Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:57:51 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: ./Zr2Cu.save/ file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 36 31 8 1566 1207 184 Max 37 32 9 1573 1222 193 Sum 1323 1117 321 56497 43745 6797 bravais-lattice index = 14 lattice parameter (alat) = 10.8373 a.u. unit-cell volume = 914.9822 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 237.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.837329 celldm(2)= 1.000000 celldm(3)= 1.458238 celldm(4)= 0.527724 celldm(5)= 0.527724 celldm(6)= 0.805329 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.805329 0.592828 0.000000 ) a(3) = ( 0.769547 0.252701 1.212599 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.358453 -0.351529 ) b(2) = ( 0.000000 1.686830 -0.351529 ) b(3) = ( 0.000000 0.000000 0.824675 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Cu 11.00 63.54600 Cu( 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= 371 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026954 k( 2) = ( 0.0142857 0.0046911 -0.0100437), wk = 0.0026954 k( 3) = ( 0.0285714 0.0093822 -0.0200874), wk = 0.0026954 k( 4) = ( 0.0428571 0.0140733 -0.0301311), wk = 0.0026954 k( 5) = ( 0.0571429 0.0187644 -0.0401748), wk = 0.0026954 k( 6) = ( 0.0714286 0.0234555 -0.0502185), wk = 0.0026954 k( 7) = ( 0.0857143 0.0281466 -0.0602622), wk = 0.0026954 k( 8) = ( 0.1000000 0.0328377 -0.0703059), wk = 0.0026954 k( 9) = ( 0.1142857 0.0375288 -0.0803496), wk = 0.0026954 k( 10) = ( 0.1285714 0.0422199 -0.0903933), wk = 0.0026954 k( 11) = ( 0.1428571 0.0469109 -0.1004369), wk = 0.0026954 k( 12) = ( 0.1571429 0.0516020 -0.1104806), wk = 0.0026954 k( 13) = ( 0.1714286 0.0562931 -0.1205243), wk = 0.0026954 k( 14) = ( 0.1857143 0.0609842 -0.1305680), wk = 0.0026954 k( 15) = ( 0.2000000 0.0656753 -0.1406117), wk = 0.0026954 k( 16) = ( 0.2142857 0.0703664 -0.1506554), wk = 0.0026954 k( 17) = ( 0.2285714 0.0750575 -0.1606991), wk = 0.0026954 k( 18) = ( 0.2428571 0.0797486 -0.1707428), wk = 0.0026954 k( 19) = ( 0.2571429 0.0844397 -0.1807865), wk = 0.0026954 k( 20) = ( 0.2714286 0.0891308 -0.1908302), wk = 0.0026954 k( 21) = ( 0.2857143 0.0938219 -0.2008739), wk = 0.0026954 k( 22) = ( 0.3000000 0.0985130 -0.2109176), wk = 0.0026954 k( 23) = ( 0.3142857 0.1032041 -0.2209613), wk = 0.0026954 k( 24) = ( 0.3285714 0.1078952 -0.2310050), wk = 0.0026954 k( 25) = ( 0.3428571 0.1125863 -0.2410487), wk = 0.0026954 k( 26) = ( 0.3571429 0.1172774 -0.2510924), wk = 0.0026954 k( 27) = ( 0.3714286 0.1219685 -0.2611361), wk = 0.0026954 k( 28) = ( 0.3857143 0.1266596 -0.2711798), wk = 0.0026954 k( 29) = ( 0.4000000 0.1313507 -0.2812235), wk = 0.0026954 k( 30) = ( 0.4142857 0.1360418 -0.2912672), wk = 0.0026954 k( 31) = ( 0.4285714 0.1407329 -0.3013109), wk = 0.0026954 k( 32) = ( 0.4428571 0.1454239 -0.3113545), wk = 0.0026954 k( 33) = ( 0.4571429 0.1501150 -0.3213982), wk = 0.0026954 k( 34) = ( 0.4714286 0.1548061 -0.3314419), wk = 0.0026954 k( 35) = ( 0.4857143 0.1594972 -0.3414856), wk = 0.0026954 k( 36) = ( 0.5000000 0.1641883 -0.3515293), wk = 0.0026954 k( 37) = ( 0.5000000 0.1641883 -0.3515293), wk = 0.0026954 k( 38) = ( 0.5077181 0.1667228 -0.3393677), wk = 0.0026954 k( 39) = ( 0.5154362 0.1692572 -0.3272061), wk = 0.0026954 k( 40) = ( 0.5231543 0.1717916 -0.3150444), wk = 0.0026954 k( 41) = ( 0.5308723 0.1743261 -0.3028828), wk = 0.0026954 k( 42) = ( 0.5385904 0.1768605 -0.2907212), wk = 0.0026954 k( 43) = ( 0.5385904 0.1768605 -0.2907212), wk = 0.0026954 k( 44) = ( 0.5366609 0.1762269 -0.2731447), wk = 0.0026954 k( 45) = ( 0.5347314 0.1755933 -0.2555683), wk = 0.0026954 k( 46) = ( 0.5328019 0.1749597 -0.2379918), wk = 0.0026954 k( 47) = ( 0.5308723 0.1743261 -0.2204153), wk = 0.0026954 k( 48) = ( 0.5289428 0.1736925 -0.2028389), wk = 0.0026954 k( 49) = ( 0.5270133 0.1730589 -0.1852624), wk = 0.0026954 k( 50) = ( 0.5250838 0.1724253 -0.1676859), wk = 0.0026954 k( 51) = ( 0.5231543 0.1717916 -0.1501095), wk = 0.0026954 k( 52) = ( 0.5212247 0.1711580 -0.1325330), wk = 0.0026954 k( 53) = ( 0.5192952 0.1705244 -0.1149565), wk = 0.0026954 k( 54) = ( 0.5173657 0.1698908 -0.0973801), wk = 0.0026954 k( 55) = ( 0.5154362 0.1692572 -0.0798036), wk = 0.0026954 k( 56) = ( 0.5135066 0.1686236 -0.0622271), wk = 0.0026954 k( 57) = ( 0.5115771 0.1679900 -0.0446507), wk = 0.0026954 k( 58) = ( 0.5096476 0.1673564 -0.0270742), wk = 0.0026954 k( 59) = ( 0.5077181 0.1667228 -0.0094977), wk = 0.0026954 k( 60) = ( 0.5057886 0.1660892 0.0080787), wk = 0.0026954 k( 61) = ( 0.5038590 0.1654555 0.0256552), wk = 0.0026954 k( 62) = ( 0.5019295 0.1648219 0.0432317), wk = 0.0026954 k( 63) = ( 0.5000000 0.1641883 0.0608081), wk = 0.0026954 k( 64) = ( 0.5000000 0.1641883 0.0608081), wk = 0.0026954 k( 65) = ( 0.5055635 0.1472458 0.0608081), wk = 0.0026954 k( 66) = ( 0.5111270 0.1303033 0.0608081), wk = 0.0026954 k( 67) = ( 0.5166906 0.1133608 0.0608081), wk = 0.0026954 k( 68) = ( 0.5222541 0.0964183 0.0608081), wk = 0.0026954 k( 69) = ( 0.5278176 0.0794758 0.0608081), wk = 0.0026954 k( 70) = ( 0.5333811 0.0625333 0.0608081), wk = 0.0026954 k( 71) = ( 0.5389447 0.0455908 0.0608081), wk = 0.0026954 k( 72) = ( 0.5445082 0.0286483 0.0608081), wk = 0.0026954 k( 73) = ( 0.5500717 0.0117058 0.0608081), wk = 0.0026954 k( 74) = ( 0.5556352 -0.0052367 0.0608081), wk = 0.0026954 k( 75) = ( 0.5611987 -0.0221792 0.0608081), wk = 0.0026954 k( 76) = ( 0.5667623 -0.0391217 0.0608081), wk = 0.0026954 k( 77) = ( 0.5723258 -0.0560642 0.0608081), wk = 0.0026954 k( 78) = ( 0.5778893 -0.0730067 0.0608081), wk = 0.0026954 k( 79) = ( 0.5834528 -0.0899492 0.0608081), wk = 0.0026954 k( 80) = ( 0.5890164 -0.1068917 0.0608081), wk = 0.0026954 k( 81) = ( 0.5945799 -0.1238342 0.0608081), wk = 0.0026954 k( 82) = ( 0.6001434 -0.1407767 0.0608081), wk = 0.0026954 k( 83) = ( 0.6057069 -0.1577192 0.0608081), wk = 0.0026954 k( 84) = ( 0.6112705 -0.1746617 0.0608081), wk = 0.0026954 k( 85) = ( 0.6168340 -0.1916042 0.0608081), wk = 0.0026954 k( 86) = ( 0.6223975 -0.2085467 0.0608081), wk = 0.0026954 k( 87) = ( 0.6279610 -0.2254893 0.0608081), wk = 0.0026954 k( 88) = ( 0.6335245 -0.2424318 0.0608081), wk = 0.0026954 k( 89) = ( 0.6390881 -0.2593743 0.0608081), wk = 0.0026954 k( 90) = ( 0.6446516 -0.2763167 0.0608081), wk = 0.0026954 k( 91) = ( 0.6502151 -0.2932593 0.0608081), wk = 0.0026954 k( 92) = ( 0.6557786 -0.3102018 0.0608081), wk = 0.0026954 k( 93) = ( 0.6613421 -0.3271443 0.0608081), wk = 0.0026954 k( 94) = ( 0.6669057 -0.3440868 0.0608081), wk = 0.0026954 k( 95) = ( 0.6724692 -0.3610293 0.0608081), wk = 0.0026954 k( 96) = ( 0.6780327 -0.3779718 0.0608081), wk = 0.0026954 k( 97) = ( 0.6835962 -0.3949143 0.0608081), wk = 0.0026954 k( 98) = ( 0.6891598 -0.4118568 0.0608081), wk = 0.0026954 k( 99) = ( 0.6947233 -0.4287993 0.0608081), wk = 0.0026954 k( 100) = ( 0.7002868 -0.4457418 0.0608081), wk = 0.0026954 k( 101) = ( 0.7058503 -0.4626843 0.0608081), wk = 0.0026954 k( 102) = ( 0.7114139 -0.4796268 0.0608081), wk = 0.0026954 k( 103) = ( 0.7169774 -0.4965693 0.0608081), wk = 0.0026954 k( 104) = ( 0.7225409 -0.5135118 0.0608081), wk = 0.0026954 k( 105) = ( 0.7281044 -0.5304543 0.0608081), wk = 0.0026954 k( 106) = ( 0.7336679 -0.5473968 0.0608081), wk = 0.0026954 k( 107) = ( 0.7392315 -0.5643393 0.0608081), wk = 0.0026954 k( 108) = ( 0.2607685 -0.7941141 0.4123375), wk = 0.0026954 k( 109) = ( 0.2550997 -0.7768508 0.4123375), wk = 0.0026954 k( 110) = ( 0.2494308 -0.7595874 0.4123375), wk = 0.0026954 k( 111) = ( 0.2437619 -0.7423241 0.4123375), wk = 0.0026954 k( 112) = ( 0.2380930 -0.7250607 0.4123375), wk = 0.0026954 k( 113) = ( 0.2324241 -0.7077974 0.4123375), wk = 0.0026954 k( 114) = ( 0.2267552 -0.6905340 0.4123375), wk = 0.0026954 k( 115) = ( 0.2210864 -0.6732707 0.4123375), wk = 0.0026954 k( 116) = ( 0.2154175 -0.6560073 0.4123375), wk = 0.0026954 k( 117) = ( 0.2097486 -0.6387440 0.4123375), wk = 0.0026954 k( 118) = ( 0.2040797 -0.6214806 0.4123375), wk = 0.0026954 k( 119) = ( 0.1984108 -0.6042173 0.4123375), wk = 0.0026954 k( 120) = ( 0.1927420 -0.5869539 0.4123375), wk = 0.0026954 k( 121) = ( 0.1870731 -0.5696906 0.4123375), wk = 0.0026954 k( 122) = ( 0.1814042 -0.5524272 0.4123375), wk = 0.0026954 k( 123) = ( 0.1757353 -0.5351639 0.4123375), wk = 0.0026954 k( 124) = ( 0.1700664 -0.5179005 0.4123375), wk = 0.0026954 k( 125) = ( 0.1643976 -0.5006371 0.4123375), wk = 0.0026954 k( 126) = ( 0.1587287 -0.4833738 0.4123375), wk = 0.0026954 k( 127) = ( 0.1530598 -0.4661105 0.4123375), wk = 0.0026954 k( 128) = ( 0.1473909 -0.4488471 0.4123375), wk = 0.0026954 k( 129) = ( 0.1417220 -0.4315838 0.4123375), wk = 0.0026954 k( 130) = ( 0.1360532 -0.4143204 0.4123375), wk = 0.0026954 k( 131) = ( 0.1303843 -0.3970571 0.4123375), wk = 0.0026954 k( 132) = ( 0.1247154 -0.3797937 0.4123375), wk = 0.0026954 k( 133) = ( 0.1190465 -0.3625303 0.4123375), wk = 0.0026954 k( 134) = ( 0.1133776 -0.3452670 0.4123375), wk = 0.0026954 k( 135) = ( 0.1077087 -0.3280036 0.4123375), wk = 0.0026954 k( 136) = ( 0.1020399 -0.3107403 0.4123375), wk = 0.0026954 k( 137) = ( 0.0963710 -0.2934770 0.4123375), wk = 0.0026954 k( 138) = ( 0.0907021 -0.2762136 0.4123375), wk = 0.0026954 k( 139) = ( 0.0850332 -0.2589503 0.4123375), wk = 0.0026954 k( 140) = ( 0.0793643 -0.2416869 0.4123375), wk = 0.0026954 k( 141) = ( 0.0736955 -0.2244236 0.4123375), wk = 0.0026954 k( 142) = ( 0.0680266 -0.2071602 0.4123375), wk = 0.0026954 k( 143) = ( 0.0623577 -0.1898968 0.4123375), wk = 0.0026954 k( 144) = ( 0.0566888 -0.1726335 0.4123375), wk = 0.0026954 k( 145) = ( 0.0510199 -0.1553702 0.4123375), wk = 0.0026954 k( 146) = ( 0.0453510 -0.1381068 0.4123375), wk = 0.0026954 k( 147) = ( 0.0396822 -0.1208435 0.4123375), wk = 0.0026954 k( 148) = ( 0.0340133 -0.1035801 0.4123375), wk = 0.0026954 k( 149) = ( 0.0283444 -0.0863168 0.4123375), wk = 0.0026954 k( 150) = ( 0.0226755 -0.0690534 0.4123375), wk = 0.0026954 k( 151) = ( 0.0170066 -0.0517900 0.4123375), wk = 0.0026954 k( 152) = ( 0.0113378 -0.0345267 0.4123375), wk = 0.0026954 k( 153) = ( 0.0056689 -0.0172633 0.4123375), wk = 0.0026954 k( 154) = ( 0.0000000 0.0000000 0.4123375), wk = 0.0026954 k( 155) = ( 0.0000000 0.0000000 0.4123375), wk = 0.0026954 k( 156) = ( 0.0170892 0.0056117 0.4123375), wk = 0.0026954 k( 157) = ( 0.0341785 0.0112234 0.4123375), wk = 0.0026954 k( 158) = ( 0.0512677 0.0168351 0.4123375), wk = 0.0026954 k( 159) = ( 0.0683570 0.0224468 0.4123375), wk = 0.0026954 k( 160) = ( 0.0854462 0.0280585 0.4123375), wk = 0.0026954 k( 161) = ( 0.1025355 0.0336703 0.4123375), wk = 0.0026954 k( 162) = ( 0.1196247 0.0392820 0.4123375), wk = 0.0026954 k( 163) = ( 0.1367140 0.0448937 0.4123375), wk = 0.0026954 k( 164) = ( 0.1538032 0.0505054 0.4123375), wk = 0.0026954 k( 165) = ( 0.1708924 0.0561171 0.4123375), wk = 0.0026954 k( 166) = ( 0.1879817 0.0617288 0.4123375), wk = 0.0026954 k( 167) = ( 0.2050709 0.0673405 0.4123375), wk = 0.0026954 k( 168) = ( 0.2221602 0.0729522 0.4123375), wk = 0.0026954 k( 169) = ( 0.2392494 0.0785639 0.4123375), wk = 0.0026954 k( 170) = ( 0.2563387 0.0841756 0.4123375), wk = 0.0026954 k( 171) = ( 0.2734279 0.0897873 0.4123375), wk = 0.0026954 k( 172) = ( 0.2905171 0.0953990 0.4123375), wk = 0.0026954 k( 173) = ( 0.3076064 0.1010108 0.4123375), wk = 0.0026954 k( 174) = ( 0.3246956 0.1066225 0.4123375), wk = 0.0026954 k( 175) = ( 0.3417849 0.1122342 0.4123375), wk = 0.0026954 k( 176) = ( 0.3588741 0.1178459 0.4123375), wk = 0.0026954 k( 177) = ( 0.3759633 0.1234576 0.4123375), wk = 0.0026954 k( 178) = ( 0.3930526 0.1290693 0.4123375), wk = 0.0026954 k( 179) = ( 0.4101418 0.1346810 0.4123375), wk = 0.0026954 k( 180) = ( 0.4272311 0.1402927 0.4123375), wk = 0.0026954 k( 181) = ( 0.4443203 0.1459044 0.4123375), wk = 0.0026954 k( 182) = ( 0.4614096 0.1515161 0.4123375), wk = 0.0026954 k( 183) = ( 0.5000000 0.1641883 -0.3515293), wk = 0.0026954 k( 184) = ( 0.5055530 0.1472779 -0.3515293), wk = 0.0026954 k( 185) = ( 0.5111060 0.1303674 -0.3515293), wk = 0.0026954 k( 186) = ( 0.5166590 0.1134569 -0.3515293), wk = 0.0026954 k( 187) = ( 0.5222120 0.0965464 -0.3515293), wk = 0.0026954 k( 188) = ( 0.5277650 0.0796360 -0.3515293), wk = 0.0026954 k( 189) = ( 0.5333180 0.0627255 -0.3515293), wk = 0.0026954 k( 190) = ( 0.5388710 0.0458150 -0.3515293), wk = 0.0026954 k( 191) = ( 0.5444240 0.0289045 -0.3515293), wk = 0.0026954 k( 192) = ( 0.5499770 0.0119941 -0.3515293), wk = 0.0026954 k( 193) = ( 0.5555300 -0.0049164 -0.3515293), wk = 0.0026954 k( 194) = ( 0.5610831 -0.0218269 -0.3515293), wk = 0.0026954 k( 195) = ( 0.5666361 -0.0387374 -0.3515293), wk = 0.0026954 k( 196) = ( 0.5721891 -0.0556478 -0.3515293), wk = 0.0026954 k( 197) = ( 0.5777421 -0.0725583 -0.3515293), wk = 0.0026954 k( 198) = ( 0.5832951 -0.0894688 -0.3515293), wk = 0.0026954 k( 199) = ( 0.5888481 -0.1063792 -0.3515293), wk = 0.0026954 k( 200) = ( 0.5944011 -0.1232897 -0.3515293), wk = 0.0026954 k( 201) = ( 0.5999541 -0.1402002 -0.3515293), wk = 0.0026954 k( 202) = ( 0.6055071 -0.1571107 -0.3515293), wk = 0.0026954 k( 203) = ( 0.6110601 -0.1740211 -0.3515293), wk = 0.0026954 k( 204) = ( 0.6166131 -0.1909316 -0.3515293), wk = 0.0026954 k( 205) = ( 0.6221661 -0.2078421 -0.3515293), wk = 0.0026954 k( 206) = ( 0.6277191 -0.2247526 -0.3515293), wk = 0.0026954 k( 207) = ( 0.6332721 -0.2416630 -0.3515293), wk = 0.0026954 k( 208) = ( 0.6388251 -0.2585735 -0.3515293), wk = 0.0026954 k( 209) = ( 0.6443781 -0.2754840 -0.3515293), wk = 0.0026954 k( 210) = ( 0.6499311 -0.2923944 -0.3515293), wk = 0.0026954 k( 211) = ( 0.6554841 -0.3093049 -0.3515293), wk = 0.0026954 k( 212) = ( 0.6610371 -0.3262154 -0.3515293), wk = 0.0026954 k( 213) = ( 0.6665901 -0.3431259 -0.3515293), wk = 0.0026954 k( 214) = ( 0.6721431 -0.3600363 -0.3515293), wk = 0.0026954 k( 215) = ( 0.6776962 -0.3769468 -0.3515293), wk = 0.0026954 k( 216) = ( 0.6832491 -0.3938573 -0.3515293), wk = 0.0026954 k( 217) = ( 0.6888022 -0.4107678 -0.3515293), wk = 0.0026954 k( 218) = ( 0.6943552 -0.4276782 -0.3515293), wk = 0.0026954 k( 219) = ( 0.6999082 -0.4445887 -0.3515293), wk = 0.0026954 k( 220) = ( 0.7054612 -0.4614992 -0.3515293), wk = 0.0026954 k( 221) = ( 0.7110142 -0.4784097 -0.3515293), wk = 0.0026954 k( 222) = ( 0.2889858 -0.8800438 0.0000000), wk = 0.0026954 k( 223) = ( 0.2833194 -0.8627880 0.0000000), wk = 0.0026954 k( 224) = ( 0.2776531 -0.8455323 0.0000000), wk = 0.0026954 k( 225) = ( 0.2719867 -0.8282765 0.0000000), wk = 0.0026954 k( 226) = ( 0.2663203 -0.8110207 0.0000000), wk = 0.0026954 k( 227) = ( 0.2606539 -0.7937650 0.0000000), wk = 0.0026954 k( 228) = ( 0.2549875 -0.7765092 0.0000000), wk = 0.0026954 k( 229) = ( 0.2493211 -0.7592534 0.0000000), wk = 0.0026954 k( 230) = ( 0.2436547 -0.7419977 0.0000000), wk = 0.0026954 k( 231) = ( 0.2379883 -0.7247419 0.0000000), wk = 0.0026954 k( 232) = ( 0.2323219 -0.7074862 0.0000000), wk = 0.0026954 k( 233) = ( 0.2266556 -0.6902304 0.0000000), wk = 0.0026954 k( 234) = ( 0.2209892 -0.6729746 0.0000000), wk = 0.0026954 k( 235) = ( 0.2153228 -0.6557189 0.0000000), wk = 0.0026954 k( 236) = ( 0.2096564 -0.6384631 0.0000000), wk = 0.0026954 k( 237) = ( 0.2039900 -0.6212074 0.0000000), wk = 0.0026954 k( 238) = ( 0.1983236 -0.6039516 0.0000000), wk = 0.0026954 k( 239) = ( 0.1926572 -0.5866959 0.0000000), wk = 0.0026954 k( 240) = ( 0.1869908 -0.5694401 0.0000000), wk = 0.0026954 k( 241) = ( 0.1813244 -0.5521843 0.0000000), wk = 0.0026954 k( 242) = ( 0.1756581 -0.5349286 0.0000000), wk = 0.0026954 k( 243) = ( 0.1699917 -0.5176728 0.0000000), wk = 0.0026954 k( 244) = ( 0.1643253 -0.5004170 0.0000000), wk = 0.0026954 k( 245) = ( 0.1586589 -0.4831613 0.0000000), wk = 0.0026954 k( 246) = ( 0.1529925 -0.4659055 0.0000000), wk = 0.0026954 k( 247) = ( 0.1473261 -0.4486498 0.0000000), wk = 0.0026954 k( 248) = ( 0.1416597 -0.4313940 0.0000000), wk = 0.0026954 k( 249) = ( 0.1359933 -0.4141382 0.0000000), wk = 0.0026954 k( 250) = ( 0.1303269 -0.3968825 0.0000000), wk = 0.0026954 k( 251) = ( 0.1246605 -0.3796267 0.0000000), wk = 0.0026954 k( 252) = ( 0.1189942 -0.3623710 0.0000000), wk = 0.0026954 k( 253) = ( 0.1133278 -0.3451152 0.0000000), wk = 0.0026954 k( 254) = ( 0.1076614 -0.3278595 0.0000000), wk = 0.0026954 k( 255) = ( 0.1019950 -0.3106037 0.0000000), wk = 0.0026954 k( 256) = ( 0.0963286 -0.2933479 0.0000000), wk = 0.0026954 k( 257) = ( 0.0906622 -0.2760922 0.0000000), wk = 0.0026954 k( 258) = ( 0.0849958 -0.2588364 0.0000000), wk = 0.0026954 k( 259) = ( 0.0793294 -0.2415806 0.0000000), wk = 0.0026954 k( 260) = ( 0.0736630 -0.2243249 0.0000000), wk = 0.0026954 k( 261) = ( 0.0679967 -0.2070691 0.0000000), wk = 0.0026954 k( 262) = ( 0.0623303 -0.1898134 0.0000000), wk = 0.0026954 k( 263) = ( 0.0566639 -0.1725576 0.0000000), wk = 0.0026954 k( 264) = ( 0.0509975 -0.1553018 0.0000000), wk = 0.0026954 k( 265) = ( 0.0453311 -0.1380461 0.0000000), wk = 0.0026954 k( 266) = ( 0.0396647 -0.1207903 0.0000000), wk = 0.0026954 k( 267) = ( 0.0339983 -0.1035346 0.0000000), wk = 0.0026954 k( 268) = ( 0.0283319 -0.0862788 0.0000000), wk = 0.0026954 k( 269) = ( 0.0226655 -0.0690230 0.0000000), wk = 0.0026954 k( 270) = ( 0.0169992 -0.0517673 0.0000000), wk = 0.0026954 k( 271) = ( 0.0113328 -0.0345115 0.0000000), wk = 0.0026954 k( 272) = ( 0.0056664 -0.0172558 0.0000000), wk = 0.0026954 k( 273) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026954 k( 274) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026954 k( 275) = ( 0.0104167 -0.0141506 -0.0036618), wk = 0.0026954 k( 276) = ( 0.0208333 -0.0283011 -0.0073235), wk = 0.0026954 k( 277) = ( 0.0312500 -0.0424517 -0.0109853), wk = 0.0026954 k( 278) = ( 0.0416667 -0.0566022 -0.0146471), wk = 0.0026954 k( 279) = ( 0.0520833 -0.0707528 -0.0183088), wk = 0.0026954 k( 280) = ( 0.0625000 -0.0849033 -0.0219706), wk = 0.0026954 k( 281) = ( 0.0729167 -0.0990539 -0.0256323), wk = 0.0026954 k( 282) = ( 0.0833333 -0.1132044 -0.0292941), wk = 0.0026954 k( 283) = ( 0.0937500 -0.1273550 -0.0329559), wk = 0.0026954 k( 284) = ( 0.1041667 -0.1415056 -0.0366176), wk = 0.0026954 k( 285) = ( 0.1145833 -0.1556561 -0.0402794), wk = 0.0026954 k( 286) = ( 0.1250000 -0.1698067 -0.0439412), wk = 0.0026954 k( 287) = ( 0.1354167 -0.1839572 -0.0476029), wk = 0.0026954 k( 288) = ( 0.1458333 -0.1981078 -0.0512647), wk = 0.0026954 k( 289) = ( 0.1562500 -0.2122583 -0.0549265), wk = 0.0026954 k( 290) = ( 0.1666667 -0.2264089 -0.0585882), wk = 0.0026954 k( 291) = ( 0.1770833 -0.2405595 -0.0622500), wk = 0.0026954 k( 292) = ( 0.1875000 -0.2547100 -0.0659117), wk = 0.0026954 k( 293) = ( 0.1979167 -0.2688606 -0.0695735), wk = 0.0026954 k( 294) = ( 0.2083333 -0.2830111 -0.0732353), wk = 0.0026954 k( 295) = ( 0.2187500 -0.2971617 -0.0768970), wk = 0.0026954 k( 296) = ( 0.2291667 -0.3113122 -0.0805588), wk = 0.0026954 k( 297) = ( 0.2395833 -0.3254628 -0.0842206), wk = 0.0026954 k( 298) = ( 0.2500000 -0.3396134 -0.0878823), wk = 0.0026954 k( 299) = ( 0.2604167 -0.3537639 -0.0915441), wk = 0.0026954 k( 300) = ( 0.2708333 -0.3679145 -0.0952059), wk = 0.0026954 k( 301) = ( 0.2812500 -0.3820650 -0.0988676), wk = 0.0026954 k( 302) = ( 0.2916667 -0.3962156 -0.1025294), wk = 0.0026954 k( 303) = ( 0.3020833 -0.4103661 -0.1061912), wk = 0.0026954 k( 304) = ( 0.3125000 -0.4245167 -0.1098529), wk = 0.0026954 k( 305) = ( 0.3229167 -0.4386673 -0.1135147), wk = 0.0026954 k( 306) = ( 0.3333333 -0.4528178 -0.1171764), wk = 0.0026954 k( 307) = ( 0.3437500 -0.4669684 -0.1208382), wk = 0.0026954 k( 308) = ( 0.3541667 -0.4811189 -0.1245000), wk = 0.0026954 k( 309) = ( 0.3645833 -0.4952695 -0.1281617), wk = 0.0026954 k( 310) = ( 0.3750000 -0.5094200 -0.1318235), wk = 0.0026954 k( 311) = ( 0.3854167 -0.5235706 -0.1354853), wk = 0.0026954 k( 312) = ( 0.3958333 -0.5377211 -0.1391470), wk = 0.0026954 k( 313) = ( 0.4062500 -0.5518717 -0.1428088), wk = 0.0026954 k( 314) = ( 0.4166667 -0.5660223 -0.1464706), wk = 0.0026954 k( 315) = ( 0.4270833 -0.5801728 -0.1501323), wk = 0.0026954 k( 316) = ( 0.4375000 -0.5943234 -0.1537941), wk = 0.0026954 k( 317) = ( 0.4479167 -0.6084739 -0.1574558), wk = 0.0026954 k( 318) = ( 0.4583333 -0.6226245 -0.1611176), wk = 0.0026954 k( 319) = ( 0.4687500 -0.6367750 -0.1647794), wk = 0.0026954 k( 320) = ( 0.4791667 -0.6509256 -0.1684411), wk = 0.0026954 k( 321) = ( 0.4895833 -0.6650762 -0.1721029), wk = 0.0026954 k( 322) = ( 0.5000000 -0.6792267 -0.1757647), wk = 0.0026954 k( 323) = ( 0.5000000 -0.6792267 0.2365728), wk = 0.0026954 k( 324) = ( 0.4895833 -0.6650762 0.2316442), wk = 0.0026954 k( 325) = ( 0.4791667 -0.6509256 0.2267156), wk = 0.0026954 k( 326) = ( 0.4687500 -0.6367750 0.2217870), wk = 0.0026954 k( 327) = ( 0.4583333 -0.6226245 0.2168584), wk = 0.0026954 k( 328) = ( 0.4479167 -0.6084739 0.2119298), wk = 0.0026954 k( 329) = ( 0.4375000 -0.5943234 0.2070012), wk = 0.0026954 k( 330) = ( 0.4270833 -0.5801728 0.2020726), wk = 0.0026954 k( 331) = ( 0.4166667 -0.5660223 0.1971440), wk = 0.0026954 k( 332) = ( 0.4062500 -0.5518717 0.1922154), wk = 0.0026954 k( 333) = ( 0.3958333 -0.5377211 0.1872868), wk = 0.0026954 k( 334) = ( 0.3854167 -0.5235706 0.1823582), wk = 0.0026954 k( 335) = ( 0.3750000 -0.5094200 0.1774296), wk = 0.0026954 k( 336) = ( 0.3645833 -0.4952695 0.1725010), wk = 0.0026954 k( 337) = ( 0.3541667 -0.4811189 0.1675724), wk = 0.0026954 k( 338) = ( 0.3437500 -0.4669684 0.1626438), wk = 0.0026954 k( 339) = ( 0.3333333 -0.4528178 0.1577152), wk = 0.0026954 k( 340) = ( 0.3229167 -0.4386673 0.1527866), wk = 0.0026954 k( 341) = ( 0.3125000 -0.4245167 0.1478580), wk = 0.0026954 k( 342) = ( 0.3020833 -0.4103661 0.1429294), wk = 0.0026954 k( 343) = ( 0.2916667 -0.3962156 0.1380008), wk = 0.0026954 k( 344) = ( 0.2812500 -0.3820650 0.1330722), wk = 0.0026954 k( 345) = ( 0.2708333 -0.3679145 0.1281436), wk = 0.0026954 k( 346) = ( 0.2604167 -0.3537639 0.1232150), wk = 0.0026954 k( 347) = ( 0.2500000 -0.3396134 0.1182864), wk = 0.0026954 k( 348) = ( 0.2395833 -0.3254628 0.1133578), wk = 0.0026954 k( 349) = ( 0.2291667 -0.3113122 0.1084292), wk = 0.0026954 k( 350) = ( 0.2187500 -0.2971617 0.1035006), wk = 0.0026954 k( 351) = ( 0.2083333 -0.2830111 0.0985720), wk = 0.0026954 k( 352) = ( 0.1979167 -0.2688606 0.0936434), wk = 0.0026954 k( 353) = ( 0.1875000 -0.2547100 0.0887148), wk = 0.0026954 k( 354) = ( 0.1770833 -0.2405595 0.0837862), wk = 0.0026954 k( 355) = ( 0.1666667 -0.2264089 0.0788576), wk = 0.0026954 k( 356) = ( 0.1562500 -0.2122583 0.0739290), wk = 0.0026954 k( 357) = ( 0.1458333 -0.1981078 0.0690004), wk = 0.0026954 k( 358) = ( 0.1354167 -0.1839572 0.0640718), wk = 0.0026954 k( 359) = ( 0.1250000 -0.1698067 0.0591432), wk = 0.0026954 k( 360) = ( 0.1145833 -0.1556561 0.0542146), wk = 0.0026954 k( 361) = ( 0.1041667 -0.1415056 0.0492860), wk = 0.0026954 k( 362) = ( 0.0937500 -0.1273550 0.0443574), wk = 0.0026954 k( 363) = ( 0.0833333 -0.1132044 0.0394288), wk = 0.0026954 k( 364) = ( 0.0729167 -0.0990539 0.0345002), wk = 0.0026954 k( 365) = ( 0.0625000 -0.0849033 0.0295716), wk = 0.0026954 k( 366) = ( 0.0520833 -0.0707528 0.0246430), wk = 0.0026954 k( 367) = ( 0.0416667 -0.0566022 0.0197144), wk = 0.0026954 k( 368) = ( 0.0312500 -0.0424517 0.0147858), wk = 0.0026954 k( 369) = ( 0.0208333 -0.0283011 0.0098572), wk = 0.0026954 k( 370) = ( 0.0104167 -0.0141506 0.0049286), wk = 0.0026954 k( 371) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026954 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026954 k( 2) = ( 0.0142857 0.0142857 0.0000000), wk = 0.0026954 k( 3) = ( 0.0285714 0.0285714 0.0000000), wk = 0.0026954 k( 4) = ( 0.0428571 0.0428571 0.0000000), wk = 0.0026954 k( 5) = ( 0.0571429 0.0571429 0.0000000), wk = 0.0026954 k( 6) = ( 0.0714286 0.0714286 -0.0000000), wk = 0.0026954 k( 7) = ( 0.0857143 0.0857143 0.0000000), wk = 0.0026954 k( 8) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0026954 k( 9) = ( 0.1142857 0.1142857 0.0000000), wk = 0.0026954 k( 10) = ( 0.1285714 0.1285714 -0.0000000), wk = 0.0026954 k( 11) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0026954 k( 12) = ( 0.1571429 0.1571429 0.0000000), wk = 0.0026954 k( 13) = ( 0.1714286 0.1714286 0.0000000), wk = 0.0026954 k( 14) = ( 0.1857143 0.1857143 0.0000000), wk = 0.0026954 k( 15) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0026954 k( 16) = ( 0.2142857 0.2142857 0.0000000), wk = 0.0026954 k( 17) = ( 0.2285714 0.2285714 0.0000000), wk = 0.0026954 k( 18) = ( 0.2428571 0.2428571 0.0000000), wk = 0.0026954 k( 19) = ( 0.2571429 0.2571429 -0.0000000), wk = 0.0026954 k( 20) = ( 0.2714286 0.2714286 0.0000000), wk = 0.0026954 k( 21) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0026954 k( 22) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0026954 k( 23) = ( 0.3142857 0.3142857 0.0000000), wk = 0.0026954 k( 24) = ( 0.3285714 0.3285714 0.0000000), wk = 0.0026954 k( 25) = ( 0.3428571 0.3428571 0.0000000), wk = 0.0026954 k( 26) = ( 0.3571429 0.3571429 -0.0000000), wk = 0.0026954 k( 27) = ( 0.3714286 0.3714286 0.0000000), wk = 0.0026954 k( 28) = ( 0.3857143 0.3857143 0.0000000), wk = 0.0026954 k( 29) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0026954 k( 30) = ( 0.4142857 0.4142857 -0.0000000), wk = 0.0026954 k( 31) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0026954 k( 32) = ( 0.4428571 0.4428571 0.0000000), wk = 0.0026954 k( 33) = ( 0.4571429 0.4571429 0.0000000), wk = 0.0026954 k( 34) = ( 0.4714286 0.4714286 0.0000000), wk = 0.0026954 k( 35) = ( 0.4857143 0.4857143 0.0000000), wk = 0.0026954 k( 36) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0026954 k( 37) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0026954 k( 38) = ( 0.5077181 0.5077181 0.0213271), wk = 0.0026954 k( 39) = ( 0.5154362 0.5154362 0.0426541), wk = 0.0026954 k( 40) = ( 0.5231543 0.5231543 0.0639812), wk = 0.0026954 k( 41) = ( 0.5308723 0.5308723 0.0853083), wk = 0.0026954 k( 42) = ( 0.5385904 0.5385904 0.1066353), wk = 0.0026954 k( 43) = ( 0.5385904 0.5385904 0.1066353), wk = 0.0026954 k( 44) = ( 0.5366609 0.5366609 0.1263036), wk = 0.0026954 k( 45) = ( 0.5347314 0.5347314 0.1459718), wk = 0.0026954 k( 46) = ( 0.5328019 0.5328019 0.1656400), wk = 0.0026954 k( 47) = ( 0.5308723 0.5308723 0.1853083), wk = 0.0026954 k( 48) = ( 0.5289428 0.5289428 0.2049765), wk = 0.0026954 k( 49) = ( 0.5270133 0.5270133 0.2246447), wk = 0.0026954 k( 50) = ( 0.5250838 0.5250838 0.2443130), wk = 0.0026954 k( 51) = ( 0.5231543 0.5231543 