Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:49:11 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: ./FeH4xClOx2.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 80 46 13 2089 917 147 Max 82 47 14 2091 930 151 Sum 2905 1681 499 75247 33261 5375 bravais-lattice index = 14 lattice parameter (alat) = 10.6550 a.u. unit-cell volume = 763.6878 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 4 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.654952 celldm(2)= 1.000000 celldm(3)= 0.645046 celldm(4)= 0.092801 celldm(5)= 0.092801 celldm(6)= -0.149195 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.149195 0.988808 0.000000 ) a(3) = ( 0.059861 0.069571 0.638483 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.150884 -0.110196 ) b(2) = ( 0.000000 1.011319 -0.110196 ) b(3) = ( 0.000000 0.000000 1.566212 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 PseudoPot. # 4 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Fe 8.00 55.84500 Fe( 1.00) Cl 7.00 35.45300 Cl( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 338 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029586 k( 2) = ( 0.0114497 0.0133068 -0.0014499), wk = 0.0029586 k( 3) = ( 0.0228993 0.0266137 -0.0028999), wk = 0.0029586 k( 4) = ( 0.0343490 0.0399205 -0.0043498), wk = 0.0029586 k( 5) = ( 0.0457987 0.0532273 -0.0057998), wk = 0.0029586 k( 6) = ( 0.0572483 0.0665341 -0.0072497), wk = 0.0029586 k( 7) = ( 0.0686980 0.0798410 -0.0086997), wk = 0.0029586 k( 8) = ( 0.0801476 0.0931478 -0.0101496), wk = 0.0029586 k( 9) = ( 0.0915973 0.1064546 -0.0115996), wk = 0.0029586 k( 10) = ( 0.1030470 0.1197614 -0.0130495), wk = 0.0029586 k( 11) = ( 0.1144966 0.1330683 -0.0144995), wk = 0.0029586 k( 12) = ( 0.1259463 0.1463751 -0.0159494), wk = 0.0029586 k( 13) = ( 0.1373959 0.1596819 -0.0173994), wk = 0.0029586 k( 14) = ( 0.1488456 0.1729888 -0.0188493), wk = 0.0029586 k( 15) = ( 0.1602953 0.1862956 -0.0202992), wk = 0.0029586 k( 16) = ( 0.1717449 0.1996024 -0.0217492), wk = 0.0029586 k( 17) = ( 0.1831946 0.2129092 -0.0231991), wk = 0.0029586 k( 18) = ( 0.1946443 0.2262161 -0.0246491), wk = 0.0029586 k( 19) = ( 0.2060939 0.2395229 -0.0260990), wk = 0.0029586 k( 20) = ( 0.2175436 0.2528297 -0.0275490), wk = 0.0029586 k( 21) = ( 0.2289933 0.2661365 -0.0289989), wk = 0.0029586 k( 22) = ( 0.2404429 0.2794434 -0.0304489), wk = 0.0029586 k( 23) = ( 0.2518926 0.2927502 -0.0318988), wk = 0.0029586 k( 24) = ( 0.2633422 0.3060570 -0.0333488), wk = 0.0029586 k( 25) = ( 0.2747919 0.3193639 -0.0347987), wk = 0.0029586 k( 26) = ( 0.2862416 0.3326707 -0.0362486), wk = 0.0029586 k( 27) = ( 0.2976912 0.3459775 -0.0376986), wk = 0.0029586 k( 28) = ( 0.3091409 0.3592843 -0.0391485), wk = 0.0029586 k( 29) = ( 0.3205905 0.3725912 -0.0405985), wk = 0.0029586 k( 30) = ( 0.3320402 0.3858980 -0.0420484), wk = 0.0029586 k( 31) = ( 0.3434899 0.3992048 -0.0434984), wk = 0.0029586 k( 32) = ( 0.3549395 0.4125117 -0.0449483), wk = 0.0029586 k( 33) = ( 0.3663892 0.4258185 -0.0463983), wk = 0.0029586 k( 34) = ( 0.3778389 0.4391253 -0.0478482), wk = 0.0029586 k( 35) = ( 0.3892885 0.4524321 -0.0492982), wk = 0.0029586 k( 36) = ( 0.4007382 0.4657390 -0.0507481), wk = 0.0029586 k( 37) = ( 0.4121879 0.4790458 -0.0521981), wk = 0.0029586 k( 38) = ( 0.4236375 0.4923526 -0.0536480), wk = 0.0029586 k( 39) = ( 0.4350872 0.5056594 -0.0550980), wk = 0.0029586 k( 40) = ( 0.4350872 0.5056594 -0.0550980), wk = 0.0029586 k( 41) = ( 0.4367519 0.5075942 -0.0373417), wk = 0.0029586 k( 42) = ( 0.4384167 0.5095290 -0.0195854), wk = 0.0029586 k( 43) = ( 0.4400814 0.5114638 -0.0018291), wk = 0.0029586 k( 44) = ( 0.4417462 0.5133985 0.0159272), wk = 0.0029586 k( 45) = ( 0.4434109 0.5153333 0.0336835), wk = 0.0029586 k( 46) = ( 0.4450756 0.5172681 0.0514398), wk = 0.0029586 k( 47) = ( 0.4467404 0.5192028 0.0691961), wk = 0.0029586 k( 48) = ( 0.4484051 0.5211376 0.0869524), wk = 0.0029586 k( 49) = ( 0.4500699 0.5230724 0.1047087), wk = 0.0029586 k( 50) = ( 0.4517346 0.5250072 0.1224650), wk = 0.0029586 k( 51) = ( 0.4533994 0.5269419 0.1402213), wk = 0.0029586 k( 52) = ( 0.4550641 0.5288767 0.1579776), wk = 0.0029586 k( 53) = ( 0.4567289 0.5308115 0.1757339), wk = 0.0029586 k( 54) = ( 0.4583936 0.5327462 0.1934901), wk = 0.0029586 k( 55) = ( 0.4600584 0.5346810 0.2112464), wk = 0.0029586 k( 56) = ( 0.4617231 0.5366158 0.2290027), wk = 0.0029586 k( 57) = ( 0.4633878 0.5385506 0.2467590), wk = 0.0029586 k( 58) = ( 0.4650526 0.5404853 0.2645153), wk = 0.0029586 k( 59) = ( 0.4667173 0.5424201 0.2822716), wk = 0.0029586 k( 60) = ( 0.4683821 0.5443549 0.3000279), wk = 0.0029586 k( 61) = ( 0.4700468 0.5462896 0.3177842), wk = 0.0029586 k( 62) = ( 0.4717116 0.5482244 0.3355405), wk = 0.0029586 k( 63) = ( 0.4733763 0.5501592 0.3532968), wk = 0.0029586 k( 64) = ( 0.4750411 0.5520940 0.3710531), wk = 0.0029586 k( 65) = ( 0.4767058 0.5540287 0.3888094), wk = 0.0029586 k( 66) = ( 0.4783706 0.5559635 0.4065656), wk = 0.0029586 k( 67) = ( 0.4800353 0.5578983 0.4243219), wk = 0.0029586 k( 68) = ( 0.4817000 0.5598330 0.4420782), wk = 0.0029586 k( 69) = ( 0.4833648 0.5617678 0.4598345), wk = 0.0029586 k( 70) = ( 0.4850295 0.5637026 0.4775908), wk = 0.0029586 k( 71) = ( 0.4866943 0.5656373 0.4953471), wk = 0.0029586 k( 72) = ( 0.4883590 0.5675721 0.5131034), wk = 0.0029586 k( 73) = ( 0.4900238 0.5695069 0.5308597), wk = 0.0029586 k( 74) = ( 0.4916885 0.5714417 0.5486160), wk = 0.0029586 k( 75) = ( 0.4933533 0.5733764 0.5663723), wk = 0.0029586 k( 76) = ( 0.4950180 0.5753112 0.5841286), wk = 0.0029586 k( 77) = ( 0.4966828 0.5772460 0.6018849), wk = 0.0029586 k( 78) = ( 0.4983475 0.5791808 0.6196412), wk = 0.0029586 k( 79) = ( 0.5000123 0.5811155 0.6373974), wk = 0.0029586 k( 80) = ( 0.5016770 0.5830503 0.6551538), wk = 0.0029586 k( 81) = ( 0.5033417 0.5849851 0.6729100), wk = 0.0029586 k( 82) = ( 0.5033417 0.5849851 0.6729100), wk = 0.0029586 k( 83) = ( 0.4935911 0.5736528 0.6807812), wk = 0.0029586 k( 84) = ( 0.4838404 0.5623206 0.6886523), wk = 0.0029586 k( 85) = ( 0.4740898 0.5509884 0.6965234), wk = 0.0029586 k( 86) = ( 0.4643391 0.5396561 0.7043946), wk = 0.0029586 k( 87) = ( 0.4545885 0.5283239 0.7122657), wk = 0.0029586 k( 88) = ( 0.4448378 0.5169917 0.7201368), wk = 0.0029586 k( 89) = ( 0.4350872 0.5056594 0.7280080), wk = 0.0029586 k( 90) = ( 0.4253365 0.4943272 0.7358791), wk = 0.0029586 k( 91) = ( 0.4155859 0.4829950 0.7437503), wk = 0.0029586 k( 92) = ( 0.4058352 0.4716628 0.7516214), wk = 0.0029586 k( 93) = ( 0.3960846 0.4603305 0.7594925), wk = 0.0029586 k( 94) = ( 0.3863339 0.4489983 0.7673637), wk = 0.0029586 k( 95) = ( 0.3765833 0.4376660 0.7752348), wk = 0.0029586 k( 96) = ( 0.3668326 0.4263338 0.7831059), wk = 0.0029586 k( 97) = ( 0.3668326 0.4263338 0.7831059), wk = 0.0029586 k( 98) = ( 0.3553691 0.4130109 0.7831060), wk = 0.0029586 k( 99) = ( 0.3439056 0.3996880 0.7831059), wk = 0.0029586 k( 100) = ( 0.3324421 0.3863650 0.7831059), wk = 0.0029586 k( 101) = ( 0.3209785 0.3730421 0.7831059), wk = 0.0029586 k( 102) = ( 0.3095150 0.3597192 0.7831059), wk = 0.0029586 k( 103) = ( 0.2980515 0.3463962 0.7831059), wk = 0.0029586 k( 104) = ( 0.2865880 0.3330733 0.7831059), wk = 0.0029586 k( 105) = ( 0.2751245 0.3197504 0.7831059), wk = 0.0029586 k( 106) = ( 0.2636610 0.3064274 0.7831059), wk = 0.0029586 k( 107) = ( 0.2521974 0.2931045 0.7831059), wk = 0.0029586 k( 108) = ( 0.2407339 0.2797816 0.7831060), wk = 0.0029586 k( 109) = ( 0.2292704 0.2664586 0.7831059), wk = 0.0029586 k( 110) = ( 0.2178069 0.2531357 0.7831059), wk = 0.0029586 k( 111) = ( 0.2063434 0.2398128 0.7831059), wk = 0.0029586 k( 112) = ( 0.1948798 0.2264898 0.7831059), wk = 0.0029586 k( 113) = ( 0.1834163 0.2131669 0.7831060), wk = 0.0029586 k( 114) = ( 0.1719528 0.1998440 0.7831059), wk = 0.0029586 k( 115) = ( 0.1604893 0.1865210 0.7831059), wk = 0.0029586 k( 116) = ( 0.1490258 0.1731981 0.7831059), wk = 0.0029586 k( 117) = ( 0.1375622 0.1598752 0.7831059), wk = 0.0029586 k( 118) = ( 0.1260987 0.1465522 0.7831060), wk = 0.0029586 k( 119) = ( 0.1146352 0.1332293 0.7831059), wk = 0.0029586 k( 120) = ( 0.1031717 0.1199064 0.7831059), wk = 0.0029586 k( 121) = ( 0.0917082 0.1065835 0.7831059), wk = 0.0029586 k( 122) = ( 0.0802446 0.0932605 0.7831059), wk = 0.0029586 k( 123) = ( 0.0687811 0.0799376 0.7831060), wk = 0.0029586 k( 124) = ( 0.0573176 0.0666147 0.7831059), wk = 0.0029586 k( 125) = ( 0.0458541 0.0532917 0.7831059), wk = 0.0029586 k( 126) = ( 0.0343906 0.0399688 0.7831059), wk = 0.0029586 k( 127) = ( 0.0229270 0.0266459 0.7831059), wk = 0.0029586 k( 128) = ( 0.0114635 0.0133229 0.7831060), wk = 0.0029586 k( 129) = ( 0.0000000 0.0000000 0.7831059), wk = 0.0029586 k( 130) = ( 0.0000000 0.0000000 0.7831059), wk = 0.0029586 k( 131) = ( 0.0135135 -0.0116275 0.7831059), wk = 0.0029586 k( 132) = ( 0.0270270 -0.0232550 0.7831059), wk = 0.0029586 k( 133) = ( 0.0405405 -0.0348825 0.7831059), wk = 0.0029586 k( 134) = ( 0.0540540 -0.0465100 0.7831059), wk = 0.0029586 k( 135) = ( 0.0675676 -0.0581375 0.7831059), wk = 0.0029586 k( 136) = ( 0.0810811 -0.0697650 0.7831059), wk = 0.0029586 k( 137) = ( 0.0945946 -0.0813925 0.7831059), wk = 0.0029586 k( 138) = ( 0.1081081 -0.0930200 0.7831059), wk = 0.0029586 k( 139) = ( 0.1216216 -0.1046475 0.7831059), wk = 0.0029586 k( 140) = ( 0.1351351 -0.1162750 0.7831059), wk = 0.0029586 k( 141) = ( 0.1486486 -0.1279025 0.7831059), wk = 0.0029586 k( 142) = ( 0.1621622 -0.1395300 0.7831059), wk = 0.0029586 k( 143) = ( 0.1756757 -0.1511575 0.7831059), wk = 0.0029586 k( 144) = ( 0.1891892 -0.1627850 0.7831059), wk = 0.0029586 k( 145) = ( 0.2027027 -0.1744125 0.7831059), wk = 0.0029586 k( 146) = ( 0.2162162 -0.1860400 0.7831059), wk = 0.0029586 k( 147) = ( 0.2297297 -0.1976675 0.7831059), wk = 0.0029586 k( 148) = ( 0.2432432 -0.2092950 0.7831059), wk = 0.0029586 k( 149) = ( 0.2567568 -0.2209226 0.7831059), wk = 0.0029586 k( 150) = ( 0.2702703 -0.2325501 0.7831059), wk = 0.0029586 k( 151) = ( 0.2837838 -0.2441776 0.7831059), wk = 0.0029586 k( 152) = ( 0.2972973 -0.2558051 0.7831059), wk = 0.0029586 k( 153) = ( 0.3108108 -0.2674326 0.7831059), wk = 0.0029586 k( 154) = ( 0.3243243 -0.2790601 0.7831059), wk = 0.0029586 k( 155) = ( 0.3378378 -0.2906876 0.7831059), wk = 0.0029586 k( 156) = ( 0.3513514 -0.3023151 0.7831059), wk = 0.0029586 k( 157) = ( 0.3648649 -0.3139426 0.7831059), wk = 0.0029586 k( 158) = ( 0.3783784 -0.3255701 0.7831059), wk = 0.0029586 k( 159) = ( 0.3918919 -0.3371976 0.7831059), wk = 0.0029586 k( 160) = ( 0.4054054 -0.3488251 0.7831059), wk = 0.0029586 k( 161) = ( 0.4189189 -0.3604526 0.7831059), wk = 0.0029586 k( 162) = ( 0.4324324 -0.3720801 0.7831059), wk = 0.0029586 k( 163) = ( 0.4459459 -0.3837076 0.7831059), wk = 0.0029586 k( 164) = ( 0.4594595 -0.3953351 0.7831059), wk = 0.0029586 k( 165) = ( 0.4729730 -0.4069626 0.7831059), wk = 0.0029586 k( 166) = ( 0.4864865 -0.4185901 0.7831059), wk = 0.0029586 k( 167) = ( 0.5000000 -0.4302176 0.7831059), wk = 0.0029586 k( 168) = ( 0.5000000 -0.4302176 0.7831059), wk = 0.0029586 k( 169) = ( 0.4966583 -0.4341014 0.7831059), wk = 0.0029586 k( 170) = ( 0.6331674 -0.2754501 0.6729100), wk = 0.0029586 k( 171) = ( 0.6315026 -0.2773849 0.6551538), wk = 0.0029586 k( 172) = ( 0.6298379 -0.2793197 0.6373974), wk = 0.0029586 k( 173) = ( 0.6281731 -0.2812544 0.6196412), wk = 0.0029586 k( 174) = ( 0.6265084 -0.2831892 0.6018849), wk = 0.0029586 k( 175) = ( 0.6248436 -0.2851240 0.5841286), wk = 0.0029586 k( 176) = ( 0.6231789 -0.2870587 0.5663723), wk = 0.0029586 k( 177) = ( 0.6215142 -0.2889935 0.5486160), wk = 0.0029586 k( 178) = ( 0.6198494 -0.2909283 0.5308597), wk = 0.0029586 k( 179) = ( 0.6181847 -0.2928631 0.5131034), wk = 0.0029586 k( 180) = ( 0.6165199 -0.2947978 0.4953471), wk = 0.0029586 k( 181) = ( 0.6148552 -0.2967326 0.4775908), wk = 0.0029586 k( 182) = ( 0.6131904 -0.2986674 0.4598345), wk = 0.0029586 k( 183) = ( 0.6115257 -0.3006021 0.4420782), wk = 0.0029586 k( 184) = ( 0.6098609 -0.3025369 0.4243219), wk = 0.0029586 k( 185) = ( 0.6081962 -0.3044717 0.4065656), wk = 0.0029586 k( 186) = ( 0.6065314 -0.3064065 0.3888094), wk = 0.0029586 k( 187) = ( 0.6048667 -0.3083412 0.3710531), wk = 0.0029586 k( 188) = ( 0.6032020 -0.3102760 0.3532968), wk = 0.0029586 k( 189) = ( 0.6015372 -0.3122108 0.3355405), wk = 0.0029586 k( 190) = ( 0.5998725 -0.3141456 0.3177842), wk = 0.0029586 k( 191) = ( 0.5982077 -0.3160803 0.3000279), wk = 0.0029586 k( 192) = ( 0.5965430 -0.3180151 0.2822716), wk = 0.0029586 k( 193) = ( 0.5948782 -0.3199499 0.2645153), wk = 0.0029586 k( 194) = ( 0.5932135 -0.3218846 0.2467590), wk = 0.0029586 k( 195) = ( 0.5915487 -0.3238194 0.2290027), wk = 0.0029586 k( 