Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:12:21 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: ./FeGe2.save/ file Fe.rel-pbe-n-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 38 29 8 1002 668 107 Max 39 30 9 1007 697 112 Sum 1397 1079 313 36183 24641 3951 bravais-lattice index = 14 lattice parameter (alat) = 9.1793 a.u. unit-cell volume = 583.8031 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.179322 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.260348 celldm(5)= -0.260348 celldm(6)= -0.479304 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.479304 0.877649 0.000000 ) a(3) = ( -0.260348 -0.438824 0.860030 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.546123 0.581375 ) b(2) = ( 0.000000 1.139408 0.581375 ) b(3) = ( 0.000000 0.000000 1.162750 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Ge 4.00 72.64000 Ge( 1.00) Fe 8.00 55.84500 Fe( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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= 341 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029326 k( 2) = ( 0.0000000 0.0000000 0.0152993), wk = 0.0029326 k( 3) = ( 0.0000000 0.0000000 0.0305987), wk = 0.0029326 k( 4) = ( 0.0000000 0.0000000 0.0458980), wk = 0.0029326 k( 5) = ( 0.0000000 0.0000000 0.0611974), wk = 0.0029326 k( 6) = ( 0.0000000 0.0000000 0.0764967), wk = 0.0029326 k( 7) = ( 0.0000000 0.0000000 0.0917960), wk = 0.0029326 k( 8) = ( 0.0000000 0.0000000 0.1070954), wk = 0.0029326 k( 9) = ( 0.0000000 0.0000000 0.1223947), wk = 0.0029326 k( 10) = ( 0.0000000 0.0000000 0.1376941), wk = 0.0029326 k( 11) = ( 0.0000000 0.0000000 0.1529934), wk = 0.0029326 k( 12) = ( 0.0000000 0.0000000 0.1682927), wk = 0.0029326 k( 13) = ( 0.0000000 0.0000000 0.1835921), wk = 0.0029326 k( 14) = ( 0.0000000 0.0000000 0.1988914), wk = 0.0029326 k( 15) = ( 0.0000000 0.0000000 0.2141908), wk = 0.0029326 k( 16) = ( 0.0000000 0.0000000 0.2294901), wk = 0.0029326 k( 17) = ( 0.0000000 0.0000000 0.2447894), wk = 0.0029326 k( 18) = ( 0.0000000 0.0000000 0.2600888), wk = 0.0029326 k( 19) = ( 0.0000000 0.0000000 0.2753881), wk = 0.0029326 k( 20) = ( 0.0000000 0.0000000 0.2906875), wk = 0.0029326 k( 21) = ( 0.0000000 0.0000000 0.3059868), wk = 0.0029326 k( 22) = ( 0.0000000 0.0000000 0.3212861), wk = 0.0029326 k( 23) = ( 0.0000000 0.0000000 0.3365855), wk = 0.0029326 k( 24) = ( 0.0000000 0.0000000 0.3518848), wk = 0.0029326 k( 25) = ( 0.0000000 0.0000000 0.3671842), wk = 0.0029326 k( 26) = ( 0.0000000 0.0000000 0.3824835), wk = 0.0029326 k( 27) = ( 0.0000000 0.0000000 0.3977828), wk = 0.0029326 k( 28) = ( 0.0000000 0.0000000 0.4130822), wk = 0.0029326 k( 29) = ( 0.0000000 0.0000000 0.4283815), wk = 0.0029326 k( 30) = ( 0.0000000 0.0000000 0.4436809), wk = 0.0029326 k( 31) = ( 0.0000000 0.0000000 0.4589802), wk = 0.0029326 k( 32) = ( 0.0000000 0.0000000 0.4742795), wk = 0.0029326 k( 33) = ( 0.0000000 0.0000000 0.4895789), wk = 0.0029326 k( 34) = ( 0.0000000 0.0000000 0.5048782), wk = 0.0029326 k( 35) = ( 0.0000000 0.0000000 0.5201776), wk = 0.0029326 k( 36) = ( 0.0000000 0.0000000 0.5354769), wk = 0.0029326 k( 37) = ( 0.0000000 0.0000000 0.5507762), wk = 0.0029326 k( 38) = ( 0.0000000 0.0000000 0.5660756), wk = 0.0029326 k( 39) = ( 0.0000000 0.0000000 0.5813749), wk = 0.0029326 k( 40) = ( 0.0000000 0.0000000 0.5813749), wk = 0.0029326 k( 41) = ( -0.0131579 0.0078064 0.5813749), wk = 0.0029326 k( 42) = ( -0.0263158 0.0156128 0.5813749), wk = 0.0029326 k( 43) = ( -0.0394737 0.0234191 0.5813749), wk = 0.0029326 k( 44) = ( -0.0526316 0.0312255 0.5813749), wk = 0.0029326 k( 45) = ( -0.0657895 0.0390319 0.5813749), wk = 0.0029326 k( 46) = ( -0.0789474 0.0468383 0.5813749), wk = 0.0029326 k( 47) = ( -0.0921053 0.0546447 0.5813749), wk = 0.0029326 k( 48) = ( -0.1052632 0.0624511 0.5813749), wk = 0.0029326 k( 49) = ( -0.1184210 0.0702574 0.5813749), wk = 0.0029326 k( 50) = ( -0.1315790 0.0780638 0.5813749), wk = 0.0029326 k( 51) = ( -0.1447368 0.0858702 0.5813749), wk = 0.0029326 k( 52) = ( -0.1578947 0.0936766 0.5813749), wk = 0.0029326 k( 53) = ( -0.1710526 0.1014830 0.5813749), wk = 0.0029326 k( 54) = ( -0.1842105 0.1092894 0.5813749), wk = 0.0029326 k( 55) = ( -0.1973684 0.1170957 0.5813749), wk = 0.0029326 k( 56) = ( -0.2105263 0.1249021 0.5813749), wk = 0.0029326 k( 57) = ( -0.2236842 0.1327085 0.5813749), wk = 0.0029326 k( 58) = ( -0.2368421 0.1405149 0.5813749), wk = 0.0029326 k( 59) = ( -0.2500000 0.1483213 0.5813749), wk = 0.0029326 k( 60) = ( -0.2631579 0.1561277 0.5813749), wk = 0.0029326 k( 61) = ( -0.2763158 0.1639340 0.5813749), wk = 0.0029326 k( 62) = ( -0.2894737 0.1717404 0.5813749), wk = 0.0029326 k( 63) = ( -0.3026316 0.1795468 0.5813749), wk = 0.0029326 k( 64) = ( -0.3157895 0.1873532 0.5813749), wk = 0.0029326 k( 65) = ( -0.3289474 0.1951596 0.5813749), wk = 0.0029326 k( 66) = ( -0.3421053 0.2029660 0.5813749), wk = 0.0029326 k( 67) = ( -0.3552632 0.2107723 0.5813749), wk = 0.0029326 k( 68) = ( -0.3684211 0.2185787 0.5813749), wk = 0.0029326 k( 69) = ( -0.3815789 0.2263851 0.5813749), wk = 0.0029326 k( 70) = ( -0.3947368 0.2341915 0.5813749), wk = 0.0029326 k( 71) = ( -0.4078947 0.2419979 0.5813749), wk = 0.0029326 k( 72) = ( -0.4210526 0.2498042 0.5813749), wk = 0.0029326 k( 73) = ( -0.4342105 0.2576106 0.5813749), wk = 0.0029326 k( 74) = ( -0.4473684 0.2654170 0.5813749), wk = 0.0029326 k( 75) = ( -0.4605263 0.2732234 0.5813749), wk = 0.0029326 k( 76) = ( -0.4736842 0.2810298 0.5813749), wk = 0.0029326 k( 77) = ( -0.4868421 0.2888362 0.5813749), wk = 0.0029326 k( 78) = ( -0.5000000 0.2966425 0.5813749), wk = 0.0029326 k( 79) = ( -0.5000000 0.2966425 0.5813749), wk = 0.0029326 k( 80) = ( -0.4907407 0.2911492 0.5706087), wk = 0.0029326 k( 81) = ( -0.4814815 0.2856558 0.5598425), wk = 0.0029326 k( 82) = ( -0.4722222 0.2801624 0.5490763), wk = 0.0029326 k( 83) = ( -0.4629630 0.2746690 0.5383101), wk = 0.0029326 k( 84) = ( -0.4537037 0.2691756 0.5275439), wk = 0.0029326 k( 85) = ( -0.4444444 0.2636823 0.5167777), wk = 0.0029326 k( 86) = ( -0.4351852 0.2581889 0.5060115), wk = 0.0029326 k( 87) = ( -0.4259259 0.2526955 0.4952453), wk = 0.0029326 k( 88) = ( -0.4166667 0.2472021 0.4844791), wk = 0.0029326 k( 89) = ( -0.4074074 0.2417087 0.4737129), wk = 0.0029326 k( 90) = ( -0.3981481 0.2362154 0.4629467), wk = 0.0029326 k( 91) = ( -0.3888889 0.2307220 0.4521805), wk = 0.0029326 k( 92) = ( -0.3796296 0.2252286 0.4414143), wk = 0.0029326 k( 93) = ( -0.3703704 0.2197352 0.4306481), wk = 0.0029326 k( 94) = ( -0.3611111 0.2142418 0.4198819), wk = 0.0029326 k( 95) = ( -0.3518519 0.2087485 0.4091157), wk = 0.0029326 k( 96) = ( -0.3425926 0.2032551 0.3983495), wk = 0.0029326 k( 97) = ( -0.3333333 0.1977617 0.3875833), wk = 0.0029326 k( 98) = ( -0.3240741 0.1922683 0.3768171), wk = 0.0029326 k( 99) = ( -0.3148148 0.1867749 0.3660509), wk = 0.0029326 k( 100) = ( -0.3055556 0.1812816 0.3552847), wk = 0.0029326 k( 101) = ( -0.2962963 0.1757882 0.3445185), wk = 0.0029326 k( 102) = ( -0.2870370 0.1702948 0.3337523), wk = 0.0029326 k( 103) = ( -0.2777778 0.1648014 0.3229861), wk = 0.0029326 k( 104) = ( -0.2685185 0.1593080 0.3122199), wk = 0.0029326 k( 105) = ( -0.2592593 0.1538147 0.3014537), wk = 0.0029326 k( 106) = ( -0.2500000 0.1483213 0.2906875), wk = 0.0029326 k( 107) = ( -0.2407407 0.1428279 0.2799213), wk = 0.0029326 k( 108) = ( -0.2314815 0.1373345 0.2691551), wk = 0.0029326 k( 109) = ( -0.2222222 0.1318411 0.2583889), wk = 0.0029326 k( 110) = ( -0.2129630 0.1263477 0.2476226), wk = 0.0029326 k( 111) = ( -0.2037037 0.1208544 0.2368564), wk = 0.0029326 k( 112) = ( -0.1944444 0.1153610 0.2260902), wk = 0.0029326 k( 113) = ( -0.1851852 0.1098676 0.2153241), wk = 0.0029326 k( 114) = ( -0.1759259 0.1043742 0.2045578), wk = 0.0029326 k( 115) = ( -0.1666667 0.0988809 0.1937916), wk = 0.0029326 k( 116) = ( -0.1574074 0.0933875 0.1830254), wk = 0.0029326 k( 117) = ( -0.1481482 0.0878941 0.1722592), wk = 0.0029326 k( 118) = ( -0.1388889 0.0824007 0.1614930), wk = 0.0029326 k( 119) = ( -0.1296296 0.0769073 0.1507268), wk = 0.0029326 k( 120) = ( -0.1203704 0.0714139 0.1399606), wk = 0.0029326 k( 121) = ( -0.1111111 0.0659206 0.1291944), wk = 0.0029326 k( 122) = ( -0.1018518 0.0604272 0.1184282), wk = 0.0029326 k( 123) = ( -0.0925926 0.0549338 0.1076620), wk = 0.0029326 k( 124) = ( -0.0833333 0.0494404 0.0968958), wk = 0.0029326 k( 125) = ( -0.0740741 0.0439470 0.0861296), wk = 0.0029326 k( 126) = ( -0.0648148 0.0384537 0.0753634), wk = 0.0029326 k( 127) = ( -0.0555556 0.0329603 0.0645972), wk = 0.0029326 k( 128) = ( -0.0462963 0.0274669 0.0538310), wk = 0.0029326 k( 129) = ( -0.0370370 0.0219735 0.0430648), wk = 0.0029326 k( 130) = ( -0.0277778 0.0164801 0.0322986), wk = 0.0029326 k( 131) = ( -0.0185185 0.0109868 0.0215324), wk = 0.0029326 k( 132) = ( -0.0092593 0.0054934 0.0107662), wk = 0.0029326 k( 133) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029326 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029326 k( 135) = ( 0.0078888 0.0132968 -0.0000000), wk = 0.0029326 k( 136) = ( 0.0157775 0.0265935 -0.0000000), wk = 0.0029326 k( 137) = ( 0.0236663 0.0398903 -0.0000000), wk = 0.0029326 k( 138) = ( 0.0315551 0.0531870 -0.0000000), wk = 0.0029326 k( 139) = ( 0.0394439 0.0664838 -0.0000000), wk = 0.0029326 k( 140) = ( 0.0473326 0.0797806 -0.0000000), wk = 0.0029326 k( 141) = ( 0.0552214 0.0930773 -0.0000000), wk = 0.0029326 k( 142) = ( 0.0631102 0.1063741 -0.0000000), wk = 0.0029326 k( 143) = ( 0.0709989 0.1196708 -0.0000000), wk = 0.0029326 k( 144) = ( 0.0788877 0.1329676 -0.0000000), wk = 0.0029326 k( 145) = ( 0.0867765 0.1462644 -0.0000000), wk = 0.0029326 k( 146) = ( 0.0946652 0.1595611 -0.0000000), wk = 0.0029326 k( 147) = ( 0.1025540 0.1728579 -0.0000000), wk = 0.0029326 k( 148) = ( 0.1104428 0.1861547 -0.0000000), wk = 0.0029326 k( 149) = ( 0.1183316 0.1994514 -0.0000000), wk = 0.0029326 k( 150) = ( 0.1262203 0.2127482 -0.0000000), wk = 0.0029326 k( 151) = ( 0.1341091 0.2260450 -0.0000000), wk = 0.0029326 k( 152) = ( 0.1419979 0.2393417 -0.0000000), wk = 0.0029326 k( 153) = ( 0.1498866 0.2526385 -0.0000000), wk = 0.0029326 k( 154) = ( 0.1577754 0.2659352 -0.0000000), wk = 0.0029326 k( 155) = ( 0.1656642 0.2792320 -0.0000000), wk = 0.0029326 k( 156) = ( 0.1735530 0.2925288 -0.0000000), wk = 0.0029326 k( 157) = ( 0.1814417 0.3058255 -0.0000000), wk = 0.0029326 k( 158) = ( 0.1893305 0.3191223 -0.0000000), wk = 0.0029326 k( 159) = ( 0.1972193 0.3324190 -0.0000000), wk = 0.0029326 k( 160) = ( 0.2051080 0.3457158 -0.0000000), wk = 0.0029326 k( 161) = ( 0.2129968 0.3590126 -0.0000000), wk = 0.0029326 k( 162) = ( 0.2208856 0.3723093 -0.0000000), wk = 0.0029326 k( 163) = ( 0.2287743 0.3856061 -0.0000000), wk = 0.0029326 k( 164) = ( 0.2366631 0.3989028 -0.0000000), wk = 0.0029326 k( 165) = ( 0.2445519 0.4121996 -0.0000000), wk = 0.0029326 k( 166) = ( 0.2524406 0.4254964 -0.0000000), wk = 0.0029326 k( 167) = ( 0.2603294 0.4387931 -0.0000000), wk = 0.0029326 k( 168) = ( 0.2682182 0.4520899 -0.0000000), wk = 0.0029326 k( 169) = ( 0.2761070 0.4653866 -0.0000000), wk = 0.0029326 k( 170) = ( 0.2839957 0.4786834 -0.0000000), wk = 0.0029326 k( 171) = ( 0.2918845 0.4919802 -0.0000000), wk = 0.0029326 k( 172) = ( 0.2997733 0.5052769 -0.0000000), wk = 0.0029326 k( 173) = ( 0.3076620 0.5185737 -0.0000000), wk = 0.0029326 k( 174) = ( 0.3155508 0.5318705 -0.0000000), wk = 0.0029326 k( 175) = ( 0.3234396 0.5451672 -0.0000000), wk = 0.0029326 k( 176) = ( 0.3313283 0.5584640 -0.0000000), wk = 0.0029326 k( 177) = ( 0.3392171 0.5717608 -0.0000000), wk = 0.0029326 k( 178) = ( 0.3471059 0.5850575 -0.0000000), wk = 0.0029326 k( 179) = ( 0.3549947 0.5983543 -0.0000000), wk = 0.0029326 k( 180) = ( 0.3628834 0.6116510 -0.0000000), wk = 0.0029326 k( 181) = ( 0.3707722 0.6249478 -0.0000000), wk = 0.0029326 k( 182) = ( 0.3786610 0.6382446 -0.0000000), wk = 0.0029326 k( 183) = ( 0.3865498 0.6515413 -0.0000000), wk = 0.0029326 k( 184) = ( 0.3944385 0.6648381 -0.0000000), wk = 0.0029326 k( 185) = ( 0.4023273 0.6781348 -0.0000000), wk = 0.0029326 k( 186) = ( 0.4102161 0.6914316 -0.0000000), wk = 0.0029326 k( 187) = ( 0.4181048 0.7047284 -0.0000000), wk = 0.0029326 k( 188) = ( 0.4259936 0.7180251 -0.0000000), wk = 0.0029326 k( 189) = ( 0.4259936 0.7180251 -0.0000000), wk = 0.0029326 k( 190) = ( 0.4219937 0.7112832 0.0132131), wk = 0.0029326 k( 191) = ( 0.4179939 0.7045414 0.0264261), wk = 0.0029326 k( 192) = ( 0.4139940 0.6977995 0.0396392), wk = 0.0029326 k( 193) = ( 0.4099942 0.6910576 0.0528523), wk = 0.0029326 k( 194) = ( 0.4059943 0.6843157 0.0660653), wk = 0.0029326 k( 195) = ( 0.4019945 0.6775739 0.0792784), wk = 0.0029326 k( 196) = ( 0.3979946 0.6708320 0.0924915), wk = 0.0029326 k( 197) = ( 0.3939948 0.6640901 0.1057045), wk = 0.0029326 k( 198) = ( 0.3899949 0.6573482 0.1189176), wk = 0.0029326 k( 199) = ( 0.3859951 0.6506064 0.1321307), wk = 0.0029326 k( 200) = ( 0.3819952 0.6438645 0.1453437), wk = 0.0029326 k( 201) = ( 0.3779953 0.6371226 0.1585568), wk = 0.0029326 k( 202) = ( 0.3739955 0.6303807 0.1717699), wk = 0.0029326 k( 203) = ( 0.3699956 0.6236389 0.1849829), wk = 0.0029326 k( 204) = ( 0.3659958 0.6168970 0.1981960), wk = 0.0029326 k( 205) = ( 0.3619959 0.6101551 0.2114091), wk = 0.0029326 k( 206) = ( 0.3579961 0.6034132 0.2246221), wk = 0.0029326 k( 207) = ( 0.3539962 0.5966714 0.2378352), wk = 0.0029326 k( 208) = ( 0.3499964 0.5899295 0.2510483), wk = 0.0029326 k( 209) = ( 0.3459965 0.5831876 0.2642613), wk = 0.0029326 k( 210) = ( 0.3419967 0.5764457 0.2774744), wk = 0.0029326 k( 211) = ( 0.3379968 0.5697038 0.2906875), wk = 0.0029326 k( 212) = ( 0.3339970 0.5629620 0.3039005), wk = 0.0029326 k( 213) = ( 0.3299971 0.5562201 0.3171136), wk = 0.0029326 k( 214) = ( 0.3259972 0.5494782 0.3303267), wk = 0.0029326 k( 215) = ( 0.3219974 0.5427363 0.3435397), wk = 0.0029326 k( 216) = ( 0.3179975 0.5359945 0.3567528), wk = 0.0029326 k( 217) = ( 0.3139977 0.5292526 0.3699659), wk = 0.0029326 k( 218) = ( 0.3099978 0.5225107 0.3831789), wk = 0.0029326 k( 219) = ( 0.3059980 0.5157688 0.3963920), wk = 0.0029326 k( 220) = ( 0.3019981 0.5090270 0.4096051), wk = 0.0029326 k( 221) = ( 0.2979983 0.5022851 0.4228181), wk = 0.0029326 k( 222) = ( 0.2939984 0.4955432 0.4360312), wk = 0.0029326 k( 223) = ( 0.2899986 0.4888013 0.4492443), wk = 0.0029326 k( 224) = ( 0.2859987 0.4820595 0.4624573), wk = 0.0029326 k( 225) = ( 0.2819988 0.4753176 0.4756704), wk = 0.0029326 k( 226) = ( 0.2779990 0.4685757 0.4888835), wk = 0.0029326 k( 227) = ( 0.2739991 0.4618338 0.5020965), wk = 0.0029326 k( 228) = ( 0.2699993 0.4550920 0.5153096), wk = 0.0029326 k( 229) = ( 0.2659994 0.4483501 0.5285227), wk = 0.0029326 k( 230) = ( 0.2619996 0.4416082 0.5417357), wk = 0.0029326 k( 231) = ( 0.2579997 0.4348663 0.5549488), wk = 0.0029326 k( 232) = ( 0.2539999 0.4281244 0.5681619), wk = 0.0029326 k( 233) = ( 0.2500000 0.4213826 0.5813749), wk = 0.0029326 k( 234) = ( 0.2500000 0.4213826 0.5813749), wk = 0.0029326 k( 235) = ( 0.2407407 0.4268760 0.5706087), wk = 0.0029326 k( 236) = ( 0.2314815 0.4323693 0.5598425), wk = 0.0029326 k( 237) = ( 0.2222222 0.4378627 0.5490763), wk = 0.0029326 k( 238) = ( 0.2129630 0.4433561 0.5383101), wk = 0.0029326 k( 239) = ( 0.2037037 0.4488495 0.5275439), wk = 0.0029326 k( 240) = ( 0.1944444 0.4543429 0.5167777), wk = 0.0029326 k( 241) = ( 0.1851852 0.4598362 0.5060115), wk = 0.0029326 k( 242) = ( 0.1759259 0.4653296 0.4952453), wk = 0.0029326 k( 243) = ( 0.1666667 0.4708230 0.4844791), wk = 0.0029326 k( 244) = ( 0.1574074 0.4763164 0.4737129), wk = 0.0029326 k( 245) = ( 0.1481482 0.4818098 0.4629467), wk = 0.0029326 k( 246) = ( 0.1388889 0.4873031 0.4521805), wk = 0.0029326 k( 247) = ( 0.1296296 0.4927965 0.4414143), wk = 0.0029326 k( 248) = ( 0.1203704 0.4982899 0.4306481), wk = 0.0029326 k( 249) = ( 0.1111111 0.5037833 0.4198819), wk = 0.0029326 k( 250) = ( 0.1018518 0.5092767 0.4091157), wk = 0.0029326 k( 251) = ( 0.0925926 0.5147700 0.3983495), wk = 0.0029326 k( 252) = ( 0.0833333 0.5202634 0.3875833), wk = 0.0029326 k( 253) = ( 0.0740741 0.5257568 0.3768171), wk = 0.0029326 k( 254) = ( 0.0648148 0.5312502 0.3660509), wk = 0.0029326 k( 255) = ( 0.0555556 0.5367436 0.3552847), wk = 0.0029326 k( 256) = ( 0.0462963 0.5422369 0.3445185), wk = 0.0029326 k( 257) = ( 0.0370370 0.5477303 0.3337523), wk = 0.0029326 k( 258) = ( 0.0277778 0.5532237 0.3229861), wk = 0.0029326 k( 259) = ( 0.0185185 0.5587171 0.3122199), wk = 0.0029326 k( 260) = ( 0.0092593 0.5642105 0.3014537), wk = 0.0029326 k( 261) = ( 0.0000000 0.5697038 0.2906875), wk = 0.0029326 k( 262) = ( 0.0000000 0.5697038 0.2906875), wk = 0.0029326 k( 263) = ( -0.0121712 0.5654661 0.2989928), wk = 0.0029326 k( 264) = ( -0.0243425 0.5612284 0.3072982), wk = 0.0029326 k( 265) = ( -0.0365137 0.5569906 0.3156035), wk = 0.0029326 k( 266) = ( -0.0486850 0.5527528 0.3239089), wk = 0.0029326 k( 267) = ( -0.0608562 0.5485151 0.3322142), wk = 0.0029326 k( 268) = ( -0.0730275 0.5442773 0.3405196), wk = 0.0029326 k( 269) = ( -0.0851987 0.5400396 0.3488250), wk = 0.0029326 k( 270) = ( -0.0973700 0.5358018 0.3571303), wk = 0.0029326 k( 271) = ( -0.1095412 0.5315641 0.3654357), wk = 0.0029326 k( 272) = ( -0.1217125 0.5273263 0.3737410), wk = 0.0029326 k( 273) = ( -0.1338837 0.5230886 0.3820464), wk = 0.0029326 k( 274) = ( -0.1460549 0.5188508 0.3903517), wk = 0.0029326 k( 275) = ( -0.1582262 0.5146131 0.3986571), wk = 0.0029326 k( 276) = ( -0.1703974 0.5103753 0.4069624), wk = 0.0029326 k( 277) = ( -0.1825687 0.5061376 0.4152678), wk = 0.0029326 k( 278) = ( -0.1947399 0.5018998 0.4235732), wk = 0.0029326 k( 279) = ( -0.2069112 0.4976621 0.4318785), wk = 0.0029326 k( 280) = ( -0.2190824 0.4934243 0.4401839), wk = 0.0029326 k( 281) = ( -0.2312537 0.4891866 0.4484892), wk = 0.0029326 k( 282) = ( -0.2434249 0.4849488 0.4567946), wk = 0.0029326 k( 283) = ( -0.2555962 0.4807111 0.4650999), wk = 0.0029326 k( 284) = ( -0.2677674 0.4764733 0.4734053), wk = 0.0029326 k( 285) = ( -0.2799387 0.4722356 0.4817107), wk = 0.0029326 k( 286) = ( -0.2921099 0.4679978 0.4900160), wk = 0.0029326 k( 287) = ( -0.3042811 0.4637601 0.4983214), wk = 0.0029326 k( 288) = ( -0.3164524 0.4595223 0.5066267), wk = 0.0029326 k( 289) = ( -0.3286236 0.4552846 0.5149321), wk = 0.0029326 k( 290) = ( -0.3407949 0.4510468 0.5232374), wk = 0.0029326 k( 291) = ( -0.3529661 0.4468091 0.5315428), wk = 0.0029326 k( 292) = ( -0.3651374 0.4425713 0.5398481), wk = 0.0029326 k( 293) = ( -0.3773086 0.4383336 0.5481535), wk = 0.0029326 k( 294) = ( -0.3894799 0.4340958 0.5564588), wk = 0.0029326 k( 295) = ( -0.4016511 0.4298581 0.5647642), wk = 0.0029326 k( 296) = ( -0.4138224 0.4256203 0.5730696), wk = 0.0029326 k( 297) = ( -0.4259936 0.4213826 0.5813749), wk = 0.0029326 k( 298) = ( -0.4259936 0.4213826 0.5813749), wk = 0.0029326 k( 299) = ( -0.4333942 0.4089086 0.5813749), wk = 0.0029326 k( 300) = ( -0.4407949 0.3964346 0.5813749), wk = 0.0029326 k( 301) = ( -0.4481955 0.3839606 0.5813749), wk = 0.0029326 k( 302) = ( -0.4555962 0.3714866 0.5813749), wk = 0.0029326 k( 303) = ( -0.4629968 0.3590126 0.5813749), wk = 0.0029326 k( 304) = ( -0.4703974 0.3465386 0.5813749), wk = 0.0029326 k( 305) = ( -0.4777981 0.3340646 0.5813749), wk = 0.0029326 k( 306) = ( -0.4851987 0.3215906 0.5813749), wk = 0.0029326 k( 307) = ( -0.4925994 0.3091165 0.5813749), wk = 0.0029326 k( 308) = ( -0.5000000 0.2966425 0.5813749), wk = 0.0029326 k( 309) = ( 0.0000000 0.0000000 0.5813749), wk = 0.0029326 k( 310) = ( 0.0078125 0.0131682 0.5813749), wk = 0.0029326 k( 311) = ( 0.0156250 0.0263364 0.5813749), wk = 0.0029326 k( 312) = ( 0.0234375 0.0395046 0.5813749), wk = 0.0029326 k( 313) = ( 0.0312500 0.0526728 0.5813749), wk = 0.0029326 k( 314) = ( 0.0390625 0.0658410 0.5813749), wk = 0.0029326 k( 315) = ( 0.0468750 0.0790092 0.5813749), wk = 0.0029326 k( 316) = ( 0.0546875 0.0921774 0.5813749), wk = 0.0029326 k( 317) = ( 0.0625000 0.1053456 0.5813749), wk = 0.0029326 k( 318) = ( 0.0703125 0.1185138 0.5813749), wk = 0.0029326 k( 319) = ( 0.0781250 0.1316821 0.5813749), wk = 0.0029326 k( 320) = ( 0.0859375 0.1448503 0.5813749), wk = 0.0029326 k( 321) = ( 0.0937500 0.1580185 0.5813749), wk = 0.0029326 k( 322) = ( 0.1015625 0.1711867 0.5813749), wk = 0.0029326 k( 323) = ( 0.1093750 0.1843549 0.5813749), wk = 0.0029326 k( 324) = ( 0.1171875 0.1975231 0.5813749), wk = 0.0029326 k( 325) = ( 0.1250000 0.2106913 0.5813749), wk = 0.0029326 k( 326) = ( 0.1328125 0.2238595 0.5813749), wk = 0.0029326 k( 327) = ( 0.1406250 0.2370277 0.5813749), wk = 0.0029326 k( 328) = ( 0.1484375 0.2501959 0.5813749), wk = 0.0029326 k( 329) = ( 0.1562500 0.2633641 0.5813749), wk = 0.0029326 k( 330) = ( 0.1640625 0.2765323 0.5813749), wk = 0.0029326 k( 331) = ( 0.1718750 0.2897005 0.5813749), wk = 0.0029326 k( 332) = ( 0.1796875 0.3028687 0.5813749), wk = 0.0029326 k( 333) = ( 0.1875000 0.3160369 0.5813749), wk = 0.0029326 k( 334) = ( 0.1953125 0.3292051 0.5813749), wk = 0.0029326 k( 335) = ( 0.2031250 0.3423733 0.5813749), wk = 0.0029326 k( 336) = ( 0.2109375 0.3555415 0.5813749), wk = 0.0029326 k( 337) = ( 0.2187500 0.3687098 0.5813749), wk = 0.0029326 k( 338) = ( 0.2265625 0.3818780 0.5813749), wk = 0.0029326 k( 339) = ( 0.2343750 0.3950462 0.5813749), wk = 0.0029326 k( 340) = ( 0.2421875 0.4082144 0.5813749), wk = 0.0029326 k( 341) = ( 0.2500000 0.4213826 0.5813749), wk = 0.0029326 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029326 k( 2) = ( 0.0000000 0.0000000 0.0131579), wk = 0.0029326 k( 3) = ( 0.0000000 0.0000000 0.0263158), wk = 0.0029326 k( 4) = ( 0.0000000 0.0000000 0.0394737), wk = 0.0029326 k( 5) = ( 0.0000000 0.0000000 0.0526316), wk = 0.0029326 k( 6) = ( 0.0000000 0.0000000 0.0657895), wk = 0.0029326 k( 7) = ( 0.0000000 0.0000000 0.0789474), wk = 0.0029326 k( 8) = ( 0.0000000 0.0000000 0.0921053), wk = 0.0029326 k( 9) = ( 0.0000000 0.0000000 0.1052632), wk = 0.0029326 k( 10) = ( 0.0000000 0.0000000 0.1184210), wk = 0.0029326 k( 11) = ( 0.0000000 0.0000000 0.1315790), wk = 0.0029326 k( 12) = ( 0.0000000 0.0000000 0.1447368), wk = 0.0029326 k( 13) = ( 0.0000000 0.0000000 0.1578947), wk = 0.0029326 k( 14) = ( 0.0000000 0.0000000 0.1710526), wk = 0.0029326 k( 15) = ( 0.0000000 0.0000000 0.1842105), wk = 0.0029326 k( 16) = ( 0.0000000 0.0000000 0.1973684), wk = 0.0029326 k( 17) = ( 0.0000000 0.0000000 0.2105263), wk = 0.0029326 k( 18) = ( 0.0000000 0.0000000 0.2236842), wk = 0.0029326 k( 19) = ( 0.0000000 0.0000000 0.2368421), wk = 0.0029326 k( 20) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0029326 k( 21) = ( 0.0000000 0.0000000 0.2631579), wk = 0.0029326 k( 22) = ( 0.0000000 0.0000000 0.2763158), wk = 0.0029326 k( 23) = ( 0.0000000 0.0000000 0.2894737), wk = 0.0029326 k( 24) = ( 0.0000000 0.0000000 0.3026316), wk = 0.0029326 k( 25) = ( 0.0000000 0.0000000 0.3157895), wk = 0.0029326 k( 26) = ( 0.0000000 0.0000000 0.3289474), wk = 0.0029326 k( 27) = ( 0.0000000 0.0000000 0.3421053), wk = 0.0029326 