Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:21: 7 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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: ./As.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 11 8 2 144 94 16 Max 12 9 3 148 102 21 Sum 409 317 107 5229 3505 677 Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 7.8065 a.u. unit-cell volume = 290.5898 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 20.0000 Ry charge density cutoff = 104.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.806458 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.585425 celldm(5)= 0.585425 celldm(6)= 0.585425 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.585425 0.810727 0.000000 ) a(3) = ( 0.585425 0.299364 0.753431 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.722099 -0.490097 ) b(2) = ( 0.000000 1.233461 -0.490097 ) b(3) = ( 0.000000 0.000000 1.327261 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) 2 Sym. Ops., with inversion, 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 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 364 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 2) = ( 0.0098039 -0.0070794 -0.0048049), wk = 0.0027473 k( 3) = ( 0.0196078 -0.0141588 -0.0096097), wk = 0.0027473 k( 4) = ( 0.0294118 -0.0212382 -0.0144146), wk = 0.0027473 k( 5) = ( 0.0392157 -0.0283176 -0.0192195), wk = 0.0027473 k( 6) = ( 0.0490196 -0.0353970 -0.0240243), wk = 0.0027473 k( 7) = ( 0.0588235 -0.0424764 -0.0288292), wk = 0.0027473 k( 8) = ( 0.0686275 -0.0495558 -0.0336341), wk = 0.0027473 k( 9) = ( 0.0784314 -0.0566352 -0.0384389), wk = 0.0027473 k( 10) = ( 0.0882353 -0.0637146 -0.0432438), wk = 0.0027473 k( 11) = ( 0.0980392 -0.0707940 -0.0480487), wk = 0.0027473 k( 12) = ( 0.1078431 -0.0778734 -0.0528536), wk = 0.0027473 k( 13) = ( 0.1176471 -0.0849528 -0.0576584), wk = 0.0027473 k( 14) = ( 0.1274510 -0.0920322 -0.0624633), wk = 0.0027473 k( 15) = ( 0.1372549 -0.0991116 -0.0672682), wk = 0.0027473 k( 16) = ( 0.1470588 -0.1061910 -0.0720730), wk = 0.0027473 k( 17) = ( 0.1568627 -0.1132704 -0.0768779), wk = 0.0027473 k( 18) = ( 0.1666667 -0.1203498 -0.0816828), wk = 0.0027473 k( 19) = ( 0.1764706 -0.1274292 -0.0864876), wk = 0.0027473 k( 20) = ( 0.1862745 -0.1345086 -0.0912925), wk = 0.0027473 k( 21) = ( 0.1960784 -0.1415880 -0.0960974), wk = 0.0027473 k( 22) = ( 0.2058823 -0.1486674 -0.1009022), wk = 0.0027473 k( 23) = ( 0.2156863 -0.1557468 -0.1057071), wk = 0.0027473 k( 24) = ( 0.2254902 -0.1628262 -0.1105120), wk = 0.0027473 k( 25) = ( 0.2352941 -0.1699056 -0.1153168), wk = 0.0027473 k( 26) = ( 0.2450980 -0.1769850 -0.1201217), wk = 0.0027473 k( 27) = ( 0.2549020 -0.1840644 -0.1249266), wk = 0.0027473 k( 28) = ( 0.2647059 -0.1911438 -0.1297315), wk = 0.0027473 k( 29) = ( 0.2745098 -0.1982232 -0.1345363), wk = 0.0027473 k( 30) = ( 0.2843137 -0.2053026 -0.1393412), wk = 0.0027473 k( 31) = ( 0.2941177 -0.2123820 -0.1441461), wk = 0.0027473 k( 32) = ( 0.3039216 -0.2194614 -0.1489509), wk = 0.0027473 k( 33) = ( 0.3137255 -0.2265408 -0.1537558), wk = 0.0027473 k( 34) = ( 0.3235294 -0.2336202 -0.1585607), wk = 0.0027473 k( 35) = ( 0.3333333 -0.2406996 -0.1633655), wk = 0.0027473 k( 36) = ( 0.3431373 -0.2477789 -0.1681704), wk = 0.0027473 k( 37) = ( 0.3529412 -0.2548584 -0.1729753), wk = 0.0027473 k( 38) = ( 0.3627451 -0.2619378 -0.1777801), wk = 0.0027473 k( 39) = ( 0.3725490 -0.2690171 -0.1825850), wk = 0.0027473 k( 40) = ( 0.3823529 -0.2760965 -0.1873899), wk = 0.0027473 k( 41) = ( 0.3921569 -0.2831759 -0.1921947), wk = 0.0027473 k( 42) = ( 0.4019608 -0.2902553 -0.1969996), wk = 0.0027473 k( 43) = ( 0.4117647 -0.2973347 -0.2018045), wk = 0.0027473 k( 44) = ( 0.4215686 -0.3044141 -0.2066094), wk = 0.0027473 k( 45) = ( 0.4313726 -0.3114935 -0.2114142), wk = 0.0027473 k( 46) = ( 0.4411765 -0.3185729 -0.2162191), wk = 0.0027473 k( 47) = ( 0.4509804 -0.3256523 -0.2210240), wk = 0.0027473 k( 48) = ( 0.4607843 -0.3327317 -0.2258288), wk = 0.0027473 k( 49) = ( 0.4705882 -0.3398111 -0.2306337), wk = 0.0027473 k( 50) = ( 0.4803922 -0.3468905 -0.2354386), wk = 0.0027473 k( 51) = ( 0.4901961 -0.3539699 -0.2402434), wk = 0.0027473 k( 52) = ( 0.5000000 -0.3610493 -0.2450483), wk = 0.0027473 k( 53) = ( 0.5000000 -0.3610493 -0.2450483), wk = 0.0027473 k( 54) = ( 0.5000000 -0.3537648 -0.2557812), wk = 0.0027473 k( 55) = ( 0.5000000 -0.3464803 -0.2665141), wk = 0.0027473 k( 56) = ( 0.5000000 -0.3391958 -0.2772469), wk = 0.0027473 k( 57) = ( 0.5000000 -0.3319112 -0.2879798), wk = 0.0027473 k( 58) = ( 0.5000000 -0.3246267 -0.2987127), wk = 0.0027473 k( 59) = ( 0.5000000 -0.3173422 -0.3094455), wk = 0.0027473 k( 60) = ( 0.5000000 -0.3100577 -0.3201784), wk = 0.0027473 k( 61) = ( 0.5000000 -0.3027731 -0.3309113), wk = 0.0027473 k( 62) = ( 0.5000000 -0.2954886 -0.3416442), wk = 0.0027473 k( 63) = ( 0.5000000 -0.2882041 -0.3523770), wk = 0.0027473 k( 64) = ( 0.5000000 -0.2809196 -0.3631099), wk = 0.0027473 k( 65) = ( 0.5000000 -0.2736350 -0.3738428), wk = 0.0027473 k( 66) = ( 0.5000000 -0.2663505 -0.3845757), wk = 0.0027473 k( 67) = ( 0.5000000 -0.2590660 -0.3953085), wk = 0.0027473 k( 68) = ( 0.5000000 -0.2517815 -0.4060414), wk = 0.0027473 k( 69) = ( 0.5000000 -0.2444969 -0.4167743), wk = 0.0027473 k( 70) = ( 0.5000000 -0.2372124 -0.4275072), wk = 0.0027473 k( 71) = ( 0.5000000 -0.2299279 -0.4382400), wk = 0.0027473 k( 72) = ( 0.5000000 -0.2226434 -0.4489729), wk = 0.0027473 k( 73) = ( 0.5000000 -0.2153589 -0.4597058), wk = 0.0027473 k( 74) = ( 0.5000000 -0.2080743 -0.4704387), wk = 0.0027473 k( 75) = ( 0.5000000 -0.2007898 -0.4811715), wk = 0.0027473 k( 76) = ( 0.5000000 -0.1935053 -0.4919044), wk = 0.0027473 k( 77) = ( 0.5000000 -0.1862208 -0.5026373), wk = 0.0027473 k( 78) = ( 0.5000000 -0.1789362 -0.5133702), wk = 0.0027473 k( 79) = ( 0.5000000 -0.1716517 -0.5241030), wk = 0.0027473 k( 80) = ( 0.5000000 -0.1643672 -0.5348359), wk = 0.0027473 k( 81) = ( 0.5000000 -0.1570827 -0.5455688), wk = 0.0027473 k( 82) = ( 0.5000000 -0.1497981 -0.5563016), wk = 0.0027473 k( 83) = ( 0.5000000 -0.1425136 -0.5670345), wk = 0.0027473 k( 84) = ( 0.5000000 -0.1352291 -0.5777674), wk = 0.0027473 k( 85) = ( 0.5000000 -0.1279446 -0.5885003), wk = 0.0027473 k( 86) = ( 0.5000000 -0.1206600 -0.5992331), wk = 0.0027473 k( 87) = ( 0.5000000 -0.1133755 -0.6099660), wk = 0.0027473 k( 88) = ( 0.5000000 -0.1060910 -0.6206989), wk = 0.0027473 k( 89) = ( 0.5000000 -0.0988065 -0.6314318), wk = 0.0027473 k( 90) = ( 0.5000000 -0.0915219 -0.6421646), wk = 0.0027473 k( 91) = ( 0.5000000 -0.0842374 -0.6528975), wk = 0.0027473 k( 92) = ( 0.5000000 -0.0769529 -0.6636304), wk = 0.0027473 k( 93) = ( 0.7696754 0.0609490 -0.3165628), wk = 0.0027473 k( 94) = ( 0.7638129 0.0651823 -0.3059085), wk = 0.0027473 k( 95) = ( 0.7579504 0.0694156 -0.2952543), wk = 0.0027473 k( 96) = ( 0.7520879 0.0736489 -0.2846000), wk = 0.0027473 k( 97) = ( 0.7462254 0.0778822 -0.2739457), wk = 0.0027473 k( 98) = ( 0.7403629 0.0821156 -0.2632914), wk = 0.0027473 k( 99) = ( 0.7345004 0.0863489 -0.2526372), wk = 0.0027473 k( 100) = ( 0.7286379 0.0905822 -0.2419829), wk = 0.0027473 k( 101) = ( 0.7227753 0.0948155 -0.2313286), wk = 0.0027473 k( 102) = ( 0.7169128 0.0990488 -0.2206743), wk = 0.0027473 k( 103) = ( 0.7110503 0.1032821 -0.2100201), wk = 0.0027473 k( 104) = ( 0.7051878 0.1075154 -0.1993658), wk = 0.0027473 k( 105) = ( 0.6993253 0.1117487 -0.1887115), wk = 0.0027473 k( 106) = ( 0.6934628 0.1159820 -0.1780573), wk = 0.0027473 k( 107) = ( 0.6876003 0.1202153 -0.1674030), wk = 0.0027473 k( 108) = ( 0.6817378 0.1244487 -0.1567487), wk = 0.0027473 k( 109) = ( 0.6758753 0.1286820 -0.1460944), wk = 0.0027473 k( 110) = ( 0.6700128 0.1329153 -0.1354402), wk = 0.0027473 k( 111) = ( 0.6641503 0.1371486 -0.1247859), wk = 0.0027473 k( 112) = ( 0.6582877 0.1413819 -0.1141316), wk = 0.0027473 k( 113) = ( 0.6524252 0.1456152 -0.1034773), wk = 0.0027473 k( 114) = ( 0.6465627 0.1498485 -0.0928231), wk = 0.0027473 k( 115) = ( 0.6407002 0.1540818 -0.0821688), wk = 0.0027473 k( 116) = ( 0.6348377 0.1583151 -0.0715145), wk = 0.0027473 k( 117) = ( 0.6289752 0.1625484 -0.0608602), wk = 0.0027473 k( 118) = ( 0.6231127 0.1667817 -0.0502060), wk = 0.0027473 k( 119) = ( 0.6172502 0.1710151 -0.0395517), wk = 0.0027473 k( 120) = ( 0.6113877 0.1752484 -0.0288974), wk = 0.0027473 k( 121) = ( 0.6055252 0.1794817 -0.0182431), wk = 0.0027473 k( 122) = ( 0.5996626 0.1837150 -0.0075889), wk = 0.0027473 k( 123) = ( 0.5938001 0.1879483 0.0030654), wk = 0.0027473 k( 124) = ( 0.5879376 0.1921816 0.0137197), wk = 0.0027473 k( 125) = ( 0.5820751 0.1964149 0.0243739), wk = 0.0027473 k( 126) = ( 0.5762126 0.2006482 0.0350282), wk = 0.0027473 k( 127) = ( 0.5703501 0.2048815 0.0456825), wk = 0.0027473 k( 128) = ( 0.5644876 0.2091148 0.0563368), wk = 0.0027473 k( 129) = ( 0.5586251 0.2133482 0.0669910), wk = 0.0027473 k( 130) = ( 0.5527626 0.2175815 0.0776453), wk = 0.0027473 k( 131) = ( 0.5469001 0.2218148 0.0882996), wk = 0.0027473 k( 132) = ( 0.5410376 0.2260481 0.0989539), wk = 0.0027473 k( 133) = ( 0.5351750 0.2302814 0.1096082), wk = 0.0027473 k( 134) = ( 0.5293125 0.2345147 0.1202624), wk = 0.0027473 k( 135) = ( 0.5234500 0.2387480 0.1309167), wk = 0.0027473 k( 136) = ( 0.5175875 0.2429813 0.1415710), wk = 0.0027473 k( 137) = ( 0.5117250 0.2472146 0.1522252), wk = 0.0027473 k( 138) = ( 0.5058625 0.2514479 0.1628795), wk = 0.0027473 k( 139) = ( 0.5000000 0.2556813 0.1735338), wk = 0.0027473 k( 140) = ( 0.5000000 0.2556813 0.1735338), wk = 0.0027473 k( 141) = ( 0.4888889 0.2499995 0.1696775), wk = 0.0027473 k( 142) = ( 0.4777778 0.2443176 0.1658212), wk = 0.0027473 k( 143) = ( 0.4666667 0.2386358 0.1619649), wk = 0.0027473 k( 144) = ( 0.4555556 0.2329540 0.1581086), wk = 0.0027473 k( 145) = ( 0.4444444 0.2272722 0.1542523), wk = 0.0027473 k( 146) = ( 0.4333333 0.2215904 0.1503959), wk = 0.0027473 k( 147) = ( 0.4222222 0.2159086 0.1465396), wk = 0.0027473 k( 148) = ( 0.4111111 0.2102268 0.1426833), wk = 0.0027473 k( 149) = ( 0.4000000 0.2045450 0.1388270), wk = 0.0027473 k( 150) = ( 0.3888889 0.1988632 0.1349707), wk = 0.0027473 k( 151) = ( 0.3777778 0.1931814 0.1311144), wk = 0.0027473 k( 152) = ( 0.3666667 0.1874996 0.1272581), wk = 0.0027473 k( 153) = ( 0.3555556 0.1818178 0.1234018), wk = 0.0027473 k( 154) = ( 0.3444444 0.1761360 0.1195455), wk = 0.0027473 k( 155) = ( 0.3333333 0.1704542 0.1156892), wk = 0.0027473 k( 156) = ( 0.3222222 0.1647724 0.1118329), wk = 0.0027473 k( 157) = ( 0.3111111 0.1590906 0.1079766), wk = 0.0027473 k( 158) = ( 0.3000000 0.1534088 0.1041203), wk = 0.0027473 k( 159) = ( 0.2888889 0.1477269 0.1002640), wk = 0.0027473 k( 160) = ( 0.2777778 0.1420451 0.0964077), wk = 0.0027473 k( 161) = ( 0.2666667 0.1363633 0.0925514), wk = 0.0027473 k( 162) = ( 0.2555556 0.1306815 0.0886950), wk = 0.0027473 k( 163) = ( 0.2444444 0.1249997 0.0848387), wk = 0.0027473 k( 164) = ( 0.2333333 0.1193179 0.0809824), wk = 0.0027473 k( 165) = ( 0.2222222 0.1136361 0.0771261), wk = 0.0027473 k( 166) = ( 0.2111111 0.1079543 0.0732698), wk = 0.0027473 k( 167) = ( 0.2000000 0.1022725 0.0694135), wk = 0.0027473 k( 168) = ( 0.1888889 0.0965907 0.0655572), wk = 0.0027473 k( 169) = ( 0.1777778 0.0909089 0.0617009), wk = 0.0027473 k( 170) = ( 0.1666667 0.0852271 0.0578446), wk = 0.0027473 k( 171) = ( 0.1555556 0.0795453 0.0539883), wk = 0.0027473 k( 172) = ( 0.1444444 0.0738635 0.0501320), wk = 0.0027473 k( 173) = ( 0.1333333 0.0681817 0.0462757), wk = 0.0027473 k( 174) = ( 0.1222222 0.0624999 0.0424194), wk = 0.0027473 k( 175) = ( 0.1111111 0.0568181 0.0385631), wk = 0.0027473 k( 176) = ( 0.1000000 0.0511363 0.0347068), wk = 0.0027473 k( 177) = ( 0.0888889 0.0454544 0.0308505), wk = 0.0027473 k( 178) = ( 0.0777778 0.0397726 0.0269941), wk = 0.0027473 k( 179) = ( 0.0666667 0.0340908 0.0231378), wk = 0.0027473 k( 180) = ( 0.0555556 0.0284090 0.0192815), wk = 0.0027473 k( 181) = ( 0.0444444 0.0227272 0.0154252), wk = 0.0027473 k( 182) = ( 0.0333333 0.0170454 0.0115689), wk = 0.0027473 k( 183) = ( 0.0222222 0.0113636 0.0077126), wk = 0.0027473 k( 184) = ( 0.0111111 0.0056818 0.0038563), wk = 0.0027473 k( 185) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 186) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 187) = ( 0.0059863 -0.0043227 -0.0108792), wk = 0.0027473 k( 188) = ( 0.0119725 -0.0086453 -0.0217584), wk = 0.0027473 k( 189) = ( 0.0179588 -0.0129680 -0.0326376), wk = 0.0027473 k( 190) = ( 0.0239451 -0.0172907 -0.0435167), wk = 0.0027473 k( 191) = ( 0.0299313 -0.0216134 -0.0543959), wk = 0.0027473 k( 192) = ( 0.0359176 -0.0259361 -0.0652751), wk = 0.0027473 k( 193) = ( 0.0419039 -0.0302587 -0.0761543), wk = 0.0027473 k( 194) = ( 0.0478901 -0.0345814 -0.0870335), wk = 0.0027473 k( 195) = ( 0.0538764 -0.0389041 -0.0979127), wk = 0.0027473 k( 196) = ( 0.0598627 -0.0432268 -0.1087919), wk = 0.0027473 k( 197) = ( 0.0658489 -0.0475494 -0.1196711), wk = 0.0027473 k( 198) = ( 0.0718352 -0.0518721 -0.1305502), wk = 0.0027473 k( 199) = ( 0.0778215 -0.0561948 -0.1414294), wk = 0.0027473 k( 200) = ( 0.0838077 -0.0605175 -0.1523086), wk = 0.0027473 k( 201) = ( 0.0897940 -0.0648401 -0.1631878), wk = 0.0027473 k( 202) = ( 0.0957803 -0.0691628 -0.1740670), wk = 0.0027473 k( 203) = ( 0.1017665 -0.0734855 -0.1849462), wk = 0.0027473 k( 204) = ( 0.1077528 -0.0778082 -0.1958254), wk = 0.0027473 k( 205) = ( 0.1137391 -0.0821308 -0.2067046), wk = 0.0027473 k( 206) = ( 0.1197253 -0.0864535 -0.2175837), wk = 0.0027473 k( 207) = ( 0.1257116 -0.0907762 -0.2284629), wk = 0.0027473 k( 208) = ( 0.1316979 -0.0950989 -0.2393421), wk = 0.0027473 k( 209) = ( 0.1376841 -0.0994215 -0.2502213), wk = 0.0027473 k( 210) = ( 0.1436704 -0.1037442 -0.2611005), wk = 0.0027473 k( 211) = ( 0.1496567 -0.1080669 -0.2719797), wk = 0.0027473 k( 212) = ( 0.1556429 -0.1123896 -0.2828588), wk = 0.0027473 k( 213) = ( 0.1616292 -0.1167122 -0.2937380), wk = 0.0027473 k( 214) = ( 0.1676155 -0.1210349 -0.3046172), wk = 0.0027473 k( 215) = ( 0.1736017 -0.1253576 -0.3154964), wk = 0.0027473 k( 216) = ( 0.1795880 -0.1296803 -0.3263756), wk = 0.0027473 k( 217) = ( 0.1855743 -0.1340029 -0.3372548), wk = 0.0027473 k( 218) = ( 0.1915605 -0.1383256 -0.3481340), wk = 0.0027473 k( 219) = ( 0.1975468 -0.1426483 -0.3590132), wk = 0.0027473 k( 220) = ( 0.2035331 -0.1469710 -0.3698923), wk = 0.0027473 k( 221) = ( 0.2095193 -0.1512936 -0.3807715), wk = 0.0027473 k( 222) = ( 0.2155056 -0.1556163 -0.3916507), wk = 0.0027473 k( 223) = ( 0.2214919 -0.1599390 -0.4025299), wk = 0.0027473 k( 224) = ( 0.2274781 -0.1642617 -0.4134091), wk = 0.0027473 k( 225) = ( 0.2334644 -0.1685843 -0.4242883), wk = 0.0027473 k( 226) = ( 0.2394507 -0.1729070 -0.4351675), wk = 0.0027473 k( 227) = ( 0.2454369 -0.1772297 -0.4460466), wk = 0.0027473 k( 228) = ( 0.2514232 -0.1815524 -0.4569258), wk = 0.0027473 k( 229) = ( 0.2574095 -0.1858750 -0.4678050), wk = 0.0027473 k( 230) = ( 0.2633957 -0.1901977 -0.4786842), wk = 0.0027473 k( 231) = ( 0.2693820 -0.1945204 -0.4895634), wk = 0.0027473 k( 232) = ( 0.2753683 -0.1988431 -0.5004426), wk = 0.0027473 k( 233) = ( 0.2813545 -0.2031657 -0.5113218), wk = 0.0027473 k( 234) = ( 0.2873408 -0.2074884 -0.5222010), wk = 0.0027473 k( 235) = ( 0.2933271 -0.2118111 -0.5330801), wk = 0.0027473 k( 236) = ( 0.2993134 -0.2161338 -0.5439593), wk = 0.0027473 k( 237) = ( 0.3052996 -0.2204564 -0.5548385), wk = 0.0027473 k( 238) = ( 0.3112859 -0.2247791 -0.5657177), wk = 0.0027473 k( 239) = ( 0.3172722 -0.2291018 -0.5765969), wk = 0.0027473 k( 240) = ( 0.3232584 -0.2334245 -0.5874761), wk = 0.0027473 k( 241) = ( 0.3292447 -0.2377471 -0.5983553), wk = 0.0027473 k( 242) = ( 0.3352310 -0.2420698 -0.6092345), wk = 0.0027473 k( 243) = ( 0.3412172 -0.2463925 -0.6201136), wk = 0.0027473 k( 244) = ( 0.3472035 -0.2507152 -0.6309928), wk = 0.0027473 k( 245) = ( 0.3531898 -0.2550379 -0.6418720), wk = 0.0027473 k( 246) = ( 0.3591760 -0.2593605 -0.6527512), wk = 0.0027473 k( 247) = ( 0.3651623 -0.2636832 -0.6636304), wk = 0.0027473 k( 248) = ( 0.6348377 -0.0080020 -0.4900966), wk = 0.0027473 k( 249) = ( 0.6289752 0.0034625 -0.4900966), wk = 0.0027473 k( 250) = ( 0.6231127 0.0149270 -0.4900966), wk = 0.0027473 k( 251) = ( 0.6172502 0.0263915 -0.4900966), wk = 0.0027473 k( 252) = ( 0.6113877 0.0378560 -0.4900966), wk = 0.0027473 k( 253) = ( 0.6055252 0.0493205 -0.4900966), wk = 0.0027473 k( 254) = ( 0.5996626 0.0607850 -0.4900966), wk = 0.0027473 k( 255) = ( 0.5938001 0.0722495 -0.4900966), wk = 0.0027473 k( 256) = ( 0.5879376 0.0837140 -0.4900966), wk = 0.0027473 k( 257) = ( 0.5820751 0.0951784 -0.4900966), wk = 0.0027473 k( 258) = ( 0.5762126 0.1066429 -0.4900966), wk = 0.0027473 k( 259) = ( 0.5703501 0.1181074 -0.4900966), wk = 0.0027473 k( 260) = ( 0.5644876 0.1295719 -0.4900966), wk = 0.0027473 k( 261) = ( 0.5586251 0.1410364 -0.4900966), wk = 0.0027473 k( 262) = ( 0.5527626 0.1525009 -0.4900966), wk = 0.0027473 k( 263) = ( 0.5469001 0.1639654 -0.4900966), wk = 0.0027473 k( 264) = ( 0.5410376 0.1754299 -0.4900966), wk = 0.0027473 k( 265) = ( 0.5351750 0.1868943 -0.4900966), wk = 0.0027473 k( 266) = ( 0.5293125 0.1983588 -0.4900966), wk = 0.0027473 k( 267) = ( 0.5234500 0.2098233 -0.4900966), wk = 0.0027473 k( 268) = ( 0.5175875 0.2212878 -0.4900966), wk = 0.0027473 k( 269) = ( 0.5117250 0.2327523 -0.4900966), wk = 0.0027473 k( 270) = ( 0.5058625 0.2442168 -0.4900966), wk = 0.0027473 k( 271) = ( 0.5000000 0.2556813 -0.4900966), wk = 0.0027473 k( 272) = ( 0.5000000 0.2556813 -0.4900966), wk = 0.0027473 k( 273) = ( 0.5074910 0.2595119 -0.4804558), wk = 0.0027473 k( 274) = ( 0.5149820 0.2633425 -0.4708151), wk = 0.0027473 k( 275) = ( 0.5224730 0.2671731 -0.4611743), wk = 0.0027473 k( 276) = ( 0.5299639 0.2710037 -0.4515335), wk = 0.0027473 k( 277) = ( 0.5374549 0.2748343 -0.4418928), wk = 0.0027473 k( 278) = ( 0.5449459 0.2786649 -0.4322520), wk = 0.0027473 k( 279) = ( 0.5524369 0.2824955 -0.4226112), wk = 0.0027473 k( 280) = ( 0.5599279 0.2863261 -0.4129705), wk = 0.0027473 k( 281) = ( 0.5674189 0.2901567 -0.4033297), wk = 0.0027473 k( 282) = ( 0.5749098 0.2939873 -0.3936889), wk = 0.0027473 k( 283) = ( 0.5824008 0.2978179 -0.3840482), wk = 0.0027473 k( 284) = ( 0.5898918 0.3016486 -0.3744074), wk = 0.0027473 k( 285) = ( 0.5973828 0.3054792 -0.3647666), wk = 0.0027473 k( 286) = ( 0.6048738 0.3093098 -0.3551259), wk = 0.0027473 k( 287) = ( 0.6123648 0.3131404 -0.3454851), wk = 0.0027473 k( 288) = ( 0.6198557 0.3169710 -0.3358443), wk = 0.0027473 k( 289) = ( 0.6273467 0.3208016 -0.3262036), wk = 0.0027473 k( 290) = ( 0.6348377 0.3246322 -0.3165628), wk = 0.0027473 k( 291) = ( 0.6348377 0.3246322 -0.3165628), wk = 0.0027473 k( 292) = ( 0.6314668 0.3229084 -0.3043104), wk = 0.0027473 k( 293) = ( 0.6280958 0.3211847 -0.2920580), wk = 0.0027473 k( 294) = ( 0.6247249 0.3194609 -0.2798056), wk = 0.0027473 k( 295) = ( 0.6213539 0.3177371 -0.2675532), wk = 0.0027473 k( 296) = ( 0.6179830 0.3160133 -0.2553007), wk = 0.0027473 k( 297) = ( 0.6146120 0.3142896 -0.2430483), wk = 0.0027473 k( 298) = ( 0.6112411 0.3125658 -0.2307959), wk = 0.0027473 k( 299) = ( 0.6078702 0.3108420 -0.2185435), wk = 0.0027473 k( 300) = ( 0.6044992 0.3091182 -0.2062911), wk = 0.0027473 k( 301) = ( 0.6011283 0.3073945 -0.1940387), wk = 0.0027473 k( 302) = ( 0.5977573 0.3056707 -0.1817862), wk = 0.0027473 k( 303) = ( 0.5943864 0.3039469 -0.1695338), wk = 0.0027473 k( 304) = ( 0.5910154 0.3022231 -0.1572814), wk = 0.0027473 k( 305) = ( 0.5876445 0.3004994 -0.1450290), wk = 0.0027473 k( 306) = ( 0.5842736 0.2987756 -0.1327766), wk = 0.0027473 k( 307) = ( 0.5809026 0.2970518 -0.1205242), wk = 0.0027473 k( 308) = ( 0.5775317 0.2953281 -0.1082718), wk = 0.0027473 k( 309) = ( 0.5741607 0.2936043 -0.0960193), wk = 0.0027473 k( 310) = ( 0.5707898 0.2918805 -0.0837669), wk = 0.0027473 k( 311) = ( 0.5674189 0.2901567 -0.0715145), wk = 0.0027473 k( 312) = ( 0.5640479 0.2884330 -0.0592621), wk = 0.0027473 k( 313) = ( 0.5606770 0.2867092 -0.0470097), wk = 0.0027473 k( 314) = ( 0.5573060 0.2849854 -0.0347573), wk = 0.0027473 k( 315) = ( 0.5539351 0.2832616 -0.0225049), wk = 0.0027473 k( 316) = ( 0.5505641 0.2815379 -0.0102524), wk = 0.0027473 k( 317) = ( 0.5471932 0.2798141 0.0020000), wk = 0.0027473 k( 318) = ( 0.5438222 0.2780903 0.0142524), wk = 0.0027473 k( 319) = ( 0.5404513 0.2763665 0.0265048), wk = 0.0027473 k( 320) = ( 0.5370804 0.2746428 0.0387572), wk = 0.0027473 k( 321) = ( 0.5337094 0.2729190 0.0510096), wk = 0.0027473 k( 322) = ( 0.5303385 0.2711952 0.0632621), wk = 0.0027473 k( 323) = ( 0.5269675 0.2694714 0.0755145), wk = 0.0027473 k( 324) = ( 0.5235966 0.2677477 0.0877669), wk = 0.0027473 k( 325) = ( 0.5202257 0.2660239 0.1000193), wk = 0.0027473 k( 326) = ( 0.5168547 0.2643001 0.1122717), wk = 0.0027473 k( 327) = ( 0.5134838 0.2625764 0.1245241), wk = 0.0027473 k( 328) = ( 0.5101128 0.2608526 0.1367765), wk = 0.0027473 k( 329) = ( 0.5067419 0.2591288 0.1490290), wk = 0.0027473 k( 330) = ( 0.5033709 0.2574050 0.1612814), wk = 0.0027473 k( 331) = ( 0.5000000 0.2556813 0.1735338), wk = 0.0027473 k( 332) = ( 0.5000000 -0.3610493 -0.2450483), wk = 0.0027473 k( 333) = ( 0.5084274 -0.3530593 -0.2396254), wk = 0.0027473 k( 334) = ( 0.5168547 -0.3450693 -0.2342024), wk = 0.0027473 k( 335) = ( 0.5252821 -0.3370792 -0.2287795), wk = 0.0027473 k( 336) = ( 0.5337094 -0.3290892 -0.2233566), wk = 0.0027473 k( 337) = ( 0.5421368 -0.3210991 -0.2179336), wk = 0.0027473 k( 338) = ( 0.5505641 -0.3131091 -0.2125107), wk = 0.0027473 k( 339) = ( 0.5589915 -0.3051191 -0.2070878), wk = 0.0027473 k( 340) = ( 0.5674189 -0.2971290 -0.2016649), wk = 0.0027473 k( 341) = ( 0.5758462 -0.2891390 -0.1962419), wk = 0.0027473 k( 342) = ( 0.5842736 -0.2811489 -0.1908190), wk = 0.0027473 k( 343) = ( 0.5927009 -0.2731589 -0.1853961), wk = 0.0027473 k( 344) = ( 0.6011283 -0.2651689 -0.1799731), wk = 0.0027473 k( 345) = ( 0.6095556 -0.2571788 -0.1745502), wk = 0.0027473 k( 346) = ( 0.6179830 -0.2491888 -0.1691273), wk = 0.0027473 k( 347) = ( 0.6264104 -0.2411987 -0.1637043), wk = 0.0027473 k( 348) = ( 0.6348377 -0.2332087 -0.1582814), wk = 0.0027473 k( 349) = ( 0.6432651 -0.2252187 -0.1528585), wk = 0.0027473 k( 350) = ( 0.6516924 -0.2172286 -0.1474355), wk = 0.0027473 k( 351) = ( 0.6601198 -0.2092386 -0.1420126), wk = 0.0027473 k( 352) = ( 0.6685471 -0.2012485 -0.1365897), wk = 0.0027473 k( 353) = ( 0.6769745 -0.1932585 -0.1311667), wk = 0.0027473 k( 354) = ( 0.6854018 -0.1852685 -0.1257438), wk = 0.0027473 k( 355) = ( 0.6938292 -0.1772784 -0.1203209), wk = 0.0027473 k( 356) = ( 0.7022566 -0.1692884 -0.1148980), wk = 0.0027473 k( 357) = ( 0.7106839 -0.1612984 -0.1094750), wk = 0.0027473 k( 358) = ( 0.7191113 -0.1533083 -0.1040521), wk = 0.0027473 k( 359) = ( 0.7275386 -0.1453183 -0.0986292), wk = 0.0027473 k( 360) = ( 0.7359660 -0.1373282 -0.0932062), wk = 0.0027473 k( 361) = ( 0.7443933 -0.1293382 -0.0877833), wk = 0.0027473 k( 362) = ( 0.7528207 -0.1213482 -0.0823604), wk = 0.0027473 k( 363) = ( 0.7612481 -0.1133581 -0.0769374), wk = 0.0027473 k( 364) = ( 0.7696754 -0.1053681 -0.0715145), wk = 0.0027473 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 2) = ( 0.0098039 -0.0000000 0.0000000), wk = 0.0027473 k( 3) = ( 0.0196078 -0.0000000 0.0000000), wk = 0.0027473 k( 4) = ( 0.0294118 0.0000000 0.0000000), wk = 0.0027473 k( 5) = ( 0.0392157 -0.0000000 0.0000000), wk = 0.0027473 k( 6) = ( 0.0490196 0.0000000 0.0000000), wk = 0.0027473 k( 7) = ( 0.0588235 0.0000000 0.0000000), wk = 0.0027473 k( 8) = ( 0.0686275 -0.0000000 -0.0000000), wk = 0.0027473 k( 9) = ( 0.0784314 0.0000000 0.0000000), wk = 0.0027473 k( 10) = ( 0.0882353 -0.0000000 0.0000000), wk = 0.0027473 k( 11) = ( 0.0980392 0.0000000 0.0000000), wk = 0.0027473 k( 12) = ( 0.1078431 -0.0000000 0.0000000), wk = 0.0027473 k( 13) = ( 0.1176471 0.0000000 0.0000000), wk = 0.0027473 k( 14) = ( 0.1274510 0.0000000 0.0000000), wk = 0.0027473 k( 15) = ( 0.1372549 -0.0000000 -0.0000000), wk = 0.0027473 k( 16) = ( 0.1470588 0.0000000 0.0000000), wk = 0.0027473 k( 17) = ( 0.1568627 0.0000000 0.0000000), wk = 0.0027473 k( 18) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0027473 k( 19) = ( 0.1764706 -0.0000000 -0.0000000), wk = 0.0027473 k( 20) = ( 0.1862745 -0.0000000 0.0000000), wk = 0.0027473 k( 21) = ( 0.1960784 0.0000000 0.0000000), wk = 0.0027473 k( 22) = ( 0.2058823 -0.0000000 0.0000000), wk = 0.0027473 k( 23) = ( 0.2156863 -0.0000000 0.0000000), wk = 0.0027473 k( 24) = ( 0.2254902 0.0000000 -0.0000000), wk = 0.0027473 k( 25) = ( 0.2352941 0.0000000 0.0000000), wk = 0.0027473 k( 26) = ( 0.2450980 -0.0000000 0.0000000), wk = 0.0027473 k( 27) = ( 0.2549020 0.0000000 0.0000000), wk = 0.0027473 k( 28) = ( 0.2647059 -0.0000000 -0.0000000), wk = 0.0027473 k( 29) = ( 0.2745098 -0.0000000 -0.0000000), wk = 0.0027473 k( 30) = ( 0.2843137 -0.0000000 0.0000000), wk = 0.0027473 k( 31) = ( 0.2941177 0.0000000 0.0000000), wk = 0.0027473 k( 32) = ( 0.3039216 0.0000000 -0.0000000), wk = 0.0027473 k( 33) = ( 0.3137255 0.0000000 -0.0000000), wk = 0.0027473 k( 34) = ( 0.3235294 0.0000000 -0.0000000), wk = 0.0027473 k( 35) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0027473 k( 36) = ( 0.3431373 -0.0000000 0.0000000), wk = 0.0027473 k( 37) = ( 0.3529412 -0.0000000 -0.0000000), wk = 0.0027473 k( 38) = ( 0.3627451 -0.0000000 -0.0000000), wk = 0.0027473 k( 39) = ( 0.3725490 -0.0000000 0.0000000), wk = 0.0027473 k( 40) = ( 0.3823529 0.0000000 0.0000000), wk = 0.0027473 k( 41) = ( 0.3921569 0.0000000 0.0000000), wk = 0.0027473 k( 42) = ( 0.4019608 -0.0000000 -0.0000000), wk = 0.0027473 k( 43) = ( 0.4117647 0.0000000 -0.0000000), wk = 0.0027473 k( 44) = ( 0.4215686 -0.0000000 -0.0000000), wk = 0.0027473 k( 45) = ( 0.4313726 -0.0000000 -0.0000000), wk = 0.0027473 k( 46) = ( 0.4411765 -0.0000000 0.0000000), wk = 0.0027473 k( 47) = ( 0.4509804 0.0000000 0.0000000), wk = 0.0027473 k( 48) = ( 0.4607843 0.0000000 0.0000000), wk = 0.0027473 k( 49) = ( 0.4705882 0.0000000 0.0000000), wk = 0.0027473 k( 50) = ( 0.4803922 0.0000000 0.0000000), wk = 0.0027473 k( 51) = ( 0.4901961 -0.0000000 0.0000000), wk = 0.0027473 k( 52) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0027473 k( 53) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0027473 k( 54) = ( 0.5000000 0.0059058 -0.0059058), wk = 0.0027473 k( 55) = ( 0.5000000 0.0118115 -0.0118115), wk = 0.0027473 k( 56) = ( 0.5000000 0.0177173 -0.0177173), wk = 0.0027473 k( 57) = ( 0.5000000 0.0236230 -0.0236230), wk = 0.0027473 k( 58) = ( 0.5000000 0.0295288 -0.0295288), wk = 0.0027473 k( 59) = ( 0.5000000 0.0354345 -0.0354345), wk = 0.0027473 k( 60) = ( 0.5000000 0.0413403 -0.0413403), wk = 0.0027473 k( 61) = ( 0.5000000 0.0472461 -0.0472461), wk = 0.0027473 k( 62) = ( 0.5000000 0.0531518 -0.0531518), wk = 0.0027473 k( 63) = ( 0.5000000 0.0590576 -0.0590576), wk = 0.0027473 k( 64) = ( 0.5000000 0.0649634 -0.0649633), wk = 0.0027473 k( 65) = ( 0.5000000 0.0708691 -0.0708691), wk = 0.0027473 k( 66) = ( 0.5000000 0.0767749 -0.0767749), wk = 0.0027473 k( 67) = ( 0.5000000 0.0826806 -0.0826806), wk = 0.0027473 k( 68) = ( 0.5000000 0.0885864 -0.0885864), wk = 0.0027473 k( 69) = ( 0.5000000 0.0944921 -0.0944921), wk = 0.0027473 k( 70) = ( 0.5000000 0.1003979 -0.1003979), wk = 0.0027473 k( 71) = ( 0.5000000 0.1063037 -0.1063037), wk = 0.0027473 k( 72) = ( 0.5000000 0.1122094 -0.1122094), wk = 0.0027473 k( 73) = ( 0.5000000 0.1181152 -0.1181152), wk = 0.0027473 k( 74) = ( 0.5000000 0.1240209 -0.1240209), wk = 0.0027473 k( 75) = ( 0.5000000 0.1299267 -0.1299267), wk = 0.0027473 k( 76) = ( 0.5000000 0.1358324 -0.1358324), wk = 0.0027473 k( 77) = ( 0.5000000 0.1417382 -0.1417382), wk = 0.0027473 k( 78) = ( 0.5000000 0.1476440 -0.1476440), wk = 0.0027473 k( 79) = ( 0.5000000 0.1535497 -0.1535497), wk = 0.0027473 k( 80) = ( 0.5000000 0.1594555 -0.1594555), wk = 0.0027473 k( 81) = ( 0.5000000 0.1653612 -0.1653612), wk = 0.0027473 k( 82) = ( 0.5000000 0.1712670 -0.1712670), wk = 0.0027473 k( 83) = ( 0.5000000 0.1771728 -0.1771728), wk = 0.0027473 k( 84) = ( 0.5000000 0.1830785 -0.1830785), wk = 0.0027473 k( 85) = ( 0.5000000 0.1889843 -0.1889843), wk = 0.0027473 k( 86) = ( 0.5000000 0.1948900 -0.1948900), wk = 0.0027473 k( 87) = ( 0.5000000 0.2007958 -0.2007958), wk = 0.0027473 k( 88) = ( 0.5000000 0.2067016 -0.2067016), wk = 0.0027473 k( 89) = ( 0.5000000 0.2126073 -0.2126073), wk = 0.0027473 k( 90) = ( 0.5000000 0.2185131 -0.2185131), wk = 0.0027473 k( 91) = ( 0.5000000 0.2244188 -0.2244188), wk = 0.0027473 k( 92) = ( 0.5000000 0.2303246 -0.2303246), wk = 0.0027473 k( 93) = ( 0.7696754 0.5000000 0.2303246), wk = 0.0027473 k( 94) = ( 0.7638129 0.5000000 0.2361871), wk = 0.0027473 k( 95) = ( 0.7579504 0.5000000 0.2420496), wk = 0.0027473 k( 96) = ( 0.7520879 0.5000000 0.2479121), wk = 0.0027473 k( 97) = ( 0.7462254 0.5000000 0.2537746), wk = 0.0027473 k( 98) = ( 0.7403629 0.5000000 0.2596371), wk = 0.0027473 k( 99) = ( 0.7345004 0.5000000 0.2654996), wk = 0.0027473 k( 100) = ( 0.7286379 0.5000000 0.2713622), wk = 0.0027473 k( 101) = ( 0.7227753 0.5000000 0.2772247), wk = 0.0027473 k( 102) = ( 0.7169128 0.5000000 0.2830872), wk = 0.0027473 k( 103) = ( 0.7110503 0.5000000 0.2889497), wk = 0.0027473 k( 104) = ( 0.7051878 0.5000000 0.2948122), wk = 0.0027473 k( 105) = ( 0.6993253 0.5000000 0.3006747), wk = 0.0027473 k( 106) = ( 0.6934628 0.5000000 0.3065372), wk = 0.0027473 k( 107) = ( 0.6876003 0.5000000 0.3123997), wk = 0.0027473 k( 108) = ( 0.6817378 0.5000000 0.3182622), wk = 0.0027473 k( 109) = ( 0.6758753 0.5000000 0.3241247), wk = 0.0027473 k( 110) = ( 0.6700128 0.5000000 0.3299872), wk = 0.0027473 k( 111) = ( 0.6641503 0.5000000 0.3358498), wk = 0.0027473 k( 112) = ( 0.6582877 0.5000000 0.3417123), wk = 0.0027473 k( 113) = ( 0.6524252 0.5000000 0.3475748), wk = 0.0027473 k( 114) = ( 0.6465627 0.5000000 0.3534373), wk = 0.0027473 k( 115) = ( 0.6407002 0.5000000 0.3592998), wk = 0.0027473 k( 116) = ( 0.6348377 0.5000000 0.3651623), wk = 0.0027473 k( 117) = ( 0.6289752 0.5000000 0.3710248), wk = 0.0027473 k( 118) = ( 0.6231127 0.5000000 0.3768873), wk = 0.0027473 k( 119) = ( 0.6172502 0.5000000 0.3827498), wk = 0.0027473 k( 120) = ( 0.6113877 0.5000000 0.3886123), wk = 0.0027473 k( 121) = ( 0.6055252 0.5000000 0.3944748), wk = 0.0027473 k( 122) = ( 0.5996626 0.5000000 0.4003373), wk = 0.0027473 k( 123) = ( 0.5938001 0.5000000 0.4061999), wk = 0.0027473 k( 124) = ( 0.5879376 0.5000000 0.4120624), wk = 0.0027473 k( 125) = ( 0.5820751 0.5000000 0.4179249), wk = 0.0027473 k( 126) = ( 0.5762126 0.5000000 0.4237874), wk = 0.0027473 k( 127) = ( 0.5703501 0.5000000 0.4296499), wk = 0.0027473 k( 128) = ( 0.5644876 0.5000000 0.4355124), wk = 0.0027473 k( 129) = ( 0.5586251 0.5000000 0.4413749), wk = 0.0027473 k( 130) = ( 0.5527626 0.5000000 0.4472374), wk = 0.0027473 k( 131) = ( 0.5469001 0.5000000 0.4530999), wk = 0.0027473 k( 132) = ( 0.5410376 0.5000000 0.4589624), wk = 0.0027473 k( 133) = ( 0.5351750 0.5000000 0.4648250), wk = 0.0027473 k( 134) = ( 0.5293125 0.5000000 0.4706875), wk = 0.0027473 k( 135) = ( 0.5234500 0.5000000 0.4765500), wk = 0.0027473 k( 136) = ( 0.5175875 0.5000000 0.4824125), wk = 0.0027473 k( 137) = ( 0.5117250 0.5000000 0.4882750), wk = 0.0027473 k( 138) = ( 0.5058625 0.5000000 0.4941375), wk = 0.0027473 k( 139) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027473 k( 140) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027473 k( 141) = ( 0.4888889 0.4888889 0.4888889), wk = 0.0027473 k( 142) = ( 0.4777778 0.4777778 0.4777778), wk = 0.0027473 k( 143) = ( 0.4666667 0.4666667 0.4666667), wk = 0.0027473 k( 144) = ( 0.4555556 0.4555556 0.4555556), wk = 0.0027473 k( 145) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0027473 k( 146) = ( 0.4333333 0.4333333 0.4333333), wk = 0.0027473 k( 147) = ( 0.4222222 0.4222222 0.4222222), wk = 0.0027473 k( 148) = ( 0.4111111 0.4111111 0.4111111), wk = 0.0027473 k( 149) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0027473 k( 150) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0027473 k( 151) = ( 0.3777778 0.3777778 0.3777778), wk = 0.0027473 k( 152) = ( 0.3666667 0.3666667 0.3666667), wk = 0.0027473 k( 153) = ( 0.3555556 0.3555556 0.3555556), wk = 0.0027473 k( 154) = ( 0.3444444 0.3444444 0.3444444), wk = 0.0027473 k( 155) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0027473 k( 156) = ( 0.3222222 0.3222222 0.3222222), wk = 0.0027473 k( 157) = ( 0.3111111 0.3111111 0.3111111), wk = 0.0027473 k( 158) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0027473 k( 159) = ( 0.2888889 0.2888889 0.2888889), wk = 0.0027473 k( 160) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0027473 k( 161) = ( 0.2666667 0.2666667 0.2666667), wk = 0.0027473 k( 162) = ( 0.2555556 0.2555556 0.2555556), wk = 0.0027473 k( 163) = ( 0.2444444 0.2444444 0.2444444), wk = 0.0027473 k( 164) = ( 0.2333333 0.2333333 0.2333333), wk = 0.0027473 k( 165) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0027473 k( 166) = ( 0.2111111 0.2111111 0.2111111), wk = 0.0027473 k( 167) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0027473 k( 168) = ( 0.1888889 0.1888889 0.1888889), wk = 0.0027473 k( 169) = ( 0.1777778 0.1777778 0.1777778), wk = 0.0027473 k( 170) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0027473 k( 171) = ( 0.1555556 0.1555556 0.1555556), wk = 0.0027473 k( 172) = ( 0.1444444 0.1444444 0.1444444), wk = 0.0027473 k( 173) = ( 0.1333333 0.1333333 0.1333333), wk = 0.0027473 k( 174) = ( 0.1222222 0.1222222 0.1222222), wk = 0.0027473 k( 175) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0027473 k( 176) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0027473 k( 177) = ( 0.0888889 0.0888889 0.0888889), wk = 0.0027473 k( 178) = ( 0.0777778 0.0777778 0.0777778), wk = 0.0027473 k( 179) = ( 0.0666667 0.0666667 0.0666667), wk = 0.0027473 k( 180) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0027473 k( 181) = ( 0.0444444 0.0444444 0.0444444), wk = 0.0027473 k( 182) = ( 0.0333333 0.0333333 0.0333333), wk = 0.0027473 k( 183) = ( 0.0222222 0.0222222 0.0222222), wk = 0.0027473 k( 184) = ( 0.0111111 0.0111111 