196) = ( 0.5898840 -0.3257542 0.2112464), wk = 0.0029586 k( 197) = ( 0.5882193 -0.3276889 0.1934901), wk = 0.0029586 k( 198) = ( 0.5865545 -0.3296237 0.1757339), wk = 0.0029586 k( 199) = ( 0.5848898 -0.3315585 0.1579776), wk = 0.0029586 k( 200) = ( 0.5832250 -0.3334933 0.1402213), wk = 0.0029586 k( 201) = ( 0.5815603 -0.3354280 0.1224650), wk = 0.0029586 k( 202) = ( 0.5798955 -0.3373628 0.1047087), wk = 0.0029586 k( 203) = ( 0.5782308 -0.3392976 0.0869524), wk = 0.0029586 k( 204) = ( 0.5765660 -0.3412323 0.0691961), wk = 0.0029586 k( 205) = ( 0.5749013 -0.3431671 0.0514398), wk = 0.0029586 k( 206) = ( 0.5732365 -0.3451019 0.0336835), wk = 0.0029586 k( 207) = ( 0.5715718 -0.3470367 0.0159272), wk = 0.0029586 k( 208) = ( 0.5699071 -0.3489714 -0.0018291), wk = 0.0029586 k( 209) = ( 0.5682423 -0.3509062 -0.0195854), wk = 0.0029586 k( 210) = ( 0.5665776 -0.3528410 -0.0373417), wk = 0.0029586 k( 211) = ( 0.5649128 -0.3547757 -0.0550979), wk = 0.0029586 k( 212) = ( 0.5649128 -0.3547757 -0.0550979), wk = 0.0029586 k( 213) = ( 0.5556396 -0.3655532 -0.0472268), wk = 0.0029586 k( 214) = ( 0.5463663 -0.3763306 -0.0393557), wk = 0.0029586 k( 215) = ( 0.5370930 -0.3871080 -0.0314845), wk = 0.0029586 k( 216) = ( 0.5278198 -0.3978854 -0.0236134), wk = 0.0029586 k( 217) = ( 0.5185465 -0.4086628 -0.0157423), wk = 0.0029586 k( 218) = ( 0.5092733 -0.4194402 -0.0078711), wk = 0.0029586 k( 219) = ( 0.5000000 -0.4302176 0.0000000), wk = 0.0029586 k( 220) = ( 0.5000000 -0.4302176 0.0000000), wk = 0.0029586 k( 221) = ( 0.4864865 -0.4185901 0.0000000), wk = 0.0029586 k( 222) = ( 0.4729730 -0.4069626 0.0000000), wk = 0.0029586 k( 223) = ( 0.4594595 -0.3953351 0.0000000), wk = 0.0029586 k( 224) = ( 0.4459459 -0.3837076 0.0000000), wk = 0.0029586 k( 225) = ( 0.4324324 -0.3720801 0.0000000), wk = 0.0029586 k( 226) = ( 0.4189189 -0.3604526 0.0000000), wk = 0.0029586 k( 227) = ( 0.4054054 -0.3488251 0.0000000), wk = 0.0029586 k( 228) = ( 0.3918919 -0.3371976 0.0000000), wk = 0.0029586 k( 229) = ( 0.3783784 -0.3255701 0.0000000), wk = 0.0029586 k( 230) = ( 0.3648649 -0.3139426 0.0000000), wk = 0.0029586 k( 231) = ( 0.3513514 -0.3023151 0.0000000), wk = 0.0029586 k( 232) = ( 0.3378378 -0.2906876 0.0000000), wk = 0.0029586 k( 233) = ( 0.3243243 -0.2790601 0.0000000), wk = 0.0029586 k( 234) = ( 0.3108108 -0.2674326 0.0000000), wk = 0.0029586 k( 235) = ( 0.2972973 -0.2558051 0.0000000), wk = 0.0029586 k( 236) = ( 0.2837838 -0.2441776 0.0000000), wk = 0.0029586 k( 237) = ( 0.2702703 -0.2325501 0.0000000), wk = 0.0029586 k( 238) = ( 0.2567568 -0.2209226 0.0000000), wk = 0.0029586 k( 239) = ( 0.2432432 -0.2092950 0.0000000), wk = 0.0029586 k( 240) = ( 0.2297297 -0.1976675 0.0000000), wk = 0.0029586 k( 241) = ( 0.2162162 -0.1860400 0.0000000), wk = 0.0029586 k( 242) = ( 0.2027027 -0.1744125 0.0000000), wk = 0.0029586 k( 243) = ( 0.1891892 -0.1627850 0.0000000), wk = 0.0029586 k( 244) = ( 0.1756757 -0.1511575 0.0000000), wk = 0.0029586 k( 245) = ( 0.1621622 -0.1395300 0.0000000), wk = 0.0029586 k( 246) = ( 0.1486486 -0.1279025 0.0000000), wk = 0.0029586 k( 247) = ( 0.1351351 -0.1162750 0.0000000), wk = 0.0029586 k( 248) = ( 0.1216216 -0.1046475 0.0000000), wk = 0.0029586 k( 249) = ( 0.1081081 -0.0930200 0.0000000), wk = 0.0029586 k( 250) = ( 0.0945946 -0.0813925 0.0000000), wk = 0.0029586 k( 251) = ( 0.0810811 -0.0697650 0.0000000), wk = 0.0029586 k( 252) = ( 0.0675676 -0.0581375 0.0000000), wk = 0.0029586 k( 253) = ( 0.0540540 -0.0465100 0.0000000), wk = 0.0029586 k( 254) = ( 0.0405405 -0.0348825 0.0000000), wk = 0.0029586 k( 255) = ( 0.0270270 -0.0232550 0.0000000), wk = 0.0029586 k( 256) = ( 0.0135135 -0.0116275 0.0000000), wk = 0.0029586 k( 257) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029586 k( 258) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029586 k( 259) = ( 0.0172414 0.0026014 -0.0018999), wk = 0.0029586 k( 260) = ( 0.0344828 0.0052029 -0.0037999), wk = 0.0029586 k( 261) = ( 0.0517241 0.0078043 -0.0056998), wk = 0.0029586 k( 262) = ( 0.0689655 0.0104058 -0.0075997), wk = 0.0029586 k( 263) = ( 0.0862069 0.0130072 -0.0094996), wk = 0.0029586 k( 264) = ( 0.1034483 0.0156087 -0.0113996), wk = 0.0029586 k( 265) = ( 0.1206897 0.0182101 -0.0132995), wk = 0.0029586 k( 266) = ( 0.1379310 0.0208115 -0.0151994), wk = 0.0029586 k( 267) = ( 0.1551724 0.0234130 -0.0170994), wk = 0.0029586 k( 268) = ( 0.1724138 0.0260144 -0.0189993), wk = 0.0029586 k( 269) = ( 0.1896552 0.0286159 -0.0208992), wk = 0.0029586 k( 270) = ( 0.2068966 0.0312173 -0.0227992), wk = 0.0029586 k( 271) = ( 0.2241379 0.0338188 -0.0246991), wk = 0.0029586 k( 272) = ( 0.2413793 0.0364202 -0.0265990), wk = 0.0029586 k( 273) = ( 0.2586207 0.0390216 -0.0284989), wk = 0.0029586 k( 274) = ( 0.2758621 0.0416231 -0.0303989), wk = 0.0029586 k( 275) = ( 0.2931034 0.0442245 -0.0322988), wk = 0.0029586 k( 276) = ( 0.3103448 0.0468260 -0.0341987), wk = 0.0029586 k( 277) = ( 0.3275862 0.0494274 -0.0360987), wk = 0.0029586 k( 278) = ( 0.3448276 0.0520289 -0.0379986), wk = 0.0029586 k( 279) = ( 0.3620690 0.0546303 -0.0398985), wk = 0.0029586 k( 280) = ( 0.3793103 0.0572317 -0.0417984), wk = 0.0029586 k( 281) = ( 0.3965517 0.0598332 -0.0436984), wk = 0.0029586 k( 282) = ( 0.4137931 0.0624346 -0.0455983), wk = 0.0029586 k( 283) = ( 0.4310345 0.0650361 -0.0474982), wk = 0.0029586 k( 284) = ( 0.4482759 0.0676375 -0.0493982), wk = 0.0029586 k( 285) = ( 0.4655172 0.0702390 -0.0512981), wk = 0.0029586 k( 286) = ( 0.4827586 0.0728404 -0.0531980), wk = 0.0029586 k( 287) = ( 0.5000000 0.0754418 -0.0550980), wk = 0.0029586 k( 288) = ( 0.5000000 0.0754418 0.7280080), wk = 0.0029586 k( 289) = ( 0.4900000 0.0739330 0.7134478), wk = 0.0029586 k( 290) = ( 0.4800000 0.0724242 0.6988877), wk = 0.0029586 k( 291) = ( 0.4700000 0.0709153 0.6843275), wk = 0.0029586 k( 292) = ( 0.4600000 0.0694065 0.6697674), wk = 0.0029586 k( 293) = ( 0.4500000 0.0678977 0.6552072), wk = 0.0029586 k( 294) = ( 0.4400000 0.0663888 0.6406470), wk = 0.0029586 k( 295) = ( 0.4300000 0.0648800 0.6260869), wk = 0.0029586 k( 296) = ( 0.4200000 0.0633712 0.6115267), wk = 0.0029586 k( 297) = ( 0.4100000 0.0618623 0.5969666), wk = 0.0029586 k( 298) = ( 0.4000000 0.0603535 0.5824064), wk = 0.0029586 k( 299) = ( 0.3900000 0.0588446 0.5678462), wk = 0.0029586 k( 300) = ( 0.3800000 0.0573358 0.5532861), wk = 0.0029586 k( 301) = ( 0.3700000 0.0558270 0.5387259), wk = 0.0029586 k( 302) = ( 0.3600000 0.0543181 0.5241658), wk = 0.0029586 k( 303) = ( 0.3500000 0.0528093 0.5096056), wk = 0.0029586 k( 304) = ( 0.3400000 0.0513005 0.4950454), wk = 0.0029586 k( 305) = ( 0.3300000 0.0497916 0.4804853), wk = 0.0029586 k( 306) = ( 0.3200000 0.0482828 0.4659251), wk = 0.0029586 k( 307) = ( 0.3100000 0.0467739 0.4513650), wk = 0.0029586 k( 308) = ( 0.3000000 0.0452651 0.4368048), wk = 0.0029586 k( 309) = ( 0.2900000 0.0437563 0.4222446), wk = 0.0029586 k( 310) = ( 0.2800000 0.0422474 0.4076845), wk = 0.0029586 k( 311) = ( 0.2700000 0.0407386 0.3931243), wk = 0.0029586 k( 312) = ( 0.2600000 0.0392298 0.3785642), wk = 0.0029586 k( 313) = ( 0.2500000 0.0377209 0.3640040), wk = 0.0029586 k( 314) = ( 0.2400000 0.0362121 0.3494438), wk = 0.0029586 k( 315) = ( 0.2300000 0.0347033 0.3348837), wk = 0.0029586 k( 316) = ( 0.2200000 0.0331944 0.3203235), wk = 0.0029586 k( 317) = ( 0.2100000 0.0316856 0.3057634), wk = 0.0029586 k( 318) = ( 0.2000000 0.0301767 0.2912032), wk = 0.0029586 k( 319) = ( 0.1900000 0.0286679 0.2766430), wk = 0.0029586 k( 320) = ( 0.1800000 0.0271591 0.2620829), wk = 0.0029586 k( 321) = ( 0.1700000 0.0256502 0.2475227), wk = 0.0029586 k( 322) = ( 0.1600000 0.0241414 0.2329626), wk = 0.0029586 k( 323) = ( 0.1500000 0.0226326 0.2184024), wk = 0.0029586 k( 324) = ( 0.1400000 0.0211237 0.2038422), wk = 0.0029586 k( 325) = ( 0.1300000 0.0196149 0.1892821), wk = 0.0029586 k( 326) = ( 0.1200000 0.0181060 0.1747219), wk = 0.0029586 k( 327) = ( 0.1100000 0.0165972 0.1601618), wk = 0.0029586 k( 328) = ( 0.1000000 0.0150884 0.1456016), wk = 0.0029586 k( 329) = ( 0.0900000 0.0135795 0.1310414), wk = 0.0029586 k( 330) = ( 0.0800000 0.0120707 0.1164813), wk = 0.0029586 k( 331) = ( 0.0700000 0.0105619 0.1019211), wk = 0.0029586 k( 332) = ( 0.0600000 0.0090530 0.0873610), wk = 0.0029586 k( 333) = ( 0.0500000 0.0075442 0.0728008), wk = 0.0029586 k( 334) = ( 0.0400000 0.0060353 0.0582406), wk = 0.0029586 k( 335) = ( 0.0300000 0.0045265 0.0436805), wk = 0.0029586 k( 336) = ( 0.0200000 0.0030177 0.0291203), wk = 0.0029586 k( 337) = ( 0.0100000 0.0015088 0.0145602), wk = 0.0029586 k( 338) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029586 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029586 k( 2) = ( 0.0114497 0.0114497 0.0006854), wk = 0.0029586 k( 3) = ( 0.0228993 0.0228993 0.0013708), wk = 0.0029586 k( 4) = ( 0.0343490 0.0343490 0.0020562), wk = 0.0029586 k( 5) = ( 0.0457987 0.0457987 0.0027416), wk = 0.0029586 k( 6) = ( 0.0572483 0.0572483 0.0034269), wk = 0.0029586 k( 7) = ( 0.0686980 0.0686980 0.0041123), wk = 0.0029586 k( 8) = ( 0.0801476 0.0801476 0.0047977), wk = 0.0029586 k( 9) = ( 0.0915973 0.0915973 0.0054831), wk = 0.0029586 k( 10) = ( 0.1030470 0.1030470 0.0061685), wk = 0.0029586 k( 11) = ( 0.1144966 0.1144966 0.0068539), wk = 0.0029586 k( 12) = ( 0.1259463 0.1259463 0.0075393), wk = 0.0029586 k( 13) = ( 0.1373959 0.1373959 0.0082247), wk = 0.0029586 k( 14) = ( 0.1488456 0.1488456 0.0089101), wk = 0.0029586 k( 15) = ( 0.1602953 0.1602953 0.0095955), wk = 0.0029586 k( 16) = ( 0.1717449 0.1717449 0.0102809), wk = 0.0029586 k( 17) = ( 0.1831946 0.1831946 0.0109662), wk = 0.0029586 k( 18) = ( 0.1946443 0.1946443 0.0116516), wk = 0.0029586 k( 19) = ( 0.2060939 0.2060939 0.0123370), wk = 0.0029586 k( 20) = ( 0.2175436 0.2175436 0.0130224), wk = 0.0029586 k( 21) = ( 0.2289933 0.2289933 0.0137078), wk = 0.0029586 k( 22) = ( 0.2404429 0.2404429 0.0143932), wk = 0.0029586 k( 23) = ( 0.2518926 0.2518926 0.0150786), wk = 0.0029586 k( 24) = ( 0.2633422 0.2633422 0.0157640), wk = 0.0029586 k( 25) = ( 0.2747919 0.2747919 0.0164494), wk = 0.0029586 k( 26) = ( 0.2862416 0.2862416 0.0171348), wk = 0.0029586 k( 27) = ( 0.2976912 0.2976912 0.0178201), wk = 0.0029586 k( 28) = ( 0.3091409 0.3091409 0.0185055), wk = 0.0029586 k( 29) = ( 0.3205905 0.3205905 0.0191909), wk = 0.0029586 k( 30) = ( 0.3320402 0.3320402 0.0198763), wk = 0.0029586 k( 31) = ( 0.3434899 0.3434899 0.0205617), wk = 0.0029586 k( 32) = ( 0.3549395 0.3549395 0.0212471), wk = 0.0029586 k( 33) = ( 0.3663892 0.3663892 0.0219325), wk = 0.0029586 k( 34) = ( 0.3778389 0.3778389 0.0226179), wk = 0.0029586 k( 35) = ( 0.3892885 0.3892885 0.0233033), wk = 0.0029586 k( 36) = ( 0.4007382 0.4007382 0.0239886), wk = 0.0029586 k( 37) = ( 0.4121879 0.4121878 0.0246740), wk = 0.0029586 k( 38) = ( 0.4236375 0.4236375 0.0253594), wk = 0.0029586 k( 39) = ( 0.4350872 0.4350872 0.0260448), wk = 0.0029586 k( 40) = ( 0.4350872 0.4350872 0.0260448), wk = 0.0029586 k( 41) = ( 0.4367519 0.4367519 0.0376162), wk = 0.0029586 k( 42) = ( 0.4384167 0.4384167 0.0491875), wk = 0.0029586 k( 43) = ( 0.4400814 0.4400814 0.0607589), wk = 0.0029586 k( 44) = ( 0.4417462 0.4417462 0.0723302), wk = 0.0029586 k( 45) = ( 0.4434109 0.4434109 0.0839016), wk = 0.0029586 k( 46) = ( 0.4450756 0.4450756 0.0954729), wk = 0.0029586 k( 47) = ( 0.4467404 0.4467404 0.1070443), wk = 0.0029586 k( 48) = ( 0.4484051 0.4484051 0.1186156), wk = 0.0029586 k( 49) = ( 0.4500699 0.4500699 0.1301870), wk = 0.0029586 k( 50) = ( 0.4517346 0.4517346 0.1417583), wk = 0.0029586 k( 51) = ( 0.4533994 0.4533994 0.1533297), wk = 0.0029586 k( 52) = ( 0.4550641 0.4550641 0.1649010), wk = 0.0029586 k( 53) = ( 0.4567289 0.4567289 0.1764724), wk = 0.0029586 k( 54) = ( 0.4583936 0.4583936 0.1880437), wk = 0.0029586 k( 55) = ( 0.4600584 0.4600584 0.1996151), wk = 0.0029586 k( 56) = ( 0.4617231 0.4617231 0.2111864), wk = 0.0029586 k( 57) = ( 0.4633878 0.4633878 0.2227578), wk = 0.0029586 k( 58) = ( 0.4650526 0.4650526 0.2343292), wk = 0.0029586 k( 59) = ( 0.4667173 0.4667173 0.2459005), wk = 0.0029586 k( 60) = ( 0.4683821 0.4683821 0.2574719), wk = 0.0029586 k( 61) = ( 0.4700468 0.4700468 0.2690432), wk = 0.0029586 k( 62) = ( 0.4717116 0.4717116 0.2806146), wk = 0.0029586 k( 63) = ( 0.4733763 0.4733763 0.2921859), wk = 0.0029586 k( 64) = ( 0.4750411 0.4750411 0.3037573), wk = 0.0029586 k( 65) = ( 0.4767058 0.4767058 0.3153286), wk = 0.0029586 k( 66) = ( 0.4783706 0.4783706 0.3269000), wk = 0.0029586 k( 67) = ( 0.4800353 0.4800353 0.3384713), wk = 0.0029586 k( 68) = ( 0.4817000 0.4817000 0.3500427), wk = 0.0029586 k( 69) = ( 0.4833648 0.4833648 0.3616140), wk = 0.0029586 k( 70) = ( 0.4850295 0.4850295 