k( 28) = ( 0.0000000 0.0000000 0.3552632), wk = 0.0029326 k( 29) = ( 0.0000000 0.0000000 0.3684211), wk = 0.0029326 k( 30) = ( 0.0000000 0.0000000 0.3815790), wk = 0.0029326 k( 31) = ( 0.0000000 0.0000000 0.3947368), wk = 0.0029326 k( 32) = ( 0.0000000 0.0000000 0.4078947), wk = 0.0029326 k( 33) = ( 0.0000000 0.0000000 0.4210526), wk = 0.0029326 k( 34) = ( 0.0000000 0.0000000 0.4342105), wk = 0.0029326 k( 35) = ( 0.0000000 0.0000000 0.4473684), wk = 0.0029326 k( 36) = ( 0.0000000 0.0000000 0.4605263), wk = 0.0029326 k( 37) = ( 0.0000000 0.0000000 0.4736842), wk = 0.0029326 k( 38) = ( 0.0000000 0.0000000 0.4868421), wk = 0.0029326 k( 39) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029326 k( 40) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029326 k( 41) = ( -0.0131579 0.0131579 0.5000000), wk = 0.0029326 k( 42) = ( -0.0263158 0.0263158 0.5000000), wk = 0.0029326 k( 43) = ( -0.0394737 0.0394737 0.5000000), wk = 0.0029326 k( 44) = ( -0.0526316 0.0526316 0.5000000), wk = 0.0029326 k( 45) = ( -0.0657895 0.0657895 0.5000000), wk = 0.0029326 k( 46) = ( -0.0789474 0.0789474 0.5000000), wk = 0.0029326 k( 47) = ( -0.0921053 0.0921053 0.5000000), wk = 0.0029326 k( 48) = ( -0.1052632 0.1052632 0.5000000), wk = 0.0029326 k( 49) = ( -0.1184210 0.1184210 0.5000000), wk = 0.0029326 k( 50) = ( -0.1315790 0.1315790 0.5000000), wk = 0.0029326 k( 51) = ( -0.1447368 0.1447368 0.5000000), wk = 0.0029326 k( 52) = ( -0.1578947 0.1578947 0.5000000), wk = 0.0029326 k( 53) = ( -0.1710526 0.1710526 0.5000000), wk = 0.0029326 k( 54) = ( -0.1842105 0.1842105 0.5000000), wk = 0.0029326 k( 55) = ( -0.1973684 0.1973684 0.5000000), wk = 0.0029326 k( 56) = ( -0.2105263 0.2105263 0.5000000), wk = 0.0029326 k( 57) = ( -0.2236842 0.2236842 0.5000000), wk = 0.0029326 k( 58) = ( -0.2368421 0.2368421 0.5000000), wk = 0.0029326 k( 59) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0029326 k( 60) = ( -0.2631579 0.2631579 0.5000000), wk = 0.0029326 k( 61) = ( -0.2763158 0.2763158 0.5000000), wk = 0.0029326 k( 62) = ( -0.2894737 0.2894737 0.5000000), wk = 0.0029326 k( 63) = ( -0.3026316 0.3026316 0.5000000), wk = 0.0029326 k( 64) = ( -0.3157895 0.3157895 0.5000000), wk = 0.0029326 k( 65) = ( -0.3289474 0.3289474 0.5000000), wk = 0.0029326 k( 66) = ( -0.3421053 0.3421053 0.5000000), wk = 0.0029326 k( 67) = ( -0.3552632 0.3552632 0.5000000), wk = 0.0029326 k( 68) = ( -0.3684211 0.3684211 0.5000000), wk = 0.0029326 k( 69) = ( -0.3815789 0.3815789 0.5000000), wk = 0.0029326 k( 70) = ( -0.3947368 0.3947368 0.5000000), wk = 0.0029326 k( 71) = ( -0.4078947 0.4078947 0.5000000), wk = 0.0029326 k( 72) = ( -0.4210526 0.4210526 0.5000000), wk = 0.0029326 k( 73) = ( -0.4342105 0.4342105 0.5000000), wk = 0.0029326 k( 74) = ( -0.4473684 0.4473684 0.5000000), wk = 0.0029326 k( 75) = ( -0.4605263 0.4605263 0.5000000), wk = 0.0029326 k( 76) = ( -0.4736842 0.4736842 0.5000000), wk = 0.0029326 k( 77) = ( -0.4868421 0.4868421 0.5000000), wk = 0.0029326 k( 78) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0029326 k( 79) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0029326 k( 80) = ( -0.4907407 0.4907407 0.4907407), wk = 0.0029326 k( 81) = ( -0.4814815 0.4814815 0.4814815), wk = 0.0029326 k( 82) = ( -0.4722222 0.4722222 0.4722222), wk = 0.0029326 k( 83) = ( -0.4629630 0.4629630 0.4629630), wk = 0.0029326 k( 84) = ( -0.4537037 0.4537037 0.4537037), wk = 0.0029326 k( 85) = ( -0.4444444 0.4444444 0.4444444), wk = 0.0029326 k( 86) = ( -0.4351852 0.4351852 0.4351852), wk = 0.0029326 k( 87) = ( -0.4259259 0.4259259 0.4259259), wk = 0.0029326 k( 88) = ( -0.4166667 0.4166667 0.4166667), wk = 0.0029326 k( 89) = ( -0.4074074 0.4074074 0.4074074), wk = 0.0029326 k( 90) = ( -0.3981481 0.3981481 0.3981481), wk = 0.0029326 k( 91) = ( -0.3888889 0.3888889 0.3888889), wk = 0.0029326 k( 92) = ( -0.3796296 0.3796296 0.3796296), wk = 0.0029326 k( 93) = ( -0.3703704 0.3703704 0.3703704), wk = 0.0029326 k( 94) = ( -0.3611111 0.3611111 0.3611111), wk = 0.0029326 k( 95) = ( -0.3518519 0.3518519 0.3518519), wk = 0.0029326 k( 96) = ( -0.3425926 0.3425926 0.3425926), wk = 0.0029326 k( 97) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0029326 k( 98) = ( -0.3240741 0.3240741 0.3240741), wk = 0.0029326 k( 99) = ( -0.3148148 0.3148148 0.3148148), wk = 0.0029326 k( 100) = ( -0.3055556 0.3055556 0.3055556), wk = 0.0029326 k( 101) = ( -0.2962963 0.2962963 0.2962963), wk = 0.0029326 k( 102) = ( -0.2870370 0.2870370 0.2870370), wk = 0.0029326 k( 103) = ( -0.2777778 0.2777778 0.2777778), wk = 0.0029326 k( 104) = ( -0.2685185 0.2685185 0.2685185), wk = 0.0029326 k( 105) = ( -0.2592593 0.2592593 0.2592593), wk = 0.0029326 k( 106) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0029326 k( 107) = ( -0.2407407 0.2407407 0.2407407), wk = 0.0029326 k( 108) = ( -0.2314815 0.2314815 0.2314815), wk = 0.0029326 k( 109) = ( -0.2222222 0.2222222 0.2222222), wk = 0.0029326 k( 110) = ( -0.2129630 0.2129630 0.2129630), wk = 0.0029326 k( 111) = ( -0.2037037 0.2037037 0.2037037), wk = 0.0029326 k( 112) = ( -0.1944444 0.1944444 0.1944444), wk = 0.0029326 k( 113) = ( -0.1851852 0.1851852 0.1851852), wk = 0.0029326 k( 114) = ( -0.1759259 0.1759259 0.1759259), wk = 0.0029326 k( 115) = ( -0.1666667 0.1666667 0.1666667), wk = 0.0029326 k( 116) = ( -0.1574074 0.1574074 0.1574074), wk = 0.0029326 k( 117) = ( -0.1481482 0.1481482 0.1481482), wk = 0.0029326 k( 118) = ( -0.1388889 0.1388889 0.1388889), wk = 0.0029326 k( 119) = ( -0.1296296 0.1296296 0.1296296), wk = 0.0029326 k( 120) = ( -0.1203704 0.1203704 0.1203704), wk = 0.0029326 k( 121) = ( -0.1111111 0.1111111 0.1111111), wk = 0.0029326 k( 122) = ( -0.1018518 0.1018518 0.1018518), wk = 0.0029326 k( 123) = ( -0.0925926 0.0925926 0.0925926), wk = 0.0029326 k( 124) = ( -0.0833333 0.0833333 0.0833333), wk = 0.0029326 k( 125) = ( -0.0740741 0.0740741 0.0740741), wk = 0.0029326 k( 126) = ( -0.0648148 0.0648148 0.0648148), wk = 0.0029326 k( 127) = ( -0.0555556 0.0555556 0.0555556), wk = 0.0029326 k( 128) = ( -0.0462963 0.0462963 0.0462963), wk = 0.0029326 k( 129) = ( -0.0370370 0.0370370 0.0370370), wk = 0.0029326 k( 130) = ( -0.0277778 0.0277778 0.0277778), wk = 0.0029326 k( 131) = ( -0.0185185 0.0185185 0.0185185), wk = 0.0029326 k( 132) = ( -0.0092593 0.0092593 0.0092593), wk = 0.0029326 k( 133) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029326 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029326 k( 135) = ( 0.0078888 0.0078888 -0.0078888), wk = 0.0029326 k( 136) = ( 0.0157775 0.0157775 -0.0157775), wk = 0.0029326 k( 137) = ( 0.0236663 0.0236663 -0.0236663), wk = 0.0029326 k( 138) = ( 0.0315551 0.0315551 -0.0315551), wk = 0.0029326 k( 139) = ( 0.0394439 0.0394439 -0.0394439), wk = 0.0029326 k( 140) = ( 0.0473326 0.0473326 -0.0473326), wk = 0.0029326 k( 141) = ( 0.0552214 0.0552214 -0.0552214), wk = 0.0029326 k( 142) = ( 0.0631102 0.0631102 -0.0631102), wk = 0.0029326 k( 143) = ( 0.0709989 0.0709989 -0.0709989), wk = 0.0029326 k( 144) = ( 0.0788877 0.0788877 -0.0788877), wk = 0.0029326 k( 145) = ( 0.0867765 0.0867765 -0.0867765), wk = 0.0029326 k( 146) = ( 0.0946652 0.0946652 -0.0946652), wk = 0.0029326 k( 147) = ( 0.1025540 0.1025540 -0.1025540), wk = 0.0029326 k( 148) = ( 0.1104428 0.1104428 -0.1104428), wk = 0.0029326 k( 149) = ( 0.1183316 0.1183316 -0.1183316), wk = 0.0029326 k( 150) = ( 0.1262203 0.1262203 -0.1262203), wk = 0.0029326 k( 151) = ( 0.1341091 0.1341091 -0.1341091), wk = 0.0029326 k( 152) = ( 0.1419979 0.1419979 -0.1419979), wk = 0.0029326 k( 153) = ( 0.1498866 0.1498866 -0.1498866), wk = 0.0029326 k( 154) = ( 0.1577754 0.1577754 -0.1577754), wk = 0.0029326 k( 155) = ( 0.1656642 0.1656642 -0.1656642), wk = 0.0029326 k( 156) = ( 0.1735530 0.1735529 -0.1735530), wk = 0.0029326 k( 157) = ( 0.1814417 0.1814417 -0.1814417), wk = 0.0029326 k( 158) = ( 0.1893305 0.1893305 -0.1893305), wk = 0.0029326 k( 159) = ( 0.1972193 0.1972193 -0.1972193), wk = 0.0029326 k( 160) = ( 0.2051080 0.2051080 -0.2051080), wk = 0.0029326 k( 161) = ( 0.2129968 0.2129968 -0.2129968), wk = 0.0029326 k( 162) = ( 0.2208856 0.2208856 -0.2208856), wk = 0.0029326 k( 163) = ( 0.2287743 0.2287743 -0.2287743), wk = 0.0029326 k( 164) = ( 0.2366631 0.2366631 -0.2366631), wk = 0.0029326 k( 165) = ( 0.2445519 0.2445519 -0.2445519), wk = 0.0029326 k( 166) = ( 0.2524406 0.2524406 -0.2524406), wk = 0.0029326 k( 167) = ( 0.2603294 0.2603294 -0.2603294), wk = 0.0029326 k( 168) = ( 0.2682182 0.2682182 -0.2682182), wk = 0.0029326 k( 169) = ( 0.2761070 0.2761070 -0.2761070), wk = 0.0029326 k( 170) = ( 0.2839957 0.2839957 -0.2839957), wk = 0.0029326 k( 171) = ( 0.2918845 0.2918845 -0.2918845), wk = 0.0029326 k( 172) = ( 0.2997733 0.2997733 -0.2997733), wk = 0.0029326 k( 173) = ( 0.3076620 0.3076620 -0.3076620), wk = 0.0029326 k( 174) = ( 0.3155508 0.3155508 -0.3155508), wk = 0.0029326 k( 175) = ( 0.3234396 0.3234396 -0.3234396), wk = 0.0029326 k( 176) = ( 0.3313283 0.3313283 -0.3313283), wk = 0.0029326 k( 177) = ( 0.3392171 0.3392171 -0.3392171), wk = 0.0029326 k( 178) = ( 0.3471059 0.3471059 -0.3471059), wk = 0.0029326 k( 179) = ( 0.3549947 0.3549947 -0.3549947), wk = 0.0029326 k( 180) = ( 0.3628834 0.3628834 -0.3628834), wk = 0.0029326 k( 181) = ( 0.3707722 0.3707722 -0.3707722), wk = 0.0029326 k( 182) = ( 0.3786610 0.3786610 -0.3786610), wk = 0.0029326 k( 183) = ( 0.3865498 0.3865498 -0.3865497), wk = 0.0029326 k( 184) = ( 0.3944385 0.3944385 -0.3944385), wk = 0.0029326 k( 185) = ( 0.4023273 0.4023273 -0.4023273), wk = 0.0029326 k( 186) = ( 0.4102161 0.4102161 -0.4102161), wk = 0.0029326 k( 187) = ( 0.4181048 0.4181048 -0.4181048), wk = 0.0029326 k( 188) = ( 0.4259936 0.4259936 -0.4259936), wk = 0.0029326 k( 189) = ( 0.4259936 0.4259936 -0.4259936), wk = 0.0029326 k( 190) = ( 0.4219937 0.4219937 -0.4106301), wk = 0.0029326 k( 191) = ( 0.4179939 0.4179939 -0.3952666), wk = 0.0029326 k( 192) = ( 0.4139940 0.4139940 -0.3799031), wk = 0.0029326 k( 193) = ( 0.4099942 0.4099942 -0.3645396), wk = 0.0029326 k( 194) = ( 0.4059943 0.4059943 -0.3491761), wk = 0.0029326 k( 195) = ( 0.4019945 0.4019945 -0.3338126), wk = 0.0029326 k( 196) = ( 0.3979946 0.3979946 -0.3184492), wk = 0.0029326 k( 197) = ( 0.3939948 0.3939948 -0.3030857), wk = 0.0029326 k( 198) = ( 0.3899949 0.3899949 -0.2877222), wk = 0.0029326 k( 199) = ( 0.3859951 0.3859950 -0.2723587), wk = 0.0029326 k( 200) = ( 0.3819952 0.3819952 -0.2569952), wk = 0.0029326 k( 201) = ( 0.3779953 0.3779953 -0.2416317), wk = 0.0029326 k( 202) = ( 0.3739955 0.3739955 -0.2262682), wk = 0.0029326 k( 203) = ( 0.3699956 0.3699956 -0.2109047), wk = 0.0029326 k( 204) = ( 0.3659958 0.3659958 -0.1955412), wk = 0.0029326 k( 205) = ( 0.3619959 0.3619959 -0.1801777), wk = 0.0029326 k( 206) = ( 0.3579961 0.3579961 -0.1648143), wk = 0.0029326 k( 207) = ( 0.3539962 0.3539962 -0.1494508), wk = 0.0029326 k( 208) = ( 0.3499964 0.3499964 -0.1340873), wk = 0.0029326 k( 209) = ( 0.3459965 0.3459965 -0.1187238), wk = 0.0029326 k( 210) = ( 0.3419967 0.3419967 -0.1033603), wk = 0.0029326 k( 211) = ( 0.3379968 0.3379968 -0.0879968), wk = 0.0029326 k( 212) = ( 0.3339970 0.3339970 -0.0726333), wk = 0.0029326 k( 213) = ( 0.3299971 0.3299971 -0.0572698), wk = 0.0029326 k( 214) = ( 0.3259972 0.3259972 -0.0419063), wk = 0.0029326 k( 215) = ( 0.3219974 0.3219974 -0.0265428), wk = 0.0029326 k( 216) = ( 0.3179975 0.3179975 -0.0111794), wk = 0.0029326 k( 217) = ( 0.3139977 0.3139977 0.0041842), wk = 0.0029326 k( 218) = ( 0.3099978 0.3099978 0.0195476), wk = 0.0029326 k( 219) = ( 0.3059980 0.3059980 0.0349111), wk = 0.0029326 k( 220) = ( 0.3019981 0.3019981 0.0502746), wk = 0.0029326 k( 221) = ( 0.2979983 0.2979983 0.0656381), wk = 0.0029326 k( 222) = ( 0.2939984 0.2939984 0.0810016), wk = 0.0029326 k( 223) = ( 0.2899986 0.2899986 0.0963651), wk = 0.0029326 k( 224) = ( 0.2859987 0.2859987 0.1117286), wk = 0.0029326 k( 225) = ( 0.2819988 0.2819988 0.1270921), wk = 0.0029326 k( 226) = ( 0.2779990 0.2779990 0.1424556), wk = 0.0029326 k( 227) = ( 0.2739991 0.2739991 0.1578190), wk = 0.0029326 k( 228) = ( 0.2699993 0.2699993 0.1731826), wk = 0.0029326 k( 229) = ( 0.2659994 0.2659994 0.1885460), wk = 0.0029326 k( 230) = ( 0.2619996 0.2619996 0.2039095), wk = 0.0029326 k( 231) = ( 0.2579997 0.2579997 0.2192730), wk = 0.0029326 k( 232) = ( 0.2539999 0.2539999 0.2346365), wk = 0.0029326 k( 233) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029326 k( 234) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029326 k( 235) = ( 0.2407407 0.2592593 0.2407407), wk = 0.0029326 k( 236) = ( 0.2314815 0.2685185 0.2314815), wk = 0.0029326 k( 237) = ( 0.2222222 0.2777778 0.2222222), wk = 0.0029326 k( 238) = ( 0.2129630 0.2870370 0.2129630), wk = 0.0029326 k( 239) = ( 0.2037037 0.2962963 0.2037037), wk = 0.0029326 k( 240) = ( 0.1944444 0.3055556 0.1944444), wk = 0.0029326 k( 241) = ( 0.1851852 0.3148148 0.1851852), wk = 0.0029326 k( 242) = ( 0.1759259 0.3240741 0.1759259), wk = 0.0029326 k( 243) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0029326 k( 244) = ( 0.1574074 0.3425926 0.1574074), wk = 0.0029326 k( 245) = ( 0.1481482 0.3518519 0.1481482), wk = 0.0029326 k( 246) = ( 0.1388889 0.3611111 0.1388889), wk = 0.0029326 k( 247) = ( 0.1296296 0.3703704 0.1296296), wk = 0.0029326 k( 248) = ( 0.1203704 0.3796296 0.1203704), wk = 0.0029326 k( 249) = ( 0.1111111 0.3888889 0.1111111), wk = 0.0029326 k( 250) = ( 0.1018518 0.3981482 0.1018518), wk = 0.0029326 k( 251) = ( 0.0925926 0.4074074 0.0925926), wk = 0.0029326 k( 252) = ( 0.0833333 0.4166667 0.0833333), wk = 0.0029326 k( 253) = ( 0.0740741 0.4259259 0.0740741), wk = 0.0029326 k( 254) = ( 0.0648148 0.4351852 0.0648148), wk = 0.0029326 k( 255) = ( 0.0555556 0.4444444 0.0555556), wk = 0.0029326 k( 256) = ( 0.0462963 0.4537037 0.0462963), wk = 0.0029326 k( 257) = ( 0.0370370 0.4629630 0.0370370), wk = 0.0029326 k( 258) = ( 0.0277778 0.4722222 0.0277778), wk = 0.0029326 k( 259) = ( 0.0185185 0.4814815 0.0185185), wk = 0.0029326 k( 260) = ( 0.0092593 0.4907407 0.0092593), wk = 0.0029326 k( 261) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0029326 k( 262) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0029326 k( 263) = ( -0.0121712 0.5021145 0.0121712), wk = 0.0029326 k( 264) = ( -0.0243425 0.5042289 0.0243425), wk = 0.0029326 k( 265) = ( -0.0365137 0.5063434 0.0365137), wk = 0.0029326 k( 266) = ( -0.0486850 0.5084579 0.0486850), wk = 0.0029326 k( 267) = ( -0.0608562 0.5105723 0.0608562), wk = 0.0029326 k( 268) = ( -0.0730275 0.5126868 0.0730275), wk = 0.0029326 k( 269) = ( -0.0851987 0.5148013 0.0851987), wk = 0.0029326 k( 270) = ( -0.0973700 0.5169158 0.0973700), wk = 0.0029326 k( 271) = ( -0.1095412 0.5190302 0.1095412), wk = 0.0029326 k( 272) = ( -0.1217125 0.5211447 0.1217125), wk = 0.0029326 k( 273) = ( -0.1338837 0.5232592 0.1338837), wk = 0.0029326 k( 274) = ( -0.1460549 0.5253736 0.1460549), wk = 0.0029326 k( 275) = ( -0.1582262 0.5274881 0.1582262), wk = 0.0029326 k( 276) = ( -0.1703974 0.5296026 0.1703974), wk = 0.0029326 k( 277) = ( -0.1825687 0.5317170 0.1825687), wk = 0.0029326 k( 278) = ( -0.1947399 0.5338315 0.1947399), wk = 0.0029326 k( 279) = ( -0.2069112 0.5359460 0.2069112), wk = 0.0029326 k( 280) = ( -0.2190824 0.5380604 0.2190824), wk = 0.0029326 k( 281) = ( -0.2312537 0.5401749 0.2312537), wk = 0.0029326 k( 282) = ( -0.2434249 0.5422894 0.2434249), wk = 0.0029326 k( 283) = ( -0.2555962 0.5444038 0.2555962), wk = 0.0029326 k( 284) = ( -0.2677674 0.5465183 0.2677674), wk = 0.0029326 k( 285) = ( -0.2799387 0.5486328 0.2799387), wk = 0.0029326 k( 286) = ( -0.2921099 0.5507473 0.2921099), wk = 0.0029326 k( 287) = ( -0.3042811 0.5528617 0.3042811), wk = 0.0029326 k( 288) = ( -0.3164524 0.5549762 0.3164524), wk = 0.0029326 k( 289) = ( -0.3286236 0.5570906 0.3286236), wk = 0.0029326 k( 290) = ( -0.3407949 0.5592051 0.3407949), wk = 0.0029326 k( 291) = ( -0.3529661 0.5613196 0.3529661), wk = 0.0029326 k( 292) = ( -0.3651374 0.5634341 0.3651374), wk = 0.0029326 k( 293) = ( -0.3773086 0.5655485 0.3773086), wk = 0.0029326 k( 294) = ( -0.3894799 0.5676630 0.3894799), wk = 0.0029326 k( 295) = ( -0.4016511 0.5697775 0.4016511), wk = 0.0029326 k( 296) = ( -0.4138224 0.5718919 0.4138224), wk = 0.0029326 k( 297) = ( -0.4259936 0.5740064 0.4259936), wk = 0.0029326 k( 298) = ( -0.4259936 0.5740064 0.4259936), wk = 0.0029326 k( 299) = ( -0.4333942 0.5666058 0.4333942), wk = 0.0029326 k( 300) = ( -0.4407949 0.5592051 0.4407949), wk = 0.0029326 k( 301) = ( -0.4481955 0.5518045 0.4481955), wk = 0.0029326 k( 302) = ( -0.4555962 0.5444038 0.4555962), wk = 0.0029326 k( 303) = ( -0.4629968 0.5370032 0.4629968), wk = 0.0029326 k( 304) = ( -0.4703974 0.5296026 0.4703974), wk = 0.0029326 k( 305) = ( -0.4777981 0.5222019 0.4777981), wk = 0.0029326 k( 306) = ( -0.4851987 0.5148013 0.4851987), wk = 0.0029326 k( 307) = ( -0.4925994 0.5074006 0.4925994), wk = 0.0029326 k( 308) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0029326 k( 309) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029326 k( 310) = ( 0.0078125 0.0078125 0.4921875), wk = 0.0029326 k( 311) = ( 0.0156250 0.0156250 0.4843750), wk = 0.0029326 k( 312) = ( 0.0234375 0.0234375 0.4765625), wk = 0.0029326 k( 313) = ( 0.0312500 0.0312500 0.4687500), wk = 0.0029326 k( 314) = ( 0.0390625 0.0390625 0.4609375), wk = 0.0029326 k( 315) = ( 0.0468750 0.0468750 0.4531250), wk = 0.0029326 k( 316) = ( 0.0546875 0.0546875 0.4453125), wk = 0.0029326 k( 317) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0029326 k( 318) = ( 0.0703125 0.0703125 0.4296875), wk = 0.0029326 k( 319) = ( 0.0781250 0.0781250 0.4218750), wk = 0.0029326 k( 320) = ( 0.0859375 0.0859375 0.4140625), wk = 0.0029326 k( 321) = ( 0.0937500 0.0937500 0.4062500), wk = 0.0029326 k( 322) = ( 0.1015625 0.1015625 0.3984375), wk = 0.0029326 k( 323) = ( 0.1093750 0.1093750 0.3906250), wk = 0.0029326 k( 324) = ( 0.1171875 0.1171875 0.3828125), wk = 0.0029326 k( 325) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0029326 k( 326) = ( 0.1328125 0.1328125 0.3671875), wk = 0.0029326 k( 327) = ( 0.1406250 0.1406250 0.3593750), wk = 0.0029326 k( 328) = ( 0.1484375 0.1484375 0.3515625), wk = 0.0029326 k( 329) = ( 0.1562500 0.1562500 0.3437500), wk = 0.0029326 k( 330) = ( 0.1640625 0.1640625 0.3359375), wk = 0.0029326 k( 331) = ( 0.1718750 0.1718750 0.3281250), wk = 0.0029326 k( 332) = ( 0.1796875 0.1796875 0.3203125), wk = 0.0029326 k( 333) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0029326 k( 334) = ( 0.1953125 0.1953125 0.3046875), wk = 0.0029326 k( 335) = ( 0.2031250 0.2031250 0.2968750), wk = 0.0029326 k( 336) = ( 0.2109375 0.2109375 0.2890625), wk = 0.0029326 k( 337) = ( 0.2187500 0.2187500 0.2812500), wk = 0.0029326 k( 338) = ( 0.2265625 0.2265625 0.2734375), wk = 0.0029326 k( 339) = ( 0.2343750 0.2343750 0.2656250), wk = 0.0029326 k( 340) = ( 0.2421875 0.2421875 0.2578125), wk = 0.0029326 k( 341) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029326 Dense grid: 36183 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 24641 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 186, 40) NL pseudopotentials 0.18 Mb ( 93, 124) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1006) G-vector shells 0.00 Mb ( 467) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.45 Mb ( 186, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.15 Mb ( 124, 2, 40) The potential is recalculated from file : ./FeGe2.save/charge-density.dat Starting wfc are 68 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.5 secs Computing kpt #: 2 total cpu time spent up to now is 2.8 secs Computing kpt #: 3 total cpu time spent up to now is 3.1 secs Computing kpt #: 4 total cpu time spent up to now is 3.5 secs Computing kpt #: 5 total cpu time spent up to now is 3.8 secs Computing kpt #: 6 total cpu time spent up to now is 4.1 secs Computing kpt #: 7 total cpu time spent up to now is 4.5 secs Computing kpt #: 8 total cpu time spent up to now is 4.8 secs Computing kpt #: 9 total cpu time spent up to now is 5.1 secs Computing kpt #: 10 total cpu time spent up to now is 5.4 secs Computing kpt #: 11 total cpu time spent up to now is 5.8 secs Computing kpt #: 12 total cpu time spent up to now is 6.1 secs Computing kpt #: 13 total cpu time spent up to now is 6.4 secs Computing kpt #: 14 total cpu time spent up to now is 6.8 secs Computing kpt #: 15 total cpu time spent up to now is 7.1 secs Computing kpt #: 16 total cpu time spent up to now is 7.5 secs Computing kpt #: 17 total cpu time spent up to now is 7.8 secs Computing kpt #: 18 total cpu time spent up to now is 8.2 secs Computing kpt #: 19 total cpu time spent up to now is 8.6 secs Computing kpt #: 20 total cpu time spent up to now is 8.9 secs Computing kpt #: 21 total cpu time spent up to now is 9.2 secs Computing kpt #: 22 total cpu time spent up to now is 9.5 secs Computing kpt #: 23 total cpu time spent up to now is 9.8 secs Computing kpt #: 24 total cpu time spent up to now is 10.0 secs Computing kpt #: 25 total cpu time spent up to now is 10.3 secs Computing kpt #: 26 total cpu time spent up to now is 10.6 secs Computing kpt #: 27 total cpu time spent up to now is 10.9 secs Computing kpt #: 28 total cpu time spent up to now is 11.1 secs Computing kpt #: 29 total cpu time spent up to now is 11.4 secs Computing kpt #: 30 total cpu time spent up to now is 11.7 secs Computing kpt #: 31 total cpu time spent up to now is 12.0 secs Computing kpt #: 32 total cpu time spent up to now is 12.3 secs Computing kpt #: 33 total cpu time spent up to now is 12.6 secs Computing kpt #: 34 total cpu time spent up to now is 12.8 secs Computing kpt #: 35 total cpu time spent up to now is 13.1 secs Computing kpt #: 36 total cpu time spent up to now is 13.4 secs Computing kpt #: 37 total cpu time spent up to now is 13.7 secs Computing kpt #: 38 total cpu time spent up to now is 13.9 secs Computing kpt #: 39 total cpu time spent up to now is 14.2 secs Computing kpt #: 40 total cpu time spent up to now is 14.4 secs Computing kpt #: 41 total cpu time spent up to now is 14.7 secs Computing kpt #: 42 total cpu time spent up to now is 15.0 secs Computing kpt #: 43 total cpu time spent up to now is 15.2 secs Computing kpt #: 44 total cpu time spent up to now is 15.5 secs Computing kpt #: 45 total cpu time spent up to now is 15.8 secs Computing kpt #: 46 total cpu time spent up to now is 16.1 secs Computing kpt #: 47 total cpu time spent up to now is 16.4 secs Computing kpt #: 48 total cpu time spent up to now is 16.7 secs Computing kpt #: 49 total cpu time spent up to now is 17.0 secs Computing kpt #: 50 total cpu time spent up to now is 17.3 secs Computing kpt #: 51 total cpu time spent up to now is 17.6 secs Computing kpt #: 52 total cpu time spent up to now is 18.0 secs Computing kpt #: 53 total cpu time spent up to now is 18.3 secs Computing kpt #: 54 total cpu time spent up to now is 18.7 secs Computing kpt #: 55 total cpu time spent