) = ( 0.5114934 0.4054368 0.3998289), wk = 0.0034483 k( 283) = ( 0.5117737 0.4154977 0.4097507), wk = 0.0034483 k( 284) = ( 0.5120540 0.4255587 0.4196725), wk = 0.0034483 k( 285) = ( 0.5123344 0.4356197 0.4295943), wk = 0.0034483 k( 286) = ( 0.5126147 0.4456806 0.4395161), wk = 0.0034483 k( 287) = ( 0.5128950 0.4557416 0.4494379), wk = 0.0034483 k( 288) = ( 0.5131753 0.4658026 0.4593597), wk = 0.0034483 k( 289) = ( 0.5134557 0.4758635 0.4692815), wk = 0.0034483 k( 290) = ( 0.5137360 0.4859245 0.4792033), wk = 0.0034483 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034483 k( 2) = ( 0.0142857 0.0000000 0.0000000), wk = 0.0034483 k( 3) = ( 0.0285714 0.0000000 0.0000000), wk = 0.0034483 k( 4) = ( 0.0428571 0.0000000 -0.0000000), wk = 0.0034483 k( 5) = ( 0.0571429 0.0000000 0.0000000), wk = 0.0034483 k( 6) = ( 0.0714286 -0.0000000 0.0000000), wk = 0.0034483 k( 7) = ( 0.0857143 0.0000000 -0.0000000), wk = 0.0034483 k( 8) = ( 0.1000000 0.0000000 -0.0000000), wk = 0.0034483 k( 9) = ( 0.1142857 -0.0000000 -0.0000000), wk = 0.0034483 k( 10) = ( 0.1285714 0.0000000 0.0000000), wk = 0.0034483 k( 11) = ( 0.1428571 -0.0000000 0.0000000), wk = 0.0034483 k( 12) = ( 0.1571429 0.0000000 0.0000000), wk = 0.0034483 k( 13) = ( 0.1714286 0.0000000 -0.0000000), wk = 0.0034483 k( 14) = ( 0.1857143 -0.0000000 -0.0000000), wk = 0.0034483 k( 15) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0034483 k( 16) = ( 0.2142857 0.0000000 0.0000000), wk = 0.0034483 k( 17) = ( 0.2285714 0.0000000 0.0000000), wk = 0.0034483 k( 18) = ( 0.2428571 -0.0000000 -0.0000000), wk = 0.0034483 k( 19) = ( 0.2571429 0.0000000 0.0000000), wk = 0.0034483 k( 20) = ( 0.2714286 0.0000000 -0.0000000), wk = 0.0034483 k( 21) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0034483 k( 22) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0034483 k( 23) = ( 0.3142857 -0.0000000 0.0000000), wk = 0.0034483 k( 24) = ( 0.3285714 0.0000000 0.0000000), wk = 0.0034483 k( 25) = ( 0.3428571 0.0000000 -0.0000000), wk = 0.0034483 k( 26) = ( 0.3571429 0.0000000 0.0000000), wk = 0.0034483 k( 27) = ( 0.3714286 0.0000000 -0.0000000), wk = 0.0034483 k( 28) = ( 0.3857143 0.0000000 -0.0000000), wk = 0.0034483 k( 29) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0034483 k( 30) = ( 0.4142857 -0.0000000 -0.0000000), wk = 0.0034483 k( 31) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0034483 k( 32) = ( 0.4428571 -0.0000000 0.0000000), wk = 0.0034483 k( 33) = ( 0.4571429 0.0000000 0.0000000), wk = 0.0034483 k( 34) = ( 0.4714286 -0.0000000 0.0000000), wk = 0.0034483 k( 35) = ( 0.4857143 0.0000000 0.0000000), wk = 0.0034483 k( 36) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0034483 k( 37) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0034483 k( 38) = ( 0.5000000 0.0099238 -0.0099238), wk = 0.0034483 k( 39) = ( 0.5000000 0.0198475 -0.0198475), wk = 0.0034483 k( 40) = ( 0.5000000 0.0297713 -0.0297713), wk = 0.0034483 k( 41) = ( 0.5000000 0.0396950 -0.0396950), wk = 0.0034483 k( 42) = ( 0.5000000 0.0496188 -0.0496188), wk = 0.0034483 k( 43) = ( 0.5000000 0.0595425 -0.0595425), wk = 0.0034483 k( 44) = ( 0.5000000 0.0694663 -0.0694663), wk = 0.0034483 k( 45) = ( 0.5000000 0.0793900 -0.0793900), wk = 0.0034483 k( 46) = ( 0.5000000 0.0893138 -0.0893138), wk = 0.0034483 k( 47) = ( 0.5000000 0.0992376 -0.0992376), wk = 0.0034483 k( 48) = ( 0.5000000 0.1091613 -0.1091613), wk = 0.0034483 k( 49) = ( 0.5000000 0.1190851 -0.1190851), wk = 0.0034483 k( 50) = ( 0.5000000 0.1290088 -0.1290088), wk = 0.0034483 k( 51) = ( 0.5000000 0.1389326 -0.1389326), wk = 0.0034483 k( 52) = ( 0.5000000 0.1488563 -0.1488563), wk = 0.0034483 k( 53) = ( 0.5000000 0.1587801 -0.1587801), wk = 0.0034483 k( 54) = ( 0.5000000 0.1687038 -0.1687038), wk = 0.0034483 k( 55) = ( 0.5000000 0.1786276 -0.1786276), wk = 0.0034483 k( 56) = ( 0.5000000 0.1885514 -0.1885514), wk = 0.0034483 k( 57) = ( 0.5000000 0.1984751 -0.1984751), wk = 0.0034483 k( 58) = ( 0.5000000 0.2083989 -0.2083989), wk = 0.0034483 k( 59) = ( 0.5000000 0.2183226 -0.2183226), wk = 0.0034483 k( 60) = ( 0.5000000 0.2282464 -0.2282464), wk = 0.0034483 k( 61) = ( 0.5000000 0.2381701 -0.2381701), wk = 0.0034483 k( 62) = ( 0.5000000 0.2480939 -0.2480939), wk = 0.0034483 k( 63) = ( 0.5000000 0.2580176 -0.2580176), wk = 0.0034483 k( 64) = ( 0.5000000 0.2679414 -0.2679414), wk = 0.0034483 k( 65) = ( 0.5000000 0.2778652 -0.2778652), wk = 0.0034483 k( 66) = ( 0.5000000 0.2877889 -0.2877889), wk = 0.0034483 k( 67) = ( 0.5000000 0.2977127 -0.2977127), wk = 0.0034483 k( 68) = ( 0.5000000 0.3076364 -0.3076364), wk = 0.0034483 k( 69) = ( 0.5000000 0.3175602 -0.3175602), wk = 0.0034483 k( 70) = ( 0.5000000 0.3274839 -0.3274839), wk = 0.0034483 k( 71) = ( 0.5000000 0.3374077 -0.3374077), wk = 0.0034483 k( 72) = ( 0.5000000 0.3473314 -0.3473314), wk = 0.0034483 k( 73) = ( 0.5000000 0.3572552 -0.3572552), wk = 0.0034483 k( 74) = ( 0.5000000 0.3671790 -0.3671790), wk = 0.0034483 k( 75) = ( 0.5000000 0.3771027 -0.3771027), wk = 0.0034483 k( 76) = ( 0.5000000 0.3870265 -0.3870265), wk = 0.0034483 k( 77) = ( 0.5000000 0.3969502 -0.3969502), wk = 0.0034483 k( 78) = ( 0.5000000 0.4068740 -0.4068740), wk = 0.0034483 k( 79) = ( 0.5000000 0.4167977 -0.4167977), wk = 0.0034483 k( 80) = ( 0.5000000 0.4267215 -0.4267215), wk = 0.0034483 k( 81) = ( 0.5000000 0.4366453 -0.4366452), wk = 0.0034483 k( 82) = ( 0.5000000 0.4465690 -0.4465690), wk = 0.0034483 k( 83) = ( 0.5000000 0.4564928 -0.4564928), wk = 0.0034483 k( 84) = ( 0.5000000 0.4664165 -0.4664165), wk = 0.0034483 k( 85) = ( 0.5000000 0.4763403 -0.4763403), wk = 0.0034483 k( 86) = ( 0.5000000 0.4862640 -0.4862640), wk = 0.0034483 k( 87) = ( 0.5137360 0.5000000 0.4862640), wk = 0.0034483 k( 88) = ( 0.5068680 0.5000000 0.4931320), wk = 0.0034483 k( 89) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034483 k( 90) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034483 k( 91) = ( 0.4916667 0.4916667 0.4916667), wk = 0.0034483 k( 92) = ( 0.4833333 0.4833333 0.4833333), wk = 0.0034483 k( 93) = ( 0.4750000 0.4750000 0.4750000), wk = 0.0034483 k( 94) = ( 0.4666667 0.4666667 0.4666667), wk = 0.0034483 k( 95) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0034483 k( 96) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0034483 k( 97) = ( 0.4416667 0.4416667 0.4416667), wk = 0.0034483 k( 98) = ( 0.4333333 0.4333333 0.4333333), wk = 0.0034483 k( 99) = ( 0.4250000 0.4250000 0.4250000), wk = 0.0034483 k( 100) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0034483 k( 101) = ( 0.4083333 0.4083333 0.4083333), wk = 0.0034483 k( 102) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0034483 k( 103) = ( 0.3916667 0.3916667 0.3916667), wk = 0.0034483 k( 104) = ( 0.3833333 0.3833333 0.3833333), wk = 0.0034483 k( 105) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0034483 k( 106) = ( 0.3666667 0.3666667 0.3666667), wk = 0.0034483 k( 107) = ( 0.3583333 0.3583333 0.3583333), wk = 0.0034483 k( 108) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0034483 k( 109) = ( 0.3416667 0.3416667 0.3416667), wk = 0.0034483 k( 110) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0034483 k( 111) = ( 0.3250000 0.3250000 0.3250000), wk = 0.0034483 k( 112) = ( 0.3166667 0.3166667 0.3166667), wk = 0.0034483 k( 113) = ( 0.3083333 0.3083333 0.3083333), wk = 0.0034483 k( 114) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0034483 k( 115) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0034483 k( 116) = ( 0.2833333 0.2833333 0.2833333), wk = 0.0034483 k( 117) = ( 0.2750000 0.2750000 0.2750000), wk = 0.0034483 k( 118) = ( 0.2666667 0.2666667 0.2666667), wk = 0.0034483 k( 119) = ( 0.2583333 0.2583333 0.2583333), wk = 0.0034483 k( 120) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0034483 k( 121) = ( 0.2416667 0.2416667 0.2416667), wk = 0.0034483 k( 122) = ( 0.2333333 0.2333333 0.2333333), wk = 0.0034483 k( 123) = ( 0.2250000 0.2250000 0.2250000), wk = 0.0034483 k( 124) = ( 0.2166667 0.2166667 0.2166667), wk = 0.0034483 k( 125) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0034483 k( 126) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0034483 k( 127) = ( 0.1916667 0.1916667 0.1916667), wk = 0.0034483 k( 128) = ( 0.1833333 0.1833333 0.1833333), wk = 0.0034483 k( 129) = ( 0.1750000 0.1750000 0.1750000), wk = 0.0034483 k( 130) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0034483 k( 131) = ( 0.1583333 0.1583333 0.1583333), wk = 0.0034483 k( 132) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0034483 k( 133) = ( 0.1416667 0.1416667 0.1416667), wk = 0.0034483 k( 134) = ( 0.1333333 0.1333333 0.1333333), wk = 0.0034483 k( 135) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0034483 k( 136) = ( 0.1166667 0.1166667 0.1166667), wk = 0.0034483 k( 137) = ( 0.1083333 0.1083333 0.1083333), wk = 0.0034483 k( 138) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0034483 k( 139) = ( 0.0916667 0.0916667 0.0916667), wk = 0.0034483 k( 140) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0034483 k( 141) = ( 0.0750000 0.0750000 0.0750000), wk = 0.0034483 k( 142) = ( 0.0666667 0.0666667 0.0666667), wk = 0.0034483 k( 143) = ( 0.0583333 0.0583333 0.0583333), wk = 0.0034483 k( 144) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0034483 k( 145) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0034483 k( 146) = ( 0.0333333 0.0333333 0.0333333), wk = 0.0034483 k( 147) = ( 0.0250000 0.0250000 0.0250000), wk = 0.0034483 k( 148) = ( 0.0166667 0.0166667 0.0166667), wk = 0.0034483 k( 149) = ( 0.0083333 0.0083333 0.0083333), wk = 0.0034483 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034483 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034483 k( 152) = ( 0.0100639 0.0000000 -0.0100639), wk = 0.0034483 k( 153) = ( 0.0201278 0.0000000 -0.0201278), wk = 0.0034483 k( 154) = ( 0.0301918 0.0000000 -0.0301918), wk = 0.0034483 k( 155) = ( 0.0402557 0.0000000 -0.0402557), wk = 0.0034483 k( 156) = ( 0.0503196 -0.0000000 -0.0503196), wk = 0.0034483 k( 157) = ( 0.0603835 -0.0000000 -0.0603835), wk = 0.0034483 k( 158) = ( 0.0704474 0.0000000 -0.0704474), wk = 0.0034483 k( 159) = ( 0.0805113 0.0000000 -0.0805113), wk = 0.0034483 k( 160) = ( 0.0905753 0.0000000 -0.0905753), wk = 0.0034483 k( 161) = ( 0.1006392 0.0000000 -0.1006392), wk = 0.0034483 k( 162) = ( 0.1107031 0.0000000 -0.1107031), wk = 0.0034483 k( 163) = ( 0.1207670 -0.0000000 -0.1207670), wk = 0.0034483 k( 164) = ( 0.1308309 0.0000000 -0.1308309), wk = 0.0034483 k( 165) = ( 0.1408949 0.0000000 -0.1408949), wk = 0.0034483 k( 166) = ( 0.1509588 0.0000000 -0.1509588), wk = 0.0034483 k( 167) = ( 0.1610227 0.0000000 -0.1610227), wk = 0.0034483 k( 168) = ( 0.1710866 0.0000000 -0.1710866), wk = 0.0034483 k( 169) = ( 0.1811505 0.0000000 -0.1811505), wk = 0.0034483 k( 170) = ( 0.1912145 0.0000000 -0.1912145), wk = 0.0034483 k( 171) = ( 0.2012784 -0.0000000 -0.2012784), wk = 0.0034483 k( 172) = ( 0.2113423 -0.0000000 -0.2113423), wk = 0.0034483 k( 173) = ( 0.2214062 0.0000000 -0.2214062), wk = 0.0034483 k( 174) = ( 0.2314701 0.0000000 -0.2314701), wk = 0.0034483 k( 175) = ( 0.2415341 -0.0000000 -0.2415341), wk = 0.0034483 k( 176) = ( 0.2515980 -0.0000000 -0.2515980), wk = 0.0034483 k( 177) = ( 0.2616619 0.0000000 -0.2616619), wk = 0.0034483 k( 178) = ( 0.2717258 0.0000000 -0.2717258), wk = 0.0034483 k( 179) = ( 0.2817897 0.0000000 -0.2817897), wk = 0.0034483 k( 180) = ( 0.2918536 0.0000000 -0.2918536), wk = 0.0034483 k( 181) = ( 0.3019176 0.0000000 -0.3019176), wk = 0.0034483 k( 182) = ( 0.3119815 -0.0000000 -0.3119815), wk = 0.0034483 k( 183) = ( 0.3220454 0.0000000 -0.3220454), wk = 0.0034483 k( 184) = ( 0.3321093 0.0000000 -0.3321093), wk = 0.0034483 k( 185) = ( 0.3421732 0.0000000 -0.3421732), wk = 0.0034483 k( 186) = ( 0.3522371 0.0000000 -0.3522372), wk = 0.0034483 k( 187) = ( 0.3623011 0.0000000 -0.3623011), wk = 0.0034483 k( 188) = ( 0.3723650 0.0000000 -0.3723650), wk = 0.0034483 k( 189) = ( 0.3824289 -0.0000000 -0.3824289), wk = 0.0034483 k( 190) = ( 0.3924928 0.0000000 -0.3924928), wk = 0.0034483 k( 191) = ( 0.4025567 -0.0000000 -0.4025567), wk = 0.0034483 k( 192) = ( 0.4126207 -0.0000000 -0.4126207), wk = 0.0034483 k( 193) = ( 0.4226846 -0.0000000 -0.4226846), wk = 0.0034483 k( 194) = ( 0.4327485 -0.0000000 -0.4327485), wk = 0.0034483 k( 195) = ( 0.4428124 0.0000000 -0.4428124), wk = 0.0034483 k( 196) = ( 0.4528763 0.0000000 -0.4528763), wk = 0.0034483 k( 197) = ( 0.4629403 0.0000000 -0.4629403), wk = 0.0034483 k( 198) = ( 0.4730042 -0.0000000 -0.4730042), wk = 0.0034483 k( 199) = ( 0.4830681 0.0000000 -0.4830681), wk = 0.0034483 k( 200) = ( 0.4931320 0.0000000 -0.4931320), wk = 0.0034483 k( 201) = ( 0.5068680 0.4931320 -0.0000000), wk = 0.0034483 k( 202) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034483 k( 203) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034483 k( 204) = ( 0.5002020 0.5002020 0.0143019), wk = 0.0034483 k( 205) = ( 0.5004040 0.5004040 0.0286038), wk = 0.0034483 k( 206) = ( 0.5006060 0.5006060 0.0429056), wk = 0.0034483 k( 207) = ( 0.5008080 0.5008080 0.0572075), wk = 0.0034483 k( 208) = ( 0.5010100 0.5010100 0.0715094), wk = 0.0034483 k( 209) = ( 0.5012120 0.5012120 0.0858113), wk = 0.0034483 k( 210) = ( 0.5014140 0.5014140 0.1001132), wk = 0.0034483 k( 211) = ( 0.5016160 0.5016160 0.1144151), wk = 0.0034483 k( 212) = ( 0.5018180 0.5018180 0.1287169), wk = 0.0034483 k( 213) = ( 0.5020200 0.5020200 0.1430188), wk = 0.0034483 k( 214) = ( 0.5022220 0.5022220 0.1573207), wk = 0.0034483 k( 215) = ( 0.5024240 0.5024240 0.1716226), wk = 0.0034483 k( 216) = ( 0.5026260 0.5026260 0.1859245), wk = 0.0034483 k( 217) = ( 0.5028280 0.5028280 0.2002264), wk = 0.0034483 k( 218) = ( 0.5030300 0.5030300 0.2145283), wk = 0.0034483 k( 219) = ( 0.5032320 0.5032320 0.2288301), wk = 0.0034483 k( 220) = ( 0.5034340 0.5034340 0.2431320), wk = 0.0034483 k( 221) = ( 0.5036360 0.5036360 0.2574339), wk = 0.0034483 k( 222) = ( 0.5038380 0.5038380 0.2717358), wk = 0.0034483 k( 223) = ( 0.5040400 0.5040400 0.2860377), wk = 0.0034483 k( 224) = ( 0.5042420 0.5042420 0.3003395), wk = 0.0034483 k( 225) = ( 0.5044440 0.5044440 0.3146414), wk = 0.0034483 k( 226) = ( 0.5046460 0.5046460 0.3289433), wk = 0.0034483 k( 227) = ( 0.5048480 0.5048480 0.3432452), wk = 0.0034483 k( 228) = ( 0.5050500 0.5050500 0.3575471), wk = 0.0034483 k( 229) = ( 0.5052520 0.5052520 0.3718490), wk = 0.0034483 k( 230) = ( 0.5054540 0.5054540 0.3861508), wk = 0.0034483 k( 231) = ( 0.5056560 0.5056560 0.4004527), wk = 0.0034483 k( 232) = ( 0.5058580 0.5058580 0.4147546), wk = 0.0034483 k( 233) = ( 0.5060600 0.5060600 0.4290565), wk = 0.0034483 k( 234) = ( 0.5062620 0.5062620 0.4433584), wk = 0.0034483 k( 235) = ( 0.5064640 0.5064640 0.4576603), wk = 0.0034483 k( 236) = ( 0.5066660 0.5066660 0.4719621), wk = 0.0034483 k( 237) = ( 0.5068680 0.5068680 0.4862640), wk = 0.0034483 k( 238) = ( 0.5068680 0.5068680 0.4862640), wk = 0.0034483 k( 239) = ( 0.5034340 0.5034340 0.4931320), wk = 0.0034483 k( 240) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034483 k( 241) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0034483 k( 242) = ( 0.5002803 0.0100639 0.0100639), wk = 0.0034483 k( 243) = ( 0.5005607 0.0201278 0.0201278), wk = 0.0034483 k( 244) = ( 0.5008410 0.0301918 0.0301918), wk = 0.0034483 k( 245) = ( 0.5011213 0.0402557 0.0402557), wk = 0.0034483 k( 246) = ( 0.5014016 0.0503196 0.0503196), wk = 0.0034483 k( 247) = ( 0.5016820 0.0603835 0.0603835), wk = 0.0034483 k( 248) = ( 0.5019623 0.0704474 0.0704474), wk = 0.0034483 k( 249) = ( 0.5022426 0.0805113 0.0805113), wk = 0.0034483 k( 250) = ( 0.5025229 0.0905753 0.0905753), wk = 0.0034483 k( 251) = ( 0.5028033 0.1006392 0.1006392), wk = 0.0034483 k( 252) = ( 0.5030836 0.1107031 0.1107031), wk = 0.0034483 k( 253) = ( 0.5033639 0.1207670 0.1207670), wk = 0.0034483 k( 254) = ( 0.5036442 0.1308309 0.1308309), wk = 0.0034483 k( 255) = ( 0.5039246 0.1408949 0.1408949), wk = 0.0034483 k( 256) = ( 0.5042049 0.1509588 0.1509588), wk = 0.0034483 k( 257) = ( 0.5044852 0.1610227 0.1610227), wk = 0.0034483 k( 258) = ( 0.5047655 0.1710866 0.1710866), wk = 0.0034483 k( 259) = ( 0.5050459 0.1811505 0.1811505), wk = 0.0034483 k( 260) = ( 0.5053262 0.1912145 0.1912144), wk = 0.0034483 k( 261) = ( 0.5056065 0.2012784 0.2012784), wk = 0.0034483 k( 262) = ( 0.5058868 0.2113423 0.2113423), wk = 0.0034483 k( 263) = ( 0.5061672 0.2214062 0.2214062), wk = 0.0034483 k( 264) = ( 0.5064475 0.2314701 0.2314701), wk = 0.0034483 k( 265) = ( 0.5067278 0.2415341 0.2415341), wk = 0.0034483 k( 266) = ( 0.5070081 0.2515980 0.2515980), wk = 0.0034483 k( 267) = ( 0.5072885 0.2616619 0.2616619), wk = 0.0034483 k( 268) = ( 0.5075688 0.2717258 0.2717258), wk = 0.0034483 k( 269) = ( 0.5078491 0.2817897 0.2817897), wk = 0.0034483 k( 270) = ( 0.5081294 0.2918536 0.2918536), wk = 0.0034483 k( 271) = ( 0.5084098 0.3019176 0.3019176), wk = 0.0034483 k( 272) = ( 0.5086901 0.3119815 0.3119815), wk = 0.0034483 k( 273) = ( 0.5089704 0.3220454 0.3220454), wk = 0.0034483 k( 274) = ( 0.5092508 0.3321093 0.3321093), wk = 0.0034483 k( 275) = ( 0.5095311 0.3421732 0.3421732), wk = 0.0034483 k( 276) = ( 0.5098114 0.3522371 0.3522371), wk = 0.0034483 k( 277) = ( 0.5100917 0.3623011 0.3623011), wk = 0.0034483 k( 278) = ( 0.5103721 0.3723650 0.3723650), wk = 0.0034483 k( 279) = ( 0.5106524 0.3824289 0.3824289), wk = 0.0034483 k( 280) = ( 0.5109327 0.3924928 0.3924928), wk = 0.0034483 k( 281) = ( 0.5112130 0.4025567 0.4025567), wk = 0.0034483 k( 282) = ( 0.5114934 0.4126207 0.4126207), wk = 0.0034483 k( 283) = ( 0.5117737 0.4226846 0.4226846), wk = 0.0034483 k( 284) = ( 0.5120540 0.4327485 0.4327485), wk = 0.0034483 k( 285) = ( 0.5123344 0.4428124 0.4428124), wk = 0.0034483 k( 286) = ( 0.5126147 0.4528763 0.4528763), wk = 0.0034483 k( 287) = ( 0.5128950 0.4629403 0.4629403), wk = 0.0034483 k( 288) = ( 0.5131753 0.4730042 0.4730042), wk = 0.0034483 k( 289) = ( 0.5134557 0.4830681 0.4830681), wk = 0.0034483 k( 290) = ( 0.5137360 0.4931320 0.4931320), wk = 0.0034483 Dense grid: 61493 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 33401 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 188, 46) NL pseudopotentials 0.13 Mb ( 94, 92) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1282) G-vector shells 0.01 Mb ( 1056) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.53 Mb ( 188, 184) Each subspace H/S matrix 0.52 Mb ( 184, 184) Each matrix 0.13 Mb ( 92, 2, 46) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./TlIO3.save/charge-density.dat Starting wfc are 50 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 41.5 secs Computing kpt #: 2 total cpu time spent up to now is 43.0 secs Computing kpt #: 3 total cpu time spent up to now is 44.3 secs Computing kpt #: 4 total cpu time spent up to now is 45.7 secs Computing kpt #: 5 total cpu time spent up to now is 47.0 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 50.2 secs Computing kpt #: 8 total cpu time spent up to now is 51.5 secs Computing kpt #: 9 total cpu time spent up to now is 53.0 secs Computing kpt #: 10 total cpu time spent up to now is 54.3 secs Computing kpt #: 11 total cpu time spent up to now is 55.8 secs Computing kpt #: 12 total cpu time spent up to now is 57.2 secs Computing kpt #: 13 total cpu time spent up to now is 58.5 secs Computing kpt #: 14 total cpu time spent up to now is 59.8 secs Computing kpt #: 15 total cpu