0.3731854), wk = 0.0029586 k( 71) = ( 0.4866943 0.4866943 0.3847567), wk = 0.0029586 k( 72) = ( 0.4883590 0.4883590 0.3963281), wk = 0.0029586 k( 73) = ( 0.4900238 0.4900238 0.4078994), wk = 0.0029586 k( 74) = ( 0.4916885 0.4916885 0.4194708), wk = 0.0029586 k( 75) = ( 0.4933533 0.4933533 0.4310421), wk = 0.0029586 k( 76) = ( 0.4950180 0.4950180 0.4426135), wk = 0.0029586 k( 77) = ( 0.4966828 0.4966827 0.4541848), wk = 0.0029586 k( 78) = ( 0.4983475 0.4983475 0.4657562), wk = 0.0029586 k( 79) = ( 0.5000123 0.5000123 0.4773275), wk = 0.0029586 k( 80) = ( 0.5016770 0.5016770 0.4888989), wk = 0.0029586 k( 81) = ( 0.5033417 0.5033417 0.5004702), wk = 0.0029586 k( 82) = ( 0.5033417 0.5033417 0.5004702), wk = 0.0029586 k( 83) = ( 0.4935911 0.4935911 0.5041237), wk = 0.0029586 k( 84) = ( 0.4838404 0.4838404 0.5077773), wk = 0.0029586 k( 85) = ( 0.4740898 0.4740898 0.5114308), wk = 0.0029586 k( 86) = ( 0.4643391 0.4643391 0.5150843), wk = 0.0029586 k( 87) = ( 0.4545885 0.4545885 0.5187378), wk = 0.0029586 k( 88) = ( 0.4448378 0.4448378 0.5223913), wk = 0.0029586 k( 89) = ( 0.4350872 0.4350872 0.5260448), wk = 0.0029586 k( 90) = ( 0.4253365 0.4253365 0.5296983), wk = 0.0029586 k( 91) = ( 0.4155859 0.4155859 0.5333518), wk = 0.0029586 k( 92) = ( 0.4058352 0.4058352 0.5370054), wk = 0.0029586 k( 93) = ( 0.3960846 0.3960846 0.5406589), wk = 0.0029586 k( 94) = ( 0.3863339 0.3863339 0.5443124), wk = 0.0029586 k( 95) = ( 0.3765833 0.3765833 0.5479659), wk = 0.0029586 k( 96) = ( 0.3668326 0.3668326 0.5516194), wk = 0.0029586 k( 97) = ( 0.3668326 0.3668326 0.5516194), wk = 0.0029586 k( 98) = ( 0.3553691 0.3553691 0.5500063), wk = 0.0029586 k( 99) = ( 0.3439056 0.3439056 0.5483932), wk = 0.0029586 k( 100) = ( 0.3324421 0.3324421 0.5467801), wk = 0.0029586 k( 101) = ( 0.3209785 0.3209785 0.5451670), wk = 0.0029586 k( 102) = ( 0.3095150 0.3095150 0.5435539), wk = 0.0029586 k( 103) = ( 0.2980515 0.2980515 0.5419408), wk = 0.0029586 k( 104) = ( 0.2865880 0.2865880 0.5403277), wk = 0.0029586 k( 105) = ( 0.2751245 0.2751245 0.5387145), wk = 0.0029586 k( 106) = ( 0.2636610 0.2636610 0.5371014), wk = 0.0029586 k( 107) = ( 0.2521974 0.2521974 0.5354883), wk = 0.0029586 k( 108) = ( 0.2407339 0.2407339 0.5338752), wk = 0.0029586 k( 109) = ( 0.2292704 0.2292704 0.5322621), wk = 0.0029586 k( 110) = ( 0.2178069 0.2178069 0.5306490), wk = 0.0029586 k( 111) = ( 0.2063434 0.2063434 0.5290359), wk = 0.0029586 k( 112) = ( 0.1948798 0.1948798 0.5274228), wk = 0.0029586 k( 113) = ( 0.1834163 0.1834163 0.5258097), wk = 0.0029586 k( 114) = ( 0.1719528 0.1719528 0.5241966), wk = 0.0029586 k( 115) = ( 0.1604893 0.1604893 0.5225835), wk = 0.0029586 k( 116) = ( 0.1490258 0.1490258 0.5209704), wk = 0.0029586 k( 117) = ( 0.1375622 0.1375622 0.5193573), wk = 0.0029586 k( 118) = ( 0.1260987 0.1260987 0.5177442), wk = 0.0029586 k( 119) = ( 0.1146352 0.1146352 0.5161311), wk = 0.0029586 k( 120) = ( 0.1031717 0.1031717 0.5145180), wk = 0.0029586 k( 121) = ( 0.0917082 0.0917082 0.5129048), wk = 0.0029586 k( 122) = ( 0.0802446 0.0802446 0.5112917), wk = 0.0029586 k( 123) = ( 0.0687811 0.0687811 0.5096786), wk = 0.0029586 k( 124) = ( 0.0573176 0.0573176 0.5080655), wk = 0.0029586 k( 125) = ( 0.0458541 0.0458541 0.5064524), wk = 0.0029586 k( 126) = ( 0.0343906 0.0343906 0.5048393), wk = 0.0029586 k( 127) = ( 0.0229270 0.0229270 0.5032262), wk = 0.0029586 k( 128) = ( 0.0114635 0.0114635 0.5016131), wk = 0.0029586 k( 129) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029586 k( 130) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029586 k( 131) = ( 0.0135135 -0.0135135 0.5000000), wk = 0.0029586 k( 132) = ( 0.0270270 -0.0270270 0.5000000), wk = 0.0029586 k( 133) = ( 0.0405405 -0.0405405 0.5000000), wk = 0.0029586 k( 134) = ( 0.0540540 -0.0540540 0.5000000), wk = 0.0029586 k( 135) = ( 0.0675676 -0.0675676 0.5000000), wk = 0.0029586 k( 136) = ( 0.0810811 -0.0810811 0.5000000), wk = 0.0029586 k( 137) = ( 0.0945946 -0.0945946 0.5000000), wk = 0.0029586 k( 138) = ( 0.1081081 -0.1081081 0.5000000), wk = 0.0029586 k( 139) = ( 0.1216216 -0.1216216 0.5000000), wk = 0.0029586 k( 140) = ( 0.1351351 -0.1351351 0.5000000), wk = 0.0029586 k( 141) = ( 0.1486486 -0.1486486 0.5000000), wk = 0.0029586 k( 142) = ( 0.1621622 -0.1621622 0.5000000), wk = 0.0029586 k( 143) = ( 0.1756757 -0.1756757 0.5000000), wk = 0.0029586 k( 144) = ( 0.1891892 -0.1891892 0.5000000), wk = 0.0029586 k( 145) = ( 0.2027027 -0.2027027 0.5000000), wk = 0.0029586 k( 146) = ( 0.2162162 -0.2162162 0.5000000), wk = 0.0029586 k( 147) = ( 0.2297297 -0.2297297 0.5000000), wk = 0.0029586 k( 148) = ( 0.2432432 -0.2432432 0.5000000), wk = 0.0029586 k( 149) = ( 0.2567568 -0.2567568 0.5000000), wk = 0.0029586 k( 150) = ( 0.2702703 -0.2702703 0.5000000), wk = 0.0029586 k( 151) = ( 0.2837838 -0.2837838 0.5000000), wk = 0.0029586 k( 152) = ( 0.2972973 -0.2972973 0.5000000), wk = 0.0029586 k( 153) = ( 0.3108108 -0.3108108 0.5000000), wk = 0.0029586 k( 154) = ( 0.3243243 -0.3243243 0.5000000), wk = 0.0029586 k( 155) = ( 0.3378378 -0.3378378 0.5000000), wk = 0.0029586 k( 156) = ( 0.3513514 -0.3513514 0.5000000), wk = 0.0029586 k( 157) = ( 0.3648649 -0.3648649 0.5000000), wk = 0.0029586 k( 158) = ( 0.3783784 -0.3783784 0.5000000), wk = 0.0029586 k( 159) = ( 0.3918919 -0.3918919 0.5000000), wk = 0.0029586 k( 160) = ( 0.4054054 -0.4054054 0.5000000), wk = 0.0029586 k( 161) = ( 0.4189189 -0.4189189 0.5000000), wk = 0.0029586 k( 162) = ( 0.4324324 -0.4324324 0.5000000), wk = 0.0029586 k( 163) = ( 0.4459459 -0.4459459 0.5000000), wk = 0.0029586 k( 164) = ( 0.4594595 -0.4594595 0.5000000), wk = 0.0029586 k( 165) = ( 0.4729730 -0.4729730 0.5000000), wk = 0.0029586 k( 166) = ( 0.4864865 -0.4864865 0.5000000), wk = 0.0029586 k( 167) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0029586 k( 168) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0029586 k( 169) = ( 0.4966583 -0.5033417 0.4995298), wk = 0.0029586 k( 170) = ( 0.6331674 -0.3668326 0.4483806), wk = 0.0029586 k( 171) = ( 0.6315026 -0.3684974 0.4368093), wk = 0.0029586 k( 172) = ( 0.6298379 -0.3701621 0.4252379), wk = 0.0029586 k( 173) = ( 0.6281731 -0.3718269 0.4136666), wk = 0.0029586 k( 174) = ( 0.6265084 -0.3734916 0.4020952), wk = 0.0029586 k( 175) = ( 0.6248436 -0.3751563 0.3905239), wk = 0.0029586 k( 176) = ( 0.6231789 -0.3768211 0.3789525), wk = 0.0029586 k( 177) = ( 0.6215142 -0.3784858 0.3673811), wk = 0.0029586 k( 178) = ( 0.6198494 -0.3801506 0.3558098), wk = 0.0029586 k( 179) = ( 0.6181847 -0.3818153 0.3442384), wk = 0.0029586 k( 180) = ( 0.6165199 -0.3834801 0.3326671), wk = 0.0029586 k( 181) = ( 0.6148552 -0.3851448 0.3210957), wk = 0.0029586 k( 182) = ( 0.6131904 -0.3868096 0.3095244), wk = 0.0029586 k( 183) = ( 0.6115257 -0.3884743 0.2979530), wk = 0.0029586 k( 184) = ( 0.6098609 -0.3901391 0.2863817), wk = 0.0029586 k( 185) = ( 0.6081962 -0.3918038 0.2748103), wk = 0.0029586 k( 186) = ( 0.6065314 -0.3934685 0.2632390), wk = 0.0029586 k( 187) = ( 0.6048667 -0.3951333 0.2516676), wk = 0.0029586 k( 188) = ( 0.6032020 -0.3967980 0.2400963), wk = 0.0029586 k( 189) = ( 0.6015372 -0.3984628 0.2285249), wk = 0.0029586 k( 190) = ( 0.5998725 -0.4001275 0.2169536), wk = 0.0029586 k( 191) = ( 0.5982077 -0.4017923 0.2053822), wk = 0.0029586 k( 192) = ( 0.5965430 -0.4034570 0.1938109), wk = 0.0029586 k( 193) = ( 0.5948782 -0.4051218 0.1822395), wk = 0.0029586 k( 194) = ( 0.5932135 -0.4067865 0.1706682), wk = 0.0029586 k( 195) = ( 0.5915487 -0.4084512 0.1590968), wk = 0.0029586 k( 196) = ( 0.5898840 -0.4101160 0.1475255), wk = 0.0029586 k( 197) = ( 0.5882193 -0.4117807 0.1359541), wk = 0.0029586 k( 198) = ( 0.5865545 -0.4134455 0.1243828), wk = 0.0029586 k( 199) = ( 0.5848898 -0.4151102 0.1128114), wk = 0.0029586 k( 200) = ( 0.5832250 -0.4167750 0.1012400), wk = 0.0029586 k( 201) = ( 0.5815603 -0.4184397 0.0896687), wk = 0.0029586 k( 202) = ( 0.5798955 -0.4201045 0.0780973), wk = 0.0029586 k( 203) = ( 0.5782308 -0.4217692 0.0665260), wk = 0.0029586 k( 204) = ( 0.5765660 -0.4234340 0.0549546), wk = 0.0029586 k( 205) = ( 0.5749013 -0.4250987 0.0433833), wk = 0.0029586 k( 206) = ( 0.5732365 -0.4267635 0.0318119), wk = 0.0029586 k( 207) = ( 0.5715718 -0.4284282 0.0202406), wk = 0.0029586 k( 208) = ( 0.5699071 -0.4300929 0.0086692), wk = 0.0029586 k( 209) = ( 0.5682423 -0.4317577 -0.0029021), wk = 0.0029586 k( 210) = ( 0.5665776 -0.4334224 -0.0144735), wk = 0.0029586 k( 211) = ( 0.5649128 -0.4350872 -0.0260448), wk = 0.0029586 k( 212) = ( 0.5649128 -0.4350872 -0.0260448), wk = 0.0029586 k( 213) = ( 0.5556396 -0.4443604 -0.0223241), wk = 0.0029586 k( 214) = ( 0.5463663 -0.4536337 -0.0186034), wk = 0.0029586 k( 215) = ( 0.5370930 -0.4629070 -0.0148828), wk = 0.0029586 k( 216) = ( 0.5278198 -0.4721802 -0.0111621), wk = 0.0029586 k( 217) = ( 0.5185465 -0.4814535 -0.0074414), wk = 0.0029586 k( 218) = ( 0.5092733 -0.4907267 -0.0037207), wk = 0.0029586 k( 219) = ( 0.5000000 -0.5000000 -0.0000000), wk = 0.0029586 k( 220) = ( 0.5000000 -0.5000000 -0.0000000), wk = 0.0029586 k( 221) = ( 0.4864865 -0.4864865 -0.0000000), wk = 0.0029586 k( 222) = ( 0.4729730 -0.4729730 -0.0000000), wk = 0.0029586 k( 223) = ( 0.4594595 -0.4594595 -0.0000000), wk = 0.0029586 k( 224) = ( 0.4459459 -0.4459459 -0.0000000), wk = 0.0029586 k( 225) = ( 0.4324324 -0.4324324 -0.0000000), wk = 0.0029586 k( 226) = ( 0.4189189 -0.4189189 -0.0000000), wk = 0.0029586 k( 227) = ( 0.4054054 -0.4054054 -0.0000000), wk = 0.0029586 k( 228) = ( 0.3918919 -0.3918919 -0.0000000), wk = 0.0029586 k( 229) = ( 0.3783784 -0.3783784 -0.0000000), wk = 0.0029586 k( 230) = ( 0.3648649 -0.3648649 -0.0000000), wk = 0.0029586 k( 231) = ( 0.3513514 -0.3513514 -0.0000000), wk = 0.0029586 k( 232) = ( 0.3378378 -0.3378378 -0.0000000), wk = 0.0029586 k( 233) = ( 0.3243243 -0.3243243 -0.0000000), wk = 0.0029586 k( 234) = ( 0.3108108 -0.3108108 -0.0000000), wk = 0.0029586 k( 235) = ( 0.2972973 -0.2972973 0.0000000), wk = 0.0029586 k( 236) = ( 0.2837838 -0.2837838 -0.0000000), wk = 0.0029586 k( 237) = ( 0.2702703 -0.2702703 -0.0000000), wk = 0.0029586 k( 238) = ( 0.2567568 -0.2567568 -0.0000000), wk = 0.0029586 k( 239) = ( 0.2432432 -0.2432432 -0.0000000), wk = 0.0029586 k( 240) = ( 0.2297297 -0.2297297 -0.0000000), wk = 0.0029586 k( 241) = ( 0.2162162 -0.2162162 -0.0000000), wk = 0.0029586 k( 242) = ( 0.2027027 -0.2027027 -0.0000000), wk = 0.0029586 k( 243) = ( 0.1891892 -0.1891892 -0.0000000), wk = 0.0029586 k( 244) = ( 0.1756757 -0.1756757 -0.0000000), wk = 0.0029586 k( 245) = ( 0.1621622 -0.1621622 -0.0000000), wk = 0.0029586 k( 246) = ( 0.1486486 -0.1486486 0.0000000), wk = 0.0029586 k( 247) = ( 0.1351351 -0.1351351 -0.0000000), wk = 0.0029586 k( 248) = ( 0.1216216 -0.1216216 -0.0000000), wk = 0.0029586 k( 249) = ( 0.1081081 -0.1081081 -0.0000000), wk = 0.0029586 k( 250) = ( 0.0945946 -0.0945946 -0.0000000), wk = 0.0029586 k( 251) = ( 0.0810811 -0.0810811 -0.0000000), wk = 0.0029586 k( 252) = ( 0.0675676 -0.0675676 -0.0000000), wk = 0.0029586 k( 253) = ( 0.0540540 -0.0540540 -0.0000000), wk = 0.0029586 k( 254) = ( 0.0405405 -0.0405405 -0.0000000), wk = 0.0029586 k( 255) = ( 0.0270270 -0.0270270 -0.0000000), wk = 0.0029586 k( 256) = ( 0.0135135 -0.0135135 -0.0000000), wk = 0.0029586 k( 257) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029586 k( 258) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029586 k( 259) = ( 0.0172414 -0.0000000 -0.0000000), wk = 0.0029586 k( 260) = ( 0.0344828 -0.0000000 -0.0000000), wk = 0.0029586 k( 261) = ( 0.0517241 -0.0000000 0.0000000), wk = 0.0029586 k( 262) = ( 0.0689655 -0.0000000 -0.0000000), wk = 0.0029586 k( 263) = ( 0.0862069 -0.0000000 -0.0000000), wk = 0.0029586 k( 264) = ( 0.1034483 -0.0000000 0.0000000), wk = 0.0029586 k( 265) = ( 0.1206897 -0.0000000 -0.0000000), wk = 0.0029586 k( 266) = ( 0.1379310 -0.0000000 0.0000000), wk = 0.0029586 k( 267) = ( 0.1551724 -0.0000000 -0.0000000), wk = 0.0029586 k( 268) = ( 0.1724138 -0.0000000 -0.0000000), wk = 0.0029586 k( 269) = ( 0.1896552 -0.0000000 0.0000000), wk = 0.0029586 k( 270) = ( 0.2068966 -0.0000000 -0.0000000), wk = 0.0029586 k( 271) = ( 0.2241379 0.0000000 0.0000000), wk = 0.0029586 k( 272) = ( 0.2413793 0.0000000 -0.0000000), wk = 0.0029586 k( 273) = ( 0.2586207 -0.0000000 -0.0000000), wk = 0.0029586 k( 274) = ( 0.2758621 -0.0000000 -0.0000000), wk = 0.0029586 k( 275) = ( 0.2931034 -0.0000000 0.0000000), wk = 0.0029586 k( 276) = ( 0.3103448 -0.0000000 0.0000000), wk = 0.0029586 k( 277) = ( 0.3275862 -0.0000000 -0.0000000), wk = 0.0029586 k( 278) = ( 0.3448276 -0.0000000 -0.0000000), wk = 0.0029586 k( 279) = ( 0.3620690 -0.0000000 -0.0000000), wk = 0.0029586 k( 