0.0111111), wk = 0.0027473 k( 185) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 186) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 187) = ( 0.0059863 0.0000000 -0.0059863), wk = 0.0027473 k( 188) = ( 0.0119725 -0.0000000 -0.0119725), wk = 0.0027473 k( 189) = ( 0.0179588 -0.0000000 -0.0179588), wk = 0.0027473 k( 190) = ( 0.0239451 -0.0000000 -0.0239451), wk = 0.0027473 k( 191) = ( 0.0299313 -0.0000000 -0.0299313), wk = 0.0027473 k( 192) = ( 0.0359176 -0.0000000 -0.0359176), wk = 0.0027473 k( 193) = ( 0.0419039 -0.0000000 -0.0419039), wk = 0.0027473 k( 194) = ( 0.0478901 -0.0000000 -0.0478901), wk = 0.0027473 k( 195) = ( 0.0538764 0.0000000 -0.0538764), wk = 0.0027473 k( 196) = ( 0.0598627 -0.0000000 -0.0598627), wk = 0.0027473 k( 197) = ( 0.0658489 0.0000000 -0.0658489), wk = 0.0027473 k( 198) = ( 0.0718352 -0.0000000 -0.0718352), wk = 0.0027473 k( 199) = ( 0.0778215 -0.0000000 -0.0778215), wk = 0.0027473 k( 200) = ( 0.0838077 -0.0000000 -0.0838077), wk = 0.0027473 k( 201) = ( 0.0897940 -0.0000000 -0.0897940), wk = 0.0027473 k( 202) = ( 0.0957803 0.0000000 -0.0957803), wk = 0.0027473 k( 203) = ( 0.1017665 -0.0000000 -0.1017665), wk = 0.0027473 k( 204) = ( 0.1077528 -0.0000000 -0.1077528), wk = 0.0027473 k( 205) = ( 0.1137391 0.0000000 -0.1137391), wk = 0.0027473 k( 206) = ( 0.1197253 -0.0000000 -0.1197253), wk = 0.0027473 k( 207) = ( 0.1257116 0.0000000 -0.1257116), wk = 0.0027473 k( 208) = ( 0.1316979 0.0000000 -0.1316979), wk = 0.0027473 k( 209) = ( 0.1376841 -0.0000000 -0.1376841), wk = 0.0027473 k( 210) = ( 0.1436704 0.0000000 -0.1436704), wk = 0.0027473 k( 211) = ( 0.1496567 -0.0000000 -0.1496567), wk = 0.0027473 k( 212) = ( 0.1556429 -0.0000000 -0.1556429), wk = 0.0027473 k( 213) = ( 0.1616292 -0.0000000 -0.1616292), wk = 0.0027473 k( 214) = ( 0.1676155 -0.0000000 -0.1676155), wk = 0.0027473 k( 215) = ( 0.1736017 0.0000000 -0.1736017), wk = 0.0027473 k( 216) = ( 0.1795880 -0.0000000 -0.1795880), wk = 0.0027473 k( 217) = ( 0.1855743 0.0000000 -0.1855743), wk = 0.0027473 k( 218) = ( 0.1915605 0.0000000 -0.1915605), wk = 0.0027473 k( 219) = ( 0.1975468 0.0000000 -0.1975468), wk = 0.0027473 k( 220) = ( 0.2035331 -0.0000000 -0.2035331), wk = 0.0027473 k( 221) = ( 0.2095193 -0.0000000 -0.2095193), wk = 0.0027473 k( 222) = ( 0.2155056 -0.0000000 -0.2155056), wk = 0.0027473 k( 223) = ( 0.2214919 0.0000000 -0.2214919), wk = 0.0027473 k( 224) = ( 0.2274781 -0.0000000 -0.2274781), wk = 0.0027473 k( 225) = ( 0.2334644 -0.0000000 -0.2334644), wk = 0.0027473 k( 226) = ( 0.2394507 -0.0000000 -0.2394507), wk = 0.0027473 k( 227) = ( 0.2454369 0.0000000 -0.2454369), wk = 0.0027473 k( 228) = ( 0.2514232 0.0000000 -0.2514232), wk = 0.0027473 k( 229) = ( 0.2574095 -0.0000000 -0.2574095), wk = 0.0027473 k( 230) = ( 0.2633957 0.0000000 -0.2633957), wk = 0.0027473 k( 231) = ( 0.2693820 -0.0000000 -0.2693820), wk = 0.0027473 k( 232) = ( 0.2753683 0.0000000 -0.2753683), wk = 0.0027473 k( 233) = ( 0.2813545 -0.0000000 -0.2813546), wk = 0.0027473 k( 234) = ( 0.2873408 0.0000000 -0.2873408), wk = 0.0027473 k( 235) = ( 0.2933271 -0.0000000 -0.2933271), wk = 0.0027473 k( 236) = ( 0.2993134 -0.0000000 -0.2993134), wk = 0.0027473 k( 237) = ( 0.3052996 -0.0000000 -0.3052996), wk = 0.0027473 k( 238) = ( 0.3112859 -0.0000000 -0.3112859), wk = 0.0027473 k( 239) = ( 0.3172722 -0.0000000 -0.3172722), wk = 0.0027473 k( 240) = ( 0.3232584 -0.0000000 -0.3232584), wk = 0.0027473 k( 241) = ( 0.3292447 -0.0000000 -0.3292447), wk = 0.0027473 k( 242) = ( 0.3352310 -0.0000000 -0.3352310), wk = 0.0027473 k( 243) = ( 0.3412172 -0.0000000 -0.3412172), wk = 0.0027473 k( 244) = ( 0.3472035 -0.0000000 -0.3472035), wk = 0.0027473 k( 245) = ( 0.3531898 0.0000000 -0.3531898), wk = 0.0027473 k( 246) = ( 0.3591760 -0.0000000 -0.3591760), wk = 0.0027473 k( 247) = ( 0.3651623 0.0000000 -0.3651623), wk = 0.0027473 k( 248) = ( 0.6348377 0.3651623 0.0000000), wk = 0.0027473 k( 249) = ( 0.6289752 0.3710248 0.0000000), wk = 0.0027473 k( 250) = ( 0.6231127 0.3768873 0.0000000), wk = 0.0027473 k( 251) = ( 0.6172502 0.3827498 0.0000000), wk = 0.0027473 k( 252) = ( 0.6113877 0.3886123 0.0000000), wk = 0.0027473 k( 253) = ( 0.6055252 0.3944748 0.0000000), wk = 0.0027473 k( 254) = ( 0.5996626 0.4003373 0.0000000), wk = 0.0027473 k( 255) = ( 0.5938001 0.4061999 0.0000000), wk = 0.0027473 k( 256) = ( 0.5879376 0.4120624 0.0000000), wk = 0.0027473 k( 257) = ( 0.5820751 0.4179249 0.0000000), wk = 0.0027473 k( 258) = ( 0.5762126 0.4237874 -0.0000000), wk = 0.0027473 k( 259) = ( 0.5703501 0.4296499 0.0000000), wk = 0.0027473 k( 260) = ( 0.5644876 0.4355124 0.0000000), wk = 0.0027473 k( 261) = ( 0.5586251 0.4413749 0.0000000), wk = 0.0027473 k( 262) = ( 0.5527626 0.4472374 0.0000000), wk = 0.0027473 k( 263) = ( 0.5469001 0.4530999 0.0000000), wk = 0.0027473 k( 264) = ( 0.5410376 0.4589624 0.0000000), wk = 0.0027473 k( 265) = ( 0.5351750 0.4648250 0.0000000), wk = 0.0027473 k( 266) = ( 0.5293125 0.4706875 -0.0000000), wk = 0.0027473 k( 267) = ( 0.5234500 0.4765500 0.0000000), wk = 0.0027473 k( 268) = ( 0.5175875 0.4824125 0.0000000), wk = 0.0027473 k( 269) = ( 0.5117250 0.4882750 0.0000000), wk = 0.0027473 k( 270) = ( 0.5058625 0.4941375 -0.0000000), wk = 0.0027473 k( 271) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0027473 k( 272) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0027473 k( 273) = ( 0.5074910 0.5074910 0.0127958), wk = 0.0027473 k( 274) = ( 0.5149820 0.5149820 0.0255916), wk = 0.0027473 k( 275) = ( 0.5224730 0.5224730 0.0383874), wk = 0.0027473 k( 276) = ( 0.5299639 0.5299639 0.0511832), wk = 0.0027473 k( 277) = ( 0.5374549 0.5374549 0.0639791), wk = 0.0027473 k( 278) = ( 0.5449459 0.5449459 0.0767749), wk = 0.0027473 k( 279) = ( 0.5524369 0.5524369 0.0895707), wk = 0.0027473 k( 280) = ( 0.5599279 0.5599279 0.1023665), wk = 0.0027473 k( 281) = ( 0.5674189 0.5674189 0.1151623), wk = 0.0027473 k( 282) = ( 0.5749098 0.5749098 0.1279581), wk = 0.0027473 k( 283) = ( 0.5824008 0.5824008 0.1407539), wk = 0.0027473 k( 284) = ( 0.5898918 0.5898918 0.1535497), wk = 0.0027473 k( 285) = ( 0.5973828 0.5973828 0.1663455), wk = 0.0027473 k( 286) = ( 0.6048738 0.6048738 0.1791414), wk = 0.0027473 k( 287) = ( 0.6123648 0.6123648 0.1919372), wk = 0.0027473 k( 288) = ( 0.6198557 0.6198557 0.2047330), wk = 0.0027473 k( 289) = ( 0.6273467 0.6273467 0.2175288), wk = 0.0027473 k( 290) = ( 0.6348377 0.6348377 0.2303246), wk = 0.0027473 k( 291) = ( 0.6348377 0.6348377 0.2303246), wk = 0.0027473 k( 292) = ( 0.6314668 0.6314668 0.2370665), wk = 0.0027473 k( 293) = ( 0.6280958 0.6280958 0.2438084), wk = 0.0027473 k( 294) = ( 0.6247249 0.6247249 0.2505502), wk = 0.0027473 k( 295) = ( 0.6213539 0.6213539 0.2572921), wk = 0.0027473 k( 296) = ( 0.6179830 0.6179830 0.2640340), wk = 0.0027473 k( 297) = ( 0.6146120 0.6146120 0.2707759), wk = 0.0027473 k( 298) = ( 0.6112411 0.6112411 0.2775178), wk = 0.0027473 k( 299) = ( 0.6078702 0.6078702 0.2842597), wk = 0.0027473 k( 300) = ( 0.6044992 0.6044992 0.2910016), wk = 0.0027473 k( 301) = ( 0.6011283 0.6011283 0.2977434), wk = 0.0027473 k( 302) = ( 0.5977573 0.5977573 0.3044853), wk = 0.0027473 k( 303) = ( 0.5943864 0.5943864 0.3112272), wk = 0.0027473 k( 304) = ( 0.5910154 0.5910154 0.3179691), wk = 0.0027473 k( 305) = ( 0.5876445 0.5876445 0.3247110), wk = 0.0027473 k( 306) = ( 0.5842736 0.5842736 0.3314529), wk = 0.0027473 k( 307) = ( 0.5809026 0.5809026 0.3381947), wk = 0.0027473 k( 308) = ( 0.5775317 0.5775317 0.3449366), wk = 0.0027473 k( 309) = ( 0.5741607 0.5741607 0.3516785), wk = 0.0027473 k( 310) = ( 0.5707898 0.5707898 0.3584204), wk = 0.0027473 k( 311) = ( 0.5674189 0.5674189 0.3651623), wk = 0.0027473 k( 312) = ( 0.5640479 0.5640479 0.3719042), wk = 0.0027473 k( 313) = ( 0.5606770 0.5606770 0.3786461), wk = 0.0027473 k( 314) = ( 0.5573060 0.5573060 0.3853879), wk = 0.0027473 k( 315) = ( 0.5539351 0.5539351 0.3921298), wk = 0.0027473 k( 316) = ( 0.5505641 0.5505641 0.3988717), wk = 0.0027473 k( 317) = ( 0.5471932 0.5471932 0.4056136), wk = 0.0027473 k( 318) = ( 0.5438222 0.5438222 0.4123555), wk = 0.0027473 k( 319) = ( 0.5404513 0.5404513 0.4190974), wk = 0.0027473 k( 320) = ( 0.5370804 0.5370804 0.4258393), wk = 0.0027473 k( 321) = ( 0.5337094 0.5337094 0.4325811), wk = 0.0027473 k( 322) = ( 0.5303385 0.5303385 0.4393230), wk = 0.0027473 k( 323) = ( 0.5269675 0.5269675 0.4460649), wk = 0.0027473 k( 324) = ( 0.5235966 0.5235966 0.4528068), wk = 0.0027473 k( 325) = ( 0.5202257 0.5202257 0.4595487), wk = 0.0027473 k( 326) = ( 0.5168547 0.5168547 0.4662906), wk = 0.0027473 k( 327) = ( 0.5134838 0.5134838 0.4730325), wk = 0.0027473 k( 328) = ( 0.5101128 0.5101128 0.4797743), wk = 0.0027473 k( 329) = ( 0.5067419 0.5067419 0.4865162), wk = 0.0027473 k( 330) = ( 0.5033709 0.5033709 0.4932581), wk = 0.0027473 k( 331) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027473 k( 332) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0027473 k( 333) = ( 0.5084274 0.0114113 0.0114113), wk = 0.0027473 k( 334) = ( 0.5168547 0.0228226 0.0228226), wk = 0.0027473 k( 335) = ( 0.5252821 0.0342340 0.0342340), wk = 0.0027473 k( 336) = ( 0.5337094 0.0456453 0.0456453), wk = 0.0027473 k( 337) = ( 0.5421368 0.0570566 0.0570566), wk = 0.0027473 k( 338) = ( 0.5505641 0.0684679 0.0684679), wk = 0.0027473 k( 339) = ( 0.5589915 0.0798793 0.0798793), wk = 0.0027473 k( 340) = ( 0.5674189 0.0912906 0.0912906), wk = 0.0027473 k( 341) = ( 0.5758462 0.1027019 0.1027019), wk = 0.0027473 k( 342) = ( 0.5842736 0.1141132 0.1141132), wk = 0.0027473 k( 343) = ( 0.5927009 0.1255245 0.1255245), wk = 0.0027473 k( 344) = ( 0.6011283 0.1369359 0.1369359), wk = 0.0027473 k( 345) = ( 0.6095556 0.1483472 0.1483472), wk = 0.0027473 k( 346) = ( 0.6179830 0.1597585 0.1597585), wk = 0.0027473 k( 347) = ( 0.6264104 0.1711698 0.1711698), wk = 0.0027473 k( 348) = ( 0.6348377 0.1825811 0.1825812), wk = 0.0027473 k( 349) = ( 0.6432651 0.1939925 0.1939925), wk = 0.0027473 k( 350) = ( 0.6516924 0.2054038 0.2054038), wk = 0.0027473 k( 351) = ( 0.6601198 0.2168151 0.2168151), wk = 0.0027473 k( 352) = ( 0.6685471 0.2282264 0.2282264), wk = 0.0027473 k( 353) = ( 0.6769745 0.2396378 0.2396378), wk = 0.0027473 k( 354) = ( 0.6854018 0.2510491 0.2510491), wk = 0.0027473 k( 355) = ( 0.6938292 0.2624604 0.2624604), wk = 0.0027473 k( 356) = ( 0.7022566 0.2738717 0.2738717), wk = 0.0027473 k( 357) = ( 0.7106839 0.2852830 0.2852830), wk = 0.0027473 k( 358) = ( 0.7191113 0.2966944 0.2966944), wk = 0.0027473 k( 359) = ( 0.7275386 0.3081057 0.3081057), wk = 0.0027473 k( 360) = ( 0.7359660 0.3195170 0.3195170), wk = 0.0027473 k( 361) = ( 0.7443933 0.3309283 0.3309283), wk = 0.0027473 k( 362) = ( 0.7528207 0.3423396 0.3423397), wk = 0.0027473 k( 363) = ( 0.7612481 0.3537510 0.3537510), wk = 0.0027473 k( 364) = ( 0.7696754 0.3651623 0.3651623), wk = 0.0027473 Dense grid: 5229 G-vectors FFT dimensions: ( 25, 25, 25) Smooth grid: 3505 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 26, 18) NL pseudopotentials 0.01 Mb ( 13, 28) Each V/rho on FFT grid 0.01 Mb ( 625) Each G-vector array 0.00 Mb ( 145) G-vector shells 0.00 Mb ( 134) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.03 Mb ( 26, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 28, 2, 18) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./As.save/charge-density.dat Starting wfc are 16 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.3 secs Computing kpt #: 2 total cpu time spent up to now is 1.4 secs Computing kpt #: 3 total cpu time spent up to now is 1.5 secs Computing kpt #: 4 total cpu time spent up to now is 1.6 secs Computing kpt #: 5 total cpu time spent up to now is 1.7 secs Computing kpt #: 6 total cpu time spent up to now is 1.7 secs Computing kpt #: 7 total cpu time spent up to now is 1.8 secs Computing kpt #: 8 total cpu time spent up to now is 1.9 secs Computing kpt #: 9 total cpu time spent up to now is 1.9 secs Computing kpt #: 10 total cpu time spent up to now is 2.0 secs Computing kpt #: 11 total cpu time spent up to now is 2.0 secs Computing kpt #: 12 total cpu time spent up to now is 2.1 secs Computing kpt #: 13 total cpu time spent up to now is 2.1 secs Computing kpt #: 14 total cpu time spent up to now is 2.2 secs Computing kpt #: 15 total cpu time spent up to now is 2.2 secs Computing kpt #: 16 total cpu time spent up to now is 2.3 secs Computing kpt #: 17 total cpu time spent up to now is 2.3 secs Computing kpt #: 18 total cpu time spent up to now is 2.4 secs Computing kpt #: 19 total cpu time spent up to now is 2.4 secs Computing kpt #: 20 total cpu time spent up to now is 2.5 secs Computing kpt #: 21 total cpu time spent up to now is 2.5 secs Computing kpt #: 22 total cpu time spent up to now is 2.6 secs Computing kpt #: 23 total cpu time spent up to now is 2.6 secs Computing kpt #: 24 total cpu time spent up to now is 2.7 secs Computing kpt #: 25 total cpu time spent up to now is 2.7 secs Computing kpt #: 26 total cpu time spent up to now is 2.8 secs Computing kpt #: 27 total cpu time spent up to now is 2.8 secs Computing kpt #: 28 total cpu time spent up to now is 2.9 secs Computing kpt #: 29 total cpu time spent up to now is 2.9 secs Computing kpt #: 30 total cpu time spent up to now is 3.0 secs Computing kpt #: 31 total cpu time spent up to now is 3.0 secs Computing kpt #: 32 total cpu time spent up to now is 3.1 secs Computing kpt #: 33 total cpu time spent up to now is 3.1 secs Computing kpt #: 34 total cpu time spent up to now is 3.2 secs Computing kpt #: 35 total cpu time spent up to now is 3.3 secs Computing kpt #: 36 total cpu time spent up to now is 3.3 secs Computing kpt #: 37 total cpu time spent up to now is 3.4 secs Computing kpt #: 38 total cpu time spent up to now is 3.4 secs Computing kpt #: 39 total cpu time spent up to now is 3.5 secs Computing kpt #: 40 total cpu time spent up to now is 3.5 secs Computing kpt #: 41 total cpu time spent up to now is 3.6 secs Computing kpt #: 42 total cpu time spent up to now is 3.6 secs Computing kpt #: 43 total cpu time spent up to now is 3.7 secs Computing kpt #: 44 total cpu time spent up to now is 3.7 secs Computing kpt #: 45 total cpu time spent up to now is 3.8 secs Computing kpt #: 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kpt #: 62 total cpu time spent up to now is 4.9 secs Computing kpt #: 63 total cpu time spent up to now is 5.0 secs Computing kpt #: 64 total cpu time spent up to now is 5.0 secs Computing kpt #: 65 total cpu time spent up to now is 5.1 secs Computing kpt #: 66 total cpu time spent up to now is 5.1 secs Computing kpt #: 67 total cpu time spent up to now is 5.2 secs Computing kpt #: 68 total cpu time spent up to now is 5.3 secs Computing kpt #: 69 total cpu time spent up to now is 5.3 secs Computing kpt #: 70 total cpu time spent up to now is 5.4 secs Computing kpt #: 71 total cpu time spent up to now is 5.4 secs Computing kpt #: 72 total cpu time spent up to now is 5.5 secs Computing kpt #: 73 total cpu time spent up to now is 5.5 secs Computing kpt #: 74 total cpu time spent up to now is 5.6 secs Computing kpt #: 75 total cpu time spent up to now is 5.6 secs Computing kpt #: 76 total cpu time spent up to now is 5.7 secs Computing kpt #: 77 total cpu time spent up to now is 5.7 secs Computing kpt #: 78 total cpu time spent up to now is 5.8 secs Computing kpt #: 79 total cpu time spent up to now is 5.8 secs Computing kpt #: 80 total cpu time spent up to now is 5.9 secs Computing kpt #: 81 total cpu time spent up to now is 5.9 secs Computing kpt #: 82 total cpu time spent up to now is 6.0 secs Computing kpt #: 83 total cpu time spent up to now is 6.0 secs Computing kpt #: 84 total cpu time spent up to now is 6.1 secs Computing kpt #: 85 total cpu time spent up to now is 6.1 secs Computing kpt #: 86 total cpu time spent up to now is 6.2 secs Computing kpt #: 87 total cpu time spent up to now is 6.2 secs Computing kpt #: 88 total cpu time spent up to now is 6.3 secs Computing kpt #: 89 total cpu time spent up to now is 6.3 secs Computing kpt #: 90 total cpu time spent up to now is 6.4 secs Computing kpt #: 91 total cpu time spent up to now is 6.4 secs Computing kpt #: 92 total cpu time spent up to now is 6.5 secs Computing kpt #: 93 total cpu time spent up to now is 6.5 secs Computing kpt #: 94 total cpu time spent up to now is 6.6 secs Computing kpt #: 95 total cpu time spent up to now is 6.6 secs Computing kpt #: 96 total cpu time spent up to now is 6.7 secs Computing kpt #: 97 total cpu time spent up to now is 6.7 secs Computing kpt #: 98 total cpu time spent up to now is 6.8 secs Computing kpt #: 99 total cpu time spent up to now is 6.8 secs Computing kpt #: 100 total cpu time spent up to now is 6.9 secs Computing kpt #: 101 total cpu time spent up to now is 6.9 secs Computing kpt #: 102 total cpu time spent up to now is 7.0 secs Computing kpt #: 103 total cpu time spent up to now is 7.0 secs Computing kpt #: 104 total cpu time spent up to now is 7.1 secs Computing kpt #: 105 total cpu time spent up to now is 