time spent up to now is 61.2 secs Computing kpt #: 16 total cpu time spent up to now is 62.5 secs Computing kpt #: 17 total cpu time spent up to now is 64.0 secs Computing kpt #: 18 total cpu time spent up to now is 65.4 secs Computing kpt #: 19 total cpu time spent up to now is 66.8 secs Computing kpt #: 20 total cpu time spent up to now is 68.2 secs Computing kpt #: 21 total cpu time spent up to now is 69.5 secs Computing kpt #: 22 total cpu time spent up to now is 70.9 secs Computing kpt #: 23 total cpu time spent up to now is 72.4 secs Computing kpt #: 24 total cpu time spent up to now is 73.9 secs Computing kpt #: 25 total cpu time spent up to now is 75.5 secs Computing kpt #: 26 total cpu time spent up to now is 77.3 secs Computing kpt #: 27 total cpu time spent up to now is 78.7 secs Computing kpt #: 28 total cpu time spent up to now is 80.3 secs Computing kpt #: 29 total cpu time spent up to now is 81.7 secs Computing kpt #: 30 total cpu time spent up to now is 83.3 secs Computing kpt #: 31 total cpu time spent up to now is 84.8 secs Computing kpt #: 32 total cpu time spent up to now is 86.4 secs Computing kpt #: 33 total cpu time spent up to now is 88.0 secs Computing kpt #: 34 total cpu time spent up to now is 89.5 secs Computing kpt #: 35 total cpu time spent up to now is 91.8 secs Computing kpt #: 36 total cpu time spent up to now is 94.2 secs Computing kpt #: 37 total cpu time spent up to now is 96.2 secs Computing kpt #: 38 total cpu time spent up to now is 98.0 secs Computing kpt #: 39 total cpu time spent up to now is 99.5 secs Computing kpt #: 40 total cpu time spent up to now is 101.0 secs Computing kpt #: 41 total cpu time spent up to now is 102.5 secs Computing kpt #: 42 total cpu time spent up to now is 104.1 secs Computing kpt #: 43 total cpu time spent up to now is 105.7 secs Computing kpt #: 44 total cpu time spent up to now is 107.1 secs Computing kpt #: 45 total cpu time spent up to now is 108.5 secs Computing kpt #: 46 total cpu time spent up to now is 110.0 secs Computing kpt #: 47 total cpu time spent up to now is 111.5 secs Computing kpt #: 48 total cpu time spent up to now is 113.0 secs Computing kpt #: 49 total cpu time spent up to now is 114.4 secs Computing kpt #: 50 total cpu time spent up to now is 115.9 secs Computing kpt #: 51 total cpu time spent up to now is 117.4 secs Computing kpt #: 52 total cpu time spent up to now is 118.9 secs Computing kpt #: 53 total cpu time spent up to now is 120.3 secs Computing kpt #: 54 total cpu time spent up to now is 121.8 secs Computing kpt #: 55 total cpu time spent up to now is 123.3 secs Computing kpt #: 56 total cpu time spent up to now is 124.8 secs Computing kpt #: 57 total cpu time spent up to now is 126.3 secs Computing kpt #: 58 total cpu time spent up to now is 127.8 secs Computing kpt #: 59 total cpu time spent up to now is 129.3 secs Computing kpt #: 60 total cpu time spent up to now is 130.8 secs Computing kpt #: 61 total cpu time spent up to now is 132.7 secs Computing kpt #: 62 total cpu time spent up to now is 134.4 secs Computing kpt #: 63 total cpu time spent up to now is 135.9 secs Computing kpt #: 64 total cpu time spent up to now is 137.2 secs Computing kpt #: 65 total cpu time spent up to now is 138.5 secs Computing kpt #: 66 total cpu time spent up to now is 139.7 secs Computing kpt #: 67 total cpu time spent up to now is 140.9 secs Computing kpt #: 68 total cpu time spent up to now is 142.1 secs Computing kpt #: 69 total cpu time spent up to now is 143.2 secs Computing kpt #: 70 total cpu time spent up to now is 144.4 secs Computing kpt #: 71 total cpu time spent up to now is 145.5 secs Computing kpt #: 72 total cpu time spent up to now is 146.7 secs Computing kpt #: 73 total cpu time spent up to now is 147.8 secs Computing kpt #: 74 total cpu time spent up to now is 149.0 secs Computing kpt #: 75 total cpu time spent up to now is 150.1 secs Computing kpt #: 76 total cpu time spent up to now is 151.2 secs Computing kpt #: 77 total cpu time spent up to now is 152.5 secs Computing kpt #: 78 total cpu time 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secs Computing kpt #: 94 total cpu time spent up to now is 170.0 secs Computing kpt #: 95 total cpu time spent up to now is 171.0 secs Computing kpt #: 96 total cpu time spent up to now is 172.0 secs Computing kpt #: 97 total cpu time spent up to now is 173.0 secs Computing kpt #: 98 total cpu time spent up to now is 174.1 secs Computing kpt #: 99 total cpu time spent up to now is 175.1 secs Computing kpt #: 100 total cpu time spent up to now is 176.2 secs Computing kpt #: 101 total cpu time spent up to now is 177.4 secs Computing kpt #: 102 total cpu time spent up to now is 178.5 secs Computing kpt #: 103 total cpu time spent up to now is 179.6 secs Computing kpt #: 104 total cpu time spent up to now is 180.7 secs Computing kpt #: 105 total cpu time spent up to now is 181.7 secs Computing kpt #: 106 total cpu time spent up to now is 182.9 secs Computing kpt #: 107 total cpu time spent up to now is 184.0 secs Computing kpt #: 108 total cpu time spent up to now is 185.1 secs Computing kpt #: 109 total cpu time spent up to now is 186.2 secs Computing kpt #: 110 total cpu time spent up to now is 187.3 secs Computing kpt #: 111 total cpu time spent up to now is 188.4 secs Computing kpt #: 112 total cpu time spent up to now is 189.6 secs Computing kpt #: 113 total cpu time spent up to now is 190.6 secs Computing kpt #: 114 total cpu time spent up to now is 191.7 secs Computing kpt #: 115 total cpu time spent up to now is 192.8 secs Computing kpt #: 116 total cpu time spent up to now is 193.9 secs Computing kpt #: 117 total cpu time spent up to now is 195.1 secs Computing kpt #: 118 total cpu time spent up to now is 196.2 secs Computing kpt #: 119 total cpu time spent up to now is 197.3 secs Computing kpt #: 120 total cpu time spent up to now is 198.4 secs Computing kpt #: 121 total cpu time spent up to now is 199.6 secs Computing kpt #: 122 total cpu time spent up to now is 200.8 secs Computing kpt #: 123 total cpu time spent up to now is 202.0 secs Computing kpt #: 124 total cpu time spent up to now is 203.2 secs Computing kpt #: 125 total cpu time spent up to now is 204.4 secs Computing kpt #: 126 total cpu time spent up to now is 205.6 secs Computing kpt #: 127 total cpu time spent up to now is 206.9 secs Computing kpt #: 128 total cpu time spent up to now is 208.1 secs Computing kpt #: 129 total cpu time spent up to now is 209.3 secs Computing kpt #: 130 total cpu time spent up to now is 210.5 secs Computing kpt #: 131 total cpu time spent up to now is 211.8 secs Computing kpt #: 132 total cpu time spent up to now is 213.1 secs Computing kpt #: 133 total cpu time spent up to now is 214.5 secs Computing kpt #: 134 total cpu time spent up to now is 215.7 secs Computing kpt #: 135 total cpu time spent up to now is 217.0 secs Computing kpt #: 136 total cpu time spent up to now is 218.5 secs Computing kpt #: 137 total cpu time spent up to now is 220.0 secs Computing kpt #: 138 total cpu time spent up to now is 221.2 secs Computing kpt #: 139 total cpu time spent up to now is 222.6 secs Computing kpt #: 140 total cpu time spent up to now is 224.1 secs Computing kpt #: 141 total cpu time spent up to now is 225.6 secs Computing kpt #: 142 total cpu time spent up to now is 227.1 secs Computing kpt #: 143 total cpu time spent up to now is 228.4 secs Computing kpt #: 144 total cpu time spent up to now is 230.0 secs Computing kpt #: 145 total cpu time spent up to now is 231.7 secs Computing kpt #: 146 total cpu time spent up to now is 233.1 secs Computing kpt #: 147 total cpu time spent up to now is 234.7 secs Computing kpt #: 148 total cpu time spent up to now is 236.1 secs Computing kpt #: 149 total cpu time spent up to now is 237.5 secs Computing kpt #: 150 total cpu time spent up to now is 238.8 secs Computing kpt #: 151 total cpu time spent up to now is 240.1 secs Computing kpt #: 152 total cpu time spent up to now is 241.4 secs Computing kpt #: 153 total cpu time spent up to now is 242.8 secs Computing kpt #: 154 total cpu time spent up to now is 244.3 secs Computing kpt #: 155 total cpu time spent up to now is 246.0 secs Computing kpt #: 156 total cpu time spent up to now is 247.4 secs Computing kpt #: 157 total cpu time spent up to now is 248.8 secs Computing kpt #: 158 total cpu time spent up to now is 250.2 secs Computing kpt #: 159 total cpu time spent up to now is 251.6 secs Computing kpt #: 160 total cpu time spent up to now is 252.9 secs Computing kpt #: 161 total cpu time spent up to now is 254.3 secs Computing kpt #: 162 total cpu time spent up to now is 255.7 secs Computing kpt #: 163 total cpu time spent up to now is 257.1 secs Computing kpt #: 164 total cpu time spent up to now is 258.5 secs Computing kpt #: 165 total cpu time spent up to now is 260.0 secs Computing kpt #: 166 total cpu time spent up to now is 261.5 secs Computing kpt #: 167 total cpu time spent up to now is 262.9 secs Computing kpt #: 168 total cpu time spent up to now is 264.4 secs Computing kpt #: 169 total cpu time spent up to now is 265.8 secs Computing kpt #: 170 total cpu time spent up to now is 267.4 secs Computing kpt #: 171 total cpu time spent up to now is 268.9 secs Computing kpt #: 172 total cpu time spent up to now is 270.5 secs Computing kpt #: 173 total cpu time spent up to now is 272.0 secs Computing kpt #: 174 total cpu time spent up to now is 273.4 secs Computing kpt #: 175 total cpu time spent up to now is 274.9 secs Computing kpt #: 176 total cpu time spent up to now is 276.2 secs Computing kpt #: 177 total cpu time spent up to now is 277.9 secs Computing kpt #: 178 total cpu time spent up to now is 279.3 secs Computing kpt #: 179 total cpu time spent up to now is 280.7 secs Computing kpt #: 180 total cpu time spent up to now is 282.1 secs Computing kpt #: 181 total cpu time spent up to now is 283.5 secs Computing kpt #: 182 total cpu time spent up to now is 284.9 secs Computing kpt #: 183 total cpu time spent up to now is 286.3 secs Computing kpt #: 184 total cpu time spent up to now is 287.7 secs Computing kpt #: 185 total cpu time spent up to now is 289.0 secs Computing kpt #: 186 total cpu time spent up to now is 290.5 secs Computing kpt #: 187 total cpu time spent up to now is 291.9 secs Computing kpt #: 188 total cpu time spent up to now is 293.3 secs Computing kpt #: 189 total cpu time spent up to now is 294.8 secs Computing kpt #: 190 total cpu time spent up to now is 296.2 secs Computing kpt #: 191 total cpu time spent up to now is 297.6 secs Computing kpt #: 192 total cpu time spent up to now is 299.1 secs Computing kpt #: 193 total cpu time spent up to now is 300.6 secs Computing kpt #: 194 total cpu time spent up to now is 301.8 secs Computing kpt #: 195 total cpu time spent up to now is 303.5 secs Computing kpt #: 196 total cpu time spent up to now is 304.7 secs Computing kpt #: 197 total cpu time spent up to now is 306.0 secs Computing kpt #: 198 total cpu time spent up to now is 307.2 secs Computing kpt #: 199 total cpu time spent up to now is 308.5 secs Computing kpt #: 200 total cpu time spent up to now is 309.8 secs Computing kpt #: 201 total cpu time spent up to now is 311.0 secs Computing kpt #: 202 total cpu time spent up to now is 312.2 secs Computing kpt #: 203 total cpu time spent up to now is 313.4 secs Computing kpt #: 204 total cpu time spent up to now is 314.7 secs Computing kpt #: 205 total cpu time spent up to now is 315.9 secs Computing kpt #: 206 total cpu time spent up to now is 317.2 secs Computing kpt #: 207 total cpu time spent up to now is 318.4 secs Computing kpt #: 208 total cpu time spent up to now is 319.6 secs Computing kpt #: 209 total cpu time spent up to now is 320.9 secs Computing kpt #: 210 total cpu time spent up to now is 322.1 secs Computing kpt #: 211 total cpu time spent up to now is 323.5 secs Computing kpt #: 212 total cpu time spent up to now is 324.7 secs Computing kpt #: 213 total cpu time spent up to now is 326.0 secs Computing kpt #: 214 total cpu time spent up to now is 327.2 secs Computing kpt #: 215 total cpu time spent up to now is 328.4 secs Computing kpt #: 216 total cpu time spent up to now is 329.6 secs Computing kpt #: 217 total cpu time spent up to now is 330.7 secs Computing kpt #: 218 total cpu time spent up to now is 331.9 secs Computing kpt #: 219 total cpu time spent up to now is 333.1 secs Computing kpt #: 220 total cpu time spent up to now is 334.3 secs Computing kpt #: 221 total cpu time spent up to now is 335.5 secs Computing kpt #: 222 total cpu time spent up to now is 336.7 secs Computing kpt #: 223 total cpu time spent up to now is 337.8 secs Computing kpt #: 224 total cpu time spent up to now is 339.0 secs Computing kpt #: 225 total cpu time spent up to now is 340.1 secs Computing kpt #: 226 total cpu time spent up to now is 341.2 secs Computing kpt #: 227 total cpu time spent up to now is 342.4 secs Computing kpt #: 228 total cpu time spent up to now is 343.5 secs Computing kpt #: 229 total cpu time spent up to now is 344.6 secs Computing kpt #: 230 total cpu time spent up to now is 345.8 secs Computing kpt #: 231 total cpu time spent up to now is 346.8 secs Computing kpt #: 232 total cpu time spent up to now is 347.8 secs Computing kpt #: 233 total cpu time spent up to now is 348.9 secs Computing kpt #: 234 total cpu time spent up to now is 349.9 secs Computing kpt #: 235 total cpu time spent up to now is 350.9 secs Computing kpt #: 236 total cpu time spent up to now is 351.9 secs Computing kpt #: 237 total cpu time spent up to now is 352.9 secs Computing kpt #: 238 total cpu time spent up to now is 353.9 secs Computing kpt #: 239 total cpu time spent up to now is 354.9 secs Computing kpt #: 240 total cpu time spent up to now is 355.9 secs Computing kpt #: 241 total cpu time spent up to now is 357.4 secs Computing kpt #: 242 total cpu time spent up to now is 358.7 secs Computing kpt #: 243 total cpu time spent up to now is 360.2 secs Computing kpt #: 244 total cpu time spent up to now is 361.6 secs Computing kpt #: 245 total cpu time spent up to now is 362.9 secs Computing kpt #: 246 total cpu time spent up to now is 364.3 secs Computing kpt #: 247 total cpu time spent up to now is 365.5 secs Computing kpt #: 248 total cpu time spent up to now is 366.9 secs Computing kpt #: 249 total cpu time spent up to now is 368.4 secs Computing kpt #: 250 total cpu time spent up to now is 369.8 secs Computing kpt #: 251 total cpu time spent up to now is 371.2 secs Computing kpt #: 252 total cpu time spent up to now is 372.5 secs Computing kpt #: 253 total cpu time spent up to now is 373.7 secs Computing kpt #: 254 total cpu time spent up to now is 375.1 secs Computing kpt #: 255 total cpu time spent up to now is 376.5 secs Computing kpt #: 256 total cpu time spent up to now is 377.8 secs Computing kpt #: 257 total cpu time spent up to now is 379.1 secs Computing kpt #: 258 total cpu time spent up to now is 380.4 secs Computing kpt #: 259 total cpu time spent up to now is 381.8 secs Computing kpt #: 260 total cpu time spent up to now is 383.0 secs Computing kpt #: 261 total cpu time spent up to now is 384.2 secs Computing kpt #: 262 total cpu time spent up to now is 385.4 secs Computing kpt #: 263 total cpu time spent up to now is 386.7 secs Computing kpt #: 264 total cpu time spent up to now is 387.7 secs Computing kpt #: 265 total cpu time spent up to now is 388.8 secs Computing kpt #: 266 total cpu time spent up to now is 390.4 secs Computing kpt #: 267 total cpu time spent up to now is 392.0 secs Computing kpt #: 268 total cpu time spent up to now is 393.9 secs Computing kpt #: 269 total cpu time spent up to now is 395.5 secs Computing kpt #: 270 total cpu time spent up to now is 397.0 secs Computing kpt #: 271 total cpu time spent up to now is 398.1 secs Computing kpt #: 272 total cpu time spent up to now is 399.3 secs Computing kpt #: 273 total cpu time spent up to now is 400.4 secs Computing kpt #: 274 total cpu time spent up to now is 401.5 secs Computing kpt #: 275 total cpu time spent up to now is 402.6 secs Computing kpt #: 276 total cpu time spent up to now is 403.8 secs Computing kpt #: 277 total cpu time spent up to now is 404.9 secs Computing kpt #: 278 total cpu time spent up to now is 406.0 secs Computing kpt #: 279 total cpu time spent up to now is 407.1 secs Computing kpt #: 280 total cpu time spent up to now is 408.2 secs Computing kpt #: 281 total cpu time spent up to now is 409.3 secs Computing kpt #: 282 total cpu time spent up to now is 410.4 secs Computing kpt #: 283 total cpu time spent up to now is 411.6 secs Computing kpt #: 284 total cpu time spent up to now is 412.5 secs Computing kpt #: 285 total cpu time spent up to now is 413.6 secs Computing kpt #: 286 total cpu time spent up to now is 414.6 secs Computing kpt #: 287 total cpu time spent up to now is 415.6 secs Computing kpt #: 288 total cpu time spent up to now is 416.6 secs Computing kpt #: 289 total cpu time spent up to now is 417.7 secs Computing kpt #: 290 total cpu time spent up to now is 418.6 secs ethr = 2.63E-11, avg # of iterations = 29.3 total cpu time spent up to now is 419.