280) = ( 0.3793103 -0.0000000 0.0000000), wk = 0.0029586 k( 281) = ( 0.3965517 -0.0000000 0.0000000), wk = 0.0029586 k( 282) = ( 0.4137931 -0.0000000 -0.0000000), wk = 0.0029586 k( 283) = ( 0.4310345 -0.0000000 -0.0000000), wk = 0.0029586 k( 284) = ( 0.4482759 0.0000000 0.0000000), wk = 0.0029586 k( 285) = ( 0.4655172 -0.0000000 -0.0000000), wk = 0.0029586 k( 286) = ( 0.4827586 0.0000000 -0.0000000), wk = 0.0029586 k( 287) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0029586 k( 288) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0029586 k( 289) = ( 0.4900000 -0.0000000 0.4900000), wk = 0.0029586 k( 290) = ( 0.4800000 -0.0000000 0.4800000), wk = 0.0029586 k( 291) = ( 0.4700000 -0.0000000 0.4700000), wk = 0.0029586 k( 292) = ( 0.4600000 -0.0000000 0.4600000), wk = 0.0029586 k( 293) = ( 0.4500000 -0.0000000 0.4500000), wk = 0.0029586 k( 294) = ( 0.4400000 -0.0000000 0.4400000), wk = 0.0029586 k( 295) = ( 0.4300000 -0.0000000 0.4300000), wk = 0.0029586 k( 296) = ( 0.4200000 -0.0000000 0.4200000), wk = 0.0029586 k( 297) = ( 0.4100000 -0.0000000 0.4100000), wk = 0.0029586 k( 298) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0029586 k( 299) = ( 0.3900000 -0.0000000 0.3900000), wk = 0.0029586 k( 300) = ( 0.3800000 -0.0000000 0.3800000), wk = 0.0029586 k( 301) = ( 0.3700000 0.0000000 0.3700000), wk = 0.0029586 k( 302) = ( 0.3600000 -0.0000000 0.3600000), wk = 0.0029586 k( 303) = ( 0.3500000 -0.0000000 0.3500000), wk = 0.0029586 k( 304) = ( 0.3400000 -0.0000000 0.3400000), wk = 0.0029586 k( 305) = ( 0.3300000 -0.0000000 0.3300000), wk = 0.0029586 k( 306) = ( 0.3200000 -0.0000000 0.3200000), wk = 0.0029586 k( 307) = ( 0.3100000 -0.0000000 0.3100000), wk = 0.0029586 k( 308) = ( 0.3000000 0.0000000 0.3000000), wk = 0.0029586 k( 309) = ( 0.2900000 -0.0000000 0.2900000), wk = 0.0029586 k( 310) = ( 0.2800000 -0.0000000 0.2800000), wk = 0.0029586 k( 311) = ( 0.2700000 -0.0000000 0.2700000), wk = 0.0029586 k( 312) = ( 0.2600000 -0.0000000 0.2600000), wk = 0.0029586 k( 313) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0029586 k( 314) = ( 0.2400000 -0.0000000 0.2400000), wk = 0.0029586 k( 315) = ( 0.2300000 -0.0000000 0.2300000), wk = 0.0029586 k( 316) = ( 0.2200000 -0.0000000 0.2200000), wk = 0.0029586 k( 317) = ( 0.2100000 -0.0000000 0.2100000), wk = 0.0029586 k( 318) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0029586 k( 319) = ( 0.1900000 -0.0000000 0.1900000), wk = 0.0029586 k( 320) = ( 0.1800000 -0.0000000 0.1800000), wk = 0.0029586 k( 321) = ( 0.1700000 -0.0000000 0.1700000), wk = 0.0029586 k( 322) = ( 0.1600000 -0.0000000 0.1600000), wk = 0.0029586 k( 323) = ( 0.1500000 0.0000000 0.1500000), wk = 0.0029586 k( 324) = ( 0.1400000 -0.0000000 0.1400000), wk = 0.0029586 k( 325) = ( 0.1300000 -0.0000000 0.1300000), wk = 0.0029586 k( 326) = ( 0.1200000 -0.0000000 0.1200000), wk = 0.0029586 k( 327) = ( 0.1100000 -0.0000000 0.1100000), wk = 0.0029586 k( 328) = ( 0.1000000 -0.0000000 0.1000000), wk = 0.0029586 k( 329) = ( 0.0900000 -0.0000000 0.0900000), wk = 0.0029586 k( 330) = ( 0.0800000 -0.0000000 0.0800000), wk = 0.0029586 k( 331) = ( 0.0700000 -0.0000000 0.0700000), wk = 0.0029586 k( 332) = ( 0.0600000 -0.0000000 0.0600000), wk = 0.0029586 k( 333) = ( 0.0500000 -0.0000000 0.0500000), wk = 0.0029586 k( 334) = ( 0.0400000 -0.0000000 0.0400000), wk = 0.0029586 k( 335) = ( 0.0300000 -0.0000000 0.0300000), wk = 0.0029586 k( 336) = ( 0.0200000 -0.0000000 0.0200000), wk = 0.0029586 k( 337) = ( 0.0100000 -0.0000000 0.0100000), wk = 0.0029586 k( 338) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029586 Dense grid: 75247 G-vectors FFT dimensions: ( 64, 64, 40) Smooth grid: 33261 G-vectors FFT dimensions: ( 48, 48, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 242, 46) NL pseudopotentials 0.25 Mb ( 121, 138) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2090) G-vector shells 0.02 Mb ( 2039) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.68 Mb ( 242, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.19 Mb ( 138, 2, 46) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./FeH4xClOx2.save/charge-density.dat Starting wfc are 58 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.8 secs Computing kpt #: 2 total cpu time spent up to now is 4.2 secs Computing kpt #: 3 total cpu time spent up to now is 4.8 secs Computing kpt #: 4 total cpu time spent up to now is 5.3 secs Computing kpt #: 5 total cpu time spent up to now is 5.9 secs Computing kpt #: 6 total cpu time spent up to now is 6.4 secs Computing kpt #: 7 total cpu time spent up to now is 6.8 secs Computing kpt #: 8 total cpu time spent up to now is 7.3 secs Computing kpt #: 9 total cpu time spent up to now is 7.7 secs Computing kpt #: 10 total cpu time spent up to now is 8.1 secs Computing kpt #: 11 total cpu time spent up to now is 8.6 secs Computing kpt #: 12 total cpu time spent up to now is 9.0 secs Computing kpt #: 13 total cpu time spent up to now is 9.4 secs Computing kpt #: 14 total cpu time spent up to now is 9.8 secs Computing kpt #: 15 total cpu time spent up to now is 10.2 secs Computing kpt #: 16 total cpu time spent up to now is 10.6 secs Computing kpt #: 17 total cpu time spent up to now is 11.1 secs Computing kpt #: 18 total cpu time spent up to now is 11.5 secs Computing kpt #: 19 total cpu time spent up to now is 11.9 secs Computing kpt #: 20 total cpu time spent up to now is 12.3 secs Computing kpt #: 21 total cpu time spent up to now is 12.7 secs Computing kpt #: 22 total cpu time spent up to now is 13.1 secs Computing kpt #: 23 total cpu time spent up to now is 13.5 secs Computing kpt #: 24 total cpu time spent up to now is 13.9 secs Computing kpt #: 25 total cpu time spent up to now is 14.3 secs Computing kpt #: 26 total cpu time spent up to now is 14.7 secs Computing kpt #: 27 total cpu time spent up to now is 15.1 secs Computing kpt #: 28 total cpu time spent up to now is 15.5 secs Computing kpt #: 29 total cpu time spent up to now is 15.9 secs Computing kpt #: 30 total cpu time spent up to now is 16.3 secs Computing kpt #: 31 total cpu time spent up to now is 16.7 secs Computing kpt #: 32 total cpu time spent up to now is 17.1 secs Computing kpt #: 33 total cpu time spent up to now is 17.5 secs Computing kpt #: 34 total cpu time spent up to now is 17.9 secs Computing kpt #: 35 total cpu time spent up to now is 18.3 secs Computing kpt #: 36 total cpu time spent up to now is 18.7 secs Computing kpt #: 37 total cpu time spent up to now is 19.1 secs Computing kpt #: 38 total cpu time spent up to now is 19.5 secs Computing kpt #: 39 total cpu time spent up to now is 19.9 secs Computing kpt #: 40 total cpu time spent up to now is 20.3 secs Computing kpt #: 41 total cpu time spent up to now is 20.7 secs Computing kpt #: 42 total cpu time spent up to now is 21.1 secs Computing kpt #: 43 total cpu time spent up to now is 21.5 secs Computing kpt #: 44 total cpu time spent up to now is 21.9 secs Computing kpt #: 45 total cpu time spent up to now is 22.3 secs Computing kpt #: 46 total cpu time spent up to now is 22.7 secs Computing kpt #: 47 total cpu time spent up to now is 23.1 secs Computing kpt #: 48 total cpu time spent up to now is 23.6 secs Computing kpt #: 49 total cpu time spent up to now is 24.0 secs Computing kpt #: 50 total cpu time spent up to now is 24.5 secs Computing kpt #: 51 total cpu time spent up to now is 24.9 secs Computing kpt #: 52 total cpu time spent up to now is 25.3 secs Computing kpt #: 53 total cpu time spent up to now is 25.7 secs Computing kpt #: 54 total cpu time spent up to now is 26.2 secs Computing kpt #: 55 total cpu time spent up to now is 26.6 secs Computing kpt #: 56 total cpu time spent up to now is 27.0 secs Computing kpt #: 57 total cpu time spent up to now is 27.4 secs Computing kpt #: 58 total cpu time spent up to now is 27.8 secs Computing kpt #: 59 total cpu time spent up to now is 28.2 secs Computing kpt #: 60 total cpu time spent up to now is 28.6 secs Computing kpt #: 61 total cpu time spent up to now is 28.9 secs Computing kpt #: 62 total cpu time spent up to now is 29.3 secs Computing kpt #: 63 total cpu time spent up to now is 29.6 secs Computing kpt #: 64 total cpu time spent up to now is 30.0 secs Computing kpt #: 65 total cpu time spent up to now is 30.3 secs Computing kpt #: 66 total cpu time spent up to now is 30.6 secs Computing kpt #: 67 total cpu time spent up to now is 31.0 secs Computing kpt #: 68 total cpu time spent up to now is 31.3 secs Computing kpt #: 69 total cpu time spent up to now is 31.6 secs Computing kpt #: 70 total cpu time spent up to now is 31.9 secs Computing kpt #: 71 total cpu time spent up to now is 32.3 secs Computing kpt #: 72 total cpu time spent up to now is 32.6 secs Computing kpt #: 73 total cpu time spent up to now is 32.9 secs Computing kpt #: 74 total cpu time spent up to now is 33.2 secs Computing kpt #: 75 total cpu time spent up to now is 33.6 secs Computing kpt #: 76 total cpu time spent up to now is 33.9 secs Computing kpt #: 77 total cpu time spent up to now is 34.2 secs Computing kpt #: 78 total cpu time spent up to now is 34.5 secs Computing kpt #: 79 total cpu time spent up to now is 34.8 secs Computing kpt #: 80 total cpu time spent up to now is 35.1 secs Computing kpt #: 81 total cpu time spent up to now is 35.4 secs Computing kpt #: 82 total cpu time spent up to now is 35.7 secs Computing kpt #: 83 total cpu time spent up to now is 36.0 secs Computing kpt #: 84 total cpu time spent up to now is 36.3 secs Computing kpt #: 85 total cpu time spent up to now is 36.6 secs Computing kpt #: 86 total cpu time spent up to now is 37.0 secs Computing kpt #: 87 total cpu time spent up to now is 37.3 secs Computing kpt #: 88 total cpu time spent up to now is 37.6 secs Computing kpt #: 89 total cpu time spent up to now is 37.9 secs Computing kpt #: 90 total cpu time spent up to now is 38.2 secs Computing kpt #: 91 total cpu time spent up to now is 38.5 secs Computing kpt #: 92 total cpu time spent up to now is 38.8 secs Computing kpt #: 93 total cpu time spent up to now is 39.2 secs Computing kpt #: 94 total cpu time spent up to now is 39.5 secs Computing kpt #: 95 total cpu time spent up to now is 39.8 secs Computing kpt #: 96 total cpu time spent up to now is 40.2 secs Computing kpt #: 97 total cpu time spent up to now is 40.5 secs Computing kpt #: 98 total cpu time spent up to now is 40.8 secs Computing kpt #: 99 total cpu time spent up to now is 41.1 secs Computing kpt #: 100 total cpu time spent up to now is 41.5 secs Computing kpt #: 101 total cpu time spent up to now is 41.8 secs Computing kpt #: 102 total cpu time spent up to now is 42.2 secs Computing kpt #: 103 total cpu time spent up to now is 42.5 secs Computing kpt #: 104 total cpu time spent up to now is 42.8 secs Computing kpt #: 105 total cpu time spent up to now is 43.2 secs Computing kpt #: 106 total cpu time spent up to now is 43.5 secs Computing kpt #: 107 total cpu time spent up to now is 43.9 secs Computing kpt #: 108 total cpu time spent up to now is 44.2 secs Computing kpt #: 109 total cpu time spent up to now is 44.6 secs Computing kpt #: 110 total cpu time spent up to now is 45.0 secs Computing kpt #: 111 total cpu time spent up to now is 45.3 secs Computing kpt #: 112 total cpu time spent up to now is 45.8 secs Computing kpt #: 113 total cpu time spent up to now is 46.2 secs Computing kpt #: 114 total cpu time spent up to now is 46.8 secs Computing kpt #: 115 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 47.9 secs Computing kpt #: 116 total cpu time spent up to now is 49.0 secs Computing kpt #: 117 total cpu time spent up to now is 49.6 secs Computing kpt #: 118 total cpu time spent up to now is 50.0 secs Computing kpt #: 119 total cpu time spent up to now is 50.5 secs Computing kpt #: 120 total cpu time spent up to now is 50.9 secs Computing kpt #: 121 total cpu time spent up to now is 51.4 secs Computing kpt #: 122 total cpu time spent up to now is 51.9 secs Computing kpt #: 123 total cpu time spent up to now is 52.4 secs Computing kpt #: 124 total cpu time spent up to now is 52.9 secs Computing kpt #: 125 total cpu time spent up to now is 53.5 secs Computing kpt #: 126 total cpu time spent up to now is 54.0 secs Computing kpt #: 127 total cpu time spent up to now is 54.5 secs Computing kpt #: 128 total cpu time spent up to now is 55.0 secs Computing kpt #: 129 total cpu time spent up to now is 55.5 secs Computing kpt #: 130 total cpu time spent up to now is 56.1 secs Computing kpt #: 131 total cpu time spent up to now is 56.6 secs Computing kpt #: 132 total cpu time