7.1 secs Computing kpt #: 106 total cpu time spent up to now is 7.2 secs Computing kpt #: 107 total cpu time spent up to now is 7.3 secs Computing kpt #: 108 total cpu time spent up to now is 7.3 secs Computing kpt #: 109 total cpu time spent up to now is 7.4 secs Computing kpt #: 110 total cpu time spent up to now is 7.5 secs Computing kpt #: 111 total cpu time spent up to now is 7.5 secs Computing kpt #: 112 total cpu time spent up to now is 7.6 secs Computing kpt #: 113 total cpu time spent up to now is 7.6 secs Computing kpt #: 114 total cpu time spent up to now is 7.7 secs Computing kpt #: 115 total cpu time spent up to now is 7.7 secs Computing kpt #: 116 total cpu time spent up to now is 7.8 secs Computing kpt #: 117 total cpu time spent up to now is 7.9 secs Computing kpt #: 118 total cpu time spent up to now is 7.9 secs Computing kpt #: 119 total cpu time spent up to now is 8.0 secs Computing kpt #: 120 total cpu time spent up to now is 8.0 secs Computing kpt #: 121 total cpu time spent up to now is 8.1 secs Computing kpt #: 122 total cpu time spent up to now is 8.1 secs Computing kpt #: 123 total cpu time spent up to now is 8.2 secs Computing kpt #: 124 total cpu time spent up to now is 8.2 secs Computing kpt #: 125 total cpu time spent up to now is 8.3 secs Computing kpt #: 126 total cpu time spent up to now is 8.3 secs Computing kpt #: 127 total cpu time spent up to now is 8.4 secs Computing kpt #: 128 total cpu time spent up to now is 8.4 secs Computing kpt #: 129 total cpu time spent up to now is 8.5 secs Computing kpt #: 130 total cpu time spent up to now is 8.5 secs Computing kpt #: 131 total cpu time spent up to now is 8.6 secs Computing kpt #: 132 total cpu time spent up to now is 8.6 secs Computing kpt #: 133 total cpu time spent up to now is 8.7 secs Computing kpt #: 134 total cpu time spent up to now is 8.7 secs Computing kpt #: 135 total cpu time spent up to now is 8.8 secs Computing kpt #: 136 total cpu time spent up to now is 8.8 secs Computing kpt #: 137 total cpu time spent up to now is 8.9 secs Computing kpt #: 138 total cpu time spent up to now is 8.9 secs Computing kpt #: 139 total cpu time spent up to now is 9.0 secs Computing kpt #: 140 total cpu time spent up to now is 9.0 secs Computing kpt #: 141 total cpu time spent up to now is 9.1 secs Computing kpt #: 142 total cpu time spent up to now is 9.1 secs Computing kpt #: 143 total cpu time spent up to now is 9.1 secs Computing kpt #: 144 total cpu time spent up to now is 9.2 secs Computing kpt #: 145 total cpu time spent up to now is 9.2 secs Computing kpt #: 146 total cpu time spent up to now is 9.3 secs Computing kpt #: 147 total cpu time spent up to now is 9.3 secs Computing kpt #: 148 total cpu time spent up to now is 9.4 secs Computing kpt #: 149 total cpu time spent up to now is 9.4 secs Computing kpt #: 150 total cpu time spent up to now is 9.5 secs Computing kpt #: 151 total cpu time spent up to now is 9.5 secs Computing kpt #: 152 total cpu time spent up to now is 9.5 secs Computing kpt #: 153 total cpu time spent up to now is 9.6 secs Computing kpt #: 154 total cpu time spent up to now is 9.6 secs Computing kpt #: 155 total cpu time spent up to now is 9.7 secs Computing kpt #: 156 total cpu time spent up to now is 9.7 secs Computing kpt #: 157 total cpu time spent up to now is 9.8 secs Computing kpt #: 158 total cpu time spent up to now is 9.8 secs Computing kpt #: 159 total cpu time spent up to now is 9.9 secs Computing kpt #: 160 total cpu time spent up to now is 9.9 secs Computing kpt #: 161 total cpu time spent up to now is 10.0 secs Computing kpt #: 162 total cpu time spent up to now is 10.0 secs Computing kpt #: 163 total cpu time spent up to now is 10.1 secs Computing kpt #: 164 total cpu time spent up to now is 10.1 secs Computing kpt #: 165 total cpu time spent up to now is 10.2 secs Computing kpt #: 166 total cpu time spent up to now is 10.2 secs Computing kpt #: 167 total cpu time spent up to now is 10.2 secs Computing kpt #: 168 total cpu time spent up to now is 10.3 secs Computing kpt #: 169 total cpu time spent up to now is 10.3 secs Computing kpt #: 170 total cpu time spent up to now is 10.4 secs Computing kpt #: 171 total cpu time spent up to now is 10.4 secs Computing kpt #: 172 total cpu time spent up to now is 10.5 secs Computing kpt #: 173 total cpu time spent up to now is 10.5 secs Computing kpt #: 174 total cpu time spent up to now is 10.6 secs Computing kpt #: 175 total cpu time spent up to now is 10.7 secs Computing kpt #: 176 total cpu time spent up to now is 10.7 secs Computing kpt #: 177 total cpu time spent up to now is 10.8 secs Computing kpt #: 178 total cpu time spent up to now is 10.9 secs Computing kpt #: 179 total cpu time spent up to now is 11.0 secs Computing kpt #: 180 total cpu time spent up to now is 11.1 secs Computing kpt #: 181 total cpu time spent up to now is 11.2 secs Computing kpt #: 182 total cpu time spent up to now is 11.3 secs Computing kpt #: 183 total cpu time spent up to now is 11.4 secs Computing kpt #: 184 total cpu time spent up to now is 11.5 secs Computing kpt #: 185 total cpu time spent up to now is 11.6 secs Computing kpt #: 186 total cpu time spent up to now is 11.7 secs Computing kpt #: 187 total cpu time spent up to now is 11.8 secs Computing kpt #: 188 total cpu time spent up to now is 11.9 secs Computing kpt #: 189 total cpu time spent up to now is 12.0 secs Computing kpt #: 190 total cpu time spent up to now is 12.1 secs Computing kpt #: 191 total cpu time spent up to now is 12.1 secs Computing kpt #: 192 total cpu time spent up to now is 12.2 secs Computing kpt #: 193 total cpu time spent up to now is 12.3 secs Computing kpt #: 194 total cpu time spent up to now is 12.4 secs Computing kpt #: 195 total cpu time spent up to now is 12.4 secs Computing kpt #: 196 total cpu time spent up to now is 12.5 secs Computing kpt #: 197 total cpu time spent up to now is 12.6 secs Computing kpt #: 198 total cpu time spent up to now is 12.6 secs Computing kpt #: 199 total cpu time spent up to now is 12.7 secs Computing kpt #: 200 total cpu time spent up to now is 12.8 secs Computing kpt #: 201 total cpu time spent up to now is 12.8 secs Computing kpt #: 202 total cpu time spent up to now is 12.9 secs Computing kpt #: 203 total cpu time spent up to now is 12.9 secs Computing kpt #: 204 total cpu time spent up to now is 13.0 secs Computing kpt #: 205 total cpu time spent up to now is 13.0 secs Computing kpt #: 206 total cpu time spent up to now is 13.1 secs Computing kpt #: 207 total cpu time spent up to now is 13.2 secs Computing kpt #: 208 total cpu time spent up to now is 13.2 secs Computing kpt #: 209 total cpu time spent up to now is 13.3 secs Computing kpt #: 210 total cpu time spent up to now is 13.3 secs Computing kpt #: 211 total cpu time spent up to now is 13.4 secs Computing kpt #: 212 total cpu time spent up to now is 13.4 secs Computing kpt #: 213 total cpu time spent up to now is 13.5 secs Computing kpt #: 214 total cpu time spent up to now is 13.5 secs Computing kpt #: 215 total cpu time spent up to now is 13.6 secs Computing kpt #: 216 total cpu time spent up to now is 13.6 secs Computing kpt #: 217 total cpu time spent up to now is 13.7 secs Computing kpt #: 218 total cpu time spent up to now is 13.7 secs Computing kpt #: 219 total cpu time spent up to now is 13.8 secs Computing kpt #: 220 total cpu time spent up to now is 13.8 secs Computing kpt #: 221 total cpu time spent up to now is 13.9 secs Computing kpt #: 222 total cpu time spent up to now is 13.9 secs Computing kpt #: 223 total cpu time spent up to now is 14.0 secs Computing kpt #: 224 total cpu time spent up to now is 14.0 secs Computing kpt #: 225 total cpu time spent up to now is 14.1 secs Computing kpt #: 226 total cpu time spent up to now is 14.1 secs Computing kpt #: 227 total cpu time spent up to now is 14.1 secs Computing kpt #: 228 total cpu time spent up to now is 14.2 secs Computing kpt #: 229 total cpu time spent up to now is 14.2 secs Computing kpt #: 230 total cpu time spent up to now is 14.3 secs Computing kpt #: 231 total cpu time spent up to now is 14.3 secs Computing kpt #: 232 total cpu time spent up to now is 14.4 secs Computing kpt #: 233 total cpu time spent up to now is 14.4 secs Computing kpt #: 234 total cpu time spent up to now is 14.5 secs Computing kpt #: 235 total cpu time spent up to now is 14.5 secs Computing kpt #: 236 total cpu time spent up to now is 14.6 secs Computing kpt #: 237 total cpu time spent up to now is 14.6 secs Computing kpt #: 238 total cpu time spent up to now is 14.7 secs Computing kpt #: 239 total cpu time spent up to now is 14.7 secs Computing kpt #: 240 total cpu time spent up to now is 14.9 secs Computing kpt #: 241 total cpu time spent up to now is 14.9 secs Computing kpt #: 242 total cpu time spent up to now is 15.0 secs Computing kpt #: 243 total cpu time spent up to now is 15.0 secs Computing kpt #: 244 total cpu time spent up to now is 15.1 secs Computing kpt #: 245 total cpu time spent up to now is 15.1 secs Computing kpt #: 246 total cpu time spent up to now is 15.1 secs Computing kpt #: 247 total cpu time spent up to now is 15.2 secs Computing kpt #: 248 total cpu time spent up to now is 15.2 secs Computing kpt #: 249 total cpu time spent up to now is 15.3 secs Computing kpt #: 250 total cpu time spent up to now is 15.3 secs Computing kpt #: 251 total cpu time spent up to now is 15.4 secs Computing kpt #: 252 total cpu time spent up to now is 15.4 secs Computing kpt #: 253 total cpu time spent up to now is 15.5 secs Computing kpt #: 254 total cpu time spent up to now is 15.5 secs Computing kpt #: 255 total cpu time spent up to now is 15.5 secs Computing kpt #: 256 total cpu time spent up to now is 15.6 secs Computing kpt #: 257 total cpu time spent up to now is 15.6 secs Computing kpt #: 258 total cpu time spent up to now is 15.7 secs Computing kpt #: 259 total cpu time spent up to now is 15.7 secs Computing kpt #: 260 total cpu time spent up to now is 15.8 secs Computing kpt #: 261 total cpu time spent up to now is 15.8 secs Computing kpt #: 262 total cpu time spent up to now is 15.8 secs Computing kpt #: 263 total cpu time spent up to now is 15.9 secs Computing kpt #: 264 total cpu time spent up to now is 15.9 secs Computing kpt #: 265 total cpu time spent up to now is 16.0 secs Computing kpt #: 266 total cpu time spent up to now is 16.0 secs Computing kpt #: 267 total cpu time spent up to now is 16.1 secs Computing kpt #: 268 total cpu time spent up to now is 16.1 secs Computing kpt #: 269 total cpu time spent up to now is 16.1 secs Computing kpt #: 270 total cpu time spent up to now is 16.2 secs Computing kpt #: 271 total cpu time spent up to now is 16.2 secs Computing kpt #: 272 total cpu time spent up to now is 16.3 secs Computing kpt #: 273 total cpu time spent up to now is 16.3 secs Computing kpt #: 274 total cpu time spent up to now is 16.3 secs Computing kpt #: 275 total cpu time spent up to now is 16.4 secs Computing kpt #: 276 total cpu time spent up to now is 16.4 secs Computing kpt #: 277 total cpu time spent up to now is 16.5 secs Computing kpt #: 278 total cpu time spent up to now is 16.5 secs Computing kpt #: 279 total cpu time spent up to now is 16.6 secs Computing kpt #: 280 total cpu time spent up to now is 16.6 secs Computing kpt #: 281 total cpu time spent up to now is 16.7 secs Computing kpt #: 282 total cpu time spent up to now is 16.7 secs Computing kpt #: 283 total cpu time spent up to now is 16.7 secs Computing kpt #: 284 total cpu time spent up to now is 16.8 secs Computing kpt #: 285 total cpu time spent up to now is 16.8 secs Computing kpt #: 286 total cpu time spent up to now is 16.9 secs Computing kpt #: 287 total cpu time spent up to now is 16.9 secs Computing kpt #: 288 total cpu time spent up to now is 17.0 secs Computing kpt #: 289 total cpu time spent up to now is 17.0 secs Computing kpt #: 290 total cpu time spent up to now is 17.0 secs Computing kpt #: 291 total cpu time spent up to now is 17.1 secs Computing kpt #: 292 total cpu time spent up to now is 17.1 secs Computing kpt #: 293 total cpu time spent up to now is 17.2 secs Computing kpt #: 294 total cpu time spent up to now is 17.2 secs Computing kpt #: 295 total cpu time spent up to now is 17.3 secs Computing kpt #: 296 total cpu time spent up to now is 17.3 secs Computing kpt #: 297 total cpu time spent up to now is 17.4 secs Computing kpt #: 298 total cpu time spent up to now is 17.4 secs Computing kpt #: 299 total cpu time spent up to now is 17.5 secs Computing kpt #: 300 total cpu time spent up to now is 17.5 secs Computing kpt #: 301 total cpu time spent up to now is 17.6 secs Computing kpt #: 302 total cpu time spent up to now is 17.6 secs Computing kpt #: 303 total cpu time spent up to now is 17.7 secs Computing kpt #: 304 total cpu time spent up to now is 17.7 secs Computing kpt #: 305 total cpu time spent up to now is 17.7 secs Computing kpt #: 306 total cpu time spent up to now is 17.8 secs Computing kpt #: 307 total cpu time spent up to now is 17.8 secs Computing kpt #: 308 total cpu time spent up to now is 17.9 secs Computing kpt #: 309 total cpu time spent up to now is 17.9 secs Computing kpt #: 310 total cpu time spent up to now is 18.0 secs Computing kpt #: 311 total cpu time spent up to now is 18.0 secs Computing kpt #: 312 total cpu time spent up to now is 18.1 secs Computing kpt #: 313 total cpu time spent up to now is 18.1 secs Computing kpt #: 314 total cpu time spent up to now is 18.2 secs Computing kpt #: 315 total cpu time spent up to now is 18.2 secs Computing kpt #: 316 total cpu time spent up to now is 18.3 secs Computing kpt #: 317 total cpu time spent up to now is 18.3 secs Computing kpt #: 318 total cpu time spent up to now is 18.4 secs Computing kpt #: 319 total cpu time spent up to now is 18.4 secs Computing kpt #: 320 total cpu time spent up to now is 18.5 secs Computing kpt #: 321 total cpu time spent up to now is 18.5 secs Computing kpt #: 322 total cpu time spent up to now is 18.6 secs Computing kpt #: 323 total cpu time spent up to now is 18.6 secs Computing kpt #: 324 total cpu time spent up to now is 18.7 secs Computing kpt #: 325 total cpu time spent up to now is 18.7 secs Computing kpt #: 326 total cpu time spent up to now is 18.8 secs Computing kpt #: 327 total cpu time spent up to now is 18.8 secs Computing kpt #: 328 total cpu time spent up to now is 18.9 secs Computing kpt #: 329 total cpu time spent up to now is 18.9 secs Computing kpt #: 330 total cpu time spent up to now is 19.0 secs Computing kpt #: 331 total cpu time spent up to now is 19.0 secs Computing kpt #: 332 total cpu time spent up to now is 19.1 secs Computing kpt #: 333 total cpu time spent up to now is 19.1 secs Computing kpt #: 334 total cpu time spent up to now is 19.2 secs Computing kpt #: 335 total cpu time spent up to now is 19.2 secs Computing kpt #: 336 total cpu time spent up to now is 19.3 secs Computing kpt #: 337 total cpu time spent up to now is 19.3 secs Computing kpt #: 338 total cpu time spent up to now is 19.4 secs Computing kpt #: 339 total cpu time spent up to now is 19.4 secs Computing kpt #: 340 total cpu time spent up to now is 19.5 secs Computing kpt #: 341 total cpu time spent up to now is 19.6 secs Computing kpt #: 342 total cpu time spent up to now is 19.6 secs Computing kpt #: 343 total cpu time spent up to now is 19.7 secs Computing kpt #: 344 total cpu time spent up to now is 19.7 secs Computing kpt #: 345 total cpu time spent up to now is 19.8 secs Computing kpt #: 346 total cpu time spent up to now is 19.8 secs Computing kpt #: 347 total cpu time spent up to now is 19.9 secs Computing kpt #: 348 total cpu time spent up to now is 19.9 secs Computing kpt #: 349 total cpu time spent up to now is 20.0 secs Computing kpt #: 350 total cpu time spent up to now is 20.0 secs Computing kpt #: 351 total cpu time spent up to now is 20.1 secs Computing kpt #: 352 total cpu time spent up to now is 20.1 secs Computing kpt #: 353 total cpu time spent up to now is 20.2 secs Computing kpt #: 354 total cpu time spent up to now is 20.2 secs Computing kpt #: 355 total cpu time spent up to now is 20.3 secs Computing kpt #: 356 total cpu time spent up to now is 20.3 secs Computing kpt #: 357 total cpu time spent up to now is 20.3 secs Computing kpt #: 358 total cpu time spent up to now is 20.4 secs Computing kpt #: 359 total cpu time spent up to now is 20.4 secs Computing kpt #: 360 total cpu time spent up to now is 20.5 secs Computing kpt #: 361 total cpu time spent up to now is 20.5 secs Computing kpt #: 362 total cpu time spent up to now is 20.6 secs Computing kpt #: 363 total cpu time spent up to now is 20.6 secs Computing kpt #: 364 total cpu time spent up to now is 20.7 secs ethr = 1.00E-07, avg # of iterations = 13.9 total cpu time spent up to now is 20.