0.2639812), wk = 0.0026954 k( 52) = ( 0.5212247 0.5212247 0.2836494), wk = 0.0026954 k( 53) = ( 0.5192952 0.5192952 0.3033177), wk = 0.0026954 k( 54) = ( 0.5173657 0.5173657 0.3229859), wk = 0.0026954 k( 55) = ( 0.5154362 0.5154362 0.3426541), wk = 0.0026954 k( 56) = ( 0.5135066 0.5135066 0.3623224), wk = 0.0026954 k( 57) = ( 0.5115771 0.5115771 0.3819906), wk = 0.0026954 k( 58) = ( 0.5096476 0.5096476 0.4016588), wk = 0.0026954 k( 59) = ( 0.5077181 0.5077181 0.4213271), wk = 0.0026954 k( 60) = ( 0.5057886 0.5057886 0.4409953), wk = 0.0026954 k( 61) = ( 0.5038590 0.5038590 0.4606635), wk = 0.0026954 k( 62) = ( 0.5019295 0.5019295 0.4803318), wk = 0.0026954 k( 63) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026954 k( 64) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026954 k( 65) = ( 0.5055635 0.4944365 0.5000000), wk = 0.0026954 k( 66) = ( 0.5111270 0.4888730 0.5000000), wk = 0.0026954 k( 67) = ( 0.5166906 0.4833094 0.5000000), wk = 0.0026954 k( 68) = ( 0.5222541 0.4777459 0.5000000), wk = 0.0026954 k( 69) = ( 0.5278176 0.4721824 0.5000000), wk = 0.0026954 k( 70) = ( 0.5333811 0.4666189 0.5000000), wk = 0.0026954 k( 71) = ( 0.5389447 0.4610553 0.5000000), wk = 0.0026954 k( 72) = ( 0.5445082 0.4554918 0.5000000), wk = 0.0026954 k( 73) = ( 0.5500717 0.4499283 0.5000000), wk = 0.0026954 k( 74) = ( 0.5556352 0.4443648 0.5000000), wk = 0.0026954 k( 75) = ( 0.5611987 0.4388012 0.5000000), wk = 0.0026954 k( 76) = ( 0.5667623 0.4332377 0.5000000), wk = 0.0026954 k( 77) = ( 0.5723258 0.4276742 0.5000000), wk = 0.0026954 k( 78) = ( 0.5778893 0.4221107 0.5000000), wk = 0.0026954 k( 79) = ( 0.5834528 0.4165472 0.5000000), wk = 0.0026954 k( 80) = ( 0.5890164 0.4109836 0.5000000), wk = 0.0026954 k( 81) = ( 0.5945799 0.4054201 0.5000000), wk = 0.0026954 k( 82) = ( 0.6001434 0.3998566 0.5000000), wk = 0.0026954 k( 83) = ( 0.6057069 0.3942931 0.5000000), wk = 0.0026954 k( 84) = ( 0.6112705 0.3887295 0.5000000), wk = 0.0026954 k( 85) = ( 0.6168340 0.3831660 0.5000000), wk = 0.0026954 k( 86) = ( 0.6223975 0.3776025 0.5000000), wk = 0.0026954 k( 87) = ( 0.6279610 0.3720390 0.5000000), wk = 0.0026954 k( 88) = ( 0.6335245 0.3664755 0.5000000), wk = 0.0026954 k( 89) = ( 0.6390881 0.3609119 0.5000000), wk = 0.0026954 k( 90) = ( 0.6446516 0.3553484 0.5000000), wk = 0.0026954 k( 91) = ( 0.6502151 0.3497849 0.5000000), wk = 0.0026954 k( 92) = ( 0.6557786 0.3442214 0.5000000), wk = 0.0026954 k( 93) = ( 0.6613421 0.3386578 0.5000000), wk = 0.0026954 k( 94) = ( 0.6669057 0.3330943 0.5000000), wk = 0.0026954 k( 95) = ( 0.6724692 0.3275308 0.5000000), wk = 0.0026954 k( 96) = ( 0.6780327 0.3219673 0.5000000), wk = 0.0026954 k( 97) = ( 0.6835962 0.3164038 0.5000000), wk = 0.0026954 k( 98) = ( 0.6891598 0.3108402 0.5000000), wk = 0.0026954 k( 99) = ( 0.6947233 0.3052767 0.5000000), wk = 0.0026954 k( 100) = ( 0.7002868 0.2997132 0.5000000), wk = 0.0026954 k( 101) = ( 0.7058503 0.2941497 0.5000000), wk = 0.0026954 k( 102) = ( 0.7114139 0.2885861 0.5000000), wk = 0.0026954 k( 103) = ( 0.7169774 0.2830226 0.5000000), wk = 0.0026954 k( 104) = ( 0.7225409 0.2774591 0.5000000), wk = 0.0026954 k( 105) = ( 0.7281044 0.2718956 0.5000000), wk = 0.0026954 k( 106) = ( 0.7336679 0.2663321 0.5000000), wk = 0.0026954 k( 107) = ( 0.7392315 0.2607685 0.5000000), wk = 0.0026954 k( 108) = ( 0.2607685 -0.2607685 0.5000000), wk = 0.0026954 k( 109) = ( 0.2550997 -0.2550997 0.5000000), wk = 0.0026954 k( 110) = ( 0.2494308 -0.2494308 0.5000000), wk = 0.0026954 k( 111) = ( 0.2437619 -0.2437619 0.5000000), wk = 0.0026954 k( 112) = ( 0.2380930 -0.2380930 0.5000000), wk = 0.0026954 k( 113) = ( 0.2324241 -0.2324241 0.5000000), wk = 0.0026954 k( 114) = ( 0.2267552 -0.2267553 0.5000000), wk = 0.0026954 k( 115) = ( 0.2210864 -0.2210864 0.5000000), wk = 0.0026954 k( 116) = ( 0.2154175 -0.2154175 0.5000000), wk = 0.0026954 k( 117) = ( 0.2097486 -0.2097486 0.5000000), wk = 0.0026954 k( 118) = ( 0.2040797 -0.2040797 0.5000000), wk = 0.0026954 k( 119) = ( 0.1984108 -0.1984108 0.5000000), wk = 0.0026954 k( 120) = ( 0.1927420 -0.1927420 0.5000000), wk = 0.0026954 k( 121) = ( 0.1870731 -0.1870731 0.5000000), wk = 0.0026954 k( 122) = ( 0.1814042 -0.1814042 0.5000000), wk = 0.0026954 k( 123) = ( 0.1757353 -0.1757353 0.5000000), wk = 0.0026954 k( 124) = ( 0.1700664 -0.1700664 0.5000000), wk = 0.0026954 k( 125) = ( 0.1643976 -0.1643975 0.5000000), wk = 0.0026954 k( 126) = ( 0.1587287 -0.1587287 0.5000000), wk = 0.0026954 k( 127) = ( 0.1530598 -0.1530598 0.5000000), wk = 0.0026954 k( 128) = ( 0.1473909 -0.1473909 0.5000000), wk = 0.0026954 k( 129) = ( 0.1417220 -0.1417220 0.5000000), wk = 0.0026954 k( 130) = ( 0.1360532 -0.1360531 0.5000000), wk = 0.0026954 k( 131) = ( 0.1303843 -0.1303843 0.5000000), wk = 0.0026954 k( 132) = ( 0.1247154 -0.1247154 0.5000000), wk = 0.0026954 k( 133) = ( 0.1190465 -0.1190465 0.5000000), wk = 0.0026954 k( 134) = ( 0.1133776 -0.1133776 0.5000000), wk = 0.0026954 k( 135) = ( 0.1077087 -0.1077087 0.5000000), wk = 0.0026954 k( 136) = ( 0.1020399 -0.1020399 0.5000000), wk = 0.0026954 k( 137) = ( 0.0963710 -0.0963710 0.5000000), wk = 0.0026954 k( 138) = ( 0.0907021 -0.0907021 0.5000000), wk = 0.0026954 k( 139) = ( 0.0850332 -0.0850332 0.5000000), wk = 0.0026954 k( 140) = ( 0.0793643 -0.0793643 0.5000000), wk = 0.0026954 k( 141) = ( 0.0736955 -0.0736955 0.5000000), wk = 0.0026954 k( 142) = ( 0.0680266 -0.0680266 0.5000000), wk = 0.0026954 k( 143) = ( 0.0623577 -0.0623577 0.5000000), wk = 0.0026954 k( 144) = ( 0.0566888 -0.0566888 0.5000000), wk = 0.0026954 k( 145) = ( 0.0510199 -0.0510199 0.5000000), wk = 0.0026954 k( 146) = ( 0.0453510 -0.0453510 0.5000000), wk = 0.0026954 k( 147) = ( 0.0396822 -0.0396822 0.5000000), wk = 0.0026954 k( 148) = ( 0.0340133 -0.0340133 0.5000000), wk = 0.0026954 k( 149) = ( 0.0283444 -0.0283444 0.5000000), wk = 0.0026954 k( 150) = ( 0.0226755 -0.0226755 0.5000000), wk = 0.0026954 k( 151) = ( 0.0170066 -0.0170066 0.5000000), wk = 0.0026954 k( 152) = ( 0.0113378 -0.0113378 0.5000000), wk = 0.0026954 k( 153) = ( 0.0056689 -0.0056689 0.5000000), wk = 0.0026954 k( 154) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026954 k( 155) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026954 k( 156) = ( 0.0170892 0.0170892 0.5145691), wk = 0.0026954 k( 157) = ( 0.0341785 0.0341785 0.5291381), wk = 0.0026954 k( 158) = ( 0.0512677 0.0512677 0.5437072), wk = 0.0026954 k( 159) = ( 0.0683570 0.0683570 0.5582763), wk = 0.0026954 k( 160) = ( 0.0854462 0.0854462 0.5728453), wk = 0.0026954 k( 161) = ( 0.1025355 0.1025355 0.5874144), wk = 0.0026954 k( 162) = ( 0.1196247 0.1196247 0.6019834), wk = 0.0026954 k( 163) = ( 0.1367140 0.1367140 0.6165525), wk = 0.0026954 k( 164) = ( 0.1538032 0.1538032 0.6311216), wk = 0.0026954 k( 165) = ( 0.1708924 0.1708924 0.6456906), wk = 0.0026954 k( 166) = ( 0.1879817 0.1879817 0.6602597), wk = 0.0026954 k( 167) = ( 0.2050709 0.2050709 0.6748287), wk = 0.0026954 k( 168) = ( 0.2221602 0.2221602 0.6893978), wk = 0.0026954 k( 169) = ( 0.2392494 0.2392494 0.7039669), wk = 0.0026954 k( 170) = ( 0.2563387 0.2563387 0.7185359), wk = 0.0026954 k( 171) = ( 0.2734279 0.2734279 0.7331050), wk = 0.0026954 k( 172) = ( 0.2905171 0.2905171 0.7476740), wk = 0.0026954 k( 173) = ( 0.3076064 0.3076064 0.7622431), wk = 0.0026954 k( 174) = ( 0.3246956 0.3246956 0.7768122), wk = 0.0026954 k( 175) = ( 0.3417849 0.3417849 0.7913812), wk = 0.0026954 k( 176) = ( 0.3588741 0.3588741 0.8059503), wk = 0.0026954 k( 177) = ( 0.3759633 0.3759633 0.8205194), wk = 0.0026954 k( 178) = ( 0.3930526 0.3930526 0.8350884), wk = 0.0026954 k( 179) = ( 0.4101418 0.4101418 0.8496575), wk = 0.0026954 k( 180) = ( 0.4272311 0.4272311 0.8642266), wk = 0.0026954 k( 181) = ( 0.4443203 0.4443203 0.8787956), wk = 0.0026954 k( 182) = ( 0.4614096 0.4614096 0.8933647), wk = 0.0026954 k( 183) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0026954 k( 184) = ( 0.5055530 0.4944470 -0.0000000), wk = 0.0026954 k( 185) = ( 0.5111060 0.4888940 0.0000000), wk = 0.0026954 k( 186) = ( 0.5166590 0.4833410 -0.0000000), wk = 0.0026954 k( 187) = ( 0.5222120 0.4777880 0.0000000), wk = 0.0026954 k( 188) = ( 0.5277650 0.4722350 -0.0000000), wk = 0.0026954 k( 189) = ( 0.5333180 0.4666820 0.0000000), wk = 0.0026954 k( 190) = ( 0.5388710 0.4611290 -0.0000000), wk = 0.0026954 k( 191) = ( 0.5444240 0.4555760 0.0000000), wk = 0.0026954 k( 192) = ( 0.5499770 0.4500230 -0.0000000), wk = 0.0026954 k( 193) = ( 0.5555300 0.4444700 0.0000000), wk = 0.0026954 k( 194) = ( 0.5610831 0.4389169 0.0000000), wk = 0.0026954 k( 195) = ( 0.5666361 0.4333639 0.0000000), wk = 0.0026954 k( 196) = ( 0.5721891 0.4278109 -0.0000000), wk = 0.0026954 k( 197) = ( 0.5777421 0.4222579 -0.0000000), wk = 0.0026954 k( 198) = ( 0.5832951 0.4167049 -0.0000000), wk = 0.0026954 k( 199) = ( 0.5888481 0.4111519 -0.0000000), wk = 0.0026954 k( 200) = ( 0.5944011 0.4055989 -0.0000000), wk = 0.0026954 k( 201) = ( 0.5999541 0.4000459 -0.0000000), wk = 0.0026954 k( 202) = ( 0.6055071 0.3944929 -0.0000000), wk = 0.0026954 k( 203) = ( 0.6110601 0.3889399 -0.0000000), wk = 0.0026954 k( 204) = ( 0.6166131 0.3833869 -0.0000000), wk = 0.0026954 k( 205) = ( 0.6221661 0.3778339 -0.0000000), wk = 0.0026954 k( 206) = ( 0.6277191 0.3722809 -0.0000000), wk = 0.0026954 k( 207) = ( 0.6332721 0.3667279 -0.0000000), wk = 0.0026954 k( 208) = ( 0.6388251 0.3611749 -0.0000000), wk = 0.0026954 k( 209) = ( 0.6443781 0.3556219 -0.0000000), wk = 0.0026954 k( 210) = ( 0.6499311 0.3500689 0.0000000), wk = 0.0026954 k( 211) = ( 0.6554841 0.3445159 -0.0000000), wk = 0.0026954 k( 212) = ( 0.6610371 0.3389629 0.0000000), wk = 0.0026954 k( 213) = ( 0.6665901 0.3334099 -0.0000000), wk = 0.0026954 k( 214) = ( 0.6721431 0.3278569 -0.0000000), wk = 0.0026954 k( 215) = ( 0.6776962 0.3223039 -0.0000000), wk = 0.0026954 k( 216) = ( 0.6832491 0.3167508 -0.0000000), wk = 0.0026954 k( 217) = ( 0.6888022 0.3111978 -0.0000000), wk = 0.0026954 k( 218) = ( 0.6943552 0.3056448 -0.0000000), wk = 0.0026954 k( 219) = ( 0.6999082 0.3000918 -0.0000000), wk = 0.0026954 k( 220) = ( 0.7054612 0.2945388 -0.0000000), wk = 0.0026954 k( 221) = ( 0.7110142 0.2889858 -0.0000000), wk = 0.0026954 k( 222) = ( 0.2889858 -0.2889858 0.0000000), wk = 0.0026954 k( 223) = ( 0.2833194 -0.2833194 0.0000000), wk = 0.0026954 k( 224) = ( 0.2776531 -0.2776531 0.0000000), wk = 0.0026954 k( 225) = ( 0.2719867 -0.2719867 0.0000000), wk = 0.0026954 k( 226) = ( 0.2663203 -0.2663203 0.0000000), wk = 0.0026954 k( 227) = ( 0.2606539 -0.2606539 -0.0000000), wk = 0.0026954 k( 228) = ( 0.2549875 -0.2549875 -0.0000000), wk = 0.0026954 k( 229) = ( 0.2493211 -0.2493211 -0.0000000), wk = 0.0026954 k( 230) = ( 0.2436547 -0.2436547 -0.0000000), wk = 0.0026954 k( 231) = ( 0.2379883 -0.2379883 -0.0000000), wk = 0.0026954 k( 232) = ( 0.2323219 -0.2323219 0.0000000), wk = 0.0026954 k( 233) = ( 0.2266556 -0.2266555 0.0000000), wk = 0.0026954 k( 234) = ( 0.2209892 -0.2209892 -0.0000000), wk = 0.0026954 k( 235) = ( 0.2153228 -0.2153228 -0.0000000), wk = 0.0026954 k( 236) = ( 0.2096564 -0.2096564 -0.0000000), wk = 0.0026954 k( 237) = ( 0.2039900 -0.2039900 -0.0000000), wk = 0.0026954 k( 238) = ( 0.1983236 -0.1983236 0.0000000), wk = 0.0026954 k( 239) = ( 0.1926572 -0.1926572 0.0000000), wk = 0.0026954 k( 240) = ( 0.1869908 -0.1869908 -0.0000000), wk = 0.0026954 k( 241) = ( 0.1813244 -0.1813244 0.0000000), wk = 0.0026954 k( 242) = ( 0.1756581 -0.1756581 -0.0000000), wk = 0.0026954 k( 243) = ( 0.1699917 -0.1699917 -0.0000000), wk = 0.0026954 k( 244) = ( 0.1643253 -0.1643253 0.0000000), wk = 0.0026954 k( 245) = ( 0.1586589 -0.1586589 0.0000000), wk = 0.0026954 k( 246) = ( 0.1529925 -0.1529925 -0.0000000), wk = 0.0026954 k( 247) = ( 0.1473261 -0.1473261 0.0000000), wk = 0.0026954 k( 248) = ( 0.1416597 -0.1416597 0.0000000), wk = 0.0026954 k( 249) = ( 0.1359933 -0.1359933 0.0000000), wk = 0.0026954 k( 250) = ( 0.1303269 -0.1303269 -0.0000000), wk = 0.0026954 k( 251) = ( 0.1246605 -0.1246605 -0.0000000), wk = 0.0026954 k( 252) = ( 0.1189942 -0.1189942 0.0000000), wk = 0.0026954 k( 253) = ( 0.1133278 -0.1133278 0.0000000), wk = 0.0026954 k( 254) = ( 0.1076614 -0.1076614 -0.0000000), wk = 0.0026954 k( 255) = ( 0.1019950 -0.1019950 0.0000000), wk = 0.0026954 k( 256) = ( 0.0963286 -0.0963286 0.0000000), wk = 0.0026954 k( 257) = ( 0.0906622 -0.0906622 0.0000000), wk = 0.0026954 k( 258) = ( 0.0849958 -0.0849958 -0.0000000), wk = 0.0026954 k( 259) = ( 0.0793294 -0.0793294 0.0000000), wk = 0.0026954 k( 260) = ( 0.0736630 -0.0736630 -0.0000000), wk = 0.0026954 k( 261) = ( 0.0679967 -0.0679967 -0.0000000), wk = 0.0026954 k( 262) = ( 0.0623303 -0.0623303 -0.0000000), wk = 0.0026954 k( 263) = ( 0.0566639 -0.0566639 0.0000000), wk = 0.0026954 k( 264) = ( 0.0509975 -0.0509975 0.0000000), wk = 0.0026954 k( 265) = ( 0.0453311 -0.0453311 0.0000000), wk = 0.0026954 k( 266) = ( 0.0396647 -0.0396647 0.0000000), wk = 0.0026954 k( 267) = ( 0.0339983 -0.0339983 -0.0000000), wk = 0.0026954 k( 268) = ( 0.0283319 -0.0283319 0.0000000), wk = 0.0026954 k( 269) = ( 0.0226655 -0.0226656 -0.0000000), wk = 0.0026954 k( 270) = ( 0.0169992 -0.0169992 -0.0000000), wk = 0.0026954 k( 271) = ( 0.0113328 -0.0113328 -0.0000000), wk = 0.0026954 k( 272) = ( 0.0056664 -0.0056664 -0.0000000), wk = 0.0026954 k( 273) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026954 k( 274) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026954 k( 275) = ( 0.0104167 0.0000000 0.0000000), wk = 0.0026954 k( 276) = ( 0.0208333 -0.0000000 -0.0000000), wk = 0.0026954 k( 277) = ( 0.0312500 0.0000000 -0.0000000), wk = 0.0026954 k( 278) = ( 0.0416667 -0.0000000 -0.0000000), wk = 0.0026954 k( 279) = ( 0.0520833 -0.0000000 0.0000000), wk = 0.0026954 k( 280) = ( 0.0625000 0.0000000 -0.0000000), wk = 0.0026954 k( 281) = ( 0.0729167 0.0000000 -0.0000000), wk = 0.0026954 k( 282) = ( 0.0833333 -0.0000000 -0.0000000), wk = 0.0026954 k( 283) = ( 0.0937500 0.0000000 0.0000000), wk = 0.0026954 k( 284) = ( 0.1041667 -0.0000000 0.0000000), wk = 0.0026954 k( 285) = ( 0.1145833 -0.0000000 -0.0000000), wk = 0.0026954 k( 286) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0026954 k( 287) = ( 0.1354167 0.0000000 -0.0000000), wk = 0.0026954 k( 288) = ( 0.1458333 0.0000000 0.0000000), wk = 0.0026954 k( 289) = ( 0.1562500 -0.0000000 0.0000000), wk = 0.0026954 k( 290) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0026954 k( 291) = ( 0.1770833 0.0000000 -0.0000000), wk = 0.0026954 k( 292) = ( 0.1875000 0.0000000 0.0000000), wk = 0.0026954 k( 293) = ( 0.1979167 0.0000000 0.0000000), wk = 0.0026954 k( 294) = ( 0.2083333 0.0000000 0.0000000), wk = 0.0026954 k( 295) = ( 0.2187500 -0.0000000 -0.0000000), wk = 0.0026954 k( 296) = ( 0.2291667 0.0000000 -0.0000000), wk = 0.0026954 k( 297) = ( 0.2395833 -0.0000000 -0.0000000), wk = 0.0026954 k( 298) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0026954 k( 299) = ( 0.2604167 -0.0000000 -0.0000000), wk = 0.0026954 k( 300) = ( 0.2708333 -0.0000000 -0.0000000), wk = 0.0026954 k( 301) = ( 0.2812500 0.0000000 -0.0000000), wk = 0.0026954 k( 302) = ( 0.2916667 -0.0000000 -0.0000000), wk = 0.0026954 k( 303) = ( 0.3020833 -0.0000000 -0.0000000), wk = 0.0026954 k( 304) = ( 0.3125000 -0.0000000 0.0000000), wk = 0.0026954 k( 305) = ( 0.3229167 -0.0000000 0.0000000), wk = 0.0026954 k( 306) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0026954 k( 307) = ( 0.3437500 0.0000000 0.0000000), wk = 0.0026954 k( 308) = ( 0.3541667 -0.0000000 0.0000000), wk = 0.0026954 k( 309) = ( 0.3645833 0.0000000 -0.0000000), wk = 0.0026954 k( 310) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0026954 k( 311) = ( 0.3854167 -0.0000000 0.0000000), wk = 0.0026954 k( 312) = ( 0.3958333 0.0000000 -0.0000000), wk = 0.0026954 k( 313) = ( 0.4062500 -0.0000000 -0.0000000), wk = 0.0026954 k( 314) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0026954 k( 315) = ( 0.4270833 -0.0000000 -0.0000000), wk = 0.0026954 k( 316) = ( 0.4375000 -0.0000000 -0.0000000), wk = 0.0026954 k( 317) = ( 0.4479167 -0.0000000 -0.0000000), wk = 0.0026954 k( 318) = ( 0.4583333 -0.0000000 0.0000000), wk = 0.0026954 k( 319) = ( 0.4687500 -0.0000000 -0.0000000), wk = 0.0026954 k( 320) = ( 0.4791667 0.0000000 0.0000000), wk = 0.0026954 k( 321) = ( 0.4895833 -0.0000000 0.0000000), wk = 0.0026954 k( 322) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0026954 k( 323) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0026954 k( 324) = ( 0.4895833 -0.0000000 0.4895833), wk = 0.0026954 k( 325) = ( 0.4791667 0.0000000 0.4791667), wk = 0.0026954 k( 326) = ( 0.4687500 -0.0000000 0.4687500), wk = 0.0026954 k( 327) = ( 0.4583333 -0.0000000 0.4583333), wk = 0.0026954 k( 328) = ( 0.4479167 -0.0000000 0.4479167), wk = 0.0026954 k( 329) = ( 0.4375000 -0.0000000 0.4375000), wk = 0.0026954 k( 330) = ( 0.4270833 -0.0000000 0.4270833), wk = 0.0026954 k( 331) = ( 0.4166667 0.0000000 0.4166667), wk = 0.0026954 k( 332) = ( 0.4062500 -0.0000000 0.4062500), wk = 0.0026954 k( 333) = ( 0.3958333 0.0000000 0.3958333), wk = 0.0026954 k( 334) = ( 0.3854167 -0.0000000 0.3854167), wk = 0.0026954 k( 335) = ( 0.3750000 0.0000000 0.3750000), wk = 0.0026954 k( 336) = ( 0.3645833 0.0000000 0.3645833), wk = 0.0026954 k( 337) = ( 0.3541667 -0.0000000 0.3541667), wk = 0.0026954 k( 338) = ( 0.3437500 0.0000000 0.3437500), wk = 0.0026954 k( 339) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0026954 k( 340) = ( 0.3229167 -0.0000000 0.3229167), wk = 0.0026954 k( 341) = ( 0.3125000 -0.0000000 0.3125000), wk = 0.0026954 k( 342) = ( 0.3020833 -0.0000000 0.3020833), wk = 0.0026954 k( 343) = ( 0.2916667 -0.0000000 0.2916667), wk = 0.0026954 k( 344) = ( 0.2812500 0.0000000 0.2812500), wk = 0.0026954 k( 345) = ( 0.2708333 -0.0000000 0.2708333), wk = 0.0026954 k( 346) = ( 0.2604167 -0.0000000 0.2604167), wk = 0.0026954 k( 347) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0026954 k( 348) = ( 0.2395833 -0.0000000 0.2395833), wk = 0.0026954 k( 349) = ( 0.2291667 0.0000000 0.2291667), wk = 0.0026954 k( 350) = ( 0.2187500 -0.0000000 0.2187500), wk = 0.0026954 k( 351) = ( 0.2083333 0.0000000 0.2083333), wk = 0.0026954 k( 352) = ( 0.1979167 0.0000000 0.1979167), wk = 0.0026954 k( 353) = ( 0.1875000 0.0000000 0.1875000), wk = 0.0026954 k( 354) = ( 0.1770833 0.0000000 0.1770833), wk = 0.0026954 k( 355) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0026954 k( 356) = ( 0.1562500 -0.0000000 0.1562500), wk = 0.0026954 k( 357) = ( 0.1458333 0.0000000 0.1458333), wk = 0.0026954 k( 358) = ( 0.1354167 0.0000000 0.1354167), wk = 0.0026954 k( 359) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0026954 k( 360) = ( 0.1145833 -0.0000000 0.1145833), wk = 0.0026954 k( 361) = ( 0.1041667 -0.0000000 0.1041667), wk = 0.0026954 k( 362) = ( 0.0937500 0.0000000 0.0937500), wk = 0.0026954 k( 363) = ( 0.0833333 -0.0000000 0.0833333), wk = 0.0026954 k( 364) = ( 0.0729167 0.0000000 0.0729167), wk = 0.0026954 k( 365) = ( 0.0625000 0.0000000 0.0625000), wk = 0.0026954 k( 366) = ( 0.0520833 -0.0000000 0.0520833), wk = 0.0026954 k( 367) = ( 0.0416667 -0.0000000 0.0416667), wk = 0.0026954 k( 368) = ( 0.0312500 0.0000000 0.0312500), wk = 0.0026954 k( 369) = ( 0.0208333 -0.0000000 0.0208333), wk = 0.0026954 k( 370) = ( 0.0104167 0.0000000 0.0104167), wk = 0.0026954 k( 371) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026954 Dense grid: 56497 G-vectors FFT dimensions: ( 54, 54, 80) Smooth grid: 43745 G-vectors FFT dimensions: ( 50, 50, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 314, 46) NL pseudopotentials 0.32 Mb ( 157, 132) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.01 Mb ( 1570) G-vector shells 0.01 Mb ( 1517) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.88 Mb ( 314, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.19 Mb ( 132, 2, 46) The potential is recalculated from file : ./Zr2Cu.save/charge-density.dat Starting wfc are 108 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.4 secs Computing kpt #: 2 total cpu time spent up to now is 3.0 secs Computing kpt #: 3 total cpu time spent up to now is 3.8 secs Computing kpt #: 4 total cpu time spent up to now is 4.4 secs Computing kpt #: 5 total cpu time spent up to now is 5.0 secs Computing kpt #: 6 total cpu time spent up to now is 5.7 secs Computing kpt #: 7 total cpu time spent up to now is 6.5 secs Computing kpt #: 8 total cpu time spent up to now is 7.2 secs Computing kpt #: 9 total cpu time spent up to now is 7.9 secs Computing kpt #: 10 total cpu time spent up to now is 8.6 secs Computing kpt #: 11 total cpu time spent up to now is 9.4 secs Computing kpt #: 12 total cpu time spent up to now is 10.1 secs Computing kpt #: 13 total cpu time spent up to now is 10.9 secs Computing kpt #: 14 total cpu time spent up to now is 11.7 secs Computing kpt #: 15 total cpu time spent up to now is 12.4 secs Computing kpt #: 16 total cpu time spent up to now is 13.2 secs Computing kpt #: 17 total cpu time spent up to now is 14.0 secs Computing kpt #: 18 total cpu time spent up to now is 14.8 secs Computing kpt #: 19 total cpu time spent up to now is 15.7 secs Computing kpt #: 20 total cpu time spent up to now is 16.4 secs Computing kpt #: 21 total cpu time spent up to now is 17.2 secs Computing kpt #: 22 total cpu time spent up to now is 17.9 secs Computing kpt #: 23 total cpu time spent up to now is 18.6 secs Computing kpt #: 24 total cpu time spent up to now is 19.4 secs Computing kpt #: 25 total cpu time spent up to now is 20.2 secs Computing kpt #: 26 total cpu time spent up to now is 20.9 secs Computing kpt #: 27 total cpu time spent up to now is 21.7 secs Computing kpt #: 28 total cpu time spent up to now is 22.4 secs Computing kpt #: 29 total cpu time spent up to now is 23.2 secs Computing kpt #: 30 total cpu time spent up to now is 23.9 secs Computing kpt #: 31 total cpu time spent up to now is 24.7 secs Computing kpt #: 32 total cpu time spent up to now is 25.4 secs Computing kpt #: 33 total cpu time spent up to now is 26.1 secs Computing kpt #: 34 total cpu time spent up to now is 26.8 secs Computing kpt #: 35 total cpu time spent up to now is 27.5 secs Computing kpt #: 36 total cpu time spent up to now is 28.3 secs Computing kpt #: 37 total cpu time spent up to now is 29.0 secs Computing kpt #: 38 total cpu time spent up to now is 29.7 secs Computing kpt #: 39 total cpu time spent up to now is 30.5 secs Computing kpt #: 40 total cpu time spent up to now is 31.2 secs Computing kpt #: 41 total cpu time spent up to now is 31.9 secs Computing kpt #: 42 total cpu time spent up to now is 32.7 secs Computing kpt #: 43 total cpu time spent up to now is 33.4 secs Computing kpt #: 44 total cpu time spent up to now is 34.2 secs Computing kpt #: 45 total cpu time spent up to now is 35.1 secs Computing kpt #: 46 total cpu time spent up to now is 35.9 secs Computing kpt #: 47 total cpu time spent up to now is 36.9 secs Computing kpt #: 48 total cpu time spent up to now is 37.8 secs Computing kpt #: 49 total cpu time spent up to now is 38.8 secs Computing kpt #: 50 total cpu time spent up to now is 39.8 secs Computing kpt #: 51 total cpu time spent up to now is 40.7 secs Computing kpt #: 52 total cpu time spent up to now is 41.7 secs Computing kpt #: 53 total cpu time spent up to now is 42.6 secs Computing kpt #: 54 total cpu time spent up to now is 43.6 secs Computing kpt #: 55 total cpu time spent up to now is 44.5 secs Computing kpt #: 56 total cpu time spent up to now is 45.3 secs Computing kpt #: 57 total cpu time spent up to now is 46.1 secs Computing kpt #: 58 total cpu time spent up to now is 46.9 secs Computing kpt #: 59 total cpu time spent up to now is 47.7 secs Computing kpt #: 60 total cpu time spent up to now is 48.5 secs Computing kpt #: 61 total cpu time spent up to now is 49.3 secs Computing kpt #: 62 total cpu time spent up to now is 50.0 secs Computing kpt #: 63 total cpu time spent up to now is 50.8 secs Computing kpt #: 64 total cpu time spent up to now is 51.5 secs Computing kpt #: 65 total cpu time spent up to now is 52.3 secs Computing kpt #: 66 total cpu time spent up to now is 53.0 secs Computing kpt #: 67 total cpu time spent up to now is 53.7 secs Computing kpt #: 68 total cpu time spent up to now is 54.5 secs Computing kpt #: 69 total cpu time spent up to now is 55.2 secs Computing kpt #: 70 total cpu time spent up to now is 55.8 secs Computing kpt #: 71 total cpu time spent up to now is 56.5 secs Computing kpt #: 72 total cpu time spent up to now is 57.2 secs Computing kpt #: 73 total cpu time spent up to now is 57.8 secs Computing kpt #: 74 total cpu time spent up to now is 58.5 secs Computing kpt #: 75 total cpu time spent up to now is 59.2 secs Computing kpt #: 76 total cpu time spent up to now is 60.1 secs Computing kpt #: 77 total cpu time spent up to now is 60.9 secs Computing kpt #: 78 total cpu time spent up to now is 61.9 secs Computing kpt #: 79 total cpu time spent up to now is 62.9 secs Computing kpt #: 80 total cpu time spent up to now is 64.2 secs Computing kpt #: 81 total cpu time spent up to now is 65.4 secs Computing kpt #: 82 total cpu time spent up to now is 66.6 secs Computing kpt #: 83 total cpu time spent up to now is 67.8 secs Computing kpt #: 84 total cpu time spent up to now is 69.3 secs Computing kpt #: 85 total cpu time spent up to now is 70.4 secs Computing kpt #: 86 total cpu time spent up to now is 71.6 secs Computing kpt #: 87 total cpu time spent up to now is 72.4 secs Computing kpt #: 88 total cpu time spent up to now is 73.4 secs Computing kpt #: 89 total cpu time spent up to now is 74.4 secs Computing kpt #: 90 total cpu time spent up to now is 75.2 secs Computing kpt #: 91 total cpu time spent up to now is 76.1 secs Computing kpt #: 92 total cpu time spent up to now is 76.9 secs Computing kpt #: 93 total cpu time spent up to now is 77.7 secs Computing kpt #: 94 total cpu time spent up to now is 78.6 secs Computing kpt #: 95 total cpu time spent up to now is 79.4 secs Computing kpt #: 96 total cpu time spent up to now is 80.2 secs Computing kpt #: 97 total cpu time spent up to now is 81.1 secs Computing kpt #: 98 total cpu time spent up to now is 82.0 secs Computing kpt #: 99 total cpu time spent up to now is 83.0 secs Computing kpt #: 100 total cpu time spent up to now is 83.9 secs Computing kpt #: 