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4169 PWs) bands (ev): -14.9362 -14.9362 -11.9277 -11.9277 -11.8659 -11.8659 -5.1239 -5.1239 -5.1187 -5.1187 -4.1844 -4.1844 -2.9530 -2.9530 -2.9507 -2.9507 -2.9205 -2.9205 -1.1606 -1.1606 -0.6513 -0.6513 -0.6344 -0.6344 2.2364 2.2364 3.6322 3.6322 3.6651 3.6651 3.8528 3.8528 3.8707 3.8707 3.9841 3.9841 4.2205 4.2205 10.7151 10.7151 11.6802 11.6802 12.2079 12.2079 12.4374 12.4374 k = 0.0143-0.0002-0.0002 ( 4172 PWs) bands (ev): -14.9360 -14.9358 -11.9284 -11.9275 -11.8661 -11.8661 -5.1241 -5.1238 -5.1189 -5.1185 -4.1871 -4.1861 -2.9536 -2.9530 -2.9509 -2.9500 -2.9207 -2.9205 -1.1795 -1.1393 -0.6696 -0.6575 -0.6335 -0.6036 2.2336 2.2356 3.6314 3.6326 3.6648 3.6650 3.8526 3.8542 3.8716 3.8717 3.9833 3.9863 4.2204 4.2210 10.7009 10.7249 11.6733 11.6823 12.2049 12.2053 12.4044 12.4584 k = 0.0286-0.0004-0.0004 ( 4167 PWs) bands (ev): -14.9352 -14.9347 -11.9295 -11.9278 -11.8668 -11.8668 -5.1243 -5.1237 -5.1190 -5.1182 -4.1941 -4.1922 -2.9542 -2.9533 -2.9506 -2.9490 -2.9208 -2.9205 -1.1955 -1.1161 -0.6938 -0.6643 -0.6191 -0.5658 2.2273 2.2312 3.6300 3.6323 3.6645 3.6651 3.8537 3.8566 3.8744 3.8747 3.9841 3.9901 4.2206 4.2217 10.6823 10.7299 11.6617 11.6797 12.1966 12.1968 12.3628 12.4578 k = 0.0429-0.0006-0.0006 ( 4163 PWs) bands (ev): -14.9338 -14.9330 -11.9312 -11.9285 -11.8679 -11.8678 -5.1245 -5.1237 -5.1191 -5.1180 -4.2054 -4.2025 -2.9550 -2.9537 -2.9500 -2.9478 -2.9211 -2.9206 -1.2084 -1.0922 -0.7139 -0.6694 -0.6002 -0.5234 2.2176 2.2236 3.6266 3.6297 3.6652 3.6664 3.8561 3.8602 3.8787 3.8794 3.9868 3.9958 4.2211 4.2227 10.6594 10.7300 11.6451 11.6721 12.1813 12.1830 12.3152 12.4408 k = 0.0571-0.0008-0.0008 ( 4163 PWs) bands (ev): -14.9317 -14.9308 -11.9335 -11.9298 -11.8693 -11.8692 -5.1249 -5.1238 -5.1192 -5.1178 -4.2207 -4.2168 -2.9558 -2.9542 -2.9494 -2.9465 -2.9215 -2.9208 -1.2180 -1.0685 -0.7294 -0.6731 -0.5766 -0.4768 2.2049 2.2129 3.6205 3.6240 3.6673 3.6692 3.8599 3.8648 3.8844 3.8857 3.9921 4.0040 4.2218 4.2239 10.6323 10.7249 11.6233 11.6592 12.1563 12.1642 12.2658 12.4165 k = 0.0714-0.0010-0.0010 ( 4163 PWs) bands (ev): -14.9291 -14.9279 -11.9363 -11.9317 -11.8711 -11.8707 -5.1252 -5.1239 -5.1192 -5.1176 -4.2397 -4.2348 -2.9567 -2.9545 -2.9488 -2.9452 -2.9219 -2.9210 -1.2245 -1.0465 -0.7403 -0.6754 -0.5475 -0.4262 2.1894 2.1997 3.6116 3.6153 3.6702 3.6728 3.8649 3.8703 3.8910 3.8931 4.0009 4.0153 4.2229 4.2254 10.6010 10.7141 11.5959 11.6405 12.1172 12.1409 12.2210 12.3872 k = 0.0857-0.0012-0.0012 ( 4160 PWs) bands (ev): -14.9259 -14.9245 -11.9399 -11.9343 -11.8730 -11.8725 -5.1256 -5.1241 -5.1193 -5.1174 -4.2621 -4.2562 -2.9576 -2.9548 -2.9481 -2.9438 -2.9225 -2.9214 -1.2280 -1.0271 -0.7466 -0.6766 -0.5122 -0.3718 2.1718 2.1843 3.6004 3.6041 3.6730 3.6762 3.8708 3.8765 3.8980 3.9011 4.0141 4.0307 4.2241 4.2270 10.5655 10.6975 11.5626 11.6156 12.0626 12.1136 12.1844 12.3532 k = 0.1000-0.0014-0.0014 ( 4160 PWs) bands (ev): -14.9221 -14.9205 -11.9442 -11.9377 -11.8750 -11.8742 -5.1260 -5.1243 -5.1193 -5.1172 -4.2874 -4.2805 -2.9585 -2.9551 -2.9475 -2.9423 -2.9231 -2.9218 -1.2288 -1.0111 -0.7487 -0.6766 -0.4704 -0.3140 2.1524 2.1673 3.5874 3.5911 3.6749 3.6784 3.8775 3.8831 3.9048 3.9092 4.0326 4.0509 4.2255 4.2287 10.5259 10.6743 11.5230 11.5839 11.9977 12.0834 12.1532 12.3146 k = 0.1143-0.0016-0.0016 ( 4156 PWs) bands (ev): -14.9178 -14.9160 -11.9493 -11.9418 -11.8770 -11.8760 -5.1264 -5.1246 -5.1194 -5.1170 -4.3153 -4.3074 -2.9594 -2.9553 -2.9469 -2.9408 -2.9237 -2.9222 -1.2271 -0.9987 -0.7471 -0.6758 -0.4219 -0.2531 2.1318 2.1493 3.5729 3.5765 3.6755 3.6791 3.8844 3.8901 3.9112 3.9171 4.0570 4.0764 4.2270 4.2306 10.4822 10.6443 11.4765 11.5448 11.9282 12.0513 12.1242 12.2714 k = 0.1286-0.0018-0.0018 ( 4158 PWs) bands (ev): -14.9130 -14.9110 -11.9552 -11.9469 -11.8788 -11.8776 -5.1268 -5.1249 -5.1195 -5.1169 -4.3453 -4.3364 -2.9604 -2.9554 -2.9464 -2.9394 -2.9244 -2.9227 -1.2232 -0.9894 -0.7426 -0.6740 -0.3670 -0.1895 2.1104 2.1307 3.5572 3.5607 3.6745 3.6779 3.8915 3.8972 3.9170 3.9245 4.0869 4.1070 4.2286 4.2324 10.4342 10.6071 11.4230 11.4980 11.8578 12.0182 12.0960 12.2239 k = 0.1429-0.0020-0.0020 ( 4155 PWs) bands (ev): -14.9077 -14.9055 -11.9619 -11.9528 -11.8805 -11.8791 -5.1272 -5.1251 -5.1196 -5.1168 -4.3770 -4.3672 -2.9614 -2.9556 -2.9459 -2.9380 -2.9251 -2.9233 -1.2173 -0.9827 -0.7360 -0.6715 -0.3066 -0.1237 2.0889 2.1121 3.5406 3.5440 3.6720 3.6751 3.8987 3.9044 3.9227 3.9314 4.1219 4.1424 4.2303 4.2343 10.3822 10.5622 11.3621 11.4435 11.7891 11.9845 12.0681 12.1730 k = 0.1571-0.0022-0.0022 ( 4156 PWs) bands (ev): -14.9020 -14.8996 -11.9694 -11.9596 -11.8819 -11.8804 -5.1276 -5.1255 -5.1198 -5.1168 -4.4099 -4.3993 -2.9624 -2.9557 -2.9454 -2.9366 -2.9258 -2.9239 -1.2097 -0.9777 -0.7279 -0.6682 -0.2413 -0.0563 2.0677 2.0940 3.5233 3.5265 3.6682 3.6708 3.9057 3.9117 3.9282 3.9381 4.1611 4.1817 4.2319 4.2361 10.3262 10.5097 11.2939 11.3813 11.7238 11.9497 12.0408 12.1205 k = 0.1714-0.0024-0.0024 ( 4161 PWs) bands (ev): -14.8958 -14.8933 -11.9776 -11.9672 -11.8832 -11.8815 -5.1281 -5.1258 -5.1200 -5.1168 -4.4438 -4.4324 -2.9634 -2.9559 -2.9450 -2.9353 -2.9266 -2.9245 -1.2008 -0.9739 -0.7190 -0.6644 -0.1724 0.0122 2.0472 2.0770 3.5054 3.5085 3.6632 3.6653 3.9126 3.9190 3.9340 3.9447 4.2035 4.2240 4.2340 4.2381 10.2663 10.4496 11.2186 11.3119 11.6630 11.9128 12.0141 12.0687 k = 0.1857-0.0026-0.0026 ( 4159 PWs) bands (ev): -14.8893 -14.8867 -11.9864 -11.9756 -11.8842 -11.8825 -5.1286 -5.1261 -5.1202 -5.1168 -4.4781 -4.4661 -2.9644 -2.9561 -2.9447 -2.9342 -2.9273 -2.9251 -1.1906 -0.9708 -0.7094 -0.6599 -0.1007 0.0809 2.0279 2.0614 3.4871 3.4900 3.6573 3.6589 3.9195 3.9264 3.9400 3.9513 4.2347 4.2376 4.2510 4.2703 10.2027 10.3823 11.1366 11.2357 11.6074 11.8722 11.9883 12.0209 k = 0.2000-0.0028-0.0028 ( 4157 PWs) bands (ev): -14.8825 -14.8798 -11.9958 -11.9847 -11.8850 -11.8833 -5.1290 -5.1264 -5.1205 -5.1168 -4.5125 -4.5000 -2.9654 -2.9563 -2.9444 -2.9331 -2.9279 -2.9256 -1.1794 -0.9680 -0.6996 -0.6550 -0.0274 0.1494 2.0103 2.0477 3.4685 3.4713 3.6509 3.6518 3.9265 3.9339 3.9464 3.9580 4.2362 4.2402 4.2974 4.3177 10.1357 10.3084 11.0487 11.1531 11.5572 11.8267 11.9635 11.9793 k = 0.2143-0.0030-0.0030 ( 4158 PWs) bands (ev): -14.8755 -14.8726 -12.0057 -11.9943 -11.8856 -11.8839 -5.1295 -5.1267 -5.1209 -5.1169 -4.5468 -4.5339 -2.9664 -2.9566 -2.9441 -2.9323 -2.9285 -2.9260 -1.1674 -0.9652 -0.6895 -0.6496 0.0465 0.2167 1.9948 2.0363 3.4498 3.4525 3.6441 3.6446 3.9335 3.9415 3.9531 3.9651 4.2375 4.2415 4.3463 4.3665 10.0657 10.2289 10.9558 11.0647 11.5122 11.7768 11.9398 11.9446 k = 0.2286-0.0032-0.0032 ( 4160 PWs) bands (ev): -14.8682 -14.8653 -12.0159 -12.0044 -11.8861 -11.8844 -5.1300 -5.1270 -5.1213 -5.1171 -4.5806 -4.5674 -2.9674 -2.9569 -2.9440 -2.9318 -2.9290 -2.9263 -1.1548 -0.9624 -0.6795 -0.6439 0.1201 0.2822 1.9818 2.0277 3.4311 3.4336 3.6373 3.6374 3.9409 3.9491 3.9600 3.9724 4.2387 4.2426 4.3962 4.4163 9.9930 10.1446 10.8587 10.9713 11.4721 11.7246 11.9157 11.9173 k = 0.2429-0.0034-0.0034 ( 4160 PWs) bands (ev): -14.8607 -14.8578 -12.0264 -12.0148 -11.8864 -11.8849 -5.1304 -5.1272 -5.1218 -5.1173 -4.6137 -4.6003 -2.9683 -2.9574 -2.9439 -2.9316 -2.9293 -2.9262 -1.1417 -0.9596 -0.6694 -0.6378 0.1922 0.3451 1.9717 2.0219 3.4125 3.4149 3.6302 3.6308 3.9486 3.9569 3.9672 3.9803 4.2397 4.2435 4.4466 4.4664 9.9183 10.0568 10.7586 10.8734 11.4364 11.6723 11.8910 11.8958 k = 0.2571-0.0036-0.0036 ( 4163 PWs) bands (ev): -14.8532 -14.8502 -12.0370 -12.0256 -11.8867 -11.8852 -5.1309 -5.1275 -5.1224 -5.1176 -4.6458 -4.6324 -2.9692 -2.9578 -2.9438 -2.9318 -2.9296 -2.9259 -1.1283 -0.9566 -0.6594 -0.6316 0.2621 0.4048 1.9648 2.0194 3.3941 3.3964 3.6238 3.6248 3.9566 3.9646 3.9746 3.9887 4.2405 4.2442 4.4970 4.5164 9.8420 9.9665 10.6563 10.7720 11.4048 11.6217 11.8694 11.8756 k = 0.2714-0.0038-0.0038 ( 4165 PWs) bands (ev): -14.8456 -14.8426 -12.0478 -12.0364 -11.8868 -11.8854 -5.1314 -5.1278 -5.1230 -5.1179 -4.6768 -4.6635 -2.9700 -2.9584 -2.9438 -2.9322 -2.9298 -2.9255 -1.1147 -0.9535 -0.6496 -0.6251 0.3288 0.4605 1.9612 2.0202 3.3762 3.3783 3.6180 3.6194 3.9648 3.9721 3.9825 3.9980 4.2412 4.2447 4.5470 4.5659 9.7648 9.8749 10.5530 10.6679 11.3766 11.5737 11.8500 11.8564 k = 0.2857-0.0040-0.0040 ( 4171 PWs) bands (ev): -14.8381 -14.8351 -12.0584 -12.0473 -11.8869 -11.8856 -5.1319 -5.1281 -5.1237 -5.1183 -4.7064 -4.6934 -2.9708 -2.9591 -2.9438 -2.9328 -2.9299 -2.9250 -1.1010 -0.9504 -0.6399 -0.6185 0.3916 0.5118 1.9613 2.0242 3.3586 3.3607 3.6133 3.6150 3.9732 3.9794 3.9909 4.0081 4.2417 4.2450 4.5961 4.6144 9.6873 9.7830 10.4496 10.5622 11.3515 11.5288 11.8324 11.8385 k = 0.3000-0.0042-0.0042 ( 4171 PWs) bands (ev): -14.8306 -14.8277 -12.0690 -12.0582 -11.8870 -11.8857 -5.1324 -5.1284 -5.1244 -5.1186 -4.7345 -4.7218 -2.9716 -2.9598 -2.9438 -2.9334 -2.9298 -2.9245 -1.0874 -0.9474 -0.6305 -0.6120 0.4498 0.5583 1.9649 2.0312 3.3417 3.3436 3.6096 3.6116 3.9813 3.9863 4.0003 4.0193 4.2420 4.2451 4.6439 4.6615 9.6101 9.6917 10.3471 10.4560 11.3291 11.4875 11.8162 11.8216 k = 0.3143-0.0044-0.0044 ( 4175 PWs) bands (ev): -14.8233 -14.8204 -12.0793 -12.0689 -11.8869 -11.8858 -5.1329 -5.1287 -5.1251 -5.1191 -4.7609 -4.7488 -2.9723 -2.9607 -2.9438 -2.9341 -2.9297 -2.9240 -1.0739 -0.9444 -0.6214 -0.6054 0.5030 0.5997 1.9721 2.0410 3.3254 3.3272 3.6071 3.6093 3.9889 3.9928 4.0108 4.0316 4.2423 4.2451 4.6901 4.7068 9.5340 9.6022 10.2464 10.3504 11.3092 11.4497 11.8012 11.8059 k = 0.3286-0.0046-0.0046 ( 4167 PWs) bands (ev): -14.8161 -14.8134 -12.0892 -12.0793 -11.8869 -11.8859 -5.1334 -5.1291 -5.1257 -5.1195 -4.7856 -4.7741 -2.9728 -2.9616 -2.9438 -2.9348 -2.9294 -2.9235 -1.0606 -0.9416 -0.6127 -0.5990 0.5509 0.6361 1.9825 2.0530 3.3099 3.3116 3.6059 3.6083 3.9960 3.9989 4.0228 4.0449 4.2424 4.2450 4.7341 4.7498 9.4597 9.5152 10.1485 10.2464 11.2914 11.4153 11.7875 11.7913 k = 0.3429-0.0048-0.0048 ( 4165 PWs) bands (ev): -14.8093 -14.8066 -12.0988 -12.0894 -11.8868 -11.8859 -5.1340 -5.1297 -5.1262 -5.1200 -4.8085 -4.7977 -2.9733 -2.9625 -2.9437 -2.9355 -2.9291 -2.9232 -1.0477 -0.9391 -0.6044 -0.5927 0.5932 0.6675 1.9958 2.0666 3.2953 3.2969 3.6059 3.6084 4.0023 4.0046 4.0361 4.0592 4.2424 4.2448 4.7757 4.7903 9.3878 9.4317 10.0542 10.1452 11.2757 11.3842 11.7748 11.7779 k = 0.3571-0.0050-0.0050 ( 4174 PWs) bands (ev): -14.8027 -14.8002 -12.1078 -12.0990 -11.8868 -11.8859 -5.1346 -5.1304 -5.1267 -5.1206 -4.8294 -4.8194 -2.9738 -2.9636 -2.9437 -2.9362 -2.9287 -2.9229 -1.0353 -0.9368 -0.5965 -0.5867 0.6301 0.6941 2.0114 2.0812 3.2816 3.2831 3.6071 3.6097 4.0081 4.0098 4.0506 4.0743 4.2423 4.2444 4.8145 4.8278 9.3191 9.3525 9.9646 10.0480 11.2619 11.3562 11.7632 11.7656 k = 0.3714-0.0052-0.0052 ( 4172 PWs) bands (ev): -14.7966 -14.7943 -12.1161 -12.1080 -11.8867 -11.8859 -5.1352 -5.1313 -5.1269 -5.1212 -4.8483 -4.8392 -2.9741 -2.9646 -2.9436 -2.9368 -2.9283 -2.9227 -1.0233 -0.9350 -0.5893 -0.5810 0.6618 0.7163 2.0286 2.0961 3.2690 3.2704 3.6093 3.6118 4.0133 4.0147 4.0660 4.0900 4.2422 4.2441 4.8502 4.8621 9.2541 9.2784 9.8804 9.9556 11.2498 11.3313 11.7527 11.7545 k = 0.3857-0.0054-0.0054 ( 4172 PWs) bands (ev): -14.7909 -14.7888 -12.1238 -12.1165 -11.8866 -11.8859 -5.1358 -5.1323 -5.1271 -5.1218 -4.8652 -4.8570 -2.9743 -2.9656 -2.9435 -2.9375 -2.9278 -2.9225 -1.0118 -0.9337 -0.5825 -0.5757 0.6887 0.7345 2.0468 2.1105 3.2575 3.2588 3.6122 3.6147 4.0180 4.0190 4.0823 4.1059 4.2420 4.2436 4.8825 4.8929 9.1937 9.2103 9.8025 9.8693 11.2394 11.3091 11.7432 11.7446 k = 0.4000-0.0057-0.0056 ( 4170 PWs) bands (ev): -14.7858 -14.7838 -12.1307 -12.1242 -11.8865 -11.8859 -5.1364 -5.1334 -5.1271 -5.1224 -4.8800 -4.8728 -2.9744 -2.9666 -2.9434 -2.9381 -2.9273 -2.9224 -1.0010 -0.9328 -0.5765 -0.5709 0.7111 0.7491 2.0652 2.1239 3.2472 3.2483 3.6158 3.6181 4.0221 4.0230 4.0989 4.1218 4.2418 4.2432 4.9111 4.9201 9.1385 9.1487 9.7317 9.7899 11.2307 11.2895 11.7348 11.7358 k = 0.4143-0.0059-0.0058 ( 4168 PWs) bands (ev): -14.7811 -14.7794 -12.1368 -12.1311 -11.8864 -11.8859 -5.1369 -5.1344 -5.1271 -5.1230 -4.8927 -4.8865 -2.9745 -2.9676 -2.9432 -2.9387 -2.9268 -2.9224 -0.9909 -0.9326 -0.5711 -0.5666 0.7295 0.7605 2.0832 2.1357 3.2381 3.2391 3.6196 3.6217 4.0258 4.0264 4.1156 4.1370 4.2416 4.2427 4.9360 4.9435 9.0890 9.0943 9.6689 9.7184 11.2236 11.2725 11.7275 11.7281 k = 0.4286-0.0061-0.0060 ( 4170 PWs) bands (ev): -14.7771 -14.7757 -12.1420 -12.1371 -11.8863 -11.8859 -5.1375 -5.1355 -5.1270 -5.1235 -4.9034 -4.8982 -2.9744 -2.9686 -2.9430 -2.9393 -2.9263 -2.9225 -0.9816 -0.9331 -0.5664 -0.5629 0.7445 0.7692 2.1002 2.1454 3.2304 3.2312 3.6233 3.6252 4.0289 4.0294 4.1316 4.1509 4.2414 4.2423 4.9570 4.9630 9.0458 9.0476 9.6148 9.6556 11.2182 11.2577 11.7213 11.7217 k = 0.4429-0.0063-0.0062 ( 4168 PWs) bands (ev): -14.7737 -14.7726 -12.1462 -12.1423 -11.8862 -11.8859 -5.1380 -5.1364 -5.1269 -5.1241 -4.9119 -4.9078 -2.9742 -2.9695 -2.9428 -2.9398 -2.9257 -2.9227 -0.9730 -0.9343 -0.5625 -0.5598 0.7564 0.7754 2.1157 2.1528 3.2240 3.2247 3.6269 3.6285 4.0315 4.0318 4.1465 4.1630 4.2412 4.2419 4.9741 4.9787 9.0092 9.0095 9.5700 9.6024 11.2143 11.2452 11.7161 11.7164 k = 0.4571-0.0065-0.0064 ( 4165 PWs) bands (ev): -14.7711 -14.7702 -12.1494 -12.1464 -11.8861 -11.8859 -5.1384 -5.1372 -5.1267 -5.1245 -4.9185 -4.9154 -2.9740 -2.9704 -2.9425 -2.9403 -2.9252 -2.9228 -0.9652 -0.9362 -0.5593 -0.5575 0.7657 0.7796 2.1292 2.1576 3.2190 3.2195 3.6299 3.6311 4.0335 4.0337 4.1596 4.1726 4.2411 4.2416 4.9874 4.9907 8.9792 8.9806 9.5354 9.5594 11.2120 11.2348 11.7121 11.7123 k = 0.4714-0.0067-0.0066 ( 4170 PWs) bands (ev): -14.7691 -14.7685 -12.1516 -12.1496 -11.8860 -11.8859 -5.1387 -5.1379 -5.1264 -5.1250 -4.9230 -4.9210 -2.9736 -2.9712 -2.9422 -2.9407 -2.9247 -2.9232 -0.9582 -0.9389 -0.5570 -0.5558 0.7727 0.7817 2.1405 2.1597 3.2154 3.2158 3.6323 3.6331 4.0350 4.0351 4.1702 4.1792 4.2410 4.2413 4.9969 4.9990 8.9579 8.9594 9.5113 9.5272 11.2114 11.2264 11.7093 11.7093 k = 0.4857-0.0069-0.0068 ( 4170 PWs) bands (ev): -14.7678 -14.7675 -12.1527 -12.1517 -11.8860 -11.8859 -5.1388 -5.1384 -5.1262 -5.1255 -4.9255 -4.9245 -2.9732 -2.9720 -2.9419 -2.9411 -2.9243 -2.9235 -0.9521 -0.9425 -0.5555 -0.5549 0.7777 0.7821 2.1494 2.1590 3.2133 3.2135 3.6339 3.6343 4.0359 4.0359 4.1778 4.1824 4.2410 4.2412 5.0027 5.0038 8.9453 8.9462 9.4982 9.5061 11.2125 11.2200 11.7076 11.7076 k = 0.5000-0.0071-0.0070 ( 4170 PWs) bands (ev): -14.7673 -14.7673 -12.1527 -12.1527 -11.8859 -11.8859 -5.1387 -5.1387 -5.1258 -5.1258 -4.9260 -4.9260 -2.9726 -2.9726 -2.9415 -2.9415 -2.9239 -2.9239 -0.9469 -0.9469 -0.5548 -0.5548 0.7808 0.7808 2.1555 2.1555 3.2127 3.2127 3.6345 3.6345 4.0362 4.0362 4.1819 4.1819 4.2410 4.2410 5.0050 5.0050 8.9415 8.9415 9.4965 9.4965 11.2154 11.2154 11.7070 11.7070 k = 0.5000-0.0071-0.0070 ( 4170 PWs) bands (ev): -14.7673 -14.7673 -12.1527 -12.1527 -11.8859 -11.8859 -5.1387 -5.1387 -5.1258 -5.1258 -4.9260 -4.9260 -2.9726 -2.9726 -2.9415 -2.9415 -2.9239 -2.9239 -0.9469 -0.9469 -0.5548 -0.5548 0.7808 0.7808 2.1555 2.1555 3.2127 3.2127 3.6345 3.6345 4.0362 4.0362 4.1819 4.1819 4.2410 4.2410 5.0050 5.0050 8.9415 8.9415 9.4965 9.4965 11.2154 11.2154 11.7070 11.7070 k = 0.5000 0.0029-0.0170 ( 4176 PWs) bands (ev): -14.7671 -14.7668 -12.1532 -12.1522 -11.8870 -11.8856 -5.1396 -5.1380 -5.1262 -5.1256 -4.9285 -4.9271 -2.9743 -2.9709 -2.9419 -2.9413 -2.9247 -2.9231 -0.9637 -0.9260 -0.5721 -0.5332 0.7794 0.7832 2.1506 2.1555 3.2152 3.2164 3.6330 3.6350 4.0288 4.0319 4.1828 4.1889 4.2411 4.2426 5.0043 5.0048 8.9423 8.9447 9.4920 9.4983 11.1987 11.2294 11.6976 11.7128 k = 0.5000 0.0128-0.0271 ( 4172 PWs) bands (ev): -14.7664 -14.7658 -12.1538 -12.1517 -11.8887 -11.8859 -5.1408 -5.1375 -5.1265 -5.1253 -4.9345 -4.9317 -2.9758 -2.9692 -2.9422 -2.9410 -2.9255 -2.9222 -0.9764 -0.9013 -0.5850 -0.5073 0.7792 0.7868 2.1408 2.1506 3.2240 3.2263 3.6304 3.6345 4.0121 4.0168 4.1906 4.2012 4.2428 4.2464 5.0026 5.0036 8.9469 8.9517 9.4850 9.4975 11.1798 11.2405 11.6847 11.7151 k = 0.5000 0.0227-0.0372 ( 4178 PWs) bands (ev): -14.7651 -14.7642 -12.1544 -12.1513 -11.8911 -11.8869 -5.1422 -5.1374 -5.1269 -5.1251 -4.9439 -4.9398 -2.9773 -2.9675 -2.9427 -2.9408 -2.9263 -2.9214 -0.9849 -0.8729 -0.5934 -0.4774 0.7801 0.7915 2.1266 2.1410 3.2386 3.2418 3.6268 3.6331 3.9890 3.9941 4.2014 4.2143 4.2473 4.2535 4.9999 5.0014 8.9552 8.9625 9.4753 9.4941 11.1587 11.2484 11.6683 11.7139 k = 0.5000 0.0326-0.0472 ( 4182 PWs) bands (ev): -14.7632 -14.7620 -12.1551 -12.1509 -11.8942 -11.8886 -5.1440 -5.1377 -5.1274 -5.1248 -4.9565 -4.9512 -2.9787 -2.9658 -2.9431 -2.9406 -2.9271 -2.9206 -0.9892 -0.8410 -0.5971 -0.4435 0.7822 0.7974 2.1084 2.1272 3.2587 3.2624 3.6221 3.6306 3.9617 3.9665 4.2116 4.2247 4.2558 4.2656 4.9962 4.9982 8.9671 8.9769 9.4631 9.4882 11.1358 11.2530 11.6485 11.7091 k = 0.5000 0.0426-0.0573 ( 4176 PWs) bands (ev): -14.7608 -14.7592 -12.1558 -12.1505 -11.8979 -11.8910 -5.1462 -5.1387 -5.1277 -5.1245 -4.9720 -4.9656 -2.9800 -2.9640 -2.9435 -2.9404 -2.9278 -2.9198 -0.9893 -0.8060 -0.5959 -0.4059 0.7854 0.8045 2.0867 2.1097 3.2834 3.2871 3.6163 3.6274 3.9314 3.9358 4.2193 4.2316 4.2690 4.2823 4.9914 4.9939 8.9823 8.9948 9.4485 9.4799 11.1114 11.2539 11.6252 11.7007 k = 0.5000 0.0525-0.0673 ( 4180 PWs) bands (ev): -14.7578 -14.7559 -12.1565 -12.1502 -11.9023 -11.8940 -5.1492 -5.1407 -5.1280 -5.1243 -4.9901 -4.9826 -2.9811 -2.9624 -2.9440 -2.9402 -2.9285 -2.9190 -0.9853 -0.7685 -0.5895 -0.3648 0.7898 0.8128 2.0621 2.0890 3.3119 3.3152 3.6095 3.6234 3.8985 3.9032 4.2252 4.2369 4.2855 4.3015 4.9854 4.9885 9.0003 9.0157 9.4314 9.4694 11.0858 11.2509 11.5988 11.6886 k = 0.5000 0.0624-0.0774 ( 4184 PWs) bands (ev): -14.7542 -14.7520 -12.1573 -12.1500 -11.9073 -11.8976 -5.1535 -5.1444 -5.1282 -5.1240 -5.0099 -5.0016 -2.9820 -2.9607 -2.9444 -2.9400 -2.9292 -2.9183 -0.9772 -0.7292 -0.5775 -0.3203 0.7954 0.8223 2.0353 2.0658 3.3429 3.3455 3.6018 3.6189 3.8638 3.8696 4.2302 4.2417 4.3038 4.3219 4.9783 4.9818 9.0206 9.0395 9.4122 9.4569 11.0591 11.2434 11.5696 11.6725 k = 0.5000 0.0723-0.0875 ( 4190 PWs) bands (ev): -14.7501 -14.7476 -12.1581 -12.1498 -11.9128 -11.9019 -5.1597 -5.1505 -5.1284 -5.1238 -5.0304 -5.0217 -2.9828 -2.9591 -2.9449 -2.9397 -2.9298 -2.9176 -0.9652 -0.6892 -0.5591 -0.2727 0.8024 0.8333 2.0065 2.0405 3.3741 3.3773 3.5935 3.6147 3.8279 3.8358 4.2353 4.2467 4.3230 4.3428 4.9699 4.9739 9.0424 9.0657 9.3909 9.4431 11.0315 11.2311 11.5379 11.6522 k = 0.5000 0.0823-0.0975 ( 4194 PWs) bands (ev): -14.7455 -14.7427 -12.1589 -12.1496 -11.9189 -11.9068 -5.1691 -5.1602 -5.1284 -5.1235 -5.0502 -5.0414 -2.9833 -2.9575 -2.9453 -2.9394 -2.9304 -2.9169 -0.9492 -0.6498 -0.5333 -0.2222 0.8108 0.8457 1.9765 2.0136 3.4028 3.4088 3.5856 3.6119 3.7920 3.8023 4.2408 4.2523 4.3426 4.3640 4.9601 4.9646 9.0646 9.0939 9.3679 9.4285 11.0033 11.2132 11.5045 11.6272 k = 0.5000 0.0922-0.1076 ( 4196 PWs) bands (ev): -14.7403 -14.7373 -12.1598 -12.1495 -11.9255 -11.9122 -5.1837 -5.1750 -5.1284 -5.1233 -5.0675 -5.0588 -2.9837 -2.9560 -2.9456 -2.9390 -2.9310 -2.9162 -0.9294 -0.6121 -0.4992 -0.1691 0.8206 0.8595 1.9454 1.9856 3.4253 3.4355 3.5812 3.6130 3.7570 3.7703 4.2470 4.2586 4.3625 4.3852 4.9488 4.9538 9.0857 9.1235 9.3435 9.4144 10.9745 11.1889 11.4703 11.5970 k = 0.5000 0.1021-0.1177 ( 4194 PWs) bands (ev): -14.7347 -14.7314 -12.1607 -12.1495 -11.9326 -11.9181 -5.2050 -5.1955 -5.1283 -5.1230 -5.0812 -5.0721 -2.9838 -2.9544 -2.9458 -2.9386 -2.9314 -2.9156 -0.9060 -0.5763 -0.4573 -0.1137 0.8320 0.8749 1.9136 1.9568 3.4371 3.4499 3.5861 3.6213 3.7245 3.7406 4.2541 4.2658 4.3824 4.4065 4.9360 4.9415 9.1034 9.1534 9.3188 9.4023 10.9451 11.1574 11.4360 11.5614 k = 0.5000 0.1120-0.1277 ( 4194 PWs) bands (ev): -14.7286 -14.7250 -12.1617 -12.1496 -11.9401 -11.9245 -5.2329 -5.2219 -5.1281 -5.1228 -5.0910 -5.0812 -2.9837 -2.9529 -2.9460 -2.9380 -2.9319 -2.9149 -0.8791 -0.5413 -0.4088 -0.0562 0.8450 0.8920 1.8815 1.9276 3.4344 3.4459 3.6049 3.6385 3.6965 3.7146 4.2621 4.2739 4.4025 4.4278 4.9217 4.9278 9.1150 9.1811 9.2961 9.3946 10.9150 11.1178 11.4025 11.5203 k = 0.5000 0.1220-0.1378 ( 4194 PWs) bands (ev): -14.7220 -14.7181 -12.1627 -12.1497 -11.9480 -11.9314 -5.2662 -5.2534 -5.1279 -5.1227 -5.0975 -5.0869 -2.9833 -2.9514 -2.9461 -2.9373 -2.9322 -2.9143 -0.8488 -0.5060 -0.3556 0.0028 0.8598 0.9109 1.8492 1.8981 3.4177 3.4258 3.6321 3.6563 3.6813 3.6945 4.2711 4.2828 4.4225 4.4489 4.9057 4.9125 9.1179 9.1987 9.2831 9.3937 10.8840 11.0698 11.3699 11.4740 k = 0.5000 0.1319-0.1479 ( 4202 PWs) bands (ev): -14.7150 -14.7109 -12.1638 -12.1499 -11.9562 -11.9387 -5.3033 -5.2891 -5.1277 -5.1227 -5.1017 -5.0905 -2.9828 -2.9501 -2.9461 -2.9365 -2.9326 -2.9137 -0.8154 -0.4693 -0.2988 0.0632 0.8764 0.9316 1.8169 1.8685 3.3901 3.3950 3.6366 3.6638 3.6844 3.7081 4.2811 4.2927 4.4425 4.4699 4.8881 4.8958 9.1104 9.1929 9.2926 9.4006 10.8517 11.0137 11.3379 11.4234 k = 0.5000 0.1418-0.1579 ( 4202 PWs) bands (ev): -14.7076 -14.7032 -12.1650 -12.1502 -11.9648 -11.9464 -5.3433 -5.3279 -5.1274 -5.1226 -5.1043 -5.0927 -2.9821 -2.9488 -2.9459 -2.9356 -2.9328 -2.9131 -0.7789 -0.4308 -0.2397 0.1246 0.8952 0.9542 1.7848 1.8392 3.3545 3.3573 3.6216 3.6529 3.7174 3.7421 4.2920 4.3035 4.4624 4.4905 4.8690 4.8778 9.0933 9.1693 9.3185 9.4149 10.8173 10.9500 11.3051 11.3697 k = 0.5000 0.1517-0.1680 ( 4202 PWs) bands (ev): -14.6998 -14.6952 -12.1662 -12.1506 -11.9736 -11.9544 -5.3854 -5.3691 -5.1270 -5.1224 -5.1059 -5.0940 -2.9811 -2.9475 -2.9456 -2.9347 -2.9328 -2.9125 -0.7395 -0.3901 -0.1789 0.1865 0.9161 0.9789 1.7530 1.8101 3.3134 3.3151 3.6070 3.6407 3.7561 3.7789 4.3038 4.3150 4.4819 4.5104 4.8486 4.8590 9.0683 