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 441 PWs) bands (ev): -7.4311 -7.4311 1.8287 1.8287 5.1044 5.1044 5.5486 5.5486 5.7280 5.7280 9.2429 9.2429 10.4641 10.4641 10.6983 10.6983 14.6080 14.6080 k = 0.0098-0.0071-0.0048 ( 441 PWs) bands (ev): -7.4298 -7.4298 1.8239 1.8239 5.1053 5.1053 5.5476 5.5476 5.7264 5.7264 9.2467 9.2467 10.4624 10.4624 10.6963 10.6963 14.6000 14.6000 k = 0.0196-0.0142-0.0096 ( 435 PWs) bands (ev): -7.4260 -7.4260 1.8097 1.8097 5.1079 5.1079 5.5448 5.5448 5.7216 5.7216 9.2588 9.2588 10.4582 10.4582 10.6913 10.6913 14.5759 14.5759 k = 0.0294-0.0212-0.0144 ( 437 PWs) bands (ev): -7.4196 -7.4196 1.7860 1.7860 5.1119 5.1119 5.5400 5.5400 5.7137 5.7137 9.2771 9.2771 10.4495 10.4495 10.6817 10.6817 14.5226 14.5226 k = 0.0392-0.0283-0.0192 ( 437 PWs) bands (ev): -7.4106 -7.4106 1.7531 1.7531 5.1167 5.1167 5.5339 5.5339 5.7034 5.7034 9.3015 9.3015 10.4372 10.4372 10.6690 10.6690 14.4467 14.4467 k = 0.0490-0.0354-0.0240 ( 437 PWs) bands (ev): -7.3990 -7.3990 1.7112 1.7112 5.1217 5.1217 5.5268 5.5268 5.6914 5.6914 9.3310 9.3310 10.4211 10.4211 10.6536 10.6536 14.3546 14.3546 k = 0.0588-0.0425-0.0288 ( 437 PWs) bands (ev): -7.3848 -7.3848 1.6606 1.6606 5.1260 5.1260 5.5192 5.5192 5.6785 5.6785 9.3641 9.3641 10.4013 10.4013 10.6359 10.6359 14.2514 14.2514 k = 0.0686-0.0496-0.0336 ( 437 PWs) bands (ev): -7.3681 -7.3681 1.6017 1.6017 5.1284 5.1284 5.5116 5.5116 5.6657 5.6657 9.3991 9.3991 10.3781 10.3781 10.6165 10.6165 14.1420 14.1420 k = 0.0784-0.0566-0.0384 ( 439 PWs) bands (ev): -7.3488 -7.3488 1.5349 1.5349 5.1281 5.1281 5.5038 5.5038 5.6544 5.6544 9.4338 9.4338 10.3521 10.3521 10.5953 10.5953 14.0305 14.0305 k = 0.0882-0.0637-0.0432 ( 439 PWs) bands (ev): -7.3270 -7.3270 1.4605 1.4605 5.1241 5.1241 5.4957 5.4957 5.6464 5.6464 9.4660 9.4660 10.3243 10.3243 10.5726 10.5726 13.9213 13.9213 k = 0.0980-0.0708-0.0480 ( 439 PWs) bands (ev): -7.3026 -7.3026 1.3789 1.3789 5.1160 5.1160 5.4861 5.4861 5.6436 5.6436 9.4933 9.4933 10.2958 10.2958 10.5482 10.5482 13.8171 13.8171 k = 0.1078-0.0779-0.0529 ( 437 PWs) bands (ev): -7.2756 -7.2756 1.2907 1.2907 5.1038 5.1038 5.4741 5.4741 5.6477 5.6477 9.5130 9.5130 10.2679 10.2679 10.5219 10.5219 13.7209 13.7209 k = 0.1176-0.0850-0.0577 ( 434 PWs) bands (ev): -7.2461 -7.2461 1.1962 1.1962 5.0879 5.0879 5.4589 5.4589 5.6591 5.6591 9.5235 9.5235 10.2417 10.2417 10.4938 10.4938 13.6349 13.6349 k = 0.1275-0.0920-0.0625 ( 434 PWs) bands (ev): -7.2141 -7.2141 1.0959 1.0959 5.0689 5.0689 5.4406 5.4406 5.6772 5.6772 9.5219 9.5219 10.2171 10.2171 10.4634 10.4634 13.5607 13.5607 k = 0.1373-0.0991-0.0673 ( 436 PWs) bands (ev): -7.1796 -7.1796 0.9901 0.9901 5.0476 5.0476 5.4197 5.4197 5.7010 5.7010 9.5080 9.5080 10.1936 10.1936 10.4307 10.4307 13.5000 13.5000 k = 0.1471-0.1062-0.0721 ( 434 PWs) bands (ev): -7.1425 -7.1425 0.8795 0.8795 5.0249 5.0249 5.3971 5.3971 5.7296 5.7296 9.4823 9.4823 10.1702 10.1702 10.3958 10.3958 13.4559 13.4559 k = 0.1569-0.1133-0.0769 ( 440 PWs) bands (ev): -7.1030 -7.1030 0.7642 0.7642 5.0010 5.0010 5.3727 5.3727 5.7616 5.7616 9.4451 9.4451 10.1446 10.1446 10.3579 10.3579 13.4262 13.4262 k = 0.1667-0.1203-0.0817 ( 439 PWs) bands (ev): -7.0609 -7.0609 0.6449 0.6449 4.9773 4.9773 5.3476 5.3476 5.7967 5.7967 9.3995 9.3995 10.1154 10.1154 10.3180 10.3180 13.4150 13.4150 k = 0.1765-0.1274-0.0865 ( 439 PWs) bands (ev): -7.0163 -7.0163 0.5219 0.5219 4.9539 4.9539 5.3217 5.3217 5.8340 5.8340 9.3466 9.3466 10.0809 10.0809 10.2751 10.2751 13.4215 13.4215 k = 0.1863-0.1345-0.0913 ( 439 PWs) bands (ev): -6.9693 -6.9693 0.3955 0.3955 4.9311 4.9311 5.2954 5.2954 5.8731 5.8731 9.2878 9.2878 10.0402 10.0402 10.2292 10.2292 13.4446 13.4446 k = 0.1961-0.1416-0.0961 ( 436 PWs) bands (ev): -6.9198 -6.9198 0.2662 0.2662 4.9093 4.9093 5.2688 5.2688 5.9135 5.9135 9.2245 9.2245 9.9930 9.9930 10.1804 10.1804 13.4836 13.4836 k = 0.2059-0.1487-0.1009 ( 438 PWs) bands (ev): -6.8679 -6.8679 0.1342 0.1342 4.8886 4.8886 5.2420 5.2420 5.9549 5.9549 9.1578 9.1578 9.9392 9.9392 10.1290 10.1290 13.5357 13.5357 k = 0.2157-0.1557-0.1057 ( 436 PWs) bands (ev): -6.8135 -6.8135 -0.0000 -0.0000 4.8694 4.8694 5.2151 5.2151 5.9972 5.9972 9.0885 9.0885 9.8793 9.8793 10.0757 10.0757 13.5995 13.5995 k = 0.2255-0.1628-0.1105 ( 440 PWs) bands (ev): -6.7568 -6.7568 -0.1363 -0.1363 4.8515 4.8515 5.1883 5.1883 6.0399 6.0399 9.0172 9.0172 9.8132 9.8132 10.0206 10.0206 13.6709 13.6709 k = 0.2353-0.1699-0.1153 ( 438 PWs) bands (ev): -6.6976 -6.6976 -0.2742 -0.2742 4.8353 4.8353 5.1618 5.1618 6.0832 6.0832 8.9448 8.9448 9.7420 9.7420 9.9655 9.9655 13.7476 13.7476 k = 0.2451-0.1770-0.1201 ( 438 PWs) bands (ev): -6.6361 -6.6361 -0.4135 -0.4135 4.8207 4.8207 5.1357 5.1357 6.1267 6.1267 8.8715 8.8715 9.6661 9.6661 9.9102 9.9102 13.8265 13.8265 k = 0.2549-0.1841-0.1249 ( 438 PWs) bands (ev): -6.5723 -6.5723 -0.5539 -0.5539 4.8077 4.8077 5.1099 5.1099 6.1704 6.1704 8.7977 8.7977 9.5863 9.5863 9.8552 9.8552 13.9054 13.9054 k = 0.2647-0.1911-0.1297 ( 436 PWs) bands (ev): -6.5061 -6.5061 -0.6950 -0.6950 4.7964 4.7964 5.0846 5.0846 6.2142 6.2142 8.7238 8.7238 9.5039 9.5039 9.8010 9.8010 13.9832 13.9832 k = 0.2745-0.1982-0.1345 ( 436 PWs) bands (ev): -6.4377 -6.4377 -0.8368 -0.8368 4.7867 4.7867 5.0600 5.0600 6.2580 6.2580 8.6500 8.6500 9.4191 9.4191 9.7476 9.7476 14.0600 14.0600 k = 0.2843-0.2053-0.1393 ( 436 PWs) bands (ev): -6.3671 -6.3671 -0.9790 -0.9790 4.7785 4.7785 5.0360 5.0360 6.3019 6.3019 8.5767 8.5767 9.3329 9.3329 9.6954 9.6954 14.1368 14.1368 k = 0.2941-0.2124-0.1441 ( 440 PWs) bands (ev): -6.2944 -6.2944 -1.1215 -1.1215 4.7717 4.7717 5.0126 5.0126 6.3455 6.3455 8.5040 8.5040 9.2457 9.2457 9.6444 9.6444 14.2136 14.2136 k = 0.3039-0.2195-0.1490 ( 440 PWs) bands (ev): -6.2195 -6.2195 -1.2637 -1.2637 4.7665 4.7665 4.9901 4.9901 6.3894 6.3894 8.4322 8.4322 9.1588 9.1588 9.5949 9.5949 14.2941 14.2941 k = 0.3137-0.2265-0.1538 ( 439 PWs) bands (ev): -6.1425 -6.1425 -1.4056 -1.4056 4.7627 4.7627 4.9685 4.9685 6.4332 6.4332 8.3615 8.3615 9.0724 9.0724 9.5469 9.5469 14.3780 14.3780 k = 0.3235-0.2336-0.1586 ( 441 PWs) bands (ev): -6.0635 -6.0635 -1.5469 -1.5469 4.7601 4.7601 4.9476 4.9476 6.4770 6.4770 8.2918 8.2918 8.9869 8.9869 9.5005 9.5005 14.4656 14.4656 k = 0.3333-0.2407-0.1634 ( 445 PWs) bands (ev): -5.9827 -5.9827 -1.6874 -1.6874 4.7586 4.7586 4.9279 4.9279 6.5207 6.5207 8.2235 8.2235 8.9025 8.9025 9.4561 9.4561 14.5577 14.5577 k = 0.3431-0.2478-0.1682 ( 445 PWs) bands (ev): -5.9000 -5.9000 -1.8270 -1.8270 4.7582 4.7582 4.9092 4.9092 6.5645 6.5645 8.1567 8.1567 8.8202 8.8202 9.4136 9.4136 14.6548 14.6548 k = 0.3529-0.2549-0.1730 ( 444 PWs) bands (ev): -5.8156 -5.8156 -1.9653 -1.9653 4.7587 4.7587 4.8917 4.8917 6.6085 6.6085 8.0917 8.0917 8.7402 8.7402 9.3731 9.3731 14.7568 14.7568 k = 0.3627-0.2619-0.1778 ( 441 PWs) bands (ev): -5.7296 -5.7296 -2.1021 -2.1021 4.7598 4.7598 4.8755 4.8755 6.6526 6.6526 8.0282 8.0282 8.6627 8.6627 9.3349 9.3349 14.8668 14.8668 k = 0.3725-0.2690-0.1826 ( 441 PWs) bands (ev): -5.6423 -5.6423 -2.2372 -2.2372 4.7614 4.7614 4.8606 4.8606 6.6968 6.6968 7.9665 7.9665 8.5879 8.5879 9.2989 9.2989 14.9792 14.9792 k = 0.3824-0.2761-0.1874 ( 441 PWs) bands (ev): -5.5539 -5.5539 -2.3702 -2.3702 4.7631 4.7631 4.8472 4.8472 6.7411 6.7411 7.9066 7.9066 8.5163 8.5163 9.2653 9.2653 15.0969 15.0969 k = 0.3922-0.2832-0.1922 ( 441 PWs) bands (ev): -5.4646 -5.4646 -2.5008 -2.5008 4.7647 4.7647 4.8355 4.8355 6.7856 6.7856 7.8485 7.8485 8.4481 8.4481 9.2340 9.2340 15.2196 15.2196 k = 0.4020-0.2903-0.1970 ( 441 PWs) bands (ev): -5.3749 -5.3749 -2.6285 -2.6285 4.7656 4.7656 4.8260 4.8260 6.8303 6.8303 7.7922 7.7922 8.3837 8.3837 9.2053 9.2053 15.3475 15.3475 k = 0.4118-0.2973-0.2018 ( 439 PWs) bands (ev): -5.2851 -5.2851 -2.7527 -2.7527 4.7653 4.7653 4.8190 4.8190 6.8753 6.8753 7.7377 7.7377 8.3236 8.3236 9.1794 9.1794 15.4803 15.4803 k = 0.4216-0.3044-0.2066 ( 438 PWs) bands (ev): -5.1960 -5.1960 -2.8728 -2.8728 4.7636 4.7636 4.8146 4.8146 6.9205 6.9205 7.6848 7.6848 8.2681 8.2681 9.1558 9.1558 15.6180 15.6180 k = 0.4314-0.3115-0.2114 ( 438 PWs) bands (ev): -5.1085 -5.1085 -2.9878 -2.9878 4.7602 4.7602 4.8126 4.8126 6.9659 6.9659 7.6332 7.6332 8.2176 8.2176 9.1346 9.1346 15.7628 15.7628 k = 0.4412-0.3186-0.2162 ( 440 PWs) bands (ev): -5.0237 -5.0237 -3.0966 -3.0966 4.7562 4.7562 4.8125 4.8125 7.0114 7.0114 7.5831 7.5831 8.1724 8.1724 9.1164 9.1164 15.9096 15.9096 k = 0.4510-0.3257-0.2210 ( 438 PWs) bands (ev): -4.9434 -4.9434 -3.1972 -3.1972 4.7521 4.7521 4.8135 4.8135 7.0571 7.0571 7.5342 7.5342 8.1334 8.1334 9.1009 9.1009 16.0611 16.0611 k = 0.4608-0.3327-0.2258 ( 437 PWs) bands (ev): -4.8698 -4.8698 -3.2874 -3.2874 4.7483 4.7483 4.8148 4.8148 7.1026 7.1026 7.4866 7.4866 8.1006 8.1006 9.0883 9.0883 16.2161 16.2161 k = 0.4706-0.3398-0.2306 ( 437 PWs) bands (ev): -4.8060 -4.8060 -3.3641 -3.3641 4.7451 4.7451 4.8162 4.8162 7.1480 7.1480 7.4397 7.4397 8.0748 8.0748 9.0784 9.0784 16.3742 16.3742 k = 0.4804-0.3469-0.2354 ( 435 PWs) bands (ev): -4.7558 -4.7558 -3.4235 -3.4235 4.7427 4.7427 4.8174 4.8174 7.1925 7.1925 7.3944 7.3944 8.0561 8.0561 9.0715 9.0715 16.5344 16.5344 k = 0.4902-0.3540-0.2402 ( 433 PWs) bands (ev): -4.7234 -4.7234 -3.4615 -3.4615 4.7414 4.7414 4.8181 4.8181 7.2335 7.2335 7.3529 7.3529 8.0450 8.0450 9.0673 9.0673 16.6925 16.6925 k = 0.5000-0.3610-0.2450 ( 434 PWs) bands (ev): -4.7122 -4.7122 -3.4746 -3.4746 4.7409 4.7409 4.8183 4.8183 7.2564 7.2564 7.3299 7.3299 8.0410 8.0410 9.0659 9.0659 16.7987 16.7987 k = 0.5000-0.3610-0.2450 ( 434 PWs) bands (ev): -4.7122 -4.7122 -3.4746 -3.4746 4.7409 4.7409 4.8183 4.8183 7.2564 7.2564 7.3299 7.3299 8.0410 8.0410 9.0659 9.0659 16.7987 16.7987 k = 0.5000-0.3538-0.2558 ( 432 PWs) bands (ev): -4.7109 -4.7109 -3.4744 -3.4744 4.7248 4.7248 4.8199 4.8199 7.2370 7.2370 7.3517 7.3517 8.0402 8.0402 9.0846 9.0846 16.7992 16.7992 k = 0.5000-0.3465-0.2665 ( 432 PWs) bands (ev): -4.7071 -4.7071 -3.4737 -3.4737 4.6777 4.6777 4.8238 4.8238 7.1852 7.1852 7.4101 7.4101 8.0387 8.0387 9.1373 9.1373 16.7994 16.7994 k = 0.5000-0.3392-0.2772 ( 432 PWs) bands (ev): -4.7008 -4.7008 -3.4727 -3.4727 4.6038 4.6038 4.8297 4.8297 7.1067 7.1067 7.5008 7.5008 8.0378 8.0378 9.2187 9.2187 16.7984 16.7984 k = 0.5000-0.3319-0.2880 ( 436 PWs) bands (ev): -4.6918 -4.6918 -3.4715 -3.4715 4.5082 4.5082 4.8375 4.8375 7.0059 7.0059 7.6181 7.6181 8.0394 8.0394 9.3218 9.3218 16.7957 16.7957 k = 0.5000-0.3246-0.2987 ( 434 PWs) bands (ev): -4.6803 -4.6803 -3.4698 -3.4698 4.3959 4.3959 4.8474 4.8474 6.8881 6.8881 7.7577 7.7577 8.0445 8.0445 9.4410 9.4410 16.7895 16.7895 k = 0.5000-0.3173-0.3094 ( 434 PWs) bands (ev): -4.6663 -4.6663 -3.4679 -3.4679 4.2713 4.2713 4.8594 4.8594 6.7574 6.7574 7.9128 7.9128 8.0553 8.0553 9.5715 9.5715 16.7771 16.7771 k = 0.5000-0.3101-0.3202 ( 440 PWs) bands (ev): -4.6498 -4.6498 -3.4659 -3.4659 4.1377 4.1377 4.8734 4.8734 6.6171 6.6171 8.0375 8.0375 8.1137 8.1137 9.7092 9.7092 16.7557 16.7557 k = 0.5000-0.3028-0.3309 ( 440 PWs) bands (ev): -4.6308 -4.6308 -3.4637 -3.4637 3.9987 3.9987 4.8895 4.8895 6.4704 6.4704 8.0632 8.0632 8.2860 8.2860 9.8526 9.8526 16.7229 16.7229 k = 0.5000-0.2955-0.3416 ( 440 PWs) bands (ev): -4.6092 -4.6092 -3.4615 -3.4615 3.8563 3.8563 4.9076 4.9076 6.3190 6.3190 8.0797 8.0797 8.4796 8.4796 9.9993 9.9993 16.6763 16.6763 k = 0.5000-0.2882-0.3524 ( 440 PWs) bands (ev): -4.5852 -4.5852 -3.4594 -3.4594 3.7124 3.7124 4.9279 4.9279 6.1644 6.1644 8.0969 8.0969 8.6823 8.6823 10.1478 10.1478 16.6146 16.6146 k = 0.5000-0.2809-0.3631 ( 440 PWs) bands (ev): -4.5586 -4.5586 -3.4575 -3.4575 3.5684 3.5684 4.9500 4.9500 6.0077 6.0077 8.1158 8.1158 8.8918 8.8918 10.2972 10.2972 16.5380 16.5380 k = 0.5000-0.2736-0.3738 ( 440 PWs) bands (ev): -4.5296 -4.5296 -3.4560 -3.4560 3.4253 3.4253 4.9741 4.9741 5.8499 5.8499 8.1365 8.1365 9.1065 9.1065 10.4466 10.4466 16.4476 16.4476 k = 0.5000-0.2664-0.3846 ( 438 PWs) bands (ev): -4.4982 -4.4982 -3.4549 -3.4549 3.2843 3.2843 5.0000 5.0000 5.6917 5.6917 8.1589 8.1589 9.3257 9.3257 10.5955 10.5955 16.3458 16.3458 k = 0.5000-0.2591-0.3953 ( 440 PWs) bands (ev): -4.4644 -4.4644 -3.4546 -3.4546 3.1460 3.1460 5.0272 5.0272 5.5339 5.5339 8.1828 8.1828 9.5479 9.5479 10.7431 10.7431 16.2347 16.2347 k = 0.5000-0.2518-0.4060 ( 440 PWs) bands (ev): -4.4281 -4.4281 -3.4551 -3.4551 3.0112 3.0112 5.0548 5.0548 5.3782 5.3782 8.2084 8.2084 9.7727 9.7727 10.8891 10.8891 16.1169 16.1169 k = 0.5000-0.2445-0.4168 ( 440 PWs) bands (ev): -4.3895 -4.3895 -3.4565 -3.4565 2.8804 2.8804 5.0765 5.0765 5.2309 5.2309 8.2356 8.2356 9.9993 9.9993 11.0332 11.0332 15.9946 15.9946 k = 0.5000-0.2372-0.4275 ( 440 PWs) bands (ev): -4.3486 -4.3486 -3.4593 -3.4593 2.7541 2.7541 5.0296 5.0296 5.1553 5.1553 8.2642 8.2642 10.2271 10.2271 11.1750 11.1750 15.8695 15.8695 k = 0.5000-0.2299-0.4382 ( 442 PWs) bands (ev): -4.3054 -4.3054 -3.4634 -3.4634 2.6329 2.6329 4.8899 4.8899 5.1753 5.1753 8.2940 8.2940 10.4552 10.4552 11.3143 11.3143 15.7431 15.7431 k = 0.5000-0.2226-0.4490 ( 442 PWs) bands (ev): -4.2599 -4.2599 -3.4691 -3.4691 2.5171 2.5171 4.7394 4.7394 5.2097 5.2097 8.3251 8.3251 10.6832 10.6832 11.4508 11.4508 15.6169 15.6169 k = 0.5000-0.2154-0.4597 ( 444 PWs) bands (ev): -4.2121 -4.2121 -3.4768 -3.4768 2.4069 2.4069 4.5885 4.5885 5.2480 5.2480 8.3572 8.3572 10.9101 10.9101 11.5842 11.5842 15.4914 15.4914 k = 0.5000-0.2081-0.4704 ( 444 PWs) bands (ev): -4.1622 -4.1622 -3.4864 -3.4864 2.3033 2.3033 4.4388 4.4388 5.2887 5.2887 8.3903 8.3903 11.1354 11.1354 11.7144 11.7144 15.3686 15.3686 k = 0.5000-0.2008-0.4812 ( 442 PWs) bands (ev): -4.1101 -4.1101 -3.4983 -3.4983 2.2062 2.2062 4.2909 4.2909 5.3314 5.3314 8.4246 8.4246 11.3584 11.3584 11.8411 11.8411 15.2490 15.2490 k = 0.5000-0.1935-0.4919 ( 442 PWs) bands (ev): -4.0560 -4.0560 -3.5126 -3.5126 2.1160 2.1160 4.1452 4.1452 5.3760 5.3760 8.4592 8.4592 11.5776 11.5776 11.9641 11.9641 15.1333 15.1333 k = 0.5000-0.1862-0.5026 ( 444 PWs) bands (ev): -3.9999 -3.9999 -3.5295 -3.5295 2.0329 2.0329 4.0017 4.0017 5.4221 5.4221 8.4943 8.4943 11.7921 11.7921 12.0829 12.0829 15.0224 15.0224 k = 0.5000-0.1789-0.5134 ( 446 PWs) bands (ev): -3.9418 -3.9418 -3.5492 -3.5492 1.9572 1.9572 3.8608 3.8608 5.4699 5.4699 8.5297 8.5297 12.0000 12.0000 12.1978 12.1978 14.9170 14.9170 k = 0.5000-0.1717-0.5241 ( 446 PWs) bands (ev): -3.8819 -3.8819 -3.5719 -3.5719 1.8892 1.8892 3.7226 3.7226 5.5190 5.5190 8.5653 8.5653 12.1981 12.1981 12.3103 12.3103 14.8185 14.8185 k = 0.5000-0.1644-0.5348 ( 444 PWs) bands (ev): -3.8203 -3.8203 -3.5976 -3.5976 1.8291 1.8291 3.5873 3.5873 5.5696 5.5696 8.6008 8.6008 12.3709 12.3709 12.4343 12.4343 14.7276 14.7276 k = 0.5000-0.1571-0.5456 ( 436 PWs) bands (ev): -3.7569 -3.7569 -3.6262 -3.6262 1.7769 1.7769 3.4551 3.4551 5.6219 5.6219 8.6364 8.6364 12.4881 12.4881 12.5954 12.5954 14.6463 14.6463 k = 0.5000-0.1498-0.5563 ( 438 PWs) bands (ev): -3.6931 -3.6931 -3.6571 -3.6571 1.7328 1.7328 3.3261 3.3261 5.6749 5.6749 8.6710 8.6710 12.5797 12.5797 12.7598 12.7598 14.5740 14.5740 k = 0.5000-0.1425-0.5670 ( 438 PWs) bands (ev): -3.6950 -3.6950 -3.6242 -3.6242 1.6967 1.6967 3.2004 3.2004 5.7290 5.7290 8.7049 8.7049 12.6597 12.6597 12.9099 12.9099 14.5129 14.5129 k = 0.5000-0.1352-0.5778 ( 440 PWs) bands (ev): -3.7331 -3.7331 -3.5568 -3.5568 1.6687 1.6687 3.0784 3.0784 5.7841 5.7841 8.7377 8.7377 12.7288 12.7288 13.0396 13.0396 14.4642 14.4642 k = 0.5000-0.1279-0.5885 ( 440 PWs) bands (ev): -3.7746 -3.7746 -3.4879 -3.4879 1.6489 1.6489 2.9601 2.9601 5.8401 5.8401 8.7693 8.7693 12.7866 12.7866 13.1440 13.1440 14.4289 14.4289 k = 0.5000-0.1207-0.5992 ( 440 PWs) bands (ev): -3.8193 -3.8193 -3.4178 -3.4178 1.6371 1.6371 2.8457 2.8457 5.8969 5.8969 8.7993 8.7993 12.8325 12.8325 13.2194 13.2194 14.4081 14.4081 k = 0.5000-0.1134-0.6100 ( 440 PWs) bands (ev): -3.8671 -3.8671 -3.3469 -3.3469 1.6333 1.6333 2.7354 2.7354 5.9544 5.9544 8.8274 8.8274 12.8668 12.8668 13.2639 13.2639 14.4025 14.4025 k = 0.5000-0.1061-0.6207 ( 438 PWs) bands (ev): -3.9175 -3.9175 -3.2752 -3.2752 1.6372 1.6372 2.6296 2.6296 6.0127 6.0127 8.8536 8.8536 12.8894 12.8894 13.2789 13.2789 14.4129 14.4129 k = 0.5000-0.0988-0.6314 ( 438 PWs) bands (ev): -3.9706 -3.9706 -3.2030 -3.2030 1.6488 1.6488 2.5285 2.5285 6.0711 6.0711 8.8771 8.8771 12.9017 12.9017 13.2685 13.2685 14.4362 14.4362 k = 0.5000-0.0915-0.6422 ( 438 PWs) bands (ev): -4.0261 -4.0261 -3.1305 -3.1305 1.6677 1.6677 2.4322 2.4322 6.1297 6.1297 8.8979 8.8979 12.9054 12.9054 13.2387 13.2387 14.4718 14.4718 k = 0.5000-0.0842-0.6529 ( 438 PWs) bands (ev): -4.0837 -4.0837 -3.0580 -3.0580 1.6938 1.6938 2.3411 2.3411 6.1884 6.1884 8.9157 8.9157 12.9023 12.9023 13.1953 13.1953 14.5172 14.5172 k = 0.5000-0.0770-0.6636 ( 436 PWs) bands (ev): -4.1434 -4.1434 -2.9858 -2.9858 1.7267 1.7267 2.2555 2.2555 6.2473 6.2473 8.9304 8.9304 12.8942 12.8942 13.1435 13.1435 14.5704 14.5704 k = 0.7697 0.0609-0.3166 ( 436 PWs) bands (ev): -4.1434 -4.1434 -2.9858 -2.9858 1.7267 1.7267 2.2555 2.2555 6.2473 6.2473 8.9304 8.9304 12.8942 12.8942 13.1435 13.1435 14.5704 14.5704 k = 0.7638 0.0652-0.3059 ( 440 PWs) bands (ev): -4.2043 -4.2043 -2.9147 -2.9147 1.7659 1.7659 2.1764 