101 total cpu time spent up to now is 85.0 secs Computing kpt #: 102 total cpu time spent up to now is 86.1 secs Computing kpt #: 103 total cpu time spent up to now is 87.3 secs Computing kpt #: 104 total cpu time spent up to now is 88.4 secs Computing kpt #: 105 total cpu time spent up to now is 89.9 secs Computing kpt #: 106 total cpu time spent up to now is 90.9 secs Computing kpt #: 107 total cpu time spent up to now is 91.9 secs Computing kpt #: 108 total cpu time spent up to now is 92.7 secs Computing kpt #: 109 total cpu time spent up to now is 93.6 secs Computing kpt #: 110 total cpu time spent up to now is 94.4 secs Computing kpt #: 111 total cpu time spent up to now is 95.4 secs Computing kpt #: 112 total cpu time spent up to now is 96.1 secs Computing kpt #: 113 total cpu time spent up to now is 97.0 secs Computing kpt #: 114 total cpu time spent up to now is 97.8 secs Computing kpt #: 115 total cpu time spent up to now is 98.7 secs Computing kpt #: 116 total cpu time spent up to now is 99.5 secs Computing kpt #: 117 total cpu time spent up to now is 100.3 secs Computing kpt #: 118 total cpu time spent up to now is 101.1 secs Computing kpt #: 119 total cpu time spent up to now is 101.9 secs Computing kpt #: 120 total cpu time spent up to now is 102.7 secs Computing kpt #: 121 total cpu time spent up to now is 103.6 secs Computing kpt #: 122 total cpu time spent up to now is 104.4 secs Computing kpt #: 123 total cpu time spent up to now is 105.4 secs Computing kpt #: 124 total cpu time spent up to now is 106.3 secs Computing kpt #: 125 total cpu time spent up to now is 107.3 secs Computing kpt #: 126 total cpu time spent up to now is 108.3 secs Computing kpt #: 127 total cpu time spent up to now is 109.5 secs Computing kpt #: 128 total cpu time spent up to now is 110.8 secs Computing kpt #: 129 total cpu time spent up to now is 112.2 secs Computing kpt #: 130 total cpu time spent up to now is 113.8 secs Computing kpt #: 131 total cpu time spent up to now is 114.9 secs Computing kpt #: 132 total cpu time spent up to now is 116.1 secs Computing kpt #: 133 total cpu time spent up to now is 117.1 secs Computing kpt #: 134 total cpu time spent up to now is 118.1 secs Computing kpt #: 135 total cpu time spent up to now is 119.0 secs Computing kpt #: 136 total cpu time spent up to now is 120.0 secs Computing kpt #: 137 total cpu time spent up to now is 121.0 secs Computing kpt #: 138 total cpu time spent up to now is 121.8 secs Computing kpt #: 139 total cpu time spent up to now is 122.6 secs Computing kpt #: 140 total cpu time spent up to now is 123.4 secs Computing kpt #: 141 total cpu time spent up to now is 124.2 secs Computing kpt #: 142 total cpu time spent up to now is 124.8 secs Computing kpt #: 143 total cpu time spent up to now is 125.5 secs Computing kpt #: 144 total cpu time spent up to now is 126.1 secs Computing kpt #: 145 total cpu time spent up to now is 126.7 secs Computing kpt #: 146 total cpu time spent up to now is 127.3 secs Computing kpt #: 147 total cpu time spent up to now is 128.0 secs Computing kpt #: 148 total cpu time spent up to now is 128.6 secs Computing kpt #: 149 total cpu time spent up to now is 129.2 secs Computing kpt #: 150 total cpu time spent up to now is 129.8 secs Computing kpt #: 151 total cpu time spent up to now is 130.5 secs Computing kpt #: 152 total cpu time spent up to now is 131.1 secs Computing kpt #: 153 total cpu time spent up to now is 131.7 secs Computing kpt #: 154 total cpu time spent up to now is 132.4 secs Computing kpt #: 155 total cpu time spent up to now is 133.0 secs Computing kpt #: 156 total cpu time spent up to now is 133.6 secs Computing kpt #: 157 total cpu time spent up to now is 134.3 secs Computing kpt #: 158 total cpu time spent up to now is 134.9 secs Computing kpt #: 159 total cpu time spent up to now is 135.6 secs Computing kpt #: 160 total cpu time spent up to now is 136.3 secs Computing kpt #: 161 total cpu time spent up to now is 137.1 secs Computing kpt #: 162 total cpu time spent up to now is 138.0 secs Computing kpt #: 163 total cpu time spent up to now is 138.9 secs Computing kpt #: 164 total cpu time spent up to now is 139.6 secs Computing kpt #: 165 total cpu time spent up to now is 140.5 secs Computing kpt #: 166 total cpu time spent up to now is 141.6 secs Computing kpt #: 167 total cpu time spent up to now is 142.8 secs Computing kpt #: 168 total cpu time spent up to now is 143.9 secs Computing kpt #: 169 total cpu time spent up to now is 145.1 secs Computing kpt #: 170 total cpu time spent up to now is 146.7 secs Computing kpt #: 171 total cpu time spent up to now is 147.9 secs Computing kpt #: 172 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 149.6 secs Computing kpt #: 173 total cpu time spent up to now is 150.7 secs Computing kpt #: 174 total cpu time spent up to now is 151.8 secs Computing kpt #: 175 total cpu time spent up to now is 152.7 secs Computing kpt #: 176 total cpu time spent up to now is 153.6 secs Computing kpt #: 177 total cpu time spent up to now is 154.6 secs Computing kpt #: 178 total cpu time spent up to now is 155.3 secs Computing kpt #: 179 total cpu time spent up to now is 156.0 secs Computing kpt #: 180 total cpu time spent up to now is 156.7 secs Computing kpt #: 181 total cpu time spent up to now is 157.5 secs Computing kpt #: 182 total cpu time spent up to now is 158.2 secs Computing kpt #: 183 total cpu time spent up to now is 158.9 secs Computing kpt #: 184 total cpu time spent up to now is 159.7 secs Computing kpt #: 185 total cpu time spent up to now is 160.4 secs Computing kpt #: 186 total cpu time spent up to now is 161.1 secs Computing kpt #: 187 total cpu time spent up to now is 161.8 secs Computing kpt #: 188 total cpu time spent up to now is 162.7 secs Computing kpt #: 189 total cpu time spent up to now is 163.9 secs Computing kpt #: 190 total cpu time spent up to now is 165.0 secs Computing kpt #: 191 total cpu time spent up to now is 165.8 secs Computing kpt #: 192 total cpu time spent up to now is 166.5 secs Computing kpt #: 193 total cpu time spent up to now is 167.3 secs Computing kpt #: 194 total cpu time spent up to now is 168.0 secs Computing kpt #: 195 total cpu time spent up to now is 168.7 secs Computing kpt #: 196 total cpu time spent up to now is 169.5 secs Computing kpt #: 197 total cpu time spent up to now is 170.2 secs Computing kpt #: 198 total cpu time spent up to now is 170.9 secs Computing kpt #: 199 total cpu time spent up to now is 171.6 secs Computing kpt #: 200 total cpu time spent up to now is 172.3 secs Computing kpt #: 201 total cpu time spent up to now is 173.1 secs Computing kpt #: 202 total cpu time spent up to now is 174.0 secs Computing kpt #: 203 total cpu time spent up to now is 174.8 secs Computing kpt #: 204 total cpu time spent up to now is 175.6 secs Computing kpt #: 205 total cpu time spent up to now is 176.3 secs Computing kpt #: 206 total cpu time spent up to now is 177.1 secs Computing kpt #: 207 total cpu time spent up to now is 177.9 secs Computing kpt #: 208 total cpu time spent up to now is 178.7 secs Computing kpt #: 209 total cpu time spent up to now is 179.6 secs Computing kpt #: 210 total cpu time spent up to now is 180.4 secs Computing kpt #: 211 total cpu time spent up to now is 181.2 secs Computing kpt #: 212 total cpu time spent up to now is 182.1 secs Computing kpt #: 213 total cpu time spent up to now is 183.0 secs Computing kpt #: 214 total cpu time spent up to now is 183.9 secs Computing kpt #: 215 total cpu time spent up to now is 184.7 secs Computing kpt #: 216 total cpu time spent up to now is 185.6 secs Computing kpt #: 217 total cpu time spent up to now is 186.5 secs Computing kpt #: 218 total cpu time spent up to now is 187.4 secs Computing kpt #: 219 total cpu time spent up to now is 188.4 secs Computing kpt #: 220 total cpu time spent up to now is 189.3 secs Computing kpt #: 221 total cpu time spent up to now is 190.3 secs Computing kpt #: 222 total cpu time spent up to now is 191.4 secs Computing kpt #: 223 total cpu time spent up to now is 192.4 secs Computing kpt #: 224 total cpu time spent up to now is 193.5 secs Computing kpt #: 225 total cpu time spent up to now is 194.6 secs Computing kpt #: 226 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 196.3 secs Computing kpt #: 227 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 198.0 secs Computing kpt #: 228 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 199.6 secs Computing kpt #: 229 total cpu time spent up to now is 201.0 secs Computing kpt #: 230 total cpu time spent up to now is 202.3 secs Computing kpt #: 231 total cpu time spent up to now is 203.4 secs Computing kpt #: 232 total cpu time spent up to now is 204.4 secs Computing kpt #: 233 total cpu time spent up to now is 205.3 secs Computing kpt #: 234 total cpu time spent up to now is 206.3 secs Computing kpt #: 235 total cpu time spent up to now is 207.2 secs Computing kpt #: 236 total cpu time spent up to now is 207.9 secs Computing kpt #: 237 total cpu time spent up to now is 208.8 secs Computing kpt #: 238 total cpu time spent up to now is 209.6 secs Computing kpt #: 239 total cpu time spent up to now is 210.3 secs Computing kpt #: 240 total cpu time spent up to now is 211.1 secs Computing kpt #: 241 total cpu time spent up to now is 211.8 secs Computing kpt #: 242 total cpu time spent up to now is 212.5 secs Computing kpt #: 243 total cpu time spent up to now is 213.2 secs Computing kpt #: 244 total cpu time spent up to now is 213.9 secs Computing kpt #: 245 total cpu time spent up to now is 214.5 secs Computing kpt #: 246 total cpu time spent up to now is 215.2 secs Computing kpt #: 247 total cpu time spent up to now is 215.8 secs Computing kpt #: 248 total cpu time spent up to now is 216.4 secs Computing kpt #: 249 total cpu time spent up to now is 217.1 secs Computing kpt #: 250 total cpu time spent up to now is 217.8 secs Computing kpt #: 251 total cpu time spent up to now is 218.4 secs Computing kpt #: 252 total cpu time spent up to now is 219.0 secs Computing kpt #: 253 total cpu time spent up to now is 219.7 secs Computing kpt #: 254 total cpu time spent up to now is 220.4 secs Computing kpt #: 255 total cpu time spent up to now is 221.1 secs Computing kpt #: 256 total cpu time spent up to now is 221.8 secs Computing kpt #: 257 total cpu time spent up to now is 222.5 secs Computing kpt #: 258 total cpu time spent up to now is 223.3 secs Computing kpt #: 259 total cpu time spent up to now is 224.1 secs Computing kpt #: 260 total cpu time spent up to now is 224.9 secs Computing kpt #: 261 total cpu time spent up to now is 225.7 secs Computing kpt #: 262 total cpu time spent up to now is 226.5 secs Computing kpt #: 263 total cpu time spent up to now is 227.3 secs Computing kpt #: 264 total cpu time spent up to now is 228.1 secs Computing kpt #: 265 total cpu time spent up to now is 228.8 secs Computing kpt #: 266 total cpu time spent up to now is 229.5 secs Computing kpt #: 267 total cpu time spent up to now is 230.2 secs Computing kpt #: 268 total cpu time spent up to now is 231.0 secs Computing kpt #: 269 total cpu time spent up to now is 231.7 secs Computing kpt #: 270 total cpu time spent up to now is 232.4 secs Computing kpt #: 271 total cpu time spent up to now is 233.0 secs Computing kpt #: 272 total cpu time spent up to now is 233.6 secs Computing kpt #: 273 total cpu time spent up to now is 234.2 secs Computing kpt #: 274 total cpu time spent up to now is 234.9 secs Computing kpt #: 275 total cpu time spent up to now is 235.5 secs Computing kpt #: 276 total cpu time spent up to now is 236.1 secs Computing kpt #: 277 total cpu time spent up to now is 236.8 secs Computing kpt #: 278 total cpu time spent up to now is 237.5 secs Computing kpt #: 279 total cpu time spent up to now is 238.2 secs Computing kpt #: 280 total cpu time spent up to now is 238.9 secs Computing kpt #: 281 total cpu time spent up to now is 239.6 secs Computing kpt #: 282 total cpu time spent up to now is 240.4 secs Computing kpt #: 283 total cpu time spent up to now is 241.1 secs Computing kpt #: 284 total cpu time spent up to now is 241.8 secs Computing kpt #: 285 total cpu time spent up to now is 242.6 secs Computing kpt #: 286 total cpu time spent up to now is 243.4 secs Computing kpt #: 287 total cpu time spent up to now is 244.2 secs Computing kpt #: 288 total cpu time spent up to now is 245.0 secs Computing kpt #: 289 total cpu time spent up to now is 245.8 secs Computing kpt #: 290 total cpu time spent up to now is 246.5 secs Computing kpt #: 291 total cpu time spent up to now is 247.2 secs Computing kpt #: 292 total cpu time spent up to now is 247.9 secs Computing kpt #: 293 total cpu time spent up to now is 248.6 secs Computing kpt #: 294 total cpu time spent up to now is 249.4 secs Computing kpt #: 295 total cpu time spent up to now is 250.0 secs Computing kpt #: 296 total cpu time spent up to now is 250.7 secs Computing kpt #: 297 total cpu time spent up to now is 251.4 secs Computing kpt #: 298 total cpu time spent up to now is 252.1 secs Computing kpt #: 299 total cpu time spent up to now is 252.8 secs Computing kpt #: 300 total cpu time spent up to now is 253.5 secs Computing kpt #: 301 total cpu time spent up to now is 254.2 secs Computing kpt #: 302 total cpu time spent up to now is 255.0 secs Computing kpt #: 303 total cpu time spent up to now is 255.7 secs Computing kpt #: 304 total cpu time spent up to now is 256.4 secs Computing kpt #: 305 total cpu time spent up to now is 257.2 secs Computing kpt #: 306 total cpu time spent up to now is 258.0 secs Computing kpt #: 307 total cpu time spent up to now is 258.8 secs Computing kpt #: 308 total cpu time spent up to now is 259.6 secs Computing kpt #: 309 total cpu time spent up to now is 260.4 secs Computing kpt #: 310 total cpu time spent up to now is 261.2 secs Computing kpt #: 311 total cpu time spent up to now is 262.1 secs Computing kpt #: 312 total cpu time spent up to now is 263.1 secs Computing kpt #: 313 total cpu time spent up to now is 264.0 secs Computing kpt #: 314 total cpu time spent up to now is 265.0 secs Computing kpt #: 315 total cpu time spent up to now is 265.9 secs Computing kpt #: 316 total cpu time spent up to now is 266.9 secs Computing kpt #: 317 total cpu time spent up to now is 267.8 secs Computing kpt #: 318 total cpu time spent up to now is 268.7 secs Computing kpt #: 319 total cpu time spent up to now is 269.5 secs Computing kpt #: 320 total cpu time spent up to now is 270.2 secs Computing kpt #: 321 total cpu time spent up to now is 271.0 secs Computing kpt #: 322 total cpu time spent up to now is 271.7 secs Computing kpt #: 323 total cpu time spent up to now is 272.6 secs Computing kpt #: 324 total cpu time spent up to now is 273.6 secs Computing kpt #: 325 total cpu time spent up to now is 274.6 secs Computing kpt #: 326 total cpu time spent up to now is 275.6 secs Computing kpt #: 327 total cpu time spent up to now is 276.6 secs Computing kpt #: 328 total cpu time spent up to now is 277.7 secs Computing kpt #: 329 total cpu time spent up to now is 278.7 secs Computing kpt #: 330 total cpu time spent up to now is 279.7 secs Computing kpt #: 331 total cpu time spent up to now is 280.7 secs Computing kpt #: 332 total cpu time spent up to now is 281.6 secs Computing kpt #: 333 total cpu time spent up to now is 282.6 secs Computing kpt #: 334 total cpu time spent up to now is 283.5 secs Computing kpt #: 335 total cpu time spent up to now is 284.5 secs Computing kpt #: 336 total cpu time spent up to now is 285.4 secs Computing kpt #: 337 total cpu time spent up to now is 286.3 secs Computing kpt #: 338 total cpu time spent up to now is 287.3 secs Computing kpt #: 339 total cpu time spent up to now is 288.2 secs Computing kpt #: 340 total cpu time spent up to now is 289.1 secs Computing kpt #: 341 total cpu time spent up to now is 290.0 secs Computing kpt #: 342 total cpu time spent up to now is 290.8 secs Computing kpt #: 343 total cpu time spent up to now is 291.6 secs Computing kpt #: 344 total cpu time spent up to now is 292.4 secs Computing kpt #: 345 total cpu time spent up to now is 293.2 secs Computing kpt #: 346 total cpu time spent up to now is 294.0 secs Computing kpt #: 347 total cpu time spent up to now is 294.7 secs Computing kpt #: 348 total cpu time spent up to now is 295.3 secs Computing kpt #: 349 total cpu time spent up to now is 296.1 secs Computing kpt #: 350 total cpu time spent up to now is 296.7 secs Computing kpt #: 351 total cpu time spent up to now is 297.4 secs Computing kpt #: 352 total cpu time spent up to now is 298.1 secs Computing kpt #: 353 total cpu time spent up to now is 298.9 secs Computing kpt #: 354 total cpu time spent up to now is 299.6 secs Computing kpt #: 355 total cpu time spent up to now is 300.3 secs Computing kpt #: 356 total cpu time spent up to now is 301.1 secs Computing kpt #: 357 total cpu time spent up to now is 302.0 secs Computing kpt #: 358 total cpu time spent up to now is 302.8 secs Computing kpt #: 359 total cpu time spent up to now is 303.7 secs Computing kpt #: 360 total cpu time spent up to now is 304.5 secs Computing kpt #: 361 total cpu time spent up to now is 305.3 secs Computing kpt #: 362 total cpu time spent up to now is 306.0 secs Computing kpt #: 363 total cpu time spent up to now is 306.7 secs Computing kpt #: 364 total cpu time spent up to now is 307.4 secs Computing kpt #: 365 total cpu time spent up to now is 308.2 secs Computing kpt #: 366 total cpu time spent up to now is 308.9 secs Computing kpt #: 367 total cpu time spent up to now is 309.6 secs Computing kpt #: 368 total cpu time spent up to now is 310.3 secs Computing kpt #: 369 total cpu time spent up to now is 310.9 secs Computing kpt #: 370 total cpu time spent up to now is 311.5 secs Computing kpt #: 371 total cpu time spent up to now is 312.2 secs ethr = 2.63E-08, avg # of iterations = 35.0 total cpu time spent up to now is 312.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5471 PWs) bands (ev): 1.1758 1.1758 3.6379 3.6379 3.8391 3.8391 3.8400 3.8400 3.9997 3.9997 4.1073 4.1073 4.4163 4.4163 4.4542 4.4542 4.4942 4.4942 4.6387 4.6387 4.7140 4.7140 4.7615 4.7615 5.0083 5.0083 5.5365 5.5365 6.7235 6.7235 6.9667 6.9667 7.2459 7.2459 7.3067 7.3067 7.7209 7.7209 8.0291 8.0291 8.2045 8.2045 8.2366 8.2366 8.2749 8.2749 k = 0.0143 0.0047-0.0100 ( 5475 PWs) bands (ev): 1.1775 1.1775 3.6372 3.6372 3.8361 3.8361 3.8418 3.8418 3.9999 3.9999 4.1072 4.1072 4.4144 4.4144 4.4545 4.4545 4.4935 4.4935 4.6394 4.6394 4.7142 4.7142 4.7625 4.7625 5.0105 5.0105 5.5351 5.5351 6.7214 6.7214 6.9674 6.9674 7.2401 7.2401 7.3093 7.3093 7.7224 7.7224 8.0256 8.0256 8.2027 8.2027 8.2404 8.2404 8.2755 8.2755 k = 0.0286 0.0094-0.0201 ( 5479 PWs) bands (ev): 1.1826 1.1826 3.6348 3.6348 3.8314 3.8314 3.8431 3.8431 4.0003 4.0003 4.1067 4.1067 4.4090 4.4090 4.4554 4.4554 4.4917 4.4917 4.6414 4.6414 4.7146 4.7146 4.7656 4.7656 5.0167 5.0167 5.5312 5.5312 6.7150 6.7150 6.9691 6.9691 7.2244 7.2244 7.3157 7.3157 7.7268 7.7268 8.0157 8.0157 8.1984 8.1984 8.2495 8.2495 8.2781 8.2781 k = 0.0429 0.0141-0.0301 ( 5485 PWs) bands (ev): 1.1911 1.1911 3.6307 3.6307 3.8253 3.8253 3.8437 3.8437 4.0008 4.0008 4.1058 4.1058 4.4009 4.4009 4.4566 4.4566 4.4894 4.4894 4.6439 4.6439 4.7150 4.7150 4.7703 4.7703 5.0271 5.0271 5.5249 5.5249 6.7046 6.7046 6.9716 6.9716 7.2015 7.2015 7.3239 7.3239 7.7337 7.7337 8.0011 8.0011 8.1932 8.1932 8.2579 8.2579 8.2854 8.2854 k = 0.0571 0.0188-0.0402 ( 5489 PWs) bands (ev): 1.2030 1.2030 3.6247 3.6247 3.8184 3.8184 3.8440 3.8440 4.0012 4.0012 4.1047 4.1047 4.3909 4.3909 4.4577 4.4577 4.4874 4.4874 4.6463 4.6463 4.7150 4.7150 4.7759 4.7759 5.0413 5.0413 5.5169 5.5169 6.6904 6.6904 6.9743 6.9743 7.1732 7.1732 7.3329 7.3329 7.7423 7.7423 7.9834 7.9834 8.1877 8.1877 8.2610 8.2610 8.3000 8.3000 k = 0.0714 0.0235-0.0502 ( 5486 PWs) bands (ev): 1.2182 1.2182 3.6166 3.6166 3.8110 3.8110 3.8440 3.8440 4.0015 4.0015 4.1033 4.1033 4.3800 4.3800 4.4587 4.4587 4.4858 4.4858 4.6483 4.6483 4.7146 4.7146 4.7817 4.7817 5.0584 5.0584 5.5080 5.5080 6.6723 6.6723 6.9764 6.9764 7.1408 7.1408 7.3429 7.3429 7.7522 7.7522 7.9641 7.9641 8.1822 8.1822 8.2600 8.2600 8.3191 8.3191 k = 0.0857 0.0281-0.0603 ( 5486 PWs) bands (ev): 1.2368 1.2368 3.6061 3.6061 3.8039 3.8039 3.8438 3.8438 4.0014 4.0014 4.1015 4.1015 4.3690 4.3690 4.4592 4.4592 4.4851 4.4851 4.6498 4.6498 4.7138 4.7138 4.7869 4.7869 5.0774 5.0774 5.4991 5.4991 6.6505 6.6505 6.9771 6.9771 7.1056 7.1056 7.3535 7.3535 7.7628 7.7628 7.9441 7.9442 8.1771 8.1771 8.2564 8.2564 8.3402 8.3402 k = 0.1000 0.0328-0.0703 ( 5482 PWs) bands (ev): 1.2586 1.2586 3.5933 3.5933 3.7975 3.7975 3.8434 3.8434 4.0009 4.0009 4.0995 4.0995 4.3584 4.3584 4.4594 4.4594 4.4850 4.4850 4.6510 4.6510 4.7124 4.7124 4.7912 4.7912 5.0962 5.0962 5.4918 5.4918 6.6250 6.6250 6.9751 6.9751 7.0694 7.0694 7.3649 7.3649 7.7738 7.7738 7.9242 7.9242 8.1726 8.1726 8.2510 8.2510 8.3621 8.3621 k = 0.1143 0.0375-0.0803 ( 5477 PWs) bands (ev): 1.2836 1.2836 3.5781 3.5781 3.7921 3.7921 3.8428 3.8428 3.9999 3.9999 4.0974 4.0974 4.3486 4.3486 4.4590 4.4590 4.4856 4.4856 4.6517 4.6517 4.7106 4.7106 4.7942 4.7942 5.1125 5.1125 5.4878 5.4878 6.5958 6.5958 6.9681 6.9681 7.0352 7.0352 7.3766 7.3766 7.7852 7.7852 7.9048 7.9048 8.1689 8.1689 8.2440 8.2440 8.3840 8.3840 k = 0.1286 0.0422-0.0904 ( 5470 PWs) bands (ev): 1.3117 1.3117 3.5609 3.5609 3.7879 3.7879 3.8421 3.8421 3.9982 3.9982 4.0953 4.0953 4.3399 4.3399 4.4582 4.4582 4.4868 4.4868 4.6523 4.6523 4.7084 4.7084 4.7961 4.7961 5.1239 5.1239 5.4889 5.4889 6.5629 6.5629 6.9514 6.9514 7.0082 7.0082 7.3884 7.3884 7.7969 7.7969 7.8867 7.8867 8.1659 8.1659 8.2358 8.2358 8.4056 8.4056 k = 0.1429 0.0469-0.1004 ( 5467 PWs) bands (ev): 1.3429 1.3429 3.5420 3.5420 3.7850 3.7850 3.8412 3.8412 3.9960 3.9960 4.0931 4.0931 4.3323 4.3323 4.4570 4.4570 4.4883 4.4883 4.6528 4.6528 4.7057 4.7057 4.7968 4.7968 5.1281 5.1281 5.4963 5.4963 6.5265 6.5265 6.9236 6.9236 6.9903 6.9903 7.3997 7.3997 7.8088 7.8088 7.8705 7.8705 8.1633 8.1633 8.2273 8.2273 8.4266 8.4266 k = 0.1571 0.0516-0.1105 ( 5468 PWs) bands (ev): 1.3771 1.3771 3.5218 3.5218 3.7832 3.7832 3.8402 3.8402 3.9933 3.9933 4.0909 4.0909 4.3258 4.3258 4.4555 4.4555 4.4901 4.4901 4.6532 4.6532 4.7027 4.7027 4.7967 4.7967 5.1243 5.1243 5.5098 5.5098 6.4873 6.4873 6.8905 6.8905 6.9764 6.9764 7.4099 7.4099 7.8197 7.8197 7.8586 7.8586 8.1603 8.1603 8.2194 8.2194 8.4466 8.4466 k = 0.1714 0.0563-0.1205 ( 5463 PWs) bands (ev): 1.4142 1.4142 3.5007 3.5007 3.7824 3.7824 3.8390 3.8390 3.9902 3.9902 4.0890 4.0890 4.3205 4.3205 4.4537 4.4537 4.4919 4.4919 4.6537 4.6537 4.6993 4.6993 4.7957 4.7957 5.1129 5.1129 5.5279 5.5279 6.4461 6.4461 6.8569 6.8569 6.9621 6.9621 7.4184 7.4184 7.8240 7.8240 7.8571 7.8571 8.1555 8.1555 8.2139 8.2139 8.4654 8.4654 k = 0.1857 0.0610-0.1306 ( 5463 PWs) bands (ev): 1.4541 1.4541 3.4792 3.4792 3.7824 3.7824 3.8377 3.8377 3.9866 3.9866 4.0872 4.0872 4.3163 4.3163 4.4518 4.4518 4.4937 4.4937 4.6542 4.6542 4.6956 4.6956 4.7940 4.7940 5.0949 5.0949 5.5478 5.5478 6.4045 6.4045 6.8245 6.8245 6.9460 6.9460 7.4245 7.4245 7.8198 7.8198 7.8692 7.8692 8.1475 8.1475 8.2125 8.2125 8.4828 8.4828 k = 0.2000 0.0657-0.1406 ( 5465 PWs) bands (ev): 1.4966 1.4966 3.4577 3.4577 3.7832 3.7832 3.8361 3.8361 3.9828 3.9828 4.0855 4.0855 4.3131 4.3131 4.4497 4.4497 4.4954 4.4954 4.6546 4.6546 4.6916 4.6916 4.7917 4.7917 5.0719 5.0719 5.5663 5.5663 6.3647 6.3647 6.7941 6.7941 6.9276 6.9276 7.4278 7.4278 7.8145 7.8145 7.8878 7.8878 8.1361 8.1361 8.2156 8.2156 8.4984 8.4984 k = 0.2143 0.0704-0.1507 ( 5465 PWs) bands (ev): 1.5416 1.5416 3.4364 3.4364 3.7845 3.7845 3.8344 3.8344 3.9789 3.9789 4.0841 4.0841 4.3107 4.3107 4.4475 4.4475 4.4969 4.4969 4.6551 4.6551 4.6874 4.6874 4.7890 4.7890 5.0451 5.0451 5.5798 5.5798 6.3291 6.3291 6.7659 6.7659 6.9070 6.9070 7.4278 7.4278 7.8119 7.8119 7.9099 7.9099 8.1222 8.1222 8.2226 8.2226 8.5121 8.5121 k = 0.2286 0.0751-0.1607 ( 5471 PWs) bands (ev): 1.5889 1.5889 3.4157 3.4157 3.7862 3.7862 3.8326 3.8326 3.9750 3.9750 4.0829 4.0829 4.3091 4.3091 4.4452 4.4452 4.4981 4.4981 4.6553 4.6553 4.6833 4.6833 4.7860 4.7860 5.0155 5.0155 5.5850 5.5850 6.3006 6.3006 6.7400 6.7400 6.8844 6.8844 7.4246 7.4246 7.8128 7.8128 7.9347 7.9347 8.1067 8.1067 8.2328 8.2328 8.5236 8.5236 k = 0.2429 0.0797-0.1707 ( 5469 PWs) bands (ev): 1.6384 1.6384 3.3959 3.3959 3.7883 3.7883 3.8305 3.8305 3.9711 3.9711 4.0819 4.0819 4.3083 4.3083 4.4428 4.4428 4.4989 4.4989 4.6548 4.6548 4.6795 4.6795 4.7826 4.7826 4.9840 4.9840 5.5789 5.5789 6.2815 6.2815 6.7164 6.7164 6.8603 6.8603 7.4183 7.4183 7.8176 7.8176 7.9617 7.9617 8.0903 8.0903 8.2457 8.2457 8.5328 8.5328 k = 0.2571 0.0844-0.1808 ( 5468 PWs) bands (ev): 1.6898 1.6898 3.3770 3.3770 3.7907 3.7907 3.8284 3.8284 3.9674 3.9674 4.0810 4.0810 4.3082 4.3082 4.4404 4.4404 4.4994 4.4994 4.6531 4.6531 4.6766 4.6766 4.7791 4.7791 4.9511 4.9511 5.5604 5.5604 6.2728 6.2728 6.6950 6.6950 6.8353 6.8353 7.4095 7.4095 7.8259 7.8259 7.9904 7.9904 8.0736 8.0736 8.2610 8.2610 8.5394 8.5394 k = 0.2714 0.0891-0.1908 ( 5467 PWs) bands (ev): 1.7429 1.7429 3.3594 3.3594 3.7930 3.7930 3.8262 3.8262 3.9639 3.9639 4.0802 4.0802 4.3086 4.3086 4.4379 4.4379 4.4994 4.4994 4.6496 4.6496 4.6751 4.6751 4.7753 4.7753 4.9175 4.9175 5.5296 5.5296 6.2739 6.2739 6.6760 6.6760 6.8103 6.8103 7.3987 7.3987 7.8375 7.8375 8.0201 8.0201 8.0574 8.0574 8.2783 8.2783 8.5434 8.5434 k = 0.2857 0.0938-0.2009 ( 5468 PWs) bands (ev): 1.7974 1.7974 3.3431 3.3431 3.7954 3.7954 3.8241 3.8241 3.9607 3.9607 4.0795 4.0795 4.3096 4.3096 4.4353 4.4353 4.4989 4.4989 4.6442 4.6442 4.6750 4.6750 4.7713 4.7713 4.8837 4.8837 5.4885 5.4885 6.2826 6.2826 6.6592 6.6592 6.7861 6.7861 7.3865 7.3865 7.8518 7.8518 8.0355 8.0355 8.0568 8.0568 8.2975 8.2975 8.5448 8.5448 k = 0.3000 0.0985-0.2109 ( 5470 PWs) bands (ev): 1.8529 1.8529 3.3283 3.3283 3.7973 3.7973 3.8223 3.8223 3.9577 3.9577 4.0789 4.0789 4.3110 4.3110 4.4327 4.4327 4.4976 4.4976 4.6372 4.6372 4.6757 4.6757 4.7670 4.7670 4.8506 4.8506 5.4396 5.4396 6.2959 6.2959 6.6443 6.6443 6.7643 6.7643 7.3738 7.3738 7.8682 7.8682 8.0213 8.0213 8.0870 8.0871 8.3184 8.3184 8.5436 8.5436 