9.1386 9.3493 9.4345 10.7799 10.8797 11.2688 11.3152 k = 0.5000 0.1617-0.1781 ( 4200 PWs) bands (ev): -14.6916 -14.6868 -12.1675 -12.1511 -11.9827 -11.9626 -5.4292 -5.4121 -5.1266 -5.1222 -5.1068 -5.0947 -2.9800 -2.9465 -2.9449 -2.9339 -2.9325 -2.9119 -0.6975 -0.3473 -0.1168 0.2485 0.9393 1.0058 1.7217 1.7815 3.2682 3.2702 3.5942 3.6302 3.7952 3.8161 4.3163 4.3271 4.5009 4.5291 4.8271 4.8398 9.0377 9.1046 9.3804 9.4574 10.7378 10.8043 11.2228 11.2656 k = 0.5000 0.1716-0.1881 ( 4198 PWs) bands (ev): -14.6831 -14.6781 -12.1688 -12.1518 -11.9918 -11.9712 -5.4743 -5.4565 -5.1261 -5.1219 -5.1072 -5.0949 -2.9787 -2.9456 -2.9440 -2.9335 -2.9316 -2.9112 -0.6530 -0.3023 -0.0541 0.3103 0.9651 1.0349 1.6908 1.7535 3.2205 3.2234 3.5829 3.6215 3.8336 3.8527 4.3294 4.3397 4.5186 4.5456 4.8054 4.8215 9.0031 9.0684 9.4096 9.4821 10.6873 10.7272 11.1629 11.2251 k = 0.5000 0.1815-0.1982 ( 4194 PWs) bands (ev): -14.6743 -14.6692 -12.1703 -12.1525 -12.0011 -11.9799 -5.5202 -5.5019 -5.1255 -5.1215 -5.1073 -5.0949 -2.9772 -2.9448 -2.9429 -2.9331 -2.9304 -2.9106 -0.6062 -0.2552 0.0089 0.3713 0.9936 1.0663 1.6606 1.7261 3.1714 3.1753 3.5729 3.6144 3.8709 3.8884 4.3427 4.3524 4.5342 4.5585 4.7844 4.8057 8.9656 9.0307 9.4354 9.5076 10.6195 10.6570 11.0940 11.1916 k = 0.5000 0.1914-0.2082 ( 4192 PWs) bands (ev): -14.6653 -14.6600 -12.1718 -12.1534 -12.0105 -11.9888 -5.5668 -5.5482 -5.1248 -5.1210 -5.1072 -5.0946 -2.9756 -2.9439 -2.9417 -2.9328 -2.9290 -2.9099 -0.5572 -0.2063 0.0719 0.4312 1.0248 1.1001 1.6310 1.6995 3.1217 3.1264 3.5641 3.6088 3.9066 3.9226 4.3559 4.3648 4.5461 4.5656 4.7661 4.7949 8.9261 8.9918 9.4565 9.5330 10.5354 10.5929 11.0202 11.1646 k = 0.5000 0.2014-0.2183 ( 4198 PWs) bands (ev): -14.6560 -14.6505 -12.1734 -12.1545 -12.0198 -11.9978 -5.6138 -5.5949 -5.1242 -5.1204 -5.1070 -5.0942 -2.9738 -2.9430 -2.9404 -2.9324 -2.9276 -2.9093 -0.5064 -0.1555 0.1345 0.4896 1.0589 1.1363 1.6021 1.6737 3.0718 3.0774 3.5564 3.6044 3.9406 3.9552 4.3682 4.3762 4.5518 4.5651 4.7533 4.7916 8.8849 8.9520 9.4720 9.5572 10.4453 10.5254 10.9437 11.1449 k = 0.5000 0.2113-0.2284 ( 4204 PWs) bands (ev): -14.6465 -14.6409 -12.1750 -12.1557 -12.0291 -12.0068 -5.6610 -5.6420 -5.1234 -5.1198 -5.1067 -5.0937 -2.9720 -2.9420 -2.9392 -2.9318 -2.9261 -2.9087 -0.4538 -0.1033 0.1964 0.5460 1.0958 1.1749 1.5741 1.6490 3.0224 3.0286 3.5498 3.6013 3.9728 3.9861 4.3786 4.3856 4.5492 4.5570 4.7488 4.7970 8.8423 8.9116 9.4813 9.5788 10.3532 10.4523 10.8662 11.1326 k = 0.5000 0.2212-0.2384 ( 4200 PWs) bands (ev): -14.6369 -14.6312 -12.1768 -12.1570 -12.0383 -12.0159 -5.7082 -5.6891 -5.1226 -5.1190 -5.1063 -5.0930 -2.9700 -2.9409 -2.9379 -2.9310 -2.9245 -2.9080 -0.3998 -0.0496 0.2574 0.6003 1.1353 1.2156 1.5470 1.6256 2.9736 2.9805 3.5440 3.5993 4.0031 4.0151 4.3845 4.3914 4.5386 4.5446 4.7536 4.8104 8.7987 8.8709 9.4842 9.5959 10.2610 10.3740 10.7890 11.0939 k = 0.5000 0.2311-0.2485 ( 4204 PWs) bands (ev): -14.6271 -14.6213 -12.1786 -12.1586 -12.0473 -12.0250 -5.7552 -5.7361 -5.1217 -5.1182 -5.1058 -5.0924 -2.9680 -2.9397 -2.9367 -2.9301 -2.9230 -2.9073 -0.3444 0.0053 0.3171 0.6523 1.1772 1.2582 1.5209 1.6037 2.9260 2.9333 3.5392 3.5985 4.0314 4.0424 4.3817 4.3916 4.5248 4.5326 4.7665 4.8300 8.7540 8.8301 9.4802 9.6058 10.1710 10.2918 10.7133 11.0481 k = 0.5000 0.2411-0.2586 ( 4200 PWs) bands (ev): -14.6173 -14.6114 -12.1805 -12.1603 -12.0561 -12.0339 -5.8017 -5.7827 -5.1207 -5.1172 -5.1052 -5.0916 -2.9659 -2.9384 -2.9353 -2.9290 -2.9213 -2.9066 -0.2880 0.0611 0.3753 0.7020 1.2209 1.3021 1.4963 1.5841 2.8797 2.8875 3.5352 3.5986 4.0579 4.0679 4.3669 4.3819 4.5151 4.5256 4.7849 4.8537 8.7084 8.7894 9.4689 9.6054 10.0854 10.2074 10.6407 11.0026 k = 0.5000 0.2510-0.2686 ( 4200 PWs) bands (ev): -14.6074 -14.6014 -12.1825 -12.1622 -12.0646 -12.0428 -5.8477 -5.8289 -5.1197 -5.1162 -5.1046 -5.0908 -2.9637 -2.9371 -2.9339 -2.9278 -2.9197 -2.9059 -0.2307 0.1177 0.4318 0.7494 1.2651 1.3463 1.4734 1.5678 2.8351 2.8433 3.5320 3.5996 4.0824 4.0916 4.3402 4.3600 4.5130 4.5256 4.8069 4.8803 8.6619 8.7488 9.4494 9.5911 10.0063 10.1235 10.5725 10.9580 k = 0.5000 0.2609-0.2787 ( 4192 PWs) bands (ev): -14.5974 -14.5915 -12.1846 -12.1644 -12.0728 -12.0515 -5.8931 -5.8745 -5.1186 -5.1152 -5.1039 -5.0900 -2.9614 -2.9358 -2.9323 -2.9264 -2.9181 -2.9052 -0.1727 0.1749 0.4864 0.7945 1.3075 1.3887 1.4536 1.5577 2.7925 2.8009 3.5293 3.6011 4.1049 4.1135 4.3049 4.3284 4.5176 4.5311 4.8310 4.9085 8.6146 8.7085 9.4207 9.5604 9.9335 10.0439 10.5108 10.9152 k = 0.5000 0.2708-0.2888 ( 4194 PWs) bands (ev): -14.5875 -14.5816 -12.1868 -12.1667 -12.0806 -12.0600 -5.9375 -5.9193 -5.1175 -5.1141 -5.1032 -5.0893 -2.9591 -2.9345 -2.9307 -2.9250 -2.9164 -2.9045 -0.1144 0.2324 0.5389 0.8376 1.3419 1.4243 1.4419 1.5590 2.7520 2.7606 3.5268 3.6028 4.1250 4.1332 4.2648 4.2914 4.5262 4.5399 4.8564 4.9377 8.5666 8.6685 9.3809 9.5140 9.8629 9.9734 10.4575 10.8746 k = 0.5000 0.2808-0.2988 ( 4186 PWs) bands (ev): -14.5777 -14.5717 -12.1891 -12.1693 -12.0880 -12.0682 -5.9810 -5.9631 -5.1162 -5.1129 -5.1024 -5.0885 -2.9568 -2.9331 -2.9289 -2.9234 -2.9148 -2.9038 -0.0558 0.2900 0.5890 0.8788 1.3572 1.4278 1.4679 1.5781 2.7140 2.7228 3.5242 3.6040 4.1414 4.1497 4.2241 4.2535 4.5368 4.5504 4.8824 4.9673 8.5179 8.6287 9.3282 9.4566 9.7901 9.9132 10.4147 10.8369 k = 0.5000 0.2907-0.3089 ( 4178 PWs) bands (ev): -14.5679 -14.5620 -12.1914 -12.1721 -12.0950 -12.0762 -6.0233 -6.0059 -5.1149 -5.1117 -5.1017 -5.0877 -2.9545 -2.9317 -2.9271 -2.9218 -2.9131 -2.9031 0.0027 0.3476 0.6366 0.9183 1.3526 1.4224 1.5096 1.6136 2.6786 2.6875 3.5208 3.6038 4.1462 4.1558 4.1942 4.2227 4.5484 4.5617 4.9084 4.9967 8.4686 8.5892 9.2623 9.3928 9.7160 9.8589 10.3836 10.8022 k = 0.5000 0.3006-0.3189 ( 4180 PWs) bands (ev): -14.5584 -14.5525 -12.1938 -12.1751 -12.1015 -12.0839 -6.0644 -6.0475 -5.1137 -5.1106 -5.1009 -5.0870 -2.9522 -2.9304 -2.9252 -2.9202 -2.9115 -2.9024 0.0609 0.4049 0.6814 0.9560 1.3396 1.4133 1.5570 1.6581 2.6461 2.6550 3.5159 3.6008 4.1218 4.1379 4.1960 4.2137 4.5603 4.5733 4.9340 5.0256 8.4187 8.5499 9.1858 9.3243 9.6439 9.8047 10.3642 10.7710 k = 0.5000 0.3105-0.3290 ( 4184 PWs) bands (ev): -14.5489 -14.5432 -12.1963 -12.1783 -12.1075 -12.0913 -6.1041 -6.0878 -5.1124 -5.1095 -5.1002 -5.0863 -2.9499 -2.9291 -2.9233 -2.9186 -2.9100 -2.9018 0.1187 0.4617 0.7232 0.9921 1.3243 1.4018 1.6074 1.7065 2.6165 2.6254 3.5081 3.5933 4.0874 4.1070 4.2089 4.2217 4.5723 4.5849 4.9590 5.0535 8.3684 8.5106 9.1027 9.2506 9.5764 9.7475 10.3553 10.7432 k = 0.5000 0.3205-0.3391 ( 4182 PWs) bands (ev): -14.5398 -14.5341 -12.1989 -12.1817 -12.1130 -12.0983 -6.1423 -6.1266 -5.1111 -5.1083 -5.0994 -5.0857 -2.9475 -2.9278 -2.9214 -2.9169 -2.9084 -2.9011 0.1757 0.5179 0.7617 1.0266 1.3091 1.3893 1.6588 1.7564 2.5900 2.5989 3.4962 3.5792 4.0572 4.0761 4.2229 4.2340 4.5841 4.5963 4.9829 5.0800 8.3179 8.4712 9.0168 9.1719 9.5140 9.6871 10.3548 10.7190 k = 0.5000 0.3304-0.3491 ( 4176 PWs) bands (ev): -14.5308 -14.5253 -12.2015 -12.1851 -12.1181 -12.1049 -6.1790 -6.1639 -5.1097 -5.1071 -5.0986 -5.0850 -2.9452 -2.9264 -2.9194 -2.9153 -2.9068 -2.9004 0.2318 0.5732 0.7966 1.0594 1.2948 1.3768 1.7106 1.8064 2.5667 2.5755 3.4787 3.5565 4.0349 4.0512 4.2366 4.2468 4.5957 4.6075 5.0055 5.1049 8.2671 8.4315 8.9310 9.0893 9.4563 9.6242 10.3607 10.6982 k = 0.5000 0.3403-0.3592 ( 4184 PWs) bands (ev): -14.5222 -14.5169 -12.2041 -12.1887 -12.1227 -12.1111 -6.2140 -6.1996 -5.1084 -5.1060 -5.0978 -5.0845 -2.9429 -2.9252 -2.9176 -2.9137 -2.9053 -2.8998 0.2867 0.6276 0.8277 1.0904 1.2819 1.3648 1.7622 1.8558 2.5465 2.5552 3.4544 3.5244 4.0211 4.0359 4.2496 4.2593 4.6070 4.6184 5.0265 5.1277 8.2164 8.3913 8.8473 9.0044 9.4022 9.5598 10.3710 10.6806 k = 0.5000 0.3502-0.3693 ( 4178 PWs) bands (ev): -14.5139 -14.5088 -12.2067 -12.1922 -12.1269 -12.1169 -6.2471 -6.2335 -5.1070 -5.1049 -5.0970 -5.0840 -2.9407 -2.9240 -2.9156 -2.9122 -2.9038 -2.8992 0.3402 0.6806 0.8546 1.1195 1.2706 1.3535 1.8134 1.9044 2.5294 2.5380 3.4225 3.4830 4.0148 4.0326 4.2618 4.2711 4.6179 4.6288 5.0458 5.1481 8.1660 8.3502 8.7673 8.9190 9.3511 9.4953 10.3844 10.6660 k = 0.5000 0.3602-0.3793 ( 4180 PWs) bands (ev): -14.5059 -14.5011 -12.2093 -12.1958 -12.1307 -12.1223 -6.2785 -6.2656 -5.1057 -5.1038 -5.0962 -5.0835 -2.9385 -2.9228 -2.9138 -2.9107 -2.9023 -2.8986 0.3920 0.7322 0.8773 1.1467 1.2611 1.3433 1.8641 1.9519 2.5153 2.5237 3.3833 3.4338 4.0163 4.0403 4.2732 4.2820 4.6284 4.6387 5.0631 5.1658 8.1162 8.3082 8.6922 8.8347 9.3024 9.4316 10.3997 10.6541 k = 0.5000 0.3701-0.3894 ( 4176 PWs) bands (ev): -14.4984 -14.4938 -12.2119 -12.1993 -12.1341 -12.1272 -6.3078 -6.2958 -5.1044 -5.1028 -5.0954 -5.0831 -2.9363 -2.9217 -2.9119 -2.9092 -2.9010 -2.8980 0.4419 0.7819 0.8957 1.1716 1.2536 1.3342 1.9141 1.9984 2.5039 2.5121 3.3375 3.3785 4.0258 4.0565 4.2839 4.2922 4.6384 4.6482 5.0782 5.1805 8.0674 8.2649 8.6229 8.7528 9.2559 9.3696 10.4161 10.6446 k = 0.5000 0.3800-0.3995 ( 4180 PWs) bands (ev): -14.4913 -14.4869 -12.2144 -12.2027 -12.1373 -12.1317 -6.3352 -6.3240 -5.1032 -5.1019 -5.0946 -5.0828 -2.9342 -2.9207 -2.9102 -2.9079 -2.8997 -2.8974 0.4897 0.8293 0.9101 1.1941 1.2482 1.3264 1.9635 2.0439 2.4951 2.5031 3.2865 3.3187 4.0425 4.0789 4.2937 4.3015 4.6479 4.6571 5.0910 5.1920 8.0202 8.2203 8.5599 8.6745 9.2114 9.3100 10.4330 10.6369 k = 0.5000 0.3899-0.4095 ( 4184 PWs) bands (ev): -14.4846 -14.4806 -12.2167 -12.2059 -12.1401 -12.1358 -6.3604 -6.3501 -5.1021 -5.1010 -5.0938 -5.0826 -2.9322 -2.9198 -2.9086 -2.9066 -2.8985 -2.8969 0.5351 0.8730 0.9218 1.2131 1.2456 1.3200 2.0124 2.0887 2.4884 2.4962 3.2316 3.2560 4.0654 4.1060 4.3028 4.3099 4.6569 4.6654 5.1015 5.2000 7.9751 8.1748 8.5034 8.6009 9.1693 9.2535 10.4500 10.6308 k = 0.5000 0.3999-0.4196 ( 4186 PWs) bands (ev): -14.4785 -14.4748 -12.2189 -12.2090 -12.1427 -12.1394 -6.3835 -6.3741 -5.1010 -5.1002 -5.0929 -5.0824 -2.9303 -2.9191 -2.9070 -2.9054 -2.8974 -2.8964 0.5780 0.9063 0.9374 1.2252 1.2489 1.3152 2.0609 2.1329 2.4835 2.4912 3.1739 3.1915 4.0931 4.1361 4.3111 4.3175 4.6653 4.6731 5.1096 5.2045 7.9328 8.1285 8.4532 8.5327 9.1297 9.2006 10.4667 10.6259 k = 0.5000 0.4098-0.4297 ( 4190 PWs) bands (ev): -14.4728 -14.4695 -12.2209 -12.2119 -12.1450 -12.1426 -6.4044 -6.3959 -5.1001 -5.0995 -5.0921 -5.0823 -2.9284 -2.9184 -2.9056 -2.9043 -2.8964 -2.8959 0.6181 0.9177 0.9686 1.2280 1.2602 1.3121 2.1091 2.1768 2.4802 2.4877 3.1146 3.1261 4.1242 4.1682 4.3187 4.3242 4.6731 4.6801 5.1154 5.2053 7.8942 8.0823 8.4091 8.4707 9.0929 9.1519 10.4830 10.6219 k = 0.5000 0.4197-0.4397 ( 4192 PWs) bands (ev): -14.4678 -14.4647 -12.2226 -12.2146 -12.1470 -12.1453 -6.4230 -6.4155 -5.0992 -5.0988 -5.0912 -5.0823 -2.9267 -2.9179 -2.9042 -2.9033 -2.8955 -2.8954 0.6554 0.9186 1.0043 1.2266 1.2736 1.3108 2.1570 2.2205 2.4780 2.4854 3.0546 3.0606 4.1574 4.2008 4.3256 4.3303 4.6802 4.6865 5.1191 5.2026 7.8599 8.0367 8.3703 8.4155 9.0593 9.1078 10.4985 10.6183 k = 0.5000 0.4296-0.4498 ( 4192 PWs) bands (ev): -14.4632 -14.4606 -12.2241 -12.2171 -12.1488 -12.1477 -6.4393 -6.4327 -5.0985 -5.0982 -5.0903 -5.0824 -2.9251 -2.9174 -2.9031 -2.9024 -2.8950 -2.8947 0.6898 0.9155 1.0381 1.2237 1.2863 1.3110 2.2049 2.2641 2.4768 2.4841 2.9946 2.9958 4.1913 4.2328 4.3318 4.3358 4.6866 4.6921 5.1210 5.1968 7.8308 7.9926 8.3366 8.3676 9.0292 9.0685 10.5131 10.6148 k = 0.5000 0.4396-0.4598 ( 4198 PWs) bands (ev): -14.4593 -14.4570 -12.2254 -12.2193 -12.1504 -12.1497 -6.4532 -6.4476 -5.0979 -5.0977 -5.0894 -5.0826 -2.9236 -2.9172 -2.9021 -2.9017 -2.8946 -2.8941 0.7213 0.9096 1.0688 1.2197 1.2974 1.3125 2.2525 2.3075 2.4762 2.4837 2.9323 2.9355 4.2244 4.2627 4.3373 4.3409 4.6922 4.6969 5.1216 5.1883 7.8074 7.9507 8.3075 8.3270 9.0031 9.0343 10.5269 10.6113 k = 0.5000 0.4495-0.4699 ( 4198 PWs) bands (ev): -14.4560 -14.4541 -12.2263 -12.2213 -12.1517 -12.1513 -6.4647 -6.4601 -5.0974 -5.0973 -5.0885 -5.0829 -2.9223 -2.9170 -2.9012 -2.9010 -2.8942 -2.8936 0.7499 0.9016 1.0961 1.2147 1.3068 1.3151 2.2995 2.3503 2.4762 2.4840 2.8711 2.8780 4.2550 4.2890 4.3424 4.3459 4.6970 4.7008 5.1215 5.1779 7.7903 7.9118 8.2830 8.2939 8.9811 9.0055 10.5396 10.6075 k = 0.5000 0.4594-0.4800 ( 4198 PWs) bands (ev): -14.4533 -14.4518 -12.2269 -12.2230 -12.1527 -12.1526 -6.4737 -6.4702 -5.0970 -5.0969 -5.0877 -5.0832 -2.9211 -2.9170 -2.9006 -2.9005 -2.8938 -2.8933 0.7757 0.8916 1.1199 1.2086 1.3143 1.3181 2.3452 2.3913 2.4771 2.4855 2.8135 2.8233 4.2815 4.3096 4.3478 4.3512 4.7010 4.7040 5.1215 5.1664 7.7797 7.8766 8.2630 8.2682 8.9638 8.9819 10.5513 10.6032 k = 0.5000 0.4693-0.4900 ( 4204 PWs) bands (ev): -14.4512 -14.4501 -12.2273 -12.2245 -12.1535 -12.1535 -6.4804 -6.4779 -5.0967 -5.0967 -5.0869 -5.0837 -2.9201 -2.9172 -2.9001 -2.9001 -2.8935 -2.8931 0.7990 0.8800 1.1404 1.2012 1.3197 1.3211 2.3876 2.4268 2.4802 2.4885 2.7617 2.7730 4.3023 4.3225 4.3544 4.3566 4.7041 4.7062 5.1225 5.1548 7.7758 7.8457 8.2477 8.2495 8.9513 8.9638 10.5619 10.5982 k = 0.5000 0.4792-0.5001 ( 4204 PWs) bands (ev): -14.4497 -14.4491 -12.2273 -12.2257 -12.1541 -12.1541 -6.4845 -6.4831 -5.0965 -5.0965 -5.0861 -5.0842 -2.9192 -2.9175 -2.8998 -2.8998 -2.8933 -2.8930 0.8198 0.8666 1.1577 1.1923 1.3232 1.3235 2.4223 2.4479 2.4899 2.4942 2.7207 2.7306 4.3165 4.3278 4.3610 4.3617 4.7063 4.7075 5.1250 5.1441 7.7787 7.8199 8.2374 8.2377 8.9439 8.9511 10.5714 10.5924 k = 0.5137 0.4928 0.4722 ( 4204 PWs) bands (ev): -14.4497 -14.4491 -12.2273 -12.2257 -12.1541 -12.1541 -6.4845 -6.4831 -5.0965 -5.0965 -5.0861 -5.0842 -2.9192 -2.9175 -2.8998 -2.8998 -2.8933 -2.8930 0.8198 0.8666 1.1577 1.1923 1.3232 1.3235 2.4223 2.4479 2.4899 2.4942 2.7207 2.7306 4.3165 4.3278 4.3610 4.3617 4.7063 4.7075 5.1250 5.1441 7.7787 7.8199 8.2374 8.2377 8.9439 8.9511 10.5714 10.5924 k = 0.5069 0.4929 0.4792 ( 4200 PWs) bands (ev): -14.4491 -14.4488 -12.2271 -12.2263 -12.1543 -12.1543 -6.4859 -6.4852 -5.0964 -5.0964 -5.0856 -5.0846 -2.9186 -2.9178 -2.8997 -2.8997 -2.8931 -2.8930 0.8330 0.8563 1.1680 1.1852 1.3245 1.3245 2.4388 2.4513 2.4986 2.4994 2.7035 2.7095 4.3228 4.3283 4.3641 4.3642 4.7072 4.7079 5.1281 5.1377 7.7845 7.8052 8.2333 8.2334 8.9419 8.9454 10.5774 10.5879 k = 0.5000 0.4930 0.4862 ( 4188 PWs) bands (ev): -14.4488 -14.4488 -12.2268 -12.2268 -12.1543 -12.1543 -6.4862 -6.4862 -5.0963 -5.0963 -5.0850 -5.0850 -2.9181 -2.9181 -2.8996 -2.8996 -2.8930 -2.8930 0.8451 0.8451 1.1771 1.1771 1.3249 1.3249 2.4482 2.4482 2.5021 2.5021 2.6995 2.6995 4.3266 4.3266 4.3652 4.3652 4.7078 4.7078 5.1323 5.1323 7.7934 7.7934 8.2319 8.2319 8.9424 8.9424 10.5829 10.5829 k = 0.5000 0.4930 0.4862 ( 4188 PWs) bands (ev): -14.4488 -14.4488 -12.2268 -12.2268 -12.1543 -12.1543 -6.4862 -6.4862 -5.0963 -5.0963 -5.0850 -5.0850 -2.9181 -2.9181 -2.8996 -2.8996 -2.8930 -2.8930 0.8451 0.8451 1.1771 1.1771 1.3249 1.3249 2.4482 2.4482 2.5021 2.5021 2.6995 2.6995 4.3266 4.3266 4.3652 4.3652 4.7078 4.7078 5.1323 5.1323 7.7934 7.7934 8.2319 8.2319 8.9424 8.9424 10.5829 10.5829 k = 0.4917 0.4848 0.4781 ( 4197 PWs) bands (ev): -14.4492 -14.4492 -12.2266 -12.2266 -12.1542 -12.1542 -6.4850 -6.4850 -5.0965 -5.0962 -5.0852 -5.0852 -2.9182 -2.9182 -2.9000 -2.8995 -2.8930 -2.8930 0.8433 0.8433 1.1753 1.1753 1.3233 1.3234 2.4488 2.4488 2.5026 2.5027 2.7013 2.7013 4.3263 4.3263 4.3647 4.3649 4.7074 4.7074 5.1314 5.1314 7.7961 7.7961 8.2347 8.2349 8.9432 8.9432 10.5831 10.5831 k = 0.4833 0.4766 0.4700 ( 4197 PWs) bands (ev): -14.4503 -14.4503 -12.2260 -12.2260 -12.1536 -12.1536 -6.4813 -6.4813 -5.0968 -5.0961 -5.0853 -5.0853 -2.9183 -2.9183 -2.9004 -2.8995 -2.8932 -2.8932 0.8378 0.8378 1.1697 1.1697 1.3184 1.3186 2.4506 2.4506 2.5043 2.5046 2.7065 2.7065 4.3254 4.3254 4.3634 4.3639 4.7064 4.7064 5.1288 5.1288 7.8043 7.8043 8.2433 8.2437 8.9456 8.9456 10.5837 10.5837 k = 0.4750 0.4683 0.4619 ( 4185 PWs) bands (ev): -14.4521 -14.4521 -12.2250 -12.2250 -12.1527 -12.1527 -6.4753 -6.4753 -5.0969 -5.0960 -5.0856 -5.0856 -2.9184 -2.9184 -2.9010 -2.8996 -2.8934 -2.8934 0.8288 0.8288 1.1606 1.1606 1.3103 1.3106 2.4537 2.4537 2.5071 2.5076 2.7150 2.7150 4.3239 4.3239 4.3615 4.3622 4.7046 4.7046 5.1245 5.1245 7.8180 7.8180 8.2575 8.2581 8.9496 8.9496 10.5848 10.5848 k = 0.4667 0.4601 0.4538 ( 4179 PWs) bands (ev): -14.4547 -14.4547 -12.2237 -12.2237 -12.1514 -12.1513 -6.4669 -6.4669 -5.0972 -5.0959 -5.0859 -5.0859 -2.9187 -2.9187 -2.9017 -2.8998 -2.8938 -2.8938 0.8164 0.8164 1.1480 1.1480 1.2991 1.2995 2.4580 2.4580 2.5112 2.5118 2.7265 2.7265 4.3217 4.3217 4.3588 4.3598 4.7022 4.7022 5.1186 5.1186 7.8370 7.8370 8.2774 8.2782 8.9551 8.9551 10.5864 10.5864 k = 0.4583 0.4519 0.4457 ( 4173 PWs) bands (ev): -14.4579 -14.4579 -12.2219 -12.2219 -12.1497 -12.1497 -6.4561 -6.4561 -5.0976 -5.0960 -5.0864 -5.0864 -2.9190 -2.9190 -2.9025 -2.9002 -2.8942 -2.8942 0.8007 0.8007 1.1320 1.1320 1.2847 1.2851 2.4636 2.4636 2.5165 2.5173 2.7405 2.7405 4.3190 4.3190 4.3554 4.3566 4.6990 4.6990 5.1113 5.1113 7.8613 7.8613 8.3028 8.3038 8.9618 8.9618 10.5887 10.5887 k = 0.4500 0.4437 0.4376 ( 4176 PWs) bands (ev): -14.4619 -14.4619 -12.2199 -12.2199 -12.1477 -12.1476 -6.4430 -6.4430 -5.0980 -5.0960 -5.0870 -5.0870 -2.9195 -2.9195 -2.9036 -2.9007 -2.8948 -2.8948 0.7819 0.7819 1.1129 1.1129 1.2672 1.2677 2.4706 2.4706 2.5230 2.5240 2.7566 2.7566 4.3157 4.3157 4.3513 4.3528 4.6952 4.6952 5.1025 5.1025 7.8907 7.8907 8.3335 8.3348 8.9695 8.9695 10.5917 10.5917 k = 0.4417 0.4355 0.4294 ( 4170 PWs) bands (ev): -14.4666 -14.4666 -12.2174 -12.2174 -12.1453 -12.1453 -6.4275 -6.4275 -5.0984 -5.0961 -5.0876 -5.0876 -2.9199 -2.9199 -2.9047 -2.9013 -2.8955 -2.8955 0.7602 0.7602 1.0909 1.0909 1.2466 1.2472 2.4790 2.4790 2.5310 2.5321 2.7743 2.7743 4.3119 4.3119 4.3467 4.3483 4.6907 4.6907 5.0926 5.0926 7.9252 7.9252 8.3695 8.3710 8.9782 8.9782 10.5956 10.5956 k = 0.4333 0.4273 0.4213 ( 4191 PWs) bands (ev): -14.4719 -14.4719 -12.2146 -12.2146 -12.1425 -12.1425 -6.4097 -6.4097 -5.0990 -5.0964 -5.0885 -5.0885 -2.9206 -2.9206 -2.9060 -2.9021 -2.8964 -2.8964 0.7358 0.7358 1.0661 1.0661 1.2230 1.2237 2.4889 2.4889 2.5402 2.5416 2.7929 2.7929 4.3074 4.3074 4.3413 4.3432 4.6855 4.6855 5.0818 5.0818 7.9645 7.9645 8.4106 8.4123 8.9875 8.9875 10.6006 10.6006 k = 0.4250 0.4190 0.4132 ( 4191 PWs) bands (ev): -14.4779 -14.4779 -12.2114 -12.2114 -12.1394 -12.1394 -6.3897 -6.3897 -5.0995 -5.0966 -5.0894 -5.0894 -2.9213 -2.9213 -2.9074 -2.9030 -2.8972 -2.8972 0.7090 0.7090 1.0389 1.0389 1.1965 1.1972 2.5002 2.5002 2.5509 2.5525 2.8120 2.8120 4.3024 4.3024 4.3354 4.3375 4.6797 4.6797 5.0701 5.0701 8.0085 8.0085 8.4565 8.4585 8.9972 8.9972 10.6067 10.6067 k = 0.4167 0.4108 0.4051 ( 4203 PWs) bands (ev): -14.4845 -14.4845 -12.2078 -12.2078 -12.1360 -12.1360 -6.3674 -6.3674 -5.1001 -5.0969 -5.0904 -5.0904 -2.9221 -2.9221 -2.9089 -2.9040 -2.8982 -2.8982 0.6800 0.6800 1.0094 1.0094 1.1672 1.1680 2.5130 2.5130 2.5630 2.5648 2.8308 2.8308 4.2968 4.2968 4.3289 4.3312 4.6733 4.6733 5.0578 5.0578 8.0569 8.0569 8.5071 8.5093 9.0071 9.0071 10.6142 10.6142 k = 0.4083 0.4026 0.3970 ( 4197 PWs) bands (ev): -14.4918 -14.4918 -12.2039 -12.2039 -12.1323 -12.1322 -6.3429 -6.3429 -5.1007 -5.0971 -5.0914 -5.0914 -2.9228 -2.9228 -2.9104 -2.9051 -2.8991 -2.8991 0.6489 0.6489 0.9779 0.9779 1.1353 1.1361 2.5273 2.5274 2.5766 2.5786 2.8490 2.8490 4.2907 4.2908 4.3219 4.3243 4.6663 4.6663 5.0451 5.0451 8.1096 8.1096 8.5621 8.5646 9.0171 9.0171 10.6232 10.6232 k = 0.4000 0.3944 0.3889 ( 4197 PWs) bands (ev): -14.4996 -14.4996 -12.1997 -12.1997 -12.1282 -12.1281 -6.3162 -6.3162 -5.1013 -5.0974 -5.0925 -5.0925 -2.9237 -2.9237 -2.9121 -2.9062 -2.9001 -2.9001 0.6161 0.6161 0.9447 0.9447 1.1007 1.1016 2.5432 2.5432 2.5916 2.5938 2.8659 2.8659 4.2841 4.2841 4.3144 4.3169 4.6587 4.6587 5.0321 5.0321 8.1664 8.1664 8.6213 8.6240 9.0270 9.0270 10.6338 10.6338 k = 0.3917 0.3862 0.3808 ( 4191 PWs) bands (ev): -14.5080 -14.5080 -12.1952 -12.1952 -12.1238 -12.1237 -6.2875 -6.2875 -5.1019 -5.0977 -5.0935 -5.0935 -2.9245 -2.9245 -2.9138 -2.9074 -2.9012 -2.9012 0.5815 0.5815 0.9100 0.9100 1.0638 1.0648 2.5605 2.5605 2.6081 2.6105 2.8810 2.8810 4.2770 4.2770 4.3064 4.3091 4.6505 4.6505 5.0191 5.0191 8.2269 8.2269 8.6845 8.6874 9.0368 9.0368 10.6461 10.6461 k = 0.3833 0.3780 0.3727 ( 4185 PWs) bands (ev): -14.5169 -14.5169 -12.1903 -12.1903 -12.1191 -12.1191 -6.2566 -6.2566 -5.1026 -5.0981 -5.0946 -5.0946 -2.9254 -2.9254 -2.9156 -2.9087 -2.9022 -2.9022 0.5454 0.5454 0.8740 0.8740 1.0246 1.0256 2.5792 2.5792 2.6260 2.6286 2.8939 2.8939 4.2694 4.2694 4.2979 4.3007 4.6419 4.6419 5.0061 5.0061 8.2910 8.2910 8.7513 8.7546 9.0464 9.0464 10.6601 10.6601 k = 0.3750 0.3697 0.3646 ( 4197 PWs) bands (ev): -14.5263 -14.5263 -12.1852 -12.1852 -12.1141 -12.1141 -6.2238 -6.2238 -5.1033 -5.0985 -5.0959 -5.0959 -2.9264 -2.9264 -2.9176 -2.9101 -2.9034 -2.9034 0.5078 0.5078 0.8371 0.8371 0.9833 0.9844 2.5993 2.5993 2.6453 2.6481 2.9043 2.9043 4.2613 4.2613 4.2890 4.2919 4.6327 4.6327 4.9933 4.9933 8.3584 8.3584 8.8217 8.8252 9.0559 9.0559 10.6758 10.6758 k = 0.3667 0.3615 0.3565 ( 4197 PWs) bands (ev): -14.5361 -14.5361 -12.1797 -12.1797 -12.1088 -12.1088 -6.1891 -6.1891 -5.1041 -5.0989 -5.0971 -5.0971 -2.9275 -2.9275 -2.9195 -2.9115 -2.9046 -2.9046 0.4689 0.4689 0.7995 0.7995 0.9401 0.9413 2.6208 2.6208 2.6659 2.6690 2.9117 2.9117 4.2527 4.2527 4.2797 4.2827 4.6231 4.6231 4.9806 4.9806 8.4288 8.4288 8.8953 8.8990 9.0655 9.0655 10.6933 10.6933 k = 0.3583 0.3533 0.3484 ( 4197 PWs) bands (ev): -14.5464 -14.5464 -12.1740 -12.1740 -12.1033 -12.1033 -6.1524 -6.1524 -5.1048 -5.0993 -5.0983 -5.0983 -2.9285 -2.9285 -2.9214 -2.9130 -2.9057 -2.9057 0.4287 0.4287 0.7614 0.7614 0.8952 0.8965 2.6436 2.6436 2.6878 2.6912 2.9159 2.9159 4.2437 4.2437 4.2700 4.2731 4.6130 4.6130 4.9681 4.9681 8.5019 8.5019 8.9719 8.9759 9.0755 9.0755 10.7124 10.7124 k = 0.3500 0.3451 0.3403 ( 4197 PWs) bands (ev): -14.5571 -14.5571 -12.1680 -12.1680 -12.0975 -12.0975 -6.1139 -6.1139 -5.1056 -5.0997 -5.0996 -5.0996 -2.9296 -2.9296 -2.9234 -2.9144 -2.9069 -2.9069 0.3872 0.3872 0.7231 0.7231 0.8487 0.8501 2.6676 2.6676 2.7110 2.7146 2.9169 2.9169 4.2342 4.2342 4.2600 4.2631 4.6025 4.6025 4.9557 4.9557 8.5773 8.5773 9.0512 9.0555 9.0863 9.0863 10.7332 10.7332 k = 0.3417 0.3369 0.3322 ( 4197 PWs) bands (ev): -14.5682 -14.5682 -12.1618 -12.1618 -12.0915 -12.0915 -6.0737 -6.0737 -5.1063 -5.1008 -5.1008 -5.1002 -2.9306 -2.9306 -2.9254 -2.9159 -2.9081 -2.9081 0.3445 0.3445 0.6848 0.6848 0.8009 0.8024 2.6928 2.6928 2.7354 2.7392 2.9144 2.9144 4.2243 4.2243 4.2496 4.2528 4.5916 4.5916 4.9433 4.9433 8.6548 8.6548 9.0982 9.0982 9.1331 9.1377 10.7554 10.7554 k = 0.3333 0.3287 0.3241 ( 4176 PWs) bands (ev): -14.5795 -14.5795 -12.1554 -12.1554 -12.0853 -12.0852 -6.0317 -6.0317 -5.1070 -5.1018 -5.1018 -5.1006 -2.9316 -2.9316 -2.9273 -2.9172 -2.9092 -2.9092 0.3007 0.3007 0.6467 0.6467 0.7520 0.7536 2.7189 2.7189 2.7609 2.7649 2.9085 2.9085 4.2140 4.2140 4.2389 4.2421 4.5804 4.5804 4.9308 4.9308 8.7337 8.7337 9.1119 9.1119 9.2172 9.2221 10.7791 10.7791 k = 0.3250 0.3204 0.3160 ( 4167 PWs) bands (ev): -14.5912 -14.5912 -12.1487 -12.1487 -12.0788 -12.0787 -5.9881 -5.9881 -5.1078 -5.1029 -5.1029 -5.1010 -2.9326 -2.9326 -2.9293 -2.9187 -2.9104 -2.9104 0.2557 0.2557 0.6090 0.6090 0.7020 0.7037 2.7458 2.7458 2.7874 2.7916 2.8993 2.8993 4.2033 4.2033 4.2279 4.2311 4.5689 4.5689 4.9180 4.9180 8.8135 8.8135 9.1284 9.1284 9.3035 9.3086 10.8040 10.8040 k = 0.3167 0.3122 0.3079 ( 4161 PWs) bands (ev): -14.6032 -14.6032 -12.1418 -12.1418 -12.0722 -12.0721 -5.9430 -5.9430 -5.1085 -5.1040 -5.1040 -5.1015 -2.9336 -2.9336 -2.9313 -2.9201 -2.9115 -2.9115 0.2097 0.2097 0.5717 0.5717 0.6512 0.6530 2.7731 2.7731 2.8149 2.8192 2.8874 2.8874 4.1922 4.1922 4.2166 4.2198 4.5571 4.5571 4.9046 4.9046 8.8929 8.8929 9.1488 9.1488 9.3915 9.3970 10.8301 10.8301 k = 0.3083 0.3040 0.2998 ( 4161 PWs) bands (ev): -14.6153 -14.6153 -12.1347 -12.1347 -12.0653 -12.0653 -5.8964 -5.8964 -5.1093 -5.1051 -5.1051 -5.1020 -2.9347 -2.9347 -2.9332 -2.9216 -2.9127 -2.9127 0.1628 0.1628 0.5349 0.5349 0.5998 0.6018 2.7995 2.7996 2.8432 2.8477 2.8739 2.8739 4.1808 4.1808 4.2050 4.2082 4.5451 4.5451 4.8904 4.8904 8.9700 8.9700 9.1753 9.1753 9.4812 9.4870 10.8575 10.8575 k = 0.3000 0.2958 0.2917 ( 4161 PWs) bands (ev): -14.6277 -14.6277 -12.1275 -12.1275 -12.0584 -12.0583 -5.8484 -5.8484 -5.1101 -5.1061 -5.1061 -5.1025 -2.9357 -2.9357 -2.9352 -2.9230 -2.9138 -2.9138 0.1150 0.1150 0.4986 0.4986 0.5479 0.5500 2.8191 2.8191 2.8651 2.8651 2.8722 2.8770 4.1691 4.1691 4.1932 4.1964 4.5328 4.5328 4.8753 4.8753 9.0413 9.0413 9.2115 9.2115 9.5724 9.5783 10.8859 10.8859 k = 0.2917 0.2876 0.2836 ( 4173 PWs) bands (ev): -14.6402 -14.6402 -12.1202 -12.1202 -12.0513 -12.0512 -5.7990 -5.7990 -5.1109 -5.1071 -5.1071 -5.1030 -2.9371 -2.9367 -2.9367 -2.9245 -2.9149 -2.9149 0.0666 0.0666 0.4629 0.4629 0.4957 0.4980 2.8152 2.8152 2.8777 2.8777 2.9020 2.9069 4.1570 4.1570 4.1811 4.1843 4.5204 4.5204 4.8589 4.8589 9.1024 9.1024 9.2621 9.2621 9.6647 9.6709 10.9156 10.9156 k = 0.2833 0.2794 0.2755 ( 4179 PWs) bands (ev): -14.6528 -14.6528 -12.1127 -12.1127 -12.0440 -12.0440 -5.7485 -5.7485 -5.1117 -5.1080 -5.1080 -5.1036 -2.9390 -2.9377 -2.9377 -2.9259 -2.9160 -2.9160 0.0175 0.0175 0.4277 0.4277 0.4433 0.4458 2.7952 2.7952 2.9045 2.9045 2.9323 2.9374 4.1447 4.1447 4.1689 4.1720 4.5078 4.5078 4.8412 4.8412 9.1521 9.1521 9.3282 9.3282 9.7580 9.7646 10.9464 10.9464 k = 0.2750 0.2711 0.2674 ( 4179 PWs) bands (ev): -14.6655 -14.6655 -12.1051 -12.1051 -12.0367 -12.0366 -5.6968 -5.6968 -5.1124 -5.1087 -5.1087 -5.1041 -2.9408 -2.9385 -2.9385 -2.9272 -2.9171 -2.9171 -0.0320 -0.0320 0.3910 0.3929 0.3929 0.3936 2.7701 2.7701 2.9347 2.9347 2.9632 2.9684 4.1321 4.1321 4.1565 4.1595 4.4952 4.4952 4.8220 4.8220 9.1946 9.1946 9.4056 9.4056 9.8522 9.8590 10.9785 10.9785 k = 0.2667 0.2629 0.2593 ( 4179 PWs) bands (ev): -14.6782 -14.6782 -12.0974 -12.0974 -12.0293 -12.0292 -5.6441 -5.6441 -5.1132 -5.1093 -5.1093 -5.1046 -2.9425 -2.9394 -2.9394 -2.9285 -2.9181 -2.9181 -0.0818 -0.0818 0.3389 0.3416 0.3584 0.3584 2.7424 2.7424 2.9662 2.9663 2.9944 2.9998 4.1194 4.1194 4.1439 4.1468 4.4824 4.4824 4.8011 4.8011 9.2347 9.2347 9.4896 9.4896 9.9470 9.9541 11.0120 11.0120 k = 0.2583 0.2547 0.2512 ( 4176 PWs) bands (ev): -14.6910 -14.6910 -12.0896 -12.0896 -12.0218 -12.0217 -5.5904 -5.5904 -5.1139 -5.1097 -5.1097 -5.1051 -2.9441 -2.9402 -2.9402 -2.9297 -2.9191 -2.9191 -0.1318 -0.1318 0.2870 0.2900 0.3242 0.3242 2.7129 2.7129 2.9984 2.9984 3.0259 3.0314 4.1064 4.1064 4.1312 4.1341 4.4697 4.4697 4.7785 4.7785 9.2751 9.2751 9.5772 9.5772 10.0423 10.0495 11.0469 11.0469 k = 0.2500 0.2465 0.2431 ( 4176 PWs) bands (ev): -14.7037 -14.7037 -12.0818 -12.0818 -12.0143 -12.0142 -5.5360 -5.5360 -5.1145 -5.1099 -5.1099 -5.1056 -2.9457 -2.9410 -2.9410 -2.9308 -2.9200 -2.9200 -0.1817 -0.1817 0.2356 0.2387 0.2900 0.2900 2.6821 2.6821 3.0309 3.0309 3.0577 3.0633 4.0933 4.0933 4.1184 4.1212 4.4569 4.4569 4.7542 4.7542 9.3173 9.3173 9.6670 9.6670 10.1378 10.1453 11.0834 11.0834 k = 0.2417 0.2383 0.2350 ( 4176 PWs) bands (ev): -14.7164 -14.7164 -12.0740 -12.0740 -12.0067 -12.0066 -5.4810 -5.4810 -5.1152 -5.1098 -5.1098 -5.1061 -2.9471 -2.9417 -2.9417 -2.9320 -2.9209 -2.9209 -0.2315 -0.2315 0.1847 0.1880 0.2557 0.2557 2.6505 2.6505 3.0636 3.0636 3.0895 3.0952 4.0802 4.0802 4.1055 4.1082 4.4442 4.4442 4.7282 4.7282 9.3619 9.3619 9.7579 9.7579 10.2334 10.2412 11.1215 11.1215 k = 0.2333 0.2301 0.2269 ( 4164 PWs) bands (ev): -14.7289 -14.7289 -12.0662 -12.0662 -11.9992 -11.9991 -5.4255 -5.4255 -5.1158 -5.1092 -5.1092 -5.1065 -2.9485 -2.9423 -2.9423 -2.9330 -2.9216 -2.9216 -0.2810 -0.2810 0.1345 0.1380 0.2213 0.2213 2.6185 2.6185 3.0964 3.0964 3.1213 3.1271 4.0669 4.0669 4.0926 4.0952 4.4316 4.4316 4.7006 4.7006 9.4092 9.4092 9.8496 9.8496 10.3290 10.3369 11.1614 11.1614 k = 0.2250 0.2218 0.2188 ( 4164 PWs) bands (ev): -14.7414 -14.7414 -12.0584 -12.0584 -11.9916 -11.9915 -5.3700 -5.3700 -5.1164 -5.1080 -5.1080 -5.1070 -2.9498 -2.9429 -2.9429 -2.9340 -2.9224 -2.9224 -0.3301 -0.3301 0.0851 0.0888 0.1866 0.1866 2.5865 2.5865 3.1290 3.1290 3.1531 3.1589 4.0536 4.0536 4.0797 4.0822 4.4191 4.4191 4.6714 4.6714 9.4592 9.4592 9.9416 9.9416 10.4244 10.4325 11.2031 11.2031 k = 0.2167 0.2136 0.2107 ( 4164 PWs) bands (ev): -14.7537 -14.7537 -12.0506 -12.0506 -11.9841 -11.9840 -5.3150 -5.3150 -5.1169 -5.1075 -5.1058 -5.1058 -2.9510 -2.9435 -2.9435 -2.9350 -2.9231 -2.9231 -0.3786 -0.3786 0.0367 0.0405 0.1514 0.1514 2.5547 2.5547 3.1615 3.1615 3.1846 3.1905 4.0403 4.0403 4.0668 4.0692 4.4067 4.4067 4.6408 4.6409 9.5118 9.5118 10.0337 10.0337 10.5193 10.5276 11.2466 11.2466 k = 0.2083 0.2054 0.2026 ( 4170 PWs) bands (ev): -14.7658 -14.7658 -12.0429 -12.0429 -11.9767 -11.9766 -5.2617 -5.2617 -5.1175 -5.1080 -5.1014 -5.1014 -2.9522 -2.9441 -2.9441 -2.9360 -2.9237 -2.9237 -0.4265 -0.4265 -0.0108 -0.0068 0.1158 0.1158 2.5236 2.5236 3.1936 3.1936 3.2159 3.2218 4.0271 4.0271 4.0539 4.0563 4.3944 4.3944 4.6090 4.6090 9.5668 9.5668 10.1256 10.1256 10.6138 10.6222 11.2920 11.2920 k = 0.2000 0.1972 0.1945 ( 4158 PWs) bands (ev): -14.7776 -14.7776 -12.0352 -12.0352 -11.9694 -11.9693 -5.2126 -5.2126 -5.1180 -5.1085 -5.0921 -5.0921 -2.9532 -2.9445 -2.9445 -2.9369 -2.9242 -2.9242 -0.4737 -0.4737 -0.0571 -0.0530 0.0795 0.0795 2.4934 2.4934 3.2253 3.2253 3.2468 3.2526 4.0141 4.0141 4.0413 4.0435 4.3824 4.3824 4.5762 4.5762 9.6240 9.6240 10.2173 10.2173 10.7076 10.7161 11.3392 11.3392 k = 0.1917 0.1890 0.1864 ( 4161 PWs) bands (ev): -14.7892 -14.7892 -12.0277 -12.0277 -11.9621 -11.9620 -5.1740 -5.1740 -5.1185 -5.1090 -5.0724 -5.0724 -2.9541 -2.9450 -2.9450 -2.9377 -2.9246 -2.9246 -0.5200 -0.5200 -0.1022 -0.0979 0.0426 0.0426 2.4644 2.4644 3.2565 3.2565 3.2771 3.2830 4.0011 4.0011 4.0287 4.0309 4.3706 4.3706 4.5424 4.5424 9.6830 9.6830 10.3086 10.3086 10.8005 10.8091 11.3883 11.3883 k = 0.1833 0.1808 0.1783 ( 4167 PWs) bands (ev): -14.8006 -14.8006 -12.0203 -12.0203 -11.9550 -11.9549 -5.1513 -5.1513 -5.1190 -5.1095 -5.0366 -5.0366 -2.9550 -2.9455 -2.9455 -2.9385 -2.9250 -2.9250 -0.5653 -0.5653 -0.1460 -0.1416 0.0050 0.0050 2.4368 2.4368 3.2870 3.2870 3.3069 3.3128 3.9884 3.9884 4.0163 4.0184 4.3591 4.3591 4.5080 4.5080 9.7436 9.7436 10.3992 10.3992 10.8925 10.9011 11.4390 11.4390 k = 0.1750 0.1725 0.1702 ( 4161 PWs) bands (ev): -14.8116 -14.8116 -12.0131 -12.0131 -11.9480 -11.9479 -5.1404 -5.1404 -5.1193 -5.1100 -4.9889 -4.9889 -2.9557 -2.9460 -2.9460 -2.9393 -2.9253 -2.9253 -0.6096 -0.6096 -0.1884 -0.1839 -0.0332 -0.0332 2.4108 2.4108 3.3168 3.3168 3.3361 3.3419 3.9760 3.9760 4.0042 4.0062 4.3479 4.3479 4.4732 4.4732 9.8053 9.8053 10.4891 10.4891 10.9834 10.9921 11.4914 11.4914 k = 0.1667 0.1643 0.1621 ( 4152 PWs) bands (ev): -14.8223 -14.8223 -12.0060 -12.0060 -11.9412 -11.9411 -5.1350 -5.1350 -5.1196 -5.1104 -4.9360 -4.9360 -2.9562 -2.9464 -2.9464 -2.9400 -2.9254 -2.9254 -0.6528 -0.6528 -0.2293 -0.2248 -0.0720 -0.0720 2.3866 2.3866 3.3457 3.3457 3.3645 3.3702 3.9639 3.9639 3.9924 3.9943 4.3370 4.3370 4.4380 4.4381 9.8678 9.8678 10.5780 10.5780 11.0731 11.0817 11.5452 11.5452 k = 0.1583 0.1561 0.1540 ( 4158 PWs) bands (ev): -14.8327 -14.8327 -11.9991 -11.9991 -11.9346 -11.9345 -5.1321 -5.1321 -5.1199 -5.1109 -4.8810 -4.8810 -2.9568 -2.9468 -2.9468 -2.9407 -2.9255 -2.9255 -0.6949 -0.6949 -0.2687 -0.2641 -0.1114 -0.1114 2.3642 2.3643 3.3737 3.3737 3.3920 3.3976 3.9521 3.9521 3.9808 3.9827 4.3265 4.3265 4.4029 4.4029 9.9308 9.9308 10.6658 10.6658 11.1613 11.1699 11.6003 11.6003 k = 0.1500 0.1479 0.1459 ( 4152 PWs) bands (ev): -14.8426 -14.8426 -11.9924 -11.9924 -11.9282 -11.9280 -5.1302 -5.1302 -5.1202 -5.1113 -4.8255 -4.8255 -2.9572 -2.9473 -2.9473 -2.9413 -2.9255 -2.9255 -0.7357 -0.7356 -0.3065 -0.3019 -0.1511 -0.1511 2.3439 2.3439 3.4006 3.4006 3.4186 3.4241 3.9408 3.9408 3.9697 3.9714 4.3163 4.3163 4.3679 4.3679 9.9938 9.9938 10.7523 10.7523 11.2481 11.2565 11.6565 11.6565 k = 0.1417 0.1397 0.1377 ( 4151 PWs) bands (ev): -14.8522 -14.8522 -11.9860 -11.9860 -11.9220 -11.9219 -5.1289 -5.1289 -5.1204 -5.1117 -4.7702 -4.7702 -2.9576 -2.9477 -2.9477 -2.9420 -2.9254 -2.9254 -0.7751 -0.7751 -0.3425 -0.3379 -0.1911 -0.1911 2.3257 2.3257 3.4264 3.4264 3.4441 3.4496 3.9300 3.9300 3.9589 3.9606 4.3066 4.3066 4.3334 4.3334 10.0564 10.0564 10.8372 10.8372 11.3330 11.3414 11.7136 11.7136 k = 0.1333 0.1315 0.1296 ( 4142 PWs) bands (ev): -14.8613 -14.8613 -11.9798 -11.9798 -11.9160 -11.9159 -5.1279 -5.1279 -5.1205 -5.1121 -4.7154 -4.7154 -2.9578 -2.9480 -2.9480 -2.9426 -2.9252 -2.9252 -0.8133 -0.8133 -0.3768 -0.3723 -0.2310 -0.2310 2.3094 2.3094 3.4509 3.4509 3.4686 3.4739 3.9198 3.9198 3.9487 3.9503 4.2972 4.2972 4.2994 4.2995 10.1183 10.1183 10.9202 10.9202 11.4161 11.4242 11.7713 11.7713 k = 0.1250 0.1232 0.1215 ( 4142 PWs) bands (ev): -14.8700 -14.8700 -11.9739 -11.9739 -11.9103 -11.9102 -5.1272 -5.1272 -5.1207 -5.1126 -4.6617 -4.6617 -2.9580 -2.9484 -2.9484 -2.9433 -2.9250 -2.9250 -0.8500 -0.8500 -0.4093 -0.4048 -0.2707 -0.2707 2.2952 2.2952 3.4741 3.4741 3.4918 3.4970 3.9101 3.9101 3.9389 3.9404 4.2662 4.2662 4.2884 4.2884 10.1791 10.1792 11.0010 11.0010 11.4970 11.5049 11.8294 11.8294 k = 0.1167 0.1150 0.1134 ( 4151 PWs) bands (ev): -14.8783 -14.8783 -11.9682 -11.9682 -11.9049 -11.9048 -5.1267 -5.1267 -5.1208 -5.1130 -4.6092 -4.6092 -2.9581 -2.9488 -2.9488 -2.9440 -2.9248 -2.9248 -0.8852 -0.8852 -0.4400 -0.4356 -0.3099 -0.3099 2.2829 2.2829 3.4958 3.4958 3.5138 3.5188 3.9012 3.9012 3.9297 3.9311 4.2340 4.2340 4.2800 4.2800 10.2385 10.2385 11.0792 11.0792 11.5755 11.5831 11.8875 11.8875 k = 0.1083 0.1068 0.1053 ( 4145 PWs) bands (ev): -14.8860 -14.8860 -11.9629 -11.9629 -11.8998 -11.8997 -5.1262 -5.1262 -5.1208 -5.1134 -4.5584 -4.5584 -2.9581 -2.9490 -2.9490 -2.9446 -2.9245 -2.9245 -0.9189 -0.9189 -0.4687 -0.4644 -0.3483 -0.3483 2.2725 2.2725 3.5160 3.5160 3.5345 3.5392 3.8930 3.8930 3.9210 3.9225 4.2030 4.2030 4.2721 4.2721 10.2960 10.2960 11.1544 11.1544 11.6513 11.6587 11.9454 11.9454 k = 0.1000 0.0986 0.0972 ( 4154 PWs) bands (ev): -14.8932 -14.8932 -11.9579 -11.9579 -11.8949 -11.8949 -5.1259 -5.1259 -5.1209 -5.1139 -4.5094 -4.5094 -2.9581 -2.9494 -2.9494 -2.9452 -2.9241 -2.9241 -0.9509 -0.9509 -0.4954 -0.4913 -0.3856 -0.3856 2.2638 2.2638 3.5346 3.5346 3.5538 3.5583 3.8855 3.8855 3.9130 3.9144 4.1734 4.1734 4.2646 4.2646 10.3513 10.3513 11.2262 11.2262 11.7240 11.7311 12.0026 12.0027 k = 0.0917 0.0904 0.0891 ( 4166 PWs) bands (ev): -14.8999 -14.8999 -11.9532 -11.9532 -11.8905 -11.8904 -5.1256 -5.1256 -5.1209 -5.1144 -4.4627 -4.4627 -2.9580 -2.9497 -2.9497 -2.9459 -2.9238 -2.9238 -0.9813 -0.9813 -0.5202 -0.5163 -0.4213 -0.4213 2.2566 2.2566 3.5515 3.5515 3.5716 3.5758 3.8789 3.8789 3.9057 3.9070 4.1454 4.1454 4.2577 4.2577 10.4040 10.4040 11.2941 11.2941 11.7934 11.8001 12.0588 12.0588 k = 0.0833 0.0822 0.0810 ( 4184 PWs) bands (ev): -14.9061 -14.9061 -11.9489 -11.9489 -11.8863 -11.8863 -5.1254 -5.1254 -5.1210 -5.1149 -4.4186 -4.4186 -2.9579 -2.9500 -2.9500 -2.9467 -2.9235 -2.9235 -1.0098 -1.0098 -0.5429 -0.5392 -0.4553 -0.4553 2.2509 2.2509 3.5667 3.5667 3.5878 3.5918 3.8731 3.8731 3.8991 3.9003 4.1191 4.1191 4.2514 4.2514 10.4537 10.4537 11.3577 11.3577 11.8590 11.8653 12.1135 12.1135 k = 0.0750 0.0739 0.0729 ( 4166 PWs) bands (ev): -14.9117 -14.9117 -11.9450 -11.9450 -11.8825 -11.8825 -5.1250 -5.1250 -5.1208 -5.1153 -4.3772 -4.3772 -2.9575 -2.9501 -2.9501 -2.9472 -2.9230 -2.9230 -1.0363 -1.0363 -0.5635 -0.5600 -0.4871 -0.4871 2.2465 2.2465 3.5803 3.5803 3.6026 3.6063 3.8682 3.8682 3.8932 3.8943 4.0947 4.0947 4.2456 4.2456 10.5001 10.5001 11.4166 11.4166 11.9204 11.9262 12.1660 12.1660 k = 0.0667 0.0657 0.0648 ( 4169 PWs) bands (ev): -14.9168 -14.9168 -11.9414 -11.9414 -11.8791 -11.8790 -5.1248 -5.1248 -5.1207 -5.1157 -4.3391 -4.3391 -2.9572 -2.9503 -2.9503 -2.9479 -2.9225 -2.9225 -1.0608 -1.0608 -0.5820 -0.5788 -0.5164 -0.5164 2.2432 2.2432 3.5921 3.5921 3.6158 3.6191 3.8640 3.8640 3.8881 3.8891 4.0724 4.0724 4.2404 4.2404 10.5429 10.5429 11.4702 11.4702 11.9770 11.9823 12.2159 12.2159 k = 0.0583 0.0575 0.0567 ( 4151 PWs) bands (ev): -14.9213 -14.9213 -11.9382 -11.9382 -11.8760 -11.8760 -5.1244 -5.1244 -5.1204 -5.1160 -4.3045 -4.3045 -2.9567 -2.9503 -2.9503 -2.9484 -2.9220 -2.9220 -1.0830 -1.0830 -0.5983 -0.5955 -0.5430 -0.5430 2.2407 2.2407 3.6022 3.6022 3.6274 3.6303 3.8607 3.8607 3.8836 3.8846 4.0523 4.0523 4.2358 4.2358 10.5816 10.5816 11.5184 11.5184 12.0285 12.0332 12.2625 12.2625 k = 0.0500 0.0493 0.0486 ( 4151 PWs) bands (ev): -14.9252 -14.9252 -11.9355 -11.9355 -11.8734 -11.8733 -5.1243 -5.1243 -5.1203 -5.1164 -4.2737 -4.2737 -2.9563 -2.9504 -2.9504 -2.9491 -2.9216 -2.9216 -1.1028 -1.1028 -0.6125 -0.6100 -0.5666 -0.5666 2.2390 2.2390 3.6107 3.6107 3.6373 3.6399 3.8582 3.8582 3.8799 3.8807 4.0346 4.0346 4.2318 4.2318 10.6159 10.6159 11.5607 11.5607 12.0742 12.0784 12.3051 12.3051 k = 0.0417 0.0411 0.0405 ( 4163 PWs) bands (ev): -14.9286 -14.9286 -11.9331 -11.9331 -11.8711 -11.8711 -5.1242 -5.1242 -5.1201 -5.1168 -4.2471 -4.2471 -2.9559 -2.9506 -2.9506 -2.9498 -2.9213 -2.9213 -1.1199 -1.1199 -0.6245 -0.6224 -0.5869 -0.5869 2.2379 2.2379 3.6176 3.6176 3.6457 3.6479 3.8562 3.8562 3.8769 3.8776 4.0194 4.0194 4.2284 4.2284 10.6456 10.6456 11.5968 11.5968 12.1139 12.1173 12.3429 12.3429 k = 0.0333 0.0329 0.0324 ( 4157 PWs) bands (ev): -14.9313 -14.9313 -11.9312 -11.9312 -11.8692 -11.8692 -5.1240 -5.1240 -5.1198 -5.1172 -4.2249 -4.2249 -2.9553 -2.9506 -2.9506 -2.9504 -2.9210 -2.9210 -1.1343 -1.1343 -0.6343 -0.6326 -0.6038 -0.6038 2.2372 2.2372 3.6230 3.6230 3.6526 3.6544 3.8548 3.8548 3.8745 3.8751 4.0069 4.0069 4.2255 4.2255 10.6702 10.6702 11.6267 11.6267 12.1469 12.1498 12.3754 12.3754 k = 0.0250 0.0246 0.0243 ( 4157 PWs) bands (ev): -14.9334 -14.9334 -11.9297 -11.9297 -11.8678 -11.8678 -5.1239 -5.1239 -5.1195 -5.1176 -4.2073 -4.2073 -2.9548 -2.9511 -2.9506 -2.9506 -2.9208 -2.9208 -1.1457 -1.1457 -0.6419 -0.6406 -0.6171 -0.6171 2.2367 2.2367 3.6271 3.6271 3.6579 3.6593 3.8539 3.8539 3.8727 3.8732 3.9970 3.9970 4.2234 4.2234 10.6897 10.6897 11.6500 11.6500 12.1731 12.1753 12.4017 12.4017 k = 0.0167 0.0164 0.0162 ( 4169 PWs) bands (ev): -14.9350 -14.9350 -11.9286 -11.9286 -11.8667 -11.8667 -5.1240 -5.1240 -5.1193 -5.1180 -4.1946 -4.1946 -2.9543 -2.9518 -2.9507 -2.9507 -2.9206 -2.9206 -1.1539 -1.1539 -0.6473 -0.6464 -0.6267 -0.6267 2.2365 2.2365 3.6299 3.6299 3.6617 3.6627 3.8532 3.8532 3.8715 3.8718 3.9898 3.9898 4.2218 4.2218 10.7038 10.7038 11.6667 11.6667 12.1921 12.1935 12.4212 12.4212 k = 0.0083 0.0082 0.0081 ( 4175 PWs) bands (ev): -14.9359 -14.9359 -11.9279 -11.9279 -11.8661 -11.8661 -5.1239 -5.1239 -5.1190 -5.1184 -4.1870 -4.1870 -2.9537 -2.9525 -2.9507 -2.9507 -2.9206 -2.9206 -1.1589 -1.1589 -0.6504 -0.6500 -0.6325 -0.6325 2.2364 2.2364 3.6316 3.6316 3.6641 3.6646 3.8529 3.8529 3.8708 3.8710 3.9855 3.9855 4.2208 4.2208 10.7123 10.7123 11.6768 11.6768 12.2037 12.2045 12.4333 12.4333 k = 0.0000 0.0000 0.0000 ( 4169 PWs) bands (ev): -14.9362 -14.9362 -11.9277 -11.9277 -11.8659 -11.8659 -5.1239 -5.1239 -5.1187 -5.1187 -4.1844 -4.1844 -2.9530 -2.9530 -2.9507 -2.9507 -2.9205 -2.9205 -1.1606 -1.1606 -0.6513 -0.6513 -0.6344 -0.6344 2.2364 2.2364 3.6322 3.6322 3.6651 3.6651 3.8528 3.8528 3.8707 3.8707 3.9841 3.9841 4.2205 4.2205 10.7151 10.7151 11.6802 11.6802 12.2079 12.2079 12.4374 12.4374 k = 0.0000 0.0000 0.0000 ( 4169 PWs) bands (ev): -14.9362 -14.9362 -11.9277 -11.9277 -11.8659 -11.8659 -5.1239 -5.1239 -5.1187 -5.1187 -4.1844 -4.1844 -2.9530 -2.9530 -2.9507 -2.9507 -2.9205 -2.9205 -1.1606 -1.1606 -0.6513 -0.6513 -0.6344 -0.6344 2.2364 2.2364 3.6322 3.6322 3.6651 3.6651 3.8528 3.8528 3.8707 3.8707 3.9841 3.9841 4.2205 4.2205 10.7151 10.7151 11.6802 11.6802 12.2079 12.2079 12.4374 12.4374 k = 0.0101-0.0001-0.0102 ( 4171 PWs) bands (ev): -14.9360 -14.9357 -11.9285 -11.9274 -11.8661 -11.8661 -5.1241 -5.1237 -5.1187 -5.1187 -4.1870 -4.1858 -2.9534 -2.9533 -2.9510 -2.9498 -2.9207 -2.9204 -1.1842 -1.1350 -0.6766 -0.6591 -0.6312 -0.5970 2.2325 2.2349 3.6315 3.6330 3.6650 3.6653 3.8527 3.8545 3.8720 3.8720 3.9826 3.9863 4.2203 4.2209 10.6985 10.7278 11.6728 11.6838 12.2056 12.2056 12.3976 12.4630 k = 0.0201-0.0003-0.0204 ( 4174 PWs) bands (ev): -14.9352 -14.9346 -11.9297 -11.9276 -11.8669 -11.8668 -5.1244 -5.1237 -5.1187 -5.1186 -4.1937 -4.1913 -2.9542 -2.9537 -2.9506 -2.9485 -2.9209 -2.9205 -1.2052 -1.1078 -0.7084 -0.6666 -0.6134 -0.5527 2.2233 2.2281 3.6302 3.6335 3.6650 3.6669 3.8544 3.8576 3.8758 3.8763 3.9818 3.9896 4.2202 4.2215 10.6781 10.7364 11.6615 11.6838 12.1983 12.1990 12.3483 12.4590 k = 0.0302-0.0004-0.0306 ( 4168 PWs) bands (ev): -14.9338 -14.9329 -11.9315 -11.9283 -11.8680 -11.8679 -5.1248 -5.1236 -5.1186 -5.1185 -4.2044 -4.2008 -2.9550 -2.9542 -2.9501 -2.9470 -2.9212 -2.9206 -1.2234 -1.0798 -0.7364 -0.6712 -0.5910 -0.5046 2.2090 2.2163 3.6264 3.6325 3.6658 3.6712 3.8579 3.8617 3.8821 3.8836 3.9819 3.9944 4.2202 4.2222 10.6540 10.7407 11.6461 11.6802 12.1847 12.1880 12.2925 12.4378 k = 0.0403-0.0006-0.0408 ( 4168 PWs) bands (ev): -14.9318 -14.9306 -11.9338 -11.9294 -11.8697 -11.8694 -5.1252 -5.1237 -5.1185 -5.1185 -4.2191 -4.2141 -2.9557 -2.9546 -2.9495 -2.9455 -2.9216 -2.9208 -1.2384 -1.0514 -0.7599 -0.6728 -0.5643 -0.4529 2.1900 2.1999 3.6194 3.6289 3.6684 3.6778 3.8627 3.8665 3.8907 3.8942 3.9832 4.0015 4.2205 4.2231 10.6264 10.7406 11.6264 11.6729 12.1606 12.1727 12.2364 12.4098 k = 0.0503-0.0007-0.0510 ( 4168 PWs) bands (ev): -14.9291 -14.9276 -11.9366 -11.9311 -11.8718 -11.8712 -5.1257 -5.1238 -5.1185 -5.1184 -4.2376 -4.2311 -2.9565 -2.9549 -2.9489 -2.9439 -2.9220 -2.9211 -1.2500 -1.0233 -0.7788 -0.6716 -0.5330 -0.3980 2.1668 2.1794 3.6099 3.6222 3.6726 3.6854 3.8681 3.8716 3.9013 3.9078 3.9870 4.0120 4.2210 4.2242 10.5952 10.7358 11.6020 11.6620 12.1156 12.1527 12.1920 12.3768 k = 0.0604-0.0009-0.0612 ( 4162 PWs) bands (ev): -14.9258 -14.9241 -11.9400 -11.9333 -11.8744 -11.8733 -5.1262 -5.1238 -5.1185 -5.1182 -4.2597 -4.2516 -2.9571 -2.9550 -2.9483 -2.9423 -2.9226 -2.9214 -1.2581 -0.9963 -0.7930 -0.6674 -0.4970 -0.3402 2.1399 2.1553 3.5984 3.6130 3.6773 3.6928 3.8732 3.8767 3.9127 3.9231 3.9951 4.0274 4.2218 4.2256 10.5608 10.7264 11.5724 11.6474 12.0506 12.1280 12.1606 12.3397 k = 0.0704-0.0010-0.0714 ( 4166 PWs) bands (ev): -14.9220 -14.9199 -11.9440 -11.9360 -11.8773 -11.8757 -5.1268 -5.1240 -5.1186 -5.1181 -4.2853 -4.2755 -2.9577 -2.9550 -2.9478 -2.9408 -2.9233 -2.9218 -1.2626 -0.9709 -0.8020 -0.6602 -0.4563 -0.2798 2.1099 2.1283 3.5856 3.6019 3.6816 3.6990 3.8775 3.8816 3.9239 3.9369 4.0108 4.0489 4.2228 4.2272 10.5231 10.7119 11.5370 11.6288 11.9773 12.0981 12.1326 12.2992 k = 0.0805-0.0011-0.0816 ( 4160 PWs) bands (ev): -14.9175 -14.9152 -11.9486 -11.9392 -11.8806 -11.8782 -5.1274 -5.1241 -5.1186 -5.1180 -4.3141 -4.3026 -2.9583 -2.9548 -2.9472 -2.9393 -2.9241 -2.9222 -1.2636 -0.9479 -0.8056 -0.6501 -0.4110 -0.2170 2.0772 2.0988 3.5718 3.5896 3.6849 3.7038 3.8811 3.8859 3.9341 3.9470 4.0362 4.0769 4.2242 4.2291 10.4822 10.6924 11.4949 11.6062 11.9023 12.0630 12.1038 12.2559 k = 0.0906-0.0013-0.0919 ( 4174 PWs) bands (ev): -14.9125 -14.9099 -11.9538 -11.9430 -11.8842 -11.8809 -5.1282 -5.1243 -5.1188 -5.1180 -4.3460 -4.3326 -2.9590 -2.9546 -2.9468 -2.9380 -2.9251 -2.9226 -1.2611 -0.9280 -0.8033 -0.6369 -0.3614 -0.1522 2.0424 2.0674 3.5574 3.5763 3.6870 3.7069 3.8837 3.8893 3.9434 3.9541 4.0700 4.1110 4.2260 4.2313 10.4385 10.6677 11.4452 11.5792 11.8289 12.0224 12.0731 12.2100 k = 0.1006-0.0014-0.1021 ( 4174 PWs) bands (ev): -14.9069 -14.9041 -11.9595 -11.9474 -11.8880 -11.8838 -5.1288 -5.1245 -5.1189 -5.1180 -4.3805 -4.3652 -2.9595 -2.9542 -2.9463 -2.9367 -2.9262 -2.9229 -1.2552 -0.9114 -0.7947 -0.6206 -0.3079 -0.0857 2.0060 2.0346 3.5426 3.5624 3.6878 3.7084 3.8856 3.8917 3.9519 3.9597 4.1100 4.1502 4.2282 4.2340 10.3919 10.6376 11.3874 11.5475 11.7592 11.9765 12.0403 12.1614 k = 0.1107-0.0016-0.1123 ( 4170 PWs) bands (ev): -14.9008 -14.8978 -11.9659 -11.9523 -11.8921 -11.8867 -5.1295 -5.1246 -5.1191 -5.1179 -4.4175 -4.4003 -2.9600 -2.9537 -2.9458 -2.9356 -2.9274 -2.9232 -1.2463 -0.8980 -0.7801 -0.6012 -0.2507 -0.0177 1.9683 2.0008 3.5276 3.5482 3.6874 3.7085 3.8868 3.8931 3.9602 3.9651 4.1540 4.1933 4.2309 4.2372 10.3426 10.6022 11.3215 11.5110 11.6943 11.9256 12.0052 12.1102 k = 0.1208-0.0017-0.1225 ( 4172 PWs) bands (ev): -14.8943 -14.8909 -11.9728 -11.9578 -11.8962 -11.8898 -5.1302 -5.1248 -5.1193 -5.1179 -4.4567 -4.4375 -2.9605 -2.9532 -2.9454 -2.9347 -2.9286 -2.9234 -1.2344 -0.8870 -0.7605 -0.5784 -0.1905 0.0515 1.9297 1.9664 3.5128 3.5339 3.6856 3.7073 3.8873 3.8936 3.9685 3.9709 4.2005 4.2341 4.2386 4.2419 10.2910 10.5613 11.2484 11.4695 11.6341 11.8701 11.9676 12.0563 k = 0.1308-0.0018-0.1327 ( 4170 PWs) bands (ev): -14.8872 -14.8836 -11.9802 -11.9639 -11.9006 -11.8929 -5.1310 -5.1249 -5.1196 -5.1180 -4.4978 -4.4767 -2.9610 -2.9526 -2.9451 -2.9340 -2.9297 -2.9235 -1.2200 -0.8773 -0.7367 -0.5524 -0.1277 0.1214 1.8906 1.9318 3.4981 3.5197 3.6827 3.7048 3.8874 3.8934 3.9760 3.9781 4.2359 4.2430 4.2534 4.2874 10.2372 10.5152 11.1695 11.4232 11.5775 11.8107 11.9271 12.0004 k = 0.1409-0.0020-0.1429 ( 4172 PWs) bands (ev): -14.8797 -14.8759 -11.9882 -11.9705 -11.9050 -11.8961 -5.1318 -5.1251 -5.1198 -5.1181 -4.5406 -4.5175 -2.9614 -2.9520 -2.9448 -2.9339 -2.9306 -2.9236 -1.2032 -0.8682 -0.7095 -0.5230 -0.0628 0.1917 1.8512 1.8972 3.4839 3.5058 3.6787 3.7012 3.8870 3.8926 3.9830 3.9871 4.2414 4.2488 4.3012 4.3365 10.1815 10.4638 11.0868 11.3723 11.5228 11.7477 11.8824 11.9445 k = 0.1510-0.0021-0.1531 ( 4166 PWs) bands (ev): -14.8717 -14.8677 -11.9965 -11.9775 -11.9094 -11.8994 -5.1326 -5.1253 -5.1201 -5.1182 -4.5846 -4.5598 -2.9617 -2.9514 -2.9445 -2.9345 -2.9309 -2.9234 -1.1846 -0.8592 -0.6793 -0.4903 0.0039 0.2623 1.8118 1.8630 3.4703 3.4923 3.6737 3.6966 3.8862 3.8913 3.9904 3.9968 4.2465 4.2542 4.3514 4.3860 10.1241 10.4075 11.0020 11.3170 11.4682 11.6819 11.8321 11.8910 k = 0.1610-0.0023-0.1633 ( 4168 PWs) bands (ev): -14.8633 -14.8591 -12.0053 -11.9850 -11.9140 -11.9028 -5.1336 -5.1254 -5.1205 -5.1185 -4.6298 -4.6032 -2.9620 -2.9510 -2.9443 -2.9356 -2.9309 -2.9232 -1.1643 -0.8503 -0.6464 -0.4542 0.0719 0.3326 1.7725 1.8293 3.4573 3.4793 3.6678 3.6911 3.8850 3.8895 3.9985 4.0073 4.2522 4.2601 4.4015 4.4353 10.0655 10.3466 10.9166 11.2573 11.4126 11.6137 11.7760 11.8416 k = 0.1711-0.0024-0.1735 ( 4174 PWs) bands (ev): -14.8546 -14.8502 -12.0143 -11.9930 -11.9185 -11.9062 -5.1346 -5.1256 -5.1209 -5.1188 -4.6758 -4.6476 -2.9622 -2.9507 -2.9441 -2.9368 -2.9309 -2.9228 -1.1429 -0.8412 -0.6107 -0.4149 0.1407 0.4024 1.7336 1.7965 3.4451 3.4671 3.6612 3.6848 3.8833 3.8874 4.0075 4.0186 4.2585 4.2667 4.4510 4.4838 10.0060 10.2816 10.8315 11.1932 11.3550 11.5437 11.7166 11.7952 k = 0.1812-0.0026-0.1837 ( 4172 PWs) bands (ev): -14.8455 -14.8410 -12.0237 -12.0013 -11.9231 -11.9098 -5.1358 -5.1258 -5.1213 -5.1193 -4.7223 -4.6925 -2.9624 -2.9505 -2.9440 -2.9377 -2.9309 -2.9223 -1.1206 -0.8320 -0.5724 -0.3724 0.2101 0.4714 1.6952 1.7647 3.4338 3.4557 3.6540 3.6780 3.8813 3.8849 4.0173 4.0308 4.2656 4.2740 4.4992 4.5310 9.9460 10.2130 10.7475 11.1247 11.2951 11.4723 11.6564 11.7503 k = 0.1912-0.0027-0.1939 ( 4174 PWs) bands (ev): -14.8362 -14.8315 -12.0332 -12.0099 -11.9278 -11.9134 -5.1372 -5.1259 -5.1219 -5.1198 -4.7690 -4.7379 -2.9625 -2.9508 -2.9440 -2.9384 -2.9310 -2.9217 -1.0978 -0.8227 -0.5314 -0.3268 0.2798 0.5392 1.6575 1.7341 3.4234 3.4450 3.6463 3.6708 3.8787 3.8820 4.0282 4.0442 4.2735 4.2821 4.5457 4.5763 9.8858 10.1416 10.6650 11.0518 11.2330 11.3999 11.5972 11.7060 k = 0.2013-0.0028-0.2041 ( 4176 PWs) bands (ev): -14.8265 -14.8217 -12.0429 -12.0187 -11.9324 -11.9172 -5.1389 -5.1261 -5.1226 -5.1204 -4.8158 -4.7833 -2.9625 -2.9513 -2.9440 -2.9387 -2.9312 -2.9211 -1.0747 -0.8134 -0.4878 -0.2783 0.3493 0.6055 1.6206 1.7050 3.4140 3.4352 3.6384 3.6634 3.8756 3.8788 4.0401 4.0586 4.2822 4.2910 4.5899 4.6192 9.8259 10.0681 10.5842 10.9747 11.1691 11.3267 11.5398 11.6622 k = 0.2113-0.0030-0.2143 ( 4170 PWs) bands (ev): -14.8167 -14.8117 -12.0526 -12.0277 -11.9371 -11.9211 -5.1409 -5.1263 -5.1238 -5.1209 -4.8621 -4.8284 -2.9625 -2.9522 -2.9440 -2.9387 -2.9314 -2.9204 -1.0518 -0.8042 -0.4416 -0.2272 0.4186 0.6699 1.5846 1.6775 3.4054 3.4262 3.6304 3.6560 3.8719 3.8751 4.0533 4.0744 4.2917 4.3007 4.6314 4.6593 9.7666 9.9932 10.5053 10.8937 11.1039 11.2530 11.4846 11.6187 k = 0.2214-0.0031-0.2245 ( 4164 PWs) bands (ev): -14.8066 -14.8015 -12.0624 -12.0368 -11.9419 -11.9250 -5.1437 -5.1269 -5.1253 -5.1214 -4.9075 -4.8729 -2.9625 -2.9532 -2.9441 -2.9383 -2.9316 -2.9196 -1.0291 -0.7950 -0.3931 -0.1736 0.4873 0.7322 1.5496 1.6520 3.3975 3.4178 3.6227 3.6489 3.8677 3.8710 4.0677 4.0914 4.3020 4.3112 4.6699 4.6962 9.7085 9.9176 10.4284 10.8093 11.0378 11.1789 11.4315 11.5759 k = 0.2315-0.0033-0.2347 ( 4166 PWs) bands (ev): -14.7964 -14.7912 -12.0722 -12.0461 -11.9466 -11.9291 -5.1475 -5.1297 -5.1260 -5.1217 -4.9514 -4.9161 -2.9624 -2.9544 -2.9442 -2.9379 -2.9319 -2.9189 -1.0069 -0.7860 -0.3423 -0.1180 0.5552 0.7919 1.5159 1.6285 3.3902 3.4099 3.6155 3.6422 3.8629 3.8665 4.0834 4.1098 4.3132 4.3227 4.7048 4.7294 9.6518 9.8420 10.3534 10.7221 10.9713 11.1047 11.3806 11.5338 k = 0.2415-0.0034-0.2449 ( 4164 PWs) bands (ev): -14.7861 -14.7808 -12.0819 -12.0553 -11.9514 -11.9333 -5.1530 -5.1352 -5.1262 -5.1220 -4.9927 -4.9573 -2.9624 -2.9556 -2.9443 -2.9372 -2.9322 -2.9182 -0.9854 -0.7771 -0.2894 -0.0605 0.6222 0.8488 1.4834 1.6076 3.3833 3.4023 3.6091 3.6363 3.8576 3.8614 4.1005 4.1296 4.3252 4.3352 4.7358 4.7586 9.5969 9.7669 10.2803 10.6328 10.9047 11.0306 11.3317 11.4928 k = 0.2516-0.0036-0.2552 ( 4166 PWs) bands (ev): -14.7757 -14.7704 -12.0914 -12.0645 -11.9562 -11.9375 -5.1613 -5.1449 -5.1263 -5.1223 -5.0293 -4.9953 -2.9624 -2.9566 -2.9445 -2.9365 -2.9324 -2.9174 -0.9646 -0.7684 -0.2348 -0.0017 0.6883 0.9025 1.4523 1.5893 3.3764 3.3946 3.6038 3.6314 3.8518 3.8559 4.1189 4.1507 4.3382 4.3488 4.7627 4.7835 9.5440 9.6927 10.2094 10.5420 10.8385 10.9570 11.2847 11.4531 k = 0.2617-0.0037-0.2654 ( 4174 PWs) bands (ev): -14.7652 -14.7599 -12.1008 -12.0736 -11.9610 -11.9419 -5.1741 -5.1614 -5.1264 -5.1227 -5.0580 -5.0282 -2.9626 -2.9576 -2.9448 -2.9359 -2.9326 -2.9167 -0.9446 -0.7600 -0.1787 0.0579 0.7533 0.9526 1.4229 1.5742 3.3693 3.3865 3.6000 3.6279 3.8456 3.8500 4.1387 4.1730 4.3522 4.3636 4.7852 4.8039 9.4934 9.6195 10.1407 10.4501 10.7729 10.8841 11.2397 11.4150 k = 0.2717-0.0038-0.2756 ( 4174 PWs) bands (ev): -14.7548 -14.7495 -12.1099 -12.0826 -11.9658 -11.9463 -5.1941 -5.1858 -5.1264 -5.1229 -5.0770 -5.0541 -2.9629 -2.9582 -2.9451 -2.9353 -2.9325 -2.9159 -0.9254 -0.7518 -0.1216 0.1181 0.8172 0.9987 1.3952 1.5627 3.3616 3.3778 3.5979 3.6261 3.8389 3.8436 4.1597 4.1963 4.3672 4.3798 4.8030 4.8195 9.4452 9.5477 10.0742 10.3578 10.7084 10.8123 11.1968 11.3787 k = 0.2818-0.0040-0.2858 ( 4180 PWs) bands (ev): -14.7445 -14.7391 -12.1188 -12.0915 -11.9706 -11.9508 -5.2234 -5.2144 -5.1265 -5.1232 -5.0883 -5.0722 -2.9634 -2.9585 -2.9454 -2.9351 -2.9321 -2.9152 -0.9070 -0.7440 -0.0637 0.1781 0.8800 1.0404 1.3694 1.5553 3.3530 3.3680 3.5978 3.6261 3.8318 3.8368 4.1818 4.2202 4.3835 4.3978 4.8161 4.8302 9.3994 9.4772 10.0102 10.2653 10.6454 10.7420 11.1561 11.3444 k = 0.2919-0.0041-0.2960 ( 4178 PWs) bands (ev): -14.7342 -14.7289 -12.1274 -12.1001 -11.9753 -11.9554 -5.2586 -5.2458 -5.1265 -5.1234 -5.0951 -5.0836 -2.9640 -2.9586 -2.9457 -2.9352 -2.9314 -2.9145 -0.8896 -0.7365 -0.0055 0.2374 0.9418 1.0774 1.3459 1.5525 3.3431 3.3570 3.5998 3.6281 3.8244 3.8297 4.2048 4.2444 4.4012 4.4178 4.8243 4.8361 9.3555 9.4084 9.9485 10.1733 10.5845 10.6736 11.1178 11.3121 k = 0.3019-0.0043-0.3062 ( 4180 PWs) bands (ev): -14.7241 -14.7188 -12.1356 -12.1086 -11.9800 -11.9600 -5.2956 -5.2798 -5.1265 -5.1237 -5.0996 -5.0906 -2.9645 -2.9586 -2.9461 -2.9354 -2.9305 -2.9138 -0.8730 -0.7294 0.0525 0.2954 1.0025 1.1093 1.3251 1.5548 3.3318 3.3446 3.6039 3.6321 3.8167 3.8223 4.2282 4.2681 4.4206 4.4402 4.8278 4.8372 9.3121 9.3427 9.8890 10.0821 10.5261 10.6074 11.0821 11.2821 k = 0.3120-0.0044-0.3164 ( 4188 PWs) bands (ev): -14.7141 -14.7090 -12.1435 -12.1167 -11.9847 -11.9646 -5.3326 -5.3150 -5.1265 -5.1240 -5.1029 -5.0948 -2.9651 -2.9584 -2.9465 -2.9358 -2.9295 -2.9132 -0.8572 -0.7228 0.1098 0.3514 1.0618 1.1359 1.3078 1.5625 3.3188 3.3307 3.6100 3.6381 3.8089 3.8147 4.2516 4.2910 4.4419 4.4654 4.8266 4.8336 9.2616 9.2873 9.8314 9.9924 10.4707 10.5439 11.0493 11.2545 k = 0.3220-0.0045-0.3266 ( 4188 PWs) bands (ev): -14.7044 -14.6993 -12.1509 -12.1246 -11.9892 -11.9692 -5.3691 -5.3505 -5.1264 -5.1242 -5.1052 -5.0974 -2.9655 -2.9582 -2.9470 -2.9362 -2.9285 -2.9126 -0.8422 -0.7165 0.1659 0.4047 1.1186 1.1575 1.2954 1.5757 3.3042 3.3153 3.6180 3.6461 3.8008 3.8070 4.2745 4.3123 4.4654 4.4935 4.8210 4.8257 9.1999 9.2461 9.7750 9.9050 10.4189 10.4836 11.0195 11.2291 k = 0.3321-0.0047-0.3368 ( 4182 PWs) bands (ev): -14.6949 -14.6900 -12.1580 -12.1321 -11.9936 -11.9739 -5.4044 -5.3854 -5.1264 -5.1244 -5.1068 -5.0991 -2.9657 -2.9579 -2.9474 -2.9366 -2.9273 -2.9119 -0.8281 -0.7107 0.2203 0.4547 1.1651 1.1789 1.2919 1.5941 3.2878 3.2985 3.6276 3.6557 3.7927 3.7992 4.2963 4.3318 4.4915 4.5246 4.8111 4.8139 9.1362 9.2097 9.7184 9.8213 10.3709 10.4271 10.9929 11.2062 k = 0.3422-0.0048-0.3470 ( 4186 PWs) bands (ev): -14.6857 -14.6810 -12.1645 -12.1393 -11.9979 -11.9785 -5.4384 -5.4193 -5.1263 -5.1247 -5.1080 -5.1004 -2.9658 -2.9577 -2.9479 -2.9371 -2.9262 -2.9114 -0.8147 -0.7054 0.2725 0.5007 1.1811 1.2117 1.3070 1.6174 3.2697 3.2802 3.6387 3.6669 3.7845 3.7914 4.3165 4.3491 4.5201 4.5584 4.7970 4.7992 9.0731 9.1750 9.6595 9.7433 10.3271 10.3749 10.9698 11.1855 k = 0.3522-0.0050-0.3572 ( 4190 PWs) bands (ev): -14.6769 -14.6723 -12.1706 -12.1462 -12.0020 -11.9830 -5.4708 -5.4521 -5.1262 -5.1249 -5.1088 -5.1013 -2.9657 -2.9575 -2.9484 -2.9376 -2.9252 -2.9109 -0.8021 -0.7006 0.3221 0.5422 1.1877 1.2289 1.3475 1.6448 3.2500 3.2605 3.6509 3.6794 3.7765 3.7839 4.3347 4.3643 4.5513 4.5941 4.7792 4.7822 9.0116 9.1411 9.5959 9.6739 10.2874 10.3274 10.9502 11.1671 k = 0.3623-0.0051-0.3674 ( 4182 PWs) bands (ev): -14.6685 -14.6641 -12.1762 -12.1527 -12.0060 -11.9875 -5.5015 -5.4834 -5.1261 -5.1250 -5.1093 -5.1019 -2.9655 -2.9572 -2.9488 -2.9381 -2.9240 -2.9104 -0.7902 -0.6962 0.3686 0.5788 1.1907 1.2369 1.4024 1.6760 3.2288 3.2394 3.6640 3.6930 3.7685 3.7766 4.3506 4.3771 4.5848 4.6310 4.7593 4.7630 8.9520 9.1073 9.5276 9.6133 10.2518 10.2851 10.9344 11.1508 k = 0.3724-0.0053-0.3776 ( 4180 PWs) bands (ev): -14.6604 -14.6562 -12.1814 -12.1589 -12.0097 -11.9919 -5.5304 -5.5130 -5.1261 -5.1251 -5.1096 -5.1025 -2.9651 -2.9570 -2.9493 -2.9387 -2.9229 -2.9100 -0.7790 -0.6924 0.4116 0.6102 1.1923 1.2427 1.4628 1.7101 3.2061 3.2168 3.6776 3.7074 3.7607 3.7699 4.3639 4.3874 4.6200 4.6667 4.7396 4.7425 8.8950 9.0729 9.4580 9.5589 10.2197 10.2485 10.9222 11.1365 k = 0.3824-0.0054-0.3878 ( 4174 PWs) bands (ev): -14.6528 -14.6489 -12.1860 -12.1646 -12.0132 -11.9962 -5.5573 -5.5409 -5.1259 -5.1252 -5.1098 -5.1029 -2.9645 -2.9567 -2.9498 -2.9393 -2.9218 -2.9096 -0.7685 -0.6892 0.4511 0.6364 1.1942 1.2482 1.5255 1.7467 3.1821 3.1930 3.6913 3.7224 3.7533 3.7641 4.3745 4.3951 4.6558 4.6891 4.7206 4.7338 8.8409 9.0372 9.3907 9.5078 10.1910 10.2177 10.9138 11.1239 k = 0.3925-0.0055-0.3980 ( 4178 PWs) bands (ev): -14.6457 -14.6420 -12.1901 -12.1700 -12.0164 -12.0003 -5.5823 -5.5669 -5.1259 -5.1253 -5.1099 -5.1033 -2.9639 -2.9565 -2.9502 -2.9399 -2.9208 -2.9094 -0.7587 -0.6864 0.4867 0.6576 1.1971 1.2535 1.5893 1.7852 3.1569 3.1678 3.7040 3.7375 3.7463 3.7602 4.3819 4.3998 4.6793 4.6839 4.7081 4.7594 8.7904 8.9997 9.3280 9.4590 10.1655 10.1923 10.9090 11.1128 k = 0.4026-0.0057-0.4082 ( 4176 PWs) bands (ev): -14.6391 -14.6357 -12.1937 -12.1750 -12.0194 -12.0043 -5.6051 -5.5909 -5.1258 -5.1253 -5.1098 -5.1036 -2.9631 -2.9563 -2.9507 -2.9407 -2.9197 -2.9092 -0.7495 -0.6842 0.5187 0.6740 1.2016 1.2585 1.6533 1.8250 3.1308 3.1416 3.7141 3.7391 3.7527 3.7607 4.3860 4.4011 4.6605 4.6722 4.7361 4.7944 8.7440 8.9599 9.2718 9.4119 10.1434 10.1713 10.9076 11.1028 k = 0.4126-0.0058-0.4184 ( 4178 PWs) bands (ev): -14.6331 -14.6300 -12.1968 -12.1797 -12.0220 -12.0081 -5.6259 -5.6129 -5.1257 -5.1254 -5.1097 -5.1040 -2.9622 -2.9561 -2.9512 -2.9415 -2.9187 -2.9091 -0.7409 -0.6826 0.5470 0.6861 1.2074 1.2631 1.7166 1.8656 3.1039 3.1145 3.7192 3.7329 3.7628 3.7713 4.3863 4.3986 4.6425 4.6537 4.7722 4.8294 8.7021 8.9176 9.2231 9.3666 10.1248 10.1538 10.9095 11.0936 k = 0.4227-0.0060-0.4287 ( 4182 PWs) bands (ev): -14.6276 -14.6248 -12.1994 -12.1839 -12.0243 -12.0117 -5.6444 -5.6327 -5.1257 -5.1254 -5.1095 -5.1043 -2.9612 -2.9559 -2.9516 -2.9423 -2.9178 -2.9092 -0.7330 -0.6815 0.5718 0.6944 1.2144 1.2672 1.7785 1.9061 3.0767 3.0868 3.7194 3.7271 3.7737 3.7862 4.3827 4.3924 4.6272 4.6372 4.8079 4.8624 8.6654 8.8734 9.1826 9.3234 10.1098 10.1392 10.9143 11.0848 k = 0.4327-0.0061-0.4389 ( 4184 PWs) bands (ev): -14.6227 -14.6202 -12.2015 -12.1878 -12.0262 -12.0150 -5.6607 -5.6504 -5.1257 -5.1254 -5.1093 -5.1046 -2.9601 -2.9558 -2.9521 -2.9433 -2.9168 -2.9092 -0.7257 -0.6809 0.5936 0.6996 1.2221 1.2706 1.8380 1.9456 3.0497 3.0591 3.7171 3.7219 3.7870 3.8011 4.3753 4.3829 4.6155 4.6237 4.8419 4.8926 8.6343 8.8282 9.1500 9.2826 10.0980 10.1267 10.9217 11.0760 k = 0.4428-0.0063-0.4491 ( 4186 PWs) bands (ev): -14.6184 -14.6163 -12.2032 -12.1913 -12.0278 -12.0181 -5.6746 -5.6658 -5.1256 -5.1254 -5.1091 -5.1050 -2.9589 -2.9555 -2.9525 -2.9443 -2.9159 -2.9094 -0.7189 -0.6809 0.6125 0.7020 1.2301 1.2731 1.8941 1.9830 3.0234 3.0318 3.7141 3.7173 3.8009 3.8151 4.3647 4.3711 4.6071 4.6135 4.8735 4.9191 8.6093 8.7833 9.1250 9.2446 10.0891 10.1161 10.9311 11.0670 k = 0.4529-0.0064-0.4593 ( 4194 PWs) bands (ev): -14.6148 -14.6130 -12.2043 -12.1944 -12.0290 -12.0208 -5.6863 -5.6789 -5.1256 -5.1254 -5.1088 -5.1053 -2.9578 -2.9553 -2.9529 -2.9454 -2.9151 -2.9097 -0.7127 -0.6814 0.6289 0.7021 1.2382 1.2748 1.9456 2.0170 2.9987 3.0060 3.7112 3.7134 3.8145 3.8278 4.3522 4.3582 4.6015 4.6063 4.9020 4.9414 8.5907 8.7402 9.1069 9.2099 10.0829 10.1069 10.9422 11.0575 k = 0.4629-0.0065-0.4695 ( 4190 PWs) bands (ev): -14.6117 -14.6103 -12.2050 -12.1971 -12.0298 -12.0233 -5.6955 -5.6897 -5.1256 -5.1254 -5.1084 -5.1056 -2.9566 -2.9549 -2.9533 -2.9465 -2.9143 -2.9099 -0.7071 -0.6825 0.6432 0.7003 1.2459 1.2754 1.9912 2.0462 2.9766 2.9825 3.7086 3.7101 3.8271 3.8387 4.3397 4.3452 4.5981 4.6014 4.9268 4.9591 8.5789 8.7002 9.0953 9.1790 10.0790 10.0990 10.9544 11.0473 k = 0.4730-0.0067-0.4797 ( 4182 PWs) bands (ev): -14.6094 -14.6084 -12.2053 -12.1995 -12.0302 -12.0254 -5.7024 -5.6982 -5.1255 -5.1254 -5.1080 -5.1059 -2.9556 -2.9542 -2.9536 -2.9477 -2.9134 -2.9103 -0.7020 -0.6841 0.6555 0.6969 1.2530 1.2749 2.0295 2.0689 2.9584 2.9628 3.7065 3.7076 3.8381 3.8471 4.3289 4.3335 4.5962 4.5984 4.9474 4.9717 8.5740 8.6645 9.0898 9.1521 10.0771 10.0924 10.9675 11.0364 k = 0.4831-0.0068-0.4899 ( 4178 PWs) bands (ev): -14.6077 -14.6071 -12.2051 -12.2014 -12.0301 -12.0271 -5.7069 -5.7042 -5.1255 -5.1254 -5.1076 -5.1063 -2.9551 -2.9540 -2.9532 -2.9489 -2.9127 -2.9107 -0.6975 -0.6863 0.6663 0.6921 1.2594 1.2732 2.0591 2.0835 2.9451 2.9479 3.7051 3.7057 3.8467 3.8527 4.3209 4.3242 4.5952 4.5965 4.9634 4.9789 8.5762 8.6338 9.0900 9.1296 10.0770 10.0868 10.9809 11.0246 k = 0.4931-0.0070-0.5001 ( 4176 PWs) bands (ev): -14.6067 -14.6065 -12.2045 -12.2030 -12.0297 -12.0285 -5.7089 -5.7079 -5.1255 -5.1254 -5.1072 -5.1066 -2.9547 -2.9543 -2.9519 -2.9502 -2.9120 -2.9112 -0.6935 -0.6890 0.6755 0.6860 1.2648 1.2704 2.0788 2.0887 2.9379 2.9390 3.7044 3.7047 3.8524 3.8550 4.3169 4.3183 4.5950 4.5955 4.9743 4.9807 8.5854 8.6090 9.0956 9.1119 10.0783 10.0824 10.9943 11.0122 k = 0.5069 0.4860-0.0139 ( 4176 PWs) bands (ev): -14.6067 -14.6065 -12.2045 -12.2030 -12.0297 -12.0285 -5.7089 -5.7079 -5.1255 -5.1254 -5.1072 -5.1066 -2.9547 -2.9543 -2.9519 -2.9502 -2.9120 -2.9112 -0.6935 -0.6890 0.6755 0.6860 1.2648 1.2704 2.0788 2.0886 2.9379 2.9390 3.7044 3.7047 3.8525 3.8550 4.3169 4.3183 4.5950 4.5955 4.9744 4.9807 8.5854 8.6090 9.0956 9.1119 10.0783 10.0824 10.9943 11.0122 k = 0.5000 0.4930-0.0139 ( 4178 PWs) bands (ev): -14.6064 -14.6064 -12.2038 -12.2038 -12.0292 -12.0292 -5.7090 -5.7090 -5.1254 -5.1254 -5.1069 -5.1069 -2.9545 -2.9545 -2.9511 -2.9511 -2.9116 -2.9116 -0.6911 -0.6911 0.6810 0.6810 1.2679 1.2679 2.0862 2.0862 2.9368 2.9368 3.7044 3.7044 3.8545 3.8545 4.3165 4.3165 4.5951 4.5951 4.9788 4.9788 8.5956 8.5956 9.1026 9.1026 10.0801 10.0801 11.0034 11.0034 k = 0.5000 0.4930-0.0139 ( 4178 PWs) bands (ev): -14.6064 -14.6064 -12.2038 -12.2038 -12.0292 -12.0292 -5.7090 -5.7090 -5.1254 -5.1254 -5.1069 -5.1069 -2.9545 -2.9545 -2.9511 -2.9511 -2.9116 -2.9116 -0.6911 -0.6911 0.6810 0.6810 1.2679 1.2679 2.0862 2.0862 2.9368 2.9368 3.7044 3.7044 3.8545 3.8545 4.3165 4.3165 4.5951 4.5951 4.9788 4.9788 8.5956 8.5956 9.1026 9.1026 10.0801 10.0801 11.0034 11.0034 k = 0.5002 0.4932 0.0004 ( 4178 PWs) bands (ev): -14.6063 -14.6060 -12.2040 -12.2037 -12.0298 -12.0291 -5.7111 -5.7109 -5.1260 -5.1248 -5.1074 -5.1063 -2.9552 -2.9537 -2.9512 -2.9506 -2.9117 -2.9113 -0.6909 -0.6840 0.6799 0.6839 1.2675 1.2682 2.0839 2.0880 2.9351 2.9354 3.7016 3.7045 3.8560 3.8563 4.3164 4.3173 4.5950 4.5954 4.9764 4.9806 8.5927 8.5956 9.0906 9.1129 10.0664 10.0930 10.9899 11.0150 k = 0.5004 0.4934 0.0147 ( 4177 PWs) bands (ev): -14.6055 -14.6050 -12.2041 -12.2036 -12.0309 -12.0296 -5.7173 -5.7169 -5.1263 -5.1240 -5.1076 -5.1054 -2.9558 -2.9529 -2.9511 -2.9498 -2.9118 -2.9109 -0.6834 -0.6695 0.6805 0.6884 1.2671 1.2685 2.0811 2.0893 2.9302 2.9308 3.6962 3.7021 3.8607 3.8612 4.3167 4.3187 4.5951 4.5959 4.9734 4.9818 8.5868 8.5925 9.0771 9.1214 10.0522 10.1049 10.9743 11.0250 k = 0.5006 0.4936 0.0290 ( 4181 PWs) bands (ev): -14.6042 -14.6034 -12.2042 -12.2035 -12.0326 -12.0306 -5.7276 -5.7268 -5.1265 -5.1232 -5.1078 -5.1045 -2.9561 -2.9521 -2.9508 -2.9487 -2.9117 -2.9105 -0.6687 -0.6477 0.6828 0.6947 1.2666 1.2687 2.0778 2.0901 2.9223 2.9232 3.6884 3.6972 3.8685 3.8693 4.3173 4.3205 4.5953 4.5967 4.9698 4.9828 8.5779 8.5866 9.0623 9.1278 10.0378 10.1155 10.9564 11.0332 k = 0.5008 0.4938 0.0433 ( 4188 PWs) bands (ev): -14.6024 -14.6012 -12.2043 -12.2034 -12.0348 -12.0321 -5.7416 -5.7405 -5.1265 -5.1222 -5.1078 -5.1034 -2.9564 -2.9512 -2.9502 -2.9473 -2.9116 -2.9099 -0.6470 -0.6188 0.6867 0.7028 1.2661 1.2688 2.0741 2.0905 2.9117 2.9128 3.6782 3.6900 3.8792 3.8804 4.3175 4.3223 4.5958 4.5976 4.9661 4.9836 8.5661 8.5779 9.0462 9.1319 10.0232 10.1242 10.9359 11.0392 k = 0.5010 0.4940 0.0576 ( 4192 PWs) bands (ev): -14.5999 -14.5985 -12.2045 -12.2033 -12.0374 -12.0342 -5.7592 -5.7576 -5.1263 -5.1213 -5.1076 -5.1022 -2.9563 -2.9501 -2.9495 -2.9457 -2.9113 -2.9093 -0.6186 -0.5830 0.6922 0.7126 1.2655 1.2689 2.0701 2.0904 2.8985 2.8999 3.6660 3.6808 3.8925 3.8942 4.3169 4.3236 4.5965 4.5987 4.9623 4.9848 8.5516 8.5665 9.0290 9.1335 10.0087 10.1307 10.9124 11.0423 k = 0.5012 0.4942 0.0719 ( 4190 PWs) bands (ev): -14.5969 -14.5952 -12.2046 -12.2032 -12.0405 -12.0367 -5.7802 -5.7781 -5.1259 -5.1202 -5.1073 -5.1009 -2.9561 -2.9489 -2.9485 -2.9440 -2.9110 -2.9087 -0.5840 -0.5407 0.6992 0.7242 1.2650 1.2689 2.0657 2.0899 2.8832 2.8848 3.6520 3.6700 3.9082 3.9103 4.3149 4.3238 4.5974 4.6001 4.9590 4.9867 8.5344 8.5526 9.0107 9.1323 9.9942 10.1342 10.8860 11.0412 k = 0.5014 0.4944 0.0862 ( 4188 PWs) bands (ev): -14.5934 -14.5914 -12.2048 -12.2031 -12.0441 -12.0398 -5.8041 -5.8014 -5.1252 -5.1192 -5.1069 -5.0995 -2.9556 -2.9476 -2.9474 -2.9421 -2.9105 -2.9079 -0.5434 -0.4922 0.7077 0.7374 1.2644 1.2689 2.0611 2.0892 2.8661 2.8679 3.6365 3.6576 3.9259 3.9285 4.3109 4.3224 4.5986 4.6016 4.9565 4.9896 8.5148 8.5364 8.9914 9.1282 9.9797 10.1340 10.8569 11.0339 k = 0.5016 0.4946 0.1005 ( 4193 PWs) bands (ev): -14.5894 -14.5871 -12.2050 -12.2030 -12.0481 -12.0433 -5.8307 -5.8274 -5.1245 -5.1181 -5.1065 -5.0981 -2.9550 -2.9463 -2.9461 -2.9401 -2.9100 -2.9072 -0.4974 -0.4380 0.7175 0.7524 1.2639 1.2687 2.0564 2.0882 2.8476 2.8495 3.6197 3.6441 3.9453 3.9483 4.3046 4.3188 4.5999 4.6034 4.9553 4.9940 8.4929 8.5181 8.9710 9.1211 9.9651 10.1291 10.8256 11.0178 k = 0.5018 0.4948 0.1148 ( 4190 PWs) bands (ev): -14.5849 -14.5824 -12.2052 -12.2030 -12.0525 -12.0473 -5.8596 -5.8556 -5.1235 -5.1170 -5.1059 -5.0968 -2.9542 -2.9447 -2.9447 -2.9381 -2.9094 -2.9064 -0.4465 -0.3784 0.7286 0.7690 1.2634 1.2685 2.0516 2.0870 2.8278 2.8299 3.6019 3.6296 3.9661 3.9696 4.2958 4.3126 4.6015 4.6055 4.9557 4.9999 8.4689 8.4978 8.9497 9.1108 9.9499 10.1184 10.7931 10.9909 k = 0.5020 0.4950 0.1291 ( 4186 PWs) bands (ev): -14.5799 -14.5772 -12.2054 -12.2030 -12.0573 -12.0517 -5.8905 -5.8858 -5.1224 -5.1158 -5.1053 -5.0955 -2.9532 -2.9431 -2.9431 -2.9360 -2.9088 -2.9055 -0.3913 -0.3141 0.7409 0.7872 1.2629 1.2682 2.0470 2.0859 2.8073 2.8094 3.5832 3.6142 3.9879 3.9918 4.2844 4.3036 4.6034 4.6078 4.9578 5.0076 8.4430 8.4759 8.9273 9.0973 9.9337 10.1007 10.7607 10.9527 k = 0.5022 0.4952 0.1434 ( 4194 PWs) bands (ev): -14.5746 -14.5717 -12.2057 -12.2029 -12.0623 -12.0564 -5.9229 -5.9175 -5.1213 -5.1147 -5.1047 -5.0942 -2.9521 -2.9414 -2.9414 -2.9339 -2.9081 -2.9048 -0.3322 -0.2456 0.7542 0.8069 1.2625 1.2679 2.0427 2.0849 2.7861 2.7884 3.5637 3.5978 4.0104 4.0147 4.2705 4.2920 4.6056 4.6103 4.9619 5.0170 8.4153 8.4524 8.9040 9.0806 9.9157 10.0746 10.7298 10.9047 k = 0.5024 0.4954 0.1577 ( 4194 PWs) bands (ev): -14.5688 -14.5658 -12.2060 -12.2030 -12.0677 -12.0615 -5.9566 -5.9505 -5.1200 -5.1135 -5.1040 -5.0930 -2.9508 -2.9397 -2.9395 -2.9317 -2.9074 -2.9039 -0.2700 -0.1734 0.7683 0.8281 1.2623 1.2675 2.0388 2.0842 2.7646 2.7670 3.5433 3.5804 4.0334 4.0380 4.2548 4.2778 4.6080 4.6132 4.9680 5.0280 8.3862 8.4276 8.8798 9.0608 9.8949 10.0394 10.7020 10.8501 k = 0.5026 0.4956 0.1720 ( 4190 PWs) bands (ev): -14.5628 -14.5595 -12.2064 -12.2030 -12.0732 -12.0670 -5.9910 -5.9844 -5.1186 -5.1123 -5.1033 -5.0919 -2.9494 -2.9379 -2.9376 -2.9295 -2.9066 -2.9031 -0.2052 -0.0982 0.7833 0.8507 1.2622 1.2670 2.0356 2.0840 2.7431 2.7456 3.5222 3.5618 4.0565 4.0614 4.2377 4.2616 4.6107 4.6163 4.9758 5.0404 8.3558 8.4018 8.8546 9.0380 9.8702 9.9947 10.6782 10.7927 k = 0.5028 0.4958 0.1863 ( 4185 PWs) bands (ev): -14.5564 -14.5530 -12.2068 -12.2032 -12.0789 -12.0726 -6.0261 -6.0189 -5.1172 -5.1111 -5.1026 -5.0908 -2.9478 -2.9361 -2.9355 -2.9272 -2.9058 -2.9024 -0.1386 -0.0206 0.7987 0.8745 1.2622 1.2665 2.0333 2.0845 2.7217 2.7242 3.5000 3.5416 4.0795 4.0847 4.2201 4.2440 4.6138 4.6197 4.9851 5.0539 8.3241 8.3750 8.8284 9.0123 9.8403 9.9408 10.6589 10.7357 k = 0.5030 0.4960 0.2006 ( 4179 PWs) bands (ev): -14.5498 -14.5463 -12.2073 -12.2034 -12.0848 -12.0785 -6.0613 -6.0536 -5.1157 -5.1099 -5.1018 -5.0898 -2.9462 -2.9343 -2.9333 -2.9249 -2.9051 -2.9016 -0.0707 0.0587 0.8145 0.8994 1.2626 1.2659 2.0321 2.0859 2.7005 2.7032 3.4766 3.5196 4.1021 4.1076 4.2029 4.2258 4.6172 4.6234 4.9956 5.0682 8.2915 8.3476 8.8012 8.9838 9.8040 9.8787 10.6441 10.6823 k = 0.5032 0.4962 0.2149 ( 4183 PWs) bands (ev): -14.5430 -14.5394 -12.2079 -12.2036 -12.0907 -12.0846 -6.0964 -6.0883 -5.1142 -5.1087 -5.1011 -5.0888 -2.9446 -2.9326 -2.9311 -2.9226 -2.9043 -2.9009 -0.0022 0.1392 0.8304 0.9253 1.2632 1.2653 2.0323 2.0884 2.6798 2.6826 3.4516 3.4952 4.1238 4.1296 4.1874 4.2082 4.6209 4.6274 5.0070 5.0829 8.2581 8.3196 8.7729 8.9527 9.7605 9.8099 10.6333 10.6347 k = 0.5034 0.4964 0.2292 ( 4183 PWs) bands (ev): -14.5360 -14.5324 -12.2086 -12.2040 -12.0967 -12.0907 -6.1312 -6.1227 -5.1127 -5.1075 -5.1003 -5.0880 -2.9429 -2.9308 -2.9288 -2.9204 -2.9036 -2.9002 0.0663 0.2199 0.8461 0.9519 1.2641 1.2646 2.0342 2.0924 2.6597 2.6626 3.4249 3.4681 4.1437 4.1489 4.1759 4.1929 4.6250 4.6317 5.0189 5.0977 8.2240 8.2913 8.7435 8.9188 9.7096 9.7363 10.5945 10.6257 k = 0.5036 0.4966 0.2435 ( 4184 PWs) bands (ev): -14.5290 -14.5253 -12.2094 -12.2044 -12.1025 -12.0969 -6.1653 -6.1566 -5.1111 -5.1064 -5.0996 -5.0872 -2.9411 -2.9292 -2.9265 -2.9181 -2.9028 -2.8996 0.1341 0.3004 0.8615 0.9791 1.2640 1.2654 2.0381 2.0980 2.6403 2.6433 3.3961 3.4379 4.1549 4.1567 4.1800 4.1857 4.6294 4.6364 5.0311 5.1122 8.1893 8.2628 8.7129 8.8822 9.6519 9.6596 10.5623 10.6207 k = 0.5038 0.4968 0.2578 ( 4183 PWs) bands (ev): -14.5219 -14.5182 -12.2103 -12.2050 -12.1083 -12.1030 -6.1985 -6.1898 -5.1096 -5.1053 -5.0988 -5.0865 -2.9394 -2.9276 -2.9241 -2.9159 -2.9021 -2.8989 0.2007 0.3798 0.8764 1.0066 1.2634 1.2671 2.0443 2.1056 2.6218 2.6248 3.3649 3.4044 4.1502 4.1541 4.1958 4.1973 4.6341 4.6413 5.0431 5.1261 8.1543 8.2343 8.6810 8.8429 9.5817 9.5888 10.5380 10.6176 k = 0.5040 0.4970 0.2721 ( 4189 PWs) bands (ev): -14.5149 -14.5112 -12.2113 -12.2057 -12.1139 -12.1090 -6.2307 -6.2219 -5.1081 -5.1042 -5.0980 -5.0858 -2.9377 -2.9261 -2.9218 -2.9139 -2.9014 -2.8984 0.2655 0.4574 0.8904 1.0340 1.2629 1.2692 2.0530 2.1153 2.6041 2.6073 3.3312 3.3675 4.1470 4.1473 4.2127 4.2158 4.6392 4.6464 5.0547 5.1391 8.1189 8.2057 8.6478 8.8008 9.5043 9.5220 10.5208 10.6159 k = 0.5042 0.4972 0.2864 ( 4186 PWs) bands (ev): -14.5079 -14.5043 -12.2125 -12.2065 -12.1192 -12.1148 -6.2616 -6.2528 -5.1067 -5.1032 -5.0972 -5.0852 -2.9359 -2.9247 -2.9194 -2.9118 -2.9006 -2.8978 0.3279 0.5324 0.9037 1.0612 1.2625 1.2718 2.0645 2.1274 2.5874 2.5907 3.2948 3.3273 4.1424 4.1482 4.2300 4.2335 4.6446 4.6518 5.0657 5.1509 8.0835 8.1773 8.6133 8.7558 9.4291 9.4539 10.5098 10.6150 k = 0.5044 0.4974 0.3006 ( 4190 PWs) bands (ev): -14.5011 -14.4975 -12.2137 -12.2075 -12.1242 -12.1204 -6.2910 -6.2824 -5.1053 -5.1022 -5.0964 -5.0847 -2.9342 -2.9234 -2.9171 -2.9100 -2.8999 -2.8973 0.3876 0.6040 0.9160 1.0877 1.2623 1.2747 2.0789 2.1420 2.5717 2.5752 3.2558 3.2840 4.1414 4.1533 4.2467 4.2501 4.6502 4.6574 5.0758 5.1613 8.0480 8.1490 8.5774 8.7079 9.3573 9.3864 10.5037 10.6147 k = 0.5046 0.4976 0.3149 ( 4190 PWs) bands (ev): -14.4944 -14.4910 -12.2151 -12.2087 -12.1289 -12.1257 -6.3188 -6.3104 -5.1040 -5.1013 -5.0955 -5.0843 -2.9325 -2.9222 -2.9149 -2.9082 -2.8992 -2.8968 0.4442 0.6712 0.9278 1.1130 1.2624 1.2781 2.0965 2.1592 2.5571 2.5608 3.2144 3.2379 4.1446 4.1623 4.2623 4.2654 4.6560 4.6630 5.0850 5.1700 8.0128 8.1209 8.5405 8.6573 9.2902 9.3216 10.5017 10.6147 k = 0.5048 0.4978 0.3292 ( 4184 PWs) bands (ev): -14.4880 -14.4847 -12.2166 -12.2101 -12.1332 -12.1306 -6.3447 -6.3367 -5.1028 -5.1004 -5.0946 -5.0839 -2.9309 -2.9211 -2.9127 -2.9066 -2.8984 -2.8964 0.4972 0.7328 0.9396 1.1367 1.2631 1.2818 2.1171 2.1791 2.5437 2.5475 3.1707 3.1896 4.1519 4.1750 4.2768 4.2795 4.6620 4.6688 5.0930 5.1768 7.9781 8.0928 8.5029 8.6046 9.2287 9.2608 10.5028 10.6146 k = 0.5050 0.4980 0.3435 ( 4184 PWs) bands (ev): -14.4819 -14.4788 -12.2181 -12.2116 -12.1371 -12.1350 -6.3688 -6.3612 -5.1017 -5.0997 -5.0936 -5.0835 -2.9293 -2.9201 -2.9106 -2.9051 -2.8976 -2.8960 0.5466 0.7869 0.9526 1.1581 1.2647 1.2857 2.1409 2.2016 2.5314 2.5355 3.1252 3.1394 4.1632 4.1908 4.2901 4.2921 4.6680 4.6745 5.0999 5.1816 7.9442 8.0646 8.4650 8.5507 9.1733 9.2052 10.5063 10.6144 k = 0.5053 0.4982 0.3578 ( 4184 PWs) bands (ev): -14.4762 -14.4733 -12.2197 -12.2132 -12.1406 -12.1390 -6.3909 -6.3838 -5.1007 -5.0990 -5.0927 -5.0833 -2.9278 -2.9193 -2.9087 -2.9039 -2.8968 -2.8956 0.5922 0.8309 0.9692 1.1763 1.2678 1.2900 2.1676 2.2267 2.5203 2.5247 3.0783 3.0879 4.1779 4.2090 4.3022 4.3035 4.6740 4.6800 5.1055 5.1842 7.9116 8.0362 8.4277 8.4969 9.1245 9.1554 10.5116 10.6140 k = 0.5055 0.4984 0.3721 ( 4193 PWs) bands (ev): -14.4710 -14.4683 -12.2213 -12.2150 -12.1437 -12.1425 -6.4108 -6.4043 -5.0999 -5.0984 -5.0917 -5.0832 -2.9263 -2.9186 -2.9069 -2.9029 -2.8960 -2.8952 0.6339 0.8619 0.9916 1.1905 1.2729 1.2944 2.1970 2.2541 2.5104 2.5152 3.0304 3.0357 4.1956 4.2289 4.3131 4.3135 4.6798 4.6854 5.1099 5.1846 7.8808 8.0074 8.3917 8.4448 9.0821 9.1114 10.5181 10.6131 k = 0.5057 0.4986 0.3864 ( 4190 PWs) bands (ev): -14.4662 -14.4637 -12.2228 -12.2169 -12.1463 -12.1455 -6.4286 -6.4226 -5.0991 -5.0979 -5.0908 -5.0830 -2.9250 -2.9180 -2.9052 -2.9020 -2.8953 -2.8949 0.6717 0.8801 1.0197 1.2001 1.2803 1.2991 2.2288 2.2837 2.5018 2.5071 2.9821 2.9832 4.2153 4.2497 4.3224 4.3229 4.6853 4.6904 5.1133 5.1828 7.8525 7.9780 8.3579 8.3961 9.0461 9.0733 10.5255 10.6117 k = 0.5059 0.4988 0.4007 ( 4192 PWs) bands (ev): -14.4619 -14.4597 -12.2241 -12.2187 -12.1485 -12.1480 -6.4440 -6.4388 -5.0984 -5.0974 -5.0898 -5.0830 -2.9237 -2.9176 -2.9038 -2.9013 -2.8946 -2.8946 0.7056 0.8885 1.0501 1.2054 1.2893 1.3040 2.2625 2.3149 2.4944 2.5003 2.9312 2.9338 4.2362 4.2703 4.3301 4.3317 4.6904 4.6949 5.1158 5.1790 7.8276 7.9480 8.3270 8.3524 9.0161 9.0406 10.5334 10.6098 k = 0.5061 0.4990 0.4150 ( 4197 PWs) bands (ev): -14.4581 -14.4563 -12.2253 -12.2205 -12.1503 -12.1500 -6.4571 -6.4526 -5.0979 -5.0971 -5.0890 -5.0831 -2.9226 -2.9173 -2.9026 -2.9008 -2.8943 -2.8940 0.7359 0.8906 1.0794 1.2071 1.2990 1.3089 2.2977 2.3473 2.4884 2.4950 2.8802 2.8862 4.2572 4.2894 4.3371 4.3394 4.6950 4.6989 5.1177 5.1735 7.8069 7.9180 8.2997 8.3149 8.9916 9.0131 10.5415 10.6073 k = 0.5063 0.4992 0.4293 ( 4199 PWs) bands (ev): -14.4550 -14.4535 -12.2262 -12.2222 -12.1518 -12.1516 -6.4678 -6.4640 -5.0974 -5.0968 -5.0881 -5.0833 -2.9215 -2.9172 -2.9015 -2.9003 -2.8940 -2.8936 0.7626 0.8884 1.1056 1.2061 1.3079 1.3137 2.3336 2.3799 2.4840 2.4915 2.8313 2.8400 4.2769 4.3058 4.3436 4.3464 4.6990 4.7022 5.1192 5.1665 7.7911 7.8886 8.2766 8.2845 8.9725 8.9905 10.5498 10.6042 k = 0.5065 0.4994 0.4436 ( 4199 PWs) bands (ev): -14.4525 -14.4513 -12.2269 -12.2237 -12.1529 -12.1528 -6.4760 -6.4731 -5.0970 -5.0966 -5.0873 -5.0836 -2.9206 -2.9172 -2.9007 -2.9000 -2.8937 -2.8932 0.7859 0.8829 1.1279 1.2029 1.3154 1.3180 2.3688 2.4110 2.4818 2.4900 2.7856 2.7962 4.2943 4.3179 4.3503 4.3527 4.7023 4.7048 5.1208 5.1587 7.7810 7.8609 8.2581 8.2614 8.9581 8.9724 10.5578 10.6005 k = 0.5067 0.4996 0.4579 ( 4205 PWs) bands (ev): -14.4507 -14.4498 -12.2272 -12.2249 -12.1537 -12.1537 -6.4818 -6.4797 -5.0967 -5.0965 -5.0866 -5.0839 -2.9197 -2.9173 -2.9002 -2.8998 -2.8934 -2.8931 0.8062 0.8747 1.1461 1.1977 1.3207 1.3216 2.4013 2.4364 2.4837 2.4911 2.7455 2.7566 4.3084 4.3252 4.3568 4.3582 4.7049 4.7067 5.1229 5.1504 7.7772 7.8362 8.2445 8.2454 8.9484 8.9587 10.5657 10.5962 k = 0.5069 0.4998 0.4722 ( 4207 PWs) bands (ev): -14.4495 -14.4490 -12.2272 -12.2258 -12.1541 -12.1541 -6.4850 -6.4838 -5.0965 -5.0965 -5.0860 -5.0844 -2.9190 -2.9176 -2.8998 -2.8998 -2.8933 -2.8930 0.8234 0.8639 1.1606 1.1905 1.3237 1.3238 2.4275 2.4496 2.4924 2.4956 2.7150 2.7241 4.3185 4.3281 4.3620 4.3625 4.7066 4.7076 5.1257 5.1423 7.7799 7.8157 8.2361 8.2362 8.9431 8.9493 10.5731 10.5913 k = 0.5069 0.4998 0.4722 ( 4207 PWs) bands (ev): -14.4495 -14.4490 -12.2272 -12.2258 -12.1541 -12.1541 -6.4850 -6.4838 -5.0965 -5.0965 -5.0860 -5.0844 -2.9190 -2.9176 -2.8998 -2.8998 -2.8933 -2.8930 0.8234 0.8639 1.1606 1.1905 1.3237 1.3238 2.4275 2.4496 2.4924 2.4956 2.7150 2.7241 4.3185 4.3281 4.3620 4.3625 4.7066 4.7076 5.1257 5.1423 7.7799 7.8157 8.2361 8.2362 8.9431 8.9493 10.5731 10.5913 k = 0.5034 0.4964 0.4792 ( 4195 PWs) bands (ev): -14.4490 -14.4488 -12.2271 -12.2264 -12.1543 -12.1543 -6.4860 -6.4854 -5.0964 -5.0964 -5.0855 -5.0847 -2.9185 -2.9178 -2.8997 -2.8997 -2.8931 -2.8929 0.8346 0.8548 1.1693 1.1842 1.3246 1.3246 2.4405 2.4513 2.4994 2.5000 2.7021 2.7074 4.3234 4.3282 4.3644 4.3644 4.7073 4.7079 5.1286 5.1369 7.7855 7.8035 8.2330 8.2330 8.9418 8.9449 10.5782 10.5872 k = 0.5000 0.4930 0.4862 ( 4188 PWs) bands (ev): -14.4488 -14.4488 -12.2268 -12.2268 -12.1543 -12.1543 -6.4862 -6.4862 -5.0963 -5.0963 -5.0850 -5.0850 -2.9181 -2.9181 -2.8996 -2.8996 -2.8930 -2.8930 0.8451 0.8451 1.1771 1.1771 1.3249 1.3249 2.4482 2.4482 2.5021 2.5021 2.6995 2.6995 4.3266 4.3266 4.3652 4.3652 4.7078 4.7078 5.1323 5.1323 7.7934 7.7934 8.2319 8.2319 8.9424 8.9424 10.5829 10.5829 k = 0.5000-0.0071-0.0070 ( 4170 PWs) bands (ev): -14.7673 -14.7673 -12.1527 -12.1527 -11.8859 -11.8859 -5.1387 -5.1387 -5.1258 -5.1258 -4.9260 -4.9260 -2.9726 -2.9726 -2.9415 -2.9415 -2.9239 -2.9239 -0.9469 -0.9469 -0.5548 -0.5548 0.7808 0.7808 2.1555 2.1555 3.2127 3.2127 3.6345 3.6345 4.0362 4.0362 4.1819 4.1819 4.2410 4.2410 5.0050 5.0050 8.9415 8.9415 9.4965 9.4965 11.2154 11.2154 11.7070 11.7070 k = 0.5003 0.0030 0.0030 ( 4172 PWs) bands (ev): -14.7671 -14.7669 -12.1530 -12.1524 -11.8863 -11.8862 -5.1401 -5.1376 -5.1259 -5.1258 -4.9297 -4.9262 -2.9726 -2.9724 -2.9416 -2.9416 -2.9240 -2.9237 -0.9475 -0.9419 -0.5534 -0.5525 0.7800 0.7813 2.1527 2.1597 3.2114 3.2114 3.6337 3.6342 4.0365 4.0367 4.1825 4.1826 4.2416 4.2420 5.0044 5.0046 8.9403 8.9443 9.4939 9.4962 11.2074 11.2202 11.6999 11.7071 k = 0.5006 0.0131 0.0129 ( 4179 PWs) bands (ev): -14.7663 -14.7659 -12.1534 -12.1522 -11.8872 -11.8871 -5.1419 -5.1368 -5.1260 -5.1259 -4.9373 -4.9303 -2.9725 -2.9720 -2.9417 -2.9416 -2.9241 -2.9235 -0.9438 -0.9327 -0.5482 -0.5465 0.7789 0.7816 2.1513 2.1653 3.2074 3.2076 3.6316 3.6327 4.0377 4.0381 4.1843 4.1846 4.2436 4.2444 5.0026 5.0031 8.9408 8.9487 9.4885 9.4931 11.1966 11.2219 11.6858 11.7005 k = 0.5008 0.0231 0.0228 ( 4178 PWs) bands (ev): -14.7649 -14.7644 -12.1539 -12.1520 -11.8888 -11.8887 -5.1441 -5.1362 -5.1261 -5.1258 -4.9486 -4.9380 -2.9722 -2.9714 -2.9418 -2.9417 -2.9241 -2.9232 -0.9357 -0.9192 -0.5393 -0.5369 0.7776 0.7817 2.1513 2.1722 3.2010 3.2012 3.6282 3.6298 4.0398 4.0404 4.1875 4.1880 4.2471 4.2483 4.9998 5.0005 8.9430 8.9545 9.4804 9.4870 11.1830 11.2202 11.6648 11.6872 k = 0.5011 0.0332 0.0327 ( 4178 PWs) bands (ev): -14.7630 -14.7623 -12.1543 -12.1519 -11.8910 -11.8908 -5.1469 -5.1360 -5.1263 -5.1258 -4.9635 -4.9491 -2.9716 -2.9707 -2.9419 -2.9418 -2.9240 -2.9228 -0.9236 -0.9016 -0.5267 -0.5236 0.7761 0.7817 2.1526 2.1804 3.1922 3.1925 3.6236 3.6256 4.0427 4.0434 4.1921 4.1929 4.2520 4.2536 4.9959 4.9968 8.9469 8.9615 9.4698 9.4782 11.1667 11.2148 11.6369 11.6676 k = 0.5014 0.0432 0.0426 ( 4176 PWs) bands (ev): -14.7605 -14.7596 -12.1549 -12.1519 -11.8938 -11.8936 -5.1507 -5.1363 -5.1266 -5.1258 -4.9817 -4.9631 -2.9710 -2.9697 -2.9420 -2.9419 -2.9238 -2.9224 -0.9073 -0.8800 -0.5104 -0.5067 0.7744 0.7815 2.1552 2.1897 3.1810 3.1814 3.6176 3.6200 4.0463 4.0472 4.1982 4.1993 4.2583 4.2603 4.9908 4.9920 8.9525 8.9696 9.4568 9.4665 11.1479 11.2056 11.6023 11.6420 k = 0.5017 0.0533 0.0526 ( 4183 PWs) bands (ev): -14.7574 -14.7564 -12.1555 -12.1519 -11.8972 -11.8969 -5.1557 -5.1376 -5.1269 -5.1258 -5.0026 -4.9796 -2.9702 -2.9687 -2.9423 -2.9421 -2.9236 -2.9220 -0.8873 -0.8547 -0.4904 -0.4863 0.7727 0.7814 2.1589 2.2002 3.1677 3.1681 3.6101 3.6129 4.0507 4.0517 4.2059 4.2075 4.2658 4.2682 4.9846 4.9860 8.9597 8.9784 9.4416 9.4521 11.1267 11.1923 11.5615 11.6110 k = 0.5020 0.0634 0.0625 ( 4185 PWs) bands (ev): -14.7538 -14.7526 -12.1561 -12.1519 -11.9012 -11.9008 -5.1627 -5.1405 -5.1271 -5.1257 -5.0253 -4.9978 -2.9692 -2.9674 -2.9425 -2.9423 -2.9233 -2.9215 -0.8635 -0.8258 -0.4669 -0.4624 0.7709 0.7815 2.1638 2.2116 3.1524 3.1528 3.6011 3.6041 4.0557 4.0569 4.2153 4.2174 4.2745 4.2772 4.9771 4.9788 8.9686 8.9877 9.4247 9.4352 11.1031 11.1743 11.5146 11.5751 k = 0.5022 0.0734 0.0724 ( 4184 PWs) bands (ev): -14.7496 -14.7483 -12.1568 -12.1521 -11.9057 -11.9053 -5.1724 -5.1465 -5.1272 -5.1256 -5.0482 -5.0164 -2.9682 -2.9660 -2.9427 -2.9425 -2.9229 -2.9210 -0.8363 -0.7935 -0.4398 -0.4353 0.7693 0.7817 2.1697 2.2239 3.1352 3.1357 3.5905 3.5938 4.0613 4.0627 4.2264 4.2291 4.2843 4.2873 4.9684 4.9704 8.9789 8.9970 9.4064 9.4158 11.0771 11.1511 11.4623 11.5351 k = 0.5025 0.0835 0.0823 ( 4181 PWs) bands (ev): -14.7450 -14.7434 -12.1576 -12.1523 -11.9108 -11.9103 -5.1858 -5.1580 -5.1271 -5.1254 -5.0687 -5.0343 -2.9670 -2.9645 -2.9429 -2.9427 -2.9224 -2.9204 -0.8058 -0.7582 -0.4093 -0.4049 0.7678 0.7823 2.1765 2.2369 3.1164 3.1170 3.5784 3.5819 4.0675 4.0691 4.2394 4.2427 4.2950 4.2983 4.9583 4.9609 8.9907 9.0056 9.3872 9.3941 11.0487 11.1223 11.4051 11.4918 k = 0.5028 0.0935 0.0923 ( 4181 PWs) bands (ev): -14.7398 -14.7380 -12.1584 -12.1526 -11.9164 -11.9158 -5.2041 -5.1776 -5.1268 -5.1252 -5.0840 -5.0501 -2.9657 -2.9629 -2.9431 -2.9429 -2.9219 -2.9198 -0.7723 -0.7200 -0.3755 -0.3715 0.7667 0.7834 2.1841 2.2505 3.0961 3.0967 3.5647 3.5686 4.0742 4.0759 4.2540 4.2581 4.3066 4.3102 4.9470 4.9500 9.0036 9.0129 9.3679 9.3704 11.0176 11.0870 11.3440 11.4461 k = 0.5031 0.1036 0.1022 ( 4178 PWs) bands (ev): -14.7341 -14.7322 -12.1593 -12.1529 -11.9224 -11.9218 -5.2279 -5.2055 -5.1264 -5.1249 -5.0934 -5.0629 -2.9643 -2.9612 -2.9432 -2.9431 -2.9214 -2.9192 -0.7361 -0.6792 -0.3386 -0.3351 0.7661 0.7851 2.1923 2.2646 3.0745 3.0752 3.5497 3.5538 4.0814 4.0832 4.2703 4.2751 4.3189 4.3228 4.9344 4.9380 9.0174 9.0178 9.3450 9.3493 10.9834 11.0447 11.2800 11.3990 k = 0.5034 0.1137 0.1121 ( 4179 PWs) bands (ev): -14.7279 -14.7259 -12.1603 -12.1533 -11.9289 -11.9282 -5.2569 -5.2398 -5.1260 -5.1245 -5.0987 -5.0727 -2.9628 -2.9594 -2.9434 -2.9432 -2.9208 -2.9186 -0.6973 -0.6359 -0.2987 -0.2961 0.7659 0.7874 2.2011 2.2789 3.0518 3.0525 3.5333 3.5378 4.0891 4.0910 4.2881 4.2935 4.3318 4.3360 4.9204 4.9249 9.0193 9.0317 9.3183 9.3326 10.9451 10.9948 11.2148 11.3514 k = 0.5036 0.1237 0.1220 ( 4184 PWs) bands (ev): -14.7213 -14.7191 -12.1613 -12.1539 -11.9358 -11.9351 -5.2904 -5.2783 -5.1255 -5.1242 -5.1016 -5.0800 -2.9613 -2.9576 -2.9435 -2.9434 -2.9202 -2.9180 -0.6561 -0.5905 -0.2561 -0.2545 0.7665 0.7906 2.2103 2.2933 3.0281 3.0288 3.5157 3.5207 4.0971 4.0991 4.3072 4.3131 4.3452 4.3497 4.9052 4.9108 9.0160 9.0460 9.2909 9.3188 10.9012 10.9373 11.1506 11.3037 k = 0.5039 0.1338 0.1319 ( 4183 PWs) bands (ev): -14.7142 -14.7119 -12.1624 -12.1545 -11.9431 -11.9423 -5.3276 -5.3197 -5.1250 -5.1237 -5.1032 -5.0852 -2.9597 -2.9557 -2.9436 -2.9435 -2.9195 -2.9173 -0.6129 -0.5430 -0.2109 -0.2106 0.7678 0.7948 2.2197 2.3077 3.0036 3.0043 3.4973 3.5030 4.1055 4.1076 4.3272 4.3334 4.3591 4.3639 4.8889 4.8958 9.0070 9.0591 9.2639 9.3088 10.8496 10.8721 11.0900 11.2562 k = 0.5042 0.1439 0.1419 ( 4182 PWs) bands (ev): -14.7067 -14.7043 -12.1636 -12.1551 -11.9508 -11.9499 -5.3678 -5.3632 -5.1244 -5.1232 -5.1041 -5.0889 -2.9580 -2.9538 -2.9437 -2.9434 -2.9188 -2.9166 -0.5677 -0.4936 -0.1647 -0.1635 0.7700 0.7999 2.2292 2.3219 2.9785 2.9792 3.4781 3.4847 4.1143 4.1165 4.3478 4.3539 4.3734 4.3785 4.8716 4.8804 8.9918 9.0692 9.2391 9.3030 10.7885 10.8000 11.0358 11.2089 k = 0.5045 0.1539 0.1518 ( 4184 PWs) bands (ev): -14.6989 -14.6963 -12.1648 -12.1559 -11.9588 -11.9578 -5.4101 -5.4083 -5.1238 -5.1226 -5.1045 -5.0916 -2.9563 -2.9518 -2.9437 -2.9432 -2.9180 -2.9159 -0.5207 -0.4426 -0.1169 -0.1142 0.7733 0.8063 2.2388 2.3356 2.9528 2.9536 3.4585 3.4662 4.1233 4.1256 4.3683 4.3739 4.3880 4.3935 4.8537 4.8649 8.9705 9.0729 9.2198 9.3010 10.7174 10.7215 10.9891 11.1617 k = 0.5048 0.1640 0.1617 ( 4188 PWs) bands (ev): -14.6906 -14.6879 -12.1661 -12.1568 -11.9670 -11.9659 -5.4546 -5.4541 -5.1231 -5.1219 -5.1046 -5.0935 -2.9546 -2.9499 -2.9437 -2.9430 -2.9173 -2.9152 -0.4723 -0.3900 -0.0675 -0.0633 0.7776 0.8138 2.2481 2.3487 2.9268 2.9275 3.4387 3.4478 4.1326 4.1350 4.3882 4.3925 4.4030 4.4088 4.8356 4.8499 8.9438 9.0662 9.2099 9.3021 10.6372 10.6376 10.9496 11.1142 k = 0.5050 0.1740 0.1716 ( 4192 PWs) bands (ev): -14.6821 -14.6792 -12.1675 -12.1578 -11.9755 -11.9743 -5.5017 -5.4994 -5.1225 -5.1212 -5.1046 -5.0949 -2.9528 -2.9480 -2.9435 -2.9426 -2.9165 -2.9145 -0.4225 -0.3359 -0.0168 -0.0110 0.7831 0.8227 2.2572 2.3609 2.9006 2.9013 3.4190 3.4298 4.1422 4.1446 4.4065 4.4090 4.4180 4.4243 4.8179 4.8364 8.9126 9.0478 9.2107 9.3051 10.5492 10.5499 10.9161 11.0663 k = 0.5053 0.1841 0.1815 ( 4189 PWs) bands (ev): -14.6732 -14.6702 -12.1690 -12.1589 -11.9842 -11.9829 -5.5494 -5.5456 -5.1217 -5.1204 -5.1043 -5.0958 -2.9509 -2.9463 -2.9430 -2.9421 -2.9157 -2.9138 -0.3716 -0.2806 0.0350 0.0422 0.7899 0.8330 2.2658 2.3722 2.8743 2.8750 3.3996 3.4125 4.1519 4.1544 4.4228 4.4228 4.4323 4.4394 4.8018 4.8253 8.8778 9.0205 9.2191 9.3089 10.4570 10.4572 10.8875 11.0181 k = 0.5056 0.1942 0.1915 ( 4185 PWs) bands (ev): -14.6641 -14.6610 -12.1705 -12.1601 -11.9930 -11.9917 -5.5975 -5.5924 -5.1208 -5.1195 -5.1039 -5.0964 -2.9491 -2.9451 -2.9419 -2.9415 -2.9149 -2.9130 -0.3197 -0.2241 0.0876 0.0960 0.7981 0.8446 2.2739 2.3822 2.8480 2.8487 3.3808 3.3962 4.1618 4.1644 4.4325 4.4363 4.4459 4.4535 4.7882 4.8178 8.8402 8.9879 9.2313 9.3126 10.3605 10.3618 10.8628 10.9697 k = 0.5059 0.2042 0.2014 ( 4189 PWs) bands (ev): -14.6547 -14.6515 -12.1722 -12.1614 -12.0019 -12.0005 -5.6456 -5.6396 -5.1200 -5.1186 -5.1035 -5.0967 -2.9472 -2.9445 -2.9407 -2.9401 -2.9140 -2.9123 -0.2671 -0.1667 0.1409 0.1502 0.8077 0.8577 2.2812 2.3909 2.8219 2.8225 3.3628 3.3811 4.1718 4.1745 4.4362 4.4453 4.4595 4.4666 4.7789 4.8152 8.8003 8.9521 9.2446 9.3155 10.2609 10.2644 10.8414 10.9213 k = 0.5062 0.2143 0.2113 ( 4195 PWs) bands (ev): -14.6451 -14.6419 -12.1739 -12.1628 -12.0110 -12.0095 -5.6936 -5.6868 -5.1191 -5.1177 -5.1031 -5.0968 -2.9454 -2.9440 -2.9399 -2.9382 -2.9132 -2.9115 -0.2139 -0.1083 0.1947 0.2043 0.8189 0.8722 2.2876 2.3979 2.7961 2.7966 3.3459 3.3674 4.1819 4.1846 4.4329 4.4476 4.4733 4.4796 4.7749 4.8181 8.7586 8.9143 9.2575 9.3169 10.1592 10.1655 10.8230 10.8733 k = 0.5064 0.2243 0.2212 ( 4199 PWs) bands (ev): -14.6354 -14.6321 -12.1757 -12.1643 -12.0200 -12.0184 -5.7414 -5.7339 -5.1183 -5.1168 -5.1025 -5.0967 -2.9436 -2.9435 -2.9389 -2.9361 -2.9124 -2.9107 -0.1604 -0.0493 0.2487 0.2580 0.8316 0.8882 2.2932 2.4033 2.7707 2.7711 3.3301 3.3551 4.1920 4.1948 4.4230 4.4421 4.4870 4.4929 4.7772 4.8266 8.7154 8.8753 9.2686 9.3165 10.0561 10.0660 10.8071 10.8262 k = 0.5067 0.2344 0.2312 ( 4203 PWs) bands (ev): -14.6255 -14.6221 -12.1776 -12.1660 -12.0290 -12.0273 -5.7887 -5.7806 -5.1173 -5.1157 -5.1020 -5.0965 -2.9431 -2.9417 -2.9377 -2.9340 -2.9115 -2.9099 -0.1068 0.0102 0.3028 0.3111 0.8458 0.9056 2.2976 2.4069 2.7458 2.7460 3.3156 3.3444 4.2021 4.2049 4.4070 4.4291 4.5005 4.5062 4.7855 4.8400 8.6711 8.8355 9.2768 9.3139 9.9521 9.9667 10.7806 10.7933 k = 0.5070 0.2445 0.2411 ( 4201 PWs) bands (ev): -14.6155 -14.6121 -12.1795 -12.1678 -12.0380 -12.0362 -5.8353 -5.8269 -5.1162 -5.1147 -5.1014 -5.0962 -2.9426 -2.9398 -2.9364 -2.9318 -2.9107 -2.9091 -0.0533 0.0700 0.3569 0.3632 0.8617 0.9243 2.3010 2.4087 2.7215 2.7216 3.3024 3.3351 4.2122 4.2149 4.3864 4.4100 4.5139 4.5195 4.7989 4.8575 8.6258 8.7950 9.2807 9.3090 9.8478 9.8687 10.7371 10.7811 k = 0.5073 0.2545 0.2510 ( 4197 PWs) bands (ev): -14.6055 -14.6020 -12.1816 -12.1697 -12.0468 -12.0450 -5.8812 -5.8725 -5.1151 -5.1136 -5.1008 -5.0957 -2.9419 -2.9380 -2.9349 -2.9296 -2.9098 -2.9082 -0.0001 0.1298 0.4109 0.4142 0.8792 0.9441 2.3033 2.4087 2.6979 2.6979 3.2904 3.3270 4.2221 4.2247 4.3624 4.3864 4.5269 4.5325 4.8160 4.8778 8.5798 8.7541 9.2789 9.3016 9.7438 9.7734 10.6962 10.7702 k = 0.5076 0.2646 0.2609 ( 4199 PWs) bands (ev): -14.5954 -14.5919 -12.1837 -12.1717 -12.0555 -12.0536 -5.9262 -5.9172 -5.1140 -5.1125 -5.1001 -5.0952 -2.9412 -2.9363 -2.9334 -2.9274 -2.9089 -2.9074 0.0525 0.1895 0.4638 0.4646 0.8982 0.9651 2.3045 2.4071 2.6750 2.6752 3.2795 3.3197 4.2319 4.2342 4.3366 4.3598 4.5396 4.5453 4.8357 4.9002 8.5331 8.7128 9.2691 9.2917 9.6404 9.6829 10.6585 10.7602 k = 0.5078 0.2746 0.2708 ( 4198 PWs) bands (ev): -14.5854 -14.5819 -12.1859 -12.1739 -12.0640 -12.0621 -5.9701 -5.9610 -5.1129 -5.1114 -5.0995 -5.0946 -2.9404 -2.9346 -2.9317 -2.9252 -2.9081 -2.9065 0.1044 0.2487 0.5119 0.5180 0.9187 0.9869 2.3046 2.4040 2.6530 2.6534 3.2693 3.3127 4.2414 4.2431 4.3105 4.3317 4.5520 4.5578 4.8569 4.9236 8.4860 8.6711 9.2487 9.2793 9.5384 9.5999 10.6247 10.7505 k = 0.5081 0.2847 0.2808 ( 4202 PWs) bands (ev): -14.5754 -14.5719 -12.1882 -12.1762 -12.0723 -12.0703 -6.0129 -6.0037 -5.1117 -5.1103 -5.0989 -5.0939 -2.9396 -2.9330 -2.9299 -2.9231 -2.9073 -2.9057 0.1553 0.3071 0.5583 0.5709 0.9406 1.0095 2.3039 2.3996 2.6319 2.6327 3.2594 3.3053 4.2501 4.2504 4.2864 4.3036 4.5641 4.5698 4.8789 4.9475 8.4385 8.6291 9.2146 9.2639 9.4386 9.5276 10.5951 10.7409 k = 0.5084 0.2948 0.2907 ( 4207 PWs) bands (ev): -14.5655 -14.5620 -12.1906 -12.1786 -12.0802 -12.0783 -6.0543 -6.0452 -5.1105 -5.1092 -5.0983 -5.0932 -2.9387 -2.9314 -2.9280 -2.9210 -2.9064 -2.9048 0.2051 0.3644 0.6032 0.6232 0.9637 1.0326 2.3024 2.3942 2.6120 2.6130 3.2494 3.2969 4.2476 4.2576 4.2730 4.2778 4.5758 4.5816 4.9011 4.9713 8.3908 8.5867 9.1651 9.2438 9.3434 9.4681 10.5700 10.7312 k = 0.5087 0.3048 0.3006 ( 4205 PWs) bands (ev): -14.5558 -14.5524 -12.1930 -12.1812 -12.0879 -12.0859 -6.0944 -6.0853 -5.1093 -5.1082 -5.0977 -5.0925 -2.9376 -2.9298 -2.9261 -2.9189 -2.9056 -2.9040 0.2536 0.4202 0.6464 0.6748 0.9879 1.0559 2.3004 2.3882 2.5933 2.5946 3.2385 3.2865 4.2308 4.2468 4.2717 4.2762 4.5871 4.5929 4.9230 4.9947 8.3430 8.5438 9.1021 9.2067 9.2658 9.4201 10.5496 10.7212 k = 0.5090 0.3149 0.3105 ( 4202 PWs) bands (ev): -14.5463 -14.5429 -12.1955 -12.1839 -12.0952 -12.0932 -6.1329 -6.1240 -5.1080 -5.1071 -5.0971 -5.0917 -2.9365 -2.9283 -2.9241 -2.9169 -2.9048 -2.9031 0.3008 0.4741 0.6881 0.7256 1.0128 1.0793 2.2980 2.3819 2.5758 2.5775 3.2263 3.2736 4.2133 4.2250 4.2789 4.2832 4.5980 4.6038 4.9445 5.0172 8.2953 8.5004 9.0299 9.1311 9.2279 9.3798 10.5337 10.7110 k = 0.5093 0.3249 0.3205 ( 4205 PWs) bands (ev): -14.5370 -14.5336 -12.1980 -12.1867 -12.1021 -12.1002 -6.1699 -6.1612 -5.1068 -5.1061 -5.0965 -5.0909 -2.9354 -2.9270 -2.9221 -2.9150 -2.9040 -2.9022 0.3464 0.5258 0.7284 0.7753 1.0383 1.1025 2.2957 2.3756 2.5597 2.5617 3.2120 3.2573 4.1992 4.2058 4.2867 4.2907 4.6085 4.6143 4.9650 5.0387 8.2479 8.4562 8.9533 9.0436 9.2038 9.3436 10.5221 10.7006 k = 0.5095 0.3350 0.3304 ( 4199 PWs) bands (ev): -14.5279 -14.5247 -12.2006 -12.1897 -12.1086 -12.1068 -6.2051 -6.1966 -5.1055 -5.1051 -5.0959 -5.0900 -2.9342 -2.9256 -2.9201 -2.9131 -2.9031 -2.9013 0.3905 0.5748 0.7674 0.8238 1.0641 1.1252 2.2936 2.3696 2.5450 2.5473 3.1950 3.2372 4.1895 4.1907 4.2942 4.2979 4.6186 4.6243 4.9846 5.0588 8.2009 8.4112 8.8758 8.9567 9.1815 9.3091 10.5144 10.6902 k = 0.5098 0.3451 0.3403 ( 4197 PWs) bands (ev): -14.5192 -14.5160 -12.2032 -12.1927 -12.1146 -12.1129 -6.2386 -6.2304 -5.1043 -5.1042 -5.0953 -5.0892 -2.9329 -2.9243 -2.9181 -2.9113 -2.9023 -2.9005 0.4330 0.6208 0.8052 0.8708 1.0899 1.1472 2.2920 2.3644 2.5317 2.5344 3.1750 3.2131 4.1802 4.1846 4.3014 4.3047 4.6282 4.6339 5.0030 5.0773 8.1547 8.3653 8.7999 8.8727 9.1595 9.2751 10.5101 10.6800 k = 0.5101 0.3551 0.3502 ( 4199 PWs) bands (ev): -14.5109 -14.5078 -12.2059 -12.1958 -12.1202 -12.1187 -6.2701 -6.2623 -5.1034 -5.1032 -5.0947 -5.0884 -2.9317 -2.9232 -2.9161 -2.9097 -2.9015 -2.8996 0.4738 0.6633 0.8419 0.9160 1.1156 1.1683 2.2913 2.3602 2.5199 2.5230 3.1517 3.1849 4.1746 4.1845 4.3081 4.3111 4.6375 4.6430 5.0201 5.0941 8.1094 8.3184 8.7269 8.7925 9.1375 9.2414 10.5086 10.6700 k = 0.5104 0.3652 0.3601 ( 4195 PWs) bands (ev): -14.5029 -14.4999 -12.2085 -12.1989 -12.1253 -12.1240 -6.2998 -6.2923 -5.1025 -5.1020 -5.0940 -5.0876 -2.9304 -2.9221 -2.9141 -2.9081 -2.9006 -2.8988 0.5129 0.7021 0.8775 0.9590 1.1407 1.1883 2.2916 2.3573 2.5096 2.5131 3.1251 3.1530 4.1738 4.1889 4.3144 4.3169 4.6462 4.6517 5.0359 5.1091 8.0654 8.2705 8.6582 8.7166 9.1156 9.2079 10.5095 10.6605 k = 0.5107 0.3753 0.3701 ( 4195 PWs) bands (ev): -14.4953 -14.4925 -12.2110 -12.2021 -12.1300 -12.1288 -6.3274 -6.3203 -5.1017 -5.1010 -5.0934 -5.0869 -2.9292 -2.9212 -2.9123 -2.9067 -2.8998 -2.8980 0.5503 0.7371 0.9119 0.9995 1.1651 1.2071 2.2934 2.3561 2.5008 2.5048 3.0953 3.1177 4.1776 4.1973 4.3202 4.3223 4.6545 4.6598 5.0502 5.1221 8.0231 8.2218 8.5943 8.6454 9.0940 9.1750 10.5123 10.6516 k = 0.5109 0.3853 0.3800 ( 4191 PWs) bands (ev): -14.4882 -14.4856 -12.2135 -12.2052 -12.1342 -12.1332 -6.3530 -6.3464 -5.1010 -5.1001 -5.0927 -5.0862 -2.9279 -2.9203 -2.9105 -2.9053 -2.8989 -2.8972 0.5858 0.7680 0.9449 1.0371 1.1886 1.2246 2.2967 2.3567 2.4935 2.4979 3.0628 3.0798 4.1854 4.2089 4.3256 4.3271 4.6623 4.6673 5.0631 5.1331 7.9827 8.1728 8.5357 8.5792 9.0730 9.1431 10.5163 10.6433 k = 0.5112 0.3954 0.3899 ( 4193 PWs) bands (ev): -14.4817 -14.4792 -12.2159 -12.2082 -12.1379 -12.1371 -6.3765 -6.3703 -5.1003 -5.0992 -5.0919 -5.0856 -2.9267 -2.9196 -2.9088 -2.9042 -2.8981 -2.8965 0.6195 0.7949 0.9764 1.0715 1.2110 1.2408 2.3019 2.3593 2.4876 2.4925 3.0279 3.0397 4.1966 4.2230 4.3305 4.3314 4.6695 4.6743 5.0745 5.1420 7.9448 8.1240 8.4825 8.5182 9.0528 9.1127 10.5214 10.6357 k = 0.5115 0.4054 0.3998 ( 4192 PWs) bands (ev): -14.4756 -14.4733 -12.2181 -12.2112 -12.1412 -12.1406 -6.3977 -6.3920 -5.0997 -5.0985 -5.0912 -5.0850 -2.9256 -2.9190 -2.9072 -2.9032 -2.8973 -2.8958 0.6513 0.8178 1.0060 1.1023 1.2319 1.2555 2.3091 2.3641 2.4831 2.4885 2.9914 2.9983 4.2105 4.2387 4.3350 4.3352 4.6762 4.6808 5.0846 5.1489 7.9098 8.0761 8.4348 8.4629 9.0336 9.0841 10.5270 10.6288 k = 0.5118 0.4155 0.4098 ( 4193 PWs) bands (ev): -14.4701 -14.4680 -12.2202 -12.2139 -12.1442 -12.1437 -6.4168 -6.4116 -5.0991 -5.0979 -5.0904 -5.0846 -2.9245 -2.9184 -2.9057 -2.9023 -2.8965 -2.8952 0.6810 0.8368 1.0338 1.1290 1.2513 1.2690 2.3184 2.3712 2.4798 2.4857 2.9538 2.9563 4.2261 4.2553 4.3385 4.3392 4.6824 4.6865 5.0932 5.1538 7.8780 8.0300 8.3922 8.4133 9.0157 9.0576 10.5330 10.6226 k = 0.5121 0.4256 0.4197 ( 4195 PWs) bands (ev): -14.4652 -14.4633 -12.2220 -12.2165 -12.1467 -12.1464 -6.4336 -6.4289 -5.0986 -5.0974 -5.0897 -5.0843 -2.9235 -2.9180 -2.9044 -2.9015 -2.8958 -2.8946 0.7087 0.8517 1.0593 1.1513 1.2688 1.2812 2.3299 2.3804 2.4777 2.4841 2.9144 2.9159 4.2427 4.2720 4.3416 4.3430 4.6879 4.6917 5.1007 5.1567 7.8499 7.9866 8.3548 8.3696 8.9993 9.0336 10.5392 10.6169 k = 0.5123 0.4356 0.4296 ( 4193 PWs) bands (ev): -14.4610 -14.4593 -12.2236 -12.2188 -12.1488 -12.1486 -6.4481 -6.4439 -5.0981 -5.0970 -5.0889 -5.0840 -2.9225 -2.9177 -2.9032 -2.9009 -2.8951 -2.8941 0.7341 0.8629 1.0826 1.1690 1.2842 1.2922 2.3434 2.3917 2.4766 2.4836 2.8734 2.8782 4.2594 4.2877 4.3444 4.3466 4.6928 4.6962 5.1070 5.1578 7.8259 7.9465 8.3224 8.3320 8.9846 9.0123 10.5453 10.6118 k = 0.5126 0.4457 0.4395 ( 4197 PWs) bands (ev): -14.4573 -14.4559 -12.2250 -12.2209 -12.1506 -12.1505 -6.4602 -6.4566 -5.0977 -5.0968 -5.0882 -5.0838 -2.9216 -2.9174 -2.9022 -2.9004 -2.8946 -2.8937 0.7572 0.8702 1.1035 1.1820 1.2973 1.3020 2.3589 2.4047 2.4765 2.4841 2.8340 2.8416 4.2753 4.3018 4.3473 4.3500 4.6970 4.7000 5.1122 5.1572 7.8065 7.9104 8.2949 8.3005 8.9718 8.9938 10.5513 10.6071 k = 0.5129 0.4557 0.4494 ( 4199 PWs) bands (ev): -14.4544 -14.4531 -12.2260 -12.2226 -12.1520 -12.1519 -6.4700 -6.4670 -5.0973 -5.0966 -5.0876 -5.0838 -2.9208 -2.9173 -2.9013 -2.9001 -2.8941 -2.8934 0.7778 0.8738 1.1218 1.1904 1.3079 1.3103 2.3759 2.4186 2.4776 2.4855 2.7972 2.8068 4.2896 4.3133 4.3505 4.3534 4.7005 4.7030 5.1166 5.1551 7.7919 7.8789 8.2725 8.2752 8.9610 8.9782 10.5570 10.6028 k = 0.5132 0.4658 0.4594 ( 4203 PWs) bands (ev): -14.4521 -14.4511 -12.2268 -12.2240 -12.1531 -12.1530 -6.4774 -6.4750 -5.0970 -5.0965 -5.0870 -5.0839 -2.9201 -2.9173 -2.9007 -2.8999 -2.8937 -2.8932 0.7958 0.8739 1.1375 1.1944 1.3159 1.3169 2.3938 2.4321 2.4802 2.4879 2.7640 2.7748 4.3018 4.3214 4.3543 4.3567 4.7033 4.7053 5.1202 5.1518 7.7825 7.8524 8.2551 8.2561 8.9526 8.9655 10.5626 10.5988 k = 0.5135 0.4759 0.4693 ( 4199 PWs) bands (ev): -14.4504 -14.4497 -12.2272 -12.2251 -12.1538 -12.1538 -6.4824 -6.4806 -5.0967 -5.0964 -5.0864 -5.0840 -2.9195 -2.9174 -2.9001 -2.8997 -2.8934 -2.8930 0.8110 0.8706 1.1505 1.1943 1.3212 1.3214 2.4115 2.4431 2.4852 2.4912 2.7359 2.7467 4.3115 4.3262 4.3585 4.3598 4.7053 4.7069 5.1232 5.1474 7.7784 7.8313 8.2430 8.2431 8.9466 8.9559 10.5679 10.5950 k = 0.5137 0.4859 0.4792 ( 4207 PWs) bands (ev): -14.4495 -14.4490 -12.2272 -12.2258 -12.1541 -12.1541 -6.4850 -6.4838 -5.0965 -5.0965 -5.0860 -5.0844 -2.9190 -2.9176 -2.8998 -2.8998 -2.8933 -2.8930 0.8235 0.8639 1.1606 1.1905 1.3237 1.3238 2.4275 2.4496 2.4924 2.4956 2.7150 2.7241 4.3185 4.3281 4.3620 4.3624 4.7066 4.7076 5.1257 5.1423 7.7799 7.8157 8.2361 8.2362 8.9431 8.9493 10.5731 10.5913 Writing output data file TlIO3.save init_run : 2.01s CPU 11.98s WALL ( 1 calls) electrons : 375.92s CPU 381.72s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.31s CPU 1.97s WALL ( 1 calls) Called by electrons: c_bands : 375.85s CPU 381.23s WALL ( 1 calls) v_of_rho : 0.14s CPU 1.03s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.14s CPU 0.63s WALL ( 1 calls) newd : 0.29s CPU 0.45s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.20s WALL ( 290 calls) cegterg : 354.05s CPU 356.72s WALL ( 558 calls) Called by sum_band: Called by *egterg: h_psi : 146.62s CPU 151.54s WALL ( 9344 calls) s_psi : 10.48s CPU 10.87s WALL ( 9344 calls) g_psi : 0.51s CPU 0.53s WALL ( 8496 calls) cdiaghg : 136.98s CPU 135.53s WALL ( 8786 calls) cegterg:over : 35.91s CPU 33.54s WALL ( 8496 calls) cegterg:upda : 7.00s CPU 9.47s WALL ( 8496 calls) cegterg:last : 6.46s CPU 7.12s WALL ( 1614 calls) Called by h_psi: h_psi:vloc : 119.61s CPU 123.61s WALL ( 9344 calls) h_psi:vnl : 26.84s CPU 27.47s WALL ( 9344 calls) add_vuspsi : 6.56s CPU 9.24s WALL ( 9344 calls) General routines calbec : 20.25s CPU 18.14s WALL ( 9344 calls) fft : 0.19s CPU 1.40s WALL ( 19 calls) ffts : 0.04s CPU 0.49s WALL ( 4 calls) fftw : 113.30s CPU 115.93s WALL ( 879296 calls) interpolate : 0.05s CPU 0.50s WALL ( 4 calls) davcio : 0.03s CPU 1.18s WALL ( 580 calls) Parallel routines fft_scatter : 79.60s CPU 81.81s WALL ( 879319 calls) PWSCF : 6m58.58s CPU 8m 6.29s WALL This run was terminated on: 4: 3:41 11Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=