2.1764 6.3052 6.3052 8.9413 8.9413 12.8817 12.8817 13.0876 13.0876 14.6279 14.6279 k = 0.7580 0.0694-0.2953 ( 438 PWs) bands (ev): -4.2667 -4.2667 -2.8443 -2.8443 1.8113 1.8113 2.1036 2.1036 6.3631 6.3631 8.9491 8.9491 12.8657 12.8657 13.0320 13.0320 14.6892 14.6892 k = 0.7521 0.0736-0.2846 ( 438 PWs) bands (ev): -4.3303 -4.3303 -2.7753 -2.7753 1.8618 1.8618 2.0382 2.0382 6.4204 6.4204 8.9531 8.9531 12.8442 12.8442 12.9794 12.9794 14.7524 14.7524 k = 0.7462 0.0779-0.2739 ( 440 PWs) bands (ev): -4.3949 -4.3949 -2.7077 -2.7077 1.9124 1.9124 1.9852 1.9852 6.4771 6.4771 8.9534 8.9534 12.8140 12.8140 12.9352 12.9352 14.8159 14.8159 k = 0.7404 0.0821-0.2633 ( 440 PWs) bands (ev): -4.4603 -4.4603 -2.6422 -2.6422 1.9111 1.9111 1.9969 1.9969 6.5330 6.5330 8.9500 8.9500 12.7732 12.7732 12.9035 12.9035 14.8784 14.8784 k = 0.7345 0.0863-0.2526 ( 440 PWs) bands (ev): -4.5262 -4.5262 -2.5789 -2.5789 1.8708 1.8708 2.0606 2.0606 6.5879 6.5879 8.9431 8.9431 12.7246 12.7246 12.8817 12.8817 14.9391 14.9391 k = 0.7286 0.0906-0.2420 ( 440 PWs) bands (ev): -4.5925 -4.5925 -2.5184 -2.5184 1.8343 1.8343 2.1334 2.1334 6.6418 6.6418 8.9325 8.9325 12.6726 12.6726 12.8653 12.8653 14.9969 14.9969 k = 0.7228 0.0948-0.2313 ( 440 PWs) bands (ev): -4.6588 -4.6588 -2.4610 -2.4610 1.8054 1.8054 2.2119 2.2119 6.6946 6.6946 8.9185 8.9185 12.6195 12.6195 12.8515 12.8515 15.0518 15.0518 k = 0.7169 0.0990-0.2207 ( 440 PWs) bands (ev): -4.7252 -4.7252 -2.4071 -2.4071 1.7849 1.7849 2.2954 2.2954 6.7459 6.7459 8.9012 8.9012 12.5679 12.5679 12.8368 12.8368 15.1023 15.1023 k = 0.7111 0.1033-0.2100 ( 438 PWs) bands (ev): -4.7912 -4.7912 -2.3570 -2.3570 1.7734 1.7734 2.3834 2.3834 6.7958 6.7958 8.8809 8.8809 12.5182 12.5182 12.8205 12.8205 15.1498 15.1498 k = 0.7052 0.1075-0.1994 ( 440 PWs) bands (ev): -4.8569 -4.8569 -2.3112 -2.3112 1.7711 1.7711 2.4757 2.4757 6.8439 6.8439 8.8578 8.8578 12.4693 12.4693 12.7996 12.7996 15.1919 15.1919 k = 0.6993 0.1117-0.1887 ( 440 PWs) bands (ev): -4.9220 -4.9220 -2.2697 -2.2697 1.7784 1.7784 2.5721 2.5721 6.8904 6.8904 8.8320 8.8320 12.4230 12.4230 12.7734 12.7734 15.2293 15.2293 k = 0.6935 0.1160-0.1781 ( 440 PWs) bands (ev): -4.9864 -4.9864 -2.2329 -2.2329 1.7954 1.7954 2.6723 2.6723 6.9351 6.9351 8.8040 8.8040 12.3782 12.3782 12.7398 12.7398 15.2601 15.2601 k = 0.6876 0.1202-0.1674 ( 440 PWs) bands (ev): -5.0499 -5.0499 -2.2009 -2.2009 1.8224 1.8224 2.7761 2.7761 6.9780 6.9780 8.7739 8.7739 12.3347 12.3347 12.6970 12.6970 15.2765 15.2765 k = 0.6817 0.1244-0.1567 ( 438 PWs) bands (ev): -5.1124 -5.1124 -2.1736 -2.1736 1.8593 1.8593 2.8833 2.8833 7.0191 7.0191 8.7421 8.7421 12.2919 12.2919 12.6437 12.6437 15.2697 15.2697 k = 0.6759 0.1287-0.1461 ( 436 PWs) bands (ev): -5.1739 -5.1739 -2.1511 -2.1511 1.9062 1.9062 2.9936 2.9936 7.0586 7.0586 8.7087 8.7087 12.2494 12.2494 12.5784 12.5784 15.2473 15.2473 k = 0.6700 0.1329-0.1354 ( 432 PWs) bands (ev): -5.2341 -5.2341 -2.1332 -2.1332 1.9629 1.9629 3.1070 3.1070 7.0960 7.0960 8.6741 8.6741 12.2060 12.2060 12.5004 12.5004 15.2178 15.2178 k = 0.6642 0.1371-0.1248 ( 432 PWs) bands (ev): -5.2930 -5.2930 -2.1198 -2.1198 2.0290 2.0290 3.2228 3.2228 7.1318 7.1318 8.6385 8.6385 12.1602 12.1602 12.4095 12.4095 15.1868 15.1868 k = 0.6583 0.1414-0.1141 ( 434 PWs) bands (ev): -5.3505 -5.3505 -2.1107 -2.1107 2.1044 2.1044 3.3410 3.3410 7.1658 7.1658 8.6021 8.6021 12.1102 12.1102 12.3069 12.3069 15.1562 15.1562 k = 0.6524 0.1456-0.1035 ( 434 PWs) bands (ev): -5.4065 -5.4065 -2.1054 -2.1054 2.1887 2.1887 3.4615 3.4615 7.1984 7.1984 8.5652 8.5652 12.0515 12.0515 12.1964 12.1964 15.1278 15.1278 k = 0.6466 0.1498-0.0928 ( 436 PWs) bands (ev): -5.4609 -5.4609 -2.1037 -2.1037 2.2815 2.2815 3.5838 3.5838 7.2296 7.2296 8.5278 8.5278 11.9717 11.9717 12.0899 12.0899 15.1027 15.1027 k = 0.6407 0.1541-0.0822 ( 436 PWs) bands (ev): -5.5137 -5.5137 -2.1051 -2.1051 2.3825 2.3825 3.7077 3.7077 7.2597 7.2597 8.4903 8.4903 11.8552 11.8552 12.0038 12.0038 15.0823 15.0823 k = 0.6348 0.1583-0.0715 ( 432 PWs) bands (ev): -5.5647 -5.5647 -2.1093 -2.1093 2.4914 2.4914 3.8333 3.8333 7.2889 7.2889 8.4527 8.4527 11.7095 11.7095 11.9309 11.9309 15.0675 15.0675 k = 0.6290 0.1625-0.0609 ( 432 PWs) bands (ev): -5.6139 -5.6139 -2.1159 -2.1159 2.6074 2.6074 3.9595 3.9595 7.3176 7.3176 8.4151 8.4151 11.5473 11.5473 11.8585 11.8585 15.0587 15.0587 k = 0.6231 0.1668-0.0502 ( 432 PWs) bands (ev): -5.6613 -5.6613 -2.1246 -2.1246 2.7304 2.7304 4.0863 4.0863 7.3460 7.3460 8.3777 8.3777 11.3740 11.3740 11.7821 11.7821 15.0568 15.0568 k = 0.6173 0.1710-0.0396 ( 432 PWs) bands (ev): -5.7067 -5.7067 -2.1350 -2.1350 2.8597 2.8597 4.2133 4.2133 7.3744 7.3744 8.3404 8.3404 11.1922 11.1922 11.7000 11.7000 15.0621 15.0621 k = 0.6114 0.1752-0.0289 ( 430 PWs) bands (ev): -5.7502 -5.7502 -2.1467 -2.1467 2.9953 2.9953 4.3400 4.3400 7.4034 7.4034 8.3034 8.3034 11.0040 11.0040 11.6115 11.6115 15.0750 15.0750 k = 0.6055 0.1795-0.0182 ( 430 PWs) bands (ev): -5.7917 -5.7917 -2.1595 -2.1595 3.1363 3.1363 4.4659 4.4659 7.4332 7.4332 8.2665 8.2665 10.8107 10.8107 11.5162 11.5162 15.0950 15.0950 k = 0.5997 0.1837-0.0076 ( 430 PWs) bands (ev): -5.8312 -5.8312 -2.1730 -2.1730 3.2826 3.2826 4.5904 4.5904 7.4644 7.4644 8.2297 8.2297 10.6137 10.6137 11.4141 11.4141 15.1222 15.1222 k = 0.5938 0.1879 0.0031 ( 430 PWs) bands (ev): -5.8686 -5.8686 -2.1870 -2.1870 3.4337 3.4337 4.7131 4.7131 7.4974 7.4974 8.1928 8.1928 10.4144 10.4144 11.3055 11.3055 15.1559 15.1559 k = 0.5879 0.1922 0.0137 ( 430 PWs) bands (ev): -5.9039 -5.9039 -2.2012 -2.2012 3.5892 3.5892 4.8331 4.8331 7.5326 7.5326 8.1557 8.1557 10.2141 10.2141 11.1909 11.1909 15.1957 15.1957 k = 0.5821 0.1964 0.0244 ( 430 PWs) bands (ev): -5.9371 -5.9371 -2.2153 -2.2153 3.7488 3.7488 4.9497 4.9497 7.5706 7.5706 8.1179 8.1179 10.0143 10.0143 11.0706 11.0706 15.2408 15.2408 k = 0.5762 0.2006 0.0350 ( 428 PWs) bands (ev): -5.9681 -5.9681 -2.2293 -2.2293 3.9120 3.9120 5.0623 5.0623 7.6117 7.6117 8.0792 8.0792 9.8165 9.8165 10.9455 10.9455 15.2902 15.2902 k = 0.5704 0.2049 0.0457 ( 424 PWs) bands (ev): -5.9968 -5.9968 -2.2428 -2.2428 4.0784 4.0784 5.1701 5.1701 7.6558 7.6558 8.0392 8.0392 9.6229 9.6229 10.8163 10.8163 15.3440 15.3440 k = 0.5645 0.2091 0.0563 ( 420 PWs) bands (ev): -6.0234 -6.0234 -2.2558 -2.2558 4.2475 4.2475 5.2726 5.2726 7.7013 7.7013 7.9983 7.9983 9.4351 9.4351 10.6837 10.6837 15.3995 15.3995 k = 0.5586 0.2133 0.0670 ( 418 PWs) bands (ev): -6.0477 -6.0477 -2.2681 -2.2681 4.4185 4.4185 5.3681 5.3681 7.7437 7.7437 7.9597 7.9597 9.2561 9.2561 10.5485 10.5485 15.4558 15.4558 k = 0.5528 0.2176 0.0776 ( 418 PWs) bands (ev): -6.0697 -6.0697 -2.2796 -2.2796 4.5909 4.5909 5.4565 5.4565 7.7655 7.7655 7.9383 7.9383 9.0892 9.0892 10.4121 10.4121 15.5119 15.5119 k = 0.5469 0.2218 0.0883 ( 416 PWs) bands (ev): -6.0895 -6.0895 -2.2901 -2.2901 4.7636 4.7636 5.5374 5.5374 7.7393 7.7393 7.9593 7.9593 8.9381 8.9381 10.2755 10.2755 15.5677 15.5677 k = 0.5410 0.2260 0.0990 ( 416 PWs) bands (ev): -6.1071 -6.1071 -2.2997 -2.2997 4.9351 4.9351 5.6105 5.6105 7.6715 7.6715 8.0128 8.0128 8.8069 8.8069 10.1404 10.1404 15.6193 15.6193 k = 0.5352 0.2303 0.1096 ( 412 PWs) bands (ev): -6.1222 -6.1222 -2.3080 -2.3080 5.1038 5.1038 5.6758 5.6758 7.5795 7.5795 8.0795 8.0795 8.6983 8.6983 10.0083 10.0083 15.6676 15.6676 k = 0.5293 0.2345 0.1203 ( 412 PWs) bands (ev): -6.1350 -6.1350 -2.3153 -2.3153 5.2659 5.2659 5.7338 5.7338 7.4711 7.4711 8.1501 8.1501 8.6141 8.6141 9.8816 9.8816 15.7107 15.7107 k = 0.5235 0.2387 0.1309 ( 414 PWs) bands (ev): -6.1456 -6.1456 -2.3212 -2.3212 5.4164 5.4164 5.7864 5.7864 7.3534 7.3534 8.2177 8.2177 8.5550 8.5550 9.7636 9.7636 15.7472 15.7472 k = 0.5176 0.2430 0.1416 ( 416 PWs) bands (ev): -6.1538 -6.1538 -2.3260 -2.3260 5.5457 5.5457 5.8370 5.8370 7.2354 7.2354 8.2741 8.2741 8.5216 8.5216 9.6589 9.6589 15.7770 15.7770 k = 0.5117 0.2472 0.1522 ( 416 PWs) bands (ev): -6.1597 -6.1597 -2.3293 -2.3293 5.6416 5.6416 5.8886 5.8886 7.1301 7.1301 8.3107 8.3107 8.5138 8.5138 9.5744 9.5744 15.7989 15.7989 k = 0.5059 0.2514 0.1629 ( 418 PWs) bands (ev): -6.1632 -6.1632 -2.3314 -2.3314 5.6960 5.6960 5.9343 5.9343 7.0538 7.0538 8.3262 8.3262 8.5216 8.5216 9.5181 9.5181 15.8122 15.8122 k = 0.5000 0.2557 0.1735 ( 418 PWs) bands (ev): -6.1644 -6.1644 -2.3321 -2.3321 5.7129 5.7129 5.9537 5.9537 7.0255 7.0255 8.3298 8.3298 8.5272 8.5272 9.4981 9.4981 15.8167 15.8167 k = 0.5000 0.2557 0.1735 ( 418 PWs) bands (ev): -6.1644 -6.1644 -2.3321 -2.3321 5.7129 5.7129 5.9537 5.9537 7.0255 7.0255 8.3298 8.3298 8.5272 8.5272 9.4981 9.4981 15.8167 15.8167 k = 0.4889 0.2500 0.1697 ( 418 PWs) bands (ev): -6.1669 -6.1669 -2.3274 -2.3274 5.7123 5.7123 5.9532 5.9532 7.0249 7.0249 8.3320 8.3320 8.5295 8.5295 9.4986 9.4986 15.8085 15.8085 k = 0.4778 0.2443 0.1658 ( 418 PWs) bands (ev): -6.1743 -6.1743 -2.3134 -2.3134 5.7108 5.7108 5.9517 5.9517 7.0230 7.0230 8.3385 8.3385 8.5363 8.5363 9.5000 9.5000 15.7843 15.7843 k = 0.4667 0.2386 0.1620 ( 418 PWs) bands (ev): -6.1865 -6.1865 -2.2902 -2.2902 5.7082 5.7082 5.9492 5.9492 7.0198 7.0198 8.3493 8.3493 8.5477 8.5477 9.5024 9.5024 15.7450 15.7450 k = 0.4556 0.2330 0.1581 ( 415 PWs) bands (ev): -6.2033 -6.2033 -2.2579 -2.2579 5.7047 5.7047 5.9458 5.9458 7.0155 7.0155 8.3644 8.3644 8.5635 8.5635 9.5058 9.5058 15.6929 15.6929 k = 0.4444 0.2273 0.1543 ( 421 PWs) bands (ev): -6.2246 -6.2246 -2.2171 -2.2171 5.7001 5.7001 5.9414 5.9414 7.0095 7.0095 8.3836 8.3836 8.5836 8.5836 9.5096 9.5096 15.6285 15.6285 k = 0.4333 0.2216 0.1504 ( 427 PWs) bands (ev): -6.2498 -6.2498 -2.1679 -2.1679 5.6946 5.6946 5.9361 5.9361 7.0023 7.0023 8.4069 8.4069 8.6080 8.6080 9.5141 9.5141 15.5531 15.5531 k = 0.4222 0.2159 0.1465 ( 427 PWs) bands (ev): -6.2787 -6.2787 -2.1107 -2.1107 5.6885 5.6885 5.9302 5.9302 6.9935 6.9935 8.4343 8.4343 8.6367 8.6367 9.5192 9.5192 15.4713 15.4713 k = 0.4111 0.2102 0.1427 ( 427 PWs) bands (ev): -6.3108 -6.3108 -2.0459 -2.0459 5.6817 5.6817 5.9237 5.9237 6.9832 6.9832 8.4655 8.4655 8.6694 8.6694 9.5248 9.5248 15.3837 15.3837 k = 0.4000 0.2045 0.1388 ( 424 PWs) bands (ev): -6.3458 -6.3458 -1.9740 -1.9740 5.6743 5.6743 5.9166 5.9166 6.9713 6.9713 8.5006 8.5006 8.7061 8.7061 9.5306 9.5306 15.2925 15.2925 k = 0.3889 0.1989 0.1350 ( 424 PWs) bands (ev): -6.3833 -6.3833 -1.8954 -1.8954 5.6663 5.6663 5.9090 5.9090 6.9577 6.9577 8.5392 8.5392 8.7465 8.7465 9.5364 9.5364 15.1989 15.1989 k = 0.3778 0.1932 0.1311 ( 424 PWs) bands (ev): -6.4228 -6.4228 -1.8105 -1.8105 5.6579 5.6579 5.9010 5.9010 6.9422 6.9422 8.5812 8.5812 8.7905 8.7905 9.5420 9.5420 15.1047 15.1047 k = 0.3667 0.1875 0.1273 ( 424 PWs) bands (ev): -6.4641 -6.4641 -1.7199 -1.7199 5.6491 5.6491 5.8926 5.8926 6.9248 6.9248 8.6265 8.6265 8.8380 8.8380 9.5473 9.5473 15.0113 15.0113 k = 0.3556 0.1818 0.1234 ( 424 PWs) bands (ev): -6.5067 -6.5067 -1.6238 -1.6238 5.6400 5.6400 5.8841 5.8841 6.9053 6.9053 8.6748 8.6748 8.8888 8.8888 9.5521 9.5521 14.9198 14.9198 k = 0.3444 0.1761 0.1195 ( 430 PWs) bands (ev): -6.5504 -6.5504 -1.5228 -1.5228 5.6307 5.6307 5.8753 5.8753 6.8836 6.8836 8.7256 8.7256 8.9421 8.9421 9.5561 9.5561 14.8314 14.8314 k = 0.3333 0.1705 0.1157 ( 436 PWs) bands (ev): -6.5948 -6.5948 -1.4172 -1.4172 5.6212 5.6212 5.8664 5.8664 6.8594 6.8594 8.7793 8.7793 8.9988 8.9988 9.5584 9.5584 14.7436 14.7436 k = 0.3222 0.1648 0.1118 ( 436 PWs) bands (ev): -6.6395 -6.6395 -1.3072 -1.3072 5.6118 5.6118 5.8576 5.8576 6.8328 6.8328 8.8355 8.8355 9.0583 9.0583 9.5605 9.5605 14.6642 14.6642 k = 0.3111 0.1591 0.1080 ( 436 PWs) bands (ev): -6.6844 -6.6844 -1.1933 -1.1933 5.6023 5.6023 5.8489 5.8489 6.8035 6.8035 8.8937 8.8937 9.1203 9.1203 9.5616 9.5616 14.5906 14.5906 k = 0.3000 0.1534 0.1041 ( 436 PWs) bands (ev): -6.7292 -6.7292 -1.0759 -1.0759 5.5928 5.5928 5.8402 5.8402 6.7714 6.7714 8.9536 8.9536 9.1846 9.1846 9.5617 9.5617 14.5234 14.5234 k = 0.2889 0.1477 0.1003 ( 436 PWs) bands (ev): -6.7736 -6.7736 -0.9552 -0.9552 5.5835 5.5835 5.8318 5.8318 6.7363 6.7363 9.0148 9.0148 9.2511 9.2511 9.5609 9.5609 14.4634 14.4634 k = 0.2778 0.1420 0.0964 ( 436 PWs) bands (ev): -6.8176 -6.8176 -0.8317 -0.8317 5.5743 5.5743 5.8236 5.8236 6.6979 6.6979 9.0765 9.0765 9.3194 9.3194 9.5595 9.5595 14.4109 14.4109 k = 0.2667 0.1364 0.0926 ( 438 PWs) bands (ev): -6.8609 -6.8609 -0.7055 -0.7055 5.5652 5.5652 5.8156 5.8156 6.6563 6.6563 9.1381 9.1381 9.3894 9.3894 9.5583 9.5583 14.3656 14.3656 k = 0.2556 0.1307 0.0887 ( 441 PWs) bands (ev): -6.9033 -6.9033 -0.5771 -0.5771 5.5564 5.5564 5.8079 5.8079 6.6111 6.6111 9.1977 9.1977 9.4604 9.4604 9.5583 9.5583 14.3295 14.3295 k = 0.2444 0.1250 0.0848 ( 441 PWs) bands (ev): -6.9447 -6.9447 -0.4468 -0.4468 5.5476 5.5476 5.8006 5.8006 6.5624 6.5624 9.2539 9.2539 9.5330 9.5330 9.5618 9.5618 14.3021 14.3021 k = 0.2333 0.1193 0.0810 ( 441 PWs) bands (ev): -6.9849 -6.9849 -0.3148 -0.3148 5.5391 5.5391 5.7936 5.7936 6.5101 6.5101 9.3027 9.3027 9.5719 9.5719 9.6065 9.6065 14.2833 14.2833 k = 0.2222 0.1136 0.0771 ( 441 PWs) bands (ev): -7.0239 -7.0239 -0.1815 -0.1815 5.5307 5.5307 5.7869 5.7869 6.4542 6.4542 9.3397 9.3397 9.5932 9.5932 9.6806 9.6806 14.2734 14.2734 k = 0.2111 0.1080 0.0733 ( 441 PWs) bands (ev): -7.0615 -7.0615 -0.0473 -0.0473 5.5225 5.5225 5.7807 5.7807 6.3947 6.3947 9.3621 9.3621 9.6285 9.6285 9.7550 9.7550 14.2721 14.2721 k = 0.2000 0.1023 0.0694 ( 441 PWs) bands (ev): -7.0977 -7.0977 0.0875 0.0875 5.5143 5.5143 5.7748 5.7748 6.3317 6.3317 9.3711 9.3711 9.6763 9.6763 9.8294 9.8294 14.2794 14.2794 k = 0.1889 0.0966 0.0656 ( 441 PWs) bands (ev): -7.1322 -7.1322 0.2224 0.2224 5.5060 5.5060 5.7693 5.7693 6.2656 6.2656 9.3709 9.3709 9.7326 9.7326 9.9035 9.9035 14.2951 14.2951 k = 0.1778 0.0909 0.0617 ( 435 PWs) bands (ev): -7.1651 -7.1651 0.3571 0.3571 5.4979 5.4979 5.7644 5.7644 6.1967 6.1967 9.3654 9.3654 9.7944 9.7944 9.9778 9.9778 14.3189 14.3189 k = 0.1667 0.0852 0.0578 ( 435 PWs) bands (ev): -7.1964 -7.1964 0.4909 0.4909 5.4891 5.4891 5.7597 5.7597 6.1254 6.1254 9.3562 9.3562 9.8575 9.8575 10.0501 10.0501 14.3503 14.3503 k = 0.1556 0.0795 0.0540 ( 435 PWs) bands (ev): -7.2259 -7.2259 0.6235 0.6235 5.4796 5.4796 5.7554 5.7554 6.0525 6.0525 9.3454 9.3454 9.9211 9.9211 10.1208 10.1208 14.3890 14.3890 k = 0.1444 0.0739 0.0501 ( 441 PWs) bands (ev): -7.2536 -7.2536 0.7541 0.7541 5.4688 5.4688 5.7512 5.7512 5.9788 5.9788 9.3329 9.3329 9.9832 9.9832 10.1886 10.1886 14.4332 14.4332 k = 0.1333 0.0682 0.0463 ( 441 PWs) bands (ev): -7.2794 -7.2794 0.8822 0.8822 5.4565 5.4565 5.7475 5.7475 5.9058 5.9058 9.3210 9.3210 10.0448 10.0448 10.2550 10.2550 14.4847 14.4847 k = 0.1222 0.0625 0.0424 ( 438 PWs) bands (ev): -7.3032 -7.3032 1.0069 1.0069 5.4415 5.4415 5.7444 5.7444 5.8353 5.8353 9.3093 9.3093 10.1044 10.1044 10.3187 10.3187 14.5417 14.5417 k = 0.1111 0.0568 0.0386 ( 438 PWs) bands (ev): -7.3251 -7.3251 1.1274 1.1274 5.4222 5.4222 5.7414 5.7414 5.7695 5.7695 9.2981 9.2981 10.1609 10.1609 10.3789 10.3789 14.6027 14.6027 k = 0.1000 0.0511 0.0347 ( 438 PWs) bands (ev): -7.3451 -7.3451 1.2427 1.2427 5.3969 5.3969 5.7111 5.7111 5.7388 5.7388 9.2877 9.2877 10.2145 10.2145 10.4357 10.4357 14.6639 14.6639 k = 0.0889 0.0455 0.0309 ( 438 PWs) bands (ev): -7.3630 -7.3630 1.3516 1.3516 5.3644 5.3644 5.6628 5.6628 5.7365 5.7365 9.2782 9.2782 10.2637 10.2637 10.4877 10.4877 14.6931 14.6931 k = 0.0778 0.0398 0.0270 ( 438 PWs) bands (ev): -7.3789 -7.3789 1.4530 1.4530 5.3247 5.3247 5.6256 5.6256 5.7345 5.7345 9.2697 9.2697 10.3085 10.3085 10.5349 10.5349 14.6770 14.6770 k = 0.0667 0.0341 0.0231 ( 438 PWs) bands (ev): -7.3927 -7.3927 1.5453 1.5453 5.2803 5.2803 5.5988 5.5988 5.7328 5.7328 9.2622 9.2622 10.3484 10.3484 10.5769 10.5769 14.6592 14.6592 k = 0.0556 0.0284 0.0193 ( 435 PWs) bands (ev): -7.4044 -7.4044 1.6274 1.6274 5.2351 5.2351 5.5801 5.5801 5.7314 5.7314 9.2572 9.2572 10.3830 10.3830 10.6133 10.6133 14.6444 14.6444 k = 0.0444 0.0227 0.0154 ( 435 PWs) bands (ev): -7.4140 -7.4140 1.6972 1.6972 5.1925 5.1925 5.5672 5.5672 5.7302 5.7302 9.2521 9.2521 10.4119 10.4119 10.6436 10.6436 14.6327 14.6327 k = 0.0333 0.0170 0.0116 ( 435 PWs) bands (ev): -7.4215 -7.4215 1.7535 1.7535 5.1559 5.1559 5.5585 5.5585 5.7293 5.7293 9.2481 9.2481 10.4347 10.4347 10.6675 10.6675 14.6241 14.6241 k = 0.0222 0.0114 0.0077 ( 435 PWs) bands (ev): -7.4268 -7.4268 1.7949 1.7949 5.1280 5.1280 5.5529 5.5529 5.7287 5.7287 9.2452 9.2452 10.4512 10.4512 10.6848 10.6848 14.6182 14.6182 k = 0.0111 0.0057 0.0039 ( 441 PWs) bands (ev): -7.4300 -7.4300 1.8201 1.8201 5.1104 5.1104 5.5496 5.5496 5.7281 5.7281 9.2435 9.2435 10.4607 10.4607 10.6948 10.6948 14.6092 14.6092 k = 0.0000 0.0000 0.0000 ( 441 PWs) bands (ev): -7.4311 -7.4311 1.8287 1.8287 5.1044 5.1044 5.5486 5.5486 5.7280 5.7280 9.2429 9.2429 10.4641 10.4641 10.6983 10.6983 14.6080 14.6081 k = 0.0000 0.0000 0.0000 ( 441 PWs) bands (ev): -7.4311 -7.4311 1.8287 1.8287 5.1044 5.1044 5.5486 5.5486 5.7280 5.7280 9.2429 9.2429 10.4641 10.4641 10.6983 10.6983 14.6080 14.6080 k = 0.0060-0.0043-0.0109 ( 441 PWs) bands (ev): -7.4298 -7.4298 1.8242 1.8242 5.1048 5.1048 5.5474 5.5474 5.7261 5.7261 9.2471 9.2471 10.4625 