k = 0.3143 0.1032-0.2210 ( 5464 PWs) bands (ev): 1.9091 1.9091 3.3151 3.3151 3.7986 3.7986 3.8213 3.8213 3.9550 3.9550 4.0783 4.0783 4.3129 4.3129 4.4300 4.4300 4.4955 4.4955 4.6291 4.6291 4.6765 4.6765 4.7618 4.7618 4.8194 4.8194 5.3858 5.3858 6.3106 6.3106 6.6305 6.6305 6.7468 6.7468 7.3608 7.3608 7.8862 7.8862 8.0056 8.0056 8.1198 8.1198 8.3407 8.3407 8.5398 8.5398 k = 0.3286 0.1079-0.2310 ( 5464 PWs) bands (ev): 1.9656 1.9656 3.3036 3.3036 3.7986 3.7986 3.8213 3.8213 3.9524 3.9524 4.0777 4.0777 4.3151 4.3151 4.4273 4.4273 4.4922 4.4922 4.6199 4.6199 4.6767 4.6767 4.7542 4.7542 4.7927 4.7927 5.3294 5.3294 6.3242 6.3242 6.6165 6.6165 6.7358 6.7358 7.3483 7.3483 7.9052 7.9052 7.9905 7.9905 8.1529 8.1529 8.3641 8.3642 8.5336 8.5336 k = 0.3429 0.1126-0.2410 ( 5464 PWs) bands (ev): 2.0219 2.0219 3.2939 3.2939 3.7972 3.7972 3.8226 3.8226 3.9498 3.9498 4.0771 4.0771 4.3175 4.3175 4.4243 4.4243 4.4873 4.4873 4.6100 4.6100 4.6749 4.6749 4.7418 4.7418 4.7751 4.7751 5.2724 5.2724 6.3350 6.3350 6.6010 6.6010 6.7329 6.7329 7.3364 7.3364 7.9246 7.9246 7.9765 7.9765 8.1858 8.1858 8.3885 8.3885 8.5253 8.5253 k = 0.3571 0.1173-0.2511 ( 5465 PWs) bands (ev): 2.0773 2.0773 3.2862 3.2862 3.7947 3.7947 3.8249 3.8249 3.9472 3.9472 4.0764 4.0764 4.3202 4.3202 4.4211 4.4211 4.4803 4.4803 4.5995 4.5995 4.6688 4.6688 4.7278 4.7278 4.7662 4.7662 5.2167 5.2167 6.3421 6.3421 6.5838 6.5838 6.7383 6.7383 7.3256 7.3256 7.9423 7.9423 7.9655 7.9655 8.2182 8.2182 8.4130 8.4130 8.5155 8.5155 k = 0.3714 0.1220-0.2611 ( 5470 PWs) bands (ev): 2.1312 2.1312 3.2804 3.2804 3.7914 3.7914 3.8279 3.8279 3.9444 3.9444 4.0755 4.0755 4.3230 4.3230 4.4174 4.4174 4.4707 4.4707 4.5891 4.5891 4.6571 4.6571 4.7192 4.7192 4.7611 4.7611 5.1636 5.1636 6.3456 6.3456 6.5658 6.5658 6.7502 6.7502 7.3160 7.3160 7.9447 7.9447 7.9708 7.9708 8.2496 8.2496 8.4367 8.4367 8.5052 8.5052 k = 0.3857 0.1267-0.2712 ( 5472 PWs) bands (ev): 2.1829 2.1829 3.2765 3.2765 3.7875 3.7875 3.8312 3.8312 3.9414 3.9414 4.0744 4.0744 4.3258 4.3258 4.4127 4.4127 4.4587 4.4587 4.5795 4.5795 4.6420 4.6420 4.7164 4.7164 4.7574 4.7574 5.1142 5.1142 6.3462 6.3462 6.5477 6.5477 6.7664 6.7664 7.3078 7.3078 7.9351 7.9351 7.9888 7.9888 8.2795 8.2795 8.4554 8.4554 8.4987 8.4987 k = 0.4000 0.1314-0.2812 ( 5472 PWs) bands (ev): 2.2316 2.2316 3.2746 3.2746 3.7832 3.7832 3.8346 3.8346 3.9379 3.9379 4.0732 4.0732 4.3283 4.3283 4.4061 4.4061 4.4458 4.4458 4.5714 4.5714 4.6268 4.6268 4.7169 4.7169 4.7545 4.7545 5.0695 5.0695 6.3447 6.3447 6.5305 6.5305 6.7847 6.7847 7.3011 7.3011 7.9252 7.9252 8.0077 8.0077 8.3073 8.3074 8.4584 8.4584 8.5068 8.5068 k = 0.4143 0.1360-0.2913 ( 5473 PWs) bands (ev): 2.2764 2.2764 3.2745 3.2745 3.7786 3.7786 3.8380 3.8380 3.9340 3.9340 4.0718 4.0718 4.3303 4.3303 4.3963 4.3963 4.4346 4.4346 4.5650 4.5650 4.6129 4.6129 4.7190 4.7190 4.7520 4.7520 5.0300 5.0300 6.3419 6.3419 6.5149 6.5149 6.8034 6.8034 7.2958 7.2958 7.9162 7.9162 8.0259 8.0259 8.3326 8.3326 8.4488 8.4488 8.5265 8.5265 k = 0.4286 0.1407-0.3013 ( 5475 PWs) bands (ev): 2.3164 2.3164 3.2760 3.2760 3.7738 3.7738 3.8412 3.8412 3.9297 3.9297 4.0703 4.0703 4.3310 4.3310 4.3841 4.3841 4.4268 4.4268 4.5604 4.5604 4.6007 4.6007 4.7219 4.7219 4.7497 4.7497 4.9962 4.9962 6.3386 6.3386 6.5011 6.5011 6.8210 6.8210 7.2919 7.2919 7.9085 7.9085 8.0428 8.0428 8.3542 8.3542 8.4368 8.4368 8.5482 8.5482 k = 0.4429 0.1454-0.3114 ( 5475 PWs) bands (ev): 2.3506 2.3506 3.2785 3.2785 3.7690 3.7690 3.8440 3.8440 3.9252 3.9252 4.0687 4.0687 4.3293 4.3293 4.3729 4.3729 4.4218 4.4218 4.5571 4.5571 4.5905 4.5905 4.7251 4.7251 4.7476 4.7476 4.9682 4.9682 6.3352 6.3352 6.4895 6.4895 6.8364 6.8364 7.2892 7.2892 7.9020 7.9020 8.0580 8.0580 8.3706 8.3706 8.4266 8.4266 8.5686 8.5686 k = 0.4571 0.1501-0.3214 ( 5475 PWs) bands (ev): 2.3783 2.3783 3.2817 3.2817 3.7646 3.7646 3.8464 3.8464 3.9209 3.9209 4.0673 4.0673 4.3246 4.3246 4.3659 4.3659 4.4184 4.4184 4.5549 4.5549 4.5822 4.5822 4.7286 4.7286 4.7455 4.7455 4.9464 4.9464 6.3322 6.3322 6.4803 6.4803 6.8489 6.8489 7.2875 7.2875 7.8970 7.8970 8.0709 8.0709 8.3793 8.3793 8.4217 8.4217 8.5863 8.5863 k = 0.4714 0.1548-0.3314 ( 5479 PWs) bands (ev): 2.3986 2.3986 3.2847 3.2847 3.7609 3.7609 3.8482 3.8482 3.9172 3.9172 4.0661 4.0661 4.3186 4.3186 4.3630 4.3630 4.4161 4.4161 4.5536 4.5536 4.5761 4.5761 4.7319 4.7319 4.7433 4.7433 4.9306 4.9306 6.3299 6.3299 6.4736 6.4736 6.8582 6.8582 7.2865 7.2865 7.8933 7.8933 8.0808 8.0808 8.3799 8.3799 8.4232 8.4232 8.6001 8.6001 k = 0.4857 0.1595-0.3415 ( 5481 PWs) bands (ev): 2.4110 2.4110 3.2869 3.2869 3.7584 3.7584 3.8494 3.8494 3.9148 3.9148 4.0654 4.0654 4.3140 4.3140 4.3621 4.3621 4.4147 4.4147 4.5528 4.5528 4.5723 4.5723 4.7351 4.7351 4.7409 4.7409 4.9212 4.9212 6.3284 6.3284 6.4696 6.4696 6.8638 6.8638 7.2861 7.2861 7.8911 7.8911 8.0871 8.0871 8.3775 8.3775 8.4266 8.4266 8.6089 8.6089 k = 0.5000 0.1642-0.3515 ( 5480 PWs) bands (ev): 2.4152 2.4152 3.2877 3.2877 3.7575 3.7575 3.8498 3.8498 3.9139 3.9139 4.0651 4.0651 4.3123 4.3123 4.3619 4.3619 4.4142 4.4142 4.5526 4.5526 4.5711 4.5711 4.7373 4.7373 4.7390 4.7390 4.9180 4.9180 6.3279 6.3279 6.4682 6.4682 6.8657 6.8657 7.2859 7.2859 7.8904 7.8904 8.0892 8.0892 8.3763 8.3763 8.4280 8.4280 8.6119 8.6119 k = 0.5000 0.1642-0.3515 ( 5480 PWs) bands (ev): 2.4152 2.4152 3.2877 3.2877 3.7575 3.7575 3.8498 3.8498 3.9139 3.9139 4.0651 4.0651 4.3123 4.3123 4.3619 4.3619 4.4142 4.4142 4.5526 4.5526 4.5711 4.5711 4.7373 4.7373 4.7390 4.7390 4.9180 4.9180 6.3279 6.3279 6.4682 6.4682 6.8657 6.8657 7.2859 7.2859 7.8904 7.8904 8.0892 8.0892 8.3763 8.3763 8.4280 8.4280 8.6119 8.6119 k = 0.5077 0.1667-0.3394 ( 5477 PWs) bands (ev): 2.4141 2.4141 3.2884 3.2884 3.7575 3.7575 3.8481 3.8481 3.9151 3.9151 4.0650 4.0650 4.3116 4.3116 4.3582 4.3582 4.4154 4.4154 4.5511 4.5511 4.5746 4.5746 4.7328 4.7328 4.7444 4.7444 4.9195 4.9195 6.3285 6.3285 6.4690 6.4690 6.8659 6.8659 7.2865 7.2865 7.8911 7.8911 8.0859 8.0859 8.3787 8.3787 8.4294 8.4294 8.6126 8.6126 k = 0.5154 0.1693-0.3272 ( 5475 PWs) bands (ev): 2.4107 2.4107 3.2905 3.2905 3.7573 3.7573 3.8436 3.8436 3.9182 3.9182 4.0647 4.0647 4.3094 4.3094 4.3490 4.3490 4.4180 4.4180 4.5485 4.5485 4.5830 4.5830 4.7284 4.7284 4.7512 4.7512 4.9242 4.9242 6.3303 6.3303 6.4711 6.4711 6.8665 6.8665 7.2880 7.2880 7.8932 7.8932 8.0764 8.0764 8.3849 8.3849 8.4342 8.4342 8.6147 8.6147 k = 0.5232 0.1718-0.3150 ( 5477 PWs) bands (ev): 2.4050 2.4050 3.2940 3.2940 3.7569 3.7569 3.8371 3.8371 3.9227 3.9227 4.0643 4.0643 4.3046 4.3046 4.3380 4.3380 4.4205 4.4205 4.5463 4.5463 4.5934 4.5934 4.7247 4.7247 4.7587 4.7587 4.9322 4.9322 6.3333 6.3333 6.4747 6.4747 6.8674 6.8674 7.2906 7.2906 7.8967 7.8967 8.0621 8.0621 8.3917 8.3917 8.4442 8.4442 8.6182 8.6182 k = 0.5309 0.1743-0.3029 ( 5478 PWs) bands (ev): 2.3970 2.3970 3.2989 3.2989 3.7561 3.7561 3.8294 3.8294 3.9279 3.9279 4.0636 4.0636 4.2954 4.2954 4.3291 4.3291 4.4225 4.4225 4.5444 4.5444 4.6042 4.6042 4.7216 4.7216 4.7664 4.7664 4.9435 4.9435 6.3374 6.3374 6.4797 6.4797 6.8688 6.8688 7.2942 7.2942 7.9015 7.9015 8.0444 8.0444 8.3964 8.3964 8.4608 8.4608 8.6231 8.6231 k = 0.5386 0.1769-0.2907 ( 5486 PWs) bands (ev): 2.3867 2.3867 3.3053 3.3053 3.7547 3.7547 3.8216 3.8216 3.9335 3.9335 4.0628 4.0628 4.2819 4.2819 4.3235 4.3235 4.4239 4.4239 4.5429 4.5429 4.6144 4.6144 4.7191 4.7191 4.7738 4.7738 4.9583 4.9583 6.3425 6.3425 6.4863 6.4863 6.8705 6.8705 7.2987 7.2987 7.9076 7.9076 8.0247 8.0247 8.3986 8.3986 8.4828 8.4828 8.6294 8.6294 k = 0.5386 0.1769-0.2907 ( 5486 PWs) bands (ev): 2.3867 2.3867 3.3053 3.3053 3.7547 3.7547 3.8216 3.8216 3.9335 3.9335 4.0628 4.0628 4.2819 4.2819 4.3235 4.3235 4.4239 4.4239 4.5429 4.5429 4.6144 4.6144 4.7191 4.7191 4.7738 4.7738 4.9583 4.9583 6.3425 6.3425 6.4863 6.4863 6.8705 6.8705 7.2987 7.2987 7.9076 7.9076 8.0247 8.0247 8.3986 8.3986 8.4828 8.4828 8.6294 8.6294 k = 0.5367 0.1762-0.2731 ( 5484 PWs) bands (ev): 2.3751 2.3751 3.3226 3.3226 3.7521 3.7521 3.8192 3.8192 3.9395 3.9395 4.0621 4.0621 4.2663 4.2663 4.3206 4.3206 4.4246 4.4246 4.5409 4.5409 4.6188 4.6188 4.7148 4.7148 4.7780 4.7780 4.9686 4.9686 6.3523 6.3523 6.4915 6.4915 6.8593 6.8593 7.3071 7.3071 7.9131 7.9131 8.0106 8.0106 8.4009 8.4009 8.5083 8.5083 8.6443 8.6443 k = 0.5347 0.1756-0.2556 ( 5481 PWs) bands (ev): 2.3601 2.3601 3.3413 3.3413 3.7501 3.7501 3.8188 3.8188 3.9459 3.9459 4.0615 4.0615 4.2512 4.2512 4.3181 4.3181 4.4250 4.4250 4.5390 4.5390 4.6228 4.6228 4.7110 4.7110 4.7811 4.7811 4.9800 4.9800 6.3644 6.3644 6.4983 6.4983 6.8449 6.8449 7.3159 7.3159 7.9197 7.9197 7.9959 7.9959 8.4051 8.4051 8.5345 8.5345 8.6604 8.6604 k = 0.5328 0.1750-0.2380 ( 5478 PWs) bands (ev): 2.3423 2.3423 3.3595 3.3595 3.7496 3.7496 3.8208 3.8208 3.9527 3.9527 4.0611 4.0611 4.2368 4.2368 4.3158 4.3158 4.4251 4.4251 4.5374 4.5374 4.6265 4.6265 4.7075 4.7075 4.7835 4.7835 4.9913 4.9913 6.3786 6.3786 6.5064 6.5064 6.8283 6.8283 7.3244 7.3244 7.9272 7.9272 7.9812 7.9812 8.4112 8.4112 8.5606 8.5606 8.6775 8.6775 k = 0.5309 0.1743-0.2204 ( 5471 PWs) bands (ev): 2.3225 2.3225 3.3753 3.3753 3.7517 3.7517 3.8254 3.8254 3.9595 3.9595 4.0612 4.0612 4.2233 4.2233 4.3138 4.3138 4.4250 4.4250 4.5360 4.5360 4.6298 4.6298 4.7046 4.7046 4.7853 4.7853 5.0016 5.0016 6.3946 6.3946 6.5159 6.5159 6.8105 6.8105 7.3319 7.3319 7.9353 7.9353 7.9670 7.9670 8.4193 8.4193 8.5860 8.5860 8.6954 8.6954 k = 0.5289 0.1737-0.2028 ( 5473 PWs) bands (ev): 2.3015 2.3015 3.3870 3.3870 3.7570 3.7570 3.8331 3.8331 3.9661 3.9661 4.0617 4.0617 4.2108 4.2108 4.3124 4.3124 4.4247 4.4247 4.5348 4.5348 4.6327 4.6327 4.7021 4.7021 4.7869 4.7869 5.0101 5.0101 6.4121 6.4121 6.5266 6.5266 6.7924 6.7924 7.3381 7.3381 7.9409 7.9409 7.9564 7.9564 8.4294 8.4294 8.6098 8.6098 8.7134 8.7134 k = 0.5270 0.1731-0.1853 ( 5469 PWs) bands (ev): 2.2797 2.2797 3.3936 3.3936 3.7649 3.7649 3.8448 3.8448 3.9725 3.9725 4.0628 4.0628 4.1993 4.1993 4.3116 4.3116 4.4243 4.4243 4.5337 4.5337 4.6353 4.6353 4.7002 4.7002 4.7882 4.7882 5.0161 5.0161 6.4305 6.4305 6.5385 6.5385 6.7748 6.7748 7.3427 7.3427 7.9334 7.9334 7.9602 7.9602 8.4416 8.4416 8.6312 8.6312 8.7311 8.7311 k = 0.5251 0.1724-0.1677 ( 5468 PWs) bands (ev): 2.2577 2.2577 3.3950 3.3950 3.7743 3.7743 3.8609 3.8609 3.9787 3.9787 4.0649 4.0649 4.1889 4.1889 4.3119 4.3119 4.4237 4.4237 4.5328 4.5328 4.6376 4.6376 4.6988 4.6988 4.7894 4.7894 5.0189 5.0189 6.4492 6.4492 6.5515 6.5515 6.7585 6.7585 7.3456 7.3456 7.9206 7.9206 7.9705 7.9705 8.4556 8.4556 8.6487 8.6487 8.7480 8.7480 k = 0.5232 0.1718-0.1501 ( 5466 PWs) bands (ev): 2.2361 2.2361 3.3919 3.3919 3.7835 3.7835 3.8812 3.8812 3.9849 3.9849 4.0682 4.0682 4.1795 4.1795 4.3136 4.3136 4.4230 4.4230 4.5320 4.5320 4.6396 4.6396 4.6979 4.6979 4.7905 4.7905 5.0183 5.0183 6.4675 6.4675 6.5654 6.5654 6.7445 6.7445 7.3469 7.3469 7.9075 7.9075 7.9822 7.9822 8.4712 8.4712 8.6610 8.6610 8.7637 8.7637 k = 0.5212 0.1712-0.1325 ( 5469 PWs) bands (ev): 2.2151 2.2151 3.3852 3.3852 3.7919 3.7919 3.9037 3.9037 3.9912 3.9912 4.0731 4.0731 4.1709 4.1709 4.3172 4.3172 4.4222 4.4222 4.5314 4.5314 4.6414 4.6414 4.6973 4.6973 4.7915 4.7915 5.0138 5.0138 6.4845 6.4845 6.5802 6.5802 6.7333 6.7333 7.3467 7.3467 7.8950 7.8950 7.9945 7.9945 8.4882 8.4882 8.6669 8.6669 8.7777 8.7777 k = 0.5193 0.1705-0.1150 ( 5481 PWs) bands (ev): 2.1950 2.1950 3.3762 3.3762 3.7994 3.7994 3.9253 3.9253 3.9985 3.9985 4.0800 4.0800 4.1634 4.1634 4.3236 4.3236 4.4215 4.4215 4.5309 4.5309 4.6430 4.6430 4.6971 4.6971 4.7923 4.7923 5.0052 5.0052 6.4992 6.4992 6.5957 6.5957 6.7255 6.7255 7.3452 7.3452 7.8832 7.8832 8.0072 8.0072 8.5061 8.5061 8.6661 8.6661 8.7899 8.7899 k = 0.5174 0.1699-0.0974 ( 5477 PWs) bands (ev): 2.1763 2.1763 3.3658 3.3658 3.8061 3.8061 3.9428 3.9428 4.0071 4.0071 4.0893 4.0893 4.1567 4.1567 4.3335 4.3335 4.4207 4.4207 4.5307 4.5307 4.6444 4.6444 4.6972 4.6972 4.7930 4.7930 4.9926 4.9926 6.5111 6.5111 6.6118 6.6118 6.7216 6.7216 7.3427 7.3427 7.8722 7.8722 8.0201 8.0201 8.5244 8.5244 8.6603 8.6603 8.7997 8.7997 k = 0.5154 0.1693-0.0798 ( 5482 PWs) bands (ev): 2.1590 2.1590 3.3549 3.3549 3.8121 3.8121 3.9545 3.9545 4.0167 4.0167 4.1008 4.1008 4.1511 4.1511 4.3478 4.3478 4.4200 4.4200 4.5307 4.5307 4.6456 4.6456 4.6975 4.6975 4.7935 4.7935 4.9760 4.9760 6.5198 6.5198 6.6282 6.6282 6.7214 6.7214 7.3394 7.3394 7.8621 7.8621 8.0327 8.0327 8.5421 8.5421 8.6516 8.6516 8.8067 8.8067 k = 0.5135 0.1686-0.0622 ( 5485 PWs) bands (ev): 2.1434 2.1434 3.3440 3.3440 3.8176 3.8176 3.9614 3.9614 4.0258 4.0258 4.1130 4.1130 4.1466 4.1466 4.3670 4.3670 4.4196 4.4196 4.5310 4.5310 4.6467 4.6467 4.6980 4.6980 4.7936 4.7936 4.9558 4.9558 6.5254 6.5254 6.6445 6.6445 6.7241 6.7241 7.3357 7.3357 7.8530 7.8530 8.0450 8.0450 8.5577 8.5577 8.6430 8.6430 8.8104 8.8104 k = 0.5116 0.1680-0.0447 ( 5491 PWs) bands (ev): 2.1295 2.1295 3.3338 3.3338 3.8225 3.8225 3.9650 3.9650 4.0334 4.0334 4.1236 4.1236 4.1440 4.1440 4.3904 4.3904 4.4200 4.4200 4.5319 4.5319 4.6477 4.6477 4.6987 4.6987 4.7933 4.7933 4.9324 4.9324 6.5286 6.5286 6.6605 6.6605 6.7287 6.7287 7.3318 7.3318 7.8450 7.8450 8.0566 8.0566 8.5688 8.5688 8.6378 8.6378 8.8111 8.8111 k = 0.5096 0.1674-0.0271 ( 5489 PWs) bands (ev): 2.1176 2.1176 3.3247 3.3247 3.8268 3.8268 3.9667 3.9667 4.0392 4.0392 4.1292 4.1292 4.1451 4.1451 4.4106 4.4106 4.4273 4.4273 4.5337 4.5337 4.6485 4.6485 4.6998 4.6998 4.7920 4.7920 4.9067 4.9067 6.5301 6.5301 6.6757 6.6757 6.7339 6.7339 7.3280 7.3280 7.8382 7.8382 8.0671 8.0671 8.5726 8.5726 8.6392 8.6392 8.8094 8.8094 k = 0.5077 0.1667-0.0095 ( 5493 PWs) bands (ev): 2.1078 2.1078 3.3168 3.3168 3.8306 3.8306 3.9674 3.9674 4.0436 4.0436 4.1297 4.1297 4.1497 4.1497 4.4145 4.4145 4.4522 4.4522 4.5375 4.5375 4.6492 4.6492 4.7014 4.7014 4.7890 4.7890 4.8801 4.8801 6.5306 6.5306 6.6898 6.6898 6.7386 6.7386 7.3247 7.3247 7.8325 7.8325 8.0763 8.0763 8.5701 8.5701 8.6462 8.6462 8.8064 8.8064 k = 0.5058 0.1661 0.0081 ( 5497 PWs) bands (ev): 2.1001 2.1001 3.3105 3.3105 3.8335 3.8335 3.9675 3.9675 4.0468 4.0468 4.1286 4.1286 4.1542 4.1542 4.4149 4.4149 4.4772 4.4772 4.5452 4.5452 4.6498 4.6498 4.7041 4.7041 4.7825 4.7825 4.8558 4.8558 6.5305 6.5305 6.7024 6.7024 6.7419 6.7419 7.3219 7.3219 7.8280 7.8280 8.0838 8.0838 8.5649 8.5649 8.6551 8.6552 8.8030 8.8030 k = 0.5039 0.1655 0.0257 ( 5495 PWs) bands (ev): 2.0945 2.0945 3.3059 3.3059 3.8358 3.8358 3.9674 3.9674 4.0489 4.0489 4.1276 4.1276 4.1574 4.1574 4.4148 4.4148 4.4941 4.4941 4.5584 4.5584 4.6501 4.6501 4.7087 4.7087 4.7698 4.7698 4.8378 4.8378 6.5303 6.5303 6.7127 6.7127 6.7436 6.7436 7.3198 7.3198 7.8248 7.8248 8.0895 8.0895 8.5600 8.5600 8.6630 8.6630 8.8002 8.8002 k = 0.5019 0.1648 0.0432 ( 5490 PWs) bands (ev): 2.0911 2.0911 3.3031 3.3031 3.8372 3.8372 3.9672 3.9672 4.0502 4.0502 4.1269 4.1269 4.1593 4.1593 4.4147 4.4147 4.5021 4.5021 4.5728 4.5728 4.6503 4.6503 4.7170 4.7170 4.7514 4.7514 4.8285 4.8285 6.5301 6.5301 6.7200 6.7200 6.7438 6.7438 7.3185 7.3185 7.8229 7.8229 8.0929 8.0929 8.5566 8.5566 8.6681 8.6681 8.7983 8.7983 k = 0.5000 0.1642 0.0608 ( 5498 PWs) bands (ev): 2.0900 2.0900 3.3021 3.3021 3.8376 3.8376 3.9672 3.9672 4.0506 4.0506 4.1266 4.1266 4.1599 4.1599 4.4147 4.4147 4.5043 4.5043 4.5790 4.5790 4.6504 4.6504 4.7271 4.7271 4.7364 4.7364 4.8258 4.8258 6.5301 6.5301 6.7228 6.7228 6.7435 6.7435 7.3181 7.3181 7.8223 7.8223 8.0941 8.0941 8.5554 8.5554 8.6699 8.6699 8.7977 8.7977 k = 0.5000 0.1642 0.0608 ( 5498 PWs) bands (ev): 2.0900 2.0900 3.3021 3.3021 3.8376 3.8376 3.9672 3.9672 4.0506 4.0506 4.1266 4.1266 4.1599 4.1599 4.4147 4.4147 4.5043 4.5043 4.5790 4.5790 4.6504 4.6504 4.7271 4.7271 4.7364 4.7364 4.8258 4.8258 6.5301 6.5301 6.7228 6.7228 6.7435 6.7435 7.3181 7.3181 7.8223 7.8223 8.0941 8.0941 8.5554 8.5554 8.6699 8.6699 8.7977 8.7977 k = 0.5056 0.1472 0.0608 ( 5494 PWs) bands (ev): 2.0913 2.0913 3.3036 3.3036 3.8379 3.8379 3.9671 3.9671 4.0506 4.0506 4.1265 4.1265 4.1604 4.1604 4.4149 4.4149 4.5039 4.5039 4.5810 4.5810 4.6503 4.6503 4.7274 4.7274 4.7378 4.7378 4.8262 4.8262 6.5290 6.5290 6.7227 6.7227 6.7439 6.7439 7.3181 7.3181 7.8199 7.8199 8.0903 8.0903 8.5565 8.5565 8.6716 8.6716 8.7866 8.7866 k = 0.5111 0.1303 0.0608 ( 5496 PWs) bands (ev): 2.0951 2.0951 3.3081 3.3081 3.8386 3.8386 3.9666 3.9666 4.0505 4.0505 4.1262 4.1262 4.1621 4.1621 4.4157 4.4157 4.5030 4.5030 4.5866 4.5866 4.6502 4.6502 4.7282 4.7282 4.7419 4.7419 4.8273 4.8273 6.5257 6.5257 6.7223 6.7223 6.7450 6.7450 7.3182 7.3182 7.8129 7.8129 8.0790 8.0790 8.5593 8.5593 8.6764 8.6764 8.7590 8.7590 k = 0.5167 0.1134 0.0608 ( 5492 PWs) bands (ev): 2.1016 2.1016 3.3156 3.3156 3.8399 3.8399 3.9659 3.9659 4.0503 4.0503 4.1259 4.1259 4.1648 4.1648 4.4170 4.4170 4.5015 4.5015 4.5956 4.5956 4.6499 4.6499 4.7297 4.7297 4.7487 4.7487 4.8293 4.8293 6.5203 6.5203 6.7219 6.7219 6.7466 6.7466 7.3185 7.3185 7.8014 7.8014 8.0613 8.0613 8.5625 8.5625 8.6795 8.6795 8.7279 8.7279 k = 0.5223 0.0964 0.0608 ( 5496 PWs) bands (ev): 2.1105 2.1105 3.3260 3.3260 3.8416 3.8416 3.9648 3.9648 4.0499 4.0499 4.1258 4.1258 4.1688 4.1688 4.4189 4.4189 4.4994 4.4994 4.6074 4.6074 4.6495 4.6495 4.7322 4.7322 4.7583 4.7583 4.8323 4.8323 6.5127 6.5127 6.7213 6.7213 6.7488 6.7488 7.3188 7.3188 7.7859 7.7859 8.0383 8.0383 8.5644 8.5644 8.6593 8.6593 8.7197 8.7197 k = 0.5278 0.0795 0.0608 ( 5494 PWs) bands (ev): 2.1220 2.1220 3.3393 3.3393 3.8437 3.8437 3.9633 3.9633 4.0491 4.0491 4.1262 4.1262 4.1739 4.1739 4.4215 4.4215 4.4967 4.4967 4.6204 4.6204 4.6497 4.6497 4.7357 4.7357 4.7707 4.7707 4.8366 4.8366 6.5030 6.5030 6.7209 6.7209 6.7511 6.7511 7.3193 7.3193 7.7666 7.7666 8.0111 8.0111 8.5624 8.5624 8.6199 8.6199 8.7336 8.7336 k = 0.5334 0.0625 0.0608 ( 5480 PWs) bands (ev): 2.1360 2.1360 3.3555 3.3555 3.8463 3.8463 3.9615 3.9615 4.0477 4.0477 4.1275 4.1275 4.1803 4.1803 4.4248 4.4248 4.4937 4.4937 4.6311 4.6311 4.6530 4.6530 4.7405 4.7405 4.7860 4.7860 4.8426 4.8426 6.4912 6.4912 6.7205 6.7205 6.7534 6.7534 7.3199 7.3199 7.7441 7.7441 7.9807 7.9807 8.5461 8.5461 8.5873 8.5873 8.7536 8.7536 k = 0.5389 0.0456 0.0608 ( 5478 PWs) bands (ev): 2.1524 2.1524 3.3743 3.3743 3.8491 3.8491 3.9592 3.9592 4.0457 4.0457 4.1297 4.1297 4.1878 4.1878 4.4289 4.4289 4.4902 4.4902 4.6347 4.6347 4.6629 4.6629 4.7468 4.7468 4.8040 4.8040 4.8511 4.8511 6.4775 6.4775 6.7204 6.7204 6.7554 6.7554 7.3206 7.3206 7.7190 7.7190 7.9480 7.9480 8.5050 8.5050 8.5753 8.5753 8.7757 8.7757 k = 0.5445 0.0286 0.0608 ( 5476 PWs) bands (ev): 2.1711 2.1711 3.3958 3.3958 3.8523 3.8523 3.9567 3.9567 4.0431 4.0431 4.1331 4.1331 4.1965 4.1965 4.4338 4.4338 4.4864 4.4864 4.6336 4.6336 4.6756 4.6756 4.7549 4.7549 4.8246 4.8246 4.8632 4.8632 6.4620 6.4620 6.7206 6.7206 6.7566 6.7566 7.3213 7.3213 7.6919 7.6919 7.9134 7.9134 8.4553 8.4553 8.5690 8.5690 8.7980 8.7980 k = 0.5501 0.0117 0.0608 ( 5480 PWs) bands (ev): 2.1922 2.1922 3.4197 3.4197 3.8555 3.8555 3.9540 3.9540 4.0398 4.0398 4.1375 4.1375 4.2062 4.2062 4.4395 4.4395 4.4824 4.4824 4.6309 4.6309 4.6869 4.6869 4.7641 4.7641 4.8472 4.8472 4.8807 4.8807 6.4449 6.4449 6.7210 6.7210 6.7566 6.7566 7.3219 7.3219 7.6634 7.6634 7.8775 7.8775 8.4037 8.4037 8.5623 8.5623 8.8190 8.8190 k = 0.5556-0.0052 0.0608 ( 5478 PWs) bands (ev): 2.2156 2.2156 3.4460 3.4460 3.8588 3.8588 3.9513 3.9513 4.0361 4.0361 4.1430 4.1430 4.2168 4.2168 4.4458 4.4458 4.4787 4.4787 4.6274 4.6274 4.6959 4.6959 4.7735 4.7735 4.8711 4.8711 4.9052 4.9052 6.4266 6.4266 6.7218 6.7218 6.7550 6.7550 7.3220 7.3220 7.6345 7.6345 7.8406 7.8406 8.3518 8.3518 8.5543 8.5543 8.8376 8.8376 k = 0.5612-0.0222 0.0608 ( 5468 PWs) bands (ev): 2.2412 2.2412 3.4744 3.4744 3.8620 3.8620 3.9488 3.9488 4.0321 4.0321 4.1493 4.1493 4.2283 4.2283 4.4516 4.4516 4.4764 4.4764 4.6235 4.6235 4.7028 4.7028 4.7821 4.7821 4.8959 4.8959 4.9371 4.9371 6.4071 6.4071 6.7229 6.7229 6.7513 6.7513 7.3210 7.3210 7.6062 7.6062 7.8029 7.8029 8.3004 8.3004 8.5447 8.5447 8.8522 8.8522 k = 0.5668-0.0391 0.0608 ( 5476 PWs) bands (ev): 2.2688 2.2688 3.5048 3.5048 3.8647 3.8647 3.9469 3.9469 4.0278 4.0278 4.1563 4.1563 4.2404 4.2404 4.4542 4.4542 4.4785 4.4785 4.6194 4.6194 4.7082 4.7082 4.7892 4.7892 4.9219 4.9219 4.9755 4.9755 6.3870 6.3870 6.7240 6.7240 6.7453 6.7453 7.3179 7.3179 7.5801 7.5801 7.7645 7.7645 8.2501 8.2502 8.5335 8.5335 8.8617 8.8617 k = 0.5723-0.0561 0.0608 ( 5474 PWs) bands (ev): 2.2985 2.2985 3.5369 3.5369 3.8669 3.8669 3.9457 3.9457 4.0234 4.0234 4.1638 4.1638 4.2530 4.2530 4.4523 4.4523 4.4863 4.4863 4.6151 4.6151 4.7128 4.7128 4.7952 4.7952 4.9492 4.9492 5.0192 5.0192 6.3664 6.3664 6.7238 6.7238 6.7379 6.7379 7.3111 7.3111 7.5579 7.5579 7.7257 7.7257 8.2016 8.2016 8.5208 8.5208 8.8647 8.8647 k = 0.5779-0.0730 0.0608 ( 5476 PWs) bands (ev): 2.3300 2.3300 3.5704 3.5704 3.8683 3.8683 3.9457 3.9457 4.0191 4.0191 4.1717 4.1717 4.2659 4.2659 4.4479 4.4479 4.4979 4.4979 4.6108 4.6108 4.7168 4.7168 4.8003 4.8003 4.9775 4.9775 5.0674 5.0674 6.3459 6.3459 6.7169 6.7169 6.7340 6.7340 7.2990 7.2990 7.5417 7.5417 7.6864 7.6864 8.1551 8.1551 8.5067 8.5067 8.8607 8.8607 k = 0.5835-0.0899 0.0608 ( 5490 PWs) bands (ev): 2.3633 2.3633 3.6049 3.6049 3.8686 3.8686 3.9471 3.9471 4.0149 4.0149 4.1801 4.1801 4.2789 4.2789 4.4426 4.4426 4.5117 4.5117 4.6065 4.6065 4.7206 4.7206 4.8046 4.8046 5.0066 5.0066 5.1194 5.1194 6.3257 6.3257 6.7016 6.7016 6.7352 6.7352 7.2801 7.2801 7.5331 7.5331 7.6469 7.6469 8.1112 8.1112 8.4915 8.4915 8.8499 8.8499 k = 0.5890-0.1069 0.0608 ( 5484 PWs) bands (ev): 2.3983 2.3983 3.6402 3.6402 3.8680 3.8680 3.9501 3.9501 4.0110 4.0110 4.1887 4.1887 4.2917 4.2917 4.4371 4.4371 4.5271 4.5271 4.6027 4.6027 4.7245 4.7245 4.8087 4.8087 5.0361 5.0361 5.1748 5.1748 6.3062 6.3062 6.6811 6.6811 6.7379 6.7379 7.2544 7.2544 7.5322 7.5322 7.6072 7.6072 8.0700 8.0700 8.4754 8.4754 8.8338 8.8338 k = 0.5946-0.1238 0.0608 ( 5480 PWs) bands (ev): 2.4347 2.4347 3.6757 3.6757 3.8665 3.8665 3.9547 3.9547 4.0075 4.0075 4.1978 4.1978 4.3042 4.3042 4.4315 4.4315 4.5430 4.5430 4.5999 4.5999 4.7285 4.7285 4.8127 4.8127 5.0655 5.0655 5.2332 5.2332 6.2878 6.2878 6.6561 6.6561 6.7413 6.7413 7.2229 7.2229 7.5381 7.5381 7.5675 7.5675 8.0317 8.0317 8.4587 8.4587 8.8141 8.8141 k = 0.6001-0.1408 0.0608 ( 5478 PWs) bands (ev): 2.4725 2.4725 3.7108 3.7108 3.8643 3.8643 3.9606 3.9606 4.0045 4.0045 4.2071 4.2071 4.3162 4.3162 4.4261 4.4261 4.5575 4.5575 4.6000 4.6000 4.7328 4.7328 4.8169 4.8169 5.0946 5.0946 5.2942 5.2942 6.2708 6.2708 6.6268 6.6268 6.7453 6.7453 7.1871 7.1871 7.5270 7.5270 7.5499 7.5499 7.9966 7.9966 8.4416 8.4416 8.7923 8.7924 k = 0.6057-0.1577 0.0608 ( 5478 PWs) bands (ev): 2.5115 2.5115 3.7448 3.7448 3.8618 3.8618 3.9678 3.9678 4.0025 4.0025 4.2169 4.2169 4.3276 4.3276 4.4212 4.4212 4.5663 4.5663 4.6067 4.6067 4.7375 4.7375 4.8216 4.8216 5.1228 5.1228 5.3575 5.3575 6.2557 6.2557 6.5934 6.5934 6.7496 6.7496 7.1484 7.1484 7.4874 7.4874 7.5647 7.5647 7.9646 7.9646 8.4244 8.4244 8.7692 8.7692 k = 0.6113-0.1747 0.0608 ( 5480 PWs) bands (ev): 2.5514 2.5514 3.7766 3.7766 3.8596 3.8596 3.9755 3.9755 4.0019 4.0019 4.2271 4.2271 4.3382 4.3382 4.4170 4.4170 4.5678 4.5678 4.6214 4.6214 4.7427 4.7427 4.8272 4.8272 5.1500 5.1500 5.4228 5.4228 6.2428 6.2428 6.5559 6.5559 6.7543 6.7543 7.1080 7.1080 7.4478 7.4478 7.5821 7.5821 7.9358 7.9358 8.4071 8.4071 8.7440 8.7441 k = 0.6168-0.1916 0.0608 ( 5486 PWs) bands (ev): 2.5921 2.5921 3.8043 3.8043 3.8591 3.8591 3.9827 3.9827 4.0041 4.0041 4.2377 4.2377 4.3478 4.3478 4.4138 4.4138 4.5656 4.5656 4.6401 4.6401 4.7486 4.7486 4.8342 4.8342 5.1757 5.1757 5.4899 5.4899 6.2323 6.2323 6.5145 6.5145 6.7594 6.7594 7.0669 7.0669 7.4085 7.4085 7.6009 7.6009 7.9102 7.9102 8.3900 8.3900 8.7151 8.7151 k = 0.6224-0.2085 0.0608 ( 5480 PWs) bands (ev): 2.6334 2.6334 3.8236 3.8236 3.8639 3.8639 3.9880 3.9880 4.0108 4.0108 4.2487 4.2487 4.3562 4.3562 4.4122 4.4122 4.5620 4.5620 4.6597 4.6597 4.7549 4.7549 4.8434 4.8434 5.1996 5.1996 5.5585 5.5585 6.2245 6.2245 6.4695 6.4695 6.7649 6.7649 7.0257 7.0257 7.3697 7.3697 7.6200 7.6200 7.8879 7.8879 8.3731 8.3731 8.6816 8.6816 k = 0.6280-0.2255 0.0608 ( 5470 PWs) bands (ev): 2.6750 2.6750 3.8307 3.8307 3.8771 3.8771 3.9921 3.9921 4.0214 4.0214 4.2599 4.2599 4.3632 4.3632 4.4126 4.4126 4.5578 4.5578 4.6787 4.6787 4.7616 4.7616 4.8556 4.8556 5.2215 5.2215 5.6283 5.6283 6.2196 6.2196 6.4211 6.4211 6.7707 6.7707 6.9849 6.9849 7.3314 7.3314 7.6382 7.6382 7.8691 7.8691 8.3564 8.3564 8.6445 8.6445 k = 0.6335-0.2424 0.0608 ( 5470 PWs) bands (ev): 2.7166 2.7166 3.8308 3.8308 3.8930 3.8930 3.9968 3.9968 4.0344 4.0344 4.2710 4.2710 4.3689 4.3689 4.4154 4.4154 4.5536 4.5536 4.6963 4.6963 4.7683 4.7683 4.8718 4.8718 5.2411 5.2411 5.6990 5.6990 6.2174 6.2174 6.3695 6.3695 6.7768 6.7768 6.9451 6.9451 7.2940 7.2940 7.6545 7.6545 7.8540 7.8540 8.3401 8.3401 8.6052 8.6052 k = 0.6391-0.2594 0.0608 ( 5470 PWs) bands (ev): 2.7580 2.7580 3.8286 3.8286 3.9066 3.9066 4.0033 4.0033 4.0487 4.0487 4.2813 4.2813 4.3737 4.3737 4.4205 4.4205 4.5495 4.5495 4.7121 4.7121 4.7745 4.7745 4.8924 4.8924 5.2586 5.2586 5.7702 5.7702 6.2179 6.2179 6.3153 6.3153 6.7833 6.7833 6.9064 6.9064 7.2575 7.2575 7.6678 7.6678 7.8429 7.8429 8.3241 8.3241 8.5647 8.5647 k = 0.6447-0.2763 0.0608 ( 5468 PWs) bands (ev): 2.7989 2.7989 3.8257 3.8257 3.9166 3.9166 4.0117 4.0117 4.0636 4.0636 4.2902 4.2902 4.3787 4.3787 4.4275 4.4275 4.5458 4.5458 4.7264 4.7264 4.7802 4.7802 4.9174 4.9174 5.2738 5.2738 5.8417 5.8417 6.2203 6.2203 6.2591 6.2591 6.7902 6.7902 6.8692 6.8692 7.2222 7.2222 7.6774 7.6774 7.8360 7.8360 8.3084 8.3084 8.5236 8.5236 k = 0.6502-0.2933 0.0608 ( 5470 PWs) bands (ev): 2.8389 2.8389 3.8225 3.8225 3.9234 3.9234 4.0215 4.0215 4.0791 4.0791 4.2971 4.2971 4.3843 4.3843 4.4357 4.4357 4.5426 4.5426 4.7392 4.7392 4.7854 4.7854 4.9464 4.9464 5.2870 5.2870 5.9130 5.9130 6.1972 6.1972 6.2284 6.2284 6.7973 6.7973 6.8338 6.8338 7.1883 7.1883 7.6827 7.6827 7.8330 7.8330 8.2928 8.2928 8.4827 8.4827 k = 0.6558-0.3102 0.0608 ( 5468 PWs) bands (ev): 2.8779 2.8779 3.8194 3.8194 3.9278 3.9278 4.0318 4.0318 4.0951 4.0951 4.3018 4.3018 4.3909 4.3909 4.4446 4.4446 4.5401 4.5401 4.7510 4.7510 4.7905 4.7905 4.9787 4.9787 5.2984 5.2984 5.9835 5.9835 6.1378 6.1378 6.2341 6.2341 6.7961 6.7961 6.8090 6.8090 7.1561 7.1561 7.6844 7.6844 7.8330 7.8330 8.2774 8.2774 8.4424 8.4424 k = 0.6613-0.3271 0.0608 ( 5470 PWs) bands (ev): 2.9155 2.9155 3.8164 3.8164 3.9306 3.9306 4.0417 4.0417 4.1119 4.1119 4.3046 4.3046 4.3979 4.3979 4.4537 4.4537 4.5388 4.5388 4.7616 4.7616 4.7960 4.7960 5.0135 5.0135 5.3084 5.3084 