up to now is 19.1 secs Computing kpt #: 56 total cpu time spent up to now is 19.5 secs Computing kpt #: 57 total cpu time spent up to now is 19.8 secs Computing kpt #: 58 total cpu time spent up to now is 20.2 secs Computing kpt #: 59 total cpu time spent up to now is 20.5 secs Computing kpt #: 60 total cpu time spent up to now is 20.8 secs Computing kpt #: 61 total cpu time spent up to now is 21.1 secs Computing kpt #: 62 total cpu time spent up to now is 21.4 secs Computing kpt #: 63 total cpu time spent up to now is 21.7 secs Computing kpt #: 64 total cpu time spent up to now is 22.0 secs Computing kpt #: 65 total cpu time spent up to now is 22.4 secs Computing kpt #: 66 total cpu time spent up to now is 22.8 secs Computing kpt #: 67 total cpu time spent up to now is 23.2 secs Computing kpt #: 68 total cpu time spent up to now is 23.6 secs Computing kpt #: 69 total cpu time spent up to now is 23.9 secs Computing kpt #: 70 total cpu time spent up to now is 24.3 secs Computing kpt #: 71 total cpu time spent up to now is 24.7 secs Computing kpt #: 72 total cpu time spent up to now is 25.0 secs Computing kpt #: 73 total cpu time spent up to now is 25.4 secs Computing kpt #: 74 total cpu time spent up to now is 25.8 secs Computing kpt #: 75 total cpu time spent up to now is 26.1 secs Computing kpt #: 76 total cpu time spent up to now is 26.5 secs Computing kpt #: 77 total cpu time spent up to now is 26.9 secs Computing kpt #: 78 total cpu time spent up to now is 27.2 secs Computing kpt #: 79 total cpu time spent up to now is 27.6 secs Computing kpt #: 80 total cpu time spent up to now is 27.9 secs Computing kpt #: 81 total cpu time spent up to now is 28.3 secs Computing kpt #: 82 total cpu time spent up to now is 28.7 secs Computing kpt #: 83 total cpu time spent up to now is 29.0 secs Computing kpt #: 84 total cpu time spent up to now is 29.3 secs Computing kpt #: 85 total cpu time spent up to now is 29.7 secs Computing kpt #: 86 total cpu time spent up to now is 30.0 secs Computing kpt #: 87 total cpu time spent up to now is 30.3 secs Computing kpt #: 88 total cpu time spent up to now is 30.5 secs Computing kpt #: 89 total cpu time spent up to now is 30.8 secs Computing kpt #: 90 total cpu time spent up to now is 31.1 secs Computing kpt #: 91 total cpu time spent up to now is 31.4 secs Computing kpt #: 92 total cpu time spent up to now is 31.6 secs Computing kpt #: 93 total cpu time spent up to now is 31.9 secs Computing kpt #: 94 total cpu time spent up to now is 32.2 secs Computing kpt #: 95 total cpu time spent up to now is 32.5 secs Computing kpt #: 96 total cpu time spent up to now is 32.7 secs Computing kpt #: 97 total cpu time spent up to now is 33.0 secs Computing kpt #: 98 total cpu time spent up to now is 33.3 secs Computing kpt #: 99 total cpu time spent up to now is 33.6 secs Computing kpt #: 100 total cpu time spent up to now is 33.9 secs Computing kpt #: 101 total cpu time spent up to now is 34.2 secs Computing kpt #: 102 total cpu time spent up to now is 34.6 secs Computing kpt #: 103 total cpu time spent up to now is 34.9 secs Computing kpt #: 104 total cpu time spent up to now is 35.2 secs Computing kpt #: 105 total cpu time spent up to now is 35.5 secs Computing kpt #: 106 total cpu time spent up to now is 35.8 secs Computing kpt #: 107 total cpu time spent up to now is 36.1 secs Computing kpt #: 108 total cpu time spent up to now is 36.4 secs Computing kpt #: 109 total cpu time spent up to now is 36.7 secs Computing kpt #: 110 total cpu time spent up to now is 37.0 secs Computing kpt #: 111 total cpu time spent up to now is 37.3 secs Computing kpt #: 112 total cpu time spent up to now is 37.6 secs Computing kpt #: 113 total cpu time spent up to now is 37.9 secs Computing kpt #: 114 total cpu time spent up to now is 38.2 secs Computing kpt #: 115 total cpu time spent up to now is 38.5 secs Computing kpt #: 116 total cpu time spent up to now is 38.8 secs Computing kpt #: 117 total cpu time spent up to now is 39.1 secs Computing kpt #: 118 total cpu time spent up to now is 39.4 secs Computing kpt #: 119 total cpu time spent up to now is 39.6 secs Computing kpt #: 120 total cpu time spent up to now is 39.9 secs Computing kpt #: 121 total cpu time spent up to now is 40.2 secs Computing kpt #: 122 total cpu time spent up to now is 40.5 secs Computing kpt #: 123 total cpu time spent up to now is 40.8 secs Computing kpt #: 124 total cpu time spent up to now is 41.2 secs Computing kpt #: 125 total cpu time spent up to now is 41.5 secs Computing kpt #: 126 total cpu time spent up to now is 42.3 secs Computing kpt #: 127 total cpu time spent up to now is 42.6 secs Computing kpt #: 128 total cpu time spent up to now is 43.0 secs Computing kpt #: 129 total cpu time spent up to now is 43.3 secs Computing kpt #: 130 total cpu time spent up to now is 43.6 secs Computing kpt #: 131 total cpu time spent up to now is 44.0 secs Computing kpt #: 132 total cpu time spent up to now is 44.3 secs Computing kpt #: 133 total cpu time spent up to now is 44.6 secs Computing kpt #: 134 total cpu time spent up to now is 44.9 secs Computing kpt #: 135 total cpu time spent up to now is 45.2 secs Computing kpt #: 136 total cpu time spent up to now is 45.5 secs Computing kpt #: 137 total cpu time spent up to now is 45.9 secs Computing kpt #: 138 total cpu time spent up to now is 46.2 secs Computing kpt #: 139 total cpu time spent up to now is 46.6 secs Computing kpt #: 140 total cpu time spent up to now is 46.9 secs Computing kpt #: 141 total cpu time spent up to now is 47.2 secs Computing kpt #: 142 total cpu time spent up to now is 47.5 secs Computing kpt #: 143 total cpu time spent up to now is 47.8 secs Computing kpt #: 144 total cpu time spent up to now is 48.2 secs Computing kpt #: 145 total cpu time spent up to now is 48.5 secs Computing kpt #: 146 total cpu time spent up to now is 48.8 secs Computing kpt #: 147 total cpu time spent up to now is 49.2 secs Computing kpt #: 148 total cpu time spent up to now is 49.5 secs Computing kpt #: 149 total cpu time spent up to now is 49.8 secs Computing kpt #: 150 total cpu time spent up to now is 50.1 secs Computing kpt #: 151 total cpu time spent up to now is 50.4 secs Computing kpt #: 152 total cpu time spent up to now is 50.7 secs Computing kpt #: 153 total cpu time spent up to now is 51.0 secs Computing kpt #: 154 total cpu time spent up to now is 51.3 secs Computing kpt #: 155 total cpu time spent up to now is 51.6 secs Computing kpt #: 156 total cpu time spent up to now is 51.9 secs Computing kpt #: 157 total cpu time spent up to now is 52.2 secs Computing kpt #: 158 total cpu time spent up to now is 52.5 secs Computing kpt #: 159 total cpu time spent up to now is 52.9 secs Computing kpt #: 160 total cpu time spent up to now is 53.2 secs Computing kpt #: 161 total cpu time spent up to now is 53.4 secs Computing kpt #: 162 total cpu time spent up to now is 53.7 secs Computing kpt #: 163 total cpu time spent up to now is 53.9 secs Computing kpt #: 164 total cpu time spent up to now is 54.2 secs Computing kpt #: 165 total cpu time spent up to now is 54.4 secs Computing kpt #: 166 total cpu time spent up to now is 54.6 secs Computing kpt #: 167 total cpu time spent up to now is 54.8 secs Computing kpt #: 168 total cpu time spent up to now is 55.1 secs Computing kpt #: 169 total cpu time spent up to now is 55.3 secs Computing kpt #: 170 total cpu time spent up to now is 55.5 secs Computing kpt #: 171 total cpu time spent up to now is 55.7 secs Computing kpt #: 172 total cpu time spent up to now is 55.9 secs Computing kpt #: 173 total cpu time spent up to now is 56.2 secs Computing kpt #: 174 total cpu time spent up to now is 56.4 secs Computing kpt #: 175 total cpu time spent up to now is 56.6 secs Computing kpt #: 176 total cpu time spent up to now is 56.8 secs Computing kpt #: 177 total cpu time spent up to now is 57.0 secs Computing kpt #: 178 total cpu time spent up to now is 57.3 secs Computing kpt #: 179 total cpu time spent up to now is 57.5 secs Computing kpt #: 180 total cpu time spent up to now is 57.7 secs Computing kpt #: 181 total cpu time spent up to now is 58.0 secs Computing kpt #: 182 total cpu time spent up to now is 58.2 secs Computing kpt #: 183 total cpu time spent up to now is 58.4 secs Computing kpt #: 184 total cpu time spent up to now is 58.7 secs Computing kpt #: 185 total cpu time spent up to now is 58.9 secs Computing kpt #: 186 total cpu time spent up to now is 59.2 secs Computing kpt #: 187 total cpu time spent up to now is 59.4 secs Computing kpt #: 188 total cpu time spent up to now is 59.7 secs Computing kpt #: 189 total cpu time spent up to now is 59.9 secs Computing kpt #: 190 total cpu time spent up to now is 60.2 secs Computing kpt #: 191 total cpu time spent up to now is 60.4 secs Computing kpt #: 192 total cpu time spent up to now is 60.7 secs Computing kpt #: 193 total cpu time spent up to now is 60.9 secs Computing kpt #: 194 total cpu time spent up to now is 61.2 secs Computing kpt #: 195 total cpu time spent up to now is 61.4 secs Computing kpt #: 196 total cpu time spent up to now is 61.7 secs Computing kpt #: 197 total cpu time spent up to now is 61.9 secs Computing kpt #: 198 total cpu time spent up to now is 62.1 secs Computing kpt #: 199 total cpu time spent up to now is 62.4 secs Computing kpt #: 200 total cpu time spent up to now is 62.6 secs Computing kpt #: 201 total cpu time spent up to now is 62.9 secs Computing kpt #: 202 total cpu time spent up to now is 63.2 secs Computing kpt #: 203 total cpu time spent up to now is 63.4 secs Computing kpt #: 204 total cpu time spent up to now is 63.7 secs Computing kpt #: 205 total cpu time spent up to now is 63.9 secs Computing kpt #: 206 total cpu time spent up to now is 64.2 secs Computing kpt #: 207 total cpu time spent up to now is 64.5 secs Computing kpt #: 208 total cpu time spent up to now is 64.8 secs Computing kpt #: 209 total cpu time spent up to now is 65.0 secs Computing kpt #: 210 total cpu time spent up to now is 65.3 secs Computing kpt #: 211 total cpu time spent up to now is 65.6 secs Computing kpt #: 212 total cpu time spent up to now is 65.9 secs Computing kpt #: 213 total cpu time spent up to now is 66.1 secs Computing kpt #: 214 total cpu time spent up to now is 66.4 secs Computing kpt #: 215 total cpu time spent up to now is 66.7 secs Computing kpt #: 216 total cpu time spent up to now is 67.0 secs Computing kpt #: 217 total cpu time spent up to now is 67.3 secs Computing kpt #: 218 total cpu time spent up to now is 67.6 secs Computing kpt #: 219 total cpu time spent up to now is 67.9 secs Computing kpt #: 220 total cpu time spent up to now is 68.1 secs Computing kpt #: 221 total cpu time spent up to now is 68.4 secs Computing kpt #: 222 total cpu time spent up to now is 68.7 secs Computing kpt #: 223 total cpu time spent up to now is 69.0 secs Computing kpt #: 224 total cpu time spent up to now is 69.3 secs Computing kpt #: 225 total cpu time spent up to now is 69.6 secs Computing kpt #: 226 total cpu time spent up to now is 70.1 secs Computing kpt #: 227 total cpu time spent up to now is 70.4 secs Computing kpt #: 228 total cpu time spent up to now is 70.7 secs Computing kpt #: 229 total cpu time spent up to now is 71.0 secs Computing kpt #: 230 total cpu time spent up to now is 71.3 secs Computing kpt #: 231 total cpu time spent up to now is 71.6 secs Computing kpt #: 232 total cpu time spent up to now is 71.8 secs Computing kpt #: 233 total cpu time spent up to now is 72.1 secs Computing kpt #: 234 total cpu time spent up to now is 72.4 secs Computing kpt #: 235 total cpu time spent up to now is 72.7 secs Computing kpt #: 236 total cpu time spent up to now is 72.9 secs Computing kpt #: 237 total cpu time spent up to now is 73.2 secs Computing kpt #: 238 total cpu time spent up to now is 73.5 secs Computing kpt #: 239 total cpu time spent up to now is 73.8 secs Computing kpt #: 240 total cpu time spent up to now is 74.1 secs Computing kpt #: 241 total cpu time spent up to now is 74.3 secs Computing kpt #: 242 total cpu time spent up to now is 74.6 secs Computing kpt #: 243 total cpu time spent up to now is 74.9 secs Computing kpt #: 244 total cpu time spent up to now is 75.2 secs Computing kpt #: 245 total cpu time spent up to now is 75.5 secs Computing kpt #: 246 total cpu time spent up to now is 75.8 secs Computing kpt #: 247 total cpu time spent up to now is 76.1 secs Computing kpt #: 248 total cpu time spent up to now is 76.3 secs Computing kpt #: 249 total cpu time spent up to now is 76.6 secs Computing kpt #: 250 total cpu time spent up to now is 77.3 secs Computing kpt #: 251 total cpu time spent up to now is 77.5 secs Computing kpt #: 252 total cpu time spent up to now is 77.8 secs Computing kpt #: 253 total cpu time spent up to now is 78.1 secs Computing kpt #: 254 total cpu time spent up to now is 78.4 secs Computing kpt #: 255 total cpu time spent up to now is 78.7 secs Computing kpt #: 256 total cpu time spent up to now is 78.9 secs Computing kpt #: 257 total cpu time spent up to now is 79.2 secs Computing kpt #: 258 total cpu time spent up to now is 79.5 secs Computing kpt #: 259 total cpu time spent up to now is 79.8 secs Computing kpt #: 260 total cpu time spent up to now is 80.1 secs Computing kpt #: 261 total cpu time spent up to now is 80.3 secs Computing kpt #: 262 total cpu time spent up to now is 80.6 secs Computing kpt #: 263 total cpu time spent up to now is 80.9 secs Computing kpt #: 264 total cpu time spent up to now is 81.2 secs Computing kpt #: 265 total cpu time spent up to now is 81.4 secs Computing kpt #: 266 total cpu time spent up to now is 81.7 secs Computing kpt #: 267 total cpu time spent up to now is 82.0 secs Computing kpt #: 268 total cpu time spent up to now is 82.3 secs Computing kpt #: 269 total cpu time spent up to now is 82.6 secs Computing kpt #: 270 total cpu time spent up to now is 82.8 secs Computing kpt #: 271 total cpu time spent up to now is 83.1 secs Computing kpt #: 272 total cpu time spent up to now is 83.4 secs Computing kpt #: 273 total cpu time spent up to now is 83.7 secs Computing kpt #: 274 total cpu time spent up to now is 83.9 secs Computing kpt #: 275 total cpu time spent up to now is 84.2 secs Computing kpt #: 276 total cpu time spent up to now is 84.5 secs Computing kpt #: 277 total cpu time spent up to now is 84.8 secs Computing kpt #: 278 total cpu time spent up to now is 85.0 secs Computing kpt #: 279 total cpu time spent up to now is 85.3 secs Computing kpt #: 280 total cpu time spent up to now is 85.6 secs Computing kpt #: 281 total cpu time spent up to now is 85.8 secs Computing kpt #: 282 total cpu time spent up to now is 86.1 secs Computing kpt #: 283 total cpu time spent up to now is 86.3 secs Computing kpt #: 284 total cpu time spent up to now is 86.5 secs Computing kpt #: 285 total cpu time spent up to now is 86.8 secs Computing kpt #: 286 total cpu time spent up to now is 87.0 secs Computing kpt #: 287 total cpu time spent up to now is 87.3 secs Computing kpt #: 288 total cpu time spent up to now is 87.5 secs Computing kpt #: 289 total cpu time spent up to now is 87.8 secs Computing kpt #: 290 total cpu time spent up to now is 88.0 secs Computing kpt #: 291 total cpu time spent up to now is 88.3 secs Computing kpt #: 292 total cpu time spent up to now is 88.5 secs Computing kpt #: 293 total cpu time spent up to now is 88.8 secs Computing kpt #: 294 total cpu time spent up to now is 89.0 secs Computing kpt #: 295 total cpu time spent up to now is 89.3 secs Computing kpt #: 296 total cpu time spent up to now is 89.5 secs Computing kpt #: 297 total cpu time spent up to now is 89.8 secs Computing kpt #: 298 total cpu time spent up to now is 90.0 secs Computing kpt #: 299 total cpu time spent up to now is 90.3 secs Computing kpt #: 300 total cpu time spent up to now is 90.5 secs Computing kpt #: 301 total cpu time spent up to now is 90.8 secs Computing kpt #: 302 total cpu time spent up to now is 91.1 secs Computing kpt #: 303 total cpu time spent up to now is 91.3 secs Computing kpt #: 304 total cpu time spent up to now is 91.6 secs Computing kpt #: 305 total cpu time spent up to now is 91.9 secs Computing kpt #: 306 total cpu time spent up to now is 92.3 secs Computing kpt #: 307 total cpu time spent up to now is 92.6 secs Computing kpt #: 308 total cpu time spent up to now is 93.0 secs Computing kpt #: 309 total cpu time spent up to now is 93.3 secs Computing kpt #: 310 total cpu time spent up to now is 93.5 secs Computing kpt #: 311 total cpu time spent up to now is 93.8 secs Computing kpt #: 312 total cpu time spent up to now is 94.1 secs Computing kpt #: 313 total cpu time spent up to now is 94.3 secs Computing kpt #: 314 total cpu time spent up to now is 94.6 secs Computing kpt #: 315 total cpu time spent up to now is 94.9 secs Computing kpt #: 316 total cpu time spent up to now is 95.2 secs Computing kpt #: 317 total cpu time spent up to now is 95.5 secs Computing kpt #: 318 total cpu time spent up to now is 95.8 secs Computing kpt #: 319 total cpu time spent up to now is 96.1 secs Computing kpt #: 320 total cpu time spent up to now is 96.4 secs Computing kpt #: 321 total cpu time spent up to now is 96.8 secs Computing kpt #: 322 total cpu time spent up to now is 97.1 secs Computing kpt #: 323 total cpu time spent up to now is 97.4 secs Computing kpt #: 324 total cpu time spent up to now is 97.7 secs Computing kpt #: 325 total cpu time spent up to now is 98.0 secs Computing kpt #: 326 total cpu time spent up to now is 98.3 secs Computing kpt #: 327 total cpu time spent up to now is 98.6 secs Computing kpt #: 328 total cpu time spent up to now is 98.9 secs Computing kpt #: 329 total cpu time spent up to now is 99.2 secs Computing kpt #: 330 total cpu time spent up to now is 99.4 secs Computing kpt #: 331 total cpu time spent up to now is 99.7 secs Computing kpt #: 332 total cpu time spent up to now is 100.0 secs Computing kpt #: 333 total cpu time spent up to now is 100.3 secs Computing kpt #: 334 total cpu time spent up to now is 100.5 secs Computing kpt #: 335 total cpu time spent up to now is 100.8 secs Computing kpt #: 336 total cpu time spent up to now is 101.2 secs Computing kpt #: 337 total cpu time spent up to now is 101.5 secs Computing kpt #: 338 total cpu time spent up to now is 101.8 secs Computing kpt #: 339 total cpu time spent up to now is 102.1 secs Computing kpt #: 340 total cpu time spent up to now is 102.3 secs Computing kpt #: 341 total cpu time spent up to now is 102.6 secs ethr = 3.13E-08, avg # of iterations = 15.8 total cpu time spent up to now is 102.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3067 PWs) bands (ev): -2.7863 -2.7863 3.3608 3.3608 4.3634 4.3634 4.3750 4.3750 6.6099 6.6099 6.6440 6.6440 6.6529 6.6529 6.9782 6.9782 7.4819 7.4819 8.2613 8.2613 8.2851 8.2851 8.5326 8.5326 8.7761 8.7761 8.8598 8.8598 9.9082 9.9082 9.9411 9.9411 10.5912 10.5912 10.6519 10.6519 11.4646 11.4646 11.4905 11.4905 k = 0.0000 0.0000 0.0153 ( 3067 PWs) bands (ev): -2.7848 -2.7848 3.3569 3.3569 4.3596 4.3596 4.3729 4.3729 6.5919 6.5919 6.6413 6.6413 6.6526 6.6526 7.0103 7.0103 7.4760 7.4760 8.2592 8.2592 8.2865 8.2865 8.5327 8.5327 8.7745 8.7745 8.8605 8.8605 9.9097 9.9097 9.9479 9.9479 10.5912 10.5912 10.6519 10.6519 11.4661 11.4661 11.4927 11.4927 k = 0.0000 0.0000 0.0306 ( 3061 PWs) bands (ev): -2.7805 -2.7805 3.3453 3.3453 4.3434 4.3434 4.3718 4.3718 6.5364 6.5364 6.6371 6.6371 6.6691 6.6691 7.0866 7.0866 7.4590 7.4590 8.2441 8.2441 8.2994 8.2994 8.5333 8.5333 8.7688 8.7688 8.8637 8.8637 9.9121 9.9121 9.9701 9.9701 10.5910 10.5910 10.6517 10.6517 11.4673 11.4673 11.5022 11.5022 k = 0.0000 0.0000 0.0459 ( 3061 PWs) bands (ev): -2.7732 -2.7732 3.3257 3.3257 4.3144 4.3144 4.3731 4.3731 6.4664 6.4664 6.6380 6.6380 6.6968 6.6968 7.1819 7.1819 7.4326 7.4326 8.2145 8.2145 8.3249 8.3249 8.5342 8.5342 8.7575 8.7575 8.8712 8.8712 9.9134 9.9134 10.0082 10.0082 10.5906 10.5906 10.6513 10.6513 11.4643 11.4643 11.5221 11.5221 k = 0.0000 0.0000 0.0612 ( 3059 PWs) bands (ev): -2.7631 -2.7631 3.2978 3.2978 4.2749 4.2749 4.3755 4.3755 6.3960 6.3960 6.6411 6.6411 6.7345 6.7345 7.2822 7.2822 7.4007 7.4007 8.1740 8.1740 8.3588 8.3588 8.5356 8.5356 8.7396 8.7396 8.8849 8.8849 9.9139 9.9139 10.0604 10.0604 10.5901 10.5901 10.6508 10.6508 11.4579 11.4579 11.5500 11.5500 k = 0.0000 0.0000 0.0765 ( 3065 PWs) bands (ev): -2.7500 -2.7500 3.2614 3.2614 4.2269 4.2269 4.3789 4.3789 6.3306 6.3306 6.6456 6.6456 6.7816 6.7816 7.3398 7.3398 7.4069 7.4069 8.1249 8.1249 8.3985 8.3985 8.5376 8.5376 8.7153 8.7153 8.9052 8.9052 9.9141 9.9141 10.1242 10.1242 10.5894 10.5894 10.6503 10.6503 11.4491 11.4491 11.5806 11.5806 k = 0.0000 0.0000 0.0918 ( 3065 PWs) bands (ev): -2.7340 -2.7340 3.2159 3.2159 4.1724 4.1724 4.3829 4.3829 6.2723 6.2723 6.6513 6.6513 6.8371 6.8371 7.3036 7.3036 7.5004 7.5004 8.0692 8.0692 8.4416 8.4416 8.5408 8.5408 8.6854 8.6854 8.9324 8.9324 9.9140 9.9140 10.1975 10.1975 10.5887 10.5887 10.6498 10.6498 11.4391 11.4391 11.6135 11.6135 k = 0.0000 0.0000 0.1071 ( 3061 PWs) bands (ev): -2.7152 -2.7152 3.1611 3.1611 4.1134 4.1134 4.3878 4.3878 6.2222 6.2222 6.6581 6.6581 6.9002 6.9002 7.2565 7.2565 7.5970 7.5970 8.0086 8.0086 8.4846 8.4846 8.5466 8.5466 8.6513 8.6513 8.9661 8.9661 9.9138 9.9138 10.2781 10.2781 10.5879 10.5879 10.6495 10.6495 11.4287 11.4287 11.6509 11.6509 k = 0.0000 0.0000 0.1224 ( 3063 PWs) bands (ev): -2.6935 -2.6935 3.0967 3.0967 4.0518 4.0518 4.3933 4.3933 6.1805 6.1805 6.6659 6.6659 6.9698 6.9698 7.2066 7.2066 7.6875 7.6875 7.9445 7.9445 8.5181 8.5181 8.5609 8.5609 8.6161 8.6161 9.0059 9.0059 9.9135 9.9135 10.3641 10.3641 10.5873 10.5873 10.6496 10.6496 11.4187 11.4187 11.6938 11.6938 k = 0.0000 0.0000 0.1377 ( 3055 PWs) bands (ev): -2.6689 -2.6689 3.0226 3.0226 3.9895 3.9895 4.3995 4.3995 6.1473 6.1473 6.6746 6.6746 7.0449 7.0449 7.1559 7.1559 7.7698 7.7698 7.8782 7.8782 8.5298 8.5298 8.5639 8.5639 8.6120 8.6120 9.0507 9.0507 9.9130 9.9130 10.4524 10.4524 10.5877 10.5877 10.6510 10.6510 11.4097 11.4097 11.7424 11.7424 k = 0.0000 0.0000 0.1530 ( 3055 PWs) bands (ev): -2.6415 -2.6415 2.9389 2.9389 3.9278 3.9278 4.4063 4.4063 6.1223 6.1223 6.6841 6.6841 7.0976 7.0976 7.1320 7.1320 7.8105 7.8105 7.8430 7.8430 8.5113 8.5113 8.5487 8.5487 8.6539 8.6539 9.0991 9.0991 9.9126 9.9126 10.5333 10.5333 10.5939 10.5939 10.6575 10.6575 11.4025 11.4025 11.7968 11.7968 k = 0.0000 0.0000 0.1683 ( 3059 PWs) bands (ev): -2.6113 -2.6113 2.8463 2.8463 3.8678 3.8678 4.4137 4.4137 6.1052 6.1052 6.6945 6.6945 7.0496 7.0496 7.2132 7.2132 7.7426 7.7426 7.9064 7.9064 8.4681 8.4681 8.5506 8.5506 8.7013 8.7013 9.1490 9.1490 9.9120 9.9120 10.5677 10.5677 10.6204 10.6204 10.6926 10.6926 11.3980 11.3980 11.8570 11.8570 k = 0.0000 0.0000 0.1836 ( 