10.4625 10.6964 10.6964 14.5981 14.5981 k = 0.0120-0.0086-0.0218 ( 433 PWs) bands (ev): -7.4258 -7.4258 1.8107 1.8107 5.1062 5.1062 5.5440 5.5440 5.7208 5.7208 9.2605 9.2605 10.4582 10.4582 10.6924 10.6924 14.5665 14.5665 k = 0.0180-0.0130-0.0326 ( 433 PWs) bands (ev): -7.4191 -7.4191 1.7883 1.7883 5.1080 5.1080 5.5382 5.5382 5.7118 5.7118 9.2812 9.2812 10.4482 10.4482 10.6857 10.6857 14.4987 14.4987 k = 0.0239-0.0173-0.0435 ( 435 PWs) bands (ev): -7.4098 -7.4098 1.7570 1.7570 5.1103 5.1103 5.5303 5.5303 5.6997 5.6997 9.3086 9.3086 10.4307 10.4307 10.6787 10.6787 14.4089 14.4089 k = 0.0299-0.0216-0.0544 ( 433 PWs) bands (ev): -7.3977 -7.3977 1.7172 1.7172 5.1125 5.1125 5.5210 5.5210 5.6853 5.6853 9.3423 9.3423 10.4046 10.4046 10.6740 10.6740 14.3056 14.3056 k = 0.0359-0.0259-0.0653 ( 435 PWs) bands (ev): -7.3831 -7.3831 1.6690 1.6690 5.1141 5.1141 5.5103 5.5103 5.6691 5.6691 9.3809 9.3809 10.3685 10.3685 10.6716 10.6716 14.1940 14.1940 k = 0.0419-0.0303-0.0762 ( 435 PWs) bands (ev): -7.3657 -7.3657 1.6127 1.6127 5.1142 5.1142 5.4990 5.4990 5.6522 5.6522 9.4233 9.4233 10.3229 10.3229 10.6718 10.6718 14.0783 14.0783 k = 0.0479-0.0346-0.0870 ( 437 PWs) bands (ev): -7.3458 -7.3458 1.5487 1.5487 5.1116 5.1116 5.4876 5.4876 5.6356 5.6356 9.4679 9.4679 10.2687 10.2687 10.6731 10.6731 13.9615 13.9615 k = 0.0539-0.0389-0.0979 ( 437 PWs) bands (ev): -7.3231 -7.3231 1.4774 1.4774 5.1050 5.1050 5.4770 5.4770 5.6204 5.6204 9.5135 9.5135 10.2073 10.2073 10.6738 10.6738 13.8461 13.8461 k = 0.0599-0.0432-0.1088 ( 437 PWs) bands (ev): -7.2978 -7.2978 1.3991 1.3991 5.0927 5.0927 5.4681 5.4681 5.6077 5.6077 9.5582 9.5582 10.1403 10.1403 10.6725 10.6725 13.7336 13.7336 k = 0.0658-0.0475-0.1197 ( 437 PWs) bands (ev): -7.2699 -7.2699 1.3143 1.3143 5.0732 5.0732 5.4622 5.4622 5.5983 5.5983 9.6001 9.6001 10.0694 10.0694 10.6679 10.6679 13.6256 13.6256 k = 0.0718-0.0519-0.1306 ( 433 PWs) bands (ev): -7.2392 -7.2392 1.2235 1.2235 5.0454 5.0454 5.4599 5.4599 5.5928 5.5928 9.6359 9.6359 9.9974 9.9974 10.6595 10.6595 13.5232 13.5232 k = 0.0778-0.0562-0.1414 ( 433 PWs) bands (ev): -7.2060 -7.2060 1.1272 1.1272 5.0089 5.0089 5.4615 5.4615 5.5916 5.5916 9.6600 9.6600 9.9290 9.9290 10.6471 10.6471 13.4270 13.4270 k = 0.0838-0.0605-0.1523 ( 433 PWs) bands (ev): -7.1702 -7.1702 1.0259 1.0259 4.9640 4.9640 5.4666 5.4666 5.5948 5.5948 9.6611 9.6611 9.8743 9.8743 10.6320 10.6320 13.3378 13.3378 k = 0.0898-0.0648-0.1632 ( 433 PWs) bands (ev): -7.1318 -7.1318 0.9201 0.9201 4.9114 4.9114 5.4747 5.4747 5.6025 5.6025 9.6265 9.6265 9.8445 9.8445 10.6160 10.6160 13.2561 13.2561 k = 0.0958-0.0692-0.1741 ( 439 PWs) bands (ev): -7.0909 -7.0909 0.8101 0.8101 4.8519 4.8519 5.4848 5.4848 5.6142 5.6142 9.5612 9.5612 9.8324 9.8324 10.6019 10.6019 13.1811 13.1811 k = 0.1018-0.0735-0.1849 ( 439 PWs) bands (ev): -7.0473 -7.0473 0.6967 0.6967 4.7865 4.7865 5.4965 5.4965 5.6303 5.6303 9.4807 9.4807 9.8213 9.8213 10.5935 10.5935 13.1153 13.1153 k = 0.1078-0.0778-0.1958 ( 437 PWs) bands (ev): -7.0012 -7.0012 0.5802 0.5802 4.7160 4.7160 5.5094 5.5094 5.6498 5.6498 9.3934 9.3934 9.8014 9.8014 10.5935 10.5935 13.0579 13.0579 k = 0.1137-0.0821-0.2067 ( 437 PWs) bands (ev): -6.9525 -6.9525 0.4610 0.4610 4.6409 4.6409 5.5231 5.5231 5.6721 5.6721 9.3031 9.3031 9.7689 9.7689 10.6039 10.6039 13.0087 13.0087 k = 0.1197-0.0865-0.2176 ( 437 PWs) bands (ev): -6.9013 -6.9013 0.3395 0.3395 4.5619 4.5619 5.5374 5.5374 5.6966 5.6966 9.2117 9.2117 9.7236 9.7236 10.6249 10.6249 12.9677 12.9677 k = 0.1257-0.0908-0.2285 ( 437 PWs) bands (ev): -6.8475 -6.8475 0.2162 0.2162 4.4795 4.4795 5.5520 5.5520 5.7225 5.7225 9.1207 9.1207 9.6673 9.6673 10.6560 10.6560 12.9352 12.9352 k = 0.1317-0.0951-0.2393 ( 439 PWs) bands (ev): -6.7914 -6.7914 0.0914 0.0914 4.3942 4.3942 5.5667 5.5667 5.7491 5.7491 9.0310 9.0310 9.6023 9.6023 10.6954 10.6954 12.9100 12.9100 k = 0.1377-0.0994-0.2502 ( 437 PWs) bands (ev): -6.7327 -6.7327 -0.0345 -0.0345 4.3063 4.3063 5.5813 5.5813 5.7756 5.7756 8.9437 8.9437 9.5315 9.5315 10.7420 10.7420 12.8942 12.8942 k = 0.1437-0.1037-0.2611 ( 437 PWs) bands (ev): -6.6715 -6.6715 -0.1613 -0.1613 4.2163 4.2163 5.5954 5.5954 5.8013 5.8013 8.8597 8.8597 9.4571 9.4571 10.7942 10.7942 12.8856 12.8856 k = 0.1497-0.1081-0.2720 ( 437 PWs) bands (ev): -6.6080 -6.6080 -0.2886 -0.2886 4.1245 4.1245 5.6087 5.6087 5.8254 5.8254 8.7800 8.7800 9.3814 9.3814 10.8513 10.8513 12.8847 12.8847 k = 0.1556-0.1124-0.2829 ( 439 PWs) bands (ev): -6.5421 -6.5421 -0.4162 -0.4162 4.0311 4.0311 5.6205 5.6205 5.8469 5.8469 8.7055 8.7055 9.3059 9.3059 10.9124 10.9124 12.8912 12.8912 k = 0.1616-0.1167-0.2937 ( 441 PWs) bands (ev): -6.4738 -6.4738 -0.5438 -0.5438 3.9364 3.9364 5.6304 5.6304 5.8652 5.8652 8.6374 8.6374 9.2328 9.2328 10.9770 10.9770 12.9048 12.9048 k = 0.1676-0.1210-0.3046 ( 441 PWs) bands (ev): -6.4031 -6.4031 -0.6712 -0.6712 3.8410 3.8410 5.6381 5.6381 5.8795 5.8795 8.5765 8.5765 9.1633 9.1633 11.0448 11.0448 12.9255 12.9255 k = 0.1736-0.1254-0.3155 ( 443 PWs) bands (ev): -6.3303 -6.3303 -0.7983 -0.7983 3.7450 3.7450 5.6428 5.6428 5.8887 5.8887 8.5236 8.5236 9.0981 9.0981 11.1153 11.1153 12.9526 12.9526 k = 0.1796-0.1297-0.3264 ( 443 PWs) bands (ev): -6.2551 -6.2551 -0.9247 -0.9247 3.6486 3.6486 5.6441 5.6441 5.8921 5.8921 8.4803 8.4803 9.0392 9.0392 11.1884 11.1884 12.9867 12.9867 k = 0.1856-0.1340-0.3373 ( 445 PWs) bands (ev): -6.1776 -6.1776 -1.0504 -1.0504 3.5519 3.5519 5.6413 5.6413 5.8892 5.8892 8.4470 8.4470 8.9869 8.9869 11.2642 11.2642 13.0261 13.0261 k = 0.1916-0.1383-0.3481 ( 445 PWs) bands (ev): -6.0981 -6.0981 -1.1751 -1.1751 3.4554 3.4554 5.6342 5.6342 5.8792 5.8792 8.4246 8.4246 8.9426 8.9426 11.3419 11.3419 13.0726 13.0726 k = 0.1975-0.1426-0.3590 ( 445 PWs) bands (ev): -6.0163 -6.0163 -1.2987 -1.2987 3.3592 3.3592 5.6222 5.6222 5.8619 5.8619 8.4133 8.4133 8.9068 8.9068 11.4218 11.4218 13.1250 13.1250 k = 0.2035-0.1470-0.3699 ( 445 PWs) bands (ev): -5.9325 -5.9325 -1.4210 -1.4210 3.2636 3.2636 5.6050 5.6050 5.8372 5.8372 8.4134 8.4134 8.8800 8.8800 11.5036 11.5036 13.1830 13.1830 k = 0.2095-0.1513-0.3808 ( 445 PWs) bands (ev): -5.8467 -5.8467 -1.5421 -1.5421 3.1686 3.1686 5.5824 5.5824 5.8053 5.8053 8.4249 8.4249 8.8626 8.8626 11.5873 11.5873 13.2465 13.2465 k = 0.2155-0.1556-0.3917 ( 445 PWs) bands (ev): -5.7589 -5.7589 -1.6616 -1.6616 3.0745 3.0745 5.5542 5.5542 5.7664 5.7664 8.4475 8.4475 8.8551 8.8551 11.6727 11.6727 13.3154 13.3154 k = 0.2215-0.1599-0.4025 ( 447 PWs) bands (ev): -5.6691 -5.6691 -1.7796 -1.7796 2.9815 2.9815 5.5204 5.5204 5.7212 5.7212 8.4807 8.4807 8.8575 8.8575 11.7594 11.7594 13.3892 13.3892 k = 0.2275-0.1643-0.4134 ( 445 PWs) bands (ev): -5.5775 -5.5775 -1.8959 -1.8959 2.8897 2.8897 5.4813 5.4813 5.6704 5.6704 8.5240 8.5240 8.8699 8.8699 11.8482 11.8482 13.4682 13.4682 k = 0.2335-0.1686-0.4243 ( 445 PWs) bands (ev): -5.4841 -5.4841 -2.0105 -2.0105 2.7994 2.7994 5.4371 5.4371 5.6145 5.6145 8.5763 8.5763 8.8921 8.8921 11.9383 11.9383 13.5519 13.5519 k = 0.2395-0.1729-0.4352 ( 449 PWs) bands (ev): -5.3891 -5.3891 -2.1234 -2.1234 2.7103 2.7103 5.3879 5.3879 5.5544 5.5544 8.6370 8.6370 8.9238 8.9238 12.0297 12.0297 13.6377 13.6377 k = 0.2454-0.1772-0.4460 ( 447 PWs) bands (ev): -5.2924 -5.2924 -2.2342 -2.2342 2.6232 2.6232 5.3345 5.3345 5.4910 5.4910 8.7055 8.7055 8.9651 8.9651 12.1225 12.1225 13.7317 13.7317 k = 0.2514-0.1816-0.4569 ( 447 PWs) bands (ev): -5.1942 -5.1942 -2.3431 -2.3431 2.5380 2.5380 5.2771 5.2771 5.4247 5.4247 8.7806 8.7806 9.0156 9.0156 12.2164 12.2164 13.8285 13.8285 k = 0.2574-0.1859-0.4678 ( 445 PWs) bands (ev): -5.0944 -5.0944 -2.4499 -2.4499 2.4547 2.4547 5.2161 5.2161 5.3564 5.3564 8.8617 8.8617 9.0754 9.0754 12.3118 12.3118 13.9294 13.9294 k = 0.2634-0.1902-0.4787 ( 447 PWs) bands (ev): -4.9935 -4.9935 -2.5547 -2.5547 2.3737 2.3737 5.1522 5.1522 5.2865 5.2865 8.9476 8.9476 9.1435 9.1435 12.4076 12.4076 14.0340 14.0340 k = 0.2694-0.1945-0.4896 ( 449 PWs) bands (ev): -4.8914 -4.8914 -2.6572 -2.6572 2.2949 2.2949 5.0860 5.0860 5.2154 5.2154 9.0381 9.0381 9.2200 9.2200 12.5042 12.5042 14.1419 14.1419 k = 0.2754-0.1988-0.5004 ( 447 PWs) bands (ev): -4.7882 -4.7882 -2.7576 -2.7576 2.2187 2.2187 5.0180 5.0180 5.1438 5.1438 9.1328 9.1328 9.3049 9.3049 12.6016 12.6016 14.2539 14.2539 k = 0.2814-0.2032-0.5113 ( 447 PWs) bands (ev): -4.6841 -4.6841 -2.8557 -2.8557 2.1449 2.1449 4.9486 4.9486 5.0718 5.0718 9.2301 9.2301 9.3973 9.3973 12.6993 12.6993 14.3675 14.3675 k = 0.2873-0.2075-0.5222 ( 447 PWs) bands (ev): -4.5791 -4.5791 -2.9515 -2.9515 2.0739 2.0739 4.8784 4.8784 4.9998 4.9998 9.3303 9.3303 9.4970 9.4970 12.7973 12.7973 14.4825 14.4825 k = 0.2933-0.2118-0.5331 ( 445 PWs) bands (ev): -4.4735 -4.4735 -3.0450 -3.0450 2.0058 2.0058 4.8076 4.8076 4.9281 4.9281 9.4333 9.4333 9.6033 9.6033 12.8954 12.8954 14.5973 14.5973 k = 0.2993-0.2161-0.5440 ( 443 PWs) bands (ev): -4.3674 -4.3674 -3.1361 -3.1361 1.9406 1.9406 4.7368 4.7368 4.8569 4.8569 9.5388 9.5388 9.7153 9.7153 12.9937 12.9937 14.7082 14.7082 k = 0.3053-0.2205-0.5548 ( 445 PWs) bands (ev): -4.2611 -4.2611 -3.2248 -3.2248 1.8785 1.8785 4.6661 4.6661 4.7864 4.7864 9.6468 9.6468 9.8318 9.8318 13.0913 13.0913 14.8043 14.8043 k = 0.3113-0.2248-0.5657 ( 445 PWs) bands (ev): -4.1547 -4.1547 -3.3110 -3.3110 1.8197 1.8197 4.5960 4.5960 4.7168 4.7168 9.7576 9.7576 9.9527 9.9527 13.1885 13.1885 14.8591 14.8591 k = 0.3173-0.2291-0.5766 ( 445 PWs) bands (ev): -4.0484 -4.0484 -3.3948 -3.3948 1.7643 1.7643 4.5267 4.5267 4.6482 4.6482 9.8710 9.8710 10.0770 10.0770 13.2850 13.2850 14.8149 14.8149 k = 0.3233-0.2334-0.5875 ( 447 PWs) bands (ev): -3.9425 -3.9425 -3.4761 -3.4761 1.7124 1.7124 4.4584 4.4584 4.5809 4.5809 9.9868 9.9868 10.2037 10.2037 13.3803 13.3803 14.6528 14.6528 k = 0.3292-0.2377-0.5984 ( 447 PWs) bands (ev): -3.8372 -3.8372 -3.5548 -3.5548 1.6642 1.6642 4.3913 4.3913 4.5150 4.5150 10.1050 10.1050 10.3321 10.3321 13.4740 13.4740 14.4347 14.4347 k = 0.3352-0.2421-0.6092 ( 447 PWs) bands (ev): -3.7331 -3.7331 -3.6306 -3.6306 1.6199 1.6199 4.3257 4.3257 4.4507 4.4507 10.2252 10.2252 10.4612 10.4612 13.5647 13.5647 14.1999 14.1999 k = 0.3412-0.2464-0.6201 ( 447 PWs) bands (ev): -3.7056 -3.7056 -3.6283 -3.6283 1.5795 1.5795 4.2616 4.2616 4.3880 4.3880 10.3470 10.3470 10.5897 10.5897 13.6473 13.6473 13.9691 13.9691 k = 0.3472-0.2507-0.6310 ( 447 PWs) bands (ev): -3.7762 -3.7762 -3.5268 -3.5268 1.5431 1.5431 4.1991 4.1991 4.3271 4.3271 10.4698 10.4698 10.7162 10.7162 13.6573 13.6573 13.8141 13.8141 k = 0.3532-0.2550-0.6419 ( 445 PWs) bands (ev): -3.8446 -3.8446 -3.4265 -3.4265 1.5110 1.5110 4.1385 4.1385 4.2681 4.2681 10.5931 10.5931 10.8393 10.8393 13.4740 13.4740 13.8609 13.8609 k = 0.3592-0.2594-0.6528 ( 443 PWs) bands (ev): -3.9104 -3.9104 -3.3281 -3.3281 1.4832 1.4832 4.0797 4.0797 4.2111 4.2111 10.7144 10.7144 10.9552 10.9552 13.2717 13.2717 13.9406 13.9406 k = 0.3652-0.2637-0.6636 ( 443 PWs) bands (ev): -3.9736 -3.9736 -3.2321 -3.2321 1.4597 1.4597 4.0229 4.0229 4.1562 4.1562 10.8305 10.8305 11.0620 11.0620 13.0857 13.0857 14.0220 14.0220 k = 0.6348-0.0080-0.4901 ( 443 PWs) bands (ev): -3.9736 -3.9736 -3.2321 -3.2321 1.4597 1.4597 4.0229 4.0229 4.1562 4.1562 10.8305 10.8305 11.0620 11.0620 13.0857 13.0857 14.0220 14.0220 k = 0.6290 0.0035-0.4901 ( 441 PWs) bands (ev): -4.0329 -4.0329 -3.1405 -3.1405 1.4411 1.4411 3.9694 3.9694 4.1046 4.1046 10.9318 10.9318 11.1574 11.1574 12.9316 12.9316 14.1004 14.1004 k = 0.6231 0.0149-0.4901 ( 437 PWs) bands (ev): -4.0896 -4.0896 -3.0517 -3.0517 1.4267 1.4267 3.9178 3.9178 4.0551 4.0551 11.0056 11.0056 11.2494 11.2494 12.8159 12.8159 14.1765 14.1765 k = 0.6173 0.0264-0.4901 ( 441 PWs) bands (ev): -4.1438 -4.1438 -2.9661 -2.9661 1.4166 1.4166 3.8683 3.8683 4.0077 4.0077 11.0315 11.0315 11.3488 11.3488 12.7469 12.7469 14.2497 14.2497 k = 0.6114 0.0379-0.4901 ( 441 PWs) bands (ev): -4.1955 -4.1955 -2.8837 -2.8837 1.4108 1.4108 3.8209 3.8209 3.9627 3.9627 11.0026 11.0026 11.4598 11.4598 12.7292 12.7292 14.3198 14.3198 k = 0.6055 0.0493-0.4901 ( 441 PWs) bands (ev): -4.2445 -4.2445 -2.8049 -2.8049 1.4093 1.4093 3.7757 3.7757 3.9200 3.9200 10.9258 10.9258 11.5786 11.5786 12.7587 12.7587 14.3868 14.3868 k = 0.5997 0.0608-0.4901 ( 441 PWs) bands (ev): -4.2910 -4.2910 -2.7300 -2.7300 1.4117 1.4117 3.7328 3.7328 3.8796 3.8796 10.8144 10.8144 11.7012 11.7012 12.8261 12.8261 14.4502 14.4502 k = 0.5938 0.0722-0.4901 ( 441 PWs) bands (ev): -4.3348 -4.3348 -2.6591 -2.6591 1.4180 1.4180 3.6921 3.6921 3.8417 3.8417 10.6808 10.6808 11.8252 11.8252 12.9210 12.9210 14.5100 14.5100 k = 0.5879 0.0837-0.4901 ( 441 PWs) bands (ev): -4.3760 -4.3760 -2.5924 -2.5924 1.4279 1.4279 3.6537 3.6537 3.8062 3.8062 10.5347 10.5347 11.9490 11.9490 13.0349 13.0349 14.5660 14.5660 k = 0.5821 0.0952-0.4901 ( 441 PWs) bands (ev): -4.4146 -4.4146 -2.5301 -2.5301 1.4411 1.4411 3.6177 3.6177 3.7732 3.7732 10.3830 10.3830 12.0715 12.0715 13.1614 13.1614 14.6180 14.6180 k = 0.5762 0.1066-0.4901 ( 441 PWs) bands (ev): -4.4506 -4.4506 -2.4722 -2.4722 1.4571 1.4571 3.5840 3.5840 3.7427 3.7427 10.2306 10.2306 12.1918 12.1918 13.2960 13.2960 14.6661 14.6661 k = 0.5704 0.1181-0.4901 ( 441 PWs) bands (ev): -4.4839 -4.4839 -2.4189 -2.4189 1.4756 1.4756 3.5527 3.5527 3.7148 3.7148 10.0809 10.0809 12.3090 12.3090 13.4354 13.4354 14.7101 14.7101 k = 0.5645 0.1296-0.4901 ( 447 PWs) bands (ev): -4.5146 -4.5146 -2.3702 -2.3702 1.4958 1.4958 3.5237 3.5237 3.6892 3.6892 9.9364 9.9364 12.4221 12.4221 13.5761 13.5761 14.7499 14.7499 k = 0.5586 0.1410-0.4901 ( 445 PWs) bands (ev): -4.5426 -4.5426 -2.3259 -2.3259 1.5175 1.5175 3.4974 3.4974 3.6663 3.6663 9.8004 9.8004 12.5304 12.5304 13.7180 13.7180 14.7857 14.7857 k = 0.5528 0.1525-0.4901 ( 445 PWs) bands (ev): -4.5680 -4.5680 -2.2863 -2.2863 1.5397 1.5397 3.4733 3.4733 3.6458 3.6458 9.6718 9.6718 12.6330 12.6330 13.8573 13.8573 14.8174 14.8174 k = 0.5469 0.1640-0.4901 ( 443 PWs) bands (ev): -4.5907 -4.5907 -2.2511 -2.2511 1.5620 1.5620 3.4518 3.4518 3.6277 3.6277 9.5534 9.5534 12.7287 12.7287 13.9929 13.9929 14.8453 14.8453 k = 0.5410 0.1754-0.4901 ( 443 PWs) bands (ev): -4.6107 -4.6107 -2.2204 -2.2204 1.5837 1.5837 3.4328 3.4328 3.6119 3.6119 9.4454 9.4454 12.8168 12.8168 14.1215 14.1215 14.8691 14.8691 k = 0.5352 0.1869-0.4901 ( 443 PWs) bands (ev): -4.6281 -4.6281 -2.1940 -2.1940 1.6041 1.6041 3.4162 3.4162 3.5985 3.5985 9.3502 9.3502 12.8959 12.8959 14.2414 14.2414 14.8892 14.8892 k = 0.5293 0.1984-0.4901 ( 446 PWs) bands (ev): -4.6429 -4.6429 -2.1719 -2.1719 1.6225 1.6225 3.4021 3.4021 3.5872 3.5872 9.2672 9.2672 12.9651 12.9651 14.3498 14.3498 14.9056 14.9056 k = 0.5235 0.2098-0.4901 ( 444 PWs) bands (ev): -4.6550 -4.6550 -2.1539 -2.1539 1.6384 1.6384 3.3907 3.3907 3.5783 3.5783 9.1993 9.1993 13.0235 13.0235 14.4444 14.4444 14.9187 14.9187 k = 0.5176 0.2213-0.4901 ( 446 PWs) bands (ev): -4.6645 -4.6645 -2.1400 -2.1400 1.6513 1.6513 3.3817 3.3817 3.5714 3.5714 9.1455 9.1455 13.0699 13.0699 14.5218 14.5218 14.9285 14.9285 k = 0.5117 0.2328-0.4901 ( 444 PWs) bands (ev): -4.6712 -4.6712 -2.1301 -2.1301 1.6609 1.6609 3.3754 3.3754 3.5665 3.5665 9.1067 9.1067 13.1039 13.1039 14.5797 14.5797 14.9353 14.9353 k = 0.5059 0.2442-0.4901 ( 444 PWs) bands (ev): -4.6752 -4.6752 -2.1243 -2.1243 1.6668 1.6668 3.3715 3.3715 3.5636 3.5636 9.0833 9.0833 13.1244 13.1244 14.6155 14.6155 14.9393 14.9393 k = 0.5000 0.2557-0.4901 ( 448 PWs) bands (ev): -4.6766 -4.6766 -2.1224 -2.1224 1.6687 1.6687 3.3702 3.3702 3.5626 3.5626 9.0753 9.0753 13.1313 13.1313 14.6275 14.6275 14.9404 14.9404 k = 0.5000 0.2557-0.4901 ( 448 PWs) bands (ev): -4.6766 -4.6766 -2.1224 -2.1224 1.6687 1.6687 3.3702 3.3702 3.5626 3.5626 9.0753 9.0753 13.1313 13.1313 14.6275 14.6275 14.9404 14.9404 k = 0.5075 0.2595-0.4805 ( 446 PWs) bands (ev): -4.6763 -4.6763 -2.1241 -2.1241 1.6664 1.6664 3.3743 3.3743 3.5654 3.5654 9.0786 9.0786 13.1238 13.1238 14.6220 14.6220 14.9375 14.9375 k = 0.5150 0.2633-0.4708 ( 446 PWs) bands (ev): -4.6753 -4.6753 -2.1294 -2.1294 1.6596 1.6596 3.3859 3.3859 3.5739 3.5739 9.0881 9.0881 13.1016 13.1016 14.6056 14.6056 14.9286 14.9286 k = 0.5225 0.2672-0.4612 ( 447 PWs) bands (ev): -4.6737 -4.6737 -2.1382 -2.1382 1.6486 1.6486 3.4041 3.4041 3.5890 3.5890 9.1037 9.1037 13.0650 13.0650 14.5791 14.5791 14.9136 14.9136 k = 0.5300 0.2710-0.4515 ( 445 PWs) bands (ev): -4.6713 -4.6713 -2.1503 -2.1503 1.6344 1.6344 3.4269 3.4269 3.6116 3.6116 9.1255 9.1255 13.0150 13.0150 14.5431 14.5431 14.8926 14.8926 k = 0.5375 0.2748-0.4419 ( 441 PWs) bands (ev): -4.6685 -4.6685 -2.1657 -2.1657 1.6177 1.6177 3.4523 3.4523 3.6430 3.6430 9.1533 9.1533 12.9527 12.9527 14.4986 14.4986 14.8656 14.8656 k = 0.5449 0.2787-0.4323 ( 441 PWs) bands (ev): -4.6655 -4.6655 -2.1841 -2.1841 1.5994 1.5994 3.4785 3.4785 3.6839 3.6839 9.1866 9.1866 12.8790 12.8790 14.4470 14.4470 14.8325 14.8325 k = 0.5524 0.2825-0.4226 ( 441 PWs) bands (ev): -4.6622 -4.6622 -2.2054 -2.2054 1.5804 1.5804 3.5046 3.5046 3.7343 3.7343 9.2253 9.2253 12.7954 12.7954 14.3896 14.3896 14.7936 14.7936 k = 0.5599 0.2863-0.4130 ( 441 PWs) bands (ev): -4.6588 -4.6588 -2.2292 -2.2292 1.5616 1.5616 3.5305 3.5305 3.7932 3.7932 9.2688 9.2688 12.7031 12.7031 14.3279 14.3279 14.7489 14.7489 k = 0.5674 0.2902-0.4033 ( 441 PWs) bands (ev): -4.6555 -4.6555 -2.2553 -2.2553 1.5437 1.5437 3.5566 3.5566 3.8595 3.8595 9.3167 9.3167 12.6033 12.6033 14.2631 14.2631 14.6989 14.6989 k = 0.5749 0.2940-0.3937 ( 441 PWs) bands (ev): -4.6525 -4.6525 -2.2833 -2.2833 1.5276 1.5276 3.5833 3.5833 3.9318 3.9318 9.3684 9.3684 12.4971 12.4971 14.1969 14.1969 14.6437 14.6437 k = 0.5824 0.2978-0.3840 ( 436 PWs) bands (ev): -4.6499 -4.6499 -2.3126 -2.3126 1.5138 1.5138 3.6111 3.6111 4.0090 4.0090 9.4235 9.4235 12.3858 12.3858 14.1308 14.1308 14.5841 14.5841 k = 0.5899 0.3016-0.3744 ( 436 PWs) bands (ev): -4.6483 -4.6483 -2.3429 -2.3429 1.5026 1.5026 3.6402 3.6402 4.0902 4.0902 9.4806 9.4806 12.2701 12.2701 14.0659 14.0659 14.5198 14.5198 k = 0.5974 0.3055-0.3648 ( 438 PWs) bands (ev): -4.6479 -4.6479 -2.3737 -2.3737 1.4945 1.4945 3.6709 3.6709 4.1746 4.1746 9.5388 9.5388 12.1511 12.1511 14.0039 14.0039 14.4514 14.4514 k = 0.6049 0.3093-0.3551 ( 438 PWs) bands (ev): -4.6489 -4.6489 -2.4042 -2.4042 1.4898 1.4898 3.7033 3.7033 4.2617 4.2617 9.5973 9.5973 12.0295 12.0295 13.9466 13.9466 14.3795 14.3795 k = 0.6124 0.3131-0.3455 ( 436 PWs) bands (ev): -4.6518 -4.6518 -2.4339 -2.4339 1.4888 1.4888 3.7374 3.7374 4.3509 4.3509 9.6556 9.6556 11.9062 11.9062 13.8954 13.8954 14.3045 14.3045 k = 0.6199 0.3170-0.3358 ( 436 PWs) bands (ev): -4.6570 -4.6570 -2.4623 -2.4623 1.4914 1.4914 3.7733 3.7733 4.4420 4.4420 9.7107 9.7107 11.7817 11.7817 13.8517 13.8517 14.2268 14.2268 k = 0.6273 0.3208-0.3262 ( 432 PWs) bands (ev): -4.6648 -4.6648 -2.4884 -2.4884 1.4979 1.4979 3.8111 3.8111 4.5346 4.5346 9.7630 9.7630 11.6569 11.6569 13.8178 13.8178 14.1473 14.1473 k = 0.6348 0.3246-0.3166 ( 432 PWs) bands (ev): -4.6757 -4.6757 -2.5119 -2.5119 1.5082 1.5082 3.8506 3.8506 4.6284 4.6284 9.8090 9.8090 11.5316 11.5316 13.7929 13.7929 14.0671 14.0671 k = 0.6348 0.3246-0.3166 ( 432 PWs) bands (ev): -4.6757 -4.6757 -2.5119 -2.5119 1.5082 1.5082 3.8506 3.8506 4.6284 4.6284 9.8090 9.8090 11.5316 11.5316 13.7929 13.7929 14.0671 14.0671 k = 0.6315 0.3229-0.3043 ( 434 PWs) bands (ev): -4.7144 -4.7144 -2.4766 -2.4766 1.4785 1.4785 3.8774 3.8774 4.6929 4.6929 9.8540 9.8540 11.4814 11.4814 13.8192 13.8192 14.1101 14.1101 k = 0.6281 0.3212-0.2921 ( 434 PWs) bands (ev): -4.7581 -4.7581 -2.4381 -2.4381 1.4570 1.4570 3.9064 3.9064 4.7595 4.7595 9.8987 9.8987 11.4284 11.4284 13.8478 13.8478 14.1354 14.1354 k = 0.6247 0.3195-0.2798 ( 435 PWs) bands (ev): -4.8061 -4.8061 -2.3980 -2.3980 1.4443 1.4443 3.9377 3.9377 4.8280 4.8280 9.9426 9.9426 11.3725 11.3725 13.8785 13.8785 14.1406 14.1406 k = 0.6214 0.3177-0.2676 ( 433 PWs) bands (ev): -4.8572 -4.8572 -2.3575 -2.3575 1.4409 1.4409 3.9713 3.9713 4.8986 4.8986 9.9860 9.9860 11.3136 11.3136 13.9123 13.9123 14.1249 14.1249 k = 0.6180 0.3160-0.2553 ( 429 PWs) bands (ev): -4.9108 -4.9108 -2.3180 -2.3180 1.4472 1.4472 4.0073 4.0073 4.9711 4.9711 10.0267 10.0267 11.2517 11.2517 13.9473 13.9473 14.0875 14.0875 k = 0.6146 0.3143-0.2430 ( 427 PWs) bands (ev): -4.9662 -4.9662 -2.2803 -2.2803 1.4635 1.4635 4.0455 4.0455 5.0455 5.0455 10.0644 10.0644 11.1867 11.1867 13.9826 13.9826 14.0305 14.0305 k = 0.6112 0.3126-0.2308 ( 427 PWs) bands (ev): -5.0227 -5.0227 -2.2454 -2.2454 1.4903 1.4903 4.0857 4.0857 5.1217 5.1217 10.0985 10.0985 11.1185 11.1185 13.9466 13.9466 14.0271 14.0271 k = 0.6079 0.3108-0.2185 ( 427 PWs) bands (ev): -5.0799 -5.0799 -2.2139 -2.2139 1.5276 1.5276 4.1281 4.1281 5.1997 5.1997 10.1284 10.1284 11.0472 11.0472 13.8510 13.8510 14.0678 14.0678 k = 0.6045 0.3091-0.2063 ( 427 PWs) bands (ev): -5.1373 -5.1373 -2.1864 -2.1864 1.5756 1.5756 4.1726 4.1726 5.2797 5.2797 10.1529 10.1529 10.9730 10.9730 13.7395 13.7395 14.1116 14.1116 k = 0.6011 0.3074-0.1940 ( 428 PWs) bands (ev): -5.1945 -5.1945 -2.1630 -2.1630 1.6341 1.6341 4.2192 4.2192 5.3614 5.3614 10.1712 10.1712 10.8958 10.8958 13.6150 13.6150 14.1580 14.1580 k = 0.5978 0.3057-0.1818 ( 430 PWs) bands (ev): -5.2514 -5.2514 -2.1440 -2.1440 1.7031 1.7031 4.2679 4.2679 5.4450 5.4450 10.1821 10.1821 10.8158 10.8158 13.4803 13.4803 14.2061 14.2061 k = 0.5944 0.3039-0.1695 ( 434 PWs) bands (ev): -5.3076 -5.3076 -2.1293 -2.1293 1.7823 1.7823 4.3185 4.3185 5.5304 5.5304 10.1848 10.1848 10.7330 10.7330 13.3380 13.3381 14.2571 14.2571 k = 0.5910 0.3022-0.1573 ( 434 PWs) bands (ev): -5.3628 -5.3628 -2.1188 -2.1188 1.8713 1.8713 4.3711 4.3711 5.6177 5.6177 10.1783 10.1783 10.6485 10.6485 13.1904 13.1904 14.3106 14.3106 k = 0.5876 0.3005-0.1450 ( 434 PWs) bands (ev): -5.4170 -5.4170 -2.1123 -2.1123 1.9697 1.9697 4.4257 4.4257 5.7068 5.7068 10.1612 10.1612 10.5623 10.5623 13.0386 13.0386 14.3664 14.3664 k = 0.5843 0.2988-0.1328 ( 434 PWs) bands (ev): -5.4699 -5.4699 -2.1094 -2.1094 2.0769 2.0769 4.4820 4.4820 5.7977 5.7977 10.1328 10.1328 10.4747 10.4747 12.8840 12.8840 14.4245 14.4245 k = 0.5809 0.2971-0.1205 ( 435 PWs) bands (ev): -5.5214 -5.5214 -2.1099 -2.1099 2.1925 2.1925 4.5402 4.5402 5.8904 5.8904 10.0920 10.0920 10.3861 10.3861 12.7278 12.7278 14.4849 14.4849 k = 0.5775 0.2953-0.1083 ( 435 PWs) bands (ev): -5.5713 -5.5713 -2.1134 -2.1134 2.3160 2.3160 4.5999 4.5999 5.9850 5.9850 10.0388 10.0388 10.2965 10.2965 12.5707 12.5707 14.5474 14.5474 k = 0.5742 0.2936-0.0960 ( 431 PWs) bands (ev): -5.6196 -5.6196 -2.1193 -2.1193 2.4471 2.4471 4.6613 4.6613 6.0813 6.0813 9.9733 9.9733 10.2056 10.2056 12.4137 12.4137 14.6119 14.6119 k = 0.5708 0.2919-0.0838 ( 429 PWs) bands (ev): -5.6663 -5.6663 -2.1274 -2.1274 2.5846 2.5846 4.7242 4.7242 6.1794 6.1794 9.8969 9.8969 10.1126 10.1126 12.2568 12.2568 14.6782 14.6782 k = 0.5674 0.2902-0.0715 ( 429 PWs) bands (ev): -5.7111 -5.7111 -2.1374 -2.1374 2.7283 2.7283 4.7883 4.7883 6.2791 6.2791 9.8110 9.8110 10.0157 10.0157 12.1002 12.1002 14.7460 14.7460 k = 0.5640 0.2884-0.0593 ( 429 PWs) bands (ev): -5.7541 -5.7541 -2.1487 -2.1487 2.8776 2.8776 4.8536 4.8536 6.3804 6.3804 9.7173 9.7173 9.9142 9.9142 11.9444 11.9444 14.8153 14.8153 k = 0.5607 0.2867-0.0470 ( 429 PWs) bands (ev): -5.7951 -5.7951 -2.1612 -2.1612 3.0322 3.0322 4.9199 4.9199 6.4832 6.4832 9.6171 9.6171 9.8079 9.8079 11.7892 11.7892 14.8856 14.8856 k = 0.5573 0.2850-0.0348 ( 429 PWs) bands (ev): -5.8341 -5.8341 -2.1745 -2.1745 3.1914 3.1914 4.9870 4.9870 6.5874 6.5874 9.5111 9.5111 9.6971 9.6971 11.6347 11.6347 14.9566 14.9566 k = 0.5539 0.2833-0.0225 ( 429 PWs) bands (ev): -5.8712 -5.8712 -2.1882 -2.1882 3.3549 3.3549 5.0547 5.0547 6.6927 6.6927 9.3990 9.3990 9.5834 9.5834 11.4808 11.4808 15.0280 15.0280 k = 0.5506 0.2815-0.0103 ( 431 PWs) bands (ev): -5.9061 -5.9061 -2.2023 -2.2023 3.5220 3.5220 5.1228 5.1228 6.7989 6.7989 9.2799 9.2799 9.4686 9.4686 11.3274 11.3274 15.0994 15.0994 k = 0.5472 0.2798 0.0020 ( 429 PWs) bands (ev): -5.9390 -5.9390 -2.2163 -2.2163 3.6925 3.6925 5.1909 5.1909 6.9057 6.9057 9.1540 9.1540 9.3561 9.3561 11.1748 11.1748 15.1707 15.1707 k = 0.5438 0.2781 0.0143 ( 427 PWs) bands (ev): -5.9697 -5.9697 -2.2301 -2.2301 3.8657 3.8657 5.2591 5.2591 7.0126 7.0126 9.0206 9.0206 9.2470 9.2470 11.0228 11.0228 15.2410 15.2410 k = 0.5405 0.2764 0.0265 ( 427 PWs) bands (ev): -5.9983 -5.9983 -2.2436 -2.2436 4.0414 4.0414 5.3265 5.3265 7.1185 7.1185 8.8808 8.8808 9.1424 9.1424 10.8718 10.8718 15.3097 15.3097 k = 0.5371 0.2746 0.0388 ( 423 PWs) bands (ev): -6.0245 -6.0245 -2.2564 -2.2564 4.2188 4.2188 5.3928 5.3928 7.2221 7.2221 8.7374 8.7374 9.0432 9.0432 10.7219 10.7219 15.3769 15.3769 k = 0.5337 0.2729 0.0510 ( 418 PWs) bands (ev): -6.0486 -6.0486 -2.2686 -2.2686 4.3972 4.3972 5.4576 5.4576 7.3213 7.3213 8.5936 8.5936 8.9493 8.9493 10.5737 10.5737 15.4425 15.4425 k = 0.5303 0.2712 0.0633 ( 418 PWs) bands (ev): -6.0705 -6.0705 -2.2800 -2.2800 4.5758 4.5758 5.5202 5.5202 7.4111 7.4111 8.4548 8.4548 8.8614 8.8614 10.4272 10.4272 15.5045 15.5045 k = 0.5270 0.2695 0.0755 ( 416 PWs) bands (ev): -6.0901 -6.0901 -2.2904 -2.2904 4.7537 4.7537 5.5804 5.5804 7.4835 7.4835 8.3302 8.3302 8.7800 8.7800 10.2835 10.2835 15.5643 15.5643 k = 0.5236 0.2677 0.0878 ( 418 PWs) bands (ev): -6.1075 -6.1075 -2.2999 -2.2999 4.9294 4.9294 5.6375 5.6375 7.5235 7.5235 8.2352 8.2352 8.7059 8.7059 10.1435 10.1435 15.6183 15.6183 k = 0.5202 0.2660 0.1000 ( 419 PWs) bands (ev): -6.1226 -6.1226 -2.3083 -2.3083 5.1010 5.1010 5.6913 5.6913 7.5124 7.5124 8.1888 8.1888 8.6405 8.6405 10.0085 10.0085 15.6672 15.6672 k = 0.5169 0.2643 0.1123 ( 415 PWs) bands (ev): -6.1353 -6.1353 -2.3154 -2.3154 5.2655 5.2655 5.7418 5.7418 7.4469 7.4469 8.1947 8.1947 8.5858 8.5858 9.8805 9.8805 15.7108 15.7108 k = 0.5135 0.2626 0.1245 ( 413 PWs) bands (ev): -6.1458 -6.1458 -2.3213 -2.3213 5.4171 5.4171 5.7901 5.7901 7.3458 7.3458 8.2329 8.2329 8.5440 8.5440 9.7623 9.7623 15.7478 15.7478 k = 0.5101 0.2609 0.1368 ( 414 PWs) bands (ev): -6.1539 -6.1539 -2.3260 -2.3260 5.5467 5.5467 5.8385 5.8385 7.2332 7.2332 8.2782 8.2782 8.5189 8.5189 9.6580 9.6580 15.7775 15.7775 k = 0.5067 0.2591 0.1490 ( 418 PWs) bands (ev): -6.1597 -6.1597 -2.3294 -2.3294 5.6420 5.6420 5.8890 5.8890 7.1290 7.1290 8.3111 8.3111 8.5133 8.5133 9.5737 9.5737 15.7989 15.7989 k = 0.5034 0.2574 0.1613 ( 418 PWs) bands (ev): -6.1632 -6.1632 -2.3314 -2.3314 5.6961 5.6961 5.9345 5.9345 7.0536 7.0536 8.3262 8.3262 8.5216 8.5216 9.5179 9.5179 15.8122 15.8122 k = 0.5000 0.2557 0.1735 ( 418 PWs) bands (ev): -6.1644 -6.1644 -2.3321 -2.3321 5.7129 5.7129 5.9537 5.9537 7.0255 7.0255 8.3298 8.3298 8.5272 8.5272 9.4981 9.4981 15.8167 15.8167 k = 0.5000-0.3610-0.2450 ( 434 PWs) bands (ev): -4.7122 -4.7122 -3.4746 -3.4746 4.7409 4.7409 4.8183 4.8183 7.2564 7.2564 7.3299 7.3299 8.0410 8.0410 9.0659 9.0659 16.7987 16.7987 k = 0.5084-0.3531-0.2396 ( 431 PWs) bands (ev): -4.7118 -4.7118 -3.4735 -3.4735 4.7392 4.7392 4.8051 4.8051 7.1806 7.1806 7.4067 7.4067 8.0579 8.0579 9.0700 9.0700 16.6750 16.6750 k = 0.5169-0.3451-0.2342 ( 431 PWs) bands (ev): -4.7107 -4.7107 -3.4704 -3.4704 4.7325 4.7325 4.7666 4.7666 7.0779 7.0779 7.5120 7.5120 8.1071 8.1071 9.0813 9.0813 16.4965 16.4965 k = 0.5253-0.3371-0.2288 ( 431 PWs) bands (ev): -4.7089 -4.7089 -3.4653 -3.4653 4.6986 4.6986 4.7280 4.7280 6.9738 6.9738 7.6207 7.6207 8.1860 8.1860 9.1001 9.1001 16.3149 16.3149 k = 0.5337-0.3291-0.2234 ( 433 PWs) bands (ev): -4.7064 -4.7064 -3.4581 -3.4581 4.6167 4.6167 4.7134 4.7134 6.8699 6.8699 7.7316 7.7316 8.2909 8.2909 9.1260 9.1260 16.1346 16.1346 k = 0.5421-0.3211-0.2179 ( 435 PWs) bands (ev): -4.7032 -4.7032 -3.4488 -3.4488 4.5165 4.5165 4.6967 4.6967 6.7667 6.7667 7.8442 7.8442 8.4178 8.4178 9.1591 9.1591 15.9567 15.9567 k = 0.5506-0.3131-0.2125 ( 435 PWs) bands (ev): -4.6994 -4.6994 -3.4375 -3.4375 4.4026 4.4026 4.6773 4.6773 6.6646 6.6646 7.9581 7.9581 8.5636 8.5636 9.1993 9.1993 15.7835 15.7835 k = 0.5590-0.3051-0.2071 ( 438 PWs) bands (ev): -4.6950 -4.6950 -3.4241 -3.4241 4.2787 4.2787 4.6550 4.6550 6.5635 6.5635 8.0724 8.0724 8.7256 8.7256 9.2461 9.2461 15.6126 15.6126 k = 0.5674-0.2971-0.2017 ( 442 PWs) bands (ev): -4.6900 -4.6900 -3.4088 -3.4088 4.1473 4.1473 4.6300 4.6300 6.4636 6.4636 8.1867 8.1867 8.9009 8.9009 9.2991 9.2991 15.4440 15.4440 k = 0.5758-0.2891-0.1962 ( 442 PWs) bands (ev): -4.6846 -4.6846 -3.3915 -3.3915 4.0108 4.0108 4.6026 4.6026 6.3653 6.3653 8.3007 8.3007 9.0872 9.0872 9.3590 9.3590 15.2835 15.2835 k = 0.5843-0.2811-0.1908 ( 442 PWs) bands (ev): -4.6787 -4.6787 -3.3721 -3.3721 3.8710 3.8710 4.5732 4.5732 6.2685 6.2685 8.4138 8.4138 9.2812 9.2812 9.4264 9.4264 15.1283 15.1283 k = 0.5927-0.2732-0.1854 ( 442 PWs) bands (ev): -4.6724 -4.6724 -3.3508 -3.3508 3.7292 3.7292 4.5419 4.5419 6.1733 6.1733 8.5257 8.5257 9.4616 9.4616 9.5209 9.5209 14.9788 14.9788 k = 0.6011-0.2652-0.1800 ( 442 PWs) bands (ev): -4.6659 -4.6659 -3.3276 -3.3276 3.5868 3.5868 4.5090 4.5090 6.0798 6.0798 8.6360 8.6360 9.5583 9.5583 9.7109 9.7109 14.8352 14.8352 k = 0.6096-0.2572-0.1746 ( 443 PWs) bands (ev): -4.6592 -4.6592 -3.3025 -3.3025 3.4448 3.4448 4.4749 4.4749 5.9879 5.9879 8.7442 8.7442 9.6399 9.6399 9.9265 9.9265 14.6978 14.6978 k = 0.6180-0.2492-0.1691 ( 445 PWs) bands (ev): -4.6525 -4.6525 -3.2755 -3.2755 3.3039 3.3039 4.4397 4.4397 5.8979 5.8979 8.8500 8.8500 9.7241 9.7241 10.1481 10.1481 14.5675 14.5675 k = 0.6264-0.2412-0.1637 ( 443 PWs) bands (ev): -4.6458 -4.6458 -3.2465 -3.2465 3.1650 3.1650 4.4037 4.4037 5.8098 5.8098 8.9532 8.9532 9.8121 9.8121 10.3747 10.3747 14.4451 14.4451 k = 0.6348-0.2332-0.1583 ( 443 PWs) bands (ev): -4.6392 -4.6392 -3.2158 -3.2158 3.0286 3.0286 4.3672 4.3672 5.7235 5.7235 9.0528 9.0528 9.9028 9.9028 10.6048 10.6048 14.3299 14.3299 k = 0.6433-0.2252-0.1529 ( 443 PWs) bands (ev): -4.6329 -4.6329 -3.1833 -3.1833 2.8952 2.8952 4.3303 4.3303 5.6391 5.6391 9.1486 9.1486 9.9964 9.9964 10.8376 10.8376 14.2229 14.2229 k = 0.6517-0.2172-0.1474 ( 443 PWs) bands (ev): -4.6270 -4.6270 -3.1491 -3.1491 2.7653 2.7653 4.2934 4.2934 5.5567 5.5567 9.2400 9.2400 10.0926 10.0926 11.0725 11.0725 14.1247 14.1247 k = 0.6601-0.2092-0.1420 ( 441 PWs) bands (ev): -4.6217 -4.6217 -3.1131 -3.1131 2.6395 2.6395 4.2565 4.2565 5.4764 5.4764 9.3264 9.3264 10.1911 10.1911 11.3097 11.3097 14.0358 14.0358 k = 0.6685-0.2012-0.1366 ( 441 PWs) bands (ev): -4.6171 -4.6171 -3.0755 -3.0755 2.5179 2.5179 4.2198 4.2198 5.3980 5.3980 9.4073 9.4073 10.2913 10.2913 11.5466 11.5466 13.9567 13.9567 k = 0.6770-0.1933-0.1312 ( 441 PWs) bands (ev): -4.6133 -4.6133 -3.0362 -3.0362 2.4011 2.4011 4.1836 4.1836 5.3217 5.3217 9.4819 9.4819 10.3933 10.3933 11.7831 11.7831 13.8877 13.8877 k = 0.6854-0.1853-0.1257 ( 437 PWs) bands (ev): -4.6106 -4.6106 -2.9954 -2.9954 2.2893 2.2893 4.1481 4.1481 5.2475 5.2475 9.5505 9.5505 10.4968 10.4968 12.0203 12.0203 13.8293 13.8293 k = 0.6938-0.1773-0.1203 ( 438 PWs) bands (ev): -4.6091 -4.6091 -2.9530 -2.9530 2.1828 2.1828 4.1132 4.1132 5.1754 5.1754 9.6111 9.6111 10.6010 10.6010 12.2537 12.2537 13.7818 13.7818 k = 0.7023-0.1693-0.1149 ( 436 PWs) bands (ev): -4.6088 -4.6088 -2.9092 -2.9092 2.0820 2.0820 4.0793 4.0793 5.1055 5.1055 9.6641 9.6641 10.7063 10.7063 12.4843 12.4843 13.7455 13.7455 k = 0.7107-0.1613-0.1095 ( 436 PWs) bands (ev): -4.6102 -4.6102 -2.8639 -2.8639 1.9871 1.9871 4.0463 4.0463 5.0377 5.0377 9.7091 9.7091 10.8115 10.8115 12.7104 12.7104 13.7205 13.7205 k = 0.7191-0.1533-0.1041 ( 438 PWs) bands (ev): -4.6133 -4.6133 -2.8173 -2.8173 1.8984 1.8984 4.0143 4.0143 4.9721 4.9721 9.7454 9.7454 10.9167 10.9167 12.9306 12.9306 13.7052 13.7052 k = 0.7275-0.1453-0.0986 ( 438 PWs) bands (ev): -4.6183 -4.6183 -2.7694 -2.7694 1.8161 1.8161 3.9835 3.9835 4.9089 4.9089 9.7743 9.7743 11.0216 11.0216 13.1430 13.1430 13.7032 13.7032 k = 0.7360-0.1373-0.0932 ( 438 PWs) bands (ev): -4.6252 -4.6252 -2.7202 -2.7202 1.7405 1.7405 3.9541 3.9541 4.8479 4.8479 9.7952 9.7952 11.1259 11.1259 13.3450 13.3450 13.7130 13.7130 k = 0.7444-0.1293-0.0878 ( 438 PWs) bands (ev): -4.6343 -4.6343 -2.6698 -2.6698 1.6717 1.6717 3.9260 3.9260 4.7894 4.7894 9.8085 9.8085 11.2293 11.2293 13.5301 13.5301 13.7382 13.7382 k = 0.7528-0.1213-0.0824 ( 436 PWs) bands (ev): -4.6457 -4.6457 -2.6182 -2.6182 1.6100 1.6100 3.8994 3.8994 4.7332 4.7332 9.8149 9.8149 11.3324 11.3324 13.6740 13.6740 13.8004 13.8004 k = 0.7612-0.1134-0.0769 ( 434 PWs) bands (ev): -4.6594 -4.6594 -2.5656 -2.5656 1.5554 1.5554 3.8742 3.8742 4.6795 4.6795 9.8148 9.8148 11.4330 11.4330 13.7458 13.7458 13.9269 13.9269 k = 0.7697-0.1054-0.0715 ( 432 PWs) bands (ev): -4.6757 -4.6757 -2.5119 -2.5119 1.5082 1.5082 3.8506 3.8506 4.6284 4.6284 9.8090 9.8090 11.5316 11.5316 13.7929 13.7929 14.0671 14.0671 Writing output data file As.save init_run : 0.03s CPU 0.13s WALL ( 1 calls) electrons : 18.63s CPU 19.42s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 18.62s CPU 19.41s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.00s CPU 0.00s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.00s WALL ( 364 calls) cegterg : 17.24s CPU 17.74s WALL ( 391 calls) Called by sum_band: Called by *egterg: h_psi : 6.39s CPU 6.62s WALL ( 5808 calls) s_psi : 0.11s CPU 0.10s WALL ( 5808 calls) g_psi : 0.01s CPU 0.01s WALL ( 5053 calls) cdiaghg : 10.27s CPU 10.54s WALL ( 5417 calls) cegterg:over : 0.50s CPU 0.54s WALL ( 5053 calls) cegterg:upda : 0.35s CPU 0.40s WALL ( 5053 calls) cegterg:last : 0.18s CPU 0.21s WALL ( 1056 calls) cdiaghg:chol : 0.58s CPU 0.58s WALL ( 5417 calls) cdiaghg:inve : 0.15s CPU 0.13s WALL ( 5417 calls) cdiaghg:para : 0.71s CPU 0.78s WALL ( 10834 calls) Called by h_psi: h_psi:vloc : 5.96s CPU 6.22s WALL ( 5808 calls) h_psi:vnl : 0.40s CPU 0.38s WALL ( 5808 calls) add_vuspsi : 0.13s CPU 0.12s WALL ( 5808 calls) General routines calbec : 0.24s CPU 0.25s WALL ( 5808 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 5.69s CPU 5.90s WALL ( 224396 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.05s CPU 0.12s WALL ( 728 calls) Parallel routines fft_scatter : 3.46s CPU 3.62s WALL ( 224419 calls) PWSCF : 22.93s CPU 37.31s WALL This run was terminated on: 13:21:44 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=