spent up to now is 57.1 secs Computing kpt #: 133 total cpu time spent up to now is 57.6 secs Computing kpt #: 134 total cpu time spent up to now is 58.1 secs Computing kpt #: 135 total cpu time spent up to now is 58.6 secs Computing kpt #: 136 total cpu time spent up to now is 59.1 secs Computing kpt #: 137 total cpu time spent up to now is 59.6 secs Computing kpt #: 138 total cpu time spent up to now is 60.0 secs Computing kpt #: 139 total cpu time spent up to now is 60.4 secs Computing kpt #: 140 total cpu time spent up to now is 60.8 secs Computing kpt #: 141 total cpu time spent up to now is 61.2 secs Computing kpt #: 142 total cpu time spent up to now is 61.5 secs Computing kpt #: 143 total cpu time spent up to now is 61.9 secs Computing kpt #: 144 total cpu time spent up to now is 62.2 secs Computing kpt #: 145 total cpu time spent up to now is 62.6 secs Computing kpt #: 146 total cpu time spent up to now is 62.9 secs Computing kpt #: 147 total cpu time spent up to now is 63.2 secs Computing kpt #: 148 total cpu time spent up to now is 63.6 secs Computing kpt #: 149 total cpu time spent up to now is 63.9 secs Computing kpt #: 150 total cpu time spent up to now is 64.2 secs Computing kpt #: 151 total cpu time spent up to now is 64.6 secs Computing kpt #: 152 total cpu time spent up to now is 64.9 secs Computing kpt #: 153 total cpu time spent up to now is 65.2 secs Computing kpt #: 154 total cpu time spent up to now is 65.5 secs Computing kpt #: 155 total cpu time spent up to now is 65.8 secs Computing kpt #: 156 total cpu time spent up to now is 66.2 secs Computing kpt #: 157 total cpu time spent up to now is 66.5 secs Computing kpt #: 158 total cpu time spent up to now is 66.8 secs Computing kpt #: 159 total cpu time spent up to now is 67.1 secs Computing kpt #: 160 total cpu time spent up to now is 67.4 secs Computing kpt #: 161 total cpu time spent up to now is 67.7 secs Computing kpt #: 162 total cpu time spent up to now is 68.0 secs Computing kpt #: 163 total cpu time spent up to now is 68.3 secs Computing kpt #: 164 total cpu time spent up to now is 68.7 secs Computing kpt #: 165 total cpu time spent up to now is 69.0 secs Computing kpt #: 166 total cpu time spent up to now is 69.3 secs Computing kpt #: 167 total cpu time spent up to now is 69.6 secs Computing kpt #: 168 total cpu time spent up to now is 69.9 secs Computing kpt #: 169 total cpu time spent up to now is 70.2 secs Computing kpt #: 170 total cpu time spent up to now is 70.5 secs Computing kpt #: 171 total cpu time spent up to now is 70.9 secs Computing kpt #: 172 total cpu time spent up to now is 71.2 secs Computing kpt #: 173 total cpu time spent up to now is 71.5 secs Computing kpt #: 174 total cpu time spent up to now is 71.9 secs Computing kpt #: 175 total cpu time spent up to now is 72.2 secs Computing kpt #: 176 total cpu time spent up to now is 72.5 secs Computing kpt #: 177 total cpu time spent up to now is 72.9 secs Computing kpt #: 178 total cpu time spent up to now is 73.2 secs Computing kpt #: 179 total cpu time spent up to now is 73.6 secs Computing kpt #: 180 total cpu time spent up to now is 73.9 secs Computing kpt #: 181 total cpu time spent up to now is 74.3 secs Computing kpt #: 182 total cpu time spent up to now is 74.6 secs Computing kpt #: 183 total cpu time spent up to now is 75.0 secs Computing kpt #: 184 total cpu time spent up to now is 75.4 secs Computing kpt #: 185 total cpu time spent up to now is 75.8 secs Computing kpt #: 186 total cpu time spent up to now is 76.2 secs Computing kpt #: 187 total cpu time spent up to now is 76.6 secs Computing kpt #: 188 total cpu time spent up to now is 77.0 secs Computing kpt #: 189 total cpu time spent up to now is 77.4 secs Computing kpt #: 190 total cpu time spent up to now is 77.8 secs Computing kpt #: 191 total cpu time spent up to now is 78.3 secs Computing kpt #: 192 total cpu time spent up to now is 78.7 secs Computing kpt #: 193 total cpu time spent up to now is 79.2 secs Computing kpt #: 194 total cpu time spent up to now is 79.7 secs Computing kpt #: 195 total cpu time spent up to now is 80.1 secs Computing kpt #: 196 total cpu time spent up to now is 80.6 secs Computing kpt #: 197 total cpu time spent up to now is 81.0 secs Computing kpt #: 198 total cpu time spent up to now is 81.5 secs Computing kpt #: 199 total cpu time spent up to now is 82.0 secs Computing kpt #: 200 total cpu time spent up to now is 82.4 secs Computing kpt #: 201 total cpu time spent up to now is 82.8 secs Computing kpt #: 202 total cpu time spent up to now is 83.2 secs Computing kpt #: 203 total cpu time spent up to now is 83.6 secs Computing kpt #: 204 total cpu time spent up to now is 84.0 secs Computing kpt #: 205 total cpu time spent up to now is 84.4 secs Computing kpt #: 206 total cpu time spent up to now is 84.8 secs Computing kpt #: 207 total cpu time spent up to now is 85.2 secs Computing kpt #: 208 total cpu time spent up to now is 85.6 secs Computing kpt #: 209 total cpu time spent up to now is 86.0 secs Computing kpt #: 210 total cpu time spent up to now is 86.4 secs Computing kpt #: 211 total cpu time spent up to now is 86.8 secs Computing kpt #: 212 total cpu time spent up to now is 87.2 secs Computing kpt #: 213 total cpu time spent up to now is 87.6 secs Computing kpt #: 214 total cpu time spent up to now is 88.0 secs Computing kpt #: 215 total cpu time spent up to now is 88.4 secs Computing kpt #: 216 total cpu time spent up to now is 88.8 secs Computing kpt #: 217 total cpu time spent up to now is 89.2 secs Computing kpt #: 218 total cpu time spent up to now is 89.7 secs Computing kpt #: 219 total cpu time spent up to now is 90.1 secs Computing kpt #: 220 total cpu time spent up to now is 90.5 secs Computing kpt #: 221 total cpu time spent up to now is 91.0 secs Computing kpt #: 222 total cpu time spent up to now is 91.4 secs Computing kpt #: 223 total cpu time spent up to now is 91.8 secs Computing kpt #: 224 total cpu time spent up to now is 92.2 secs Computing kpt #: 225 total cpu time spent up to now is 92.6 secs Computing kpt #: 226 total cpu time spent up to now is 93.0 secs Computing kpt #: 227 total cpu time spent up to now is 93.4 secs Computing kpt #: 228 total cpu time spent up to now is 93.8 secs Computing kpt #: 229 total cpu time spent up to now is 94.2 secs Computing kpt #: 230 total cpu time spent up to now is 94.5 secs Computing kpt #: 231 total cpu time spent up to now is 94.9 secs Computing kpt #: 232 total cpu time spent up to now is 95.2 secs Computing kpt #: 233 total cpu time spent up to now is 95.6 secs Computing kpt #: 234 total cpu time spent up to now is 96.0 secs Computing kpt #: 235 total cpu time spent up to now is 96.4 secs Computing kpt #: 236 total cpu time spent up to now is 96.7 secs Computing kpt #: 237 total cpu time spent up to now is 97.1 secs Computing kpt #: 238 total cpu time spent up to now is 97.4 secs Computing kpt #: 239 total cpu time spent up to now is 97.8 secs Computing kpt #: 240 total cpu time spent up to now is 98.2 secs Computing kpt #: 241 total cpu time spent up to now is 98.6 secs Computing kpt #: 242 total cpu time spent up to now is 99.0 secs Computing kpt #: 243 total cpu time spent up to now is 99.4 secs Computing kpt #: 244 total cpu time spent up to now is 99.8 secs Computing kpt #: 245 total cpu time spent up to now is 100.2 secs Computing kpt #: 246 total cpu time spent up to now is 100.6 secs Computing kpt #: 247 total cpu time spent up to now is 101.0 secs Computing kpt #: 248 total cpu time spent up to now is 101.4 secs Computing kpt #: 249 total cpu time spent up to now is 101.8 secs Computing kpt #: 250 total cpu time spent up to now is 102.2 secs Computing kpt #: 251 total cpu time spent up to now is 102.8 secs Computing kpt #: 252 total cpu time spent up to now is 103.2 secs Computing kpt #: 253 total cpu time spent up to now is 103.7 secs Computing kpt #: 254 total cpu time spent up to now is 104.1 secs Computing kpt #: 255 total cpu time spent up to now is 104.7 secs Computing kpt #: 256 total cpu time spent up to now is 105.2 secs Computing kpt #: 257 total cpu time spent up to now is 105.8 secs Computing kpt #: 258 total cpu time spent up to now is 106.4 secs Computing kpt #: 259 total cpu time spent up to now is 106.9 secs Computing kpt #: 260 total cpu time spent up to now is 107.5 secs Computing kpt #: 261 total cpu time spent up to now is 108.1 secs Computing kpt #: 262 total cpu time spent up to now is 108.6 secs Computing kpt #: 263 total cpu time spent up to now is 109.1 secs Computing kpt #: 264 total cpu time spent up to now is 109.6 secs Computing kpt #: 265 total cpu time spent up to now is 110.0 secs Computing kpt #: 266 total cpu time spent up to now is 110.4 secs Computing kpt #: 267 total cpu time spent up to now is 110.9 secs Computing kpt #: 268 total cpu time spent up to now is 111.3 secs Computing kpt #: 269 total cpu time spent up to now is 111.7 secs Computing kpt #: 270 total cpu time spent up to now is 112.1 secs Computing kpt #: 271 total cpu time spent up to now is 112.4 secs Computing kpt #: 272 total cpu time spent up to now is 112.8 secs Computing kpt #: 273 total cpu time spent up to now is 113.2 secs Computing kpt #: 274 total cpu time spent up to now is 113.6 secs Computing kpt #: 275 total cpu time spent up to now is 113.9 secs Computing kpt #: 276 total cpu time spent up to now is 114.3 secs Computing kpt #: 277 total cpu time spent up to now is 114.6 secs Computing kpt #: 278 total cpu time spent up to now is 114.9 secs Computing kpt #: 279 total cpu time spent up to now is 115.3 secs Computing kpt #: 280 total cpu time spent up to now is 115.6 secs Computing kpt #: 281 total cpu time spent up to now is 115.9 secs Computing kpt #: 282 total cpu time spent up to now is 116.2 secs Computing kpt #: 283 total cpu time spent up to now is 116.6 secs Computing kpt #: 284 total cpu time spent up to now is 116.9 secs Computing kpt #: 285 total cpu time spent up to now is 117.2 secs Computing kpt #: 286 total cpu time spent up to now is 117.5 secs Computing kpt #: 287 total cpu time spent up to now is 117.8 secs Computing kpt #: 288 total cpu time spent up to now is 118.2 secs Computing kpt #: 289 total cpu time spent up to now is 118.5 secs Computing kpt #: 290 total cpu time spent up to now is 118.9 secs Computing kpt #: 291 total cpu time spent up to now is 119.2 secs Computing kpt #: 292 total cpu time spent up to now is 119.5 secs Computing kpt #: 293 total cpu time spent up to now is 119.9 secs Computing kpt #: 294 total cpu time spent up to now is 120.2 secs Computing kpt #: 295 total cpu time spent up to now is 120.6 secs Computing kpt #: 296 total cpu time spent up to now is 120.9 secs Computing kpt #: 297 total cpu time spent up to now is 121.3 secs Computing kpt #: 298 total cpu time spent up to now is 121.6 secs Computing kpt #: 299 total cpu time spent up to now is 121.9 secs Computing kpt #: 300 total cpu time spent up to now is 122.3 secs Computing kpt #: 301 total cpu time spent up to now is 122.6 secs Computing kpt #: 302 total cpu time spent up to now is 123.0 secs Computing kpt #: 303 total cpu time spent up to now is 123.3 secs Computing kpt #: 304 total cpu time spent up to now is 123.7 secs Computing kpt #: 305 total cpu time spent up to now is 124.0 secs Computing kpt #: 306 total cpu time spent up to now is 124.4 secs Computing kpt #: 307 total cpu time spent up to now is 124.8 secs Computing kpt #: 308 total cpu time spent up to now is 125.1 secs Computing kpt #: 309 total cpu time spent up to now is 125.5 secs Computing kpt #: 310 total cpu time spent up to now is 125.9 secs Computing kpt #: 311 total cpu time spent up to now is 126.2 secs Computing kpt #: 312 total cpu time spent up to now is 126.6 secs Computing kpt #: 313 total cpu time spent up to now is 127.0 secs Computing kpt #: 314 total cpu time spent up to now is 127.5 secs Computing kpt #: 315 total cpu time spent up to now is 127.9 secs Computing kpt #: 316 total cpu time spent up to now is 128.3 secs Computing kpt #: 317 total cpu time spent up to now is 128.7 secs Computing kpt #: 318 total cpu time spent up to now is 129.1 secs Computing kpt #: 319 total cpu time spent up to now is 129.6 secs Computing kpt #: 320 total cpu time spent up to now is 130.1 secs Computing kpt #: 321 total cpu time spent up to now is 130.6 secs Computing kpt #: 322 total cpu time spent up to now is 131.1 secs Computing kpt #: 323 total cpu time spent up to now is 131.6 secs Computing kpt #: 324 total cpu time spent up to now is 132.1 secs Computing kpt #: 325 total cpu time spent up to now is 132.6 secs Computing kpt #: 326 total cpu time spent up to now is 133.1 secs Computing kpt #: 327 total cpu time spent up to now is 133.6 secs Computing kpt #: 328 total cpu time spent up to now is 134.1 secs Computing kpt #: 329 total cpu time spent up to now is 134.6 secs Computing kpt #: 330 total cpu time spent up to now is 135.2 secs Computing kpt #: 331 total cpu time spent up to now is 136.0 secs Computing kpt #: 332 total cpu time spent up to now is 136.9 secs Computing kpt #: 333 total cpu time spent up to now is 137.5 secs Computing kpt #: 334 total cpu time spent up to now is 138.1 secs Computing kpt #: 335 total cpu time spent up to now is 138.7 secs Computing kpt #: 336 total cpu time spent up to now is 139.3 secs Computing kpt #: 337 total cpu time spent up to now is 139.8 secs Computing kpt #: 338 total cpu time spent up to now is 140.3 secs ethr = 2.63E-08, avg # of iterations = 24.0 total cpu time spent up to now is 140.