6.0475 6.0475 6.0817 6.0817 6.2415 6.2415 6.7659 6.7659 6.8158 6.8158 7.1259 7.1259 7.6832 7.6832 7.8346 7.8346 8.2618 8.2618 8.4033 8.4033 k = 0.6669-0.3441 0.0608 ( 5462 PWs) bands (ev): 2.9514 2.9514 3.8136 3.8136 3.9325 3.9325 4.0506 4.0506 4.1298 4.1298 4.3060 4.3060 4.4049 4.4049 4.4625 4.4625 4.5387 4.5387 4.7709 4.7709 4.8023 4.8023 5.0500 5.0500 5.3178 5.3178 6.0082 6.0082 6.1263 6.1263 6.2489 6.2489 6.7355 6.7355 6.8254 6.8254 7.0980 7.0980 7.6803 7.6803 7.8365 7.8365 8.2457 8.2457 8.3662 8.3662 k = 0.6725-0.3610 0.0608 ( 5472 PWs) bands (ev): 2.9853 2.9853 3.8109 3.8109 3.9337 3.9337 4.0580 4.0580 4.1486 4.1486 4.3066 4.3066 4.4115 4.4115 4.4706 4.4706 4.5402 4.5402 4.7787 4.7787 4.8097 4.8097 5.0873 5.0873 5.3272 5.3272 5.9442 5.9442 6.1932 6.1932 6.2556 6.2556 6.7066 6.7066 6.8362 6.8362 7.0727 7.0727 7.6765 7.6765 7.8376 7.8376 8.2282 8.2282 8.3320 8.3320 k = 0.6780-0.3780 0.0608 ( 5464 PWs) bands (ev): 3.0170 3.0170 3.8086 3.8086 3.9347 3.9347 4.0641 4.0641 4.1681 4.1681 4.3069 4.3069 4.4172 4.4172 4.4780 4.4780 4.5431 4.5431 4.7852 4.7852 4.8182 4.8182 5.1241 5.1241 5.3379 5.3379 5.8789 5.8789 6.2561 6.2561 6.2634 6.2634 6.6796 6.6796 6.8479 6.8479 7.0508 7.0508 7.6725 7.6725 7.8371 7.8371 8.2083 8.2083 8.3022 8.3022 k = 0.6836-0.3949 0.0608 ( 5460 PWs) bands (ev): 3.0462 3.0462 3.8065 3.8065 3.9354 3.9354 4.0688 4.0688 4.1877 4.1877 4.3074 4.3074 4.4221 4.4221 4.4850 4.4850 4.5472 4.5472 4.7910 4.7910 4.8273 4.8273 5.1585 5.1585 5.3517 5.3517 5.8130 5.8130 6.2624 6.2624 6.3234 6.3234 6.6544 6.6544 6.8598 6.8598 7.0331 7.0331 7.6686 7.6686 7.8346 7.8346 8.1849 8.1849 8.2779 8.2779 k = 0.6892-0.4119 0.0608 ( 5464 PWs) bands (ev): 3.0728 3.0728 3.8048 3.8048 3.9361 3.9361 4.0724 4.0724 4.2066 4.2066 4.3084 4.3084 4.4258 4.4258 4.4922 4.4922 4.5522 4.5522 4.7967 4.7967 4.8363 4.8363 5.1881 5.1881 5.3705 5.3705 5.7471 5.7471 6.2620 6.2620 6.3848 6.3848 6.6312 6.6312 6.8703 6.8703 7.0214 7.0214 7.6649 7.6649 7.8301 7.8301 8.1580 8.1580 8.2594 8.2594 k = 0.6947-0.4288 0.0608 ( 5456 PWs) bands (ev): 3.0966 3.0966 3.8033 3.8033 3.9367 3.9367 4.0750 4.0750 4.2237 4.2237 4.3102 4.3102 4.4286 4.4286 4.5003 4.5003 4.5577 4.5577 4.8030 4.8030 4.8448 4.8448 5.2107 5.2107 5.3964 5.3964 5.6815 5.6815 6.2582 6.2582 6.4434 6.4434 6.6101 6.6101 6.8771 6.8771 7.0181 7.0181 7.6614 7.6614 7.8236 7.8236 8.1286 8.1286 8.2459 8.2459 k = 0.7003-0.4457 0.0608 ( 5450 PWs) bands (ev): 3.1174 3.1174 3.8022 3.8022 3.9373 3.9373 4.0770 4.0770 4.2380 4.2380 4.3132 4.3132 4.4306 4.4306 4.5096 4.5096 4.5635 4.5635 4.8103 4.8103 4.8525 4.8525 5.2254 5.2254 5.4292 5.4292 5.6173 5.6173 6.2513 6.2513 6.4981 6.4981 6.5921 6.5921 6.8780 6.8780 7.0250 7.0250 7.6580 7.6580 7.8152 7.8152 8.0982 8.0982 8.2359 8.2359 k = 0.7059-0.4627 0.0608 ( 5442 PWs) bands (ev): 3.1354 3.1354 3.8014 3.8014 3.9379 3.9379 4.0784 4.0784 4.2489 4.2489 4.3172 4.3172 4.4318 4.4318 4.5198 4.5198 4.5699 4.5699 4.8193 4.8193 4.8594 4.8594 5.2331 5.2331 5.4641 5.4641 5.5584 5.5584 6.2413 6.2413 6.5417 6.5417 6.5841 6.5841 6.8728 6.8728 7.0417 7.0417 7.6546 7.6546 7.8052 7.8052 8.0677 8.0677 8.2287 8.2287 k = 0.7114-0.4796 0.0608 ( 5454 PWs) bands (ev): 3.1502 3.1502 3.8010 3.8010 3.9384 3.9384 4.0793 4.0793 4.2564 4.2564 4.3214 4.3214 4.4326 4.4326 4.5303 4.5303 4.5769 4.5769 4.8305 4.8305 4.8653 4.8653 5.2351 5.2351 5.4652 5.4652 5.5393 5.5393 6.2288 6.2288 6.5460 6.5460 6.6144 6.6144 6.8634 6.8634 7.0659 7.0659 7.6508 7.6508 7.7939 7.7939 8.0380 8.0380 8.2235 8.2235 k = 0.7170-0.4966 0.0608 ( 5458 PWs) bands (ev): 3.1621 3.1621 3.8009 3.8009 3.9389 3.9389 4.0799 4.0799 4.2612 4.2612 4.3250 4.3250 4.4332 4.4332 4.5398 4.5398 4.5850 4.5850 4.8442 4.8442 4.8706 4.8706 5.2326 5.2326 5.4133 5.4133 5.5781 5.5781 6.2143 6.2143 6.5345 6.5345 6.6595 6.6595 6.8515 6.8515 7.0950 7.0950 7.6464 7.6464 7.7816 7.7816 8.0094 8.0094 8.2198 8.2198 k = 0.7225-0.5135 0.0608 ( 5458 PWs) bands (ev): 3.1709 3.1709 3.8012 3.8012 3.9392 3.9392 4.0803 4.0803 4.2643 4.2643 4.3271 4.3271 4.4335 4.4335 4.5475 4.5475 4.5941 4.5941 4.8596 4.8596 4.8763 4.8763 5.2265 5.2265 5.3553 5.3553 5.6276 5.6276 6.1983 6.1983 6.5226 6.5226 6.7041 6.7041 6.8384 6.8384 7.1273 7.1273 7.6412 7.6412 7.7685 7.7685 7.9823 7.9823 8.2166 8.2166 k = 0.7281-0.5305 0.0608 ( 5456 PWs) bands (ev): 3.1766 3.1766 3.8019 3.8019 3.9394 3.9394 4.0805 4.0805 4.2662 4.2662 4.3275 4.3275 4.4335 4.4335 4.5531 4.5531 4.6034 4.6034 4.8711 4.8711 4.8883 4.8883 5.2170 5.2170 5.2989 5.2989 5.6801 5.6801 6.1814 6.1814 6.5120 6.5120 6.7465 6.7465 6.8249 6.8249 7.1612 7.1612 7.6349 7.6349 7.7547 7.7547 7.9571 7.9571 8.2088 8.2089 k = 0.7337-0.5474 0.0608 ( 5458 PWs) bands (ev): 3.1793 3.1793 3.8029 3.8029 3.9394 3.9394 4.0804 4.0804 4.2672 4.2672 4.3261 4.3261 4.4332 4.4332 4.5569 4.5569 4.6117 4.6117 4.8752 4.8752 4.9085 4.9085 5.2044 5.2044 5.2469 5.2469 5.7340 5.7340 6.1641 6.1641 6.5030 6.5030 6.7860 6.7860 6.8123 6.8123 7.1957 7.1957 7.6275 7.6275 7.7404 7.7404 7.9339 7.9339 8.1915 8.1915 k = 0.7392-0.5643 0.0608 ( 5456 PWs) bands (ev): 3.1789 3.1789 3.8044 3.8044 3.9391 3.9391 4.0802 4.0802 4.2676 4.2676 4.3230 4.3230 4.4325 4.4325 4.5595 4.5595 4.6180 4.6180 4.8769 4.8769 4.9297 4.9297 5.1884 5.1884 5.2029 5.2029 5.7888 5.7888 6.1468 6.1468 6.4956 6.4956 6.7958 6.7958 6.8276 6.8276 7.2299 7.2299 7.6191 7.6191 7.7255 7.7255 7.9129 7.9129 8.1731 8.1731 k = 0.2608-0.7941 0.4123 ( 5456 PWs) bands (ev): 3.1789 3.1789 3.8044 3.8044 3.9391 3.9391 4.0802 4.0802 4.2676 4.2676 4.3230 4.3230 4.4325 4.4325 4.5595 4.5595 4.6180 4.6180 4.8769 4.8769 4.9297 4.9297 5.1884 5.1884 5.2029 5.2029 5.7888 5.7888 6.1468 6.1468 6.4956 6.4956 6.7958 6.7958 6.8276 6.8276 7.2299 7.2299 7.6191 7.6191 7.7255 7.7255 7.9129 7.9129 8.1731 8.1731 k = 0.2551-0.7769 0.4123 ( 5454 PWs) bands (ev): 3.1754 3.1754 3.8063 3.8063 3.9386 3.9386 4.0797 4.0797 4.2673 4.2673 4.3185 4.3185 4.4311 4.4311 4.5611 4.5611 4.6221 4.6221 4.8774 4.8774 4.9452 4.9452 5.1644 5.1644 5.1765 5.1765 5.8450 5.8450 6.1295 6.1295 6.4899 6.4899 6.7837 6.7837 6.8644 6.8644 7.2638 7.2638 7.6095 7.6095 7.7099 7.7099 7.8940 7.8940 8.1551 8.1551 k = 0.2494-0.7596 0.4123 ( 5452 PWs) bands (ev): 3.1688 3.1688 3.8086 3.8086 3.9378 3.9378 4.0787 4.0787 4.2661 4.2661 4.3129 4.3129 4.4290 4.4290 4.5619 4.5619 4.6236 4.6236 4.8769 4.8769 4.9469 4.9469 5.1422 5.1422 5.1667 5.1667 5.9013 5.9013 6.1129 6.1129 6.4860 6.4860 6.7720 6.7720 6.9003 6.9003 7.2961 7.2961 7.5992 7.5992 7.6936 7.6936 7.8777 7.8777 8.1378 8.1378 k = 0.2438-0.7423 0.4123 ( 5452 PWs) bands (ev): 3.1589 3.1589 3.8112 3.8112 3.9365 3.9365 4.0771 4.0771 4.2635 4.2635 4.3069 4.3069 4.4262 4.4262 4.5621 4.5621 4.6226 4.6226 4.8750 4.8750 4.9324 4.9324 5.1200 5.1200 5.1782 5.1782 5.9574 5.9574 6.0970 6.0970 6.4838 6.4838 6.7616 6.7616 6.9350 6.9350 7.3263 7.3263 7.5885 7.5885 7.6769 7.6769 7.8643 7.8643 8.1209 8.1209 k = 0.2381-0.7251 0.4123 ( 5456 PWs) bands (ev): 3.1458 3.1458 3.8142 3.8142 3.9348 3.9348 4.0747 4.0747 4.2590 4.2590 4.3011 4.3011 4.4225 4.4225 4.5616 4.5616 4.6194 4.6194 4.8709 4.8709 4.9093 4.9093 5.0948 5.0948 5.2075 5.2075 6.0124 6.0124 6.0825 6.0825 6.4834 6.4834 6.7530 6.7530 6.9687 6.9687 7.3539 7.3539 7.5776 7.5776 7.6597 7.6597 7.8537 7.8537 8.1039 8.1039 k = 0.2324-0.7078 0.4123 ( 5452 PWs) bands (ev): 3.1296 3.1296 3.8175 3.8175 3.9324 3.9324 4.0712 4.0712 4.2519 4.2519 4.2962 4.2962 4.4180 4.4180 4.5602 4.5602 4.6143 4.6143 4.8611 4.8611 4.8885 4.8885 5.0677 5.0677 5.2467 5.2467 6.0545 6.0545 6.0810 6.0810 6.4848 6.4848 6.7465 6.7465 7.0015 7.0015 7.3788 7.3788 7.5668 7.5668 7.6421 7.6421 7.8461 7.8461 8.0864 8.0864 k = 0.2268-0.6905 0.4123 ( 5452 PWs) bands (ev): 3.1101 3.1101 3.8211 3.8211 3.9293 3.9293 4.0664 4.0664 4.2421 4.2421 4.2924 4.2924 4.4128 4.4128 4.5577 4.5577 4.6079 4.6079 4.8421 4.8421 4.8773 4.8773 5.0395 5.0395 5.2912 5.2912 6.0479 6.0479 6.1282 6.1282 6.4878 6.4878 6.7427 6.7427 7.0335 7.0335 7.4008 7.4008 7.5563 7.5563 7.6244 7.6244 7.8414 7.8414 8.0680 8.0680 k = 0.2211-0.6733 0.4123 ( 5448 PWs) bands (ev): 3.0875 3.0875 3.8248 3.8248 3.9252 3.9252 4.0598 4.0598 4.2297 4.2297 4.2894 4.2894 4.4071 4.4071 4.5535 4.5535 4.6014 4.6014 4.8209 4.8209 4.8706 4.8706 5.0108 5.0108 5.3387 5.3387 6.0342 6.0342 6.1819 6.1819 6.4924 6.4924 6.7417 6.7417 7.0645 7.0645 7.4198 7.4198 7.5463 7.5463 7.6067 7.6067 7.8395 7.8395 8.0485 8.0485 k = 0.2154-0.6560 0.4123 ( 5446 PWs) bands (ev): 3.0616 3.0616 3.8285 3.8285 3.9196 3.9196 4.0515 4.0515 4.2154 4.2154 4.2866 4.2866 4.4013 4.4013 4.5471 4.5471 4.5959 4.5959 4.8020 4.8020 4.8644 4.8644 4.9822 4.9822 5.3879 5.3879 6.0201 6.0201 6.2353 6.2353 6.4985 6.4985 6.7440 6.7440 7.0946 7.0946 7.4361 7.4361 7.5368 7.5368 7.5894 7.5894 7.8403 7.8403 8.0276 8.0276 k = 0.2097-0.6387 0.4123 ( 5446 PWs) bands (ev): 3.0327 3.0327 3.8320 3.8320 3.9122 3.9122 4.0415 4.0415 4.1997 4.1997 4.2838 4.2838 4.3959 4.3959 4.5387 4.5387 4.5920 4.5920 4.7861 4.7861 4.8577 4.8577 4.9543 4.9543 5.4381 5.4381 6.0057 6.0057 6.2880 6.2880 6.5060 6.5060 6.7498 6.7498 7.1235 7.1235 7.4498 7.4498 7.5277 7.5277 7.5730 7.5730 7.8436 7.8436 8.0054 8.0054 k = 0.2041-0.6215 0.4123 ( 5444 PWs) bands (ev): 3.0007 3.0007 3.8347 3.8347 3.9023 3.9023 4.0303 4.0303 4.1829 4.1829 4.2808 4.2808 4.3913 4.3913 4.5286 4.5286 4.5898 4.5898 4.7729 4.7729 4.8500 4.8500 4.9276 4.9276 5.4888 5.4888 5.9913 5.9913 6.3397 6.3397 6.5148 6.5148 6.7593 6.7593 7.1507 7.1507 7.4611 7.4611 7.5188 7.5188 7.5582 7.5582 7.8491 7.8491 7.9819 7.9819 k = 0.1984-0.6042 0.4123 ( 5444 PWs) bands (ev): 2.9658 2.9658 3.8352 3.8352 3.8904 3.8904 4.0189 4.0189 4.1653 4.1653 4.2775 4.2775 4.3878 4.3878 4.5179 4.5179 4.5888 4.5888 4.7619 4.7619 4.8413 4.8413 4.9024 4.9024 5.5397 5.5397 5.9769 5.9769 6.3900 6.3900 6.5247 6.5247 6.7726 6.7726 7.1756 7.1756 7.4701 7.4701 7.5097 7.5097 7.5459 7.5459 7.8564 7.8564 7.9574 7.9574 k = 0.1927-0.5870 0.4123 ( 5444 PWs) bands (ev): 2.9283 2.9283 3.8296 3.8296 3.8791 3.8791 4.0083 4.0083 4.1472 4.1472 4.2740 4.2740 4.3857 4.3857 4.5071 4.5071 4.5888 4.5888 4.7528 4.7528 4.8312 4.8312 4.8792 4.8792 5.5907 5.5907 5.9626 5.9626 6.4387 6.4387 6.5355 6.5355 6.7896 6.7896 7.1976 7.1976 7.4768 7.4768 7.5004 7.5004 7.5373 7.5373 7.8652 7.8652 7.9324 7.9324 k = 0.1871-0.5697 0.4123 ( 5446 PWs) bands (ev): 2.8882 2.8882 3.8124 3.8124 3.8733 3.8733 3.9992 3.9992 4.1288 4.1288 4.2706 4.2706 4.3849 4.3849 4.4965 4.4965 4.5894 4.5894 4.7448 4.7448 4.8196 4.8196 4.8584 4.8584 5.6415 5.6415 5.9486 5.9486 6.4856 6.4856 6.5473 6.5473 6.8102 6.8102 7.2156 7.2156 7.4784 7.4784 7.4940 7.4940 7.5326 7.5326 7.8746 7.8746 7.9082 7.9082 k = 0.1814-0.5524 0.4123 ( 5454 PWs) bands (ev): 2.8458 2.8458 3.7835 3.7835 3.8731 3.8731 3.9917 3.9917 4.1105 4.1105 4.2670 4.2670 4.3853 4.3853 4.4864 4.4864 4.5904 4.5904 4.7378 4.7378 4.8060 4.8060 4.8403 4.8403 5.6920 5.6920 5.9351 5.9351 6.5294 6.5294 6.5604 6.5604 6.8343 6.8343 7.2289 7.2289 7.4715 7.4715 7.4949 7.4949 7.5316 7.5316 7.8751 7.8751 7.8948 7.8948 k = 0.1757-0.5352 0.4123 ( 5460 PWs) bands (ev): 2.8014 2.8014 3.7465 3.7465 3.8756 3.8756 3.9858 3.9858 4.0928 4.0928 4.2633 4.2633 4.3867 4.3867 4.4769 4.4769 4.5917 4.5917 4.7313 4.7313 4.7905 4.7905 4.8251 4.8251 5.7420 5.7420 5.9222 5.9222 6.5623 6.5623 6.5824 6.5824 6.8613 6.8613 7.2368 7.2368 7.4616 7.4616 7.4987 7.4987 7.5339 7.5339 7.8557 7.8557 7.9038 7.9038 k = 0.1701-0.5179 0.4123 ( 5462 PWs) bands (ev): 2.7553 2.7553 3.7038 3.7038 3.8789 3.8789 3.9808 3.9808 4.0760 4.0760 4.2594 4.2594 4.3888 4.3888 4.4680 4.4680 4.5932 4.5932 4.7250 4.7250 4.7735 4.7735 4.8124 4.8124 5.7911 5.7911 5.9107 5.9107 6.5773 6.5773 6.6196 6.6196 6.8908 6.8908 7.2391 7.2391 7.4514 7.4514 7.5031 7.5031 7.5390 7.5390 7.8358 7.8358 7.9171 7.9171 k = 0.1644-0.5006 0.4123 ( 5464 PWs) bands (ev): 2.7078 2.7078 3.6569 3.6569 3.8825 3.8825 3.9764 3.9764 4.0606 4.0606 4.2549 4.2549 4.3915 4.3915 4.4600 4.4600 4.5949 4.5949 4.7183 4.7183 4.7560 4.7560 4.8017 4.8017 5.8375 5.8375 5.9023 5.9023 6.5879 6.5879 6.6576 6.6576 6.9221 6.9221 7.2361 7.2361 7.4411 7.4411 7.5079 7.5079 7.5462 7.5462 7.8192 7.8192 7.9316 7.9316 k = 0.1587-0.4834 0.4123 ( 5462 PWs) bands (ev): 2.6593 2.6593 3.6067 3.6067 3.8859 3.8859 3.9719 3.9719 4.0471 4.0471 4.2497 4.2497 4.3944 4.3944 4.4530 4.4530 4.5965 4.5965 4.7100 4.7100 4.7395 4.7395 4.7926 4.7926 5.8678 5.8678 5.9103 5.9103 6.5963 6.5963 6.6933 6.6933 6.9545 6.9545 7.2289 7.2289 7.4304 7.4304 7.5138 7.5138 7.5549 7.5549 7.8073 7.8073 7.9470 7.9470 k = 0.1531-0.4661 0.4123 ( 5458 PWs) bands (ev): 2.6099 2.6099 3.5541 3.5541 3.8890 3.8890 3.9668 3.9668 4.0361 4.0361 4.2436 4.2436 4.3973 4.3973 4.4471 4.4471 4.5982 4.5982 4.6978 4.6978 4.7266 4.7266 4.7847 4.7847 5.8676 5.8676 5.9492 5.9492 6.6021 6.6021 6.7258 6.7258 6.9873 6.9873 7.2188 7.2188 7.4191 7.4191 7.5215 7.5215 7.5642 7.5642 7.8009 7.8009 7.9632 7.9632 k = 0.1474-0.4488 0.4123 ( 5460 PWs) bands (ev): 2.5600 2.5600 3.4998 3.4998 3.8914 3.8914 3.9606 3.9606 4.0279 4.0279 4.2364 4.2364 4.3999 4.3999 4.4426 4.4426 4.5995 4.5995 4.6811 4.6811 4.7184 4.7184 4.7780 4.7780 5.8603 5.8603 5.9954 5.9954 6.6048 6.6048 6.7543 6.7543 7.0200 7.0200 7.2071 7.2071 7.4069 7.4069 7.5319 7.5319 7.5738 7.5738 7.8003 7.8003 7.9798 7.9798 k = 0.1417-0.4316 0.4123 ( 5458 PWs) bands (ev): 2.5099 2.5099 3.4444 3.4444 3.8931 3.8931 3.9534 3.9534 4.0225 4.0225 4.2281 4.2281 4.4017 4.4017 4.4396 4.4396 4.6003 4.6003 4.6620 4.6620 4.7129 4.7129 4.7723 4.7723 5.8524 5.8524 6.0421 6.0421 6.6036 6.6036 6.7779 6.7779 7.0526 7.0526 7.1950 7.1950 7.3943 7.3943 7.5459 7.5459 7.5838 7.5838 7.8050 7.8050 7.9964 7.9964 k = 0.1361-0.4143 0.4123 ( 5458 PWs) bands (ev): 2.4599 2.4599 3.3884 3.3884 3.8937 3.8937 3.9455 3.9455 4.0197 4.0197 4.2186 4.2186 4.4022 4.4022 4.4383 4.4383 4.5997 4.5997 4.6432 4.6432 4.7089 4.7089 4.7675 4.7675 5.8447 5.8447 6.0883 6.0883 6.5981 6.5981 6.7953 6.7953 7.0851 7.0851 7.1838 7.1838 7.3815 7.3815 7.5643 7.5643 7.5944 7.5944 7.8141 7.8141 8.0110 8.0110 k = 0.1304-0.3971 0.4123 ( 5458 PWs) bands (ev): 2.4102 2.4102 3.3321 3.3321 3.8931 3.8931 3.9375 3.9375 4.0187 4.0187 4.2081 4.2081 4.4012 4.4012 4.4388 4.4388 4.5954 4.5954 4.6279 4.6279 4.7057 4.7057 4.7634 4.7634 5.8374 5.8374 6.1332 6.1332 6.5879 6.5879 6.8057 6.8057 7.1180 7.1180 7.1743 7.1743 7.3693 7.3693 7.5869 7.5869 7.6064 7.6064 7.8268 7.8268 8.0195 8.0195 k = 0.1247-0.3798 0.4123 ( 5456 PWs) bands (ev): 2.3611 2.3611 3.2761 3.2761 3.8910 3.8910 3.9301 3.9301 4.0191 4.0191 4.1966 4.1966 4.3986 4.3986 4.4408 4.4408 4.5843 4.5843 4.6199 4.6199 4.7031 4.7031 4.7601 4.7601 5.8304 5.8304 6.1763 6.1763 6.5734 6.5734 6.8087 6.8087 7.1501 7.1501 7.1690 7.1690 7.3582 7.3582 7.6107 7.6107 7.6232 7.6232 7.8419 7.8419 8.0230 8.0230 k = 0.1190-0.3625 0.4123 ( 5456 PWs) bands (ev): 2.3128 2.3128 3.2206 3.2206 3.8871 3.8871 3.9239 3.9239 4.0203 4.0203 4.1844 4.1844 4.3942 4.3942 4.4436 4.4436 4.5689 4.5689 4.6174 4.6174 4.7011 4.7011 4.7572 4.7572 5.8237 5.8237 6.2168 6.2168 6.5551 6.5551 6.8047 6.8047 7.1581 7.1581 7.1917 7.1917 7.3487 7.3487 7.6288 7.6288 7.6513 7.6513 7.8588 7.8588 8.0257 8.0257 k = 0.1134-0.3453 0.4123 ( 5456 PWs) bands (ev): 2.2655 2.2655 3.1660 3.1660 3.8815 3.8815 3.9189 3.9189 4.0221 4.0221 4.1717 4.1717 4.3879 4.3879 4.4468 4.4468 4.5534 4.5534 4.6169 4.6169 4.6996 4.6996 4.7549 4.7549 5.8171 5.8171 6.2533 6.2533 6.5348 6.5348 6.7946 6.7946 7.1555 7.1555 7.2289 7.2289 7.3412 7.3412 7.6454 7.6454 7.6855 7.6855 7.8767 7.8767 8.0291 8.0291 k = 0.1077-0.3280 0.4123 ( 5462 PWs) bands (ev): 2.2194 2.2194 3.1126 3.1126 3.8746 3.8746 3.9150 3.9150 4.0240 4.0240 4.1586 4.1586 4.3795 4.3795 4.4502 4.4502 4.5396 4.5396 4.6169 4.6169 4.6985 4.6985 4.7530 4.7530 5.8105 5.8105 6.2837 6.2837 6.5149 6.5149 6.7795 6.7795 7.1539 7.1539 7.2684 7.2684 7.3360 7.3360 7.6635 7.6635 7.7221 7.7221 7.8953 7.8953 8.0332 8.0332 k = 0.1020-0.3107 0.4123 ( 5468 PWs) bands (ev): 2.1747 2.1747 3.0606 3.0606 3.8669 3.8669 3.9116 3.9116 4.0257 4.0257 4.1456 4.1456 4.3689 4.3689 4.4534 4.4534 4.5287 4.5287 4.6172 4.6172 4.6979 4.6979 4.7515 4.7515 5.8037 5.8037 6.3042 6.3042 6.5000 6.5000 6.7608 6.7608 7.1536 7.1536 7.3093 7.3093 7.3333 7.3333 7.6833 7.6833 7.7594 7.7594 7.9142 7.9142 8.0380 8.0380 k = 0.0964-0.2935 0.4123 ( 5464 PWs) bands (ev): 2.1315 2.1315 3.0102 3.0102 3.8588 3.8588 3.9085 3.9085 4.0270 4.0270 4.1329 4.1329 4.3563 4.3563 4.4564 4.4564 4.5209 4.5209 4.6173 4.6173 4.6976 4.6976 4.7503 4.7503 5.7967 5.7967 6.3102 6.3102 6.4949 6.4949 6.7398 6.7398 7.1545 7.1545 7.3319 7.3319 7.3522 7.3522 7.7049 7.7049 7.7963 7.7963 7.9330 7.9330 8.0431 8.0431 k = 0.0907-0.2762 0.4123 ( 5464 PWs) bands (ev): 2.0901 2.0901 2.9617 2.9617 3.8506 3.8506 3.9056 3.9056 4.0274 4.0274 4.1210 4.1210 4.3420 4.3420 4.4590 4.4590 4.5160 4.5160 4.6174 4.6174 4.6976 4.6976 4.7495 4.7495 5.7894 5.7894 6.3005 6.3005 6.5017 6.5017 6.7175 6.7175 7.1563 7.1563 7.3338 7.3338 7.3945 7.3945 7.7284 7.7284 7.8319 7.8319 7.9518 7.9518 8.0485 8.0485 k = 0.0850-0.2590 0.4123 ( 5470 PWs) bands (ev): 2.0506 2.0506 2.9153 2.9153 3.8424 3.8424 3.9025 3.9025 4.0266 4.0266 4.1101 4.1101 4.3268 4.3268 4.4612 4.4612 4.5136 4.5136 4.6173 4.6173 4.6979 4.6979 4.7489 4.7489 5.7818 5.7818 6.2792 6.2792 6.5167 6.5167 6.6948 6.6948 7.1590 7.1590 7.3375 7.3375 7.4371 7.4371 7.7535 7.7535 7.8654 7.8654 7.9701 7.9701 8.0540 8.0540 k = 0.0794-0.2417 0.4123 ( 5462 PWs) bands (ev): 2.0130 2.0130 2.8712 2.8712 3.8344 3.8344 3.8994 3.8994 4.0243 4.0243 4.1006 4.1006 4.3111 4.3111 4.4630 4.4630 4.5131 4.5131 4.6170 4.6170 4.6985 4.6985 4.7486 4.7486 5.7738 5.7738 6.2514 6.2514 6.5350 6.5350 6.6725 6.6725 7.1626 7.1626 7.3429 7.3429 7.4796 7.4796 7.7800 7.7800 7.8963 7.8963 7.9880 7.9880 8.0596 8.0596 k = 0.0737-0.2244 0.4123 ( 5460 PWs) bands (ev): 1.9775 1.9775 2.8294 2.8294 3.8267 3.8267 3.8962 3.8962 4.0203 4.0203 4.0928 4.0928 4.2958 4.2958 4.4646 4.4646 4.5140 4.5140 4.6166 4.6166 4.6993 4.6993 4.7486 4.7486 5.7655 5.7655 6.2207 6.2207 6.5537 6.5537 6.6510 6.6510 7.1668 7.1668 7.3498 7.3498 7.5213 7.5213 7.8077 7.8077 7.9245 7.9245 8.0052 8.0052 8.0654 8.0654 k = 0.0680-0.2072 0.4123 ( 5464 PWs) bands (ev): 1.9443 1.9443 2.7901 2.7901 3.8191 3.8191 3.8929 3.8929 4.0146 4.0146 4.0865 4.0865 4.2810 4.2810 4.4661 4.4661 4.5157 4.5157 4.6160 4.6160 4.7003 4.7003 4.7486 4.7486 5.7569 5.7569 6.1892 6.1892 6.5711 6.5711 6.6308 6.6308 7.1716 7.1716 7.3581 7.3581 7.5620 7.5620 7.8361 7.8361 7.9496 7.9496 8.0215 8.0215 8.0715 8.0715 k = 0.0624-0.1899 0.4123 ( 5470 PWs) bands (ev): 1.9133 1.9133 2.7536 2.7536 3.8120 3.8120 3.8896 3.8896 4.0076 4.0076 4.0815 4.0815 4.2675 4.2675 4.4674 4.4674 4.5180 4.5180 4.6153 4.6153 4.7013 4.7013 4.7488 4.7488 5.7482 5.7482 6.1582 6.1582 6.5863 6.5863 6.6123 6.6123 7.1767 7.1767 7.3677 7.3677 7.6011 7.6011 7.8649 7.8649 7.9718 7.9718 8.0366 8.0366 8.0782 8.0782 k = 0.0567-0.1726 0.4123 ( 5468 PWs) bands (ev): 1.8848 1.8848 2.7198 2.7198 3.8052 3.8052 3.8863 3.8863 3.9999 3.9999 4.0773 4.0773 4.2554 4.2554 4.4686 4.4686 4.5206 4.5206 4.6146 4.6146 4.7025 4.7025 4.7491 4.7491 5.7394 5.7394 6.1284 6.1284 6.5939 6.5939 6.6008 6.6008 7.1819 7.1819 7.3784 7.3784 7.6384 7.6384 7.8936 7.8936 7.9909 7.9909 8.0502 8.0502 8.0858 8.0858 k = 0.0510-0.1554 0.4123 ( 5468 PWs) bands (ev): 1.8587 1.8587 2.6890 2.6890 3.7989 3.7989 3.8831 3.8831 3.9919 3.9919 4.0735 4.0735 4.2448 4.2448 4.4698 4.4698 4.5233 4.5233 4.6138 4.6138 4.7037 4.7037 4.7495 4.7495 5.7308 5.7308 6.1003 6.1003 6.5796 6.5796 6.6107 6.6107 7.1869 7.1869 7.3898 7.3898 7.6735 7.6735 7.9216 7.9216 8.0071 8.0071 8.0623 8.0623 8.0945 8.0945 k = 0.0454-0.1381 0.4123 ( 5470 PWs) bands (ev): 1.8352 1.8352 2.6611 2.6611 3.7931 3.7931 3.8800 3.8800 3.9841 3.9841 4.0698 4.0698 4.2358 4.2358 4.4709 4.4709 4.5259 4.5259 4.6129 4.6129 4.7049 4.7049 4.7499 4.7499 5.7225 5.7225 6.0745 6.0745 6.5663 6.5663 6.6193 6.6193 7.1914 7.1914 7.4018 7.4018 7.7059 7.7059 7.9483 7.9483 8.0205 8.0205 8.0731 8.0731 8.1039 8.1039 k = 0.0397-0.1208 0.4123 ( 5468 PWs) bands (ev): 1.8144 1.8144 2.6363 2.6363 3.7878 3.7878 3.8771 3.8771 3.9767 3.9767 4.0661 4.0661 4.2284 4.2284 4.4719 4.4719 4.5284 4.5284 4.6121 4.6121 4.7061 4.7061 4.7504 4.7504 5.7147 5.7147 6.0512 6.0512 6.5547 6.5547 6.6262 6.6262 7.1954 7.1954 7.4138 7.4138 7.7354 7.7354 7.9731 7.9731 8.0316 8.0316 8.0830 8.0830 8.1133 8.1133 k = 0.0340-0.1036 0.4123 ( 5464 PWs) bands (ev): 1.7962 1.7962 2.6147 2.6147 3.7830 3.7830 3.8745 3.8745 3.9700 3.9700 4.0626 4.0626 4.2226 4.2226 4.4729 4.4729 4.5308 4.5308 4.6113 4.6113 4.7072 4.7072 4.7508 4.7508 5.7075 5.7075 6.0306 6.0306 6.5449 6.5449 6.6314 6.6314 7.1988 7.1988 7.4254 7.4254 7.7615 7.7615 7.9951 7.9951 8.0408 8.0408 8.0923 8.0923 8.1222 8.1222 k = 0.0283-0.0863 0.4123 ( 5468 PWs) bands (ev): 1.7807 1.7807 2.5963 2.5963 3.7790 3.7790 3.8722 3.8722 3.9641 3.9641 4.0592 4.0592 4.2180 4.2180 4.4736 4.4736 4.5328 4.5328 4.6105 4.6105 4.7082 4.7082 4.7512 4.7512 5.7011 5.7011 6.0129 6.0129 6.5367 6.5367 6.6354 6.6354 7.2016 7.2016 7.4362 7.4362 7.7841 7.7841 8.0135 8.0135 8.0490 8.0490 8.1014 8.1014 8.1299 8.1299 k = 0.0227-0.0691 0.4123 ( 5464 PWs) bands (ev): 1.7679 1.7679 2.5812 2.5812 3.7755 3.7755 3.8702 3.8702 3.9592 3.9592 4.0561 4.0561 4.2145 4.2145 4.4743 4.4743 4.5346 4.5346 4.6099 4.6099 4.7091 4.7091 4.7516 4.7516 5.6957 5.6957 5.9983 5.9983 6.5301 6.5301 6.6383 6.6383 7.2037 7.2037 7.4457 7.4457 7.8028 7.8028 8.0275 8.0275 8.0565 8.0565 8.1103 8.1103 8.1360 8.1360 k = 0.0170-0.0518 0.4123 ( 5462 PWs) bands (ev): 1.7580 1.7580 2.5694 2.5694 3.7728 3.7728 3.8686 3.8686 3.9553 3.9553 4.0535 4.0535 4.2121 4.2121 4.4749 4.4749 4.5360 4.5360 4.6093 4.6093 4.7098 4.7098 4.7519 4.7519 5.6914 5.6914 5.9868 5.9868 6.5251 6.5251 6.6404 6.6404 7.2054 7.2054 7.4535 7.4535 7.8174 7.8174 8.0371 8.0371 8.0633 8.0633 8.1188 8.1188 8.1402 8.1402 k = 0.0113-0.0345 0.4123 ( 5468 PWs) bands (ev): 1.7509 1.7509 2.5609 2.5609 3.7709 3.7709 3.8675 3.8675 3.9525 3.9525 4.0515 4.0515 4.2104 4.2104 4.4753 4.4753 4.5370 4.5370 4.6089 4.6089 4.7103 4.7103 4.7521 4.7521 5.6882 5.6882 5.9785 5.9785 6.5215 6.5215 6.6417 6.6417 7.2065 7.2065 7.4594 7.4594 7.8280 7.8280 8.0431 8.0431 8.0687 8.0687 8.1264 8.1264 8.1424 8.1424 k = 0.0057-0.0173 0.4123 ( 5468 PWs) bands (ev): 1.7466 1.7466 2.5558 2.5558 3.7697 3.7697 3.8668 3.8668 3.9508 3.9508 4.0503 4.0503 4.2095 4.2095 4.4755 4.4755 4.5376 4.5376 4.6087 4.6087 4.7106 4.7106 4.7522 4.7522 5.6862 5.6862 5.9735 5.9735 6.5194 6.5194 6.6425 6.6425 7.2071 7.2071 7.4630 7.4630 7.8343 7.8343 8.0463 8.0463 8.0721 8.0721 8.1324 8.1324 8.1427 8.1427 k = 0.0000 0.0000 0.4123 ( 5472 PWs) bands (ev): 1.7452 1.7452 2.5541 2.5541 3.7693 3.7693 3.8665 3.8665 3.9502 3.9502 4.0499 4.0499 4.2092 4.2092 4.4755 4.4755 4.5378 4.5378 4.6086 4.6086 4.7107 4.7107 4.7523 4.7523 5.6856 5.6856 5.9719 5.9719 6.5187 6.5187 6.6427 6.6427 7.2073 7.2073 7.4642 7.4642 7.8364 7.8364 8.0474 8.0474 8.0733 8.0733 8.1351 8.1351 8.1422 8.1422 k = 0.0000 0.0000 0.4123 ( 5472 PWs) bands (ev): 1.7452 1.7452 2.5541 2.5541 3.7693 3.7693 3.8665 3.8665 3.9502 3.9502 4.0499 4.0499 4.2092 4.2092 4.4755 4.4755 4.5378 4.5378 4.6086 4.6086 4.7107 4.7107 4.7523 4.7523 5.6856 5.6856 5.9719 5.9719 6.5187 6.5187 6.6427 6.6427 7.2073 7.2073 7.4642 7.4642 7.8364 7.8364 8.0474 8.0474 8.0733 8.0733 8.1351 8.1351 8.1422 8.1422 k = 0.0171 0.0056 0.4123 ( 5473 PWs) bands (ev): 1.7466 1.7466 2.5558 2.5558 3.7693 3.7693 3.8665 3.8665 3.9500 3.9500 4.0500 4.0500 4.2093 4.2093 4.4754 4.4754 4.5377 4.5377 4.6084 4.6084 4.7106 4.7106 4.7522 4.7522 5.6823 5.6823 5.9690 5.9690 6.5122 6.5122 6.6501 6.6501 7.2069 7.2069 7.4625 7.4625 7.8369 7.8369 8.0469 8.0469 8.0729 8.0729 8.1117 8.1117 8.1685 8.1685 k = 0.0342 0.0112 0.4123 ( 5477 PWs) bands (ev): 1.7507 1.7507 2.5606 2.5606 3.7694 3.7694 3.8667 3.8667 3.9496 3.9496 4.0502 4.0502 4.2094 4.2094 4.4749 4.4749 4.5374 4.5374 4.6079 4.6079 4.7104 4.7104 4.7520 4.7520 5.6725 5.6725 5.9606 5.9606 6.4965 6.4965 6.6687 6.6687 7.2057 7.2057 7.4578 7.4578 7.8375 7.8375 8.0439 8.0439 8.0660 8.0660 8.0989 8.0989 8.1976 8.1976 k = 0.0513 0.0168 0.4123 ( 5478 PWs) bands (ev): 1.7575 1.7575 2.5686 2.5686 3.7695 3.7695 3.8668 3.8668 3.9489 3.9489 4.0506 4.0506 4.2097 4.2097 4.4741 4.4741 4.5369 4.5369 4.6070 4.6070 4.7100 4.7100 4.7517 4.7517 5.6561 5.6561 5.9467 5.9467 6.4769 6.4769 6.6928 6.6928 7.2036 7.2036 7.4506 7.4506 7.8362 7.8362 8.0322 8.0322 8.0586 8.0586 8.1034 8.1034 8.2256 8.2256 k = 0.0684 0.0224 0.4123 ( 5476 PWs) bands (ev): 1.7669 1.7669 2.5797 2.5797 3.7696 3.7696 3.8671 3.8671 3.9479 3.9479 4.0512 4.0512 4.2101 4.2101 4.4730 4.4730 4.5362 4.5362 4.6058 4.6058 4.7095 4.7095 4.7513 4.7513 5.6334 5.6334 5.9275 5.9275 6.4569 6.4569 6.7190 6.7190 7.2004 7.2004 7.4416 7.4416 7.8294 7.8294 8.0173 8.0173 8.0593 8.0593 8.1150 8.1150 8.2518 8.2518 k = 0.0854 0.0281 0.4123 ( 5474 PWs) bands (ev): 1.7791 1.7791 2.5940 2.5940 3.7698 3.7698 3.8672 3.8672 3.9467 3.9467 4.0519 4.0519 4.2106 4.2106 4.4716 4.4716 4.5353 4.5353 4.6043 4.6043 4.7088 4.7088 4.7508 4.7508 5.6045 5.6045 5.9033 5.9033 6.4379 6.4379 6.7452 6.7452 7.1957 7.1957 7.4316 7.4316 7.8139 7.8139 8.0106 8.0106 8.0632 8.0632 8.1304 8.1304 8.2763 8.2763 k = 0.1025 0.0337 0.4123 ( 5473 PWs) bands (ev): 1.7938 1.7938 2.6114 2.6114 3.7700 3.7700 3.8673 3.8673 3.9454 3.9454 4.0528 4.0528 4.2113 4.2113 4.4699 4.4699 4.5343 4.5343 4.6023 4.6023 4.7080 4.7080 4.7501 4.7501 5.5695 5.5695 5.8746 5.8746 6.4206 6.4206 6.7702 6.7702 7.1896 7.1896 7.4215 7.4215 7.7897 7.7897 8.0147 8.0147 8.0691 8.0691 8.1488 8.1488 8.2990 8.2990 k = 0.1196 0.0393 0.4123 ( 5465 PWs) bands (ev): 1.8111 1.8111 2.6318 2.6318 3.7702 3.7702 3.8671 3.8671 3.9440 3.9440 4.0538 4.0538 4.2123 4.2123 4.4679 4.4679 4.5330 4.5330 4.5999 4.5999 4.7071 4.7071 4.7493 4.7493 5.5290 5.5290 5.8419 5.8419 6.4055 6.4055 6.7928 6.7928 7.1820 7.1820 7.4115 7.4115 7.7600 7.7600 8.0277 8.0277 8.0764 8.0764 8.1698 8.1698 8.3200 8.3200 k = 0.1367 0.0449 0.4123 ( 5455 PWs) bands (ev): 1.8308 1.8308 2.6552 2.6552 3.7705 3.7705 3.8666 3.8666 3.9426 3.9426 4.0549 4.0549 4.2134 4.2134 4.4657 4.4657 4.5315 4.5315 4.5970 4.5970 4.7061 4.7061 4.7485 4.7485 5.4832 5.4832 5.8058 5.8058 6.3924 6.3924 6.8117 6.8117 7.1732 7.1732 7.4016 7.4016 7.7291 7.7291 8.0467 8.0467 8.0847 8.0847 8.1933 8.1933 8.3394 8.3394 k = 0.1538 0.0505 0.4123 ( 5455 PWs) bands (ev): 1.8530 1.8530 2.6814 2.6814 3.7709 3.7709 