3067 PWs) bands (ev): -2.5782 -2.5782 2.7453 2.7453 3.8101 3.8101 4.4217 4.4217 6.0957 6.0957 6.7054 6.7054 6.9986 6.9986 7.3015 7.3015 7.6749 7.6749 7.9606 7.9606 8.4201 8.4201 8.5548 8.5548 8.7490 8.7490 9.1979 9.1979 9.9114 9.9114 10.5711 10.5711 10.6319 10.6319 10.7753 10.7753 11.3969 11.3969 11.9229 11.9229 k = 0.0000 0.0000 0.1989 ( 3063 PWs) bands (ev): -2.5423 -2.5423 2.6371 2.6371 3.7550 3.7550 4.4302 4.4302 6.0932 6.0932 6.7167 6.7167 6.9484 6.9484 7.3921 7.3921 7.6091 7.6091 8.0061 8.0061 8.3703 8.3703 8.5596 8.5596 8.7959 8.7959 9.2431 9.2431 9.9108 9.9108 10.5702 10.5702 10.6346 10.6346 10.8722 10.8722 11.3998 11.3998 11.9946 11.9946 k = 0.0000 0.0000 0.2142 ( 3065 PWs) bands (ev): -2.5036 -2.5036 2.5226 2.5226 3.7026 3.7026 4.4392 4.4392 6.0975 6.0975 6.7280 6.7280 6.8999 6.8999 7.4759 7.4759 7.5539 7.5539 8.0437 8.0437 8.3195 8.3195 8.5648 8.5648 8.8416 8.8416 9.2818 9.2818 9.9102 9.9102 10.5682 10.5682 10.6352 10.6352 10.9724 10.9724 11.4072 11.4072 12.0721 12.0721 k = 0.0000 0.0000 0.2295 ( 3069 PWs) bands (ev): -2.4622 -2.4622 2.4030 2.4030 3.6528 3.6528 4.4486 4.4486 6.1081 6.1081 6.7377 6.7377 6.8546 6.8546 7.4641 7.4641 7.5977 7.5977 8.0745 8.0745 8.2682 8.2682 8.5704 8.5704 8.8855 8.8855 9.3120 9.3120 9.9095 9.9095 10.5655 10.5655 10.6352 10.6352 11.0732 11.0732 11.4197 11.4197 12.1551 12.1551 k = 0.0000 0.0000 0.2448 ( 3073 PWs) bands (ev): -2.4181 -2.4181 2.2792 2.2792 3.6056 3.6056 4.4583 4.4583 6.1246 6.1246 6.7413 6.7413 6.8175 6.8175 7.4047 7.4047 7.6923 7.6923 8.0993 8.0993 8.2169 8.2169 8.5764 8.5764 8.9277 8.9277 9.3319 9.3319 9.9089 9.9089 10.5627 10.5627 10.6349 10.6349 11.1735 11.1735 11.4370 11.4370 12.2434 12.2434 k = 0.0000 0.0000 0.2601 ( 3075 PWs) bands (ev): -2.3713 -2.3713 2.1522 2.1522 3.5607 3.5607 4.4684 4.4684 6.1466 6.1466 6.7257 6.7257 6.8015 6.8015 7.3440 7.3440 7.7911 7.7911 8.1189 8.1189 8.1660 8.1660 8.5828 8.5828 8.9678 8.9678 9.3406 9.3406 9.9082 9.9082 10.5596 10.5596 10.6346 10.6346 11.2722 11.2722 11.4594 11.4594 12.3343 12.3343 k = 0.0000 0.0000 0.2754 ( 3071 PWs) bands (ev): -2.3219 -2.3219 2.0230 2.0230 3.5181 3.5181 4.4787 4.4787 6.1738 6.1738 6.6917 6.6917 6.8061 6.8061 7.2847 7.2847 7.8906 7.8906 8.1146 8.1146 8.1351 8.1351 8.5896 8.5896 9.0059 9.0059 9.3380 9.3380 9.9075 9.9075 10.5564 10.5564 10.6342 10.6342 11.3684 11.3684 11.4870 11.4870 12.3944 12.3944 k = 0.0000 0.0000 0.2907 ( 3075 PWs) bands (ev): -2.2698 -2.2698 1.8923 1.8923 3.4776 3.4776 4.4892 4.4892 6.2059 6.2059 6.6525 6.6525 6.8180 6.8180 7.2274 7.2274 7.9879 7.9879 8.0679 8.0679 8.1458 8.1458 8.5969 8.5969 9.0419 9.0419 9.3245 9.3245 9.9068 9.9068 10.5531 10.5531 10.6337 10.6337 11.4590 11.4590 11.5217 11.5217 12.4217 12.4217 k = 0.0000 0.0000 0.3060 ( 3065 PWs) bands (ev): -2.2153 -2.2153 1.7607 1.7607 3.4393 3.4393 4.4998 4.4998 6.2425 6.2425 6.6131 6.6131 6.8323 6.8323 7.1723 7.1723 8.0103 8.0103 8.0950 8.0950 8.1543 8.1543 8.6045 8.6045 9.0756 9.0756 9.3010 9.3010 9.9062 9.9062 10.5498 10.5498 10.6334 10.6334 11.5307 11.5307 11.5760 11.5760 12.4322 12.4322 k = 0.0000 0.0000 0.3213 ( 3069 PWs) bands (ev): -2.1583 -2.1583 1.6288 1.6288 3.4029 3.4029 4.5105 4.5105 6.2834 6.2834 6.5747 6.5747 6.8477 6.8477 7.1197 7.1197 7.9648 7.9648 8.1524 8.1524 8.1967 8.1967 8.6126 8.6126 9.1072 9.1072 9.2689 9.2689 9.9055 9.9055 10.5463 10.5463 10.6329 10.6329 11.5772 11.5772 11.6556 11.6556 12.4272 12.4272 k = 0.0000 0.0000 0.3366 ( 3063 PWs) bands (ev): -2.0989 -2.0989 1.4972 1.4972 3.3685 3.3685 4.5211 4.5211 6.3282 6.3282 6.5381 6.5381 6.8637 6.8637 7.0697 7.0697 7.9186 7.9186 8.1546 8.1546 8.2909 8.2909 8.6211 8.6211 9.1365 9.1365 9.2297 9.2297 9.9049 9.9049 10.5429 10.5429 10.6325 10.6325 11.6197 11.6197 11.7383 11.7383 12.4083 12.4083 k = 0.0000 0.0000 0.3519 ( 3059 PWs) bands (ev): -2.0372 -2.0372 1.3664 1.3664 3.3361 3.3361 4.5317 4.5317 6.3764 6.3764 6.5037 6.5037 6.8800 6.8800 7.0223 7.0223 7.8734 7.8734 8.1513 8.1513 8.3843 8.3843 8.6304 8.6304 9.1622 9.1622 9.1864 9.1864 9.9043 9.9043 10.5395 10.5395 10.6322 10.6322 11.6636 11.6636 11.8184 11.8184 12.3782 12.3782 k = 0.0000 0.0000 0.3672 ( 3075 PWs) bands (ev): -1.9734 -1.9734 1.2369 1.2369 3.3057 3.3057 4.5420 4.5420 6.4255 6.4255 6.4738 6.4738 6.8964 6.8964 6.9778 6.9778 7.8298 7.8298 8.1438 8.1438 8.4740 8.4740 8.6409 8.6409 9.1344 9.1344 9.1905 9.1905 9.9037 9.9037 10.5361 10.5361 10.6318 10.6318 11.7097 11.7097 11.8944 11.8944 12.3396 12.3396 k = 0.0000 0.0000 0.3825 ( 3071 PWs) bands (ev): -1.9076 -1.9076 1.1089 1.1089 3.2772 3.2772 4.5522 4.5522 6.4335 6.4335 6.4904 6.4904 6.9127 6.9127 6.9364 6.9364 7.7878 7.7878 8.1320 8.1320 8.5562 8.5562 8.6552 8.6552 9.0838 9.0838 9.2134 9.2134 9.9032 9.9032 10.5328 10.5328 10.6316 10.6316 11.7582 11.7582 11.9658 11.9658 12.2955 12.2955 k = 0.0000 0.0000 0.3978 ( 3067 PWs) bands (ev): -1.8400 -1.8400 0.9831 0.9831 3.2508 3.2508 4.5619 4.5619 6.4070 6.4070 6.5464 6.5464 6.8975 6.8975 6.9294 6.9294 7.7478 7.7478 8.1155 8.1155 8.6180 8.6180 8.6854 8.6854 9.0327 9.0327 9.2346 9.2346 9.9026 9.9026 10.5297 10.5297 10.6314 10.6314 11.8089 11.8089 12.0322 12.0322 12.2485 12.2485 k = 0.0000 0.0000 0.4131 ( 3061 PWs) bands (ev): -1.7709 -1.7709 0.8599 0.8599 3.2263 3.2263 4.5713 4.5713 6.3807 6.3807 6.6068 6.6068 6.8625 6.8625 6.9455 6.9455 7.7098 7.7098 8.0937 8.0937 8.6452 8.6452 8.7434 8.7434 8.9842 8.9842 9.2540 9.2540 9.9021 9.9021 10.5267 10.5267 10.6312 10.6312 11.8617 11.8617 12.0929 12.0929 12.2009 12.2009 k = 0.0000 0.0000 0.4284 ( 3061 PWs) bands (ev): -1.7007 -1.7007 0.7397 0.7397 3.2039 3.2039 4.5802 4.5802 6.3564 6.3564 6.6691 6.6691 6.8316 6.8316 6.9612 6.9612 7.6739 7.6739 8.0662 8.0662 8.6584 8.6584 8.8037 8.8037 8.9443 8.9443 9.2716 9.2716 9.9017 9.9017 10.5238 10.5238 10.6310 10.6310 11.9158 11.9158 12.1364 12.1364 12.1660 12.1660 k = 0.0000 0.0000 0.4437 ( 3069 PWs) bands (ev): -1.6297 -1.6297 0.6231 0.6231 3.1836 3.1836 4.5885 4.5885 6.3341 6.3341 6.7284 6.7284 6.8089 6.8089 6.9765 6.9765 7.6402 7.6402 8.0324 8.0324 8.6682 8.6682 8.8337 8.8337 8.9355 8.9355 9.2873 9.2873 9.9012 9.9012 10.5211 10.5211 10.6308 10.6308 11.9701 11.9701 12.1036 12.1036 12.2048 12.2048 k = 0.0000 0.0000 0.4590 ( 3065 PWs) bands (ev): -1.5585 -1.5585 0.5109 0.5109 3.1653 3.1653 4.5962 4.5962 6.3141 6.3141 6.7534 6.7534 6.8258 6.8258 6.9911 6.9911 7.6092 7.6092 7.9923 7.9923 8.6766 8.6766 8.8161 8.8161 8.9737 8.9737 9.3015 9.3015 9.9009 9.9009 10.5186 10.5186 10.6306 10.6306 12.0173 12.0173 12.0697 12.0697 12.2495 12.2495 k = 0.0000 0.0000 0.4743 ( 3061 PWs) bands (ev): -1.4879 -1.4879 0.4039 0.4039 3.1491 3.1491 4.6031 4.6031 6.2964 6.2964 6.7388 6.7388 6.8871 6.8871 7.0050 7.0050 7.5808 7.5808 7.9460 7.9460 8.6840 8.6840 8.7861 8.7861 9.0234 9.0234 9.3138 9.3138 9.9006 9.9006 10.5164 10.5164 10.6305 10.6305 12.0093 12.0093 12.0933 12.0933 12.2894 12.2894 k = 0.0000 0.0000 0.4896 ( 3061 PWs) bands (ev): -1.4191 -1.4191 0.3034 0.3034 3.1351 3.1351 4.6093 4.6093 6.2809 6.2809 6.7204 6.7204 6.9563 6.9563 7.0180 7.0180 7.5553 7.5553 7.8940 7.8940 8.6904 8.6904 8.7576 8.7576 9.0703 9.0703 9.3245 9.3245 9.9004 9.9004 10.5144 10.5144 10.6304 10.6304 11.9766 11.9766 12.1435 12.1435 12.3240 12.3240 k = 0.0000 0.0000 0.5049 ( 3069 PWs) bands (ev): -1.3535 -1.3535 0.2108 0.2108 3.1232 3.1232 4.6146 4.6146 6.2679 6.2679 6.7038 6.7038 7.0229 7.0229 7.0342 7.0342 7.5328 7.5328 7.8372 7.8372 8.6959 8.6959 8.7334 8.7334 9.1115 9.1115 9.3335 9.3335 9.9002 9.9002 10.5125 10.5125 10.6303 10.6303 11.9460 11.9460 12.1927 12.1927 12.3533 12.3533 k = 0.0000 0.0000 0.5202 ( 3081 PWs) bands (ev): -1.2931 -1.2931 0.1282 0.1282 3.1134 3.1134 4.6190 4.6190 6.2571 6.2571 6.6900 6.6900 7.0385 7.0385 7.1000 7.1000 7.5136 7.5136 7.7772 7.7772 8.7001 8.7001 8.7144 8.7144 9.1458 9.1458 9.3408 9.3408 9.9000 9.9000 10.5109 10.5109 10.6301 10.6301 11.9200 11.9200 12.2371 12.2371 12.3772 12.3772 k = 0.0000 0.0000 0.5355 ( 3077 PWs) bands (ev): -1.2406 -1.2406 0.0585 0.0585 3.1058 3.1058 4.6225 4.6225 6.2488 6.2488 6.6791 6.6791 7.0469 7.0469 7.1691 7.1691 7.4978 7.4978 7.7165 7.7165 8.6969 8.6969 8.7065 8.7065 9.1728 9.1728 9.3467 9.3467 9.9000 9.9000 10.5098 10.5098 10.6301 10.6301 11.8993 11.8993 12.2744 12.2744 12.3956 12.3956 k = 0.0000 0.0000 0.5508 ( 3055 PWs) bands (ev): -1.1992 -1.1992 0.0047 0.0047 3.1003 3.1003 4.6251 4.6251 6.2428 6.2428 6.6712 6.6712 7.0532 7.0532 7.2328 7.2328 7.4858 7.4858 7.6593 7.6593 8.6877 8.6877 8.7082 8.7082 9.1924 9.1924 9.3510 9.3510 9.9000 9.9000 10.5090 10.5090 10.6302 10.6302 11.8843 11.8843 12.3027 12.3027 12.4088 12.4088 k = 0.0000 0.0000 0.5661 ( 3058 PWs) bands (ev): -1.1724 -1.1724 -0.0295 -0.0295 3.0971 3.0971 4.6266 4.6266 6.2392 6.2392 6.6665 6.6665 7.0570 7.0570 7.2830 7.2830 7.4770 7.4770 7.6142 7.6142 8.6817 8.6817 8.7097 8.7097 9.2040 9.2040 9.3535 9.3535 9.8999 9.8999 10.5085 10.5085 10.6301 10.6301 11.8752 11.8752 12.3204 12.3204 12.4167 12.4167 k = 0.0000 0.0000 0.5814 ( 3054 PWs) bands (ev): -1.1631 -1.1631 -0.0412 -0.0412 3.0960 3.0960 4.6271 4.6271 6.2380 6.2380 6.6650 6.6650 7.0582 7.0582 7.3038 7.3038 7.4732 7.4732 7.5959 7.5959 8.6797 8.6797 8.7103 8.7103 9.2080 9.2080 9.3545 9.3545 9.9000 9.9000 10.5083 10.5083 10.6301 10.6301 11.8721 11.8721 12.3264 12.3264 12.4193 12.4193 k = 0.0000 0.0000 0.5814 ( 3054 PWs) bands (ev): -1.1631 -1.1631 -0.0412 -0.0412 3.0960 3.0960 4.6271 4.6271 6.2380 6.2380 6.6650 6.6650 7.0582 7.0582 7.3038 7.3038 7.4732 7.4732 7.5959 7.5959 8.6797 8.6797 8.7103 8.7103 9.2080 9.2080 9.3545 9.3545 9.9000 9.9000 10.5083 10.5083 10.6301 10.6301 11.8721 11.8721 12.3264 12.3264 12.4193 12.4193 k =-0.0132 0.0078 0.5814 ( 3062 PWs) bands (ev): -1.1617 -1.1617 -0.0399 -0.0399 3.0940 3.0940 4.6243 4.6243 6.2160 6.2160 6.6875 6.6875 7.0284 7.0284 7.2960 7.2960 7.4750 7.4750 7.6289 7.6289 8.6703 8.6703 8.7203 8.7203 9.2101 9.2101 9.3549 9.3549 9.9007 9.9007 10.5084 10.5084 10.6299 10.6299 11.8751 11.8751 12.3324 12.3324 12.4192 12.4192 k =-0.0263 0.0156 0.5814 ( 3068 PWs) bands (ev): -1.1575 -1.1575 -0.0359 -0.0359 3.0881 3.0881 4.6159 4.6159 6.1604 6.1604 6.7439 6.7439 6.9573 6.9573 7.2731 7.2731 7.4768 7.4768 7.7137 7.7137 8.6543 8.6543 8.7385 8.7385 9.2164 9.2164 9.3567 9.3567 9.9028 9.9028 10.5087 10.5087 10.6296 10.6296 11.8837 11.8837 12.3501 12.3501 12.4190 12.4190 k =-0.0395 0.0234 0.5814 ( 3076 PWs) bands (ev): -1.1506 -1.1506 -0.0293 -0.0293 3.0785 3.0785 4.6011 4.6011 6.0871 6.0871 6.8049 6.8049 6.8839 6.8839 7.2358 7.2358 7.4765 7.4765 7.8265 7.8265 8.6383 8.6383 8.7582 8.7582 9.2268 9.2268 9.3596 9.3596 9.9066 9.9066 10.5093 10.5093 10.6291 10.6291 11.8982 11.8982 12.3789 12.3789 12.4187 12.4187 k =-0.0526 0.0312 0.5814 ( 3074 PWs) bands (ev): -1.1409 -1.1409 -0.0200 -0.0200 3.0653 3.0653 4.5793 4.5793 6.0059 6.0059 6.7586 6.7586 6.9250 6.9250 7.1854 7.1854 7.4747 7.4747 7.9525 7.9525 8.6234 8.6234 8.7780 8.7780 9.2416 9.2416 9.3639 9.3639 9.9122 9.9122 10.5100 10.5100 10.6285 10.6285 11.9183 11.9183 12.4175 12.4175 12.4192 12.4192 k =-0.0658 0.0390 0.5814 ( 3070 PWs) bands (ev): -1.1284 -1.1284 -0.0081 -0.0081 3.0488 3.0488 4.5493 4.5493 5.9214 5.9214 6.6745 6.6745 7.0126 7.0126 7.1237 7.1237 7.4715 7.4715 8.0843 8.0843 8.6100 8.6100 8.7974 8.7974 9.2606 9.2606 9.3695 9.3695 9.9198 9.9198 10.5109 10.5109 10.6276 10.6276 11.9440 11.9440 12.4181 12.4181 12.4670 12.4670 k =-0.0789 0.0468 0.5814 ( 3074 PWs) bands (ev): -1.1131 -1.1131 0.0064 0.0064 3.0292 3.0292 4.5099 4.5099 5.8359 5.8359 6.5962 6.5962 7.0432 7.0432 7.1133 7.1133 7.4670 7.4670 8.2180 8.2180 8.5982 8.5982 8.8163 8.8163 9.2838 9.2838 9.3763 9.3763 9.9296 9.9296 10.5120 10.5120 10.6266 10.6266 11.9750 11.9750 12.4178 12.4178 12.5237 12.5237 k =-0.0921 0.0546 0.5814 ( 3078 PWs) bands (ev): -1.0950 -1.0950 0.0235 0.0235 3.0070 3.0070 4.4604 4.4604 5.7506 5.7506 6.5288 6.5288 6.9619 6.9619 7.2065 7.2065 7.4616 7.4616 8.3510 8.3510 8.5880 8.5880 8.8345 8.8345 9.3110 9.3110 9.3843 9.3843 9.9417 9.9417 10.5133 10.5133 10.6254 10.6254 12.0106 12.0106 12.4176 12.4176 12.5872 12.5872 k =-0.1053 0.0625 0.5814 ( 3080 PWs) bands (ev): -1.0742 -1.0742 0.0431 0.0431 2.9825 2.9825 4.4000 4.4000 5.6663 5.6663 6.4740 6.4740 6.8695 6.8695 7.3020 7.3020 7.4552 7.4552 8.4816 8.4816 8.5792 8.5792 8.8521 8.8521 9.3421 9.3421 9.3941 9.3941 9.9569 9.9569 10.5149 10.5149 10.6239 10.6239 12.0497 12.0497 12.4175 12.4175 12.6560 12.6560 k =-0.1184 0.0703 0.5814 ( 3080 PWs) bands (ev): -1.0507 -1.0507 0.0652 0.0652 2.9559 2.9559 4.3286 4.3286 5.5835 5.5835 6.4326 6.4326 6.7693 6.7693 7.3966 7.3966 7.4482 7.4482 8.5717 8.5717 8.6079 8.6079 8.8694 8.8694 9.3756 9.3756 9.4067 9.4067 9.9754 9.9754 10.5167 10.5167 10.6224 10.6224 12.0902 12.0902 12.4177 12.4177 12.7285 12.7285 k =-0.1316 0.0781 0.5814 ( 3080 PWs) bands (ev): -1.0243 -1.0243 0.0898 0.0898 2.9277 2.9277 4.2465 4.2465 5.5024 5.5024 6.4046 6.4046 6.6626 6.6626 7.4389 7.4389 7.4908 7.4908 8.5653 8.5653 8.7279 8.7279 8.8873 8.8873 9.4039 9.4039 9.4300 9.4300 9.9977 9.9977 10.5187 10.5187 10.6207 10.6207 12.1289 12.1289 12.4182 12.4182 12.8030 12.8030 k =-0.1447 0.0859 0.5814 ( 3088 PWs) bands (ev): -0.9952 -0.9952 0.1167 0.1167 2.8983 2.8983 4.1544 4.1544 5.4232 5.4232 6.3892 6.3892 6.5506 6.5506 7.4304 7.4304 7.5810 7.5810 8.5600 8.5600 8.8350 8.8350 8.9116 8.9116 9.4208 9.4208 9.4699 9.4699 10.0242 10.0242 10.5210 10.5210 10.6188 10.6188 12.1605 12.1605 12.4191 12.4191 12.8775 12.8775 k =-0.1579 0.0937 0.5814 ( 3094 PWs) bands (ev): -0.9634 -0.9634 0.1461 0.1461 2.8678 2.8678 4.0536 4.0536 5.3463 5.3463 6.3849 6.3849 6.4350 6.4350 7.4208 7.4208 7.6682 7.6682 8.5556 8.5556 8.8950 8.8950 8.9758 8.9758 9.4350 9.4350 9.5176 9.5176 10.0553 10.0553 10.5236 10.5236 10.6170 10.6170 12.1785 12.1785 12.4204 12.4204 12.9467 12.9467 k =-0.1711 0.1015 0.5814 ( 3098 PWs) bands (ev): -0.9288 -0.9288 0.1777 0.1777 2.8366 2.8366 3.9452 3.9452 5.2716 5.2716 6.3133 6.3133 6.3935 6.3935 7.4109 7.4109 7.7514 7.7514 8.5520 8.5520 8.9164 8.9164 9.0707 9.0707 9.4495 9.4495 9.5704 9.5704 10.0913 10.0913 10.5268 10.5268 10.6150 10.6150 12.1773 12.1773 12.4222 12.4222 13.0004 13.0004 k =-0.1842 0.1093 0.5814 ( 3094 PWs) bands (ev): -0.8914 -0.8914 0.2115 0.2115 2.8050 2.8050 3.8306 3.8306 5.1994 5.1994 6.1913 6.1913 6.4089 6.4089 7.4005 7.4005 7.8301 7.8301 8.5490 8.5490 8.9316 8.9316 9.1638 9.1638 9.4645 9.4645 9.6278 9.6278 10.1326 10.1326 10.5306 10.5306 10.6133 10.6133 12.1547 12.1547 12.4246 12.4246 13.0569 13.0569 k =-0.1974 0.1171 0.5814 ( 3090 PWs) bands (ev): -0.8514 -0.8514 0.2474 0.2474 2.7731 2.7731 3.7110 3.7110 5.1297 5.1297 6.0671 6.0671 6.4321 6.4321 7.3898 7.3898 7.9036 7.9036 8.5465 8.5465 8.9450 8.9450 9.2502 9.2502 9.4802 9.4802 9.6895 9.6895 10.1790 10.1790 10.5355 10.5355 10.6119 10.6119 12.1132 12.1132 12.4277 12.4277 13.1356 13.1356 k =-0.2105 0.1249 0.5814 ( 3090 PWs) bands (ev): -0.8086 -0.8086 0.2853 0.2853 2.7411 2.7411 3.5876 3.5876 5.0626 5.0626 5.9417 5.9417 6.4617 6.4617 7.3788 7.3788 7.9715 7.9715 8.5445 8.5445 8.9574 8.9574 9.3291 9.3291 9.4966 9.4966 9.7554 9.7554 10.2298 10.2298 10.5415 10.5415 10.6111 10.6111 12.0578 12.0578 12.4319 12.4319 13.2315 13.2315 k =-0.2237 0.1327 0.5814 ( 3086 PWs) bands (ev): -0.7631 -0.7631 0.3252 0.3252 2.7093 2.7093 3.4615 3.4615 4.9981 4.9981 5.8158 5.8158 6.4965 6.4965 7.3677 7.3677 8.0336 8.0336 8.5428 8.5428 8.9694 8.9694 9.4003 9.4003 9.5136 9.5136 9.8255 9.8255 10.2837 10.2837 10.5496 10.5496 10.6118 10.6118 11.9933 11.9933 12.4375 12.4375 13.3182 13.3182 k =-0.2368 0.1405 0.5814 ( 3086 PWs) bands (ev): -0.7149 -0.7149 0.3668 0.3668 2.6776 2.6776 3.3336 3.3336 4.9363 4.9363 5.6900 5.6900 6.5354 6.5354 7.3564 7.3564 8.0897 8.0897 8.5415 8.5415 8.9807 8.9807 9.4640 9.4640 9.5313 9.5313 9.8993 9.8993 10.3379 10.3379 10.5599 10.5599 10.6165 10.6165 11.9235 11.9235 12.4445 12.4445 13.3874 13.3874 k =-0.2500 0.1483 0.5814 ( 3078 PWs) bands (ev): -0.6640 -0.6640 0.4100 0.4100 2.6460 2.6460 3.2049 3.2049 4.8773 4.8773 5.5648 5.5648 6.5775 6.5775 7.3452 7.3452 8.1397 8.1397 8.5405 8.5405 8.9917 8.9917 9.5199 9.5199 9.5502 9.5502 9.9768 9.9768 10.3874 10.3874 10.5703 10.5703 10.6321 10.6321 11.8513 11.8513 12.4534 12.4534 13.4499 13.4499 k =-0.2632 0.1561 0.5814 ( 3078 PWs) bands (ev): -0.6105 -0.6105 0.4546 0.4546 2.6144 2.6144 3.0763 3.0763 4.8212 4.8212 5.4408 5.4408 6.6220 6.6220 7.3341 7.3341 8.1839 8.1839 8.5397 8.5397 9.0021 9.0021 9.5613 9.5613 9.5771 9.5771 10.0574 10.0574 10.4263 10.4263 10.5765 10.5765 10.6678 10.6678 11.7787 11.7787 12.4645 12.4645 13.5079 13.5079 k =-0.2763 0.1639 0.5814 ( 3078 PWs) bands (ev): -0.5543 -0.5543 0.5005 0.5005 2.5822 2.5822 2.9491 2.9491 4.7678 4.7678 5.3185 5.3185 6.6681 6.6681 7.3231 7.3231 8.2224 8.2224 8.5391 8.5391 9.0122 9.0122 9.5829 9.5829 9.6178 9.6178 10.1407 10.1407 10.4528 10.4528 10.5783 10.5783 10.7255 10.7255 11.7074 11.7074 12.4781 12.4781 13.5620 13.5620 k =-0.2895 0.1717 0.5814 ( 3070 PWs) bands (ev): -0.4956 -0.4956 0.5474 0.5474 2.5477 2.5477 2.8254 2.8254 4.7174 4.7174 5.1983 5.1983 6.7152 6.7152 7.3123 7.3123 8.2558 8.2558 8.5387 8.5387 9.0218 9.0218 9.6020 9.6020 9.6559 9.6559 10.2258 10.2258 10.4692 10.4692 10.5779 10.5779 10.7991 10.7991 11.6389 11.6389 12.4949 12.4949 13.6124 13.6124 k =-0.3026 0.1795 0.5814 ( 3070 PWs) bands (ev): -0.4342 -0.4342 0.5950 0.5950 2.5068 2.5068 2.7100 2.7100 4.6699 4.6699 5.0809 5.0809 6.7628 6.7628 7.3018 7.3018 8.2844 8.2844 8.5384 8.5384 9.0310 9.0310 9.6206 9.6206 9.6891 9.6891 10.3119 10.3119 10.4795 10.4795 10.5766 10.5766 10.8826 10.8826 11.5746 11.5746 12.5153 12.5153 13.6590 13.6590 k =-0.3158 0.1874 0.5814 ( 3066 PWs) bands (ev): -0.3703 -0.3703 0.6432 0.6432 2.4482 2.4482 2.6144 2.6144 4.6253 4.6253 4.9667 4.9667 6.8102 6.8102 7.2917 7.2917 8.3087 8.3087 8.5382 8.5382 9.0397 9.0397 9.6390 9.6390 9.7178 9.7178 10.3976 10.3976 10.4862 10.4862 10.5749 10.5749 10.9716 10.9716 11.5162 11.5162 12.5403 12.5403 13.7018 13.7018 k =-0.3289 0.1952 0.5814 ( 3074 PWs) bands (ev): -0.3039 -0.3039 0.6914 0.6914 2.3604 2.3604 2.5508 2.5508 4.5837 4.5837 4.8562 4.8562 6.8570 6.8570 7.2820 7.2820 8.3291 8.3291 8.5380 8.5380 9.0479 9.0479 9.6569 9.6569 9.7424 9.7424 10.4797 10.4797 10.4917 10.4917 10.5732 10.5732 11.0628 11.0628 11.4657 11.4657 12.5705 12.5705 13.7397 13.7397 k =-0.3421 0.2030 0.5814 ( 3070 PWs) bands (ev): -0.2351 -0.2351 0.7395 0.7395 2.2518 2.2518 2.5109 2.5109 4.5451 4.5451 4.7499 4.7499 6.9026 6.9026 7.2728 7.2728 8.3461 8.3461 8.5380 8.5380 9.0558 9.0558 9.6744 9.6744 9.7633 9.7633 10.4931 10.4931 10.5558 10.5558 10.5755 10.5755 11.1536 11.1536 11.4259 11.4259 12.6069 12.6069 13.7470 13.7470 k =-0.3553 0.2108 0.5814 ( 3072 PWs) bands (ev): -0.1640 -0.1640 0.7870 0.7870 2.1354 2.1354 2.4821 2.4821 4.5095 4.5095 4.6485 4.6485 6.9466 6.9466 7.2641 7.2641 8.3602 8.3602 8.5380 8.5380 9.0631 9.0631 9.6913 9.6913 9.7809 9.7809 10.4951 10.4951 10.5673 10.5673 10.6324 10.6324 11.2419 11.2419 11.4001 11.4001 12.6504 12.6504 13.6985 13.6985 k =-0.3684 0.2186 0.5814 ( 3074 PWs) bands (ev): -0.0906 -0.0906 0.8333 0.8333 2.0172 2.0172 2.4587 2.4587 4.4770 4.4770 4.5525 4.5525 6.9885 6.9885 7.2560 7.2560 8.3716 8.3716 8.5381 8.5381 9.0699 9.0699 9.7074 9.7074 9.7955 9.7955 10.4963 10.4963 10.5660 10.5660 10.6896 10.6896 11.3253 11.3253 11.3923 11.3923 12.7020 12.7020 13.6492 13.6492 k =-0.3816 0.2264 0.5814 ( 3078 PWs) bands (ev): -0.0152 -0.0152 0.8780 0.8780 1.8994 1.8994 2.4389 2.4389 4.4474 4.4474 4.4626 4.4626 7.0281 7.0281 7.2486 7.2486 8.3810 8.3810 8.5381 8.5381 9.0761 9.0761 9.7226 9.7226 9.8073 9.8073 10.4969 10.4969 10.5644 10.5644 10.7310 10.7310 11.4010 11.4010 11.4069 11.4069 12.7622 12.7622 13.6035 13.6035 k =-0.3947 0.2342 0.5814 ( 3068 PWs) bands (ev): 0.0621 0.0621 0.9205 0.9205 1.7834 1.7834 2.4217 2.4217 4.3792 4.3792 4.4211 4.4211 7.0649 7.0649 7.2419 7.2419 8.3886 8.3886 8.5382 8.5382 9.0818 9.0818 9.7369 9.7369 9.8169 9.8169 10.4971 10.4971 10.5631 10.5631 10.7552 10.7552 11.4398 11.4398 11.4721 11.4721 12.8313 12.8313 13.5621 13.5621 k =-0.4079 0.2420 0.5814 ( 3064 PWs) bands (ev): 0.1408 0.1408 0.9603 0.9603 1.6698 1.6698 2.4068 2.4068 4.3034 4.3034 4.3977 4.3977 7.0984 7.0984 7.2359 7.2359 8.3946 8.3946 8.5383 8.5383 9.0869 9.0869 9.7499 9.7499 9.8244 9.8244 10.4971 10.4971 10.5619 10.5619 10.7645 10.7645 11.4922 11.4922 11.5326 11.5326 12.9085 12.9085 13.5251 13.5251 k =-0.4211 0.2498 0.5814 ( 3068 PWs) bands (ev): 0.2206 0.2206 0.9966 0.9966 1.5595 1.5595 2.3940 2.3940 4.2356 4.2356 4.3774 4.3774 7.1282 7.1282 7.2306 7.2306 8.3994 8.3994 8.5384 8.5384 9.0913 9.0913 9.7614 9.7614 9.8301 9.8301 10.4968 10.4968 10.5608 10.5608 10.7634 10.7634 11.5560 11.5560 11.5842 11.5842 12.9927 12.9927 13.4928 13.4928 k =-0.4342 0.2576 0.5814 ( 3080 PWs) bands (ev): 0.3006 0.3006 1.0287 1.0287 1.4536 1.4536 2.3833 2.3833 4.1767 4.1767 4.3603 4.3603 7.1538 7.1538 7.2263 7.2263 8.4030 8.4030 8.5385 8.5385 9.0950 9.0950 9.7716 9.7716 9.8342 9.8342 10.4963 10.4963 10.5597 10.5597 10.7566 10.7566 11.6211 11.6211 11.6304 11.6304 13.0814 13.0814 13.4653 13.4653 k =-0.4474 0.2654 0.5814 ( 3080 PWs) bands (ev): 0.3793 0.3793 1.0562 1.0562 1.3534 1.3534 2.3746 2.3746 4.1274 4.1274 4.3462 4.3462 7.1751 7.1751 7.2229 7.2229 8.4057 8.4057 8.5386 8.5386 9.0981 9.0981 9.7802 9.7802 9.8372 9.8372 10.4958 10.4958 10.5590 10.5590 10.7474 10.7474 11.6586 11.6586 11.6941 11.6941 13.1711 13.1711 13.4427 13.4427 k =-0.4605 0.2732 0.5814 ( 3080 PWs) bands (ev): 0.4542 0.4542 1.0783 1.0783 1.2618 1.2618 2.3678 2.3678 4.0882 4.0882 4.3353 4.3353 7.1915 7.1915 7.2208 7.2208 8.4077 8.4077 8.5386 8.5386 9.1006 9.1006 9.7870 9.7870 9.8392 9.8392 10.4954 10.4954 10.5584 10.5584 10.7384 10.7384 11.6842 11.6842 11.7543 11.7543 13.2564 13.2564 13.4253 13.4253 k =-0.4737 0.2810 0.5814 ( 3080 PWs) bands (ev): 0.5204 0.5204 1.0944 1.0944 1.1836 1.1836 2.3629 2.3629 4.0598 4.0598 4.3275 4.3275 7.2022 7.2022 7.2205 7.2205 8.4091 8.4091 8.5387 8.5387 9.1023 9.1023 9.7919 9.7919 9.8405 9.8405 10.4950 10.4950 10.5580 10.5580 10.7311 10.7311 11.7019 11.7019 11.8023 11.8023 13.3290 13.3290 13.4138 13.4138 k =-0.4868 0.2888 0.5814 ( 3080 PWs) bands (ev): 0.5690 0.5690 1.1043 1.1043 1.1279 1.1279 2.3600 2.3600 4.0426 4.0426 4.3228 4.3228 7.2070 7.2070 7.2219 7.2219 8.4099 8.4099 8.5387 8.5387 9.1034 9.1034 9.7949 9.7949 9.8412 9.8412 10.4948 10.4948 10.5578 10.5578 10.7264 10.7264 11.7123 11.7123 11.8333 11.8333 13.3759 13.3759 13.4110 13.4110 k =-0.5000 0.2966 0.5814 ( 3082 PWs) bands (ev): 0.5875 0.5875 1.1057 1.1057 1.1089 1.1089 2.3591 2.3591 4.0368 4.0368 4.3212 4.3212 7.2081 7.2081 7.2230 7.2230 8.4102 8.4102 8.5387 8.5387 9.1037 9.1037 9.7961 9.7961 9.8413 9.8413 10.4947 10.4947 10.5577 10.5577 10.7247 10.7247 11.7157 11.7157 11.8441 11.8441 13.3873 13.3873 13.4159 13.4159 k =-0.5000 0.2966 0.5814 ( 3082 PWs) bands (ev): 0.5875 0.5875 1.1057 1.1057 1.1089 1.1089 2.3591 2.3591 4.0368 4.0368 4.3212 4.3212 7.2081 7.2081 7.2230 7.2230 8.4102 8.4102 8.5387 8.5387 9.1037 9.1037 9.7961 9.7961 9.8413 9.8413 10.4947 10.4947 10.5577 10.5577 10.7247 10.7247 11.7157 11.7157 11.8441 11.8441 13.3873 13.3873 13.4159 13.4159 k =-0.4907 0.2911 0.5706 ( 3078 PWs) bands (ev): 0.5691 0.5691 1.1083 1.1083 1.1238 1.1238 2.3600 2.3600 4.0425 4.0425 4.3228 4.3228 7.2069 7.2069 7.2221 7.2221 8.4099 8.4099 8.5387 8.5387 9.1034 9.1034 9.7950 9.7950 9.8411 9.8411 10.4948 10.4948 10.5578 10.5578 10.7264 10.7264 11.7123 11.7123 11.8334 11.8334 13.3768 13.3768 13.4101 13.4101 k =-0.4815 0.2857 0.5598 ( 3078 PWs) bands (ev): 0.5193 0.5193 1.1120 1.1120 1.1671 1.1671 2.3629 2.3629 4.0596 4.0596 4.3274 4.3274 7.2013 7.2013 7.2214 7.2214 8.4091 8.4091 8.5387 8.5387 9.1024 9.1024 9.7920 9.7920 9.8405 9.8405 10.4950 10.4950 10.5580 10.5580 10.7312 10.7312 11.7023 11.7023 11.8020 11.8020 13.3341 13.3341 13.4076 13.4076 k =-0.4722 0.2802 0.5491 ( 3078 PWs) bands (ev): 0.4491 0.4491 1.1179 1.1179 1.2270 1.2270 2.3677 2.3677 4.0880 4.0880 4.3352 4.3352 7.1893 7.1893 7.2234 7.2234 8.4079 8.4079 8.5386 8.5386 9.1006 9.1006 9.7870 9.7870 9.8393 9.8393 10.4955 10.4955 10.5584 10.5584 10.7392 10.7392 11.6858 11.6858 11.7517 11.7517 13.2654 13.2654 13.4104 13.4104 k =-0.4630 0.2747 0.5383 ( 3076 PWs) bands (ev): 0.3665 0.3665 1.1263 1.1263 1.2954 1.2954 2.3744 2.3744 4.1274 4.1274 4.3460 4.3460 7.1712 7.1712 7.2275 7.2275 8.4061 8.4061 8.5386 8.5386 9.0981 9.0981 9.7799 9.7799 9.8376 9.8376 10.4960 10.4960 10.5589 10.5589 10.7502 10.7502 11.6627 11.6627 11.6856 11.6856 13.1813 13.1813 13.4155 13.4155 k =-0.4537 0.2692 0.5275 ( 3076 PWs) bands (ev): 0.2766 0.2766 1.1369 1.1369 1.3677 1.3677 2.3830 2.3830 4.1774 4.1774 4.3599 4.3599 7.1480 7.1480 7.2335 7.2335 8.4039 8.4039 8.5385 8.5385 9.0948 9.0948 9.7708 9.7708 9.8352 9.8352 10.4968 10.4968 10.5596 10.5596 10.7639 10.7639 11.6030 11.6030 11.6370 11.6370 13.0880 13.0880 13.4218 13.4218 k =-0.4444 0.2637 0.5168 ( 3072 PWs) bands (ev): 0.1819 0.1819 1.1499 1.1499 1.4413 1.4413 2.3935 2.3935 4.2376 4.2376 4.3769 4.3769 7.1203 7.1203 7.2410 7.2410 8.4012 8.4012 8.5384 8.5384 9.0906 9.0906 9.7596 9.7596 9.8320 9.8320 10.4977 10.4977 10.5605 10.5605 10.7803 10.7803 11.5115 11.5115 11.6042 11.6042 12.9894 12.9894 13.4288 13.4288 k =-0.4352 0.2582 0.5060 ( 3070 PWs) bands (ev): 0.0844 0.0844 1.1653 1.1653 1.5151 1.5151 2.4059 2.4059 4.3074 4.3074 4.3970 4.3970 7.0885 7.0885 7.2501 7.2501 8.3981 8.3981 8.5383 8.5383 9.0855 9.0855 9.7461 9.7461 9.8279 9.8279 10.4987 10.4987 10.5614 10.5614 10.7989 10.7989 11.4107 11.4107 11.5679 11.5679 12.8878 12.8878 13.4361 13.4361 k =-0.4259 0.2527 0.4952 ( 3066 PWs) bands (ev): -0.0150 -0.0150 1.1830 1.1830 1.5883 1.5883 2.4202 2.4202 4.3863 4.3863 4.4201 4.4201 7.0532 7.0532 7.2606 7.2606 8.3947 8.3947 8.5381 8.5381 9.0793 9.0793 9.7304 9.7304 9.8229 9.8229 10.4999 10.4999 10.5625 10.5625 10.8194 10.8194 11.3028 11.3028 11.5286 11.5286 12.7847 12.7847 13.4431 13.4431 k =-0.4167 0.2472 0.4845 ( 3066 PWs) bands (ev): -0.1155 -0.1155 1.2031 1.2031 1.6608 1.6608 2.4364 2.4364 4.4463 4.4463 4.4736 4.4736 7.0150 7.0150 7.2725 7.2725 8.3908 8.3908 8.5380 8.5380 9.0721 9.0721 9.7124 9.7124 9.8169 9.8169 10.5012 10.5012 10.5636 10.5636 10.8416 10.8416 11.1893 11.1893 11.4869 11.4869 12.6809 12.6809 13.4496 13.4496 k =-0.4074 0.2417 0.4737 ( 3070 PWs) bands (ev): -0.2164 -0.2164 1.2255 1.2255 1.7324 1.7324 2.4545 2.4545 4.4755 4.4755 4.5684 4.5684 6.9744 6.9744 7.2858 7.2858 8.3865 8.3865 8.5378 8.5378 9.0636 9.0636 9.6917 9.6917 9.8101 9.8101 10.5026 10.5026 10.5650 10.5650 10.8648 10.8648 11.0717 11.0717 11.4435 11.4435 12.5772 12.5772 13.4551 13.4551 k =-0.3981 0.2362 0.4629 ( 3072 PWs) bands (ev): -0.3175 -0.3175 1.2501 1.2501 1.8032 1.8032 2.4745 2.4745 4.5078 4.5078 4.6699 4.6699 6.9320 6.9320 7.3006 7.3006 8.3819 8.3819 8.5376 8.5376 9.0537 9.0537 9.6687 9.6687 9.8023 9.8023 10.5042 10.5042 10.5665 10.5665 10.8878 10.8878 10.9519 10.9519 11.3992 11.3992 12.4740 12.4740 13.4593 13.4593 k =-0.3889 0.2307 0.4522 ( 3068 PWs) bands (ev): -0.4182 -0.4182 1.2771 1.2771 1.8734 1.8734 2.4963 2.4963 4.5431 4.5431 4.7772 4.7772 6.8886 6.8886 7.3169 7.3169 8.3771 8.3771 8.5374 8.5374 9.0423 9.0423 9.6431 9.6431 9.7937 9.7937 10.5059 10.5059 10.5681 10.5681 10.8254 10.8254 10.9157 10.9157 11.3546 11.3546 12.3716 12.3716 13.4620 13.4620 k =-0.3796 0.2252 0.4414 ( 3080 PWs) bands (ev): -0.5183 -0.5183 1.3063 1.3063 1.9431 1.9431 2.5200 2.5200 4.5813 4.5813 4.8893 4.8893 6.8447 6.8447 7.3345 7.3345 8.3719 8.3719 8.5372 8.5372 9.0292 9.0292 9.6148 9.6148 9.7842 9.7842 10.5077 10.5077 10.5698 10.5698 10.7010 10.7010 10.9398 10.9398 11.3102 11.3102 12.2702 12.2702 13.4629 13.4629 k =-0.3704 0.2197 0.4306 ( 3084 PWs) bands (ev): -0.6176 -0.6176 1.3378 1.3378 2.0126 2.0126 2.5456 2.5456 4.6226 4.6226 5.0050 5.0050 6.8014 6.8014 7.3536 7.3536 8.3665 8.3665 8.5371 8.5371 9.0142 9.0142 9.5840 9.5840 9.7742 9.7742 10.5089 10.5089 10.5709 10.5709 10.5760 10.5760 10.9643 10.9643 11.2667 11.2667 12.1702 12.1702 13.4618 13.4618 k =-0.3611 0.2142 0.4199 ( 3082 PWs) bands (ev): -0.7158 -0.7158 1.3715 1.3715 2.0822 2.0822 2.5730 2.5730 4.6668 4.6668 5.1231 5.1231 6.7596 6.7596 7.3742 7.3742 8.3611 8.3611 8.5369 8.5369 8.9971 8.9971 9.5506 9.5506 9.7637 9.7637 10.4459 10.4459 10.5132 10.5132 10.5736 10.5736 10.9883 10.9883 11.2245 11.2245 12.0715 12.0715 13.4584 13.4584 k =-0.3519 0.2087 0.4091 ( 3078 PWs) bands (ev): -0.8128 -0.8128 1.4075 1.4075 2.1520 2.1520 2.6022 2.6022 4.7139 4.7139 5.2418 5.2418 6.7205 6.7205 7.3963 7.3963 8.3554 8.3554 8.5368 8.5368 8.9777 8.9777 9.5147 9.5147 9.7528 9.7528 10.3189 10.3189 10.5147 10.5147 10.5756 10.5756 11.0113 11.0113 11.1841 11.1841 11.9743 11.9743 13.4525 13.4525 k =-0.3426 0.2033 0.3983 ( 3070 PWs) bands (ev): -0.9083 -0.9083 1.4456 1.4456 2.2223 2.2223 2.6333 2.6333 4.7640 4.7640 5.3592 5.3592 6.6857 6.6857 7.4198 7.4198 8.3496 8.3496 8.5368 8.5368 8.9558 8.9558 9.4763 9.4763 9.7418 9.7418 10.1913 10.1913 10.5171 10.5171 10.5780 10.5780 11.0326 11.0326 11.1462 11.1462 11.8787 11.8787 13.4439 13.4439 k =-0.3333 0.1978 0.3876 ( 3076 PWs) bands (ev): -1.0023 -1.0023 1.4858 1.4858 2.2931 2.2931 2.6661 2.6661 4.8169 4.8169 5.4728 5.4728 6.6575 6.6575 7.4447 7.4447 8.3437 8.3437 8.5367 8.5367 8.9309 8.9309 9.4355 9.4355 9.7306 9.7306 10.0639 10.0639 10.5194 10.5194 10.5803 10.5803 11.0495 11.0495 11.1134 11.1134 11.7847 11.7847 13.4324 13.4324 k =-0.3241 0.1923 0.3768 ( 3084 PWs) bands (ev): -1.0946 -1.0946 1.5282 1.5282 2.3647 2.3647 2.7007 2.7007 4.8727 4.8727 5.5790 5.5790 6.6388 6.6388 7.4711 7.4711 8.3379 8.3379 8.5367 8.5367 8.9027 8.9027 9.3926 9.3926 9.7194 9.7194 9.9371 9.9371 10.5218 10.5218 10.5825 10.5825 11.0504 11.0504 11.0973 11.0973 11.6926 11.6926 13.4178 13.4178 k =-0.3148 0.1868 0.3661 ( 3082 PWs) bands (ev): -1.1850 -1.1850 1.5727 1.5727 2.4373 2.4373 2.7371 2.7371 4.9313 4.9313 5.6736 5.6736 6.6334 6.6334 7.4989 7.4989 8.3321 8.3321 8.5367 8.5367 8.8712 8.8712 9.3478 9.3478 9.7080 9.7080 9.8117 9.8117 10.5244 10.5244 10.5850 10.5850 11.0273 11.0273 11.1057 11.1057 11.6022 11.6022 13.3998 13.3998 k =-0.3056 0.1813 0.3553 ( 3076 PWs) bands (ev): -1.2735 -1.2735 1.6191 1.6191 2.5108 2.5108 2.7752 2.7752 4.9927 4.9927 5.7517 5.7517 6.6457 6.6457 7.5283 7.5283 8.3264 8.3264 8.5369 8.5369 8.8357 8.8357 9.3014 9.3014 9.6769 9.6769 9.7076 9.7076 10.5269 10.5269 10.5874 10.5874 10.9986 10.9986 11.1200 11.1200 11.5137 11.5137 13.3782 13.3782 k =-0.2963 0.1758 0.3445 ( 3076 PWs) bands (ev): -1.3600 -1.3600 1.6676 1.6676 2.5854 2.5854 2.8151 2.8151 5.0568 5.0568 5.8094 5.8094 6.6791 6.6791 7.5591 7.5591 8.3207 8.3207 8.5370 8.5370 8.7959 8.7959 9.2534 9.2534 9.5595 9.5595 9.6921 9.6921 10.5296 10.5296 10.5900 10.5900 10.9702 10.9702 11.1342 11.1342 11.4271 11.4271 13.3528 13.3528 k =-0.2870 0.1703 0.3338 ( 3076 PWs) bands (ev): -1.4444 -1.4444 1.7181 1.7181 2.6611 2.6611 2.8566 2.8566 5.1236 5.1236 5.8451 5.8451 6.7344 6.7344 7.5914 7.5914 8.3151 8.3151 8.5373 8.5373 8.7516 8.7516 9.2043 9.2043 9.4378 9.4378 9.6832 9.6832 10.5323 10.5323 10.5926 10.5926 10.9429 10.9429 11.1470 11.1470 11.3425 11.3425 13.3232 13.3232 k =-0.2778 0.1648 0.3230 ( 3072 PWs) bands (ev): -1.5266 -1.5266 1.7704 1.7704 2.7380 2.7380 2.8998 2.8998 5.1931 5.1931 5.8609 5.8609 6.8088 6.8088 7.6250 7.6250 8.3097 8.3097 8.5375 8.5375 8.7024 8.7024 9.1542 9.1542 9.3177 9.3177 9.6758 9.6758 10.5350 10.5350 10.5953 10.5953 10.9171 10.9171 11.1580 11.1580 11.2599 11.2599 13.2300 13.2300 k =-0.2685 0.1593 0.3122 ( 3072 PWs) bands (ev): -1.6066 -1.6066 1.8245 1.8245 2.8160 2.8160 2.9447 2.9447 5.2651 5.2651 5.8611 5.8611 6.8974 6.8974 7.6601 7.6601 8.3044 8.3044 8.5375 8.5375 8.6480 8.6480 9.1035 9.1035 9.1997 9.1997 9.6697 9.6697 10.5377 10.5377 10.5980 10.5980 10.8926 10.8926 11.1670 11.1670 11.1794 11.1794 13.0929 13.0929 k =-0.2593 0.1538 0.3015 ( 3062 PWs) bands (ev): -1.6843 -1.6843 1.8804 1.8804 2.8950 2.8950 2.9912 2.9912 5.3397 5.3397 5.8505 5.8505 6.9947 6.9947 7.6967 7.6967 8.2993 8.2993 8.5361 8.5361 8.5893 8.5893 9.0525 9.0525 9.0843 9.0843 9.6647 9.6647 10.5404 10.5404 10.6007 10.6007 10.8693 10.8693 11.1010 11.1010 11.1740 11.1740 12.9624 12.9624 k =-0.2500 0.1483 0.2907 ( 3060 PWs) bands (ev): -1.7596 -1.7596 1.9379 1.9379 2.9751 2.9751 3.0392 3.0392 5.4167 5.4167 5.8328 5.8328 7.0958 7.0958 7.7344 7.7344 8.2944 8.2944 8.5125 8.5125 8.5470 8.5470 8.9709 8.9709 9.0019 9.0019 9.6609 9.6609 10.5432 10.5432 10.6036 10.6036 10.8468 10.8468 11.0250 11.0250 11.1791 11.1791 12.8387 12.8387 k =-0.2407 0.1428 0.2799 ( 3062 PWs) bands (ev): -1.8325 -1.8325 1.9971 1.9971 3.0561 3.0561 3.0888 3.0888 5.4960 5.4960 5.8112 5.8112 7.1972 7.1972 7.7734 7.7734 8.2897 8.2897 8.4445 8.4445 8.5432 8.5432 8.8610 8.8610 8.9509 8.9509 9.6578 9.6578 10.5458 10.5458 10.6063 10.6063 10.8246 10.8246 10.9516 10.9516 11.1823 11.1823 12.7223 12.7223 k =-0.2315 0.1373 0.2692 ( 3066 PWs) bands (ev): -1.9030 -1.9030 2.0577 2.0577 3.1371 3.1371 3.1405 3.1405 5.5776 5.5776 5.7876 5.7876 7.2957 7.2957 7.8135 7.8135 8.2846 8.2846 8.3675 8.3675 8.5430 8.5430 8.7539 8.7539 8.9004 8.9004 9.6550 9.6550 10.5483 10.5483 10.6090 10.6090 10.8017 10.8017 10.8819 10.8819 11.1840 11.1840 12.6132 12.6132 k =-0.2222 0.1318 0.2584 ( 3068 PWs) bands (ev): -1.9709 -1.9709 2.1198 2.1198 3.1921 3.1921 3.2202 3.2202 5.6612 5.6612 5.7639 5.7639 7.3893 7.3893 7.8547 7.8547 8.2711 8.2711 8.2933 8.2933 8.5429 8.5429 8.6500 8.6500 8.8507 8.8507 9.6517 9.6517 10.5507 10.5507 10.6116 10.6116 10.7737 10.7737 10.8199 10.8199 11.1847 11.1847 12.5115 12.5115 k =-0.2130 0.1263 0.2476 ( 3072 PWs) bands (ev): -2.0363 -2.0363 2.1830 2.1830 3.2459 3.2459 3.3028 3.3028 5.7354 5.7354 5.7525 5.7525 7.4761 7.4761 7.8964 7.8964 8.1928 8.1928 8.2793 8.2793 8.5328 8.5328 8.5588 8.5588 8.8019 8.8019 9.6469 9.6469 10.5528 10.5528 10.6143 10.6143 10.7271 10.7271 10.7791 10.7791 11.1850 11.1850 12.4171 12.4171 k =-0.2037 0.1209 0.2369 ( 3076 PWs) bands (ev): -2.0991 -2.0991 2.2475 2.2475 3.3010 3.3010 3.3855 3.3855 5.7183 5.7183 5.8360 5.8360 7.5548 7.5548 7.9382 7.9382 8.1022 8.1022 8.2739 8.2739 8.4451 8.4451 8.5478 8.5478 8.7544 8.7544 9.6395 9.6395 10.5543 10.5543 10.6166 10.6166 10.6681 10.6681 10.7535 10.7535 11.1858 11.1858 12.3301 12.3301 k =-0.1944 0.1154 0.2261 ( 3072 PWs) bands (ev): -2.1593 -2.1593 2.3128 2.3128 3.3573 3.3573 3.4678 3.4678 5.6998 5.6998 5.9255 5.9255 7.6245 7.6245 7.9724 7.9724 8.0154 8.0154 8.2658 8.2658 8.3521 8.3521 8.5476 8.5476 8.7085 8.7085 9.6278 9.6278 10.5534 10.5534 10.6080 10.6080 10.6213 10.6213 10.7310 10.7310 11.1881 11.1881 12.2502 12.2502 k =-0.1852 0.1099 0.2153 ( 3064 PWs) bands (ev): -2.2169 -2.2169 2.3790 2.3790 3.4148 3.4148 3.5495 3.5495 5.6846 5.6846 6.0167 6.0167 7.6842 7.6842 7.9062 7.9062 8.0241 8.0241 8.2312 8.2312 8.2901 8.2901 8.5474 8.5474 8.6644 8.6644 9.6105 9.6105 10.5327 10.5327 10.5724 10.5724 10.6225 10.6225 10.7088 10.7088 11.1929 11.1929 12.1772 12.1772 k =-0.1759 0.1044 0.2046 ( 3064 PWs) bands (ev): -2.2718 -2.2718 2.4459 2.4459 3.4732 3.4732 3.6299 3.6299 5.6735 5.6735 6.1094 6.1094 7.7332 7.7332 7.8113 7.8113 8.0420 8.0420 8.1679 8.1679 8.2771 8.2771 8.5462 8.5462 8.6228 8.6228 9.5863 9.5863 10.4813 10.4813 10.5680 10.5680 10.6249 10.6249 10.6857 10.6857 11.2008 11.2008 12.1107 12.1107 k =-0.1667 0.0989 0.1938 ( 3060 PWs) bands (ev): -2.3241 -2.3241 2.5131 2.5131 3.5325 3.5325 3.7086 3.7086 5.6672 5.6672 6.2033 6.2033 7.7109 7.7109 7.7763 7.7763 7.9949 7.9949 8.1624 8.1624 8.2731 8.2731 8.5412 8.5412 8.5867 8.5867 9.5543 9.5543 10.4270 10.4270 10.5687 10.5687 10.6274 10.6274 10.6613 10.6613 11.2124 11.2124 12.0505 12.0505 k =-0.1574 0.0934 0.1830 ( 3064 PWs) bands (ev): -2.3736 -2.3736 2.5805 2.5805 3.5925 3.5925 3.7849 3.7849 5.6664 5.6664 6.2982 6.2982 7.6156 7.6156 7.8041 7.8041 7.9063 7.9063 8.1973 8.1973 8.2714 8.2714 8.5236 8.5236 8.5650 8.5650 9.5143 9.5143 10.3741 10.3741 10.5699 10.5699 10.6298 10.6298 10.6352 10.6352 11.2277 11.2277 11.9959 11.9959 k =-0.1481 0.0879 0.1723 ( 3064 PWs) bands (ev): -2.4204 -2.4204 2.6478 2.6478 3.6531 3.6531 3.8582 3.8582 5.6720 5.6720 6.3938 6.3938 7.5207 7.5207 7.8046 7.8046 7.8269 7.8269 8.2388 8.2388 8.2727 8.2727 8.4929 8.4929 8.5580 8.5580 9.4668 9.4668 10.3235 10.3235 10.5705 10.5705 10.6075 10.6075 10.6321 10.6321 11.2463 11.2463 11.9468 11.9468 k =-0.1389 0.0824 0.1615 ( 3068 PWs) bands (ev): -2.4644 -2.4644 2.7146 2.7146 3.7141 3.7141 3.9279 3.9279 5.6844 5.6844 6.4896 6.4896 7.4276 7.4276 7.7071 7.7071 7.8330 7.8330 8.2616 8.2616 8.2958 8.2958 8.4602 8.4602 8.5552 8.5552 9.4128 9.4128 10.2753 10.2753 10.5643 10.5643 10.5838 10.5838 10.6343 10.6343 11.2675 11.2675 11.9023 11.9023 k =-0.1296 0.0769 0.1507 ( 3064 PWs) bands (ev): -2.5057 -2.5057 2.7808 2.7808 3.7752 3.7752 3.9931 3.9931 5.7045 5.7045 6.5853 6.5853 7.3369 7.3369 7.6067 7.6067 7.8315 7.8315 8.2638 8.2638 8.3407 8.3407 8.4289 8.4289 8.5533 8.5533 9.3539 9.3539 10.2299 10.2299 10.5355 10.5355 10.5794 10.5794 10.6366 10.6366 11.2903 11.2903 11.8622 11.8622 k =-0.1204 0.0714 0.1400 ( 3064 PWs) bands (ev): -2.5441 -2.5441 2.8459 2.8459 3.8362 3.8362 4.0534 4.0534 5.7328 5.7328 6.6802 6.6802 7.2491 7.2491 7.5068 7.5068 7.8196 7.8196 8.2641 8.2641 8.3864 8.3864 8.4014 8.4014 8.5514 8.5514 9.2920 9.2920 10.1870 10.1870 10.4977 10.4977 10.5802 10.5802 10.6386 10.6386 11.3138 11.3138 11.8257 11.8257 k =-0.1111 0.0659 0.1292 ( 3068 PWs) bands (ev): -2.5798 -2.5798 2.9094 2.9094 3.8967 3.8967 4.1083 4.1083 5.7697 5.7697 6.7738 6.7738 7.1650 7.1650 7.4085 7.4085 7.7973 7.7973 8.2642 8.2642 8.3724 8.3724 8.4364 8.4364 8.5494 8.5494 9.2293 9.2293 10.1470 10.1470 10.4553 10.4553 10.5814 10.5814 10.6405 10.6405 11.3371 11.3371 11.7921 11.7921 k =-0.1019 0.0604 0.1184 ( 3058 PWs) bands (ev): -2.6127 -2.6127 2.9710 2.9710 3.9563 3.9563 4.1573 4.1573 5.8154 5.8154 6.8648 6.8648 7.0851 7.0851 7.3128 7.3128 7.7644 7.7644 8.2643 8.2643 8.3491 8.3491 8.4831 8.4831 8.5474 8.5474 9.1679 9.1679 10.1099 10.1099 10.4089 10.4089 10.5828 10.5828 10.6423 10.6423 11.3595 11.3595 11.7609 11.7609 k =-0.0926 0.0549 0.1077 ( 3060 PWs) bands (ev): -2.6427 -2.6427 3.0301 3.0301 4.0147 4.0147 4.2004 4.2004 5.8698 5.8698 6.9493 6.9493 7.0125 7.0125 7.2211 7.2211 7.7207 7.7207 8.2643 8.2643 8.3288 8.3288 8.5286 8.5286 8.5453 8.5453 9.1095 9.1095 10.0757 10.0757 10.3586 10.3586 10.5841 10.5841 10.6439 10.6439 11.3805 11.3805 11.7308 11.7308 k =-0.0833 0.0494 0.0969 ( 3064 PWs) bands (ev): -2.6700 -2.6700 3.0862 3.0862 4.0711 4.0711 4.2376 4.2376 5.9327 5.9327 6.9347 6.9347 7.0341 7.0341 7.1396 7.1396 7.6665 7.6665 8.2641 8.2641 8.3121 8.3121 8.5432 8.5432 8.5724 8.5724 9.0558 9.0558 10.0444 10.0444 10.3052 10.3052 10.5854 10.5854 10.6454 10.6454 11.3996 11.3996 11.7011 11.7011 k =-0.0741 0.0439 0.0861 ( 3068 PWs) bands (ev): -2.6943 -2.6943 3.1388 3.1388 4.1251 4.1251 4.2692 4.2692 6.0035 6.0035 6.8712 6.8712 7.0290 7.0290 7.1396 7.1396 7.6024 7.6024 8.2634 8.2634 8.2993 8.2993 8.5412 8.5412 8.6137 8.6137 9.0080 9.0080 10.0162 10.0162 10.2497 10.2497 10.5866 10.5866 10.6467 10.6467 11.4166 11.4166 11.6703 11.6703 k =-0.0648 0.0385 0.0754 ( 3068 PWs) bands (ev): -2.7159 -2.7159 3.1871 3.1871 4.1758 4.1758 4.2955 4.2955 6.0813 6.0813 6.8129 6.8129 6.9569 6.9569 7.2071 7.2071 7.5294 7.5294 8.2622 8.2622 8.2905 8.2905 8.5393 8.5393 8.6519 8.6519 8.9667 8.9667 9.9911 9.9911 10.1933 10.1933 10.5877 10.5877 10.6480 10.6480 11.4315 11.4315 11.6378 11.6378 k =-0.0556 0.0330 0.0646 ( 3074 PWs) bands (ev): -2.7345 -2.7345 3.2307 3.2307 4.2225 4.2225 4.3170 4.3170 6.1653 6.1653 6.7614 6.7614 6.8858 6.8858 7.2725 7.2725 7.4495 7.4495 8.2605 8.2605 8.2855 8.2855 8.5376 8.5376 8.6863 8.6863 8.9324 8.9324 9.9692 9.9692 10.1376 10.1376 10.5886 10.5886 10.6490 10.6490 11.4440 11.4440 11.6038 11.6038 k =-0.0463 0.0275 0.0538 ( 3074 PWs) bands (ev): -2.7503 -2.7503 3.2689 3.2689 4.2642 4.2642 4.3343 4.3343 6.2540 6.2540 6.7176 6.7176 6.8213 6.8213 7.3195 7.3195 7.3745 7.3745 8.2592 8.2592 8.2834 8.2834 8.5361 8.5361 8.7159 8.7159 8.9050 8.9050 9.9506 9.9506 10.0850 10.0850 10.5894 10.5894 10.6499 10.6499 11.4542 11.4542 11.5711 11.5711 k =-0.0370 0.0220 0.0431 ( 3068 PWs) bands (ev): -2.7633 -2.7633 3.3012 3.3012 4.3000 4.3000 4.3478 4.3478 6.3457 6.3457 6.6822 6.6822 6.7650 6.7650 7.2611 7.2611 7.3918 7.3918 8.2588 8.2588 8.2829 8.2829 8.5348 8.5348 8.7400 8.7400 8.8846 8.8846 9.9355 9.9355 10.0375 10.0375 10.5901 10.5901 10.6507 10.6507 11.4619 11.4619 11.5420 11.5420 k =-0.0278 0.0165 0.0323 ( 3064 PWs) bands (ev): -2.7733 -2.7733 3.3269 3.3269 4.3287 4.3287 4.3582 4.3582 6.4377 6.4377 6.6562 6.6562 6.7180 6.7180 7.1707 7.1707 7.4298 7.4298 8.2592 8.2592 8.2833 8.2833 8.5339 8.5339 8.7577 8.7577 8.8711 8.8711 9.9236 9.9236 9.9974 9.9974 10.5906 10.5906 10.6512 10.6512 11.4667 11.4667 11.5180 11.5180 k =-0.0185 0.0110 0.0215 ( 3061 PWs) bands (ev): -2.7805 -2.7805 3.3456 3.3456 4.3492 4.3492 4.3661 4.3661 6.5243 6.5243 6.6406 6.6406 6.6815 6.6815 7.0825 7.0825 7.4585 7.4585 8.2602 8.2602 8.2841 8.2841 8.5332 8.5332 8.7689 8.7689 8.8636 8.8636 9.9151 9.9151 9.9668 9.9668 10.5910 10.5910 10.6516 10.6516 11.4680 11.4680 11.5011 11.5011 k =-0.0093 0.0055 0.0108 ( 3067 PWs) bands (ev): -2.7848 -2.7848 3.3570 3.3570 4.3603 4.3603 4.3722 4.3722 6.5903 6.5903 6.6390 6.6390 6.6571 6.6571 7.0097 7.0097 7.4760 7.4760 8.2610 8.2610 8.2848 8.2848 8.5327 8.5327 8.7745 8.7745 8.8605 8.8605 9.9099 9.9099 9.9477 9.9477 10.5912 10.5912 10.6519 10.6519 11.4660 11.4660 11.4927 11.4927 k = 0.0000 0.0000 0.0000 ( 3067 PWs) bands (ev): -2.7863 -2.7863 3.3608 3.3608 4.3634 4.3634 4.3750 4.3750 6.6099 6.6099 6.6440 6.6440 6.6529 6.6529 6.9782 6.9782 7.4819 7.4819 8.2613 8.2613 8.2851 8.2851 8.5326 8.5326 8.7761 8.7761 8.8598 8.8598 9.9082 9.9082 9.9411 9.9411 10.5912 10.5912 10.6519 10.6519 11.4646 11.4646 11.4905 11.4905 k = 0.0000 0.0000 0.0000 ( 3067 PWs) bands (ev): -2.7863 -2.7863 3.3608 3.3608 4.3634 4.3634 4.3750 4.3750 6.6099 6.6099 6.6440 6.6440 6.6529 6.6529 6.9782 6.9782 7.4819 7.4819 8.2613 8.2613 8.2851 8.2851 8.5326 8.5326 8.7761 8.7761 8.8598 8.8598 9.9082 9.9082 9.9411 9.9411 10.5912 10.5912 10.6519 10.6519 11.4646 11.4646 11.4905 11.4905 k = 0.0079 0.0133-0.0000 ( 3067 PWs) bands (ev): -2.7848 -2.7848 3.3604 3.3604 4.3599 4.3599 4.3715 4.3715 6.6057 6.6057 6.6222 6.6222 6.6516 6.6516 6.9800 6.9800 7.5090 7.5090 8.2652 8.2652 8.2891 8.2891 8.5332 8.5332 8.7704 8.7704 8.8578 8.8578 9.9077 9.9077 9.9439 9.9439 10.5901 10.5901 10.6507 10.6507 11.4701 11.4701 11.4950 11.4950 k = 0.0158 0.0266-0.0000 ( 3071 PWs) bands (ev): -2.7802 -2.7802 3.3592 3.3592 4.3495 4.3495 4.3610 4.3610 6.5502 6.5502 6.6079 6.6079 6.6479 6.6479 6.9852 6.9852 7.5822 7.5822 8.2769 8.2769 8.3010 8.3010 8.5353 8.5353 8.7515 8.7515 8.8540 8.8540 9.9065 9.9065 9.9516 9.9516 10.5866 10.5866 10.6472 10.6472 11.4867 11.4867 11.5070 11.5070 k = 0.0237 0.0399-0.0000 ( 3051 PWs) bands (ev): -2.7726 -2.7726 3.3570 3.3570 4.3323 4.3323 4.3437 4.3437 6.4585 6.4585 6.6020 6.6020 6.6421 6.6421 6.9941 6.9941 7.6859 7.6859 8.2959 8.2959 8.3204 8.3204 8.5390 8.5390 8.7164 8.7164 8.8527 8.8527 9.9044 9.9044 9.9635 9.9635 10.5811 10.5811 10.6415 10.6415 11.5142 11.5142 11.5207 11.5207 k = 0.0316 0.0532-0.0000 ( 3043 PWs) bands (ev): -2.7619 -2.7619 3.3538 3.3538 4.3084 4.3084 4.3197 4.3197 6.3528 6.3528 6.5950 6.5950 6.6348 6.6348 7.0064 7.0064 7.8077 7.8077 8.3214 8.3214 8.3467 8.3467 8.5440 8.5440 8.6657 8.6657 8.8550 8.8550 9.9015 9.9015 9.9779 9.9779 10.5735 10.5735 10.6338 10.6338 11.5335 11.5335 11.5524 11.5524 k = 0.0394 0.0665-0.0000 ( 3043 PWs) bands (ev): -2.7482 -2.7482 3.3493 3.3493 4.2780 4.2780 4.2890 4.2890 6.2411 6.2411 6.5873 6.5873 6.6265 6.6265 7.0223 7.0223 7.9396 7.9396 8.3523 8.3523 8.3789 8.3789 8.5505 8.5505 8.6020 8.6020 8.8607 8.8607 9.8977 9.8977 9.9932 9.9932 10.5644 10.5644 10.6244 10.6244 11.5474 11.5474 11.6009 11.6009 k = 0.0473 0.0798-0.0000 ( 3043 PWs) bands (ev): -2.7314 -2.7314 3.3432 3.3432 4.2413 4.2413 4.2521 4.2521 6.1281 6.1281 6.5795 6.5795 6.6180 6.6180 7.0416 7.0416 8.0770 8.0770 8.3858 8.3858 8.4162 8.4162 8.5294 8.5294 8.5587 8.5587 8.8690 8.8690 9.8931 9.8931 10.0082 10.0082 10.5540 10.5540 10.6137 10.6137 11.5632 11.5632 11.6594 11.6594 k = 0.0552 0.0931-0.0000 ( 3035 PWs) bands (ev): -2.7116 -2.7116 3.3351 3.3351 4.1985 4.1985 4.2091 4.2091 6.0165 6.0165 6.5721 6.5721 6.6099 6.6099 7.0643 7.0643 8.2164 8.2164 8.4027 8.4027 8.4576 8.4576 8.4686 8.4686 8.5691 8.5691 8.8797 8.8797 9.8878 9.8878 10.0217 10.0217 10.5426 10.5426 10.6020 10.6020 11.5810 11.5810 11.7277 11.7277 k = 0.0631 0.1064-0.0000 ( 3034 PWs) bands (ev): -2.6888 -2.6888 3.3246 3.3246 4.1502 4.1502 4.1604 4.1604 5.9084 5.9084 6.5658 6.5658 6.6027 6.6027 7.0905 7.0905 8.3357 8.3357 8.3544 8.3544 8.4874 8.4874 8.5024 8.5024 8.5828 8.5828 8.8922 8.8922 9.8816 9.8816 10.0328 10.0328 10.5303 10.5303 10.5893 10.5893 11.6000 11.6000 11.8056 11.8056 k = 0.0710 0.1197-0.0000 ( 3026 PWs) bands (ev): -2.6629 -2.6629 3.3112 3.3112 4.0965 4.0965 4.1065 4.1065 5.8054 5.8054 6.5610 6.5610 6.5970 6.5970 7.1200 7.1200 8.2406 8.2406 8.4811 8.4811 8.5310 8.5310 8.5542 8.5542 8.6037 8.6037 8.9066 8.9066 9.8748 9.8748 10.0408 10.0408 10.5175 10.5175 10.5760 10.5760 11.6195 11.6195 11.8613 11.8613 k = 0.0789 0.1330-0.0000 ( 3026 PWs) bands (ev): -2.6340 -2.6340 3.2945 3.2945 4.0380 4.0380 4.0476 4.0476 5.7085 5.7085 6.5580 6.5580 6.5932 6.5932 7.1528 7.1528 8.1381 8.1381 8.5541 8.5541 8.5787 8.5787 8.6217 8.6217 8.6631 8.6631 8.9226 8.9226 9.8672 9.8672 10.0454 10.0454 10.5043 10.5043 10.5622 10.5622 11.6381 11.6381 11.8914 11.8914 k = 0.0868 0.1463-0.0000 ( 3038 PWs) bands (ev): -2.6021 -2.6021 3.2738 3.2738 3.9751 3.9751 3.9843 3.9843 5.6189 5.6189 6.5571 6.5571 6.5914 6.5914 7.1888 7.1888 8.0310 8.0310 8.5843 8.5843 8.6282 8.6282 8.6680 8.6680 8.7852 8.7852 8.9400 8.9400 9.8590 9.8590 10.0463 10.0463 10.4907 10.4907 10.5482 10.5482 11.6547 11.6547 11.9312 11.9312 k = 0.0947 0.1596-0.0000 ( 3026 PWs) bands (ev): -2.5671 -2.5671 3.2487 3.2487 3.9082 