3.8657 3.8657 3.9413 3.9413 4.0561 4.0561 4.2148 4.2148 4.4633 4.4633 4.5297 4.5297 4.5936 4.5936 4.7050 4.7050 4.7474 4.7474 5.4329 5.4329 5.7668 5.7668 6.3813 6.3813 6.8258 6.8258 7.1639 7.1639 7.3907 7.3907 7.7006 7.7006 8.0692 8.0692 8.0939 8.0939 8.2190 8.2190 8.3575 8.3575 k = 0.1709 0.0561 0.4123 ( 5452 PWs) bands (ev): 1.8774 1.8774 2.7104 2.7104 3.7713 3.7713 3.8644 3.8644 3.9401 3.9401 4.0574 4.0574 4.2164 4.2164 4.4606 4.4606 4.5276 4.5276 4.5896 4.5896 4.7037 4.7037 4.7462 4.7462 5.3789 5.3789 5.7253 5.7253 6.3720 6.3720 6.8339 6.8339 7.1551 7.1551 7.3776 7.3776 7.6778 7.6778 8.0908 8.0908 8.1061 8.1061 8.2468 8.2468 8.3742 8.3742 k = 0.1880 0.0617 0.4123 ( 5455 PWs) bands (ev): 1.9040 1.9040 2.7420 2.7420 3.7717 3.7717 3.8623 3.8623 3.9391 3.9391 4.0587 4.0587 4.2183 4.2183 4.4578 4.4578 4.5250 4.5250 4.5850 4.5850 4.7022 4.7022 4.7449 4.7449 5.3220 5.3220 5.6816 5.6816 6.3644 6.3644 6.8349 6.8349 7.1477 7.1477 7.3612 7.3612 7.6632 7.6632 8.1021 8.1021 8.1287 8.1287 8.2763 8.2763 8.3897 8.3897 k = 0.2051 0.0673 0.4123 ( 5464 PWs) bands (ev): 1.9325 1.9325 2.7761 2.7761 3.7722 3.7722 3.8596 3.8596 3.9383 3.9383 4.0600 4.0600 4.2205 4.2205 4.4548 4.4548 4.5217 4.5217 4.5799 4.5799 4.7005 4.7005 4.7435 4.7435 5.2633 5.2633 5.6362 5.6362 6.3581 6.3581 6.8284 6.8284 7.1420 7.1420 7.3413 7.3413 7.6578 7.6578 8.1063 8.1063 8.1567 8.1567 8.3070 8.3070 8.4038 8.4038 k = 0.2222 0.0730 0.4123 ( 5467 PWs) bands (ev): 1.9630 1.9630 2.8125 2.8125 3.7728 3.7728 3.8561 3.8561 3.9379 3.9379 4.0612 4.0612 4.2231 4.2231 4.4517 4.4517 4.5175 4.5175 4.5742 4.5742 4.6987 4.6987 4.7419 4.7419 5.2041 5.2041 5.5892 5.5892 6.3531 6.3531 6.8148 6.8148 7.1373 7.1373 7.3195 7.3195 7.6613 7.6613 8.1056 8.1056 8.1859 8.1859 8.3378 8.3378 8.4158 8.4159 k = 0.2392 0.0786 0.4123 ( 5469 PWs) bands (ev): 1.9951 1.9951 2.8510 2.8510 3.7734 3.7734 3.8519 3.8519 3.9376 3.9376 4.0624 4.0624 4.2259 4.2259 4.4484 4.4484 4.5118 4.5118 4.5683 4.5683 4.6965 4.6965 4.7403 4.7403 5.1455 5.1455 5.5409 5.5409 6.3490 6.3490 6.7950 6.7950 7.1319 7.1319 7.2982 7.2982 7.6725 7.6725 8.0997 8.0997 8.2151 8.2151 8.3664 8.3664 8.4269 8.4269 k = 0.2563 0.0842 0.4123 ( 5469 PWs) bands (ev): 2.0286 2.0286 2.8914 2.8914 3.7741 3.7741 3.8468 3.8468 3.9377 3.9377 4.0634 4.0634 4.2290 4.2290 4.4450 4.4450 4.5040 4.5040 4.5626 4.5626 4.6941 4.6941 4.7385 4.7385 5.0889 5.0889 5.4913 5.4913 6.3459 6.3459 6.7703 6.7703 7.1234 7.1234 7.2807 7.2807 7.6897 7.6897 8.0891 8.0891 8.2437 8.2437 8.3894 8.3894 8.4447 8.4448 k = 0.2734 0.0898 0.4123 ( 5472 PWs) bands (ev): 2.0633 2.0633 2.9332 2.9332 3.7749 3.7749 3.8409 3.8409 3.9380 3.9380 4.0643 4.0643 4.2325 4.2325 4.4412 4.4412 4.4935 4.4935 4.5573 4.5573 4.6913 4.6913 4.7367 4.7367 5.0356 5.0356 5.4408 5.4408 6.3436 6.3436 6.7424 6.7424 7.1099 7.1099 7.2692 7.2692 7.7115 7.7115 8.0745 8.0745 8.2710 8.2710 8.4076 8.4076 8.4639 8.4639 k = 0.2905 0.0954 0.4123 ( 5476 PWs) bands (ev): 2.0988 2.0988 2.9762 2.9762 3.7758 3.7758 3.8340 3.8340 3.9386 3.9386 4.0649 4.0649 4.2361 4.2361 4.4368 4.4368 4.4802 4.4802 4.5530 4.5530 4.6881 4.6881 4.7349 4.7349 4.9870 4.9870 5.3895 5.3895 6.3419 6.3419 6.7125 6.7125 7.0912 7.0912 7.2641 7.2641 7.7367 7.7367 8.0572 8.0572 8.2964 8.2964 8.4257 8.4257 8.4765 8.4765 k = 0.3076 0.1010 0.4123 ( 5472 PWs) bands (ev): 2.1349 2.1349 3.0198 3.0198 3.7768 3.7768 3.8264 3.8264 3.9393 3.9393 4.0653 4.0653 4.2400 4.2400 4.4307 4.4307 4.4650 4.4650 4.5497 4.5497 4.6844 4.6844 4.7330 4.7330 4.9440 4.9440 5.3378 5.3378 6.3407 6.3407 6.6818 6.6818 7.0685 7.0685 7.2640 7.2640 7.7644 7.7644 8.0386 8.0386 8.3194 8.3194 8.4454 8.4454 8.4887 8.4887 k = 0.3247 0.1066 0.4123 ( 5469 PWs) bands (ev): 2.1710 2.1710 3.0636 3.0636 3.7780 3.7780 3.8179 3.8179 3.9400 3.9400 4.0654 4.0654 4.2440 4.2440 4.4204 4.4204 4.4512 4.4512 4.5473 4.5473 4.6801 4.6801 4.7312 4.7312 4.9071 4.9071 5.2860 5.2860 6.3401 6.3401 6.6513 6.6513 7.0439 7.0439 7.2670 7.2670 7.7939 7.7939 8.0195 8.0195 8.3395 8.3395 8.4663 8.4663 8.5009 8.5009 k = 0.3418 0.1122 0.4123 ( 5470 PWs) bands (ev): 2.2067 2.2067 3.1067 3.1067 3.7792 3.7792 3.8090 3.8090 3.9408 3.9408 4.0653 4.0653 4.2480 4.2480 4.4037 4.4037 4.4423 4.4423 4.5456 4.5456 4.6752 4.6752 4.7295 4.7295 4.8764 4.8764 5.2346 5.2346 6.3398 6.3398 6.6218 6.6218 7.0187 7.0187 7.2716 7.2716 7.8244 7.8244 8.0008 8.0008 8.3565 8.3565 8.4863 8.4863 8.5138 8.5138 k = 0.3589 0.1178 0.4123 ( 5466 PWs) bands (ev): 2.2413 2.2413 3.1482 3.1482 3.7800 3.7800 3.8004 3.8004 3.9414 3.9414 4.0649 4.0649 4.2521 4.2521 4.3834 4.3834 4.4371 4.4371 4.5445 4.5445 4.6696 4.6696 4.7278 4.7278 4.8513 4.8513 5.1842 5.1842 6.3398 6.3398 6.5940 6.5940 6.9937 6.9937 7.2769 7.2769 7.8553 7.8553 7.9831 7.9831 8.3704 8.3704 8.5018 8.5018 8.5297 8.5297 k = 0.3760 0.1235 0.4123 ( 5466 PWs) bands (ev): 2.2744 2.2744 3.1873 3.1873 3.7785 3.7785 3.7947 3.7947 3.9417 3.9417 4.0643 4.0643 4.2561 4.2561 4.3633 4.3633 4.4336 4.4336 4.5438 4.5438 4.6632 4.6632 4.7263 4.7263 4.8311 4.8311 5.1356 5.1356 6.3401 6.3401 6.5684 6.5684 6.9696 6.9696 7.2822 7.2822 7.8861 7.8861 7.9668 7.9668 8.3811 8.3811 8.5103 8.5103 8.5496 8.5496 k = 0.3931 0.1291 0.4123 ( 5472 PWs) bands (ev): 2.3050 2.3050 3.2225 3.2225 3.7727 3.7727 3.7946 3.7946 3.9414 3.9414 4.0636 4.0636 4.2602 4.2602 4.3459 4.3459 4.4308 4.4308 4.5434 4.5434 4.6559 4.6559 4.7248 4.7248 4.8148 4.8148 5.0899 5.0899 6.3406 6.3406 6.5455 6.5455 6.9467 6.9467 7.2871 7.2871 7.9154 7.9154 7.9530 7.9530 8.3889 8.3889 8.5128 8.5128 8.5707 8.5707 k = 0.4101 0.1347 0.4123 ( 5466 PWs) bands (ev): 2.3325 2.3325 3.2527 3.2527 3.7656 3.7656 3.7983 3.7983 3.9406 3.9406 4.0630 4.0630 4.2645 4.2645 4.3328 4.3328 4.4286 4.4286 4.5432 4.5432 4.6474 4.6474 4.7234 4.7234 4.8016 4.8016 5.0480 5.0480 6.3411 6.3411 6.5256 6.5256 6.9253 6.9253 7.2912 7.2912 7.9317 7.9317 7.9530 7.9530 8.3942 8.3942 8.5107 8.5107 8.5907 8.5907 k = 0.4272 0.1403 0.4123 ( 5474 PWs) bands (ev): 2.3558 2.3558 3.2769 3.2769 3.7597 3.7597 3.8043 3.8043 3.9390 3.9390 4.0625 4.0625 4.2693 4.2693 4.3247 4.3247 4.4268 4.4268 4.5431 4.5431 4.6377 4.6377 4.7219 4.7219 4.7907 4.7907 5.0114 5.0114 6.3416 6.3416 6.5091 6.5091 6.9054 6.9054 7.2946 7.2946 7.9239 7.9239 7.9773 7.9773 8.3972 8.3972 8.5045 8.5045 8.6080 8.6080 k = 0.4443 0.1459 0.4123 ( 5482 PWs) bands (ev): 2.3742 2.3742 3.2944 3.2944 3.7560 3.7560 3.8122 3.8122 3.9366 3.9366 4.0625 4.0625 4.2749 4.2749 4.3217 4.3217 4.4252 4.4252 4.5430 4.5430 4.6265 4.6265 4.7205 4.7205 4.7815 4.7815 4.9811 4.9811 6.3421 6.3421 6.4959 6.4959 6.8871 6.8871 7.2971 7.2971 7.9150 7.9150 8.0024 8.0024 8.3985 8.3985 8.4949 8.4949 8.6213 8.6213 k = 0.4614 0.1515 0.4123 ( 5486 PWs) bands (ev): 2.3867 2.3867 3.3053 3.3053 3.7547 3.7547 3.8216 3.8216 3.9335 3.9335 4.0628 4.0628 4.2819 4.2819 4.3235 4.3235 4.4239 4.4239 4.5429 4.5429 4.6144 4.6144 4.7191 4.7191 4.7738 4.7738 4.9583 4.9583 6.3425 6.3425 6.4863 6.4863 6.8705 6.8705 7.2987 7.2987 7.9076 7.9076 8.0247 8.0247 8.3986 8.3986 8.4828 8.4828 8.6294 8.6294 k = 0.5000 0.1642-0.3515 ( 5480 PWs) bands (ev): 2.4152 2.4152 3.2877 3.2877 3.7575 3.7575 3.8498 3.8498 3.9139 3.9139 4.0651 4.0651 4.3123 4.3123 4.3619 4.3619 4.4142 4.4142 4.5526 4.5526 4.5711 4.5711 4.7373 4.7373 4.7390 4.7390 4.9180 4.9180 6.3279 6.3279 6.4682 6.4682 6.8657 6.8657 7.2859 7.2859 7.8904 7.8904 8.0892 8.0892 8.3763 8.3763 8.4280 8.4280 8.6119 8.6119 k = 0.5056 0.1473-0.3515 ( 5480 PWs) bands (ev): 2.4163 2.4163 3.2889 3.2889 3.7579 3.7579 3.8506 3.8506 3.9146 3.9146 4.0650 4.0650 4.3110 4.3110 4.3595 4.3595 4.4188 4.4188 4.5509 4.5509 4.5729 4.5729 4.7359 4.7359 4.7407 4.7407 4.9193 4.9193 6.3290 6.3290 6.4685 6.4685 6.8649 6.8649 7.2842 7.2842 7.8882 7.8882 8.0889 8.0889 8.3754 8.3754 8.4238 8.4238 8.6180 8.6180 k = 0.5111 0.1304-0.3515 ( 5482 PWs) bands (ev): 2.4195 2.4195 3.2927 3.2927 3.7591 3.7591 3.8529 3.8529 3.9168 3.9168 4.0646 4.0646 4.3070 4.3070 4.3549 4.3549 4.4300 4.4300 4.5471 4.5471 4.5775 4.5775 4.7340 4.7340 4.7433 4.7433 4.9234 4.9234 6.3321 6.3321 6.4694 6.4694 6.8625 6.8625 7.2789 7.2789 7.8818 7.8818 8.0877 8.0877 8.3720 8.3720 8.4136 8.4136 8.6345 8.6345 k = 0.5167 0.1135-0.3515 ( 5476 PWs) bands (ev): 2.4248 2.4248 3.2991 3.2991 3.7609 3.7609 3.8568 3.8568 3.9205 3.9205 4.0642 4.0642 4.3000 4.3000 4.3515 4.3515 4.4447 4.4447 4.5426 4.5426 4.5833 4.5833 4.7323 4.7323 4.7464 4.7464 4.9300 4.9300 6.3373 6.3373 6.4709 6.4709 6.8586 6.8586 7.2703 7.2703 7.8715 7.8715 8.0855 8.0855 8.3633 8.3633 8.4033 8.4033 8.6581 8.6581 k = 0.5222 0.0965-0.3515 ( 5486 PWs) bands (ev): 2.4323 2.4323 3.3079 3.3079 3.7634 3.7634 3.8621 3.8621 3.9255 3.9255 4.0635 4.0635 4.2904 4.2904 4.3505 4.3505 4.4609 4.4609 4.5381 4.5381 4.5899 4.5899 4.7306 4.7306 4.7501 4.7501 4.9394 4.9394 6.3445 6.3445 6.4730 6.4730 6.8531 6.8531 7.2584 7.2584 7.8579 7.8579 8.0819 8.0819 8.3474 8.3474 8.3972 8.3972 8.6862 8.6862 k = 0.5278 0.0796-0.3515 ( 5486 PWs) bands (ev): 2.4418 2.4418 3.3191 3.3191 3.7666 3.7666 3.8687 3.8687 3.9319 3.9319 4.0627 4.0627 4.2793 4.2793 4.3516 4.3516 4.4774 4.4774 4.5341 4.5341 4.5973 4.5973 4.7292 4.7292 4.7547 4.7547 4.9513 4.9513 6.3536 6.3536 6.4757 6.4757 6.8462 6.8462 7.2434 7.2434 7.8416 7.8416 8.0766 8.0766 8.3264 8.3264 8.3948 8.3948 8.7165 8.7165 k = 0.5333 0.0627-0.3515 ( 5484 PWs) bands (ev): 2.4534 2.4534 3.3328 3.3328 3.7704 3.7704 3.8764 3.8764 3.9395 3.9395 4.0619 4.0619 4.2674 4.2674 4.3542 4.3542 4.4926 4.4926 4.5319 4.5319 4.6052 4.6052 4.7279 4.7279 4.7603 4.7603 4.9659 4.9659 6.3646 6.3646 6.4789 6.4789 6.8377 6.8377 7.2255 7.2255 7.8230 7.8230 8.0693 8.0693 8.3031 8.3031 8.3940 8.3940 8.7461 8.7462 k = 0.5389 0.0458-0.3515 ( 5478 PWs) bands (ev): 2.4669 2.4669 3.3487 3.3487 3.7747 3.7747 3.8851 3.8851 3.9482 3.9482 4.0612 4.0612 4.2554 4.2554 4.3579 4.3579 4.5027 4.5027 4.5348 4.5348 4.6138 4.6138 4.7270 4.7270 4.7673 4.7673 4.9830 4.9830 6.3774 6.3774 6.4827 6.4827 6.8279 6.8279 7.2051 7.2051 7.8027 7.8027 8.0598 8.0598 8.2788 8.2788 8.3937 8.3937 8.7644 8.7644 k = 0.5444 0.0289-0.3515 ( 5472 PWs) bands (ev): 2.4824 2.4824 3.3669 3.3669 3.7794 3.7794 3.8945 3.8945 3.9578 3.9578 4.0608 4.0608 4.2437 4.2437 4.3624 4.3624 4.5052 4.5052 4.5450 4.5450 4.6229 4.6229 4.7265 4.7265 4.7764 4.7764 5.0028 5.0028 6.3918 6.3918 6.4871 6.4871 6.8167 6.8167 7.1824 7.1824 7.7813 7.7813 8.0480 8.0480 8.2540 8.2540 8.3936 8.3936 8.7558 8.7558 k = 0.5500 0.0120-0.3515 ( 5464 PWs) bands (ev): 2.4998 2.4998 3.3872 3.3872 3.7844 3.7844 3.9044 3.9044 3.9682 3.9682 4.0607 4.0607 4.2326 4.2326 4.3672 4.3672 4.5037 4.5037 4.5585 4.5585 4.6324 4.6324 4.7263 4.7263 4.7880 4.7880 5.0250 5.0250 6.4077 6.4077 6.4921 6.4921 6.8042 6.8042 7.1577 7.1577 7.7591 7.7591 8.0338 8.0338 8.2292 8.2292 8.3932 8.3932 8.7305 8.7305 k = 0.5555-0.0049-0.3515 ( 5464 PWs) bands (ev): 2.5190 2.5190 3.4095 3.4095 3.7896 3.7896 3.9147 3.9147 3.9790 3.9790 4.0612 4.0612 4.2223 4.2223 4.3720 4.3720 4.5015 4.5015 4.5721 4.5721 4.6420 4.6420 4.7267 4.7267 4.8031 4.8031 5.0498 5.0498 6.4248 6.4248 6.4976 6.4976 6.7906 6.7906 7.1315 7.1315 7.7364 7.7364 8.0172 8.0172 8.2044 8.2044 8.3923 8.3923 8.6955 8.6955 k = 0.5611-0.0218-0.3515 ( 5456 PWs) bands (ev): 2.5398 2.5398 3.4337 3.4337 3.7948 3.7948 3.9252 3.9252 3.9898 3.9898 4.0625 4.0625 4.2130 4.2130 4.3764 4.3764 4.4998 4.4998 4.5845 4.5845 4.6512 4.6512 4.7276 4.7276 4.8224 4.8224 5.0770 5.0770 6.4427 6.4427 6.5040 6.5040 6.7759 6.7759 7.1041 7.1041 7.7138 7.7138 7.9982 7.9982 8.1797 8.1797 8.3906 8.3906 8.6528 8.6528 k = 0.5666-0.0387-0.3515 ( 5458 PWs) bands (ev): 2.5623 2.5623 3.4596 3.4596 3.8000 3.8000 3.9356 3.9356 4.0004 4.0004 4.0648 4.0648 4.2051 4.2051 4.3799 4.3799 4.4993 4.4993 4.5954 4.5954 4.6595 4.6595 4.7289 4.7289 4.8464 4.8464 5.1065 5.1065 6.4608 6.4608 6.5115 6.5115 6.7603 6.7603 7.0760 7.0760 7.6913 7.6913 7.9771 7.9771 8.1549 8.1549 8.3880 8.3880 8.6040 8.6040 k = 0.5722-0.0556-0.3515 ( 5456 PWs) bands (ev): 2.5864 2.5864 3.4871 3.4871 3.8049 3.8049 3.9459 3.9459 4.0101 4.0101 4.0682 4.0682 4.1990 4.1990 4.3821 4.3821 4.5006 4.5006 4.6050 4.6050 4.6667 4.6667 4.7307 4.7307 4.8753 4.8753 5.1382 5.1382 6.4779 6.4779 6.5210 6.5210 6.7438 6.7438 7.0475 7.0475 7.6693 7.6693 7.9539 7.9539 8.1302 8.1302 8.3840 8.3840 8.5505 8.5505 k = 0.5777-0.0726-0.3515 ( 5462 PWs) bands (ev): 2.6118 2.6118 3.5159 3.5159 3.8093 3.8093 3.9561 3.9561 4.0185 4.0185 4.0730 4.0730 4.1951 4.1951 4.3828 4.3828 4.5037 4.5037 4.6134 4.6134 4.6729 4.6729 4.7327 4.7327 4.9090 4.9090 5.1719 5.1719 6.4926 6.4926 6.5333 6.5333 6.7267 6.7267 7.0193 7.0193 7.6480 7.6480 7.9288 7.9288 8.1055 8.1055 8.3784 8.3784 8.4936 8.4936 k = 0.5833-0.0895-0.3515 ( 5456 PWs) bands (ev): 2.6385 2.6385 3.5459 3.5459 3.8132 3.8132 3.9663 3.9663 4.0251 4.0251 4.0790 4.0790 4.1937 4.1937 4.3819 4.3819 4.5086 4.5086 4.6210 4.6210 4.6784 4.6784 4.7351 4.7351 4.9471 4.9471 5.2075 5.2075 6.5039 6.5039 6.5491 6.5491 6.7090 6.7090 6.9918 6.9918 7.6277 7.6277 7.9021 7.9021 8.0807 8.0807 8.3706 8.3706 8.4342 8.4342 k = 0.5888-0.1064-0.3515 ( 5458 PWs) bands (ev): 2.6663 2.6663 3.5769 3.5769 3.8162 3.8162 3.9766 3.9766 4.0296 4.0296 4.0862 4.0862 4.1951 4.1951 4.3796 4.3796 4.5150 4.5150 4.6278 4.6278 4.6836 4.6836 4.7376 4.7376 4.9892 4.9892 5.2446 5.2446 6.5123 6.5123 6.5671 6.5671 6.6910 6.6910 6.9657 6.9657 7.6083 7.6083 7.8741 7.8741 8.0558 8.0558 8.3582 8.3582 8.3752 8.3752 k = 0.5944-0.1233-0.3515 ( 5462 PWs) bands (ev): 2.6951 2.6951 3.6085 3.6085 3.8185 3.8185 3.9873 3.9873 4.0319 4.0319 4.0946 4.0946 4.1993 4.1993 4.3762 4.3762 4.5226 4.5226 4.6341 4.6341 4.6887 4.6887 4.7404 4.7404 5.0349 5.0349 5.2830 5.2830 6.5187 6.5187 6.5856 6.5856 6.6728 6.6728 6.9418 6.9418 7.5902 7.5902 7.8452 7.8452 8.0309 8.0309 8.3083 8.3083 8.3496 8.3496 k = 0.6000-0.1402-0.3515 ( 5462 PWs) bands (ev): 2.7248 2.7248 3.6404 3.6404 3.8197 3.8197 3.9985 3.9985 4.0322 4.0322 4.1040 4.1040 4.2061 4.2061 4.3719 4.3719 4.5307 4.5307 4.6400 4.6400 4.6942 4.6942 4.7434 4.7434 5.0839 5.0839 5.3224 5.3224 6.5235 6.5235 6.6029 6.6029 6.6546 6.6546 6.9210 6.9210 7.5733 7.5733 7.8160 7.8160 8.0060 8.0060 8.2455 8.2455 8.3322 8.3322 k = 0.6055-0.1571-0.3515 ( 5472 PWs) bands (ev): 2.7552 2.7552 3.6724 3.6724 3.8201 3.8201 4.0102 4.0102 4.0312 4.0312 4.1143 4.1143 4.2150 4.2150 4.3671 4.3671 4.5391 4.5391 4.6455 4.6455 4.7003 4.7003 4.7468 4.7468 5.1356 5.1356 5.3623 5.3623 6.5269 6.5269 6.6177 6.6177 6.6366 6.6366 6.9041 6.9041 7.5577 7.5577 7.7872 7.7872 7.9811 7.9811 8.1820 8.1820 8.3107 8.3107 k = 0.6111-0.1740-0.3515 ( 5470 PWs) bands (ev): 2.7861 2.7861 3.7040 3.7040 3.8195 3.8195 4.0201 4.0201 4.0319 4.0319 4.1255 4.1255 4.2255 4.2255 4.3620 4.3620 4.5473 4.5473 4.6507 4.6507 4.7071 4.7071 4.7507 4.7507 5.1898 5.1898 5.4023 5.4023 6.5287 6.5287 6.6188 6.6188 6.6289 6.6289 6.8921 6.8921 7.5435 7.5435 7.7595 7.7595 7.9562 7.9562 8.1186 8.1186 8.2839 8.2839 k = 0.6166-0.1909-0.3515 ( 5464 PWs) bands (ev): 2.8173 2.8173 3.7349 3.7349 3.8182 3.8182 4.0206 4.0206 4.0423 4.0423 4.1375 4.1375 4.2372 4.2372 4.3569 4.3569 4.5551 4.5551 4.6557 4.6557 4.7146 4.7146 4.7553 4.7553 5.2461 5.2461 5.4420 5.4420 6.5287 6.5287 6.6021 6.6021 6.6353 6.6353 6.8855 6.8855 7.5306 7.5306 7.7339 7.7339 7.9313 7.9313 8.0559 8.0559 8.2519 8.2519 k = 0.6222-0.2078-0.3515 ( 5466 PWs) bands (ev): 2.8486 2.8486 3.7645 3.7645 3.8163 3.8163 4.0169 4.0169 4.0576 4.0576 4.1502 4.1502 4.2495 4.2495 4.3517 4.3517 4.5624 4.5624 4.6604 4.6604 4.7226 4.7226 4.7611 4.7611 5.3039 5.3039 5.4808 5.4808 6.5263 6.5263 6.5861 6.5861 6.6369 6.6369 6.8838 6.8838 7.5194 7.5194 7.7112 7.7112 7.9065 7.9065 7.9942 7.9942 8.2154 8.2154 k = 0.6277-0.2248-0.3515 ( 5454 PWs) bands (ev): 2.8799 2.8799 3.7919 3.7919 3.8147 3.8147 4.0125 4.0125 4.0749 4.0749 4.1634 4.1634 4.2622 4.2622 4.3469 4.3469 4.5691 4.5691 4.6650 4.6650 4.7309 4.7309 4.7683 4.7683 5.3629 5.3629 5.5183 5.5183 6.5210 6.5210 6.5714 6.5714 6.6346 6.6346 6.8858 6.8858 7.5101 7.5101 7.6926 7.6926 7.8818 7.8818 7.9342 7.9342 8.1754 8.1754 k = 0.6333-0.2417-0.3515 ( 5460 PWs) bands (ev): 2.9109 2.9109 3.8063 3.8063 3.8236 3.8236 4.0080 4.0080 4.0935 4.0935 4.1771 4.1771 4.2750 4.2750 4.3427 4.3427 4.5751 4.5751 4.6693 4.6693 4.7392 4.7392 4.7775 4.7775 5.4223 5.4223 5.5540 5.5540 6.5120 6.5120 6.5582 6.5582 6.6293 6.6293 6.8897 6.8897 7.5034 7.5034 7.6787 7.6787 7.8564 7.8564 7.8771 7.8771 8.1333 8.1333 k = 0.6388-0.2586-0.3515 ( 5460 PWs) bands (ev): 2.9415 2.9415 3.8047 3.8047 3.8462 3.8462 4.0038 4.0038 4.1134 4.1134 4.1913 4.1913 4.2873 4.2873 4.3394 4.3394 4.5806 4.5806 4.6733 4.6733 4.7474 4.7474 4.7887 4.7887 5.4815 5.4815 5.5876 5.5876 6.4983 6.4983 6.5469 6.5469 6.6226 6.6226 6.8938 6.8938 7.5002 7.5002 7.6698 7.6698 7.8190 7.8190 7.8350 7.8350 8.0900 8.0900 k = 0.6444-0.2755-0.3515 ( 5468 PWs) bands (ev): 2.9714 2.9714 3.8012 3.8012 3.8678 3.8678 4.0000 4.0000 4.1344 4.1344 4.2058 4.2058 4.2983 4.2983 4.3382 4.3382 4.5856 4.5856 4.6771 4.6771 4.7557 4.7557 4.8020 4.8020 5.5395 5.5395 5.6190 5.6190 6.4788 6.4788 6.5378 6.5378 6.6155 6.6155 6.8966 6.8966 7.5015 7.5015 7.6658 7.6658 7.7692 7.7692 7.8089 7.8089 8.0465 8.0465 k = 0.6499-0.2924-0.3515 ( 5466 PWs) bands (ev): 3.0004 3.0004 3.7973 3.7973 3.8868 3.8868 3.9971 3.9971 4.1561 4.1561 4.2206 4.2206 4.3060 4.3060 4.3410 4.3410 4.5902 4.5902 4.6806 4.6806 4.7641 4.7641 4.8172 4.8172 5.5945 5.5945 5.6489 5.6489 6.4520 6.4520 6.5315 6.5315 6.6091 6.6091 6.8977 6.8977 7.5075 7.5075 7.6652 7.6652 7.7250 7.7250 7.7829 7.7829 8.0038 8.0038 k = 0.6555-0.3093-0.3515 ( 5458 PWs) bands (ev): 3.0284 3.0284 3.7934 3.7934 3.9029 3.9029 3.9953 3.9953 4.1782 4.1782 4.2355 4.2355 4.3091 4.3091 4.3493 4.3493 4.5945 4.5945 4.6837 4.6837 4.7730 4.7730 4.8344 4.8344 5.6417 5.6417 5.6810 5.6810 6.4169 6.4169 6.5285 6.5285 6.6040 6.6040 6.8969 6.8969 7.5171 7.5171 7.6607 7.6607 7.6964 7.6964 7.7557 7.7557 7.9630 7.9630 k = 0.6610-0.3262-0.3515 ( 5448 PWs) bands (ev): 3.0552 3.0552 3.7895 3.7895 3.9158 3.9158 3.9947 3.9947 4.1999 4.1999 4.2508 4.2508 4.3090 4.3090 4.3618 4.3618 4.5986 4.5986 4.6865 4.6865 4.7823 4.7823 4.8533 4.8533 5.6741 5.6741 5.7215 5.7215 6.3729 6.3729 6.5294 6.5294 6.6007 6.6007 6.8946 6.8946 7.5258 7.5258 7.6436 7.6436 7.6958 7.6958 7.7269 7.7269 7.9251 7.9251 k = 0.6666-0.3431-0.3515 ( 5446 PWs) bands (ev): 3.0805 3.0805 3.7858 3.7858 3.9254 3.9254 3.9958 3.9958 4.2203 4.2203 4.2665 4.2665 4.3078 4.3078 4.3769 4.3769 4.6026 4.6026 4.6888 4.6888 4.7919 4.7919 4.8740 4.8740 5.6951 5.6951 5.7661 5.7661 6.3199 6.3199 6.5347 6.5347 6.5994 6.5994 6.8911 6.8911 7.5242 7.5242 7.6377 7.6377 7.6900 7.6900 7.7141 7.7141 7.8915 7.8915 k = 0.6721-0.3600-0.3515 ( 5446 PWs) bands (ev): 3.1043 3.1043 3.7822 3.7822 3.9321 3.9321 3.9983 3.9983 4.2383 4.2383 4.2829 4.2829 4.3069 4.3069 4.3939 4.3939 4.6067 4.6067 4.6908 4.6908 4.8017 4.8017 4.8965 4.8965 5.7103 5.7103 5.8084 5.8084 6.2585 6.2585 6.5449 6.5449 6.6001 6.6001 6.8867 6.8867 7.5090 7.5090 7.6426 7.6426 7.6665 7.6665 7.7317 7.7317 7.8630 7.8630 k = 0.6777-0.3769-0.3515 ( 5444 PWs) bands (ev): 3.1264 3.1264 3.7790 3.7790 3.9364 3.9364 4.0019 4.0019 4.2529 4.2529 4.2968 4.2968 4.3096 4.3096 4.4127 4.4127 4.6110 4.6110 4.6925 4.6925 4.8114 4.8114 4.9207 4.9207 5.7215 5.7215 5.8462 5.8462 6.1898 6.1898 6.5601 6.5601 6.6028 6.6028 6.8814 6.8814 7.4880 7.4880 7.6092 7.6092 7.6905 7.6905 7.7548 7.7548 7.8399 7.8399 k = 0.6832-0.3939-0.3515 ( 5448 PWs) bands (ev): 3.1466 3.1466 3.7761 3.7761 3.9389 3.9389 4.0062 4.0062 4.2643 4.2643 4.3003 4.3003 4.3233 4.3233 4.4336 4.4336 4.6156 4.6156 4.6939 4.6939 4.8209 4.8209 4.9465 4.9465 5.7292 5.7292 5.8784 5.8784 6.1155 6.1155 6.5802 6.5802 6.6074 6.6074 6.8750 6.8750 7.4671 7.4671 7.5656 7.5656 7.7290 7.7290 7.7806 7.7806 7.8229 7.8229 k = 0.6888-0.4108-0.3515 ( 5448 PWs) bands (ev): 3.1648 3.1648 3.7737 3.7737 3.9404 3.9404 4.0107 4.0107 4.2729 4.2729 4.3005 4.3005 4.3399 4.3399 4.4566 4.4566 4.6210 4.6210 4.6952 4.6952 4.8300 4.8300 4.9736 4.9736 5.7335 5.7335 5.9042 5.9042 6.0378 6.0378 6.6042 6.6042 6.6144 6.6144 6.8674 6.8674 7.4486 7.4486 7.5190 7.5190 7.7712 7.7712 7.7984 7.7984 7.8229 7.8229 k = 0.6944-0.4277-0.3515 ( 5454 PWs) bands (ev): 3.1809 3.1809 3.7718 3.7718 3.9414 3.9414 4.0150 4.0150 4.2790 4.2790 4.3008 4.3008 4.3553 4.3553 4.4812 4.4812 4.6277 4.6277 4.6963 4.6963 4.8385 4.8385 5.0017 5.0017 5.7331 5.7331 5.9183 5.9183 5.9652 5.9652 6.6202 6.6202 6.6346 6.6346 6.8586 6.8586 7.4332 7.4332 7.4708 7.4708 7.7868 7.7868 7.8236 7.8236 7.8514 7.8514 k = 0.6999-0.4446-0.3515 ( 5448 PWs) bands (ev): 3.1948 3.1948 3.7704 3.7704 3.9422 3.9422 4.0191 4.0191 4.2830 4.2830 4.3017 4.3017 4.3689 4.3689 4.5063 4.5063 4.6366 4.6366 4.6975 4.6975 4.8465 4.8465 5.0302 5.0302 5.7233 5.7233 5.8741 5.8741 5.9513 5.9513 6.6301 6.6301 6.6649 6.6649 6.8487 6.8487 7.4186 7.4186 7.4245 7.4245 7.7803 7.7803 7.8710 7.8710 7.8869 7.8869 k = 0.7055-0.4615-0.3515 ( 5452 PWs) bands (ev): 3.2064 3.2064 3.7695 3.7695 3.9431 3.9431 4.0228 4.0228 4.2853 4.2853 4.3030 4.3030 4.3807 4.3807 4.5301 4.5301 4.6489 4.6489 4.6987 4.6987 4.8538 4.8538 5.0588 5.0588 5.6903 5.6903 5.8218 5.8218 5.9617 5.9617 6.6410 6.6410 6.6967 6.6967 6.8379 6.8379 7.3728 7.3728 7.4129 7.4129 7.7744 7.7744 7.9197 7.9197 7.9253 7.9253 k = 0.7110-0.4784-0.3515 ( 5454 PWs) bands (ev): 3.2155 3.2155 3.7693 3.7693 3.9441 3.9441 4.0261 4.0261 4.2865 4.2865 4.3042 4.3042 4.3909 4.3909 4.5505 4.5505 4.6657 4.6657 4.7005 4.7005 4.8603 4.8603 5.0868 5.0868 5.6250 5.6250 5.7982 5.7982 5.9710 5.9710 6.6532 6.6532 6.7281 6.7281 6.8267 6.8267 7.3254 7.3254 7.4070 7.4070 7.7701 7.7701 7.9647 7.9647 7.9685 7.9685 k = 0.2890-0.8800 0.0000 ( 5454 PWs) bands (ev): 3.2155 3.2155 3.7693 3.7693 3.9441 3.9441 4.0261 4.0261 4.2865 4.2865 4.3042 4.3042 4.3909 4.3909 4.5505 4.5505 4.6657 4.6657 4.7005 4.7005 4.8603 4.8603 5.0868 5.0868 5.6250 5.6250 5.7982 5.7982 5.9710 5.9710 6.6532 6.6532 6.7281 6.7281 6.8267 6.8267 7.3254 7.3254 7.4070 7.4070 7.7701 7.7701 7.9647 7.9647 7.9685 7.9685 k = 0.2833-0.8628 0.0000 ( 5456 PWs) bands (ev): 3.2223 3.2223 3.7697 3.7697 3.9453 3.9453 4.0293 4.0293 4.2870 4.2870 4.3050 4.3050 4.3999 4.3999 4.5665 4.5665 4.6856 4.6856 4.7058 4.7058 4.8664 4.8664 5.1142 5.1142 5.5408 5.5408 5.7909 5.7909 5.9785 5.9785 6.6665 6.6665 6.7580 6.7580 6.8154 6.8154 7.2792 7.2792 7.4037 7.4037 7.7672 7.7672 8.0049 8.0049 8.0134 8.0134 k = 0.2777-0.8455 0.0000 ( 5454 PWs) bands (ev): 3.2262 3.2262 3.7708 3.7708 3.9468 3.9468 4.0322 4.0322 4.2865 4.2865 4.3053 4.3053 4.4079 4.4079 4.5778 4.5778 4.6955 4.6955 4.7265 4.7265 4.8717 4.8717 5.1397 5.1397 5.4513 5.4513 5.7899 5.7899 5.9845 5.9845 6.6802 6.6802 6.7838 6.7838 6.8053 6.8053 7.2364 7.2364 7.4029 7.4029 7.7656 7.7656 8.0164 8.0164 8.0543 8.0543 k = 0.2720-0.8283 0.0000 ( 5452 PWs) bands (ev): 3.2273 3.2273 3.7725 3.7725 3.9485 3.9485 4.0350 4.0350 4.2849 4.2849 4.3054 4.3054 4.4150 4.4150 4.5856 4.5856 4.6980 4.6980 4.7586 4.7586 4.8764 4.8764 5.1625 5.1625 5.3613 5.3613 5.7917 5.7917 5.9896 5.9896 6.6934 6.6934 6.7961 6.7961 6.8057 6.8057 7.1983 7.1983 7.4040 7.4040 7.7649 7.7649 8.0126 8.0126 8.0985 8.0985 k = 0.2663-0.8110 0.0000 ( 5452 PWs) bands (ev): 3.2253 3.2253 3.7749 3.7749 3.9505 3.9505 4.0377 4.0377 4.2814 4.2814 4.3058 4.3058 4.4214 4.4214 4.5911 4.5911 4.6991 4.6991 4.7943 4.7943 4.8804 4.8804 5.1802 5.1802 5.2750 5.2750 5.7953 5.7953 5.9943 5.9943 6.7039 6.7039 6.7935 6.7935 6.8184 6.8184 7.1667 7.1667 7.4070 7.4070 7.7648 7.7648 8.0095 8.0095 8.1413 8.1414 k = 0.2607-0.7938 0.0000 ( 5452 PWs) bands (ev): 3.2200 3.2200 3.7778 3.7778 3.9526 3.9526 4.0404 4.0404 4.2754 4.2754 4.3067 4.3067 4.4273 4.4273 4.5950 4.5950 4.6997 4.6997 4.8314 4.8314 4.8838 4.8838 5.1679 5.1679 5.2182 5.2182 5.8005 5.8005 5.9992 5.9992 6.7094 6.7094 6.7978 6.7978 6.8232 6.8232 7.1427 7.1427 7.4114 7.4114 7.7649 7.7649 8.0082 8.0082 8.1784 8.1785 k = 0.2550-0.7765 0.0000 ( 5450 PWs) bands (ev): 3.2112 3.2112 3.7812 3.7812 3.9549 3.9549 4.0432 4.0432 4.2665 4.2665 4.3084 4.3084 4.4328 4.4328 4.5978 4.5978 4.6999 4.6999 4.8684 4.8684 4.8874 4.8874 5.0958 5.0958 5.2216 5.2216 5.8071 5.8071 6.0047 6.0047 6.7092 6.7092 6.8090 6.8090 6.8204 6.8204 7.1270 7.1270 7.4171 7.4171 7.7648 7.7648 8.0086 8.0086 8.2088 8.2088 k = 0.2493-0.7593 0.0000 ( 5444 PWs) bands (ev): 3.1987 3.1987 3.7851 3.7851 3.9573 3.9573 4.0462 4.0462 4.2545 4.2545 4.3106 4.3106 4.4381 4.4381 4.5997 4.5997 4.6996 4.6996 4.8863 4.8863 4.9091 4.9091 5.0209 5.0209 5.2293 5.2293 5.8152 5.8152 6.0112 6.0112 6.7052 6.7052 6.8049 6.8049 6.8317 6.8317 7.1186 7.1186 7.4238 7.4238 7.7641 7.7641 8.0106 8.0106 8.2331 8.2331 k = 0.2437-0.7420 0.0000 ( 5452 PWs) bands (ev): 3.1821 3.1821 3.7894 3.7894 3.9596 3.9596 4.0493 4.0493 4.2391 4.2391 4.3133 4.3133 4.4432 4.4432 4.6008 4.6008 4.6987 4.6987 4.8875 4.8875 4.9440 4.9440 4.9538 4.9538 5.2336 5.2336 5.8248 5.8248 6.0188 6.0188 6.6997 6.6997 6.7875 6.7875 6.8553 6.8553 7.1159 7.1159 7.4315 7.4315 7.7621 7.7621 8.0140 8.0140 8.2514 8.2514 k = 0.2380-0.7247 0.0000 ( 5456 PWs) bands (ev): 3.1611 3.1611 3.7940 3.7940 3.9619 3.9619 4.0527 4.0527 4.2206 4.2206 4.3165 4.3165 4.4481 4.4481 4.6012 4.6012 4.6966 4.6966 4.8793 4.8793 4.8990 4.8990 4.9824 4.9824 5.2337 5.2337 5.8361 5.8361 6.0277 6.0277 6.6940 6.6940 6.7664 6.7664 6.8827 6.8827 7.1169 7.1169 7.4398 7.4398 7.7584 7.7584 8.0186 8.0186 8.2637 8.2637 k = 0.2323-0.7075 0.0000 ( 5450 PWs) bands (ev): 3.1356 3.1356 3.7988 3.7988 3.9639 3.9639 4.0564 4.0564 4.1989 4.1989 4.3201 4.3201 4.4531 4.4531 4.6007 4.6007 4.6926 4.6926 4.8345 4.8345 4.8913 4.8913 5.0174 5.0174 5.2294 5.2294 5.8491 5.8491 6.0381 6.0381 6.6890 6.6890 6.7438 6.7438 6.9127 6.9127 7.1200 7.1200 7.4486 7.4486 7.7527 7.7527 8.0241 8.0241 8.2700 8.2700 k = 0.2267-0.6902 0.0000 ( 5448 PWs) bands (ev): 3.1051 3.1051 3.8038 3.8038 3.9658 3.9658 4.0602 4.0602 4.1748 4.1748 4.3239 4.3239 4.4579 4.4579 4.5991 4.5991 4.6855 4.6855 4.7939 4.7939 4.8895 4.8895 5.0510 5.0510 5.2209 5.2209 5.8639 5.8639 6.0499 6.0499 6.6851 6.6851 6.7211 6.7211 6.9451 6.9451 7.1244 7.1244 7.4578 7.4578 7.7446 7.7446 8.0302 8.0302 8.2705 8.2705 k = 0.2210-0.6730 0.0000 ( 5438 PWs) bands (ev): 3.0695 3.0695 3.8088 3.8088 3.9673 3.9673 4.0637 4.0637 4.1493 4.1493 4.3280 4.3280 4.4627 4.4627 4.5961 4.5961 4.6743 4.6743 4.7651 4.7651 4.8871 4.8871 5.0826 5.0826 5.2087 5.2087 5.8808 5.8808 6.0630 6.0630 6.6824 6.6824 6.6992 6.6992 6.9795 6.9795 7.1294 7.1294 7.4671 