3.9082 3.9171 3.9171 5.5374 5.5374 6.5586 6.5586 6.5920 6.5920 7.2281 7.2281 7.9205 7.9205 8.6048 8.6048 8.6787 8.6787 8.7169 8.7169 8.9115 8.9115 8.9591 8.9591 9.8501 9.8501 10.0433 10.0433 10.4776 10.4776 10.5344 10.5344 11.6687 11.6687 11.9821 11.9821 k = 0.1026 0.1729-0.0000 ( 3014 PWs) bands (ev): -2.5291 -2.5291 3.2187 3.2187 3.8378 3.8378 3.8464 3.8464 5.4648 5.4648 6.5624 6.5624 6.5949 6.5949 7.2703 7.2703 7.8076 7.8076 8.6229 8.6229 8.7297 8.7297 8.7679 8.7679 8.9794 8.9794 9.0334 9.0334 9.8407 9.8407 10.0368 10.0368 10.4644 10.4644 10.5205 10.5205 11.6800 11.6800 12.0449 12.0449 k = 0.1104 0.1862-0.0000 ( 3014 PWs) bands (ev): -2.4881 -2.4881 3.1834 3.1834 3.7644 3.7644 3.7726 3.7726 5.4018 5.4018 6.5687 6.5687 6.6003 6.6003 7.3153 7.3153 7.6931 7.6931 8.6406 8.6406 8.7806 8.7806 8.8196 8.8196 9.0010 9.0010 9.1489 9.1489 9.8308 9.8308 10.0262 10.0262 10.4517 10.4517 10.5070 10.5070 11.6888 11.6888 12.1200 12.1200 k = 0.1183 0.1995-0.0000 ( 3018 PWs) bands (ev): -2.4440 -2.4440 3.1425 3.1425 3.6883 3.6883 3.6962 3.6962 5.3488 5.3488 6.5774 6.5774 6.6080 6.6080 7.3617 7.3617 7.5787 7.5787 8.6587 8.6587 8.8311 8.8311 8.8715 8.8715 9.0237 9.0237 9.2568 9.2568 9.8204 9.8204 10.0120 10.0120 10.4395 10.4395 10.4941 10.4941 11.6956 11.6956 12.2076 12.2076 k = 0.1262 0.2127-0.0000 ( 3026 PWs) bands (ev): -2.3970 -2.3970 3.0959 3.0959 3.6101 3.6101 3.6176 3.6176 5.3060 5.3060 6.5883 6.5883 6.6180 6.6180 7.3978 7.3978 7.4767 7.4767 8.6774 8.6774 8.8812 8.8812 8.9234 8.9234 9.0473 9.0473 9.3563 9.3563 9.8099 9.8099 9.9944 9.9944 10.4279 10.4279 10.4817 10.4817 11.7009 11.7009 12.3074 12.3074 k = 0.1341 0.2260-0.0000 ( 3026 PWs) bands (ev): -2.3469 -2.3469 3.0437 3.0437 3.5301 3.5301 3.5374 3.5374 5.2735 5.2735 6.6015 6.6015 6.6302 6.6302 7.3280 7.3280 7.4829 7.4829 8.6967 8.6967 8.9305 8.9305 8.9748 8.9748 9.0720 9.0720 9.4466 9.4466 9.7994 9.7994 9.9736 9.9736 10.4173 10.4173 10.4701 10.4701 11.7049 11.7049 12.4192 12.4192 k = 0.1420 0.2393-0.0000 ( 3038 PWs) bands (ev): -2.2938 -2.2938 2.9862 2.9862 3.4488 3.4488 3.4557 3.4557 5.2511 5.2511 6.6167 6.6167 6.6444 6.6444 7.2139 7.2139 7.5361 7.5361 8.7167 8.7167 8.9787 8.9787 9.0256 9.0256 9.0976 9.0976 9.5272 9.5272 9.7895 9.7895 9.9496 9.9496 10.4077 10.4077 10.4596 10.4596 11.7078 11.7078 12.5428 12.5428 k = 0.1499 0.2526-0.0000 ( 3038 PWs) bands (ev): -2.2378 -2.2378 2.9237 2.9237 3.3664 3.3664 3.3730 3.3730 5.2385 5.2385 6.6338 6.6338 6.6604 6.6604 7.0967 7.0967 7.5952 7.5952 8.7374 8.7374 9.0257 9.0257 9.0760 9.0760 9.1242 9.1242 9.5970 9.5970 9.7813 9.7813 9.9229 9.9229 10.3995 10.3995 10.4504 10.4504 11.7099 11.7099 12.6774 12.6774 k = 0.1578 0.2659-0.0000 ( 3038 PWs) bands (ev): -2.1787 -2.1787 2.8567 2.8567 3.2833 3.2833 3.2897 3.2897 5.2353 5.2353 6.6526 6.6526 6.6781 6.6781 6.9792 6.9792 7.6574 7.6574 8.7587 8.7587 9.0708 9.0708 9.1258 9.1258 9.1521 9.1521 9.6534 9.6534 9.7778 9.7778 9.8937 9.8937 10.3927 10.3927 10.4425 10.4425 11.7112 11.7112 12.8224 12.8224 k = 0.1657 0.2792-0.0000 ( 3038 PWs) bands (ev): -2.1167 -2.1167 2.7859 2.7859 3.1999 3.1999 3.2060 3.2060 5.2410 5.2410 6.6729 6.6729 6.6972 6.6972 6.8623 6.8623 7.7223 7.7223 8.7807 8.7807 9.1132 9.1132 9.1750 9.1750 9.1819 9.1819 9.6891 9.6891 9.7868 9.7868 9.8622 9.8622 10.3876 10.3876 10.4363 10.4363 11.7119 11.7119 12.9769 12.9769 k = 0.1736 0.2925-0.0000 ( 3038 PWs) bands (ev): -2.0517 -2.0517 2.7118 2.7118 3.1163 3.1163 3.1222 3.1222 5.2550 5.2550 6.6946 6.6946 6.7150 6.7150 6.7486 6.7486 7.7894 7.7894 8.8032 8.8032 9.1515 9.1515 9.2145 9.2145 9.2235 9.2235 9.6997 9.6997 9.8133 9.8133 9.8288 9.8288 10.3843 10.3843 10.4319 10.4319 11.7119 11.7119 13.1398 13.1398 k = 0.1814 0.3058-0.0000 ( 3050 PWs) bands (ev): -1.9837 -1.9837 2.6351 2.6351 3.0329 3.0329 3.0385 3.0385 5.2766 5.2766 6.6287 6.6287 6.7174 6.7174 6.7411 6.7411 7.8584 7.8584 8.8262 8.8262 9.1847 9.1847 9.2507 9.2507 9.2714 9.2714 9.6960 9.6960 9.7936 9.7936 9.8472 9.8472 10.3830 10.3830 10.4294 10.4294 11.7113 11.7113 13.3101 13.3101 k = 0.1893 0.3191-0.0000 ( 3050 PWs) bands (ev): -1.9128 -1.9128 2.5564 2.5564 2.9498 2.9498 2.9553 2.9553 5.3054 5.3054 6.5149 6.5149 6.7412 6.7412 6.7633 6.7633 7.9288 7.9288 8.8496 8.8496 9.2131 9.2131 9.2898 9.2898 9.3186 9.3186 9.6872 9.6872 9.7570 9.7570 9.8802 9.8802 10.3842 10.3842 10.4293 10.4293 11.7101 11.7101 13.4865 13.4865 k = 0.1972 0.3324-0.0000 ( 3050 PWs) bands (ev): -1.8389 -1.8389 2.4762 2.4762 2.8673 2.8673 2.8726 2.8726 5.3408 5.3408 6.4021 6.4021 6.7658 6.7658 6.7866 6.7866 8.0002 8.0002 8.8733 8.8733 9.2375 9.2375 9.3304 9.3304 9.3651 9.3651 9.6765 9.6765 9.7196 9.7196 9.9098 9.9098 10.3879 10.3879 10.4316 10.4316 11.7082 11.7082 13.6678 13.6678 k = 0.2051 0.3457-0.0000 ( 3050 PWs) bands (ev): -1.7620 -1.7620 2.3951 2.3951 2.7856 2.7856 2.7907 2.7907 5.3823 5.3823 6.2908 6.2908 6.7909 6.7909 6.8104 6.8104 8.0719 8.0719 8.8973 8.8973 9.2589 9.2589 9.3711 9.3711 9.4108 9.4108 9.6652 9.6652 9.6818 9.6818 9.9353 9.9353 10.3944 10.3944 10.4367 10.4367 11.7058 11.7058 13.5534 13.5534 k = 0.2130 0.3590-0.0000 ( 3050 PWs) bands (ev): -1.6823 -1.6823 2.3135 2.3135 2.7048 2.7048 2.7097 2.7097 5.4294 5.4294 6.1812 6.1812 6.8164 6.8164 6.8347 6.8347 8.1430 8.1430 8.9213 8.9213 9.2776 9.2776 9.4101 9.4101 9.4554 9.4554 9.6450 9.6450 9.6544 9.6544 9.9571 9.9571 10.4037 10.4037 10.4447 10.4447 11.7026 11.7026 13.3277 13.3277 k = 0.2209 0.3723-0.0000 ( 3062 PWs) bands (ev): -1.5996 -1.5996 2.2318 2.2318 2.6251 2.6251 2.6298 2.6298 5.4817 5.4817 6.0734 6.0734 6.8420 6.8420 6.8590 6.8590 8.2123 8.2123 8.9454 8.9454 9.2940 9.2940 9.4442 9.4442 9.4980 9.4980 9.6123 9.6123 9.6449 9.6449 9.9753 9.9753 10.4162 10.4162 10.4558 10.4558 11.6987 11.6987 13.1103 13.1103 k = 0.2288 0.3856-0.0000 ( 3062 PWs) bands (ev): -1.5141 -1.5141 2.1504 2.1504 2.5466 2.5466 2.5512 2.5512 5.5388 5.5388 5.9676 5.9676 6.8676 6.8676 6.8833 6.8833 8.2781 8.2781 8.9693 8.9693 9.3086 9.3086 9.4648 9.4648 9.5369 9.5369 9.5924 9.5924 9.6390 9.6390 9.9903 9.9903 10.4321 10.4321 10.4703 10.4703 11.6940 11.6940 12.9026 12.9026 k = 0.2367 0.3989-0.0000 ( 3066 PWs) bands (ev): -1.4256 -1.4256 2.0696 2.0696 2.4695 2.4695 2.4740 2.4740 5.6005 5.6005 5.8638 5.8638 6.8930 6.8930 6.9074 6.9074 8.3380 8.3380 8.9928 8.9928 9.3224 9.3224 9.4588 9.4588 9.5657 9.5657 9.5987 9.5987 9.6432 9.6432 10.0026 10.0026 10.4516 10.4516 10.4883 10.4883 11.6885 11.6885 12.7060 12.7060 k = 0.2446 0.4122-0.0000 ( 3082 PWs) bands (ev): -1.3343 -1.3343 1.9898 1.9898 2.3939 2.3939 2.3983 2.3983 5.6664 5.6664 5.7623 5.7623 6.9181 6.9181 6.9311 6.9311 8.3892 8.3892 9.0159 9.0159 9.3368 9.3368 9.4310 9.4310 9.5763 9.5763 9.6261 9.6261 9.6653 9.6653 10.0123 10.0123 10.4748 10.4748 10.5100 10.5100 11.6820 11.6820 12.5221 12.5221 k = 0.2524 0.4255-0.0000 ( 3074 PWs) bands (ev): -1.2401 -1.2401 1.9110 1.9110 2.3198 2.3198 2.3241 2.3241 5.6630 5.6630 5.7362 5.7362 6.9426 6.9426 6.9542 6.9542 8.4274 8.4274 9.0383 9.0383 9.3533 9.3533 9.3958 9.3958 9.5747 9.5747 9.6623 9.6623 9.7004 9.7004 10.0200 10.0200 10.5020 10.5020 10.5358 10.5358 11.6746 11.6746 12.3523 12.3523 k = 0.2603 0.4388-0.0000 ( 3062 PWs) bands (ev): -1.1431 -1.1431 1.8337 1.8337 2.2475 2.2475 2.2517 2.2517 5.5660 5.5660 5.8098 5.8098 6.9664 6.9664 6.9766 6.9766 8.4482 8.4482 9.0598 9.0598 9.3486 9.3486 9.3848 9.3848 9.5692 9.5692 9.7018 9.7018 9.7400 9.7400 10.0260 10.0260 10.5332 10.5332 10.5656 10.5656 11.6660 11.6660 12.1979 12.1979 k = 0.2682 0.4521-0.0000 ( 3066 PWs) bands (ev): -1.0433 -1.0433 1.7578 1.7578 2.1769 2.1769 2.1810 2.1810 5.4715 5.4715 5.8868 5.8868 6.9894 6.9894 6.9982 6.9982 8.4472 8.4472 9.0801 9.0801 9.3091 9.3091 9.4167 9.4167 9.5632 9.5632 9.7421 9.7421 9.7805 9.7805 10.0304 10.0304 10.5688 10.5688 10.5996 10.5996 11.6563 11.6563 12.0600 12.0600 k = 0.2761 0.4654-0.0000 ( 3058 PWs) bands (ev): -0.9407 -0.9407 1.6837 1.6837 2.1081 2.1081 2.1121 2.1121 5.3796 5.3796 5.9673 5.9673 7.0114 7.0114 7.0189 7.0189 8.4214 8.4214 9.0990 9.0990 9.2671 9.2671 9.4625 9.4625 9.5578 9.5578 9.7827 9.7827 9.8208 9.8208 10.0336 10.0336 10.6089 10.6089 10.6383 10.6383 11.6455 11.6455 11.9394 11.9394 k = 0.2840 0.4787-0.0000 ( 3058 PWs) bands (ev): -0.8354 -0.8354 1.6113 1.6113 2.0413 2.0413 2.0452 2.0452 5.2902 5.2902 6.0507 6.0507 7.0325 7.0325 7.0385 7.0385 8.3698 8.3698 9.1162 9.1162 9.2247 9.2247 9.5211 9.5211 9.5539 9.5539 9.8234 9.8234 9.8605 9.8605 10.0362 10.0362 10.6535 10.6535 10.6813 10.6813 11.6331 11.6331 11.8363 11.8363 k = 0.2919 0.4920-0.0000 ( 3050 PWs) bands (ev): -0.7273 -0.7273 1.5410 1.5410 1.9764 1.9764 1.9803 1.9803 5.2036 5.2036 6.1371 6.1371 7.0523 7.0523 7.0569 7.0569 8.2933 8.2933 9.1313 9.1313 9.1825 9.1825 9.5517 9.5517 9.5915 9.5915 9.8640 9.8640 9.8988 9.8988 10.0389 10.0389 10.7027 10.7027 10.7291 10.7291 11.6193 11.6193 11.7504 11.7504 k = 0.2998 0.5053-0.0000 ( 3074 PWs) bands (ev): -0.6165 -0.6165 1.4726 1.4726 1.9136 1.9136 1.9174 1.9174 5.1196 5.1196 6.2262 6.2262 7.0710 7.0710 7.0742 7.0742 8.1944 8.1944 9.1403 9.1403 9.1442 9.1442 9.5513 9.5513 9.6719 9.6719 9.9040 9.9040 9.9340 9.9340 10.0425 10.0425 10.7567 10.7567 10.7815 10.7815 11.6038 11.6038 11.6807 11.6807 k = 0.3077 0.5186-0.0000 ( 3090 PWs) bands (ev): -0.5031 -0.5031 1.4065 1.4065 1.8529 1.8529 1.8566 1.8566 5.0385 5.0385 6.3179 6.3179 7.0884 7.0884 7.0902 7.0902 8.0757 8.0757 9.0990 9.0990 9.1546 9.1546 9.5534 9.5534 9.7602 9.7602 9.9436 9.9436 9.9635 9.9635 10.0506 10.0506 10.8154 10.8154 10.8388 10.8388 11.5865 11.5865 11.6261 11.6261 k = 0.3156 0.5319-0.0000 ( 3098 PWs) bands (ev): -0.3871 -0.3871 1.3425 1.3425 1.7943 1.7943 1.7979 1.7979 4.9602 4.9602 6.4120 6.4120 7.1043 7.1043 7.1050 7.1050 7.9405 7.9405 9.0585 9.0585 9.1627 9.1627 9.5578 9.5578 9.8547 9.8547 9.9829 9.9829 9.9836 9.9836 10.0670 10.0670 10.8790 10.8790 10.9008 10.9008 11.5674 11.5674 11.5850 11.5850 k = 0.3234 0.5452-0.0000 ( 3098 PWs) bands (ev): -0.2685 -0.2685 1.2809 1.2809 1.7379 1.7379 1.7415 1.7415 4.8848 4.8848 6.5083 6.5083 7.1183 7.1183 7.1194 7.1194 7.7915 7.7915 9.0189 9.0189 9.1684 9.1684 9.5645 9.5645 9.9526 9.9526 9.9925 9.9925 10.0234 10.0234 10.0926 10.0926 10.9475 10.9475 10.9678 10.9678 11.5463 11.5463 11.5559 11.5559 k = 0.3313 0.5585-0.0000 ( 3090 PWs) bands (ev): -0.1474 -0.1474 1.2217 1.2217 1.6837 1.6837 1.6873 1.6873 4.8124 4.8124 6.6066 6.6066 7.1306 7.1306 7.1330 7.1330 7.6313 7.6313 8.9807 8.9807 9.1719 9.1719 9.5733 9.5733 9.9948 9.9948 10.0401 10.0401 10.0773 10.0773 10.1236 10.1236 11.0207 11.0207 11.0395 11.0395 11.5233 11.5233 11.5370 11.5370 k = 0.3392 0.5718-0.0000 ( 3082 PWs) bands (ev): -0.0239 -0.0239 1.1649 1.1649 1.6318 1.6318 1.6354 1.6354 4.7430 4.7430 6.7067 6.7067 7.1416 7.1416 7.1454 7.1454 7.4621 7.4621 8.9432 8.9432 9.1733 9.1733 9.5840 9.5840 9.9936 9.9936 10.0874 10.0874 10.1567 10.1567 10.1734 10.1734 11.0987 11.0987 11.1158 11.1158 11.4982 11.4982 11.5269 11.5269 k = 0.3471 0.5851-0.0000 ( 3082 PWs) bands (ev): 0.1019 0.1019 1.1106 1.1106 1.5822 1.5822 1.5857 1.5857 4.6766 4.6766 6.8084 6.8084 7.1509 7.1509 7.1565 7.1565 7.2865 7.2865 8.9070 8.9070 9.1729 9.1729 9.5962 9.5962 9.9904 9.9904 10.1243 10.1243 10.1901 10.1901 10.2809 10.2809 11.1810 11.1810 11.1961 11.1961 11.4716 11.4716 11.5242 11.5242 k = 0.3550 0.5984-0.0000 ( 3082 PWs) bands (ev): 0.2300 0.2300 1.0588 1.0588 1.5350 1.5350 1.5384 1.5384 4.6133 4.6133 6.9115 6.9115 7.1010 7.1010 7.1635 7.1635 7.1666 7.1666 8.8721 8.8721 9.1709 9.1709 9.6096 9.6096 9.9860 9.9860 10.1590 10.1590 10.2231 10.2231 10.3911 10.3911 11.2673 11.2673 11.2784 11.2784 11.4452 11.4452 11.5282 11.5282 k = 0.3629 0.6117-0.0000 ( 3098 PWs) bands (ev): 0.3602 0.3602 1.0095 1.0095 1.4901 1.4901 1.4935 1.4935 4.5532 4.5532 6.9175 6.9175 7.0156 7.0156 7.1692 7.1692 7.1754 7.1754 8.8386 8.8386 9.1679 9.1679 9.6236 9.6236 9.9809 9.9809 10.1920 10.1920 10.2553 10.2553 10.5025 10.5025 11.3477 11.3477 11.3562 11.3562 11.4337 11.4337 11.5389 11.5389 k = 0.3708 0.6249-0.0000 ( 3098 PWs) bands (ev): 0.4924 0.4924 0.9629 0.9629 1.4476 1.4476 1.4509 1.4509 4.4962 4.4962 6.7296 6.7296 7.1204 7.1204 7.1758 7.1758 7.1836 7.1836 8.8065 8.8065 9.1639 9.1639 9.6384 9.6384 9.9750 9.9750 10.2237 10.2237 10.2865 10.2865 10.6142 10.6142 11.3494 11.3494 11.4429 11.4429 11.4918 11.4918 11.5599 11.5599 k = 0.3787 0.6382-0.0000 ( 3106 PWs) bands (ev): 0.6264 0.6264 0.9189 0.9189 1.4074 1.4074 1.4108 1.4108 4.4425 4.4425 6.5399 6.5399 7.1815 7.1815 7.1887 7.1887 7.2275 7.2275 8.7760 8.7760 9.1593 9.1593 9.6533 9.6533 9.9687 9.9687 10.2539 10.2539 10.3164 10.3164 10.7256 10.7256 11.3170 11.3170 11.5101 11.5101 11.5860 11.5860 11.6078 11.6078 k = 0.3865 0.6515-0.0000 ( 3106 PWs) bands (ev): 0.7621 0.7621 0.8775 0.8775 1.3698 1.3698 1.3731 1.3731 4.3919 4.3919 6.3497 6.3497 7.1865 7.1865 7.1954 7.1954 7.3327 7.3327 8.7471 8.7471 9.1543 9.1543 9.6683 9.6683 9.9619 9.9619 10.2825 10.2825 10.3450 10.3450 10.8360 10.8360 11.2773 11.2773 11.5453 11.5453 11.6894 11.6894 11.6942 11.6942 k = 0.3944 0.6648-0.0000 ( 3082 PWs) bands (ev): 0.8389 0.8389 0.8991 0.8991 1.3346 1.3346 1.3379 1.3379 4.3447 4.3447 6.1598 6.1598 7.1909 7.1909 7.2007 7.2007 7.4382 7.4382 8.7200 8.7200 9.1492 9.1492 9.6832 9.6832 9.9549 9.9549 10.3098 10.3098 10.3723 10.3723 10.9447 10.9447 11.2339 11.2339 11.5681 11.5681 11.7983 11.7983 11.7987 11.7987 k = 0.4023 0.6781-0.0000 ( 3078 PWs) bands (ev): 0.8030 0.8030 1.0371 1.0371 1.3018 1.3018 1.3051 1.3051 4.3007 4.3007 5.9711 5.9711 7.1945 7.1945 7.2051 7.2051 7.5430 7.5430 8.6947 8.6947 9.1438 9.1438 9.6976 9.6976 9.9471 9.9471 10.3354 10.3354 10.3979 10.3979 11.0510 11.0510 11.1877 11.1877 11.5879 11.5879 11.9108 11.9108 11.9122 11.9122 k = 0.4102 0.6914-0.0000 ( 3082 PWs) bands (ev): 0.7697 0.7697 1.1758 1.1758 1.2716 1.2716 1.2748 1.2748 4.2600 4.2600 5.7844 5.7844 7.1974 7.1974 7.2087 7.2087 7.6466 7.6466 8.6710 8.6710 9.1385 9.1385 9.7114 9.7114 9.9389 9.9389 10.3592 10.3592 10.4218 10.4218 11.1393 11.1393 11.1540 11.1540 11.6066 11.6066 12.0285 12.0285 12.0302 12.0302 k = 0.4181 0.7047-0.0000 ( 3074 PWs) bands (ev): 0.7392 0.7392 1.2438 1.2438 1.2471 1.2471 1.3146 1.3146 4.2227 4.2227 5.6007 5.6007 7.1999 7.1999 7.2118 7.2118 7.7482 7.7482 8.6491 8.6491 9.1333 9.1333 9.7245 9.7245 9.9302 9.9302 10.3815 10.3815 10.4442 10.4442 11.0894 11.0894 11.2531 11.2531 11.6247 11.6247 12.1506 12.1506 12.1524 12.1524 k = 0.4260 0.7180-0.0000 ( 3074 PWs) bands (ev): 0.7115 0.7115 1.2185 1.2185 1.2218 1.2218 1.4528 1.4528 4.1888 4.1888 5.4209 5.4209 7.2020 7.2020 7.2145 7.2145 7.8472 7.8472 8.6291 8.6291 9.1284 9.1284 9.7367 9.7367 9.9210 9.9210 10.4018 10.4018 10.4646 10.4646 11.0387 11.0387 11.3472 11.3472 11.6421 11.6421 12.2766 12.2766 12.2784 12.2784 k = 0.4260 0.7180-0.0000 ( 3074 PWs) bands (ev): 0.7115 0.7115 1.2185 1.2185 1.2218 1.2218 1.4528 1.4528 4.1888 4.1888 5.4209 5.4209 7.2020 7.2020 7.2145 7.2145 7.8472 7.8472 8.6291 8.6291 9.1284 9.1284 9.7367 9.7367 9.9210 9.9210 10.4018 10.4018 10.4646 10.4646 11.0387 11.0387 11.3472 11.3472 11.6421 11.6421 12.2766 12.2766 12.2784 12.2784 k = 0.4220 0.7113 0.0132 ( 3074 PWs) bands (ev): 0.7111 0.7111 1.2297 1.2297 1.2490 1.2490 1.3838 1.3838 4.2097 4.2097 5.5123 5.5123 7.1976 7.1976 7.2113 7.2113 7.8014 7.8014 8.6390 8.6390 9.1306 9.1306 9.7297 9.7297 9.9254 9.9254 10.3918 10.3918 10.4546 10.4546 11.0644 11.0644 11.2889 11.2889 11.6249 11.6249 12.2139 12.2139 12.2338 12.2338 k = 0.4180 0.7045 0.0264 ( 3075 PWs) bands (ev): 0.6874 0.6874 1.2359 1.2359 1.3029 1.3029 1.3188 1.3188 4.2399 4.2399 5.6066 5.6066 7.1805 7.1805 7.2089 7.2089 7.7651 7.7651 8.6492 8.6492 9.1322 9.1322 9.7205 9.7205 9.9286 9.9286 10.3817 10.3817 10.4443 10.4443 11.0869 11.0869 11.2085 11.2085 11.5945 11.5945 12.1542 12.1542 12.2298 12.2298 k = 0.4140 0.6978 0.0396 ( 3077 PWs) bands (ev): 0.6489 0.6489 1.2380 1.2380 1.2499 1.2499 1.3821 1.3821 4.2789 4.2789 5.7034 5.7034 7.1463 7.1463 7.2087 7.2087 7.7407 7.7407 8.6597 8.6597 9.1332 9.1332 9.7090 9.7090 9.9307 9.9307 10.3714 10.3714 10.4340 10.4340 11.0662 11.0662 11.1482 11.1482 11.5589 11.5589 12.0980 12.0980 12.2572 12.2572 k = 0.4100 0.6911 0.0529 ( 3077 PWs) bands (ev): 0.6025 0.6025 1.1861 1.1861 1.2366 1.2366 1.4708 1.4708 4.3266 4.3266 5.8023 5.8023 7.0960 7.0960 7.2097 7.2097 7.7291 7.7291 8.6706 8.6706 9.1336 9.1336 9.6952 9.6952 9.9318 9.9318 10.3609 10.3609 10.4237 10.4237 10.9536 10.9536 11.1625 11.1625 11.5239 11.5239 12.0453 12.0453 12.3053 12.3053 k = 0.4060 0.6843 0.0661 ( 3073 PWs) bands (ev): 0.5523 0.5523 1.1241 1.1241 1.2319 1.2319 1.5679 1.5679 4.3824 4.3824 5.9029 5.9029 7.0313 7.0313 7.2117 7.2117 7.7291 7.7291 8.6817 8.6817 9.1332 9.1332 9.6790 9.6790 9.9316 9.9316 10.3500 10.3500 10.4133 10.4133 10.8194 10.8194 11.1877 11.1877 11.4917 11.4917 11.9964 11.9964 12.3665 12.3665 k = 0.4020 0.6776 0.0793 ( 3075 PWs) bands (ev): 0.5009 0.5009 1.0641 1.0641 1.2243 1.2243 1.6708 1.6708 4.4460 4.4460 6.0046 6.0046 6.9551 6.9551 7.2143 7.2143 7.7385 7.7385 8.6928 8.6928 9.1321 9.1321 9.6605 9.6605 9.9302 9.9302 10.3382 10.3382 10.4030 10.4030 10.6800 10.6800 11.2121 11.2121 11.4636 11.4636 11.9511 11.9511 12.4361 12.4361 k = 0.3980 0.6708 0.0925 ( 3077 PWs) bands (ev): 0.4496 0.4496 1.0063 1.0063 1.2143 1.2143 1.7781 1.7781 4.5169 4.5169 6.1061 6.1061 6.8709 6.8709 7.2178 7.2178 7.7551 7.7551 8.7042 8.7042 9.1301 9.1301 9.6397 9.6397 9.9272 9.9272 10.3235 10.3235 10.3915 10.3915 10.5436 10.5436 11.2322 11.2322 11.4411 11.4411 11.9096 11.9096 12.5110 12.5110 k = 0.3940 0.6641 0.1057 ( 3074 PWs) bands (ev): 0.3992 0.3992 0.9506 0.9506 1.2022 1.2022 1.8888 1.8888 4.5946 4.5946 6.2053 6.2053 6.7828 6.7828 7.2221 7.2221 7.7771 7.7771 8.7157 8.7157 9.1273 9.1273 9.6167 9.6167 9.9225 9.9225 10.2955 10.2955 10.3713 10.3713 10.4316 10.4316 11.2438 11.2438 11.4277 11.4277 11.8719 11.8719 12.5896 12.5896 k = 0.3900 0.6573 0.1189 ( 3072 PWs) bands (ev): 0.3503 0.3503 0.8972 0.8972 1.1885 1.1885 2.0021 2.0021 4.6785 4.6785 6.2954 6.2954 6.6988 6.6988 7.2272 7.2272 7.8031 7.8031 8.7272 8.7272 9.1233 9.1233 9.5916 9.5916 9.9155 9.9155 10.2145 10.2145 10.3352 10.3352 10.3936 10.3936 11.2430 11.2430 11.4266 11.4266 11.8379 11.8379 12.6703 12.6703 k = 0.3860 0.6506 0.1321 ( 3074 PWs) bands (ev): 0.3032 0.3032 0.8461 0.8461 1.1736 1.1736 2.1174 2.1174 4.7681 4.7681 6.3544 6.3544 6.6419 6.6419 7.2332 7.2332 7.8321 7.8321 8.7386 8.7386 9.1180 9.1180 9.5647 9.5647 9.9046 9.9046 10.0969 10.0969 10.3155 10.3155 10.3839 10.3839 11.2297 11.2297 11.4376 11.4376 11.8077 11.8077 12.7521 12.7521 k = 0.3820 0.6439 0.1453 ( 3080 PWs) bands (ev): 0.2581 0.2581 0.7973 0.7973 1.1579 1.1579 2.2342 2.2342 4.8629 4.8629 6.3385 6.3385 6.6568 6.6568 7.2399 7.2399 7.8634 7.8634 8.7497 8.7497 9.1114 9.1114 9.5361 9.5361 9.8818 9.8818 9.9855 9.9855 10.3016 10.3016 10.3792 10.3792 11.2074 11.2074 11.4568 11.4568 11.7811 11.7811 12.8339 12.8339 k = 0.3780 0.6371 0.1586 ( 3078 PWs) bands (ev): 0.2153 0.2153 0.7509 0.7509 1.1418 1.1418 2.3521 2.3521 4.9624 4.9624 6.2591 6.2591 6.7328 6.7328 7.2477 7.2477 7.8964 7.8964 8.7607 8.7607 9.1033 9.1033 9.5061 9.5061 9.8137 9.8137 9.9213 9.9213 10.2892 10.2892 10.3773 10.3773 11.1800 11.1800 11.4804 11.4804 11.7582 11.7582 12.9148 12.9148 k = 0.3740 0.6304 0.1718 ( 3078 PWs) bands (ev): 0.1747 0.1747 0.7070 0.7070 1.1256 1.1256 2.4703 2.4703 5.0661 5.0661 6.1558 6.1558 6.8308 6.8308 7.2563 7.2563 7.9308 7.9308 8.7713 8.7713 9.0934 9.0934 9.4752 9.4752 9.7093 9.7093 9.8971 9.8971 10.2772 10.2772 10.3781 10.3781 11.1497 11.1497 11.5060 11.5060 11.7389 11.7389 12.9937 12.9937 k = 0.3700 0.6236 0.1850 ( 3082 PWs) bands (ev): 0.1366 0.1366 0.6655 0.6655 1.1095 1.1095 2.5882 2.5882 5.1735 5.1735 6.0440 6.0440 6.9362 6.9362 7.2658 7.2658 7.9660 7.9660 8.7813 8.7813 9.0814 9.0814 9.4437 9.4437 9.6029 9.6029 9.8794 9.8794 10.2654 10.2654 10.3814 10.3814 11.1178 11.1178 11.5323 11.5323 11.7231 11.7231 13.0692 13.0692 k = 0.3660 0.6169 0.1982 ( 3078 PWs) bands (ev): 0.1010 0.1010 0.6264 0.6264 1.0940 1.0940 2.7049 2.7049 5.2842 5.2842 5.9292 5.9292 7.0444 7.0444 7.2763 7.2763 8.0018 8.0018 8.7907 8.7907 9.0671 9.0671 9.4117 9.4117 9.5017 9.5017 9.8620 9.8620 10.2539 10.2539 10.3876 10.3876 11.0849 11.0849 11.5585 11.5585 11.7109 11.7109 13.1400 13.1400 k = 0.3620 0.6102 0.2114 ( 3078 PWs) bands (ev): 0.0679 0.0679 0.5899 0.5899 1.0792 1.0792 2.8193 2.8193 5.3976 5.3976 5.8144 5.8144 7.1533 7.1533 7.2880 7.2880 8.0378 8.0378 8.7993 8.7993 9.0500 9.0500 9.3775 9.3775 9.4097 9.4097 9.8431 9.8431 10.2425 10.2425 10.3967 10.3967 11.0516 11.0516 11.5842 11.5842 11.7023 11.7023 13.2043 13.2043 k = 0.3580 0.6034 0.2246 ( 3084 PWs) bands (ev): 0.0373 0.0373 0.5558 0.5558 1.0654 1.0654 2.9300 2.9300 5.5131 5.5131 5.7021 5.7021 7.2611 7.2611 7.3014 7.3014 8.0736 8.0736 8.8068 8.8068 9.0298 9.0298 9.3131 9.3131 9.3564 9.3564 9.8224 9.8224 10.2312 10.2312 10.4089 10.4089 11.0181 11.0181 11.6088 11.6088 11.6975 11.6975 13.2597 13.2597 k = 0.3540 0.5967 0.2378 ( 3090 PWs) bands (ev): 0.0094 0.0094 0.5243 0.5243 1.0527 1.0527 3.0350 3.0350 5.5912 5.5912 5.6341 5.6341 7.3125 7.3125 7.3712 7.3712 8.1087 8.1087 8.8129 8.8129 9.0063 9.0063 9.2344 9.2344 9.3268 9.3268 9.7997 9.7997 10.2201 10.2201 10.4244 10.4244 10.9847 10.9847 11.6314 11.6314 11.6976 11.6976 13.3035 13.3035 k = 0.3500 0.5899 0.2510 ( 3083 PWs) bands (ev): -0.0159 -0.0159 0.4952 0.4952 1.0415 1.0415 3.1321 3.1321 5.4935 5.4935 5.7509 5.7509 7.3276 7.3276 7.4767 7.4767 8.1427 8.1427 8.8177 8.8177 8.9792 8.9792 9.1622 9.1622 9.3010 9.3010 9.7748 9.7748 10.2091 10.2091 10.4436 10.4436 10.9515 10.9515 11.6502 11.6502 11.7043 11.7043 13.3321 13.3321 k = 0.3460 0.5832 0.2643 ( 3087 PWs) bands (ev): -0.0386 -0.0386 0.4686 0.4686 1.0317 1.0317 3.2179 3.2179 5.4051 5.4051 5.8707 5.8707 7.3433 7.3433 7.5802 7.5802 8.1749 8.1749 8.8205 8.8205 8.9484 8.9484 9.0980 9.0980 9.2784 9.2784 9.7476 9.7476 10.1983 10.1983 10.4665 10.4665 10.9184 10.9184 11.6638 11.6638 11.7191 11.7191 13.3417 13.3417 k = 0.3420 0.5764 0.2775 ( 3089 PWs) bands (ev): -0.0586 -0.0586 0.4445 0.4445 1.0236 1.0236 3.2886 3.2886 5.3321 5.3321 5.9911 5.9911 7.3602 7.3602 7.6809 7.6809 8.2047 8.2047 8.8211 8.8211 8.9143 8.9143 9.0423 9.0423 9.2590 9.2590 9.7181 9.7181 10.1876 10.1876 10.4934 10.4934 10.8855 10.8855 11.6737 11.6737 11.7406 11.7406 13.3289 13.3289 k = 0.3380 0.5697 0.2907 ( 3088 PWs) bands (ev): -0.0759 -0.0759 0.4229 0.4229 1.0174 1.0174 3.3402 3.3402 5.2791 5.2791 6.1114 6.1114 7.3782 7.3782 7.7779 7.7779 8.2312 8.2312 8.8191 8.8191 8.8773 8.8773 8.9954 8.9954 9.2431 9.2431 9.6863 9.6863 10.1771 10.1771 10.5247 10.5247 10.8526 10.8526 11.6827 11.6827 11.7663 11.7663 13.2927 13.2927 k = 0.3340 0.5630 0.3039 ( 3088 PWs) bands (ev): -0.0905 -0.0905 0.4036 0.4036 1.0130 1.0130 3.3684 3.3684 5.2505 5.2505 6.2311 6.2311 7.3974 7.3974 7.8708 7.8708 8.2538 8.2538 8.8127 8.8127 8.8393 8.8393 8.9576 8.9576 9.2305 9.2305 9.6523 9.6523 10.1665 10.1665 10.5605 10.5605 10.8198 10.8198 11.6924 11.6924 11.7951 11.7951 13.2353 13.2353 k = 0.3300 0.5562 0.3171 ( 3087 PWs) bands (ev): -0.1025 -0.1025 0.3868 0.3868 1.0106 1.0106 3.3707 3.3707 5.2492 5.2492 6.3497 6.3497 7.4180 7.4180 7.9588 7.9588 8.2721 8.2721 8.7879 8.7879 8.8145 8.8145 8.9288 8.9288 9.2212 9.2212 9.6163 9.6163 10.1560 10.1560 10.6009 10.6009 10.7867 10.7867 11.7034 11.7034 11.8267 11.8267 13.1616 13.1616 k = 0.3260 0.5495 0.3303 ( 3083 PWs) bands (ev): -0.1117 -0.1117 0.3724 0.3724 1.0103 1.0103 3.3464 3.3464 5.2761 5.2761 6.4665 6.4665 7.4400 7.4400 8.0411 8.0411 8.2861 8.2861 8.7452 8.7452 8.8030 8.8030 8.9088 8.9088 9.2149 9.2149 9.5785 9.5785 10.1454 10.1454 10.6462 10.6462 10.7530 10.7530 11.7159 11.7159 11.8610 11.8610 13.0777 13.0777 k = 0.3220 0.5427 0.3435 ( 3081 PWs) bands (ev): -0.1182 -0.1182 0.3602 0.3602 1.0122 1.0122 3.2973 3.2973 5.3294 5.3294 6.5808 6.5808 7.4635 7.4635 8.1159 8.1159 8.2969 8.2969 8.6989 8.6989 8.7908 8.7908 8.8966 8.8966 9.2115 9.2115 9.5392 9.5392 10.1347 10.1347 10.6952 10.6952 10.7197 10.7197 11.7301 11.7301 11.8984 11.8984 12.9890 12.9890 k = 0.3180 0.5360 0.3568 ( 3083 PWs) bands (ev): -0.1220 -0.1220 0.3502 0.3502 1.0164 1.0164 3.2270 3.2270 5.4060 5.4060 6.6921 6.6921 7.4886 7.4886 8.1804 8.1804 8.3077 8.3077 8.6508 8.6508 8.7766 8.7766 8.8908 8.8908 9.2107 9.2107 9.4990 9.4990 10.1240 10.1240 10.6808 10.6808 10.7536 10.7536 11.7457 11.7457 11.9385 11.9385 12.9002 12.9002 k = 0.3140 0.5293 0.3700 ( 3085 PWs) bands (ev): -0.1231 -0.1231 0.3424 0.3424 1.0228 1.0228 3.1397 3.1397 5.5017 5.5017 6.7995 6.7995 7.5156 7.5156 8.2268 8.2268 8.3267 8.3267 8.6015 8.6015 8.7603 8.7603 8.8894 8.8894 9.2122 9.2122 9.4586 9.4586 10.1132 10.1132 10.6430 10.6430 10.8143 10.8143 11.7630 11.7630 11.9809 11.9809 12.8155 12.8155 k = 0.3100 0.5225 0.3832 ( 3083 PWs) bands (ev): -0.1214 -0.1214 0.3366 0.3366 1.0316 1.0316 3.0394 3.0394 5.6126 5.6126 6.9023 6.9023 7.5447 7.5447 8.2484 8.2484 8.3610 8.3610 8.5515 8.5515 8.7421 8.7421 8.8904 8.8904 9.2156 9.2156 9.4193 9.4193 10.1024 10.1024 10.6026 10.6026 10.8805 10.8805 11.7820 11.7820 12.0241 12.0241 12.7391 12.7391 k = 0.3060 0.5158 0.3964 ( 3085 PWs) bands (ev): -0.1170 -0.1170 0.3327 0.3327 1.0427 1.0427 2.9296 2.9296 5.7354 5.7354 6.9996 6.9996 7.5761 7.5761 8.2536 8.2536 8.4025 8.4025 8.5012 8.5012 8.7221 8.7221 8.8913 8.8913 9.2205 9.2205 9.3826 9.3826 10.0915 10.0915 10.5594 10.5594 10.9522 10.9522 11.8025 11.8025 12.0648 12.0648 12.6759 12.6759 k = 0.3020 0.5090 0.4096 ( 3085 PWs) bands (ev): -0.1099 -0.1099 0.3305 0.3305 1.0563 1.0563 2.8131 2.8131 5.8672 5.8672 7.0906 7.0906 7.6099 7.6099 8.2524 8.2524 8.4383 8.4383 8.4538 8.4538 8.7011 8.7011 8.8896 8.8896 9.2269 9.2269 9.3507 9.3507 10.0806 10.0806 10.5132 10.5132 11.0290 11.0290 11.8246 11.8246 12.0977 12.0977 12.6329 12.6329 k = 0.2980 0.5023 0.4228 ( 3093 PWs) bands (ev): -0.1001 -0.1001 0.3298 0.3298 1.0723 1.0723 2.6923 2.6923 6.0058 6.0058 7.1744 7.1744 7.6465 7.6465 8.2491 8.2491 8.3985 8.3985 8.4748 8.4748 8.6790 8.6790 8.8830 8.8830 9.2343 9.2343 9.3259 9.3259 10.0697 10.0697 10.4641 10.4641 11.1107 11.1107 11.8484 11.8484 12.1157 12.1157 12.6177 12.6177 k = 0.2940 0.4955 0.4360 ( 3093 PWs) bands (ev): -0.0876 -0.0876 0.3304 0.3304 1.0908 1.0908 2.5690 2.5690 6.1494 6.1494 7.2503 7.2503 7.6856 7.6856 8.2454 8.2454 8.3486 8.3486 8.4970 8.4970 8.6567 8.6567 8.8699 8.8699 9.2427 9.2427 9.3102 9.3102 10.0588 10.0588 10.4122 10.4122 11.1969 11.1969 11.8741 11.8741 12.1144 12.1144 12.6353 12.6353 k = 0.2900 0.4888 0.4492 ( 3091 PWs) bands (ev): -0.0723 -0.0723 0.3319 0.3319 1.1118 1.1118 2.4448 2.4448 6.2965 6.2965 7.3178 7.3178 7.7270 7.7270 8.2419 8.2419 8.2996 8.2996 8.5082 8.5082 8.6346 8.6346 8.8502 8.8502 9.2524 9.2524 9.3043 9.3043 10.0480 10.0480 10.3578 10.3578 11.2867 11.2867 11.9018 11.9018 12.0962 12.0962 12.6831 12.6831 k = 0.2860 0.4821 0.4625 ( 3093 PWs) bands (ev): -0.0543 -0.0543 0.3339 0.3339 1.1352 1.1352 2.3211 2.3211 6.4455 6.4455 7.3769 7.3769 7.7698 7.7698 8.2356 8.2356 8.2556 8.2556 8.5068 8.5068 8.6131 8.6131 8.8252 8.8252 9.2641 9.2641 9.3070 9.3070 10.0372 10.0372 10.3016 10.3016 11.3791 11.3791 11.9319 11.9319 12.0681 12.0681 12.7539 12.7539 k = 0.2820 0.4753 0.4757 ( 3094 PWs) bands (ev): -0.0336 -0.0336 0.3359 0.3359 1.1612 1.1612 2.1991 2.1991 6.5952 6.5952 7.4277 7.4277 7.8125 7.8125 8.2006 8.2006 8.2433 8.2433 8.4923 8.4923 8.5930 8.5930 8.7971 8.7971 9.2778 9.2778 9.3167 9.3167 10.0267 10.0267 10.2444 10.2444 11.4725 11.4725 11.9646 11.9646 12.0367 12.0367 12.8406 12.8406 k = 0.2780 0.4686 0.4889 ( 3092 PWs) bands (ev): -0.0102 -0.0102 0.3371 0.3371 1.1897 1.1897 2.0801 2.0801 6.7441 6.7441 7.4706 7.4706 7.8535 7.8535 8.1574 8.1574 8.2431 8.2431 8.4652 8.4652 8.5747 8.5747 8.7678 8.7678 9.2927 9.2927 9.3317 9.3317 10.0163 10.0163 10.1874 10.1874 11.5646 11.5646 11.9923 11.9923 12.0147 12.0147 12.9368 12.9368 k = 0.2740 0.4618 0.5021 ( 3082 PWs) bands (ev): 0.0159 0.0159 0.3368 0.3368 1.2206 1.2206 1.9654 1.9654 6.8906 6.8906 7.5057 7.5057 7.8907 7.8907 8.1170 8.1170 8.2447 8.2447 8.4277 8.4277 8.5593 8.5593 8.7384 8.7384 9.3079 9.3079 9.3505 9.3505 10.0063 10.0063 10.1323 10.1323 11.6523 11.6523 11.9722 11.9722 12.0491 12.0491 12.9312 12.9312 k = 0.2700 0.4551 0.5153 ( 3082 PWs) bands (ev): 0.0447 0.0447 0.3339 0.3339 1.2541 1.2541 1.8565 1.8565 7.0326 7.0326 7.5327 7.5327 7.9222 7.9222 8.0813 8.0813 8.2473 8.2473 8.3827 8.3827 8.5479 8.5479 8.7087 8.7087 9.3229 9.3229 9.3706 9.3706 9.9965 9.9965 10.0808 10.0808 11.7317 11.7317 11.9480 11.9480 12.0989 12.0989 12.8274 12.8274 k = 0.2660 0.4484 0.5285 ( 3080 PWs) bands (ev): 0.0762 0.0762 0.3270 0.3270 1.2900 1.2900 1.7550 1.7550 7.1674 7.1674 7.5510 7.5510 7.9463 7.9463 8.0521 8.0521 8.2501 8.2501 8.3346 8.3346 8.5414 8.5414 8.6786 8.6786 9.3379 9.3379 9.3894 9.3894 9.9871 9.9871 10.0351 10.0351 11.7987 11.7987 11.9284 11.9284 12.1574 12.1574 12.7275 12.7275 k = 0.2620 0.4416 0.5417 ( 3082 PWs) bands (ev): 0.1104 0.1104 0.3146 0.3146 1.3284 1.3284 1.6627 1.6627 7.2910 7.2910 7.5595 7.5595 7.9623 7.9623 8.0307 8.0307 8.2517 8.2517 8.2885 8.2885 8.5404 8.5404 8.6483 8.6483 9.3529 9.3529 9.4038 9.4038 9.9778 9.9778 9.9982 9.9982 11.8506 11.8506 11.9145 11.9145 12.2228 12.2228 12.6338 12.6338 k = 0.2580 0.4349 0.5549 ( 3086 PWs) bands (ev): 0.1473 0.1473 0.2951 0.2951 1.3693 1.3693 1.5814 1.5814 7.3971 7.3971 7.5574 7.5574 7.9721 7.9721 8.0162 8.0162 8.2475 8.2475 8.2543 8.2543 8.5454 8.5454 8.6188 8.6188 9.3681 9.3681 9.4110 9.4110 9.9669 9.9669 9.9745 9.9745 11.8856 11.8856 11.9074 11.9074 12.2911 12.2911 12.5486 12.5486 k = 0.2540 0.4281 0.5682 ( 3085 PWs) bands (ev): 0.1868 0.1868 0.2669 0.2669 1.4125 1.4125 1.5130 1.5130 7.4775 7.4775 7.5448 7.5448 7.9805 7.9805 8.0046 8.0046 8.2291 8.2291 8.2463 8.2463 8.5558 8.5558 8.5922 8.5922 9.3835 9.3835 9.4091 9.4091 9.9561 9.9561 9.9643 9.9643 11.9006 11.9006 11.9100 11.9100 12.3567 12.3567 12.4746 12.4746 k = 0.2500 0.4214 0.5814 ( 3084 PWs) bands (ev): 0.2284 0.2284 0.2293 0.2293 1.4582 1.4582 1.4588 1.4588 7.5229 7.5229 7.5229 7.5229 7.9916 7.9916 7.9924 7.9924 8.2327 8.2327 8.2335 8.2335 8.5706 8.5706 8.5714 8.5714 9.3978 9.3978 9.3992 9.3992 9.9563 9.9563 9.9574 9.9574 11.9083 11.9083 11.9084 11.9084 12.4140 12.4140 12.4148 12.4148 k = 0.2500 0.4214 0.5814 ( 3084 PWs) bands (ev): 0.2284 0.2284 0.2293 0.2293 1.4582 1.4582 1.4588 1.4588 7.5229 7.5229 7.5229 7.5229 7.9916 7.9916 7.9924 7.9924 8.2327 8.2327 8.2335 8.2335 8.5706 8.5706 8.5714 8.5714 9.3978 9.3978 9.3992 9.3992 9.9563 9.9563 9.9574 9.9574 11.9083 11.9083 11.9084 11.9084 12.4140 12.4140 12.4148 12.4148 k = 0.2407 0.4269 0.5706 ( 3084 PWs) bands (ev): 0.2253 0.2253 0.2262 0.2262 1.4635 1.4635 1.4641 1.4641 7.5074 7.5074 7.5083 7.5083 7.9910 7.9910 7.9940 7.9940 8.2377 8.2377 8.2413 8.2413 8.5734 8.5734 8.5769 8.5769 9.3930 9.3930 9.3987 9.3987 9.9587 9.9587 9.9631 9.9631 11.8996 11.8996 11.9088 11.9088 12.4127 12.4127 12.4179 12.4179 k = 0.2315 0.4324 0.5598 ( 3086 PWs) bands (ev): 0.2163 0.2163 0.2172 0.2172 1.4792 1.4792 1.4799 1.4799 7.4645 7.4645 7.4660 7.4660 7.9904 7.9904 7.9953 7.9953 8.2536 8.2536 8.2610 8.2610 8.5843 8.5843 8.5909 8.5909 9.3830 9.3830 9.3938 9.3938 9.9687 9.9687 9.9769 9.9769 11.8832 11.8832 11.9009 11.9009 12.4134 12.4134 12.4231 12.4231 k = 0.2222 0.4379 0.5491 ( 3084 PWs) bands (ev): 0.2018 0.2018 0.2027 0.2027 1.5049 1.5049 1.5057 1.5057 7.4003 7.4003 7.4016 7.4016 7.9883 7.9883 7.9939 7.9939 8.2773 8.2773 8.2884 8.2884 8.6037 8.6037 8.6127 8.6127 9.3691 9.3691 9.3845 9.3845 9.9859 9.9859 9.9974 9.9974 11.8599 11.8599 11.8849 11.8849 12.4164 12.4164 12.4295 12.4295 k = 0.2130 0.4434 0.5383 ( 3082 PWs) bands (ev): 0.1825 0.1825 0.1834 0.1834 1.5397 1.5397 1.5406 1.5406 7.3204 7.3204 7.3212 7.3212 7.9836 7.9836 7.9892 7.9892 8.3046 8.3046 8.3189 8.3189 8.6313 8.6313 8.6417 8.6417 9.3526 9.3526 9.3720 9.3720 10.0091 10.0091 10.0232 10.0232 11.8310 11.8310 11.8617 11.8617 12.4217 12.4217 12.4370 12.4370 k = 0.2037 0.4488 0.5275 ( 3084 PWs) bands (ev): 0.1594 0.1594 0.1603 0.1603 1.5828 1.5828 1.5839 1.5839 7.2289 7.2289 7.2291 7.2291 7.9761 7.9761 7.9814 7.9814 8.3326 8.3326 8.3491 8.3491 8.6662 8.6662 8.6768 8.6768 9.3346 9.3346 9.3577 9.3577 10.0368 10.0368 10.0529 10.0529 11.7975 11.7975 11.8325 11.8325 12.4293 12.4293 12.4454 12.4454 k = 0.1944 0.4543 0.5168 ( 3086 PWs) bands (ev): 0.1332 0.1332 0.1342 0.1342 1.6333 1.6333 1.6344 1.6344 7.1285 7.1285 7.1291 7.1291 7.9663 7.9663 7.9712 7.9712 8.3594 8.3594 8.3770 8.3770 8.7067 8.7067 8.7162 8.7162 9.3166 9.3166 9.3429 9.3429 10.0678 10.0678 10.0852 10.0852 11.7606 11.7606 11.7984 11.7984 12.4389 12.4389 12.4548 12.4548 k = 0.1852 0.4598 0.5060 ( 3088 PWs) bands (ev): 0.1049 0.1049 0.1059 0.1059 1.6902 1.6902 1.6914 1.6914 7.0217 7.0217 7.0229 7.0229 7.9546 7.9546 7.9590 7.9590 8.3844 8.3844 8.4024 8.4024 8.7506 8.7506 8.7579 8.7579 9.2996 9.2996 9.3290 9.3290 10.1006 10.1006 10.1189 10.1189 11.7214 11.7214 11.7608 11.7608 12.4504 12.4504 12.4651 12.4651 k = 0.1759 0.4653 0.4952 ( 3090 PWs) bands (ev): 0.0752 0.0752 0.0761 0.0761 1.7526 1.7526 1.7539 1.7539 6.9101 6.9101 6.9119 6.9119 7.9415 7.9415 7.9456 7.9456 8.4075 8.4075 8.4254 8.4254 8.7954 8.7954 8.7996 8.7996 9.2849 9.2849 9.3171 9.3171 10.1342 10.1342 10.1531 10.1531 11.6808 11.6808 11.7210 11.7210 12.4635 12.4635 12.4764 12.4764 k = 0.1667 0.4708 0.4845 ( 3084 PWs) bands (ev): 0.0447 0.0447 0.0456 0.0456 1.8198 1.8198 1.8212 1.8212 6.7951 6.7951 6.7973 6.7973 7.9275 7.9275 7.9312 7.9312 8.4291 8.4291 8.4464 8.4464 8.8385 8.8385 8.8395 8.8395 9.2740 9.2740 9.3089 9.3089 10.1676 10.1676 10.1867 10.1867 11.6399 11.6399 11.6800 11.6800 12.4781 12.4781 12.4888 12.4888 k = 0.1574 0.4763 0.4737 ( 3084 PWs) bands (ev): 0.0140 0.0140 0.0149 0.0149 1.8911 1.8911 1.8926 1.8926 6.6776 6.6776 6.6802 6.6802 7.9130 7.9130 7.9163 7.9163 8.4493 8.4493 8.4660 8.4660 8.8749 8.8749 8.8776 8.8776 9.2684 9.2684 9.3057 9.3057 10.1998 10.1998 10.2189 10.2189 11.5994 11.5994 11.6387 11.6387 12.4940 12.4940 12.5022 12.5022 k = 0.1481 0.4818 0.4629 ( 3080 PWs) bands (ev): -0.0164 -0.0164 -0.0155 -0.0155 1.9658 1.9658 1.9673 1.9673 6.5584 6.5584 6.5612 6.5612 7.8981 7.8981 7.9012 7.9012 8.4684 8.4684 8.4843 8.4843 8.9045 8.9045 8.9101 8.9101 9.2701 9.2701 9.3090 9.3090 10.2301 10.2301 10.2489 10.2489 11.5600 11.5600 11.5981 11.5981 12.5111 12.5111 12.5166 12.5166 k = 0.1389 0.4873 0.4522 ( 3084 PWs) bands (ev): -0.0462 -0.0462 -0.0453 -0.0453 2.0433 2.0433 2.0449 2.0449 6.4383 6.4383 6.4413 6.4413 7.8833 7.8833 7.8860 7.8860 8.4865 8.4865 8.5018 8.5018 8.9267 8.9267 8.9341 8.9341 9.2803 9.2803 9.3195 9.3195 10.2578 10.2578 10.2761 10.2761 11.5223 11.5223 11.5588 11.5588 12.5291 12.5291 12.5320 12.5320 k = 0.1296 0.4928 0.4414 ( 3084 PWs) bands (ev): -0.0750 -0.0750 -0.0742 -0.0742 2.1231 2.1231 2.1247 2.1247 6.3180 6.3180 6.3212 6.3212 7.8686 7.8686 7.8711 7.8711 8.5038 8.5038 8.5183 8.5183 8.9413 8.9413 8.9490 8.9490 9.2996 9.2996 9.3376 9.3376 10.2822 10.2822 10.2998 10.2998 11.4869 11.4869 11.5214 11.5214 12.5478 12.5478 12.5482 12.5482 k = 0.1204 0.4983 0.4306 ( 3082 PWs) bands (ev): -0.1026 -0.1026 -0.1018 -0.1018 2.2044 2.2044 2.2061 2.2061 6.1982 6.1982 6.2015 6.2015 7.8543 7.8543 7.8565 7.8565 8.5203 8.5203 8.5341 8.5341 8.9488 8.9488 8.9557 8.9557 9.3267 9.3267 9.3624 9.3624 10.3029 10.3029 10.3197 10.3197 11.4541 11.4541 11.4864 11.4864 12.5650 12.5650 12.5670 12.5670 k = 0.1111 0.5038 0.4199 ( 3076 PWs) bands (ev): -0.1288 -0.1288 -0.1280 -0.1280 2.2868 2.2868 2.2885 2.2885 6.0798 6.0798 6.0831 6.0831 7.8405 7.8405 7.8425 7.8425 8.5361 8.5361 8.5492 8.5492 8.9505 8.9505 8.9561 8.9561 9.3597 9.3597 9.3924 9.3924 10.3196 10.3196 10.3354 10.3354 11.4244 11.4244 11.4543 11.4543 12.5822 12.5822 12.5863 12.5863 k = 0.1019 0.5093 0.4091 ( 3076 PWs) bands (ev): -0.1534 -0.1534 -0.1526 -0.1526 2.3695 2.3695 2.3713 2.3713 5.9634 5.9634 5.9667 5.9667 7.8274 7.8274 7.8292 7.8292 8.5512 8.5512 8.5637 8.5637 8.9480 8.9480 8.9520 8.9520 9.3964 9.3964 9.4258 9.4258 10.3320 10.3320 10.3467 10.3467 11.3980 11.3980 11.4252 11.4252 12.5995 12.5995 12.6053 12.6053 k = 0.0926 0.5148 0.3983 ( 3076 PWs) bands (ev): -0.1762 -0.1762 -0.1754 -0.1754 2.4519 2.4519 2.4536 2.4536 5.8499 5.8499 5.8532 5.8532 7.8151 7.8151 7.8167 7.8167 8.5657 8.5657 8.5774 8.5774 8.9426 8.9426 8.9451 8.9451 9.4350 9.4350 9.4611 9.4611 10.3401 10.3401 10.3535 10.3535 11.3749 11.3749 11.3994 11.3994 12.6165 12.6165 12.6236 12.6236 k = 0.0833 0.5203 0.3876 ( 3074 PWs) bands (ev): -0.1971 -0.1971 -0.1964 -0.1964 2.5330 2.5330 2.5347 2.5347 5.7404 5.7404 5.7435 5.7435 7.8036 7.8036 7.8051 7.8051 8.5793 8.5793 8.5903 8.5903 8.9354 8.9354 8.9367 8.9367 9.4742 9.4742 9.4972 9.4972 10.3442 10.3442 10.3562 10.3562 11.3551 11.3551 11.3768 11.3768 12.6330 12.6330 12.6410 12.6410 k = 0.0741 0.5258 0.3768 ( 3074 PWs) bands (ev): -0.2161 -0.2161 -0.2154 -0.2154 2.6118 2.6118 2.6135 2.6135 5.6358 5.6358 5.6387 5.6387 7.7932 7.7932 7.7944 7.7944 8.5922 8.5922 8.6024 8.6024 8.9269 8.9269 8.9278 8.9278 9.5127 9.5127 9.5328 9.5328 10.3444 10.3444 10.3551 10.3551 11.3386 11.3386 11.3576 11.3576 12.6487 12.6487 12.6571 12.6571 k = 0.0648 0.5313 0.3661 ( 3080 PWs) bands (ev): -0.2330 -0.2330 -0.2323 -0.2323 2.6873 2.6873 2.6889 2.6889 5.5374 5.5374 5.5402 5.5402 7.7838 7.7838 7.7849 7.7849 8.6042 8.6042 8.6135 8.6135 8.9178 8.9178 8.9190 8.9190 9.5497 9.5497 9.5671 9.5671 10.3413 10.3413 10.3507 10.3507 11.3251 11.3251 11.3413 11.3413 12.6632 12.6632 12.6716 12.6716 k = 0.0556 0.5367 0.3553 ( 3078 PWs) bands (ev): -0.2477 -0.2477 -0.2471 -0.2471 2.7581 2.7581 2.7596 2.7596 5.4467 5.4467 5.4492 5.4492 7.7755 7.7755 7.7764 7.7764 8.6153 8.6153 8.6236 8.6236 8.9088 8.9088 8.9104 8.9104 9.5844 9.5844 9.5993 9.5993 10.3358 10.3358 10.3438 10.3438 11.3143 11.3143 11.3279 11.3279 12.6764 12.6764 12.6844 12.6844 k = 0.0463 0.5422 0.3445 ( 3086 PWs) bands (ev): -0.2603 -0.2603 -0.2596 -0.2596 2.8226 2.8226 2.8240 2.8240 5.3653 5.3653 5.3674 5.3674 7.7684 7.7684 7.7692 7.7692 8.6253 8.6253 8.6325 8.6325 8.9005 8.9005 8.9023 8.9023 9.6161 9.6161 9.6285 9.6285 10.3285 10.3285 10.3352 10.3352 11.3060 11.3060 11.3171 11.3171 12.6879 12.6879 12.6951 12.6951 k = 0.0370 0.5477 0.3338 ( 3082 PWs) bands (ev): -0.2706 -0.2706 -0.2700 -0.2700 2.8792 2.8792 2.8803 2.8803 5.2949 5.2949 5.2967 5.2967 7.7626 7.7626 7.7632 7.7632 8.6340 8.6340 8.6400 8.6400 8.8933 8.8933 8.8951 8.8951 9.6440 9.6440 9.6540 9.6540 10.3206 10.3206 10.3260 10.3260 11.2999 11.2999 11.3086 11.3086 12.6977 12.6977 12.7038 12.7038 k = 0.0278 0.5532 0.3230 ( 3084 PWs) bands (ev): -0.2787 -0.2787 -0.2781 -0.2781 2.9258 2.9258 2.9267 2.9267 5.2375 5.2375 5.2389 5.2389 7.7580 7.7580 7.7585 7.7585 8.6412 8.6412 8.6459 8.6459 8.8873 8.8873 8.8890 8.8890 9.6673 9.6673 9.6748 9.6748 10.3131 10.3131 10.3172 10.3172 11.2956 11.2956 11.3020 11.3020 12.7056 12.7056 12.7104 12.7104 k = 0.0185 0.5587 0.3122 ( 3082 PWs) bands (ev): -0.2845 -0.2845 -0.2839 -0.2839 2.9609 2.9609 2.9615 2.9615 5.1949 5.1949 5.1959 5.1959 7.7548 7.7548 7.7551 7.7551 8.6469 8.6469 8.6501 8.6501 8.8830 8.8830 8.8843 8.8843 9.6850 9.6850 9.6900 9.6900 10.3070 10.3070 10.3097 10.3097 11.2931 11.2931 11.2973 11.2973 12.7116 12.7116 12.7149 12.7149 k = 0.0093 0.5642 0.3015 ( 3092 PWs) bands (ev): -0.2880 -0.2880 -0.2874 -0.2874 2.9827 2.9827 2.9830 2.9830 5.1687 5.1687 5.1692 5.1692 7.7528 7.7528 7.7529 7.7529 8.6506 8.6506 8.6524 8.6524 8.8804 8.8804 8.8813 8.8813 9.6964 9.6964 9.6989 9.6989 10.3032 10.3032 10.3046 10.3046 11.2920 11.2920 11.2941 11.2941 12.7155 12.7155 12.7172 12.7172 k = 0.0000 0.5697 0.2907 ( 3096 PWs) bands (ev): -0.2892 -0.2892 -0.2885 -0.2885 2.9901 2.9901 2.9902 2.9902 5.1600 5.1600 5.1601 5.1601 7.7522 7.7522 7.7522 7.7522 8.6522 8.6522 8.6527 8.6527 8.8795 8.8795 8.8802 8.8802 9.7010 9.7010 9.7012 9.7012 10.3023 10.3023 10.3024 10.3024 11.2922 11.2922 11.2924 11.2924 12.7173 12.7173 12.7175 12.7175 k = 0.0000 0.5697 0.2907 ( 3096 PWs) bands (ev): -0.2892 -0.2892 -0.2885 -0.2885 2.9901 2.9901 2.9902 2.9902 5.1600 5.1600 5.1601 5.1601 7.7522 7.7522 7.7522 7.7522 8.6522 8.6522 8.6527 8.6527 8.8795 8.8795 8.8802 8.8802 9.7010 9.7010 9.7012 9.7012 10.3023 10.3023 10.3024 10.3024 11.2922 11.2922 11.2924 11.2924 12.7173 12.7173 12.7175 12.7175 k =-0.0122 0.5655 0.2990 ( 3090 PWs) bands (ev): -0.2914 -0.2914 -0.2837 -0.2837 2.9319 2.9319 3.0427 3.0427 5.0826 5.0826 5.2462 5.2462 7.6701 7.6701 7.8270 7.8270 8.6197 8.6197 8.6810 8.6810 8.8757 8.8757 8.8867 8.8867 9.6957 9.6957 9.7067 9.7067 10.2857 10.2857 10.3203 10.3203 11.1995 11.1995 11.3811 11.3811 12.6574 12.6574 12.7768 12.7768 k =-0.0243 0.5612 0.3073 ( 3092 PWs) bands (ev): -0.2912 -0.2912 -0.2758 -0.2758 2.8694 2.8694 3.0880 3.0880 5.0154 5.0154 5.3395 5.3395 7.5811 7.5811 7.8944 7.8944 8.5841 8.5841 8.7030 8.7030 8.8760 8.8760 8.8949 8.8949 9.6904 9.6904 9.7127 9.7127 10.2702 10.2702 10.3394 10.3394 11.1067 11.1067 11.4599 11.4599 12.6068 12.6068 12.8273 12.8273 k =-0.0365 0.5570 0.3156 ( 3084 PWs) bands (ev): -0.2884 -0.2884 -0.2652 -0.2652 2.8037 2.8037 3.1242 3.1242 4.9605 4.9605 5.4385 5.4385 7.4854 7.4854 7.9543 7.9543 8.5466 8.5466 8.7164 8.7164 8.8825 8.8825 8.9040 8.9040 9.6851 9.6851 9.7190 9.7190 10.2560 10.2560 10.3598 10.3598 11.0166 11.0166 11.5209 11.5209 12.5769 12.5769 12.8630 12.8630 k =-0.0487 0.5528 0.3239 ( 3082 PWs) bands (ev): -0.2829 -0.2829 -0.2519 -0.2519 2.7359 2.7359 3.1495 3.1495 4.9195 4.9195 5.5420 5.5420 7.3837 7.3837 8.0068 8.0068 8.5076 8.5076 8.7202 8.7202 8.8953 8.8953 8.9135 8.9135 9.6800 9.6800 9.7259 9.7259 10.2432 10.2432 10.3812 10.3812 10.9308 10.9308 11.5562 11.5562 12.5780 12.5780 12.8810 12.8810 k =-0.0609 0.5485 0.3322 ( 3080 PWs) bands (ev): -0.2749 -0.2749 -0.2359 -0.2359 2.6667 2.6667 3.1627 3.1627 4.8938 4.8938 5.6489 5.6489 7.2766 7.2766 8.0520 8.0520 8.4678 8.4678 8.7153 8.7153 8.9108 8.9108 8.9254 8.9254 9.6750 9.6750 9.7334 9.7334 10.2317 10.2317 10.4036 10.4036 10.8505 10.8505 11.5622 11.5622 12.6152 12.6152 12.8813 12.8813 k =-0.0730 0.5443 0.3405 ( 3083 PWs) bands (ev): -0.2643 -0.2643 -0.2172 -0.2172 2.5968 2.5968 3.1626 3.1626 4.8844 4.8844 5.7581 5.7581 7.1646 7.1646 8.0900 8.0900 8.4272 8.4272 8.7038 8.7038 8.9220 8.9220 8.9438 8.9438 9.6705 9.6705 9.7415 9.7415 10.2215 10.2215 10.4269 10.4269 10.7762 10.7762 11.5422 11.5422 12.6856 12.6856 12.8662 12.8662 k =-0.0852 0.5400 0.3488 ( 3085 PWs) bands (ev): -0.2511 -0.2511 -0.1957 -0.1957 2.5267 2.5267 3.1491 3.1491 4.8913 4.8913 5.8686 5.8686 7.0486 7.0486 8.1209 8.1209 8.3862 8.3862 8.6874 8.6874 8.9290 8.9290 8.9665 8.9665 9.6665 9.6665 9.7503 9.7503 10.2126 10.2126 10.4507 10.4507 10.7088 10.7088 11.5043 11.5043 12.7803 12.7803 12.8390 12.8390 k =-0.0974 0.5358 0.3571 ( 3089 PWs) bands (ev): -0.2355 -0.2355 -0.1715 -0.1715 2.4569 2.4569 3.1229 3.1229 4.9137 4.9137 5.9794 5.9794 6.9294 6.9294 8.1443 8.1443 8.3450 8.3450 8.6676 8.6676 8.9337 8.9337 8.9901 8.9901 9.6635 9.6635 9.7599 9.7599 10.2050 10.2050 10.4739 10.4739 10.6494 10.6494 11.4570 11.4570 12.8011 12.8011 12.8895 12.8895 k =-0.1095 0.5316 0.3654 ( 3084 PWs) bands (ev): -0.2173 -0.2173 -0.1446 -0.1446 2.3876 2.3876 3.0850 3.0850 4.9502 4.9502 6.0894 6.0894 6.8081 6.8081 8.1589 8.1589 8.3038 8.3038 8.6465 8.6465 8.9367 8.9367 9.0133 9.0133 9.6619 9.6619 9.7702 9.7702 10.1989 10.1989 10.4927 10.4927 10.6020 10.6020 11.4069 11.4069 12.7573 12.7573 12.9992 12.9992 k =-0.1217 0.5273 0.3737 ( 3084 PWs) bands (ev): -0.1967 -0.1967 -0.1149 -0.1149 2.3192 2.3192 3.0370 3.0370 4.9986 4.9986 6.1975 6.1975 6.6856 6.6856 8.1630 8.1630 8.2626 8.2626 8.6270 8.6270 8.9377 8.9377 9.0356 9.0356 9.6622 9.6622 9.7812 9.7812 10.1941 10.1941 10.4933 10.4933 10.5802 10.5802 11.3587 11.3587 12.7082 12.7082 13.0975 13.0975 k =-0.1339 0.5231 0.3820 ( 3081 PWs) bands (ev): -0.1737 -0.1737 -0.0825 -0.0825 2.2518 2.2518 2.9808 2.9808 5.0568 5.0568 6.3019 6.3019 6.5637 6.5637 8.1532 8.1532 8.2215 8.2215 8.6133 8.6133 8.9370 8.9370 9.0566 9.0566 9.6645 9.6645 9.7928 9.7928 10.1908 10.1908 10.4678 10.4678 10.5917 10.5917 11.3151 11.3151 12.6554 12.6554 13.1702 13.1702 k =-0.1461 0.5189 0.3904 ( 3082 PWs) bands (ev): -0.1484 -0.1484 -0.0474 -0.0474 2.1858 2.1858 2.9179 2.9179 5.1221 5.1221 6.3926 6.3926 6.4528 6.4528 8.1268 8.1268 8.1806 8.1806 8.6097 8.6097 8.9343 8.9343 9.0764 9.0764 9.6693 9.6693 9.8051 9.8051 10.1888 10.1888 10.4349 10.4349 10.6176 10.6176 11.2777 11.2777 12.6001 12.6001 13.2077 13.2077 k =-0.1582 0.5146 0.3987 ( 3080 PWs) bands (ev): -0.1208 -0.1208 -0.0095 -0.0095 2.1212 2.1212 2.8498 2.8498 5.1915 5.1915 6.3181 6.3181 6.5053 6.5053 8.0823 8.0823 8.1398 8.1398 8.6193 8.6193 8.9299 8.9299 9.0950 9.0950 9.6767 9.6767 9.8176 9.8176 10.1884 10.1884 10.4038 10.4038 10.6485 10.6485 11.2473 11.2473 12.5430 12.5430 13.2102 13.2102 k =-0.1704 0.5104 0.4070 ( 3080 PWs) bands (ev): -0.0909 -0.0909 0.0311 0.0311 2.0582 2.0582 2.7776 2.7776 5.2610 5.2610 6.2081 6.2081 6.5931 6.5931 8.0204 8.0204 8.0996 8.0996 8.6430 8.6430 8.9236 8.9236 9.1126 9.1126 9.6869 9.6869 9.8303 9.8303 10.1892 10.1892 10.3767 10.3767 10.6823 10.6823 11.2242 11.2242 12.4849 12.4849 13.1858 13.1858 k =-0.1826 0.5061 0.4153 ( 3078 PWs) bands (ev): -0.0588 -0.0588 0.0743 0.0743 1.9969 1.9969 2.7024 2.7024 5.3248 5.3248 6.1089 6.1089 6.6743 6.6743 7.9436 7.9436 8.0600 8.0600 8.6799 8.6799 8.9157 8.9157 9.1294 9.1294 9.6999 9.6999 9.8431 9.8431 10.1915 10.1915 10.3539 10.3539 10.7180 10.7180 11.2081 11.2081 12.4261 12.4261 13.1436 13.1436 k =-0.1947 0.5019 0.4236 ( 3081 PWs) bands (ev): -0.0247 -0.0247 0.1203 0.1203 1.9375 1.9375 2.6249 2.6249 5.3730 5.3730 6.0306 6.0306 6.7469 6.7469 7.8551 7.8551 8.0212 8.0212 8.7284 8.7284 8.9062 8.9062 9.1460 9.1460 9.7158 9.7158 9.8556 9.8556 10.1951 10.1951 10.3357 10.3357 10.7554 10.7554 11.1987 11.1987 12.3673 12.3673 13.0902 13.0902 k =-0.2069 0.4977 0.4319 ( 3083 PWs) bands (ev): 0.0115 0.0115 0.1689 0.1689 1.8799 1.8799 2.5458 2.5458 5.3915 5.3915 5.9873 5.9873 6.8096 6.8096 7.7581 7.7581 7.9832 7.9832 