7.4671 7.7339 7.7339 8.0367 8.0367 8.2654 8.2654 k = 0.2153-0.6557 0.0000 ( 5434 PWs) bands (ev): 3.0286 3.0286 3.8138 3.8138 3.9685 3.9685 4.0659 4.0659 4.1247 4.1247 4.3322 4.3322 4.4674 4.4674 4.5911 4.5911 4.6599 4.6599 4.7473 4.7473 4.8837 4.8837 5.1118 5.1118 5.1936 5.1936 5.8999 5.8999 6.0772 6.0772 6.6765 6.6765 6.6834 6.6834 7.0157 7.0157 7.1347 7.1347 7.4765 7.4765 7.7205 7.7205 8.0432 8.0432 8.2551 8.2551 k = 0.2097-0.6385 0.0000 ( 5436 PWs) bands (ev): 2.9826 2.9826 3.8185 3.8185 3.9692 3.9692 4.0629 4.0629 4.1057 4.1057 4.3366 4.3366 4.4719 4.4719 4.5836 4.5836 4.6454 4.6454 4.7369 4.7369 4.8791 4.8791 5.1369 5.1369 5.1777 5.1777 5.9213 5.9213 6.0924 6.0924 6.6580 6.6580 6.6832 6.6832 7.0535 7.0535 7.1403 7.1403 7.4855 7.4855 7.7047 7.7047 8.0494 8.0494 8.2402 8.2402 k = 0.2040-0.6212 0.0000 ( 5442 PWs) bands (ev): 2.9315 2.9315 3.8230 3.8230 3.9695 3.9695 4.0495 4.0495 4.0989 4.0989 4.3410 4.3410 4.4761 4.4761 4.5737 4.5737 4.6334 4.6334 4.7302 4.7302 4.8731 4.8731 5.1453 5.1453 5.1742 5.1742 5.9451 5.9451 6.1081 6.1081 6.6400 6.6400 6.6857 6.6857 7.0928 7.0928 7.1460 7.1460 7.4942 7.4942 7.6866 7.6866 8.0549 8.0549 8.2213 8.2213 k = 0.1983-0.6040 0.0000 ( 5446 PWs) bands (ev): 2.8758 2.8758 3.8270 3.8270 3.9692 3.9692 4.0299 4.0299 4.1007 4.1007 4.3455 4.3455 4.4796 4.4796 4.5627 4.5627 4.6238 4.6238 4.7252 4.7252 4.8657 4.8657 5.1294 5.1294 5.1914 5.1914 5.9715 5.9715 6.1241 6.1241 6.6234 6.6234 6.6901 6.6901 7.1333 7.1333 7.1518 7.1518 7.5023 7.5023 7.6668 7.6668 8.0595 8.0595 8.1992 8.1992 k = 0.1927-0.5867 0.0000 ( 5445 PWs) bands (ev): 2.8159 2.8159 3.8306 3.8306 3.9682 3.9682 4.0104 4.0104 4.1056 4.1056 4.3498 4.3498 4.4820 4.4820 4.5521 4.5521 4.6155 4.6155 4.7207 4.7207 4.8570 4.8570 5.1096 5.1096 5.2097 5.2097 6.0006 6.0006 6.1399 6.1399 6.6081 6.6081 6.6964 6.6964 7.1571 7.1571 7.1749 7.1749 7.5096 7.5096 7.6460 7.6460 8.0629 8.0629 8.1747 8.1747 k = 0.1870-0.5694 0.0000 ( 5449 PWs) bands (ev): 2.7523 2.7523 3.8335 3.8335 3.9657 3.9657 3.9939 3.9939 4.1116 4.1116 4.3540 4.3540 4.4823 4.4823 4.5434 4.5434 4.6072 4.6072 4.7161 4.7161 4.8470 4.8470 5.0898 5.0898 5.2255 5.2255 6.0324 6.0324 6.1551 6.1551 6.5943 6.5943 6.7046 6.7046 7.1624 7.1624 7.2167 7.2167 7.5162 7.5162 7.6249 7.6249 8.0648 8.0648 8.1487 8.1487 k = 0.1813-0.5522 0.0000 ( 5449 PWs) bands (ev): 2.6857 2.6857 3.8358 3.8358 3.9606 3.9606 3.9823 3.9823 4.1181 4.1181 4.3580 4.3580 4.4797 4.4797 4.5378 4.5378 4.5979 4.5979 4.7112 4.7112 4.8364 4.8364 5.0711 5.0711 5.2385 5.2385 6.0670 6.0670 6.1689 6.1689 6.5820 6.5820 6.7147 6.7147 7.1668 7.1668 7.2583 7.2583 7.5222 7.5222 7.6045 7.6045 8.0649 8.0649 8.1225 8.1225 k = 0.1757-0.5349 0.0000 ( 5451 PWs) bands (ev): 2.6167 2.6167 3.8373 3.8373 3.9526 3.9526 3.9760 3.9760 4.1247 4.1247 4.3615 4.3615 4.4735 4.4735 4.5358 4.5358 4.5870 4.5870 4.7057 4.7057 4.8258 4.8258 5.0539 5.0539 5.2485 5.2485 6.1044 6.1044 6.1806 6.1806 6.5717 6.5717 6.7267 6.7267 7.1701 7.1701 7.2984 7.2984 7.5284 7.5284 7.5860 7.5860 8.0624 8.0624 8.0976 8.0976 k = 0.1700-0.5177 0.0000 ( 5455 PWs) bands (ev): 2.5460 2.5460 3.8382 3.8382 3.9439 3.9439 3.9726 3.9726 4.1312 4.1312 4.3644 4.3644 4.4641 4.4641 4.5367 4.5367 4.5742 4.5742 4.7000 4.7000 4.8157 4.8157 5.0382 5.0382 5.2555 5.2555 6.1444 6.1444 6.1894 6.1894 6.5635 6.5635 6.7405 6.7405 7.1719 7.1719 7.3347 7.3347 7.5361 7.5361 7.5707 7.5707 8.0547 8.0547 8.0779 8.0779 k = 0.1643-0.5004 0.0000 ( 5455 PWs) bands (ev): 2.4741 2.4741 3.8386 3.8386 3.9362 3.9362 3.9702 3.9702 4.1374 4.1374 4.3665 4.3665 4.4523 4.4523 4.5393 4.5393 4.5598 4.5598 4.6941 4.6941 4.8067 4.8067 5.0238 5.0238 5.2594 5.2594 6.1866 6.1866 6.1949 6.1949 6.5581 6.5581 6.7561 6.7561 7.1719 7.1719 7.3641 7.3641 7.5447 7.5447 7.5628 7.5628 8.0386 8.0386 8.0674 8.0674 k = 0.1587-0.4832 0.0000 ( 5449 PWs) bands (ev): 2.4015 2.4015 3.8385 3.8385 3.9297 3.9297 3.9681 3.9681 4.1430 4.1430 4.3672 4.3672 4.4384 4.4384 4.5404 4.5404 4.5472 4.5472 4.6884 4.6884 4.7990 4.7990 5.0104 5.0104 5.2606 5.2606 6.1942 6.1942 6.2327 6.2327 6.5559 6.5559 6.7734 6.7734 7.1700 7.1700 7.3829 7.3829 7.5437 7.5437 7.5770 7.5770 8.0201 8.0201 8.0613 8.0613 k = 0.1530-0.4659 0.0000 ( 5457 PWs) bands (ev): 2.3288 2.3288 3.8381 3.8381 3.9242 3.9242 3.9663 3.9663 4.1478 4.1478 4.3656 4.3656 4.4232 4.4232 4.5278 4.5278 4.5491 4.5491 4.6829 4.6829 4.7925 4.7925 4.9978 4.9978 5.2590 5.2590 6.1891 6.1891 6.2802 6.2802 6.5571 6.5571 6.7924 6.7924 7.1663 7.1663 7.3896 7.3896 7.5406 7.5406 7.6075 7.6075 8.0033 8.0033 8.0562 8.0562 k = 0.1473-0.4486 0.0000 ( 5451 PWs) bands (ev): 2.2565 2.2565 3.8377 3.8377 3.9192 3.9192 3.9646 3.9646 4.1514 4.1514 4.3600 4.3600 4.4083 4.4083 4.5143 4.5143 4.5537 4.5537 4.6778 4.6778 4.7872 4.7872 4.9856 4.9856 5.2548 5.2548 6.1782 6.1782 6.3301 6.3301 6.5618 6.5618 6.8129 6.8129 7.1613 7.1613 7.3861 7.3861 7.5407 7.5407 7.6469 7.6469 7.9896 7.9896 8.0515 8.0515 k = 0.1417-0.4314 0.0000 ( 5453 PWs) bands (ev): 2.1848 2.1848 3.8374 3.8374 3.9143 3.9143 3.9630 3.9630 4.1534 4.1534 4.3477 4.3477 4.3966 4.3966 4.5030 4.5030 4.5586 4.5586 4.6730 4.6730 4.7828 4.7828 4.9736 4.9736 5.2483 5.2483 6.1617 6.1617 6.3819 6.3819 6.5696 6.5696 6.8348 6.8348 7.1559 7.1559 7.3752 7.3752 7.5445 7.5445 7.6919 7.6919 7.9792 7.9792 8.0475 8.0475 k = 0.1360-0.4141 0.0000 ( 5457 PWs) bands (ev): 2.1141 2.1141 3.8371 3.8371 3.9093 3.9093 3.9617 3.9617 4.1533 4.1533 4.3287 4.3287 4.3891 4.3891 4.4944 4.4944 4.5634 4.5634 4.6684 4.6684 4.7791 4.7791 4.9614 4.9614 5.2398 5.2398 6.1401 6.1401 6.4356 6.4356 6.5798 6.5798 6.8579 6.8579 7.1509 7.1509 7.3593 7.3593 7.5516 7.5516 7.7403 7.7403 7.9719 7.9719 8.0446 8.0446 k = 0.1303-0.3969 0.0000 ( 5453 PWs) bands (ev): 2.0447 2.0447 3.8370 3.8370 3.9040 3.9040 3.9605 3.9605 4.1503 4.1503 4.3062 4.3062 4.3844 4.3844 4.4883 4.4883 4.5681 4.5681 4.6639 4.6639 4.7761 4.7761 4.9490 4.9490 5.2294 5.2294 6.1142 6.1142 6.4908 6.4908 6.5916 6.5916 6.8822 6.8822 7.1470 7.1470 7.3402 7.3402 7.5612 7.5612 7.7904 7.7904 7.9676 7.9676 8.0434 8.0434 k = 0.1247-0.3796 0.0000 ( 5463 PWs) bands (ev): 1.9769 1.9769 3.8369 3.8369 3.8980 3.8980 3.9596 3.9596 4.1435 4.1435 4.2835 4.2835 4.3809 4.3809 4.4843 4.4843 4.5723 4.5723 4.6594 4.6594 4.7734 4.7734 4.9362 4.9362 5.2175 5.2175 6.0846 6.0846 6.5472 6.5472 6.6045 6.6045 6.9074 6.9074 7.1450 7.1450 7.3194 7.3194 7.5728 7.5728 7.8413 7.8413 7.9659 7.9659 8.0442 8.0442 k = 0.1190-0.3624 0.0000 ( 5465 PWs) bands (ev): 1.9109 1.9109 3.8367 3.8367 3.8915 3.8915 3.9587 3.9587 4.1324 4.1324 4.2627 4.2627 4.3784 4.3784 4.4820 4.4820 4.5761 4.5761 4.6551 4.6551 4.7711 4.7711 4.9231 4.9231 5.2042 5.2042 6.0522 6.0522 6.6042 6.6042 6.6179 6.6179 6.9333 6.9333 7.1451 7.1451 7.2978 7.2978 7.5859 7.5859 7.8920 7.8920 7.9668 7.9668 8.0474 8.0474 k = 0.1133-0.3451 0.0000 ( 5467 PWs) bands (ev): 1.8470 1.8470 3.8361 3.8361 3.8846 3.8846 3.9579 3.9579 4.1169 4.1169 4.2448 4.2448 4.3768 4.3768 4.4808 4.4808 4.5790 4.5790 4.6508 4.6508 4.7691 4.7691 4.9094 4.9094 5.1901 5.1901 6.0176 6.0176 6.6298 6.6298 6.6629 6.6629 6.9598 6.9598 7.1477 7.1477 7.2765 7.2765 7.6000 7.6000 7.9411 7.9411 7.9708 7.9708 8.0532 8.0532 k = 0.1077-0.3279 0.0000 ( 5467 PWs) bands (ev): 1.7853 1.7853 3.8347 3.8347 3.8776 3.8776 3.9570 3.9570 4.0978 4.0978 4.2298 4.2298 4.3763 4.3763 4.4804 4.4804 4.5808 4.5808 4.6470 4.6470 4.7673 4.7673 4.8954 4.8954 5.1753 5.1753 5.9815 5.9815 6.6420 6.6420 6.7205 6.7205 6.9869 6.9869 7.1528 7.1528 7.2562 7.2562 7.6151 7.6151 7.9697 7.9697 7.9958 7.9958 8.0618 8.0618 k = 0.1020-0.3106 0.0000 ( 5465 PWs) bands (ev): 1.7259 1.7259 3.8316 3.8316 3.8709 3.8709 3.9559 3.9559 4.0769 4.0769 4.2169 4.2169 4.3768 4.3768 4.4805 4.4805 4.5811 4.5811 4.6438 4.6438 4.7658 4.7658 4.8810 4.8810 5.1601 5.1601 5.9447 5.9447 6.6532 6.6532 6.7773 6.7773 7.0144 7.0144 7.1600 7.1600 7.2377 7.2377 7.6310 7.6310 7.9771 7.9771 8.0413 8.0413 8.0734 8.0734 k = 0.0963-0.2933 0.0000 ( 5467 PWs) bands (ev): 1.6690 1.6690 3.8260 3.8260 3.8655 3.8655 3.9541 3.9541 4.0558 4.0558 4.2052 4.2052 4.3784 4.3784 4.4808 4.4808 4.5795 4.5795 4.6416 4.6416 4.7645 4.7645 4.8663 4.8663 5.1449 5.1449 5.9075 5.9075 6.6634 6.6634 6.8318 6.8318 7.0425 7.0425 7.1692 7.1692 7.2220 7.2220 7.6479 7.6479 7.9843 7.9843 8.0812 8.0812 8.0925 8.0926 k = 0.0907-0.2761 0.0000 ( 5471 PWs) bands (ev): 1.6148 1.6148 3.8175 3.8175 3.8617 3.8617 3.9512 3.9512 4.0364 4.0364 4.1943 4.1943 4.3810 4.3810 4.4810 4.4810 4.5760 4.5760 4.6405 4.6405 4.7634 4.7634 4.8515 4.8515 5.1298 5.1298 5.8706 5.8706 6.6724 6.6724 6.8821 6.8821 7.0718 7.0718 7.1797 7.1797 7.2105 7.2105 7.6660 7.6660 7.9923 7.9923 8.1005 8.1005 8.1320 8.1320 k = 0.0850-0.2588 0.0000 ( 5467 PWs) bands (ev): 1.5634 1.5634 3.8062 3.8062 3.8593 3.8593 3.9465 3.9465 4.0201 4.0201 4.1838 4.1838 4.3844 4.3844 4.4811 4.4811 4.5706 4.5706 4.6404 4.6404 4.7624 4.7624 4.8367 4.8367 5.1153 5.1153 5.8344 5.8344 6.6804 6.6804 6.9254 6.9254 7.1023 7.1023 7.1910 7.1910 7.2053 7.2053 7.6854 7.6854 8.0010 8.0010 8.1182 8.1182 8.1718 8.1718 k = 0.0793-0.2416 0.0000 ( 5465 PWs) bands (ev): 1.5148 1.5148 3.7928 3.7928 3.8576 3.8576 3.9393 3.9393 4.0082 4.0082 4.1737 4.1737 4.3884 4.3884 4.4808 4.4808 4.5637 4.5637 4.6411 4.6411 4.7614 4.7614 4.8220 4.8220 5.1013 5.1013 5.7993 5.7993 6.6874 6.6874 6.9589 6.9589 7.1321 7.1321 7.2027 7.2027 7.2106 7.2106 7.7065 7.7065 8.0103 8.0103 8.1368 8.1368 8.2089 8.2089 k = 0.0737-0.2243 0.0000 ( 5471 PWs) bands (ev): 1.4692 1.4692 3.7779 3.7779 3.8563 3.8563 3.9296 3.9296 4.0007 4.0007 4.1640 4.1640 4.3929 4.3929 4.4800 4.4800 4.5558 4.5558 4.6422 4.6422 4.7605 4.7605 4.8078 4.8078 5.0882 5.0882 5.7655 5.7655 6.6935 6.6935 6.9812 6.9812 7.1553 7.1553 7.2162 7.2162 7.2316 7.2316 7.7292 7.7292 8.0200 8.0200 8.1558 8.1558 8.2427 8.2427 k = 0.0680-0.2071 0.0000 ( 5469 PWs) bands (ev): 1.4267 1.4267 3.7621 3.7621 3.8551 3.8551 3.9184 3.9184 3.9968 3.9968 4.1547 4.1547 4.3977 4.3977 4.4784 4.4784 4.5474 4.5474 4.6435 4.6435 4.7595 4.7595 4.7944 4.7944 5.0759 5.0759 5.7334 5.7334 6.6988 6.6988 6.9933 6.9933 7.1703 7.1703 7.2287 7.2287 7.2708 7.2708 7.7537 7.7537 8.0300 8.0300 8.1749 8.1749 8.2730 8.2730 k = 0.0623-0.1898 0.0000 ( 5471 PWs) bands (ev): 1.3873 1.3873 3.7459 3.7459 3.8537 3.8537 3.9068 3.9068 3.9952 3.9952 4.1461 4.1461 4.4027 4.4027 4.4760 4.4760 4.5390 4.5390 4.6448 4.6448 4.7581 4.7581 4.7823 4.7823 5.0647 5.0647 5.7033 5.7033 6.7034 6.7034 6.9979 6.9979 7.1821 7.1821 7.2405 7.2405 7.3195 7.3195 7.7798 7.7798 8.0401 8.0401 8.1934 8.1934 8.2995 8.2995 k = 0.0567-0.1726 0.0000 ( 5473 PWs) bands (ev): 1.3511 1.3511 3.7298 3.7298 3.8522 3.8522 3.8957 3.8957 3.9950 3.9950 4.1382 4.1382 4.4078 4.4078 4.4726 4.4726 4.5311 4.5311 4.6458 4.6458 4.7553 4.7553 4.7725 4.7725 5.0545 5.0545 5.6753 5.6753 6.7074 6.7074 6.9977 6.9977 7.1931 7.1931 7.2515 7.2515 7.3719 7.3719 7.8073 7.8073 8.0505 8.0505 8.2107 8.2107 8.3216 8.3216 k = 0.0510-0.1553 0.0000 ( 5469 PWs) bands (ev): 1.3181 1.3181 3.7142 3.7142 3.8505 3.8505 3.8853 3.8853 3.9955 3.9955 4.1312 4.1312 4.4128 4.4128 4.4681 4.4681 4.5240 4.5240 4.6464 4.6464 4.7499 4.7499 4.7666 4.7666 5.0454 5.0454 5.6495 5.6495 6.7108 6.7108 6.9948 6.9948 7.2033 7.2033 7.2616 7.2616 7.4251 7.4251 7.8359 7.8359 8.0612 8.0612 8.2264 8.2264 8.3385 8.3385 k = 0.0453-0.1380 0.0000 ( 5475 PWs) bands (ev): 1.2885 1.2885 3.6994 3.6994 3.8488 3.8488 3.8759 3.8759 3.9963 3.9963 4.1251 4.1251 4.4175 4.4175 4.4629 4.4629 4.5178 4.5178 4.6465 4.6465 4.7425 4.7425 4.7640 4.7640 5.0373 5.0373 5.6262 5.6262 6.7137 6.7137 6.9906 6.9906 7.2126 7.2126 7.2708 7.2708 7.4774 7.4774 7.8651 7.8651 8.0724 8.0724 8.2400 8.2400 8.3494 8.3494 k = 0.0397-0.1208 0.0000 ( 5477 PWs) bands (ev): 1.2623 1.2623 3.6858 3.6858 3.8470 3.8470 3.8675 3.8675 3.9972 3.9972 4.1201 4.1201 4.4215 4.4215 4.4574 4.4574 4.5126 4.5126 4.6461 4.6461 4.7352 4.7352 4.7629 4.7629 5.0303 5.0303 5.6055 5.6055 6.7161 6.7161 6.9860 6.9860 7.2208 7.2208 7.2791 7.2791 7.5275 7.5275 7.8945 7.8945 8.0844 8.0844 8.2510 8.2510 8.3534 8.3534 k = 0.0340-0.1035 0.0000 ( 5469 PWs) bands (ev): 1.2395 1.2395 3.6736 3.6736 3.8453 3.8453 3.8602 3.8602 3.9981 3.9981 4.1160 4.1160 4.4244 4.4244 4.4527 4.4527 4.5082 4.5082 4.6452 4.6452 4.7288 4.7288 4.7623 4.7623 5.0244 5.0244 5.5873 5.5873 6.7182 6.7182 6.9814 6.9814 7.2278 7.2278 7.2863 7.2863 7.5740 7.5740 7.9233 7.9233 8.0975 8.0975 8.2592 8.2592 8.3505 8.3505 k = 0.0283-0.0863 0.0000 ( 5477 PWs) bands (ev): 1.2201 1.2201 3.6630 3.6630 3.8437 3.8437 3.8540 3.8540 3.9987 3.9987 4.1128 4.1128 4.4253 4.4253 4.4499 4.4499 4.5044 4.5044 4.6439 4.6439 4.7238 4.7238 4.7619 4.7619 5.0194 5.0194 5.5719 5.5719 6.7199 6.7199 6.9772 6.9772 7.2335 7.2335 7.2925 7.2925 7.6160 7.6160 7.9507 7.9507 8.1123 8.1123 8.2643 8.2643 8.3410 8.3410 k = 0.0227-0.0690 0.0000 ( 5467 PWs) bands (ev): 1.2042 1.2042 3.6541 3.6541 3.8423 3.8423 3.8489 3.8489 3.9992 3.9992 4.1106 4.1106 4.4239 4.4239 4.4495 4.4495 4.5011 4.5011 4.6424 4.6424 4.7199 4.7199 4.7617 4.7617 5.0154 5.0154 5.5592 5.5592 6.7212 6.7212 6.9735 6.9735 7.2381 7.2381 7.2975 7.2975 7.6522 7.6522 7.9758 7.9758 8.1292 8.1292 8.2664 8.2664 8.3262 8.3262 k = 0.0170-0.0518 0.0000 ( 5479 PWs) bands (ev): 1.1918 1.1918 3.6471 3.6471 3.8410 3.8410 3.8449 3.8449 3.9995 3.9995 4.1090 4.1090 4.4213 4.4213 4.4507 4.4507 4.4983 4.4983 4.6409 4.6409 4.7172 4.7172 4.7616 4.7616 5.0123 5.0123 5.5493 5.5493 6.7222 6.7222 6.9706 6.9706 7.2416 7.2416 7.3015 7.3015 7.6816 7.6816 7.9975 7.9975 8.1483 8.1483 8.2655 8.2655 8.3078 8.3078 k = 0.0113-0.0345 0.0000 ( 5477 PWs) bands (ev): 1.1829 1.1829 3.6420 3.6420 3.8401 3.8401 3.8421 3.8421 3.9996 3.9996 4.1080 4.1080 4.4187 4.4187 4.4524 4.4524 4.4961 4.4961 4.6397 4.6397 4.7153 4.7153 4.7615 4.7615 5.0101 5.0101 5.5422 5.5422 6.7229 6.7229 6.9685 6.9685 7.2440 7.2440 7.3044 7.3044 7.7032 7.7032 8.0144 8.0144 8.1695 8.1695 8.2605 8.2605 8.2893 8.2893 k = 0.0057-0.0173 0.0000 ( 5473 PWs) bands (ev): 1.1776 1.1776 3.6390 3.6390 3.8394 3.8394 3.8405 3.8405 3.9997 3.9997 4.1075 4.1075 4.4169 4.4169 4.4537 4.4537 4.4947 4.4947 4.6389 4.6389 4.7143 4.7143 4.7615 4.7615 5.0088 5.0088 5.5379 5.5379 6.7233 6.7233 6.9672 6.9672 7.2455 7.2455 7.3061 7.3061 7.7164 7.7164 8.0253 8.0253 8.1911 8.1911 8.2479 8.2479 8.2779 8.2779 k = 0.0000 0.0000 0.0000 ( 5471 PWs) bands (ev): 1.1758 1.1758 3.6379 3.6379 3.8391 3.8391 3.8400 3.8400 3.9997 3.9997 4.1073 4.1073 4.4163 4.4163 4.4542 4.4542 4.4942 4.4942 4.6387 4.6387 4.7140 4.7140 4.7615 4.7615 5.0083 5.0083 5.5365 5.5365 6.7235 6.7235 6.9667 6.9667 7.2459 7.2459 7.3067 7.3067 7.7209 7.7209 8.0291 8.0291 8.2045 8.2045 8.2366 8.2366 8.2749 8.2749 k = 0.0000 0.0000 0.0000 ( 5471 PWs) bands (ev): 1.1758 1.1758 3.6379 3.6379 3.8391 3.8391 3.8400 3.8400 3.9997 3.9997 4.1073 4.1073 4.4163 4.4163 4.4542 4.4542 4.4942 4.4942 4.6387 4.6387 4.7140 4.7140 4.7615 4.7615 5.0083 5.0083 5.5365 5.5365 6.7235 6.7235 6.9667 6.9667 7.2459 7.2459 7.3067 7.3067 7.7209 7.7209 8.0291 8.0291 8.2045 8.2045 8.2366 8.2366 8.2749 8.2749 k = 0.0104-0.0142-0.0037 ( 5476 PWs) bands (ev): 1.1776 1.1776 3.6387 3.6387 3.8387 3.8387 3.8410 3.8410 3.9997 3.9997 4.1074 4.1074 4.4166 4.4166 4.4538 4.4538 4.4945 4.4945 4.6390 4.6390 4.7143 4.7143 4.7616 4.7616 5.0090 5.0090 5.5375 5.5375 6.7231 6.7231 6.9672 6.9672 7.2447 7.2447 7.3065 7.3065 7.7173 7.7173 8.0254 8.0254 8.1927 8.1927 8.2469 8.2469 8.2776 8.2776 k = 0.0208-0.0283-0.0073 ( 5478 PWs) bands (ev): 1.1827 1.1827 3.6410 3.6410 3.8383 3.8383 3.8427 3.8427 3.9997 3.9997 4.1078 4.1078 4.4173 4.4173 4.4528 4.4528 4.4954 4.4954 4.6399 4.6399 4.7152 4.7152 4.7621 4.7621 5.0110 5.0110 5.5406 5.5406 6.7219 6.7219 6.9685 6.9685 7.2412 7.2412 7.3061 7.3061 7.7068 7.7068 8.0148 8.0148 8.1737 8.1737 8.2584 8.2584 8.2882 8.2882 k = 0.0312-0.0425-0.0110 ( 5478 PWs) bands (ev): 1.1914 1.1914 3.6448 3.6448 3.8383 3.8383 3.8451 3.8451 3.9998 3.9998 4.1085 4.1085 4.4185 4.4185 4.4515 4.4515 4.4969 4.4969 4.6414 4.6414 4.7167 4.7167 4.7630 4.7630 5.0143 5.0143 5.5456 5.5456 6.7199 6.7199 6.9708 6.9708 7.2357 7.2357 7.3049 7.3049 7.6895 7.6895 7.9982 7.9982 8.1554 8.1554 8.2625 8.2625 8.3062 8.3062 k = 0.0417-0.0566-0.0146 ( 5477 PWs) bands (ev): 1.2034 1.2034 3.6500 3.6500 3.8385 3.8385 3.8482 3.8482 3.9998 3.9998 4.1095 4.1095 4.4196 4.4196 4.4502 4.4502 4.4987 4.4987 4.6430 4.6430 4.7189 4.7189 4.7643 4.7643 5.0192 5.0192 5.5527 5.5527 6.7171 6.7171 6.9738 6.9738 7.2283 7.2283 7.3027 7.3027 7.6662 7.6662 7.9770 7.9770 8.1392 8.1392 8.2627 8.2627 8.3246 8.3246 k = 0.0521-0.0708-0.0183 ( 5481 PWs) bands (ev): 1.2189 1.2189 3.6567 3.6567 3.8388 3.8388 3.8519 3.8519 3.9998 3.9998 4.1110 4.1110 4.4203 4.4203 4.4495 4.4495 4.5007 4.5007 4.6447 4.6447 4.7215 4.7215 4.7663 4.7663 5.0257 5.0257 5.5617 5.5617 6.7135 6.7135 6.9777 6.9777 7.2194 7.2194 7.2990 7.2990 7.6375 7.6375 7.9528 7.9528 8.1248 8.1248 8.2606 8.2606 8.3402 8.3402 k = 0.0625-0.0849-0.0220 ( 5480 PWs) bands (ev): 1.2377 1.2377 3.6646 3.6646 3.8393 3.8393 3.8564 3.8564 3.9998 3.9998 4.1130 4.1130 4.4200 4.4200 4.4500 4.4500 4.5030 4.5030 4.6460 4.6460 4.7244 4.7244 4.7690 4.7690 5.0341 5.0341 5.5725 5.5725 6.7092 6.7092 6.9823 6.9823 7.2092 7.2092 7.2935 7.2935 7.6045 7.6045 7.9268 7.9268 8.1119 8.1119 8.2564 8.2564 8.3510 8.3510 k = 0.0729-0.0991-0.0256 ( 5483 PWs) bands (ev): 1.2599 1.2599 3.6739 3.6739 3.8399 3.8399 3.8615 3.8615 3.9999 3.9999 4.1156 4.1156 4.4185 4.4185 4.4520 4.4520 4.5053 4.5053 4.6469 4.6469 4.7274 4.7274 4.7726 4.7726 5.0445 5.0445 5.5851 5.5851 6.7040 6.7040 6.9874 6.9874 7.1976 7.1976 7.2858 7.2858 7.5681 7.5681 7.9000 7.9000 8.1000 8.1000 8.2500 8.2500 8.3561 8.3561 k = 0.0833-0.1132-0.0293 ( 5480 PWs) bands (ev): 1.2854 1.2854 3.6842 3.6842 3.8405 3.8405 3.8673 3.8673 4.0000 4.0000 4.1188 4.1188 4.4159 4.4159 4.4551 4.4551 4.5079 4.5079 4.6472 4.6472 4.7301 4.7301 4.7771 4.7771 5.0573 5.0573 5.5994 5.5994 6.6981 6.6981 6.9931 6.9931 7.1847 7.1847 7.2757 7.2757 7.5294 7.5294 7.8732 7.8732 8.0887 8.0887 8.2417 8.2417 8.3553 8.3553 k = 0.0938-0.1274-0.0330 ( 5478 PWs) bands (ev): 1.3141 1.3141 3.6955 3.6955 3.8411 3.8411 3.8739 3.8739 4.0002 4.0002 4.1226 4.1226 4.4126 4.4126 4.4590 4.4590 4.5108 4.5108 4.6470 4.6470 4.7325 4.7325 4.7824 4.7824 5.0726 5.0726 5.6153 5.6153 6.6914 6.6914 6.9989 6.9989 7.1704 7.1704 7.2633 7.2633 7.4898 7.4898 7.8468 7.8468 8.0775 8.0775 8.2317 8.2317 8.3487 8.3487 k = 0.1042-0.1415-0.0366 ( 5479 PWs) bands (ev): 1.3461 1.3461 3.7076 3.7076 3.8417 3.8417 3.8811 3.8811 4.0006 4.0006 4.1270 4.1270 4.4088 4.4088 4.4631 4.4631 4.5143 4.5143 4.6461 4.6461 4.7343 4.7343 4.7883 4.7883 5.0905 5.0905 5.6326 5.6326 6.6839 6.6839 7.0046 7.0046 7.1545 7.1545 7.2485 7.2485 7.4502 7.4502 7.8211 7.8211 8.0662 8.0662 8.2200 8.2200 8.3371 8.3372 k = 0.1146-0.1557-0.0403 ( 5474 PWs) bands (ev): 1.3813 1.3813 3.7202 3.7202 3.8424 3.8424 3.8889 3.8889 4.0013 4.0013 4.1319 4.1319 4.4050 4.4050 4.4669 4.4669 4.5184 4.5184 4.6448 4.6448 4.7358 4.7358 4.7944 4.7944 5.1111 5.1111 5.6511 5.6511 6.6755 6.6755 7.0095 7.0095 7.1368 7.1368 7.2319 7.2319 7.4121 7.4121 7.7963 7.7963 8.0547 8.0547 8.2069 8.2069 8.3215 8.3215 k = 0.1250-0.1698-0.0439 ( 5473 PWs) bands (ev): 1.4195 1.4195 3.7330 3.7330 3.8434 3.8434 3.8973 3.8973 4.0024 4.0024 4.1374 4.1374 4.4012 4.4012 4.4700 4.4700 4.5234 4.5234 4.6431 4.6431 4.7370 4.7370 4.8005 4.8005 5.1344 5.1344 5.6707 5.6707 6.6662 6.6662 7.0122 7.0122 7.1177 7.1177 7.2141 7.2141 7.3764 7.3764 7.7723 7.7723 8.0428 8.0428 8.1926 8.1926 8.3028 8.3028 k = 0.1354-0.1840-0.0476 ( 5470 PWs) bands (ev): 1.4608 1.4608 3.7456 3.7456 3.8446 3.8446 3.9061 3.9061 4.0041 4.0041 4.1433 4.1433 4.3975 4.3975 4.4723 4.4723 4.5294 4.5294 4.6411 4.6411 4.7379 4.7379 4.8064 4.8064 5.1602 5.1602 5.6913 5.6913 6.6560 6.6560 7.0102 7.0102 7.0986 7.0986 7.1963 7.1963 7.3442 7.3442 7.7493 7.7493 8.0304 8.0305 8.1770 8.1770 8.2817 8.2817 k = 0.1458-0.1981-0.0513 ( 5470 PWs) bands (ev): 1.5050 1.5050 3.7577 3.7577 3.8464 3.8464 3.9153 3.9153 4.0067 4.0067 4.1495 4.1495 4.3943 4.3943 4.4736 4.4736 4.5362 4.5362 4.6390 4.6390 4.7387 4.7387 4.8119 4.8119 5.1884 5.1884 5.7126 5.7126 6.6447 6.6447 6.9993 6.9993 7.0827 7.0827 7.1798 7.1798 7.3162 7.3162 7.7270 7.7270 8.0178 8.0178 8.1601 8.1601 8.2589 8.2589 k = 0.1562-0.2123-0.0549 ( 5465 PWs) bands (ev): 1.5521 1.5521 3.7687 3.7687 3.8488 3.8488 3.9243 3.9243 4.0104 4.0104 4.1561 4.1561 4.3914 4.3914 4.4739 4.4739 4.5437 4.5437 4.6368 4.6368 4.7395 4.7395 4.8172 4.8172 5.2186 5.2186 5.7344 5.7344 6.6321 6.6321 6.9768 6.9768 7.0714 7.0714 7.1663 7.1663 7.2927 7.2927 7.7052 7.7052 8.0047 8.0047 8.1417 8.1417 8.2351 8.2351 k = 0.1667-0.2264-0.0586 ( 5462 PWs) bands (ev): 1.6019 1.6019 3.7784 3.7784 3.8522 3.8522 3.9330 3.9330 4.0158 4.0158 4.1629 4.1629 4.3890 4.3890 4.4734 4.4734 4.5515 4.5515 4.6348 4.6348 4.7403 4.7403 4.8221 4.8221 5.2504 5.2504 5.7566 5.7566 6.6183 6.6183 6.9449 6.9449 7.0620 7.0620 7.1571 7.1571 7.2741 7.2741 7.6840 7.6840 7.9914 7.9914 8.1215 8.1215 8.2109 8.2109 k = 0.1771-0.2406-0.0622 ( 5464 PWs) bands (ev): 1.6544 1.6544 3.7864 3.7864 3.8564 3.8564 3.9406 3.9406 4.0231 4.0231 4.1699 4.1699 4.3873 4.3873 4.4723 4.4723 4.5590 4.5590 4.6332 4.6332 4.7411 4.7411 4.8268 4.8268 5.2834 5.2834 5.7790 5.7790 6.6029 6.6029 6.9074 6.9074 7.0508 7.0508 7.1528 7.1528 7.2604 7.2604 7.6631 7.6631 7.9777 7.9777 8.0991 8.0991 8.1872 8.1872 k = 0.1875-0.2547-0.0659 ( 5459 PWs) bands (ev): 1.7094 1.7094 3.7928 3.7928 3.8613 3.8613 3.9471 3.9471 4.0327 4.0327 4.1773 4.1773 4.3861 4.3861 4.4706 4.4706 4.5658 4.5658 4.6326 4.6326 4.7421 4.7421 4.8315 4.8315 5.3171 5.3171 5.8014 5.8014 6.5860 6.5860 6.8669 6.8669 7.0368 7.0368 7.1523 7.1523 7.2520 7.2520 7.6424 7.6424 7.9637 7.9637 8.0743 8.0743 8.1649 8.1649 k = 0.1979-0.2689-0.0696 ( 5459 PWs) bands (ev): 1.7668 1.7668 3.7978 3.7978 3.8665 3.8665 3.9521 3.9521 4.0441 4.0441 4.1853 4.1853 4.3856 4.3856 4.4686 4.4686 4.5711 4.5711 4.6334 4.6334 4.7432 4.7432 4.8363 4.8363 5.3511 5.3511 5.8239 5.8239 6.5674 6.5674 6.8251 6.8251 7.0209 7.0209 7.1539 7.1539 7.2488 7.2488 7.6218 7.6218 7.9493 7.9493 8.0473 8.0473 8.1444 8.1444 k = 0.2083-0.2830-0.0732 ( 5462 PWs) bands (ev): 1.8265 1.8265 3.8019 3.8019 3.8716 3.8716 3.9560 3.9560 4.0568 4.0568 4.1940 4.1940 4.3856 4.3856 4.4664 4.4664 4.5746 4.5746 4.6359 4.6359 4.7445 4.7445 4.8412 4.8412 5.3847 5.3847 5.8463 5.8463 6.5470 6.5470 6.7829 6.7829 7.0041 7.0041 7.1565 7.1565 7.2505 7.2505 7.6012 7.6012 7.9346 7.9346 8.0188 8.0188 8.1258 8.1258 k = 0.2188-0.2972-0.0769 ( 5463 PWs) bands (ev): 1.8882 1.8882 3.8054 3.8054 3.8762 3.8762 3.9591 3.9591 4.0697 4.0697 4.2041 4.2041 4.3860 4.3860 4.4641 4.4641 4.5761 4.5761 4.6404 4.6404 4.7460 4.7460 4.8464 4.8464 5.4174 5.4174 5.8686 5.8686 6.5249 6.5249 6.7410 6.7410 6.9869 6.9869 7.1597 7.1597 7.2562 7.2562 7.5805 7.5805 7.9193 7.9193 7.9900 7.9900 8.1088 8.1088 k = 0.2292-0.3113-0.0806 ( 5463 PWs) bands (ev): 1.9518 1.9518 3.8087 3.8087 3.8798 3.8798 3.9618 3.9618 4.0820 4.0820 4.2157 4.2157 4.3867 4.3867 4.4621 4.4621 4.5757 4.5757 4.6464 4.6464 4.7478 4.7478 4.8521 4.8521 5.4486 5.4486 5.8908 5.8908 6.5014 6.5014 6.6998 6.6998 6.9699 6.9699 7.1639 7.1639 7.2645 7.2645 7.5595 7.5595 7.9030 7.9030 7.9623 7.9623 8.0931 8.0931 k = 0.2396-0.3255-0.0842 ( 5462 PWs) bands (ev): 2.0171 2.0171 3.8121 3.8121 3.8824 3.8824 3.9642 3.9642 4.0926 4.0926 4.2294 4.2294 4.3875 4.3875 4.4604 4.4604 4.5741 4.5741 4.6537 4.6537 4.7498 4.7498 4.8583 4.8583 5.4777 5.4777 5.9132 5.9132 6.4767 6.4767 6.6598 6.6598 6.9532 6.9532 7.1698 7.1698 7.2740 7.2740 7.5382 7.5382 7.8850 7.8850 7.9377 7.9377 8.0786 8.0786 k = 0.2500-0.3396-0.0879 ( 5458 PWs) bands (ev): 2.0839 2.0839 3.8159 3.8159 3.8838 3.8838 3.9666 3.9666 4.1012 4.1012 4.2451 4.2451 4.3880 4.3880 4.4595 4.4595 4.5716 4.5716 4.6617 4.6617 4.7521 4.7521 4.8651 4.8651 5.5041 5.5041 5.9356 5.9356 6.4512 6.4512 6.6210 6.6210 6.9369 6.9369 7.1777 7.1777 7.2836 7.2836 7.5166 7.5166 7.8642 7.8642 7.9184 7.9184 8.0648 8.0648 k = 0.2604-0.3538-0.0915 ( 5460 PWs) bands (ev): 2.1520 2.1520 3.8202 3.8202 3.8840 3.8840 3.9692 3.9692 4.1076 4.1076 4.2624 4.2624 4.3882 4.3882 4.4594 4.4594 4.5688 4.5688 4.6702 4.6702 4.7547 4.7547 4.8725 4.8725 5.5273 5.5273 5.9580 5.9580 6.4254 6.4254 6.5836 6.5836 6.9211 6.9211 7.1877 7.1877 7.2919 7.2919 7.4946 7.4946 7.8408 7.8408 7.9052 7.9052 8.0518 8.0518 k = 0.2708-0.3679-0.0952 ( 5458 PWs) bands (ev): 2.2210 2.2210 3.8251 3.8251 3.8832 3.8832 3.9718 3.9718 4.1119 4.1119 4.2805 4.2805 4.3878 4.3878 4.4604 4.4604 4.5659 4.5659 4.6790 4.6790 4.7577 4.7577 4.8805 4.8805 5.5469 5.5469 5.9803 5.9803 6.3996 6.3996 6.5480 6.5480 6.9058 6.9058 7.2000 7.2000 7.2981 7.2981 7.4725 7.4725 7.8159 7.8159 7.8979 7.8979 8.0392 8.0392 k = 0.2812-0.3821-0.0989 ( 5456 PWs) bands (ev): 2.2906 2.2906 3.8308 3.8308 3.8814 3.8814 3.9746 3.9746 4.1145 4.1145 4.2986 4.2986 4.3871 4.3871 4.4624 4.4624 4.5633 4.5633 4.6880 4.6880 4.7611 4.7611 4.8892 4.8892 5.5627 5.5627 6.0020 6.0020 6.3742 6.3742 6.5144 6.5144 6.8911 6.8911 7.2141 7.2141 7.3013 7.3013 7.4506 7.4506 7.7906 7.7906 7.8959 7.8959 8.0271 8.0271 k = 0.2917-0.3962-0.1025 ( 5450 PWs) bands (ev): 2.3606 2.3606 3.8371 3.8371 3.8792 3.8792 3.9773 3.9773 4.1158 4.1158 4.3152 4.3152 4.3864 4.3864 4.4653 4.4653 4.5614 4.5614 4.6970 4.6970 4.7653 4.7653 4.8984 4.8984 5.5746 5.5746 6.0225 6.0225 6.3492 6.3492 6.4834 6.4834 6.8771 6.8771 7.2298 7.2298 7.3009 7.3009 7.4294 7.4294 7.7655 7.7655 7.8990 7.8990 8.0153 8.0153 k = 0.3021-0.4104-0.1062 ( 5446 PWs) bands (ev): 2.4304 2.4304 3.8436 3.8436 3.8773 3.8773 3.9801 3.9801 4.1161 4.1161 4.3290 4.3290 4.3867 4.3867 4.4689 4.4689 4.5605 4.5605 4.7057 4.7057 4.7705 4.7705 4.9082 4.9082 5.5827 5.5827 6.0408 6.0408 6.3244 6.3244 6.4562 6.4562 6.8639 6.8639 7.2464 7.2464 7.2969 7.2969 7.4095 7.4095 7.7409 7.7409 7.9068 7.9068 8.0039 8.0039 k = 0.3125-0.4245-0.1099 ( 5441 PWs) bands (ev): 2.4998 2.4998 3.8489 3.8489 3.8773 3.8773 3.9829 3.9829 4.1155 4.1155 4.3384 4.3384 4.3890 4.3890 4.4729 4.4729 4.5612 4.5612 4.7139 4.7139 4.7768 4.7768 4.9186 4.9186 5.5873 5.5873 6.0557 6.0557 6.2993 6.2993 6.4340 6.4340 6.8516 6.8516 7.2624 7.2624 7.2900 7.2900 7.3917 7.3917 7.7169 7.7169 7.9188 7.9188 7.9930 7.9930 k = 0.3229-0.4387-0.1135 ( 5447 PWs) bands (ev): 2.5683 2.5683 3.8505 3.8505 3.8820 3.8820 3.9856 3.9856 4.1144 4.1144 4.3426 4.3426 4.3936 4.3936 4.4767 4.4767 4.5640 4.5640 4.7213 4.7213 4.7846 4.7846 4.9296 4.9296 5.5886 5.5886 6.0662 6.0662 6.2731 6.2731 6.4180 6.4180 6.8404 6.8404 7.2701 7.2701 7.2875 7.2875 7.3769 7.3769 7.6937 7.6937 7.9341 7.9341 7.9826 7.9826 k = 0.3333-0.4528-0.1172 ( 5450 PWs) bands (ev): 2.6354 2.6354 3.8481 3.8481 3.8918 3.8918 3.9883 3.9883 4.1130 4.1130 4.3426 4.3426 4.3994 4.3994 4.4801 4.4801 4.5693 4.5693 4.7277 4.7277 4.7939 4.7939 4.9412 4.9412 5.5870 5.5870 6.0711 6.0711 6.2458 6.2458 6.4089 6.4089 6.8305 6.8305 7.2597 7.2597 7.2979 7.2979 7.3667 7.3667 7.6714 7.6714 7.9512 7.9512 7.9736 7.9736 k = 0.3438-0.4670-0.1208 ( 5446 PWs) bands (ev): 2.7005 2.7005 3.8437 3.8437 3.9052 3.9052 3.9912 3.9912 4.1113 4.1113 4.3403 4.3403 4.4047 4.4047 4.4827 4.4827 4.5775 4.5775 4.7331 4.7331 4.8044 4.8044 4.9535 4.9535 5.5829 5.5829 6.0693 6.0693 6.2182 6.2182 6.4061 6.4061 6.8221 6.8221 7.2445 7.2445 7.3058 7.3058 7.3641 7.3641 7.6501 7.6501 7.9592 7.9592 7.9762 7.9762 k = 0.3542-0.4811-0.1245 ( 5447 PWs) bands (ev): 2.7632 2.7632 3.8382 3.8382 3.9208 3.9208 3.9944 3.9944 4.1094 4.1094 4.3366 4.3366 4.4086 4.4086 4.4844 4.4844 4.5885 4.5885 4.7377 4.7377 4.8156 4.8156 4.9666 4.9666 5.5767 5.5767 6.0599 6.0599 6.1920 6.1920 6.4082 6.4082 6.8154 6.8154 7.2275 7.2275 7.3074 7.3074 7.3702 7.3702 7.6300 7.6300 7.9526 7.9526 7.9950 7.9950 k = 0.3646-0.4953-0.1282 ( 5450 PWs) bands (ev): 2.8229 2.8229 3.8321 3.8321 3.9377 3.9377 3.9986 3.9986 4.1075 4.1075 4.3323 4.3323 4.4109 4.4109 4.4853 4.4853 4.6020 4.6020 4.7416 4.7416 4.8270 4.8270 4.9805 4.9805 5.5687 5.5687 6.0418 6.0418 6.1696 6.1696 6.4133 6.4133 6.8106 6.8106 7.2095 7.2095 7.3060 7.3060 7.3815 7.3815 7.6113 7.6113 7.9455 7.9455 8.0151 8.0151 k = 0.3750-0.5094-0.1318 ( 5452 PWs) bands (ev): 2.8790 2.8790 3.8259 3.8259 3.9543 3.9543 4.0050 4.0050 4.1057 4.1057 4.3278 4.3278 4.4116 4.4116 4.4858 4.4858 4.6176 4.6176 4.7452 4.7452 4.8380 4.8380 4.9951 4.9951 5.5592 5.5592 6.0149 6.0149 6.1521 6.1521 6.4197 6.4197 6.8078 6.8078 7.1906 7.1906 7.3054 7.3054 7.3941 7.3941 7.5941 7.5941 7.9394 7.9394 8.0344 8.0344 k = 0.3854-0.5236-0.1355 ( 5451 PWs) bands (ev): 2.9313 2.9313 3.8196 3.8196 3.9680 3.9680 4.0161 4.0161 4.1041 4.1041 4.3232 4.3232 4.4108 4.4108 4.4860 4.4860 4.6352 4.6352 4.7488 4.7488 4.8483 4.8483 5.0104 5.0104 5.5486 5.5486 5.9807 5.9807 6.1392 6.1392 6.4261 6.4261 6.8073 6.8073 7.1709 7.1709 7.3077 7.3077 7.4061 7.4061 7.5787 7.5787 7.9346 7.9346 8.0516 8.0516 k = 0.3958-0.5377-0.1391 ( 5448 PWs) bands (ev): 2.9792 2.9792 3.8134 3.8134 3.9769 3.9769 4.0331 4.0331 4.1029 4.1029 4.3188 4.3188 4.4088 4.4088 4.4860 4.4860 4.6542 4.6542 4.7528 4.7528 4.8575 4.8575 5.0259 5.0259 5.5371 5.5371 5.9414 5.9414 6.1297 6.1297 6.4314 6.4314 6.8091 6.8091 7.1506 7.1506 7.3135 7.3135 7.4164 7.4164 7.5652 7.5652 7.9311 7.9311 8.0658 8.0658 k = 0.4062-0.5519-0.1428 ( 5445 PWs) bands (ev): 3.0224 3.0224 3.8073 3.8073 3.9819 3.9819 4.0541 4.0541 4.1027 4.1027 4.3146 4.3146 4.4057 4.4057 4.4860 4.4860 4.6743 4.6743 4.7577 4.7577 4.8656 4.8656 5.0413 5.0413 5.5248 5.5248 5.8989 5.8989 6.1225 6.1225 6.4354 6.4354 6.8133 6.8133 7.1298 7.1298 7.3228 7.3228 7.4247 7.4247 7.5542 7.5542 7.9288 7.9288 8.0758 8.0758 k = 0.4167-0.5660-0.1465 ( 5447 PWs) bands (ev): 3.0609 3.0609 3.8016 3.8016 3.9848 3.9848 4.0746 4.0746 4.1058 4.1058 4.3108 4.3108 4.4018 4.4018 4.4859 4.4859 4.6942 4.6942 4.7649 4.7649 4.8726 4.8726 5.0559 5.0559 5.5120 5.5120 5.8548 5.8548 6.1169 6.1169 6.4377 6.4377 6.8197 6.8197 7.1086 7.1086 7.3349 7.3349 7.4309 7.4309 7.5459 7.5459 7.9271 7.9271 8.0803 8.0803 k = 0.4271-0.5802-0.1501 ( 5448 PWs) bands (ev): 3.0944 3.0944 3.7963 3.7963 3.9866 3.9866 4.0862 4.0862 4.1185 4.1185 4.3074 4.3074 4.3972 4.3972 4.4858 4.4858 4.7117 4.7117 4.7766 4.7766 4.8786 4.8786 5.0692 5.0692 5.4986 5.4986 5.8106 5.8106 6.1126 6.1126 6.4387 6.4387 6.8283 6.8283 7.0872 7.0872 7.3489 7.3489 7.4350 7.4350 7.5410 7.5410 7.9253 7.9253 8.0784 8.0784 k = 0.4375-0.5943-0.1538 ( 5453 PWs) bands (ev): 3.1232 3.1232 3.7915 3.7915 3.9878 3.9878 4.0890 4.0890 4.1395 4.1395 4.3046 4.3046 4.3920 4.3920 4.4857 4.4857 4.7244 4.7244 4.7949 4.7949 4.8841 4.8841 5.0802 5.0802 5.4850 5.4850 5.7677 5.7677 6.1093 6.1093 6.4385 6.4385 6.8389 6.8389 7.0658 7.0658 7.3632 7.3632 7.4372 7.4372 7.5401 7.5401 7.9223 7.9223 8.0705 8.0705 k = 0.4479-0.6085-0.1575 ( 5455 PWs) bands (ev): 3.1471 3.1471 3.7873 3.7873 3.9886 3.9886 4.0894 4.0894 4.1617 4.1617 4.3024 4.3024 4.3864 4.3864 4.4856 4.4856 4.7322 4.7322 4.8187 4.8187 4.8898 4.8898 5.0881 5.0881 5.4711 5.4711 5.7278 5.7278 6.1067 6.1067 6.4375 6.4375 6.8512 6.8512 7.0445 7.0445 7.3764 7.3764 7.4380 7.4380 7.5437 7.5437 7.9167 7.9167 8.0593 8.0593 k = 0.4583-0.6226-0.1611 ( 5460 PWs) bands (ev): 3.1664 3.1664 3.7836 3.7836 3.9891 3.9891 4.0891 4.0891 4.1820 4.1820 4.3009 4.3009 4.3807 4.3807 4.4855 4.4855 4.7368 4.7368 4.8439 4.8439 4.8973 4.8973 5.0920 5.0920 5.4576 5.4576 5.6925 5.6925 6.1047 6.1047 6.4362 6.4362 6.8650 6.8650 7.0235 7.0235 7.3871 7.3871 7.4378 7.4378 7.5518 7.5518 7.9076 7.9076 8.0484 8.0484 k = 0.4688-0.6368-0.1648 ( 5461 PWs) bands (ev): 3.1813 3.1813 3.7808 3.7808 3.9895 3.9895 4.0887 4.0887 4.1990 4.1990 4.3001 4.3001 4.3752 4.3752 4.4854 4.4854 4.7395 4.7395 4.8638 4.8638 4.9106 4.9106 5.0914 5.0914 5.4450 5.4450 5.6636 5.6636 6.1033 6.1033 6.4347 6.4347 6.8799 6.8799 7.0031 7.0031 7.3949 7.3949 7.4371 7.4371 7.5630 7.5630 7.8952 7.8952 8.0402 8.0402 k = 0.4792-0.6509-0.1684 ( 5457 PWs) bands (ev): 3.1918 3.1918 3.7787 3.7787 3.9898 3.9898 4.0883 4.0883 4.2119 4.2119 4.3000 4.3000 4.3704 4.3704 4.4853 4.4853 4.7412 4.7412 4.8742 4.8742 4.9307 4.9307 5.0866 5.0866 5.4345 5.4345 5.6423 5.6423 6.1024 6.1024 6.4335 6.4335 6.8953 6.8953 6.9838 6.9838 7.3999 7.3999 7.4361 7.4361 7.5748 7.5748 7.8821 7.8821 8.0353 8.0353 k = 0.4896-0.6651-0.1721 ( 5462 PWs) bands (ev): 3.1980 3.1980 3.7774 3.7774 3.9899 3.9899 4.0881 4.0881 4.2199 4.2199 4.3003 4.3003 4.3670 4.3670 4.4853 4.4853 4.7421 4.7421 4.8784 4.8784 4.9495 4.9495 5.0801 5.0801 5.4275 5.4275 5.6292 5.6292 6.1018 6.1018 6.4327 6.4327 6.9096 6.9096 6.9672 6.9672 7.4026 7.4026 7.4354 7.4354 7.5840 7.5840 7.8720 7.8720 8.0329 8.0329 k = 0.5000-0.6792-0.1758 ( 5456 PWs) bands (ev): 3.2001 3.2001 3.7770 3.7770 3.9900 3.9900 4.0880 4.0880 4.2226 4.2226 4.3005 4.3005 4.3658 4.3658 4.4853 4.4853 4.7424 4.7424 4.8796 4.8796 4.9573 4.9573 5.0768 5.0768 5.4250 5.4250 5.6249 5.6249 6.1017 6.1017 6.4324 6.4324 6.9169 6.9169 6.9592 6.9592 7.4035 7.4035 7.4352 7.4352 7.5875 7.5875 7.8681 7.8681 8.0322 8.0322 k = 0.5000-0.6792 0.2366 ( 5456 PWs) bands (ev): 3.1841 3.1841 3.7836 3.7836 3.9423 3.9423 4.1011 4.1011 4.2711 4.2711 4.3056 4.3056 4.4157 4.4157 4.5448 4.5448 4.7322 4.7322 4.8387 4.8387 4.9034 4.9034 4.9335 4.9335 5.2149 5.2149 5.9067 5.9067 6.4832 6.4832 6.6015 6.6015 6.9899 6.9899 7.0277 7.0277 7.1291 7.1291 7.2734 7.2734 7.3728 7.3728 7.5482 7.5482 8.1255 8.1255 k = 0.4896-0.6651 0.2316 ( 5455 PWs) bands (ev): 3.1822 3.1822 3.7838 3.7838 3.9422 3.9422 4.1011 4.1011 4.2708 4.2708 4.3048 4.3048 4.4160 4.4160 4.5446 4.5446 4.7317 4.7317 4.8272 4.8272 4.8946 4.8946 4.9526 4.9526 5.2134 5.2134 5.9089 5.9089 6.4848 6.4848 6.6022 6.6022 6.9815 6.9815 7.0292 7.0292 7.1316 7.1316 7.2740 7.2740 7.3728 7.3728 7.5526 7.5526 8.1258 8.1258 k = 0.4792-0.6509 0.2267 ( 5457 PWs) bands (ev): 3.1766 3.1766 3.7844 3.7844 3.9421 3.9421 4.1011 4.1011 4.2698 4.2698 4.3027 4.3027 4.4168 4.4168 4.5441 4.5441 4.7293 4.7293 4.8001 4.8001 4.8875 4.8875 4.9838 4.9838 5.2092 5.2092 5.9154 5.9154 6.4894 6.4894 6.6041 6.6041 6.9612 6.9612 7.0308 7.0308 7.1371 7.1371 7.2755 7.2755 7.3736 7.3736 7.5653 7.5653 8.1268 8.1268 k = 0.4688-0.6368 0.2218 ( 5455 PWs) bands (ev): 3.1671 3.1671 3.7855 3.7855 3.9417 3.9417 4.1010 4.1010 4.2672 4.2672 4.2998 4.2998 4.4180 4.4180 4.5432 4.5432 4.7222 4.7222 4.7713 4.7713 4.8838 4.8838 5.0148 5.0148 5.2027 5.2027 5.9259 5.9259 6.4969 6.4969 6.6067 6.6067 6.9353 6.9353 7.0306 7.0306 7.1427 7.1427 7.2759 7.2759 7.3779 7.3779 7.5848 7.5848 8.1281 8.1281 k = 0.4583-0.6226 0.2169 ( 5453 PWs) bands (ev): 3.1537 3.1537 3.7869 3.7869 3.9413 3.9413 4.1007 4.1007 4.2621 4.2621 4.2973 4.2973 4.4197 4.4197 4.5417 4.5417 4.7035 4.7035 4.7534 4.7534 4.8809 4.8809 5.0421 5.0421 5.1951 5.1951 5.9401 5.9401 6.5073 6.5073 6.6091 6.6091 6.9077 6.9077 7.0283 7.0283 7.1475 7.1475 7.2728 7.2728 7.3882 7.3882 7.6094 7.6094 8.1297 8.1297 k = 0.4479-0.6085 0.2119 ( 5457 PWs) bands (ev): 3.1361 3.1361 3.7887 3.7887 3.9407 3.9407 4.1000 4.1000 4.2536 4.2536 4.2962 4.2962 4.4216 4.4216 4.5395 4.5395 4.6755 4.6755 4.7467 4.7467 4.8779 4.8779 5.0632 5.0632 5.1884 5.1884 5.9573 5.9573 6.5202 6.5202 6.6100 6.6100 6.8816 6.8816 7.0242 7.0242 7.1521 7.1521 7.2654 7.2654 7.4047 7.4047 7.6374 7.6374 8.1312 8.1312 k = 0.4375-0.5943 0.2070 ( 5455 PWs) bands (ev): 3.1142 3.1142 3.7908 3.7908 3.9399 3.9399 4.0989 4.0989 4.2417 4.2417 4.2965 4.2965 4.4237 4.4237 4.5363 4.5363 4.6470 4.6470 4.7441 4.7441 4.8745 4.8745 5.0751 5.0751 5.1858 5.1858 5.9769 5.9769 6.5350 6.5350 6.6080 6.6080 6.8595 6.8595 7.0187 7.0187 7.1569 7.1569 7.2557 7.2557 7.4252 7.4252 7.6672 7.6672 8.1327 8.1327 k = 0.4271-0.5802 0.2021 ( 5451 PWs) bands (ev): 3.0878 3.0878 3.7931 3.7931 3.9390 3.9390 4.0968 4.0968 4.2274 4.2274 4.2980 4.2980 4.4258 4.4258 4.5318 4.5318 4.6222 4.6222 4.7426 4.7426 4.8705 4.8705 5.0756 5.0756 5.1897 5.1897 5.9980 5.9980 6.5502 6.5502 6.6023 6.6023 6.8437 6.8437 7.0128 7.0128 7.1609 7.1609 7.2469 7.2469 7.4475 7.4475 7.6975 7.6975 8.1342 8.1342 k = 0.4167-0.5660 0.1971 ( 5449 PWs) bands (ev): 3.0567 3.0567 3.7956 3.7956 3.9379 3.9379 4.0934 4.0934 4.2120 4.2120 4.3003 4.3003 4.4278 4.4278 4.5257 4.5257 4.6023 4.6023 4.7415 4.7415 4.8658 4.8658 5.0664 5.0664 5.1994 5.1994 6.0198 6.0198 6.5603 6.5603 6.5973 6.5973 6.8357 6.8357 7.0073 7.0073 7.1618 7.1618 7.2432 7.2432 7.4696 7.4696 7.7269 7.7269 8.1362 8.1362 k = 0.4062-0.5519 0.1922 ( 5454 PWs) bands (ev): 3.0210 3.0210 3.7982 3.7982 3.9366 3.9366 4.0879 4.0879 4.1972 4.1972 4.3031 4.3031 4.4294 4.4294 4.5181 4.5181 4.5875 4.5875 4.7402 4.7402 4.8603 4.8603 5.0512 5.0512 5.2118 5.2118 6.0412 6.0412 6.5536 6.5536 6.6047 6.6047 6.8352 6.8352 7.0030 7.0030 7.1577 7.1577 7.2478 7.2478 7.4902 7.4902 7.7543 7.7543 8.1388 8.1388 k = 0.3958-0.5377 0.1873 ( 5455 PWs) bands (ev): 2.9805 2.9805 3.8008 3.8008 3.9351 3.9351 4.0800 4.0800 4.1844 4.1844 4.3063 4.3063 4.4305 4.4305 4.5096 4.5096 4.5771 4.5771 4.7387 4.7387 4.8540 4.8540 5.0329 5.0329 5.2248 5.2248 6.0611 6.0611 6.5352 6.5352 6.6205 6.6205 6.8412 6.8412 7.0007 7.0007 7.1501 7.1501 7.2602 7.2602 7.5084 7.5084 7.7786 7.7786 8.1424 8.1424 k = 0.3854-0.5236 0.1824 ( 5452 PWs) bands (ev): 2.9353 2.9353 3.8034 3.8034 3.9333 3.9333 4.0695 4.0695 4.1746 4.1746 4.3096 4.3096 4.4307 4.4307 4.5012 4.5012 4.5697 4.5697 4.7366 4.7366 4.8470 4.8470 5.0136 5.0136 5.2372 5.2372 6.0784 6.0784 6.5143 6.5143 6.6371 6.6371 6.8519 6.8519 7.0006 7.0006 7.1422 7.1422 7.2781 7.2781 7.5237 7.5237 7.7988 7.7988 8.1470 8.1470 k = 0.3750-0.5094 0.1774 ( 5449 PWs) bands (ev): 2.8858 2.8858 3.8057 3.8057 3.9313 3.9313 4.0573 4.0573 4.1680 4.1680 4.3129 4.3129 4.4298 4.4298 4.4936 4.4936 4.5642 4.5642 4.7337 4.7337 4.8394 4.8394 4.9943 4.9943 5.2486 5.2486 6.0920 6.0920 6.4949 6.4949 6.6520 6.6520 6.8657 6.8657 7.0035 7.0035 7.1366 7.1366 7.2997 7.2997 7.5360 7.5360 7.8145 7.8145 8.1526 8.1526 k = 0.3646-0.4953 0.1725 ( 5448 PWs) bands (ev): 2.8321 2.8321 3.8078 3.8078 3.9290 3.9290 4.0443 4.0443 4.1638 4.1638 4.3160 4.3160 4.4276 4.4276 4.4871 4.4871 4.5598 4.5598 4.7298 4.7298 4.8314 4.8314 4.9759 4.9759 5.2587 5.2587 6.1006 6.1006 6.4792 6.4792 6.6641 6.6641 6.8803 6.8803 7.0106 7.0106 7.1347 7.1347 7.3239 7.3239 7.5452 7.5452 7.8254 7.8254 8.1587 8.1587 k = 0.3542-0.4811 0.1676 ( 5450 PWs) bands (ev): 2.7747 2.7747 3.8096 3.8096 3.9264 3.9264 4.0317 4.0317 4.1615 4.1615 4.3185 4.3185 4.4240 4.4240 4.4817 4.4817 4.5562 4.5562 4.7247 4.7247 4.8234 4.8234 4.9589 4.9589 5.2673 5.2673 6.1037 6.1037 6.4688 6.4688 6.6735 6.6735 6.8929 6.8929 7.0236 7.0236 7.1373 7.1373 7.3500 7.3500 7.5518 7.5518 7.8318 7.8318 8.1648 8.1648 k = 0.3438-0.4670 0.1626 ( 5455 PWs) bands (ev): 2.7140 2.7140 3.8110 3.8110 3.9236 3.9236 4.0201 4.0201 4.1602 4.1602 4.3201 4.3201 4.4191 4.4191 4.4771 4.4771 4.5533 4.5533 4.7186 4.7186 4.8159 4.8159 4.9434 4.9434 5.2742 5.2742 6.1015 6.1015 6.4638 6.4638 6.6806 6.6806 6.9016 6.9016 7.0434 7.0434 7.1444 7.1444 7.3772 7.3772 7.5565 7.5565 7.8343 7.8343 8.1701 8.1702 k = 0.3333-0.4528 0.1577 ( 5458 PWs) bands (ev): 2.6506 2.6506 3.8121 3.8121 3.9207 3.9207 4.0099 4.0099 4.1596 4.1596 4.3205 4.3205 4.4133 4.4133 4.4727 4.4727 4.5512 4.5512 4.7114 4.7114 4.8090 4.8090 4.9295 4.9295 5.2792 5.2792 6.0947 6.0947 6.4635 6.4635 6.6864 6.6864 6.9066 6.9066 7.0680 7.0680 7.1564 7.1564 7.4052 7.4052 7.5601 7.5601 7.8339 7.8339 8.1744 8.1744 k = 0.3229-0.4387 0.1528 ( 5461 PWs) bands (ev): 2.5850 2.5850 3.8127 3.8127 3.9178 3.9178 4.0011 4.0011 4.1591 4.1591 4.3191 4.3191 4.4068 4.4068 4.4685 4.4685 4.5499 4.5499 4.7036 4.7036 4.8030 4.8030 4.9171 4.9171 5.2821 5.2821 6.0849 6.0849 6.4661 6.4661 6.6921 6.6921 6.9096 6.9096 7.0927 7.0927 7.1751 7.1751 7.4331 7.4331 7.5637 7.5637 7.8318 7.8318 8.1771 8.1771 k = 0.3125-0.4245 0.1479 ( 5465 PWs) bands (ev): 2.5176 2.5176 3.8130 3.8130 3.9148 3.9148 3.9935 3.9935 4.1585 4.1585 4.3152 4.3152 4.4003 4.4003 4.4644 4.4644 4.5495 4.5495 4.6956 4.6956 4.7976 4.7976 4.9062 4.9062 5.2827 5.2827 6.0736 6.0736 6.4698 6.4698 6.6989 6.6989 6.9122 6.9122 7.1124 7.1124 7.2021 7.2021 7.4603 7.4603 7.5686 7.5686 7.8291 7.8291 8.1783 8.1783 k = 0.3021-0.4104 0.1429 ( 5470 PWs) bands (ev): 2.4490 2.4490 3.8130 3.8130 3.9120 3.9120 3.9870 3.9870 4.1575 4.1575 4.3085 4.3085 4.3939 4.3939 4.4607 4.4607 4.5500 4.5500 4.6876 4.6876 4.7927 4.7927 4.8966 4.8966 5.2807 5.2807 6.0620 6.0620 6.4729 6.4729 6.7081 6.7081 6.9156 6.9156 7.1249 7.1249 7.2367 7.2367 7.4857 7.4857 7.5763 7.5763 7.8275 7.8275 8.1777 8.1777 k = 0.2917-0.3962 0.1380 ( 5469 PWs) bands (ev): 2.3796 2.3796 3.8128 3.8128 3.9091 3.9091 3.9814 3.9814 4.1558 4.1558 4.2988 4.2988 4.3881 4.3881 4.4577 4.4577 4.5512 4.5512 4.6800 4.6800 4.7882 4.7882 4.8882 4.8882 5.2761 5.2761 6.0510 6.0510 6.4742 6.4742 6.7203 6.7203 6.9206 6.9206 7.1316 7.1316 7.2753 7.2753 7.5082 7.5082 7.5885 7.5885 7.8284 7.8284 8.1757 8.1757 k = 0.2812-0.3821 0.1331 ( 5466 PWs) bands (ev): 2.3099 2.3099 3.8125 3.8125 3.9063 3.9063 3.9763 3.9763 4.1528 4.1528 4.2868 4.2868 4.3828 4.3828 4.4556 4.4556 4.5529 4.5529 4.6728 4.6728 4.7838 4.7838 4.8809 4.8809 5.2687 5.2687 6.0410 6.0410 6.4736 6.4736 6.7358 6.7358 6.9276 6.9276 7.1340 7.1340 7.3145 7.3145 7.5269 7.5269 7.6065 7.6065 7.8330 7.8330 8.1724 8.1724 k = 0.2708-0.3679 0.1281 ( 5467 PWs) bands (ev): 2.2402 2.2402 3.8120 3.8120 3.9034 3.9034 3.9717 3.9717 4.1483 4.1483 4.2733 4.2733 4.3779 4.3779 4.4547 4.4547 4.5550 4.5550 4.6660 4.6660 4.7796 4.7796 4.8746 4.8746 5.2586 5.2586 6.0319 6.0319 6.4715 6.4715 6.7541 6.7541 6.9367 6.9367 7.1330 7.1330 7.3515 7.3515 7.5421 7.5421 7.6309 7.6309 7.8422 7.8422 8.1684 8.1684 k = 0.2604-0.3538 0.1232 ( 5468 PWs) bands (ev): 2.1710 2.1710 3.8113 3.8113 3.9004 3.9004 3.9674 3.9674 4.1417 4.1417 4.2593 4.2593 4.3734 4.3734 4.4547 4.4547 4.5573 4.5573 4.6597 4.6597 4.7755 4.7755 4.8691 4.8691 5.2461 5.2461 6.0232 6.0232 6.4691 6.4691 6.7743 6.7743 6.9481 6.9481 7.1299 7.1299 7.3844 7.3844 7.5545 7.5545 7.6615 7.6615 7.8562 7.8562 8.1642 8.1642 k = 0.2500-0.3396 0.1183 ( 5468 PWs) bands (ev): 2.1026 2.1026 3.8104 3.8104 3.8970 3.8970 3.9633 3.9633 4.1325 4.1325 4.2459 4.2459 4.3693 4.3693 4.4555 4.4555 4.5595 4.5595 4.6538 4.6538 4.7716 4.7716 4.8643 4.8643 5.2313 5.2313 6.0141 6.0141 6.4676 6.4676 6.7953 6.7953 6.9617 6.9617 7.1256 7.1256 7.4118 7.4118 7.5654 7.5654 7.6979 7.6979 7.8747 7.8747 8.1604 8.1604 k = 0.2396-0.3255 0.1134 ( 5466 PWs) bands (ev): 2.0352 2.0352 3.8092 3.8092 3.8933 3.8933 3.9595 3.9595 4.1209 4.1209 4.2338 4.2338 4.3658 4.3658 4.4570 4.4570 4.5614 4.5614 4.6483 4.6483 4.7679 4.7679 4.8600 4.8600 5.2148 5.2148 6.0037 6.0037 6.4681 6.4681 6.8159 6.8159 6.9779 6.9779 7.1213 7.1213 7.4331 7.4331 7.5758 7.5758 7.7391 7.7391 7.8967 7.8967 8.1579 8.1579 k = 0.2292-0.3113 0.1084 ( 5471 PWs) bands (ev): 1.9691 1.9691 3.8074 3.8074 3.8892 3.8892 3.9558 3.9558 4.1070 4.1070 4.2232 4.2232 4.3629 4.3629 4.4588 4.4588 4.5628 4.5628 4.6434 4.6434 4.7644 4.7644 4.8560 4.8560 5.1969 5.1969 5.9911 5.9911 6.4717 6.4717 6.8348 6.8348 6.9966 6.9966 7.1182 7.1182 7.4484 7.4484 7.5868 7.5868 7.7834 7.7834 7.9211 7.9211 8.1575 8.1575 k = 0.2188-0.2972 0.1035 ( 5470 PWs) bands (ev): 1.9047 1.9047 3.8050 3.8050 3.8848 3.8848 3.9523 3.9523 4.0916 4.0916 4.2137 4.2137 4.3608 4.3608 4.4607 4.4607 4.5635 4.5635 4.6391 4.6391 4.7613 4.7613 4.8522 4.8522 5.1780 5.1780 5.9758 5.9758 6.4790 6.4790 6.8510 6.8510 7.0179 7.0179 7.1174 7.1174 7.4582 7.4582 7.5992 7.5992 7.8286 7.8286 7.9474 7.9474 8.1600 8.1600 k = 0.2083-0.2830 0.0986 ( 5470 PWs) bands (ev): 1.8420 1.8420 3.8016 3.8016 3.8802 3.8802 3.9488 3.9488 4.0755 4.0755 4.2050 4.2050 4.3597 4.3597 4.4627 4.4627 4.5632 4.5632 4.6358 4.6358 4.7586 4.7586 4.8484 4.8484 5.1587 5.1587 5.9574 5.9574 6.4901 6.4901 6.8636 6.8636 7.0419 7.0419 7.1199 7.1199 7.4633 7.4633 7.6135 7.6135 7.8715 7.8715 7.9761 7.9761 8.1658 8.1658 k = 0.1979-0.2689 0.0936 ( 5474 PWs) bands (ev): 1.7814 1.7814 3.7969 3.7969 3.8756 3.8756 3.9453 3.9453 4.0597 4.0597 4.1968 4.1968 4.3596 4.3596 4.4644 4.4644 4.5617 4.5617 4.6336 4.6336 4.7562 4.7562 4.8443 4.8443 5.1394 5.1394 5.9360 5.9360 6.5048 6.5048 6.8726 6.8726 7.0677 7.0677 7.1266 7.1266 7.4643 7.4643 7.6297 7.6297 7.9081 7.9081 8.0093 8.0093 8.1747 8.1747 k = 0.1875-0.2547 0.0887 ( 5479 PWs) bands (ev): 1.7229 1.7229 3.7907 3.7907 3.8714 3.8714 3.9416 3.9416 4.0447 4.0447 4.1887 4.1887 4.3604 4.3604 4.4660 4.4660 4.5591 4.5591 4.6325 4.6325 4.7542 4.7542 4.8398 4.8398 5.1205 5.1205 5.9118 5.9118 6.5226 6.5226 6.8782 6.8782 7.0935 7.0935 7.1391 7.1391 7.4621 7.4621 7.6478 7.6478 7.9359 7.9359 8.0487 8.0487 8.1860 8.1860 k = 0.1771-0.2406 0.0838 ( 5476 PWs) bands (ev): 1.6668 1.6668 3.7830 3.7830 3.8675 3.8675 3.9373 3.9373 4.0314 4.0314 4.1807 4.1807 4.3622 4.3622 4.4671 4.4671 4.5554 4.5554 4.6324 4.6324 4.7525 4.7525 4.8347 4.8347 5.1025 5.1025 5.8854 5.8854 6.5426 6.5426 6.8813 6.8813 7.1160 7.1160 7.1597 7.1597 7.4573 7.4573 7.6675 7.6675 7.9559 7.9559 8.0929 8.0929 8.1981 8.1981 k = 0.1667-0.2264 0.0789 ( 5476 PWs) bands (ev): 1.6132 1.6132 3.7737 3.7737 3.8642 3.8642 3.9323 3.9323 4.0202 4.0202 4.1727 4.1727 4.3648 4.3648 4.4679 4.4679 4.5509 4.5509 4.6332 4.6332 4.7510 4.7510 4.8290 4.8290 5.0857 5.0857 5.8574 5.8574 6.5640 6.5640 6.8830 6.8830 7.1337 7.1337 7.1890 7.1890 7.4504 7.4504 7.6887 7.6887 7.9709 7.9709 8.1391 8.1391 8.2097 8.2097 k = 0.1562-0.2123 0.0739 ( 5475 PWs) bands (ev): 1.5623 1.5623 3.7632 3.7632 3.8613 3.8613 3.9262 3.9262 4.0114 4.0114 4.1648 4.1648 4.3681 4.3681 4.4681 4.4681 4.5460 4.5460 4.6345 4.6345 4.7497 4.7497 4.8224 4.8224 5.0705 5.0705 5.8282 5.8282 6.5858 6.5858 6.8841 6.8841 7.1486 7.1486 7.2239 7.2239 7.4420 7.4420 7.7112 7.7112 7.9833 7.9833 8.1842 8.1842 8.2209 8.2209 k = 0.1458-0.1981 0.0690 ( 5475 PWs) bands (ev): 1.5141 1.5141 3.7517 3.7517 3.8589 3.8589 3.9190 3.9190 4.0050 4.0050 4.1570 4.1570 4.3721 4.3721 4.4678 4.4678 4.5408 4.5408 4.6363 4.6363 4.7485 4.7485 4.8152 4.8152 5.0570 5.0570 5.7985 5.7985 6.6074 6.6074 6.8854 6.8854 7.1621 7.1621 7.2620 7.2620 7.4324 7.4324 7.7347 7.7347 7.9945 7.9945 8.2174 8.2174 8.2405 8.2405 k = 0.1354-0.1840 0.0641 ( 5476 PWs) bands (ev): 1.4688 1.4688 3.7396 3.7396 3.8567 3.8567 3.9110 3.9110 4.0008 4.0008 4.1496 4.1496 4.3765 4.3765 4.4670 4.4670 4.5356 4.5356 4.6382 4.6382 4.7472 4.7472 4.8073 4.8073 5.0454 5.0454 5.7687 5.7687 6.6278 6.6278 6.8877 6.8877 7.1746 7.1746 7.3022 7.3022 7.4223 7.4223 7.7591 7.7591 8.0056 8.0056 8.2278 8.2278 8.2785 8.2785 k = 0.1250-0.1698 0.0591 ( 5477 PWs) bands (ev): 1.4264 1.4264 3.7273 3.7273 3.8546 3.8546 3.9025 3.9025 3.9984 3.9984 4.1425 4.1425 4.3813 4.3813 4.4656 4.4656 4.5305 4.5305 4.6402 4.6402 4.7457 4.7457 4.7991 4.7991 5.0358 5.0358 5.7394 5.7394 6.6465 6.6465 6.8912 6.8912 7.1860 7.1860 7.3428 7.3428 7.4125 7.4125 7.7841 7.7841 8.0170 8.0170 8.2333 8.2333 8.3163 8.3163 k = 0.1146-0.1557 0.0542 ( 5477 PWs) bands (ev): 1.3872 1.3872 3.7150 3.7150 3.8527 3.8527 3.8939 3.8939 3.9972 3.9972 4.1359 4.1359 4.3863 4.3863 4.4638 4.4638 4.5257 4.5257 4.6420 4.6420 4.7439 4.7439 4.7910 4.7910 5.0280 5.0280 5.7109 5.7109 6.6630 6.6630 6.8961 6.8961 7.1962 7.1962 7.3775 7.3775 7.4094 7.4094 7.8096 7.8096 8.0289 8.0289 8.2377 8.2377 8.3488 8.3488 k = 0.1042-0.1415 0.0493 ( 5479 PWs) bands (ev): 1.3511 1.3511 3.7031 3.7031 3.8508 3.8508 3.8854 3.8854 3.9969 3.9969 4.1300 4.1300 4.3913 4.3913 4.4617 4.4617 4.5212 4.5212 4.6435 4.6435 4.7414 4.7414 4.7835 4.7835 5.0219 5.0219 5.6836 5.6836 6.6771 6.6771 6.9026 6.9026 7.2052 7.2052 7.3808 7.3808 7.4381 7.4381 7.8353 7.8353 8.0414 8.0414 8.2420 8.2420 8.3736 8.3736 k = 0.0938-0.1274 0.0444 ( 5475 PWs) bands (ev): 1.3182 1.3182 3.6917 3.6917 3.8490 3.8490 3.8774 3.8774 3.9971 3.9971 4.1248 4.1248 4.3963 4.3963 4.4594 4.4594 4.5170 4.5170 4.6446 4.6446 4.7383 4.7383 4.7771 4.7771 5.0173 5.0173 5.6579 5.6579 6.6887 6.6887 6.9103 6.9103 7.2130 7.2130 7.3715 7.3715 7.4793 7.4793 7.8612 7.8612 8.0544 8.0544 8.2463 8.2463 8.3887 8.3887 k = 0.0833-0.1132 0.0394 ( 5479 PWs) bands (ev): 1.2886 1.2886 3.6811 3.6811 3.8473 3.8473 3.8699 3.8699 3.9976 3.9976 4.1203 4.1203 4.4010 4.4010 4.4572 4.4572 4.5131 4.5131 4.6452 4.6452 4.7344 4.7344 4.7720 4.7720 5.0139 5.0139 5.6340 5.6340 6.6981 6.6981 6.9189 6.9189 7.2197 7.2197 7.3610 7.3610 7.5212 7.5212 7.8871 7.8871 8.0679 8.0679 8.2508 8.2508 8.3936 8.3936 k = 0.0729-0.0991 0.0345 ( 5479 PWs) bands (ev): 1.2624 1.2624 3.6714 3.6714 3.8456 3.8456 3.8631 3.8631 3.9981 3.9981 4.1166 4.1166 4.4052 4.4052 4.4552 4.4552 4.5095 4.5095 4.6452 4.6452 4.7302 4.7302 4.7684 4.7684 5.0116 5.0116 5.6123 5.6123 6.7054 6.7054 6.9279 6.9279 7.2254 7.2254 7.3506 7.3506 7.5617 7.5617 7.9127 7.9127 8.0820 8.0820 8.2551 8.2551 8.3890 8.3890 k = 0.0625-0.0849 0.0296 ( 5479 PWs) bands (ev): 1.2395 1.2395 3.6628 3.6628 3.8441 3.8441 3.8570 3.8570 3.9986 3.9986 4.1136 4.1136 4.4089 4.4089 4.4537 4.4537 4.5061 4.5061 4.6446 4.6446 4.7259 4.7259 4.7658 4.7658 5.0100 5.0100 5.5929 5.5929 6.7111 6.7111 6.9368 6.9368 7.2303 7.2303 7.3408 7.3408 7.5996 7.5996 7.9376 7.9376 8.0970 8.0970 8.2587 8.2587 8.3768 8.3768 k = 0.0521-0.0708 0.0246 ( 5480 PWs) bands (ev): 1.2202 1.2202 3.6554 3.6554 3.8427 3.8427 3.8519 3.8519 3.9991 3.9991 4.1113 4.1113 4.4118 4.4118 4.4528 4.4528 4.5030 4.5030 4.6436 4.6436 4.7221 4.7221 4.7642 4.7642 5.0091 5.0091 5.5761 5.5761 6.7153 6.7153 6.9451 6.9451 7.2345 7.2345 7.3316 7.3316 7.6340 7.6340 7.9613 7.9613 8.1132 8.1132 8.2612 8.2612 8.3592 8.3592 k = 0.0417-0.0566 0.0197 ( 5476 PWs) bands (ev): 1.2042 1.2042 3.6492 3.6492 3.8415 3.8415 3.8476 3.8476 3.9994 3.9994 4.1097 4.1097 4.4138 4.4138 4.4525 4.4525 4.5002 4.5002 4.6423 4.6423 4.7191 4.7191 4.7630 4.7630 5.0086 5.0086 5.5621 5.5621 6.7185 6.7185 6.9525 6.9525 7.2381 7.2381 7.3235 7.3235 7.6639 7.6639 7.9830 7.9830 8.1308 8.1308 8.2621 8.2621 8.3378 8.3378 k = 0.0312-0.0425 0.0148 ( 5478 PWs) bands (ev): 1.1918 1.1918 3.6443 3.6443 3.8406 3.8406 3.8442 3.8442 3.9995 3.9995 4.1086 4.1086 4.4151 4.4151 4.4528 4.4528 4.4977 4.4977 4.6409 4.6409 4.7167 4.7167 4.7623 4.7623 5.0084 5.0084 5.5510 5.5510 6.7208 6.7208 6.9586 6.9586 7.2412 7.2412 7.3166 7.3166 7.6882 7.6882 8.0017 8.0017 8.1501 8.1501 8.2611 8.2611 8.3148 8.3148 k = 0.0208-0.0283 0.0099 ( 5477 PWs) bands (ev): 1.1829 1.1829 3.6408 3.6408 3.8398 3.8398 3.8419 3.8419 3.9996 3.9996 4.1078 4.1078 4.4159 4.4159 4.4534 4.4534 4.4958 4.4958 4.6397 4.6397 4.7152 4.7152 4.7618 4.7618 5.0083 5.0083 5.5430 5.5430 6.7223 6.7223 6.9630 6.9630 7.2437 7.2437 7.3113 7.3113 7.7061 7.7061 8.0164 8.0164 8.1709 8.1709 8.2571 8.2571 8.2931 8.2931 k = 0.0104-0.0142 0.0049 ( 5477 PWs) bands (ev): 1.1776 1.1776 3.6387 3.6387 3.8393 3.8393 3.8405 3.8405 3.9997 3.9997 4.1074 4.1074 4.4162 4.4162 4.4539 4.4539 4.4946 4.4946 4.6389 4.6389 4.7143 4.7143 4.7616 4.7616 5.0083 5.0083 5.5381 5.5381 6.7232 6.7232 6.9658 6.9658 7.2453 7.2453 7.3078 7.3078 7.7172 7.7172 8.0258 8.0258 8.1918 8.1918 8.2466 8.2466 8.2789 8.2789 k = 0.0000 0.0000 0.0000 ( 5471 PWs) bands (ev): 1.1758 1.1758 3.6379 3.6379 3.8391 3.8391 3.8400 3.8400 3.9997 3.9997 4.1073 4.1073 4.4163 4.4163 4.4542 4.4542 4.4942 4.4942 4.6387 4.6387 4.7140 4.7140 4.7615 4.7615 5.0083 5.0083 5.5365 5.5365 6.7235 6.7235 6.9667 6.9667 7.2459 7.2459 7.3067 7.3067 7.7209 7.7209 8.0291 8.0291 8.2045 8.2045 8.2366 8.2366 8.2749 8.2749 Writing output data file Zr2Cu.save init_run : 0.20s CPU 0.36s WALL ( 1 calls) electrons : 306.26s CPU 310.50s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 306.26s CPU 310.49s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.04s CPU 0.06s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.06s WALL ( 371 calls) cegterg : 277.04s CPU 280.04s WALL ( 854 calls) Called by sum_band: Called by *egterg: h_psi : 186.14s CPU 187.88s WALL ( 14222 calls) s_psi : 6.37s CPU 6.48s WALL ( 14222 calls) g_psi : 0.44s CPU 0.49s WALL ( 12997 calls) cdiaghg : 77.88s CPU 79.36s WALL ( 13368 calls) cegterg:over : 10.79s CPU 10.84s WALL ( 12997 calls) cegterg:upda : 10.28s CPU 10.40s WALL ( 12997 calls) cegterg:last : 5.61s CPU 5.52s WALL ( 2331 calls) cdiaghg:chol : 4.56s CPU 4.51s WALL ( 13368 calls) cdiaghg:inve : 2.92s CPU 2.88s WALL ( 13368 calls) cdiaghg:para : 4.32s CPU 4.49s WALL ( 26736 calls) Called by h_psi: h_psi:vloc : 167.22s CPU 168.91s WALL ( 14222 calls) h_psi:vnl : 18.44s CPU 18.49s WALL ( 14222 calls) add_vuspsi : 9.18s CPU 9.16s WALL ( 14222 calls) General routines calbec : 9.20s CPU 9.29s WALL ( 14222 calls) fft : 0.01s CPU 0.02s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 156.48s CPU 157.92s WALL ( 1296696 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.22s CPU 0.43s WALL ( 742 calls) Parallel routines fft_scatter : 41.78s CPU 42.85s WALL ( 1296719 calls) PWSCF : 5m24.48s CPU 5m50.61s WALL This run was terminated on: 18: 3:41 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=