8.7863 8.7863 8.8954 8.8954 9.1631 9.1631 9.7350 9.7350 9.8679 9.8679 10.1998 10.1998 10.3217 10.3217 10.7943 10.7943 11.1953 11.1953 12.3088 12.3088 13.0300 13.0300 k =-0.2191 0.4934 0.4402 ( 3086 PWs) bands (ev): 0.0496 0.0496 0.2202 0.2202 1.8243 1.8243 2.4654 2.4654 5.3694 5.3694 5.9896 5.9896 6.8613 6.8613 7.6555 7.6555 7.9460 7.9460 8.8503 8.8503 8.8841 8.8841 9.1820 9.1820 9.7579 9.7579 9.8795 9.8795 10.2058 10.2058 10.3119 10.3119 10.8346 10.8346 11.1975 11.1975 12.2509 12.2509 12.9658 12.9658 k =-0.2313 0.4892 0.4485 ( 3084 PWs) bands (ev): 0.0895 0.0895 0.2741 0.2741 1.7707 1.7707 2.3842 2.3842 5.3110 5.3110 6.0331 6.0331 6.9003 6.9003 7.5508 7.5508 7.9097 7.9097 8.8691 8.8691 8.9195 8.9195 9.2052 9.2052 9.7853 9.7853 9.8904 9.8904 10.2129 10.2129 10.3062 10.3062 10.8761 10.8761 11.2045 11.2045 12.1942 12.1942 12.8993 12.8993 k =-0.2434 0.4849 0.4568 ( 3079 PWs) bands (ev): 0.1312 0.1312 0.3306 0.3306 1.7192 1.7192 2.3025 2.3025 5.2303 5.2303 6.1037 6.1037 6.9238 6.9238 7.4486 7.4486 7.8747 7.8747 8.8555 8.8555 8.9829 8.9829 9.2364 9.2364 9.8187 9.8187 9.9005 9.9005 10.2210 10.2210 10.3042 10.3042 10.9184 10.9184 11.2159 11.2159 12.1393 12.1393 12.8317 12.8317 k =-0.2556 0.4807 0.4651 ( 3081 PWs) bands (ev): 0.1745 0.1745 0.3897 0.3897 1.6698 1.6698 2.2203 2.2203 5.1387 5.1387 6.1899 6.1899 6.9263 6.9263 7.3564 7.3564 7.8409 7.8409 8.8406 8.8406 9.0357 9.0357 9.2797 9.2797 9.8596 9.8596 9.9097 9.9097 10.2300 10.2300 10.3055 10.3055 10.9613 10.9613 11.2310 11.2310 12.0866 12.0866 12.7639 12.7639 k =-0.2678 0.4765 0.4734 ( 3079 PWs) bands (ev): 0.2192 0.2192 0.4513 0.4513 1.6227 1.6227 2.1380 2.1380 5.0431 5.0431 6.2846 6.2846 6.8992 6.8992 7.2843 7.2843 7.8086 7.8086 8.8253 8.8253 9.0736 9.0736 9.3355 9.3355 9.9082 9.9082 9.9206 9.9206 10.2399 10.2399 10.3100 10.3100 11.0040 11.0040 11.2495 11.2495 12.0371 12.0371 12.6964 12.6964 k =-0.2799 0.4722 0.4817 ( 3083 PWs) bands (ev): 0.2652 0.2652 0.5154 0.5154 1.5777 1.5777 2.0555 2.0555 4.9471 4.9471 6.3840 6.3840 6.8372 6.8372 7.2394 7.2394 7.7779 7.7779 8.8094 8.8094 9.0982 9.0982 9.3977 9.3977 9.9230 9.9230 9.9774 9.9774 10.2509 10.2509 10.3172 10.3172 11.0458 11.0458 11.2708 11.2708 11.9919 11.9919 12.6298 12.6298 k =-0.2921 0.4680 0.4900 ( 3081 PWs) bands (ev): 0.3123 0.3123 0.5819 0.5819 1.5350 1.5350 1.9731 1.9731 4.8532 4.8532 6.4854 6.4854 6.7464 6.7464 7.2173 7.2173 7.7492 7.7492 8.7933 8.7933 9.1139 9.1139 9.4585 9.4585 9.9289 9.9289 10.0569 10.0569 10.2632 10.2632 10.3269 10.3269 11.0855 11.0855 11.2946 11.2946 11.9523 11.9523 12.5646 12.5646 k =-0.3043 0.4638 0.4983 ( 3081 PWs) bands (ev): 0.3602 0.3602 0.6508 0.6508 1.4946 1.4946 1.8909 1.8909 4.7626 4.7626 6.5861 6.5861 6.6390 6.6390 7.2082 7.2082 7.7229 7.7229 8.7770 8.7770 9.1240 9.1240 9.5125 9.5125 9.9334 9.9334 10.1504 10.1504 10.2781 10.2781 10.3394 10.3394 11.1214 11.1214 11.3205 11.3205 11.9204 11.9204 12.5012 12.5012 k =-0.3165 0.4595 0.5066 ( 3075 PWs) bands (ev): 0.4088 0.4088 0.7221 0.7221 1.4565 1.4565 1.8089 1.8089 4.6764 4.6764 6.5190 6.5190 6.6886 6.6886 7.2050 7.2050 7.6996 7.6996 8.7607 8.7607 9.1305 9.1305 9.5581 9.5581 9.9368 9.9368 10.2429 10.2429 10.3038 10.3038 10.3593 10.3593 11.1515 11.1515 11.3485 11.3485 11.8982 11.8982 12.4401 12.4401 k =-0.3286 0.4553 0.5149 ( 3072 PWs) bands (ev): 0.4575 0.4575 0.7957 0.7957 1.4207 1.4207 1.7275 1.7275 4.5954 4.5954 6.3965 6.3965 6.7862 6.7862 7.2043 7.2043 7.6800 7.6800 8.7446 8.7446 9.1347 9.1347 9.5954 9.5954 9.9390 9.9390 10.2860 10.2860 10.3460 10.3460 10.4257 10.4257 11.1733 11.1733 11.3784 11.3784 11.8885 11.8885 12.3819 12.3819 k =-0.3408 0.4510 0.5232 ( 3072 PWs) bands (ev): 0.5059 0.5059 0.8714 0.8714 1.3873 1.3873 1.6469 1.6469 4.5202 4.5202 6.2716 6.2716 6.8792 6.8792 7.2044 7.2044 7.6653 7.6653 8.7286 8.7286 9.1370 9.1370 9.6261 9.6261 9.9402 9.9402 10.3045 10.3045 10.3663 10.3663 10.5478 10.5478 11.1850 11.1850 11.4102 11.4102 11.8930 11.8930 12.3275 12.3275 k =-0.3530 0.4468 0.5315 ( 3074 PWs) bands (ev): 0.5533 0.5533 0.9492 0.9492 1.3563 1.3563 1.5677 1.5677 4.4513 4.4513 6.1460 6.1460 6.9654 6.9654 7.2048 7.2048 7.6572 7.6572 8.7129 8.7129 9.1381 9.1381 9.6514 9.6514 9.9404 9.9404 10.3198 10.3198 10.3819 10.3819 10.6829 10.6829 11.1856 11.1856 11.4440 11.4440 11.9130 11.9130 12.2780 12.2780 k =-0.3651 0.4426 0.5398 ( 3072 PWs) bands (ev): 0.5988 0.5988 1.0290 1.0290 1.3276 1.3276 1.4908 1.4908 4.3891 4.3891 6.0207 6.0207 7.0417 7.0417 7.2052 7.2052 7.6581 7.6581 8.6977 8.6977 9.1381 9.1381 9.6726 9.6726 9.9396 9.9396 10.3344 10.3344 10.3967 10.3967 10.8204 10.8204 11.1758 11.1758 11.4800 11.4800 11.9478 11.9478 12.2350 12.2350 k =-0.3773 0.4383 0.5482 ( 3071 PWs) bands (ev): 0.6409 0.6409 1.1105 1.1105 1.3014 1.3014 1.4173 1.4173 4.3339 4.3339 5.8965 5.8965 7.1052 7.1052 7.2057 7.2057 7.6704 7.6704 8.6829 8.6829 9.1373 9.1373 9.6904 9.6904 9.9377 9.9377 10.3485 10.3485 10.4110 10.4110 10.9543 10.9543 11.1574 11.1574 11.5180 11.5180 11.9958 11.9958 12.2015 12.2015 k =-0.3895 0.4341 0.5565 ( 3075 PWs) bands (ev): 0.6773 0.6773 1.1937 1.1937 1.2778 1.2778 1.3496 1.3496 4.2861 4.2861 5.7739 5.7739 7.1528 7.1528 7.2063 7.2063 7.6964 7.6964 8.6685 8.6685 9.1358 9.1358 9.7053 9.7053 9.9350 9.9350 10.3624 10.3624 10.4250 10.4250 11.0781 11.0781 11.1332 11.1332 11.5569 11.5569 12.0548 12.0548 12.1819 12.1819 k =-0.4017 0.4299 0.5648 ( 3074 PWs) bands (ev): 0.7044 0.7044 1.2544 1.2544 1.2805 1.2805 1.2910 1.2910 4.2458 4.2458 5.6535 5.6535 7.1837 7.1837 7.2077 7.2077 7.7363 7.7363 8.6548 8.6548 9.1338 9.1338 9.7179 9.7179 9.9313 9.9313 10.3760 10.3760 10.4386 10.4386 11.1022 11.1022 11.1894 11.1894 11.5941 11.5941 12.1226 12.1226 12.1832 12.1832 k =-0.4138 0.4256 0.5731 ( 3075 PWs) bands (ev): 0.7176 0.7176 1.2364 1.2364 1.2463 1.2463 1.3656 1.3656 4.2133 4.2133 5.5356 5.5356 7.1982 7.1982 7.2111 7.2111 7.7878 7.7878 8.6417 8.6417 9.1314 9.1314 9.7283 9.7283 9.9266 9.9266 10.3891 10.3891 10.4519 10.4519 11.0710 11.0710 11.2788 11.2788 11.6242 11.6242 12.1973 12.1973 12.2135 12.2135 k =-0.4260 0.4214 0.5814 ( 3074 PWs) bands (ev): 0.7115 0.7115 1.2185 1.2185 1.2218 1.2218 1.4528 1.4528 4.1888 4.1888 5.4209 5.4209 7.2020 7.2020 7.2145 7.2145 7.8472 7.8472 8.6291 8.6291 9.1284 9.1284 9.7367 9.7367 9.9210 9.9210 10.4018 10.4018 10.4646 10.4646 11.0387 11.0387 11.3472 11.3472 11.6421 11.6421 12.2766 12.2766 12.2784 12.2784 k =-0.4260 0.4214 0.5814 ( 3074 PWs) bands (ev): 0.7115 0.7115 1.2185 1.2185 1.2218 1.2218 1.4528 1.4528 4.1888 4.1888 5.4209 5.4209 7.2020 7.2020 7.2145 7.2145 7.8472 7.8472 8.6291 8.6291 9.1284 9.1284 9.7367 9.7367 9.9210 9.9210 10.4018 10.4018 10.4646 10.4646 11.0387 11.0387 11.3472 11.3472 11.6421 11.6421 12.2766 12.2766 12.2784 12.2784 k =-0.4334 0.4089 0.5814 ( 3074 PWs) bands (ev): 0.6880 0.6880 1.1972 1.1972 1.2004 1.2004 1.5811 1.5811 4.1600 4.1600 5.2568 5.2568 7.2035 7.2035 7.2165 7.2165 7.9367 7.9367 8.6121 8.6121 9.1240 9.1240 9.7473 9.7473 9.9118 9.9118 10.4191 10.4191 10.4820 10.4820 10.9911 10.9911 11.4301 11.4301 11.6578 11.6578 12.3980 12.3980 12.3998 12.3998 k =-0.4408 0.3964 0.5814 ( 3078 PWs) bands (ev): 0.6670 0.6670 1.1780 1.1780 1.1812 1.1812 1.7071 1.7071 4.1342 4.1342 5.0983 5.0983 7.2047 7.2047 7.2181 7.2181 8.0222 8.0222 8.5968 8.5968 9.1200 9.1200 9.7570 9.7570 9.9021 9.9021 10.4347 10.4347 10.4977 10.4977 10.9445 10.9445 11.5065 11.5065 11.6730 11.6730 12.5221 12.5221 12.5240 12.5240 k =-0.4482 0.3840 0.5814 ( 3078 PWs) bands (ev): 0.6484 0.6484 1.1611 1.1611 1.1643 1.1643 1.8296 1.8296 4.1114 4.1114 4.9470 4.9470 7.2057 7.2057 7.2194 7.2194 8.1025 8.1025 8.5832 8.5832 9.1163 9.1163 9.7658 9.7658 9.8922 9.8922 10.4487 10.4487 10.5117 10.5117 10.8997 10.8997 11.5750 11.5750 11.6884 11.6884 12.6485 12.6485 12.6508 12.6508 k =-0.4556 0.3715 0.5814 ( 3078 PWs) bands (ev): 0.6323 0.6323 1.1464 1.1464 1.1496 1.1496 1.9466 1.9466 4.0916 4.0916 4.8047 4.8047 7.2065 7.2065 7.2205 7.2205 8.1766 8.1766 8.5715 8.5715 9.1131 9.1131 9.7735 9.7735 9.8820 9.8820 10.4608 10.4608 10.5239 10.5239 10.8579 10.8579 11.6324 11.6324 11.7062 11.7062 12.7764 12.7764 12.7795 12.7795 k =-0.4630 0.3590 0.5814 ( 3090 PWs) bands (ev): 0.6186 0.6186 1.1340 1.1340 1.1372 1.1372 2.0560 2.0560 4.0749 4.0749 4.6738 4.6738 7.2069 7.2069 7.2212 7.2212 8.2429 8.2429 8.5612 8.5612 9.1103 9.1103 9.7801 9.7801 9.8720 9.8720 10.4711 10.4711 10.5342 10.5342 10.8200 10.8200 11.6721 11.6721 11.7319 11.7319 12.9049 12.9049 12.9094 12.9094 k =-0.4704 0.3465 0.5814 ( 3074 PWs) bands (ev): 0.6074 0.6074 1.1238 1.1238 1.1270 1.1270 2.1546 2.1546 4.0612 4.0612 4.5575 4.5575 7.2074 7.2074 7.2219 7.2219 8.3003 8.3003 8.5534 8.5534 9.1079 9.1079 9.7858 9.7858 9.8624 9.8624 10.4797 10.4797 10.5427 10.5427 10.7873 10.7873 11.6931 11.6931 11.7659 11.7659 13.0323 13.0323 13.0391 13.0391 k =-0.4778 0.3341 0.5814 ( 3082 PWs) bands (ev): 0.5987 0.5987 1.1159 1.1159 1.1191 1.1191 2.2386 2.2386 4.0505 4.0505 4.4597 4.4597 7.2077 7.2077 7.2224 7.2224 8.3470 8.3470 8.5469 8.5469 9.1061 9.1061 9.7902 9.7902 9.8540 9.8540 10.4862 10.4862 10.5492 10.5492 10.7606 10.7606 11.7042 11.7042 11.7983 11.7983 13.1553 13.1553 13.1657 13.1657 k =-0.4852 0.3216 0.5814 ( 3082 PWs) bands (ev): 0.5925 0.5925 1.1102 1.1102 1.1134 1.1134 2.3035 2.3035 4.0429 4.0429 4.3848 4.3848 7.2079 7.2079 7.2227 7.2227 8.3816 8.3816 8.5423 8.5423 9.1047 9.1047 9.7934 9.7934 9.8472 9.8472 10.4909 10.4909 10.5539 10.5539 10.7409 10.7409 11.7109 11.7109 11.8233 11.8233 13.2671 13.2671 13.2832 13.2832 k =-0.4926 0.3091 0.5814 ( 3082 PWs) bands (ev): 0.5888 0.5888 1.1068 1.1068 1.1100 1.1100 2.3448 2.3448 4.0383 4.0383 4.3375 4.3375 7.2080 7.2080 7.2229 7.2229 8.4029 8.4029 8.5396 8.5396 9.1039 9.1039 9.7954 9.7954 9.8428 9.8428 10.4938 10.4938 10.5567 10.5567 10.7288 10.7288 11.7146 11.7146 11.8388 11.8388 13.3530 13.3530 13.3769 13.3769 k =-0.5000 0.2966 0.5814 ( 3082 PWs) bands (ev): 0.5875 0.5875 1.1057 1.1057 1.1089 1.1089 2.3591 2.3591 4.0368 4.0368 4.3212 4.3212 7.2081 7.2081 7.2230 7.2230 8.4102 8.4102 8.5387 8.5387 9.1037 9.1037 9.7961 9.7961 9.8413 9.8413 10.4947 10.4947 10.5577 10.5577 10.7247 10.7247 11.7157 11.7157 11.8441 11.8441 13.3873 13.3873 13.4159 13.4159 k = 0.0000 0.0000 0.5814 ( 3054 PWs) bands (ev): -1.1631 -1.1631 -0.0412 -0.0412 3.0960 3.0960 4.6271 4.6271 6.2380 6.2380 6.6650 6.6650 7.0582 7.0582 7.3038 7.3038 7.4732 7.4732 7.5959 7.5959 8.6797 8.6797 8.7103 8.7103 9.2080 9.2080 9.3545 9.3545 9.9000 9.9000 10.5083 10.5083 10.6301 10.6301 11.8721 11.8721 12.3264 12.3264 12.4193 12.4193 k = 0.0078 0.0132 0.5814 ( 3066 PWs) bands (ev): -1.1617 -1.1617 -0.0397 -0.0397 3.0882 3.0882 4.6176 4.6176 6.2459 6.2459 6.6604 6.6604 7.0735 7.0735 7.3051 7.3051 7.4738 7.4738 7.5977 7.5977 8.6802 8.6802 8.7091 8.7091 9.2092 9.2092 9.3523 9.3523 9.8992 9.8992 10.5076 10.5076 10.6319 10.6319 11.8714 11.8714 12.3258 12.3258 12.4205 12.4205 k = 0.0156 0.0263 0.5814 ( 3062 PWs) bands (ev): -1.1576 -1.1576 -0.0352 -0.0352 3.0653 3.0653 4.5897 4.5897 6.2693 6.2693 6.6492 6.6492 7.1164 7.1164 7.3090 7.3090 7.4758 7.4758 7.6031 7.6031 8.6818 8.6818 8.7055 8.7055 9.2130 9.2130 9.3464 9.3464 9.8971 9.8971 10.5055 10.5055 10.6378 10.6378 11.8689 11.8689 12.3240 12.3240 12.4245 12.4245 k = 0.0234 0.0395 0.5814 ( 3068 PWs) bands (ev): -1.1507 -1.1507 -0.0278 -0.0278 3.0279 3.0279 4.5445 4.5445 6.3072 6.3072 6.6359 6.6359 7.1808 7.1808 7.3154 7.3154 7.4789 7.4789 7.6122 7.6122 8.6841 8.6841 8.6997 8.6997 9.2193 9.2193 9.3365 9.3365 9.8935 9.8935 10.5018 10.5018 10.6476 10.6476 11.8648 11.8648 12.3210 12.3210 12.4312 12.4312 k = 0.0312 0.0527 0.5814 ( 3072 PWs) bands (ev): -1.1410 -1.1410 -0.0173 -0.0173 2.9774 2.9774 4.4838 4.4838 6.3581 6.3581 6.6246 6.6246 7.2611 7.2611 7.3245 7.3245 7.4835 7.4835 7.6251 7.6251 8.6874 8.6874 8.6916 8.6916 9.2281 9.2281 9.3230 9.3230 9.8886 9.8886 10.4964 10.4964 10.6615 10.6615 11.8592 11.8592 12.3168 12.3168 12.4407 12.4407 k = 0.0391 0.0658 0.5814 ( 3072 PWs) bands (ev): -1.1285 -1.1285 -0.0038 -0.0038 2.9150 2.9150 4.4097 4.4097 6.4202 6.4202 6.6172 6.6172 7.3356 7.3356 7.3530 7.3530 7.4893 7.4893 7.6420 7.6420 8.6813 8.6813 8.6916 8.6916 9.2393 9.2393 9.3062 9.3062 9.8825 9.8825 10.4892 10.4892 10.6796 10.6796 11.8521 11.8521 12.3115 12.3115 12.4532 12.4532 k = 0.0469 0.0790 0.5814 ( 3072 PWs) bands (ev): -1.1133 -1.1133 0.0126 0.0126 2.8424 2.8424 4.3243 4.3243 6.4910 6.4910 6.6150 6.6150 7.3498 7.3498 7.4519 7.4519 7.4967 7.4967 7.6633 7.6633 8.6689 8.6689 8.6964 8.6964 9.2520 9.2520 9.2875 9.2875 9.8750 9.8750 10.4805 10.4805 10.7018 10.7018 11.8438 11.8438 12.3050 12.3050 12.4689 12.4689 k = 0.0547 0.0922 0.5814 ( 3074 PWs) bands (ev): -1.0954 -1.0954 0.0321 0.0321 2.7612 2.7612 4.2297 4.2297 6.5650 6.5650 6.6217 6.6217 7.3662 7.3662 7.5032 7.5032 7.5575 7.5575 7.6897 7.6897 8.6546 8.6546 8.7017 8.7017 9.2539 9.2539 9.2794 9.2794 9.8664 9.8664 10.4696 10.4696 10.7279 10.7279 11.8343 11.8343 12.2975 12.2975 12.4881 12.4881 k = 0.0625 0.1053 0.5814 ( 3078 PWs) bands (ev): -1.0746 -1.0746 0.0545 0.0545 2.6727 2.6727 4.1278 4.1278 6.6092 6.6092 6.6681 6.6681 7.3848 7.3848 7.5128 7.5128 7.6595 7.6595 7.7254 7.7254 8.6385 8.6385 8.7070 8.7070 9.2319 9.2319 9.2956 9.2956 9.8566 9.8566 10.4571 10.4571 10.7580 10.7580 11.8239 11.8239 12.2888 12.2888 12.5110 12.5110 k = 0.0703 0.1185 0.5814 ( 3078 PWs) bands (ev): -1.0512 -1.0512 0.0799 0.0799 2.5783 2.5783 4.0201 4.0201 6.6240 6.6240 6.7514 6.7514 7.4056 7.4056 7.5231 7.5231 7.7324 7.7324 7.7964 7.7964 8.6207 8.6207 8.7123 8.7123 9.2047 9.2047 9.3184 9.3184 9.8459 9.8459 10.4429 10.4429 10.7919 10.7919 11.8129 11.8129 12.2792 12.2792 12.5380 12.5380 k = 0.0781 0.1317 0.5814 ( 3074 PWs) bands (ev): -1.0249 -1.0249 0.1082 0.1082 2.4793 2.4793 3.9079 3.9079 6.6388 6.6388 6.8402 6.8402 7.4286 7.4286 7.5346 7.5346 7.7766 7.7766 7.9000 7.9000 8.6013 8.6013 8.7168 8.7168 9.1757 9.1757 9.3448 9.3448 9.8343 9.8343 10.4271 10.4271 10.8294 10.8294 11.8015 11.8015 12.2685 12.2685 12.5693 12.5693 k = 0.0859 0.1449 0.5814 ( 3070 PWs) bands (ev): -0.9960 -0.9960 0.1395 0.1395 2.3766 2.3766 3.7925 3.7925 6.6564 6.6564 6.9297 6.9297 7.4536 7.4536 7.5469 7.5469 7.8193 7.8193 8.0073 8.0073 8.5806 8.5806 8.7200 8.7200 9.1464 9.1464 9.3747 9.3747 9.8219 9.8219 10.4098 10.4098 10.8706 10.8706 11.7901 11.7901 12.2569 12.2569 12.6018 12.6018 k = 0.0938 0.1580 0.5814 ( 3070 PWs) bands (ev): -0.9643 -0.9643 0.1738 0.1738 2.2711 2.2711 3.6747 3.6747 6.6770 6.6770 7.0181 7.0181 7.4803 7.4803 7.5604 7.5604 7.8646 7.8646 8.1123 8.1123 8.5585 8.5585 8.7207 8.7207 9.1181 9.1181 9.4079 9.4079 9.8089 9.8089 10.3911 10.3911 10.9151 10.9151 11.7791 11.7791 12.2444 12.2444 12.5402 12.5402 k = 0.1016 0.1712 0.5814 ( 3080 PWs) bands (ev): -0.9298 -0.9298 0.2110 0.2110 2.1636 2.1636 3.5553 3.5553 6.7004 6.7004 7.1041 7.1041 7.5086 7.5086 7.5748 7.5748 7.9124 7.9124 8.2128 8.2128 8.5355 8.5355 8.7175 8.7175 9.0925 9.0925 9.4443 9.4443 9.7952 9.7952 10.3711 10.3711 10.9629 10.9629 11.7688 11.7688 12.2310 12.2310 12.4593 12.4593 k = 0.1094 0.1844 0.5814 ( 3076 PWs) bands (ev): -0.8927 -0.8927 0.2511 0.2511 2.0547 2.0547 3.4351 3.4351 6.7267 6.7267 7.1868 7.1868 7.5382 7.5382 7.5903 7.5903 7.9624 7.9624 8.3071 8.3071 8.5117 8.5117 8.7093 8.7093 9.0714 9.0714 9.4836 9.4836 9.7811 9.7811 10.3500 10.3500 11.0139 11.0139 11.7596 11.7596 12.2167 12.2167 12.3870 12.3870 k = 0.1172 0.1975 0.5814 ( 3070 PWs) bands (ev): -0.8528 -0.8528 0.2942 0.2942 1.9450 1.9450 3.3144 3.3144 6.7556 6.7556 7.2658 7.2658 7.5689 7.5689 7.6071 7.6071 8.0135 8.0135 8.3930 8.3930 8.4882 8.4882 8.6949 8.6949 9.0563 9.0563 9.5255 9.5255 9.7668 9.7668 10.3276 10.3276 11.0680 11.0680 11.7519 11.7519 12.2015 12.2015 12.3253 12.3253 k = 0.1250 0.2107 0.5814 ( 3070 PWs) bands (ev): -0.8102 -0.8102 0.3402 0.3402 1.8349 1.8349 3.1938 3.1938 6.7870 6.7870 7.3409 7.3409 7.5999 7.5999 7.6253 7.6253 8.0645 8.0645 8.4487 8.4487 8.4854 8.4854 8.6739 8.6739 9.0483 9.0483 9.5692 9.5692 9.7522 9.7522 10.3043 10.3043 11.1251 11.1251 11.7461 11.7461 12.1853 12.1853 12.2758 12.2758 k = 0.1328 0.2239 0.5814 ( 3078 PWs) bands (ev): -0.7649 -0.7649 0.3890 0.3890 1.7249 1.7249 3.0736 3.0736 6.8207 6.8207 7.4121 7.4121 7.6302 7.6302 7.6456 7.6456 8.1140 8.1140 8.4303 8.4303 8.5460 8.5460 8.6474 8.6474 9.0472 9.0472 9.6138 9.6138 9.7372 9.7372 10.2802 10.2802 11.1851 11.1851 11.7423 11.7423 12.1685 12.1685 12.2400 12.2400 k = 0.1406 0.2370 0.5814 ( 3086 PWs) bands (ev): -0.7169 -0.7169 0.4408 0.4408 1.6152 1.6152 2.9541 2.9541 6.8568 6.8568 7.4795 7.4795 7.6569 7.6569 7.6705 7.6705 8.1608 8.1608 8.4046 8.4046 8.5949 8.5949 8.6248 8.6248 9.0524 9.0524 9.6584 9.6584 9.7218 9.7218 10.2552 10.2552 11.2481 11.2481 11.7408 11.7408 12.1520 12.1520 12.2187 12.2187 k = 0.1484 0.2502 0.5814 ( 3082 PWs) bands (ev): -0.6662 -0.6662 0.4955 0.4955 1.5062 1.5062 2.8357 2.8357 6.8949 6.8949 7.5432 7.5432 7.6805 7.6805 7.6990 7.6990 8.2032 8.2032 8.3783 8.3783 8.5748 8.5748 8.6584 8.6584 9.0629 9.0629 9.7015 9.7015 9.7063 9.7063 10.2298 10.2298 11.3139 11.3139 11.7417 11.7417 12.1365 12.1365 12.2129 12.2129 k = 0.1562 0.2634 0.5814 ( 3082 PWs) bands (ev): -0.6129 -0.6129 0.5530 0.5530 1.3981 1.3981 2.7184 2.7184 6.9351 6.9351 7.6030 7.6030 7.7044 7.7044 7.7275 7.7275 8.2396 8.2396 8.3528 8.3528 8.5399 8.5399 8.6956 8.6956 9.0776 9.0776 9.6901 9.6901 9.7420 9.7420 10.2040 10.2040 11.3824 11.3824 11.7451 11.7451 12.1213 12.1213 12.2247 12.2247 k = 0.1641 0.2765 0.5814 ( 3082 PWs) bands (ev): -0.5569 -0.5569 0.6133 0.6133 1.2912 1.2912 2.6026 2.6026 6.9772 6.9772 7.6575 7.6575 7.7302 7.7302 7.7545 7.7545 8.2655 8.2655 8.3318 8.3318 8.5054 8.5054 8.7234 8.7234 9.0957 9.0957 9.6731 9.6731 9.7788 9.7788 10.1782 10.1782 11.4536 11.4536 11.7509 11.7509 12.1055 12.1055 12.2561 12.2561 k = 0.1719 0.2897 0.5814 ( 3088 PWs) bands (ev): -0.4983 -0.4983 0.6765 0.6765 1.1855 1.1855 2.4884 2.4884 7.0212 7.0212 7.7041 7.7041 7.7567 7.7567 7.7825 7.7825 8.2684 8.2684 8.3275 8.3275 8.4741 8.4741 8.7416 8.7416 9.1165 9.1165 9.6550 9.6550 9.8111 9.8111 10.1525 10.1525 11.5275 11.5275 11.7590 11.7590 12.0890 12.0890 12.3076 12.3076 k = 0.1797 0.3029 0.5814 ( 3088 PWs) bands (ev): -0.4370 -0.4370 0.7425 0.7425 1.0814 1.0814 2.3759 2.3759 7.0668 7.0668 7.7412 7.7412 7.7753 7.7753 7.8203 7.8203 8.2490 8.2490 8.3387 8.3387 8.4486 8.4486 8.7507 8.7507 9.1395 9.1395 9.6356 9.6356 9.8385 9.8385 10.1273 10.1273 11.6038 11.6038 11.7694 11.7694 12.0720 12.0720 12.3792 12.3792 k = 0.1875 0.3160 0.5814 ( 3092 PWs) bands (ev): -0.3732 -0.3732 0.8112 0.8112 0.9788 0.9788 2.2653 2.2653 7.1139 7.1139 7.7714 7.7714 7.7824 7.7824 7.8672 7.8672 8.2229 8.2229 8.3497 8.3497 8.4311 8.4311 8.7516 8.7516 9.1644 9.1644 9.6148 9.6148 9.8610 9.8610 10.1027 10.1027 11.6820 11.6820 11.7820 11.7820 12.0548 12.0548 12.4701 12.4701 k = 0.1953 0.3292 0.5814 ( 3092 PWs) bands (ev): -0.3068 -0.3068 0.8778 0.8778 0.8830 0.8830 2.1566 2.1566 7.1625 7.1625 7.7772 7.7772 7.8000 7.8000 7.9172 7.9172 8.1948 8.1948 8.3556 8.3556 8.4233 8.4233 8.7450 8.7450 9.1907 9.1907 9.5924 9.5924 9.8793 9.8793 10.0792 10.0792 11.7592 11.7592 11.7997 11.7997 12.0373 12.0373 12.5791 12.5791 k = 0.2031 0.3424 0.5814 ( 3092 PWs) bands (ev): -0.2377 -0.2377 0.7791 0.7791 0.9570 0.9570 2.0500 2.0500 7.2123 7.2123 7.7623 7.7623 7.8268 7.8268 7.9675 7.9675 8.1661 8.1661 8.3552 8.3552 8.4253 8.4253 8.7320 8.7320 9.2183 9.2183 9.5685 9.5685 9.8939 9.8939 10.0570 10.0570 11.8024 11.8024 11.8550 11.8550 12.0201 12.0201 12.7047 12.7047 k = 0.2109 0.3555 0.5814 ( 3094 PWs) bands (ev): -0.1662 -0.1662 0.6821 0.6821 1.0340 1.0340 1.9456 1.9456 7.2631 7.2631 7.7375 7.7375 7.8536 7.8536 8.0171 8.0171 8.1371 8.1371 8.3489 8.3489 8.4364 8.4364 8.7136 8.7136 9.2469 9.2469 9.5430 9.5430 9.9060 9.9060 10.0362 10.0362 11.8208 11.8208 11.9364 11.9364 12.0050 12.0050 12.8441 12.8441 k = 0.2188 0.3687 0.5814 ( 3086 PWs) bands (ev): -0.0921 -0.0921 0.5871 0.5871 1.1137 1.1137 1.8434 1.8434 7.3148 7.3148 7.7044 7.7044 7.8806 7.8806 8.0651 8.0651 8.1081 8.1081 8.3366 8.3366 8.4550 8.4550 8.6906 8.6906 9.2763 9.2763 9.5162 9.5162 9.9164 9.9164 10.0170 10.0170 11.8378 11.8378 11.9762 11.9762 12.0360 12.0360 12.8377 12.8377 k = 0.2266 0.3819 0.5814 ( 3082 PWs) bands (ev): -0.0156 -0.0156 0.4943 0.4943 1.1961 1.1961 1.7435 1.7435 7.3669 7.3669 7.6649 7.6649 7.9079 7.9079 8.0785 8.0785 8.1117 8.1117 8.3185 8.3185 8.4794 8.4794 8.6639 8.6639 9.3063 9.3063 9.4882 9.4882 9.9260 9.9260 9.9994 9.9994 11.8551 11.8551 11.9618 11.9618 12.1242 12.1242 12.7285 12.7285 k = 0.2344 0.3950 0.5814 ( 3088 PWs) bands (ev): 0.0634 0.0634 0.4036 0.4036 1.2811 1.2811 1.6459 1.6459 7.4193 7.4193 7.6206 7.6206 7.9354 7.9354 8.0497 8.0497 8.1551 8.1551 8.2950 8.2950 8.5080 8.5080 8.6344 8.6344 9.3367 9.3367 9.4592 9.4592 9.9357 9.9357 9.9834 9.9834 11.8726 11.8726 11.9442 11.9442 12.2181 12.2181 12.6211 12.6211 k = 0.2422 0.4082 0.5814 ( 3088 PWs) bands (ev): 0.1449 0.1449 0.3152 0.3152 1.3686 1.3686 1.5508 1.5508 7.4715 7.4715 7.5729 7.5729 7.9633 7.9633 8.0209 8.0209 8.1958 8.1958 8.2664 8.2664 8.5391 8.5391 8.6030 8.6030 9.3672 9.3672 9.4295 9.4295 9.9460 9.9460 9.9691 9.9691 11.8904 11.8904 11.9263 11.9263 12.3151 12.3151 12.5163 12.5163 k = 0.2500 0.4214 0.5814 ( 3084 PWs) bands (ev): 0.2284 0.2284 0.2293 0.2293 1.4582 1.4582 1.4588 1.4588 7.5229 7.5229 7.5229 7.5229 7.9916 7.9916 7.9924 7.9924 8.2327 8.2327 8.2335 8.2335 8.5706 8.5706 8.5714 8.5714 9.3978 9.3978 9.3992 9.3992 9.9563 9.9563 9.9574 9.9574 11.9083 11.9083 11.9084 11.9084 12.4140 12.4140 12.4148 12.4148 Writing output data file FeGe2.save init_run : 0.15s CPU 0.27s WALL ( 1 calls) electrons : 98.78s CPU 100.47s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 98.78s CPU 100.47s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.03s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 341 calls) cegterg : 86.74s CPU 87.91s WALL ( 380 calls) Called by sum_band: Called by *egterg: h_psi : 54.91s CPU 55.84s WALL ( 6095 calls) s_psi : 2.82s CPU 2.72s WALL ( 6095 calls) g_psi : 0.14s CPU 0.14s WALL ( 5374 calls) cdiaghg : 31.26s CPU 31.51s WALL ( 5715 calls) cegterg:over : 2.63s CPU 2.89s WALL ( 5374 calls) cegterg:upda : 2.02s CPU 2.17s WALL ( 5374 calls) cegterg:last : 1.30s CPU 1.27s WALL ( 1077 calls) cdiaghg:chol : 1.67s CPU 1.71s WALL ( 5715 calls) cdiaghg:inve : 0.92s CPU 1.01s WALL ( 5715 calls) cdiaghg:para : 1.90s CPU 1.79s WALL ( 11430 calls) Called by h_psi: h_psi:vloc : 48.08s CPU 49.20s WALL ( 6095 calls) h_psi:vnl : 6.71s CPU 6.52s WALL ( 6095 calls) add_vuspsi : 3.30s CPU 3.26s WALL ( 6095 calls) General routines calbec : 3.38s CPU 3.24s WALL ( 6095 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 45.33s CPU 46.35s WALL ( 611536 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.12s CPU 0.14s WALL ( 682 calls) Parallel routines fft_scatter : 16.48s CPU 16.71s WALL ( 611559 calls) PWSCF : 1m50.71s CPU 2m15.29s WALL This run was terminated on: 18:14:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=