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4167 PWs) bands (ev): -17.7910 -17.7910 -17.6607 -17.6607 -12.4701 -12.4701 -12.2348 -12.2348 -5.2463 -5.2463 -4.6808 -4.6808 -4.5804 -4.5804 -3.9128 -3.9128 -1.4460 -1.4460 -0.5888 -0.5888 -0.3572 -0.3572 -0.2654 -0.2654 0.1501 0.1501 0.2132 0.2132 0.2937 0.2937 0.5773 0.5773 2.5086 2.5086 2.9019 2.9019 3.1985 3.1985 3.7060 3.7060 4.2948 4.2948 5.7990 5.7990 8.3737 8.3737 k = 0.0114 0.0133-0.0014 ( 4173 PWs) bands (ev): -17.7909 -17.7909 -17.6608 -17.6608 -12.4701 -12.4701 -12.2350 -12.2350 -5.2456 -5.2456 -4.6817 -4.6817 -4.5792 -4.5792 -3.9124 -3.9124 -1.4454 -1.4454 -0.5887 -0.5887 -0.3572 -0.3572 -0.2658 -0.2658 0.1477 0.1477 0.2125 0.2125 0.2931 0.2931 0.5766 0.5766 2.5088 2.5088 2.9021 2.9021 3.1985 3.1985 3.7062 3.7062 4.2945 4.2945 5.8024 5.8024 8.3747 8.3747 k = 0.0229 0.0266-0.0029 ( 4167 PWs) bands (ev): -17.7906 -17.7906 -17.6610 -17.6610 -12.4701 -12.4701 -12.2355 -12.2355 -5.2435 -5.2435 -4.6843 -4.6843 -4.5758 -4.5758 -3.9113 -3.9113 -1.4436 -1.4436 -0.5884 -0.5884 -0.3573 -0.3573 -0.2669 -0.2669 0.1407 0.1407 0.2102 0.2102 0.2913 0.2913 0.5745 0.5745 2.5094 2.5094 2.9027 2.9027 3.1985 3.1985 3.7067 3.7067 4.2938 4.2938 5.8129 5.8129 8.3778 8.3778 k = 0.0343 0.0399-0.0043 ( 4171 PWs) bands (ev): -17.7901 -17.7901 -17.6614 -17.6614 -12.4701 -12.4701 -12.2364 -12.2364 -5.2400 -5.2400 -4.6884 -4.6884 -4.5705 -4.5705 -3.9094 -3.9094 -1.4407 -1.4407 -0.5879 -0.5879 -0.3574 -0.3574 -0.2687 -0.2687 0.1291 0.1291 0.2065 0.2065 0.2884 0.2884 0.5712 0.5712 2.5104 2.5104 2.9036 2.9036 3.1985 3.1985 3.7075 3.7075 4.2926 4.2926 5.8303 5.8303 8.3830 8.3830 k = 0.0458 0.0532-0.0058 ( 4169 PWs) bands (ev): -17.7893 -17.7893 -17.6620 -17.6620 -12.4701 -12.4701 -12.2376 -12.2376 -5.2351 -5.2351 -4.6936 -4.6936 -4.5635 -4.5635 -3.9067 -3.9067 -1.4367 -1.4367 -0.5873 -0.5873 -0.3576 -0.3576 -0.2712 -0.2712 0.1128 0.1128 0.2013 0.2013 0.2846 0.2846 0.5667 0.5667 2.5118 2.5118 2.9050 2.9050 3.1985 3.1985 3.7087 3.7087 4.2908 4.2908 5.8545 5.8545 8.3902 8.3902 k = 0.0572 0.0665-0.0072 ( 4174 PWs) bands (ev): -17.7884 -17.7884 -17.6627 -17.6627 -12.4702 -12.4702 -12.2391 -12.2391 -5.2289 -5.2289 -4.6997 -4.6997 -4.5552 -4.5552 -3.9033 -3.9033 -1.4316 -1.4316 -0.5866 -0.5866 -0.3578 -0.3578 -0.2745 -0.2745 0.0921 0.0921 0.1947 0.1947 0.2798 0.2798 0.5612 0.5612 2.5136 2.5136 2.9068 2.9068 3.1985 3.1985 3.7101 3.7101 4.2884 4.2884 5.8852 5.8852 8.3992 8.3992 k = 0.0687 0.0798-0.0087 ( 4176 PWs) bands (ev): -17.7873 -17.7873 -17.6636 -17.6636 -12.4703 -12.4703 -12.2410 -12.2410 -5.2214 -5.2214 -4.7064 -4.7064 -4.5457 -4.5457 -3.8992 -3.8992 -1.4256 -1.4256 -0.5857 -0.5857 -0.3580 -0.3580 -0.2785 -0.2785 0.0671 0.0671 0.1868 0.1868 0.2743 0.2743 0.5547 0.5547 2.5156 2.5156 2.9089 2.9089 3.1985 3.1985 3.7118 3.7118 4.2852 4.2852 5.9225 5.9225 8.4102 8.4102 k = 0.0801 0.0931-0.0101 ( 4173 PWs) bands (ev): -17.7860 -17.7860 -17.6646 -17.6646 -12.4705 -12.4705 -12.2431 -12.2431 -5.2126 -5.2126 -4.7135 -4.7135 -4.5354 -4.5354 -3.8944 -3.8944 -1.4189 -1.4189 -0.5847 -0.5847 -0.3582 -0.3582 -0.2833 -0.2833 0.0383 0.0383 0.1776 0.1776 0.2681 0.2681 0.5475 0.5475 2.5179 2.5179 2.9115 2.9115 3.1985 3.1985 3.7137 3.7137 4.2813 4.2813 5.9659 5.9659 8.4229 8.4229 k = 0.0916 0.1065-0.0116 ( 4175 PWs) bands (ev): -17.7845 -17.7845 -17.6657 -17.6657 -12.4707 -12.4707 -12.2455 -12.2455 -5.2024 -5.2024 -4.7210 -4.7210 -4.5242 -4.5242 -3.8888 -3.8888 -1.4114 -1.4114 -0.5836 -0.5836 -0.3584 -0.3584 -0.2889 -0.2889 0.0060 0.0060 0.1671 0.1671 0.2613 0.2613 0.5395 0.5395 2.5203 2.5203 2.9144 2.9144 3.1986 3.1986 3.7158 3.7158 4.2765 4.2765 6.0153 6.0153 8.4372 8.4373 k = 0.1030 0.1198-0.0130 ( 4171 PWs) bands (ev): -17.7828 -17.7828 -17.6670 -17.6670 -12.4709 -12.4709 -12.2480 -12.2480 -5.1911 -5.1911 -4.7288 -4.7288 -4.5124 -4.5124 -3.8826 -3.8826 -1.4036 -1.4036 -0.5824 -0.5824 -0.3586 -0.3586 -0.2953 -0.2953 -0.0290 -0.0290 0.1555 0.1555 0.2539 0.2539 0.5310 0.5310 2.5229 2.5229 2.9177 2.9177 3.1986 3.1986 3.7180 3.7180 4.2708 4.2708 6.0703 6.0703 8.4531 8.4531 k = 0.1145 0.1331-0.0145 ( 4175 PWs) bands (ev): -17.7810 -17.7810 -17.6685 -17.6685 -12.4713 -12.4713 -12.2508 -12.2508 -5.1786 -5.1786 -4.7367 -4.7367 -4.5000 -4.5000 -3.8757 -3.8757 -1.3955 -1.3955 -0.5813 -0.5813 -0.3589 -0.3589 -0.3025 -0.3025 -0.0660 -0.0660 0.1427 0.1427 0.2461 0.2461 0.5220 0.5220 2.5256 2.5256 2.9214 2.9214 3.1987 3.1987 3.7203 3.7203 4.2641 4.2641 6.1305 6.1305 8.4703 8.4703 k = 0.1259 0.1464-0.0159 ( 4173 PWs) bands (ev): -17.7790 -17.7790 -17.6700 -17.6700 -12.4717 -12.4717 -12.2537 -12.2537 -5.1649 -5.1649 -4.7448 -4.7448 -4.4870 -4.4870 -3.8682 -3.8682 -1.3876 -1.3876 -0.5802 -0.5802 -0.3595 -0.3595 -0.3105 -0.3105 -0.1042 -0.1042 0.1289 0.1289 0.2378 0.2378 0.5126 0.5126 2.5283 2.5283 2.9254 2.9254 3.1988 3.1988 3.7226 3.7226 4.2564 4.2564 6.1957 6.1957 8.4887 8.4887 k = 0.1374 0.1597-0.0174 ( 4164 PWs) bands (ev): -17.7769 -17.7769 -17.6717 -17.6717 -12.4723 -12.4723 -12.2568 -12.2568 -5.1501 -5.1501 -4.7529 -4.7529 -4.4736 -4.4736 -3.8601 -3.8601 -1.3801 -1.3801 -0.5792 -0.5792 -0.3605 -0.3605 -0.3193 -0.3193 -0.1426 -0.1426 0.1140 0.1140 0.2292 0.2292 0.5027 0.5027 2.5310 2.5310 2.9298 2.9298 3.1989 3.1989 3.7250 3.7250 4.2477 4.2477 6.2655 6.2655 8.5080 8.5080 k = 0.1488 0.1730-0.0188 ( 4160 PWs) bands (ev): -17.7746 -17.7746 -17.6734 -17.6734 -12.4731 -12.4731 -12.2599 -12.2599 -5.1343 -5.1343 -4.7611 -4.7611 -4.4599 -4.4599 -3.8514 -3.8514 -1.3734 -1.3734 -0.5783 -0.5783 -0.3624 -0.3624 -0.3289 -0.3289 -0.1797 -0.1797 0.0982 0.0982 0.2204 0.2204 0.4926 0.4926 2.5337 2.5337 2.9345 2.9345 3.1991 3.1991 3.7272 3.7272 4.2380 4.2380 6.3394 6.3394 8.5281 8.5281 k = 0.1603 0.1863-0.0203 ( 4154 PWs) bands (ev): -17.7722 -17.7722 -17.6753 -17.6753 -12.4739 -12.4739 -12.2630 -12.2630 -5.1175 -5.1175 -4.7693 -4.7693 -4.4458 -4.4458 -3.8422 -3.8422 -1.3680 -1.3680 -0.5777 -0.5777 -0.3660 -0.3660 -0.3393 -0.3393 -0.2139 -0.2139 0.0814 0.0814 0.2114 0.2114 0.4822 0.4822 2.5363 2.5363 2.9395 2.9395 3.1993 3.1993 3.7293 3.7293 4.2272 4.2272 6.4172 6.4172 8.5487 8.5487 k = 0.1717 0.1996-0.0217 ( 4160 PWs) bands (ev): -17.7697 -17.7697 -17.6772 -17.6772 -12.4750 -12.4750 -12.2662 -12.2662 -5.0998 -5.0998 -4.7774 -4.7774 -4.4316 -4.4316 -3.8325 -3.8325 -1.3646 -1.3646 -0.5776 -0.5776 -0.3722 -0.3722 -0.3505 -0.3505 -0.2431 -0.2431 0.0638 0.0638 0.2023 0.2023 0.4715 0.4715 2.5388 2.5388 2.9448 2.9448 3.1996 3.1996 3.7312 3.7312 4.2154 4.2154 6.4984 6.4984 8.5695 8.5695 k = 0.1832 0.2129-0.0232 ( 4160 PWs) bands (ev): -17.7671 -17.7671 -17.6792 -17.6792 -12.4762 -12.4762 -12.2693 -12.2693 -5.0813 -5.0813 -4.7855 -4.7855 -4.4172 -4.4172 -3.8223 -3.8223 -1.3635 -1.3635 -0.5780 -0.5780 -0.3823 -0.3823 -0.3626 -0.3626 -0.2652 -0.2652 0.0455 0.0455 0.1933 0.1933 0.4607 0.4607 2.5412 2.5412 2.9504 2.9504 3.1999 3.1999 3.7329 3.7329 4.2026 4.2026 6.5828 6.5828 8.5903 8.5903 k = 0.1946 0.2262-0.0246 ( 4160 PWs) bands (ev): -17.7644 -17.7644 -17.6813 -17.6813 -12.4776 -12.4776 -12.2723 -12.2723 -5.0620 -5.0620 -4.7934 -4.7934 -4.4027 -4.4027 -3.8117 -3.8117 -1.3654 -1.3654 -0.5794 -0.5794 -0.3958 -0.3958 -0.3754 -0.3754 -0.2792 -0.2792 0.0264 0.0264 0.1844 0.1844 0.4498 0.4498 2.5434 2.5434 2.9562 2.9562 3.2002 3.2002 3.7343 3.7343 4.1889 4.1889 6.6699 6.6699 8.6107 8.6107 k = 0.2061 0.2395-0.0261 ( 4168 PWs) bands (ev): -17.7616 -17.7616 -17.6834 -17.6834 -12.4793 -12.4793 -12.2753 -12.2753 -5.0420 -5.0420 -4.8011 -4.8011 -4.3882 -4.3882 -3.8008 -3.8008 -1.3710 -1.3710 -0.5819 -0.5819 -0.4109 -0.4109 -0.3887 -0.3887 -0.2863 -0.2863 0.0068 0.0068 0.1757 0.1757 0.4388 0.4388 2.5455 2.5455 2.9622 2.9622 3.2006 3.2006 3.7354 3.7354 4.1742 4.1742 6.7595 6.7595 8.6304 8.6304 k = 0.2175 0.2528-0.0275 ( 4166 PWs) bands (ev): -17.7587 -17.7587 -17.6856 -17.6856 -12.4811 -12.4811 -12.2781 -12.2781 -5.0214 -5.0214 -4.8086 -4.8086 -4.3737 -4.3737 -3.7895 -3.7895 -1.3805 -1.3805 -0.5858 -0.5858 -0.4249 -0.4249 -0.4020 -0.4020 -0.2886 -0.2886 -0.0134 -0.0134 0.1672 0.1672 0.4279 0.4279 2.5474 2.5474 2.9684 2.9684 3.2010 3.2010 3.7363 3.7363 4.1586 4.1586 6.8512 6.8512 8.6492 8.6492 k = 0.2290 0.2661-0.0290 ( 4172 PWs) bands (ev): -17.7558 -17.7558 -17.6878 -17.6878 -12.4831 -12.4831 -12.2807 -12.2807 -5.0004 -5.0004 -4.8158 -4.8158 -4.3594 -4.3594 -3.7780 -3.7780 -1.3944 -1.3944 -0.5909 -0.5909 -0.4368 -0.4368 -0.4144 -0.4144 -0.2879 -0.2879 -0.0340 -0.0340 0.1590 0.1590 0.4172 0.4172 2.5491 2.5491 2.9747 2.9747 3.2015 3.2015 3.7368 3.7368 4.1422 4.1422 6.9449 6.9449 8.6666 8.6666 k = 0.2404 0.2794-0.0304 ( 4177 PWs) bands (ev): -17.7529 -17.7529 -17.6900 -17.6900 -12.4853 -12.4853 -12.2832 -12.2832 -4.9789 -4.9789 -4.8228 -4.8228 -4.3453 -4.3453 -3.7662 -3.7662 -1.4128 -1.4128 -0.5969 -0.5969 -0.4481 -0.4481 -0.4234 -0.4234 -0.2850 -0.2850 -0.0549 -0.0549 0.1512 0.1512 0.4067 0.4067 2.5506 2.5506 2.9811 2.9811 3.2020 3.2020 3.7369 3.7369 4.1250 4.1250 7.0401 7.0401 8.6825 8.6825 k = 0.2519 0.2928-0.0319 ( 4169 PWs) bands (ev): -17.7499 -17.7499 -17.6923 -17.6923 -12.4877 -12.4877 -12.2855 -12.2855 -4.9571 -4.9571 -4.8294 -4.8294 -4.3314 -4.3314 -3.7543 -3.7543 -1.4355 -1.4355 -0.6030 -0.6030 -0.4613 -0.4613 -0.4265 -0.4265 -0.2807 -0.2807 -0.0760 -0.0760 0.1438 0.1438 0.3966 0.3966 2.5519 2.5519 2.9877 2.9877 3.2026 3.2026 3.7367 3.7367 4.1071 4.1071 7.1367 7.1367 8.6964 8.6964 k = 0.2633 0.3061-0.0333 ( 4164 PWs) bands (ev): -17.7470 -17.7470 -17.6945 -17.6945 -12.4903 -12.4903 -12.2876 -12.2876 -4.9351 -4.9351 -4.8356 -4.8356 -4.3178 -4.3178 -3.7422 -3.7422 -1.4622 -1.4622 -0.6088 -0.6088 -0.4768 -0.4768 -0.4241 -0.4241 -0.2753 -0.2753 -0.0971 -0.0971 0.1367 0.1367 0.3870 0.3870 2.5531 2.5531 2.9943 2.9943 3.2033 3.2033 3.7361 3.7361 4.0885 4.0885 7.2345 7.2345 8.7081 8.7081 k = 0.2748 0.3194-0.0348 ( 4162 PWs) bands (ev): -17.7441 -17.7441 -17.6967 -17.6967 -12.4930 -12.4930 -12.2895 -12.2895 -4.9129 -4.9129 -4.8414 -4.8414 -4.3047 -4.3047 -3.7302 -3.7302 -1.4924 -1.4924 -0.6137 -0.6137 -0.4934 -0.4934 -0.4177 -0.4177 -0.2690 -0.2690 -0.1181 -0.1181 0.1302 0.1302 0.3781 0.3781 2.5539 2.5539 3.0009 3.0009 3.2041 3.2041 3.7351 3.7351 4.0693 4.0693 7.3331 7.3331 8.7174 8.7174 k = 0.2862 0.3327-0.0362 ( 4156 PWs) bands (ev): -17.7411 -17.7411 -17.6989 -17.6989 -12.4959 -12.4959 -12.2913 -12.2913 -4.8908 -4.8908 -4.8469 -4.8469 -4.2919 -4.2919 -3.7181 -3.7181 -1.5254 -1.5254 -0.6176 -0.6176 -0.5108 -0.5108 -0.4085 -0.4085 -0.2619 -0.2619 -0.1389 -0.1389 0.1240 0.1240 0.3700 0.3700 2.5546 2.5546 3.0074 3.0074 3.2049 3.2049 3.7338 3.7338 4.0497 4.0497 7.4324 7.4324 8.7242 8.7242 k = 0.2977 0.3460-0.0377 ( 4160 PWs) bands (ev): -17.7383 -17.7383 -17.7010 -17.7010 -12.4988 -12.4988 -12.2928 -12.2928 -4.8688 -4.8688 -4.8518 -4.8518 -4.2797 -4.2797 -3.7061 -3.7061 -1.5606 -1.5606 -0.6208 -0.6208 -0.5285 -0.5285 -0.3974 -0.3974 -0.2541 -0.2541 -0.1593 -0.1593 0.1183 0.1183 0.3628 0.3628 2.5550 2.5550 3.0139 3.0139 3.2057 3.2057 3.7320 3.7320 4.0297 4.0297 7.5321 7.5321 8.7284 8.7284 k = 0.3091 0.3593-0.0391 ( 4167 PWs) bands (ev): -17.7355 -17.7355 -17.7032 -17.7032 -12.5018 -12.5018 -12.2942 -12.2942 -4.8564 -4.8564 -4.8469 -4.8469 -4.2679 -4.2679 -3.6943 -3.6943 -1.5973 -1.5973 -0.6234 -0.6234 -0.5462 -0.5462 -0.3853 -0.3853 -0.2458 -0.2458 -0.1790 -0.1790 0.1131 0.1131 0.3568 0.3568 2.5551 2.5551 3.0202 3.0202 3.2065 3.2065 3.7297 3.7297 4.0095 4.0095 7.6321 7.6321 8.7301 8.7301 k = 0.3206 0.3726-0.0406 ( 4163 PWs) bands (ev): -17.7327 -17.7327 -17.7052 -17.7052 -12.5048 -12.5048 -12.2954 -12.2954 -4.8605 -4.8605 -4.8255 -4.8255 -4.2567 -4.2567 -3.6827 -3.6827 -1.6349 -1.6349 -0.6259 -0.6259 -0.5635 -0.5635 -0.3728 -0.3728 -0.2374 -0.2374 -0.1975 -0.1975 0.1083 0.1083 0.3521 0.3521 2.5551 2.5551 3.0265 3.0265 3.2074 3.2074 3.7271 3.7271 3.9893 3.9893 7.7320 7.7320 8.7293 8.7293 k = 0.3320 0.3859-0.0420 ( 4161 PWs) bands (ev): -17.7301 -17.7301 -17.7072 -17.7072 -12.5078 -12.5078 -12.2965 -12.2965 -4.8640 -4.8640 -4.8045 -4.8045 -4.2461 -4.2461 -3.6713 -3.6713 -1.6726 -1.6726 -0.6292 -0.6292 -0.5795 -0.5795 -0.3605 -0.3605 -0.2315 -0.2315 -0.2120 -0.2120 0.1039 0.1039 0.3489 0.3489 2.5547 2.5547 3.0325 3.0325 3.2084 3.2084 3.7241 3.7241 3.9691 3.9691 7.8316 7.8316 8.7263 8.7263 k = 0.3435 0.3992-0.0435 ( 4156 PWs) bands (ev): -17.7275 -17.7275 -17.7090 -17.7090 -12.5108 -12.5108 -12.2974 -12.2974 -4.8671 -4.8671 -4.7840 -4.7840 -4.2361 -4.2361 -3.6603 -3.6603 -1.7100 -1.7100 -0.6346 -0.6346 -0.5930 -0.5930 -0.3489 -0.3489 -0.2392 -0.2392 -0.2116 -0.2116 0.1000 0.1000 0.3472 0.3472 2.5543 2.5543 3.0384 3.0384 3.2093 3.2093 3.7206 3.7206 3.9493 3.9493 7.9306 7.9306 8.7215 8.7215 k = 0.3549 0.4125-0.0449 ( 4154 PWs) bands (ev): -17.7251 -17.7251 -17.7109 -17.7109 -12.5137 -12.5137 -12.2982 -12.2982 -4.8697 -4.8697 -4.7642 -4.7642 -4.2267 -4.2267 -3.6497 -3.6497 -1.7466 -1.7466 -0.6439 -0.6439 -0.6021 -0.6021 -0.3385 -0.3385 -0.2537 -0.2537 -0.2030 -0.2030 0.0964 0.0964 0.3473 0.3473 2.5535 2.5535 3.0439 3.0439 3.2102 3.2102 3.7166 3.7166 3.9300 3.9300 8.0285 8.0285 8.7154 8.7154 k = 0.3664 0.4258-0.0464 ( 4152 PWs) bands (ev): -17.7227 -17.7227 -17.7126 -17.7126 -12.5166 -12.5166 -12.2990 -12.2990 -4.8719 -4.8719 -4.7453 -4.7453 -4.2180 -4.2180 -3.6396 -3.6396 -1.7820 -1.7820 -0.6570 -0.6570 -0.6070 -0.6070 -0.3299 -0.3299 -0.2676 -0.2676 -0.1934 -0.1934 0.0933 0.0933 0.3492 0.3492 2.5527 2.5527 3.0493 3.0493 3.2111 3.2111 3.7121 3.7121 3.9116 3.9116 8.1248 8.1248 8.7086 8.7086 k = 0.3778 0.4391-0.0478 ( 4145 PWs) bands (ev): -17.7205 -17.7205 -17.7141 -17.7141 -12.5192 -12.5192 -12.2996 -12.2996 -4.8736 -4.8736 -4.7272 -4.7272 -4.2099 -4.2099 -3.6299 -3.6299 -1.8159 -1.8159 -0.6723 -0.6723 -0.6093 -0.6093 -0.3240 -0.3240 -0.2791 -0.2791 -0.1839 -0.1839 0.0905 0.0905 0.3527 0.3527 2.5516 2.5516 3.0543 3.0543 3.2121 3.2121 3.7070 3.7070 3.8943 3.8943 8.2187 8.2187 8.7019 8.7019 k = 0.3893 0.4524-0.0493 ( 4145 PWs) bands (ev): -17.7185 -17.7185 -17.7156 -17.7156 -12.5218 -12.5218 -12.3002 -12.3002 -4.8749 -4.8749 -4.7102 -4.7102 -4.2025 -4.2025 -3.6209 -3.6209 -1.8478 -1.8478 -0.6884 -0.6884 -0.6103 -0.6103 -0.3224 -0.3224 -0.2863 -0.2863 -0.1751 -0.1751 0.0880 0.0880 0.3577 0.3577 2.5504 2.5504 3.0590 3.0590 3.2129 3.2129 3.7013 3.7013 3.8783 3.8783 8.3088 8.3088 8.6969 8.6969 k = 0.4007 0.4657-0.0507 ( 4142 PWs) bands (ev): -17.7170 -17.7170 -17.7166 -17.7166 -12.5241 -12.5241 -12.3007 -12.3007 -4.8758 -4.8758 -4.6943 -4.6943 -4.1957 -4.1957 -3.6125 -3.6125 -1.8775 -1.8775 -0.7045 -0.7045 -0.6108 -0.6108 -0.3261 -0.3261 -0.2880 -0.2880 -0.1672 -0.1672 0.0859 0.0859 0.3641 0.3641 2.5492 2.5492 3.0634 3.0634 3.2137 3.2137 3.6949 3.6949 3.8640 3.8640 8.3925 8.3925 8.6961 8.6961 k = 0.4122 0.4790-0.0522 ( 4146 PWs) bands (ev): -17.7182 -17.7182 -17.7149 -17.7149 -12.5262 -12.5262 -12.3011 -12.3011 -4.8763 -4.8763 -4.6797 -4.6797 -4.1896 -4.1896 -3.6048 -3.6048 -1.9048 -1.9048 -0.7203 -0.7203 -0.6110 -0.6110 -0.3328 -0.3328 -0.2863 -0.2863 -0.1605 -0.1605 0.0842 0.0842 0.3716 0.3716 2.5478 2.5478 3.0674 3.0674 3.2144 3.2144 3.6879 3.6879 3.8515 3.8515 8.4649 8.4649 8.7040 8.7040 k = 0.4236 0.4924-0.0536 ( 4147 PWs) bands (ev): -17.7193 -17.7193 -17.7134 -17.7134 -12.5282 -12.5282 -12.3016 -12.3016 -4.8764 -4.8764 -4.6664 -4.6664 -4.1842 -4.1842 -3.5979 -3.5979 -1.9294 -1.9294 -0.7355 -0.7355 -0.6111 -0.6111 -0.3400 -0.3400 -0.2836 -0.2836 -0.1548 -0.1548 0.0827 0.0827 0.3796 0.3796 2.5465 2.5465 3.0710 3.0710 3.2150 3.2150 3.6804 3.6804 3.8410 3.8410 8.5184 8.5184 8.7282 8.7282 k = 0.4351 0.5057-0.0551 ( 4147 PWs) bands (ev): -17.7203 -17.7203 -17.7120 -17.7120 -12.5298 -12.5298 -12.3020 -12.3020 -4.8763 -4.8763 -4.6546 -4.6546 -4.1794 -4.1794 -3.5917 -3.5917 -1.9513 -1.9513 -0.7499 -0.7499 -0.6114 -0.6114 -0.3466 -0.3466 -0.2809 -0.2809 -0.1504 -0.1504 0.0815 0.0815 0.3879 0.3879 2.5452 2.5452 3.0744 3.0744 3.2156 3.2156 3.6725 3.6725 3.8327 3.8327 8.5484 8.5484 8.7724 8.7724 k = 0.4351 0.5057-0.0551 ( 4147 PWs) bands (ev): -17.7203 -17.7203 -17.7120 -17.7120 -12.5298 -12.5298 -12.3020 -12.3020 -4.8763 -4.8763 -4.6546 -4.6546 -4.1794 -4.1794 -3.5917 -3.5917 -1.9513 -1.9513 -0.7499 -0.7499 -0.6114 -0.6114 -0.3466 -0.3466 -0.2809 -0.2809 -0.1504 -0.1504 0.0815 0.0815 0.3879 0.3879 2.5452 2.5452 3.0744 3.0744 3.2156 3.2156 3.6725 3.6725 3.8327 3.8327 8.5484 8.5484 8.7724 8.7724 k = 0.4368 0.5076-0.0373 ( 4145 PWs) bands (ev): -17.7200 -17.7200 -17.7118 -17.7118 -12.5279 -12.5279 -12.2999 -12.2999 -4.8815 -4.8815 -4.6569 -4.6569 -4.1834 -4.1834 -3.5918 -3.5918 -1.9460 -1.9460 -0.7444 -0.7444 -0.6181 -0.6181 -0.3484 -0.3484 -0.2869 -0.2869 -0.1480 -0.1480 0.0882 0.0882 0.3775 0.3775 2.5538 2.5538 3.0701 3.0701 3.2153 3.2153 3.6799 3.6799 3.8292 3.8292 8.5560 8.5560 8.7794 8.7794 k = 0.4384 0.5095-0.0196 ( 4134 PWs) bands (ev): -17.7197 -17.7197 -17.7114 -17.7114 -12.5253 -12.5253 -12.2974 -12.2974 -4.8872 -4.8872 -4.6594 -4.6594 -4.1881 -4.1881 -3.5918 -3.5918 -1.9398 -1.9398 -0.7423 -0.7423 -0.6278 -0.6278 -0.3479 -0.3479 -0.2960 -0.2960 -0.1466 -0.1466 0.0971 0.0971 0.3659 0.3659 2.5649 2.5649 3.0652 3.0652 3.2145 3.2145 3.6851 3.6851 3.8283 3.8283 8.5667 8.5667 8.7908 8.7908 k = 0.4401 0.5115-0.0018 ( 4131 PWs) bands (ev): -17.7192 -17.7192 -17.7109 -17.7109 -12.5219 -12.5219 -12.2945 -12.2945 -4.8934 -4.8934 -4.6622 -4.6622 -4.1934 -4.1934 -3.5915 -3.5915 -1.9327 -1.9327 -0.7439 -0.7439 -0.6402 -0.6402 -0.3450 -0.3450 -0.3086 -0.3086 -0.1459 -0.1459 0.1081 0.1081 0.3534 0.3534 2.5781 2.5781 3.0596 3.0596 3.2132 3.2132 3.6875 3.6875 3.8309 3.8309 8.5795 8.5795 8.8058 8.8058 k = 0.4417 0.5134 0.0159 ( 4133 PWs) bands (ev): -17.7186 -17.7186 -17.7103 -17.7103 -12.5178 -12.5178 -12.2911 -12.2911 -4.9000 -4.9000 -4.6651 -4.6651 -4.1994 -4.1994 -3.5910 -3.5910 -1.9250 -1.9250 -0.7489 -0.7489 -0.6551 -0.6551 -0.3410 -0.3410 -0.3234 -0.3234 -0.1461 -0.1461 0.1210 0.1210 0.3407 0.3407 2.5931 2.5931 3.0534 3.0534 3.2114 3.2114 3.6867 3.6867 3.8373 3.8373 8.5933 8.5933 8.8236 8.8237 k = 0.4434 0.5153 0.0337 ( 4137 PWs) bands (ev): -17.7179 -17.7179 -17.7097 -17.7097 -12.5131 -12.5131 -12.2873 -12.2873 -4.9071 -4.9071 -4.6682 -4.6682 -4.2060 -4.2060 -3.5904 -3.5904 -1.9165 -1.9165 -0.7572 -0.7572 -0.6721 -0.6721 -0.3502 -0.3502 -0.3266 -0.3266 -0.1470 -0.1470 0.1357 0.1357 0.3281 0.3281 2.6096 2.6096 3.0466 3.0466 3.2091 3.2091 3.6829 3.6829 3.8474 3.8474 8.6065 8.6065 8.8438 8.8438 k = 0.4451 0.5173 0.0514 ( 4137 PWs) bands (ev): -17.7171 -17.7171 -17.7089 -17.7089 -12.5077 -12.5077 -12.2831 -12.2831 -4.9146 -4.9146 -4.6715 -4.6715 -4.2133 -4.2133 -3.5896 -3.5896 -1.9075 -1.9075 -0.7685 -0.7685 -0.6910 -0.6910 -0.3740 -0.3740 -0.3169 -0.3169 -0.1486 -0.1486 0.1521 0.1521 0.3162 0.3162 2.6272 2.6272 3.0391 3.0391 3.2065 3.2065 3.6770 3.6770 3.8607 3.8607 8.6169 8.6169 8.8658 8.8658 k = 0.4467 0.5192 0.0692 ( 4138 PWs) bands (ev): -17.7163 -17.7163 -17.7081 -17.7081 -12.5016 -12.5016 -12.2785 -12.2785 -4.9225 -4.9225 -4.6748 -4.6748 -4.2213 -4.2213 -3.5886 -3.5886 -1.8980 -1.8980 -0.7822 -0.7822 -0.7115 -0.7115 -0.4030 -0.4030 -0.3042 -0.3042 -0.1508 -0.1508 0.1700 0.1700 0.3053 0.3053 2.6455 2.6455 3.0310 3.0310 3.2034 3.2034 3.6696 3.6696 3.8766 3.8766 8.6219 8.6219 8.8899 8.8899 k = 0.4484 0.5211 0.0870 ( 4144 PWs) bands (ev): -17.7153 -17.7153 -17.7072 -17.7072 -12.4950 -12.4950 -12.2735 -12.2735 -4.9307 -4.9307 -4.6783 -4.6783 -4.2299 -4.2299 -3.5874 -3.5874 -1.8882 -1.8882 -0.7981 -0.7981 -0.7334 -0.7334 -0.4360 -0.4360 -0.2895 -0.2895 -0.1537 -0.1537 0.1892 0.1892 0.2955 0.2955 2.6642 2.6642 3.0224 3.0224 3.2000 3.2000 3.6615 3.6615 3.8943 3.8943 8.6187 8.6187 8.9164 8.9164 k = 0.4501 0.5231 0.1047 ( 4146 PWs) bands (ev): -17.7142 -17.7142 -17.7062 -17.7062 -12.4878 -12.4878 -12.2682 -12.2682 -4.9392 -4.9392 -4.6820 -4.6820 -4.2392 -4.2392 -3.5861 -3.5861 -1.8781 -1.8781 -0.8158 -0.8158 -0.7563 -0.7563 -0.4725 -0.4725 -0.2732 -0.2732 -0.1572 -0.1572 0.2096 0.2096 0.2869 0.2869 2.6830 2.6830 3.0132 3.0132 3.1962 3.1962 3.6534 3.6534 3.9134 3.9134 8.6048 8.6048 8.9287 8.9287 k = 0.4517 0.5250 0.1225 ( 4138 PWs) bands (ev): -17.7131 -17.7131 -17.7051 -17.7051 -12.4800 -12.4800 -12.2626 -12.2626 -4.9480 -4.9480 -4.6857 -4.6857 -4.2491 -4.2491 -3.5846 -3.5846 -1.8678 -1.8678 -0.8348 -0.8348 -0.7801 -0.7801 -0.5118 -0.5118 -0.2557 -0.2557 -0.1612 -0.1612 0.2308 0.2308 0.2796 0.2796 2.7019 2.7019 3.0034 3.0034 3.1922 3.1922 3.6457 3.6457 3.9334 3.9334 8.5791 8.5791 8.8850 8.8850 k = 0.4534 0.5269 0.1402 ( 4134 PWs) bands (ev): -17.7119 -17.7119 -17.7040 -17.7040 -12.4717 -12.4717 -12.2566 -12.2566 -4.9571 -4.9571 -4.6895 -4.6895 -4.2596 -4.2596 -3.5830 -3.5830 -1.8576 -1.8576 -0.8550 -0.8550 -0.8047 -0.8047 -0.5534 -0.5534 -0.2372 -0.2372 -0.1657 -0.1657 0.2520 0.2520 0.2744 0.2744 2.7204 2.7204 2.9932 2.9932 3.1879 3.1879 3.6389 3.6389 3.9540 3.9540 8.5416 8.5416 8.8379 8.8379 k = 0.4551 0.5289 0.1580 ( 4127 PWs) bands (ev): -17.7106 -17.7106 -17.7028 -17.7028 -12.4629 -12.4629 -12.2504 -12.2504 -4.9663 -4.9663 -4.6934 -4.6934 -4.2708 -4.2708 -3.5812 -3.5812 -1.8475 -1.8475 -0.8761 -0.8761 -0.8299 -0.8299 -0.5964 -0.5964 -0.2180 -0.2180 -0.1705 -0.1705 0.2632 0.2632 0.2808 0.2808 2.7385 2.7385 2.9824 2.9824 3.1835 3.1835 3.6332 3.6332 3.9749 3.9749 8.4933 8.4933 8.7881 8.7881 k = 0.4567 0.5308 0.1757 ( 4125 PWs) bands (ev): -17.7092 -17.7092 -17.7016 -17.7016 -12.4537 -12.4537 -12.2439 -12.2439 -4.9758 -4.9758 -4.6974 -4.6974 -4.2825 -4.2825 -3.5794 -3.5794 -1.8376 -1.8376 -0.8981 -0.8981 -0.8558 -0.8558 -0.6399 -0.6399 -0.1988 -0.1988 -0.1751 -0.1751 0.2604 0.2604 0.3026 0.3026 2.7559 2.7559 2.9712 2.9712 3.1788 3.1788 3.6288 3.6288 3.9959 3.9959 8.4359 8.4359 8.7360 8.7360 k = 0.4584 0.5327 0.1935 ( 4134 PWs) bands (ev): -17.7078 -17.7078 -17.7003 -17.7003 -12.4441 -12.4441 -12.2372 -12.2372 -4.9855 -4.9855 -4.7014 -4.7014 -4.2949 -4.2949 -3.5774 -3.5774 -1.8282 -1.8282 -0.9210 -0.9210 -0.8821 -0.8821 -0.6832 -0.6832 -0.1876 -0.1876 -0.1716 -0.1716 0.2566 0.2566 0.3266 0.3266 2.7726 2.7726 2.9596 2.9596 3.1740 3.1740 3.6260 3.6260 4.0166 4.0166 8.3711 8.3711 8.6817 8.6817 k = 0.4601 0.5347 0.2112 ( 4138 PWs) bands (ev): -17.7064 -17.7064 -17.6990 -17.6990 -12.4342 -12.4342 -12.2303 -12.2303 -4.9953 -4.9953 -4.7055 -4.7055 -4.3078 -4.3078 -3.5753 -3.5753 -1.8193 -1.8193 -0.9449 -0.9449 -0.9088 -0.9088 -0.7252 -0.7252 -0.1915 -0.1915 -0.1530 -0.1530 0.2531 0.2531 0.3512 0.3512 2.7884 2.7884 2.9477 2.9477 3.1691 3.1691 3.6248 3.6248 4.0370 4.0370 8.3008 8.3008 8.6257 8.6257 k = 0.4617 0.5366 0.2290 ( 4140 PWs) bands (ev): -17.7049 -17.7049 -17.6976 -17.6976 -12.4239 -12.4239 -12.2233 -12.2233 -5.0051 -5.0051 -4.7096 -4.7096 -4.3213 -4.3213 -3.5732 -3.5732 -1.8112 -1.8112 -0.9704 -0.9704 -0.9355 -0.9355 -0.7650 -0.7650 -0.1981 -0.1981 -0.1317 -0.1317 0.2501 0.2501 0.3761 0.3761 2.8031 2.8031 2.9356 2.9356 3.1643 3.1643 3.6253 3.6253 4.0569 4.0569 8.2264 8.2264 8.5681 8.5681 k = 0.4634 0.5386 0.2468 ( 4142 PWs) bands (ev): -17.7034 -17.7034 -17.6963 -17.6963 -12.4135 -12.4135 -12.2161 -12.2161 -5.0151 -5.0151 -4.7138 -4.7138 -4.3352 -4.3352 -3.5709 -3.5709 -1.8039 -1.8039 -0.9984 -0.9984 -0.9616 -0.9616 -0.8016 -0.8016 -0.2055 -0.2055 -0.1098 -0.1098 0.2476 0.2476 0.4011 0.4011 2.8166 2.8166 2.9236 2.9236 3.1594 3.1594 3.6276 3.6276 4.0761 4.0761 8.1494 8.1494 8.5093 8.5093 k = 0.4651 0.5405 0.2645 ( 4140 PWs) bands (ev): -17.7019 -17.7019 -17.6949 -17.6949 -12.4028 -12.4028 -12.2088 -12.2088 -5.0250 -5.0250 -4.7179 -4.7179 -4.3496 -4.3496 -3.5686 -3.5686 -1.7975 -1.7975 -1.0295 -1.0295 -0.9865 -0.9865 -0.8344 -0.8344 -0.2135 -0.2135 -0.0876 -0.0876 0.2457 0.2457 0.4262 0.4262 2.8284 2.8284 2.9120 2.9120 3.1546 3.1546 3.6316 3.6316 4.0946 4.0946 8.0709 8.0709 8.4497 8.4497 k = 0.4667 0.5424 0.2823 ( 4142 PWs) bands (ev): -17.7003 -17.7003 -17.6935 -17.6935 -12.3920 -12.3920 -12.2015 -12.2015 -5.0349 -5.0349 -4.7220 -4.7220 -4.3643 -4.3643 -3.5663 -3.5663 -1.7922 -1.7922 -1.0637 -1.0637 -1.0098 -1.0098 -0.8630 -0.8630 -0.2219 -0.2219 -0.0652 -0.0652 0.2443 0.2443 0.4511 0.4511 2.8378 2.8378 2.9018 2.9018 3.1499 3.1499 3.6372 3.6372 4.1121 4.1121 7.9919 7.9919 8.3895 8.3895 k = 0.4684 0.5444 0.3000 ( 4144 PWs) bands (ev): -17.6988 -17.6988 -17.6921 -17.6921 -12.3811 -12.3811 -12.1942 -12.1942 -5.0447 -5.0447 -4.7261 -4.7261 -4.3794 -4.3794 -3.5639 -3.5639 -1.7880 -1.7880 -1.1004 -1.1004 -1.0318 -1.0318 -0.8875 -0.8875 -0.2308 -0.2308 -0.0426 -0.0426 0.2435 0.2435 0.4758 0.4758 2.8428 2.8428 2.8947 2.8947 3.1454 3.1454 3.6444 3.6444 4.1287 4.1287 7.9132 7.9132 8.3291 8.3291 k = 0.4700 0.5463 0.3178 ( 4148 PWs) bands (ev): -17.6972 -17.6972 -17.6907 -17.6907 -12.3702 -12.3702 -12.1869 -12.1869 -5.0544 -5.0544 -4.7301 -4.7301 -4.3947 -4.3947 -3.5615 -3.5615 -1.7850 -1.7850 -1.1385 -1.1385 -1.0527 -1.0527 -0.9083 -0.9083 -0.2401 -0.2401 -0.0201 -0.0201 0.2433 0.2433 0.5002 0.5002 2.8414 2.8414 2.8930 2.8930 3.1410 3.1410 3.6530 3.6530 4.1443 4.1443 7.8355 7.8355 8.2688 8.2688 k = 0.4717 0.5482 0.3355 ( 4150 PWs) bands (ev): -17.6957 -17.6957 -17.6893 -17.6893 -12.3594 -12.3594 -12.1797 -12.1797 -5.0640 -5.0640 -4.7341 -4.7341 -4.4102 -4.4102 -3.5591 -3.5591 -1.7832 -1.7832 -1.1771 -1.1771 -1.0727 -1.0727 -0.9258 -0.9258 -0.2497 -0.2497 0.0023 0.0023 0.2438 0.2438 0.5240 0.5240 2.8339 2.8339 2.8964 2.8964 3.1368 3.1368 3.6628 3.6628 4.1589 4.1589 7.7593 7.7593 8.2090 8.2090 k = 0.4734 0.5502 0.3533 ( 4144 PWs) bands (ev): -17.6942 -17.6942 -17.6879 -17.6879 -12.3486 -12.3486 -12.1725 -12.1725 -5.0734 -5.0734 -4.7379 -4.7379 -4.4257 -4.4257 -3.5567 -3.5567 -1.7826 -1.7826 -1.2156 -1.2156 -1.0917 -1.0917 -0.9403 -0.9403 -0.2596 -0.2596 0.0244 0.0244 0.2450 0.2450 0.5473 0.5473 2.8229 2.8229 2.9024 2.9024 3.1329 3.1329 3.6739 3.6739 4.1723 4.1723 7.6852 7.6852 8.1500 8.1500 k = 0.4750 0.5521 0.3711 ( 4146 PWs) bands (ev): -17.6927 -17.6927 -17.6866 -17.6866 -12.3380 -12.3380 -12.1655 -12.1655 -5.0826 -5.0826 -4.7417 -4.7417 -4.4413 -4.4413 -3.5544 -3.5544 -1.7831 -1.7831 -1.2534 -1.2534 -1.1099 -1.1099 -0.9522 -0.9522 -0.2698 -0.2698 0.0463 0.0463 0.2469 0.2469 0.5699 0.5699 2.8104 2.8104 2.9091 2.9091 3.1293 3.1293 3.6858 3.6858 4.1847 4.1847 7.6135 7.6135 8.0921 8.0921 k = 0.4767 0.5540 0.3888 ( 4143 PWs) bands (ev): -17.6912 -17.6912 -17.6852 -17.6852 -12.3276 -12.3276 -12.1586 -12.1586 -5.0915 -5.0915 -4.7454 -4.7454 -4.4568 -4.4568 -3.5521 -3.5521 -1.7848 -1.7848 -1.2900 -1.2900 -1.1272 -1.1272 -0.9618 -0.9618 -0.2801 -0.2801 0.0678 0.0678 0.2495 0.2495 0.5917 0.5917 2.7972 2.7972 2.9158 2.9158 3.1259 3.1259 3.6986 3.6986 4.1960 4.1960 7.5448 7.5448 8.0356 8.0356 k = 0.4784 0.5560 0.4066 ( 4142 PWs) bands (ev): -17.6898 -17.6898 -17.6840 -17.6840 -12.3174 -12.3174 -12.1519 -12.1519 -5.1001 -5.1001 -4.7490 -4.7490 -4.4721 -4.4721 -3.5499 -3.5499 -1.7874 -1.7874 -1.3252 -1.3252 -1.1436 -1.1436 -0.9695 -0.9695 -0.2905 -0.2905 0.0888 0.0888 0.2528 0.2528 0.6126 0.6126 2.7838 2.7838 2.9220 2.9220 3.1228 3.1228 3.7119 3.7119 4.2062 4.2062 7.4792 7.4792 7.9809 7.9809 k = 0.4800 0.5579 0.4243 ( 4142 PWs) bands (ev): -17.6885 -17.6885 -17.6827 -17.6827 -12.3076 -12.3076 -12.1455 -12.1455 -5.1083 -5.1083 -4.7524 -4.7524 -4.4871 -4.4871 -3.5477 -3.5477 -1.7908 -1.7908 -1.3586 -1.3586 -1.1591 -1.1591 -0.9754 -0.9754 -0.3009 -0.3009 0.1091 0.1091 0.2567 0.2567 0.6325 0.6325 2.7703 2.7703 2.9277 2.9277 3.1200 3.1200 3.7255 3.7255 4.2154 4.2154 7.4170 7.4170 7.9282 7.9282 k = 0.4817 0.5598 0.4421 ( 4146 PWs) bands (ev): -17.6872 -17.6872 -17.6816 -17.6816 -12.2982 -12.2982 -12.1394 -12.1394 -5.1162 -5.1162 -4.7557 -4.7557 -4.5017 -4.5017 -3.5456 -3.5456 -1.7949 -1.7949 -1.3901 -1.3901 -1.1736 -1.1736 -0.9797 -0.9797 -0.3112 -0.3112 0.1286 0.1286 0.2611 0.2611 0.6514 0.6514 2.7571 2.7571 2.9327 2.9327 3.1174 3.1174 3.7393 3.7393 4.2235 4.2235 7.3585 7.3585 7.8778 7.8778 k = 0.4834 0.5618 0.4598 ( 4150 PWs) bands (ev): -17.6859 -17.6859 -17.6805 -17.6805 -12.2892 -12.2892 -12.1335 -12.1335 -5.1236 -5.1236 -4.7588 -4.7588 -4.5157 -4.5157 -3.5437 -3.5437 -1.7995 -1.7995 -1.4196 -1.4196 -1.1872 -1.1872 -0.9828 -0.9828 -0.3213 -0.3213 0.1473 0.1473 0.2661 0.2661 0.6692 0.6692 2.7443 2.7443 2.9372 2.9372 3.1152 3.1152 3.7531 3.7531 4.2307 4.2307 7.3039 7.3039 7.8300 7.8300 k = 0.4850 0.5637 0.4776 ( 4143 PWs) bands (ev): -17.6848 -17.6848 -17.6794 -17.6794 -12.2808 -12.2808 -12.1280 -12.1280 -5.1306 -5.1306 -4.7618 -4.7618 -4.5292 -4.5292 -3.5418 -3.5418 -1.8045 -1.8045 -1.4468 -1.4468 -1.1997 -1.1997 -0.9848 -0.9848 -0.3311 -0.3311 0.1649 0.1649 0.2714 0.2714 0.6858 0.6858 2.7320 2.7320 2.9410 2.9410 3.1133 3.1133 3.7666 3.7666 4.2370 4.2370 7.2533 7.2533 7.7850 7.7850 k = 0.4867 0.5656 0.4953 ( 4143 PWs) bands (ev): -17.6837 -17.6837 -17.6784 -17.6784 -12.2728 -12.2728 -12.1228 -12.1228 -5.1371 -5.1371 -4.7645 -4.7645 -4.5419 -4.5419 -3.5401 -3.5401 -1.8097 -1.8097 -1.4719 -1.4719 -1.2112 -1.2112 -0.9859 -0.9859 -0.3405 -0.3405 0.1815 0.1815 0.2771 0.2771 0.7011 0.7011 2.7203 2.7203 2.9442 2.9442 3.1116 3.1116 3.7796 3.7796 4.2425 4.2425 7.2069 7.2069 7.7431 7.7431 k = 0.4884 0.5676 0.5131 ( 4147 PWs) bands (ev): -17.6827 -17.6827 -17.6775 -17.6775 -12.2655 -12.2655 -12.1181 -12.1181 -5.1430 -5.1430 -4.7671 -4.7671 -4.5538 -4.5538 -3.5385 -3.5385 -1.8149 -1.8149 -1.4946 -1.4946 -1.2217 -1.2217 -0.9863 -0.9863 -0.3494 -0.3494 0.1967 0.1967 0.2828 0.2828 0.7152 0.7152 2.7093 2.7093 2.9469 2.9469 3.1101 3.1101 3.7920 3.7920 4.2472 4.2472 7.1647 7.1647 7.7045 7.7045 k = 0.4900 0.5695 0.5309 ( 4154 PWs) bands (ev): -17.6818 -17.6818 -17.6767 -17.6767 -12.2588 -12.2588 -12.1138 -12.1138 -5.1485 -5.1485 -4.7694 -4.7694 -4.5647 -4.5647 -3.5370 -3.5370 -1.8200 -1.8200 -1.5150 -1.5150 -1.2310 -1.2310 -0.9861 -0.9861 -0.3577 -0.3577 0.2107 0.2107 0.2886 0.2886 0.7278 0.7278 2.6992 2.6992 2.9491 2.9491 3.1088 3.1088 3.8035 3.8035 4.2511 4.2511 7.1268 7.1268 7.6693 7.6693 k = 0.4917 0.5714 0.5486 ( 4156 PWs) bands (ev): -17.6810 -17.6810 -17.6760 -17.6760 -12.2528 -12.2528 -12.1099 -12.1099 -5.1533 -5.1533 -4.7715 -4.7715 -4.5746 -4.5746 -3.5357 -3.5357 -1.8248 -1.8248 -1.5331 -1.5331 -1.2393 -1.2393 -0.9856 -0.9856 -0.3652 -0.3652 0.2231 0.2231 0.2943 0.2943 0.7390 0.7390 2.6899 2.6899 2.9509 2.9509 3.1078 3.1078 3.8141 3.8141 4.2545 4.2545 7.0934 7.0934 7.6378 7.6378 k = 0.4934 0.5734 0.5664 ( 4152 PWs) bands (ev): -17.6802 -17.6802 -17.6754 -17.6754 -12.2475 -12.2475 -12.1065 -12.1065 -5.1576 -5.1576 -4.7734 -4.7734 -4.5834 -4.5834 -3.5346 -3.5346 -1.8293 -1.8293 -1.5486 -1.5486 -1.2465 -1.2465 -0.9848 -0.9848 -0.3719 -0.3719 0.2340 0.2340 0.2996 0.2996 0.7488 0.7488 2.6817 2.6817 2.9523 2.9523 3.1070 3.1070 3.8235 3.8235 4.2573 4.2573 7.0643 7.0643 7.6102 7.6102 k = 0.4950 0.5753 0.5841 ( 4160 PWs) bands (ev): -17.6796 -17.6796 -17.6748 -17.6748 -12.2429 -12.2429 -12.1036 -12.1036 -5.1612 -5.1612 -4.7750 -4.7750 -4.5910 -4.5910 -3.5337 -3.5337 -1.8332 -1.8332 -1.5618 -1.5618 -1.2525 -1.2525 -0.9839 -0.9839 -0.3778 -0.3778 0.2432 0.2432 0.3045 0.3045 0.7571 0.7571 2.6746 2.6746 2.9534 2.9534 3.1063 3.1063 3.8317 3.8317 4.2595 4.2595 7.0397 7.0397 7.5866 7.5866 k = 0.4967 0.5772 0.6019 ( 4158 PWs) bands (ev): -17.6791 -17.6791 -17.6744 -17.6744 -12.2392 -12.2392 -12.1012 -12.1012 -5.1642 -5.1642 -4.7763 -4.7763 -4.5973 -4.5973 -3.5329 -3.5329 -1.8366 -1.8366 -1.5726 -1.5726 -1.2574 -1.2574 -0.9830 -0.9830 -0.3826 -0.3826 0.2508 0.2508 0.3087 0.3087 0.7639 0.7639 2.6687 2.6687 2.9542 2.9542 3.1058 3.1058 3.8385 3.8385 4.2613 4.2613 7.0196 7.0196 7.5670 7.5670 k = 0.4983 0.5792 0.6196 ( 4160 PWs) bands (ev): -17.6787 -17.6787 -17.6741 -17.6741 -12.2363 -12.2363 -12.0993 -12.0993 -5.1666 -5.1666 -4.7774 -4.7774 -4.6024 -4.6024 -3.5323 -3.5323 -1.8392 -1.8392 -1.5809 -1.5809 -1.2611 -1.2611 -0.9821 -0.9821 -0.3864 -0.3864 0.2567 0.2567 0.3122 0.3122 0.7693 0.7693 2.6640 2.6640 2.9548 2.9548 3.1055 3.1055 3.8437 3.8437 4.2626 4.2626 7.0039 7.0039 7.5517 7.5517 k = 0.5000 0.5811 0.6374 ( 4159 PWs) bands (ev): -17.6784 -17.6784 -17.6738 -17.6738 -12.2342 -12.2342 -12.0979 -12.0979 -5.1683 -5.1683 -4.7783 -4.7783 -4.6060 -4.6060 -3.5319 -3.5319 -1.8412 -1.8412 -1.5868 -1.5868 -1.2637 -1.2637 -0.9813 -0.9813 -0.3891 -0.3891 0.2609 0.2609 0.3148 0.3148 0.7730 0.7730 2.6605 2.6605 2.9552 2.9552 3.1052 3.1052 3.8474 3.8474 4.2636 4.2636 6.9928 6.9928 7.5407 7.5407 k = 0.5017 0.5831 0.6552 ( 4156 PWs) bands (ev): -17.6783 -17.6783 -17.6737 -17.6737 -12.2329 -12.2329 -12.0971 -12.0971 -5.1693 -5.1693 -4.7789 -4.7789 -4.6082 -4.6082 -3.5317 -3.5317 -1.8423 -1.8423 -1.5903 -1.5903 -1.2651 -1.2651 -0.9807 -0.9807 -0.3907 -0.3907 0.2635 0.2635 0.3163 0.3163 0.7753 0.7753 2.6584 2.6584 2.9554 2.9554 3.1052 3.1052 3.8495 3.8495 4.2642 4.2642 6.9861 6.9861 7.5340 7.5340 k = 0.5033 0.5850 0.6729 ( 4158 PWs) bands (ev): -17.6782 -17.6782 -17.6736 -17.6736 -12.2325 -12.2325 -12.0969 -12.0969 -5.1697 -5.1697 -4.7792 -4.7792 -4.6090 -4.6090 -3.5317 -3.5317 -1.8427 -1.8427 -1.5913 -1.5913 -1.2653 -1.2653 -0.9803 -0.9803 -0.3911 -0.3911 0.2644 0.2644 0.3168 0.3168 0.7760 0.7760 2.6577 2.6577 2.9555 2.9555 3.1052 3.1052 3.8499 3.8499 4.2645 4.2645 6.9838 6.9838 7.5318 7.5318 k = 0.5033 0.5850 0.6729 ( 4158 PWs) bands (ev): -17.6782 -17.6782 -17.6736 -17.6736 -12.2325 -12.2325 -12.0969 -12.0969 -5.1697 -5.1697 -4.7792 -4.7792 -4.6090 -4.6090 -3.5317 -3.5317 -1.8427 -1.8427 -1.5913 -1.5913 -1.2653 -1.2653 -0.9803 -0.9803 -0.3911 -0.3911 0.2644 0.2644 0.3168 0.3168 0.7760 0.7760 2.6577 2.6577 2.9555 2.9555 3.1052 3.1052 3.8499 3.8499 4.2645 4.2645 6.9838 6.9838 7.5318 7.5318 k = 0.4936 0.5737 0.6808 ( 4152 PWs) bands (ev): -17.6782 -17.6782 -17.6736 -17.6736 -12.2325 -12.2325 -12.0970 -12.0970 -5.1694 -5.1694 -4.7791 -4.7791 -4.6087 -4.6087 -3.5317 -3.5317 -1.8424 -1.8424 -1.5912 -1.5912 -1.2655 -1.2655 -0.9809 -0.9809 -0.3913 -0.3913 0.2641 0.2641 0.3167 0.3167 0.7757 0.7757 2.6580 2.6580 2.9555 2.9555 3.1052 3.1052 3.8500 3.8500 4.2642 4.2642 6.9847 6.9847 7.5330 7.5330 k = 0.4838 0.5623 0.6887 ( 4152 PWs) bands (ev): -17.6781 -17.6781 -17.6738 -17.6738 -12.2324 -12.2324 -12.0975 -12.0975 -5.1679 -5.1679 -4.7790 -4.7790 -4.6071 -4.6071 -3.5318 -3.5318 -1.8406 -1.8406 -1.5913 -1.5913 -1.2661 -1.2661 -0.9843 -0.9843 -0.3928 -0.3928 0.2630 0.2630 0.3161 0.3161 0.7741 0.7741 2.6591 2.6591 2.9555 2.9555 3.1054 3.1054 3.8499 3.8499 4.2627 4.2627 6.9890 6.9890 7.5388 7.5388 k = 0.4741 0.5510 0.6965 ( 4152 PWs) bands (ev): -17.6779 -17.6779 -17.6740 -17.6740 -12.2321 -12.2321 -12.0986 -12.0986 -5.1651 -5.1651 -4.7790 -4.7790 -4.6043 -4.6043 -3.5321 -3.5321 -1.8374 -1.8374 -1.5914 -1.5914 -1.2672 -1.2672 -0.9904 -0.9904 -0.3956 -0.3956 0.2611 0.2611 0.3151 0.3151 0.7712 0.7712 2.6610 2.6610 2.9554 2.9554 3.1057 3.1057 3.8497 3.8497 4.2601 4.2601 6.9967 6.9967 7.5493 7.5493 k = 0.4643 0.5397 0.7044 ( 4153 PWs) bands (ev): -17.6777 -17.6777 -17.6743 -17.6743 -12.2316 -12.2316 -12.1000 -12.1000 -5.1611 -5.1611 -4.7790 -4.7790 -4.6003 -4.6003 -3.5324 -3.5324 -1.8328 -1.8328 -1.5916 -1.5916 -1.2687 -1.2687 -0.9991 -0.9991 -0.3996 -0.3996 0.2583 0.2583 0.3136 0.3136 0.7670 0.7670 2.6638 2.6638 2.9552 2.9552 3.1062 3.1062 3.8492 3.8492 4.2562 4.2562 7.0080 7.0080 7.5645 7.5645 k = 0.4546 0.5283 0.7123 ( 4151 PWs) bands (ev): -17.6774 -17.6774 -17.6747 -17.6747 -12.2311 -12.2311 -12.1019 -12.1019 -5.1558 -5.1558 -4.7791 -4.7791 -4.5952 -4.5952 -3.5329 -3.5329 -1.8269 -1.8269 -1.5917 -1.5917 -1.2706 -1.2706 -1.0103 -1.0103 -0.4048 -0.4048 0.2547 0.2547 0.3118 0.3118 0.7615 0.7615 2.6674 2.6674 2.9551 2.9551 3.1069 3.1069 3.8485 3.8485 4.2510 4.2510 7.0230 7.0230 7.5842 7.5842 k = 0.4448 0.5170 0.7201 ( 4148 PWs) bands (ev): -17.6770 -17.6770 -17.6752 -17.6752 -12.2304 -12.2304 -12.1042 -12.1042 -5.1494 -5.1494 -4.7792 -4.7792 -4.5889 -4.5889 -3.5336 -3.5336 -1.8197 -1.8197 -1.5919 -1.5919 -1.2729 -1.2729 -1.0238 -1.0238 -0.4113 -0.4113 0.2503 0.2503 0.3096 0.3096 0.7547 0.7547 2.6717 2.6717 2.9549 2.9549 3.1078 3.1078 3.8475 3.8475 4.2447 4.2447 7.0420 7.0420 7.6085 7.6085 k = 0.4351 0.5057 0.7280 ( 4149 PWs) bands (ev): -17.6765 -17.6765 -17.6758 -17.6758 -12.2295 -12.2295 -12.1069 -12.1069 -5.1417 -5.1417 -4.7794 -4.7794 -4.5814 -4.5814 -3.5343 -3.5343 -1.8114 -1.8114 -1.5919 -1.5919 -1.2754 -1.2754 -1.0395 -1.0395 -0.4191 -0.4191 0.2450 0.2450 0.3070 0.3070 0.7468 0.7468 2.6768 2.6768 2.9547 2.9547 3.1089 3.1089 3.8461 3.8461 4.2371 4.2371 7.0650 7.0650 7.6371 7.6371 k = 0.4253 0.4943 0.7359 ( 4143 PWs) bands (ev): -17.6765 -17.6765 -17.6760 -17.6760 -12.2286 -12.2286 -12.1099 -12.1099 -5.1329 -5.1329 -4.7798 -4.7798 -4.5729 -4.5729 -3.5352 -3.5352 -1.8022 -1.8022 -1.5917 -1.5917 -1.2780 -1.2780 -1.0572 -1.0572 -0.4281 -0.4281 0.2390 0.2390 0.3042 0.3042 0.7376 0.7376 2.6826 2.6826 2.9545 2.9545 3.1102 3.1102 3.8442 3.8442 4.2282 4.2282 7.0924 7.0924 7.6700 7.6700 k = 0.4156 0.4830 0.7438 ( 4142 PWs) bands (ev): -17.6773 -17.6773 -17.6754 -17.6754 -12.2276 -12.2276 -12.1133 -12.1133 -5.1230 -5.1230 -4.7803 -4.7803 -4.5634 -4.5634 -3.5363 -3.5363 -1.7923 -1.7923 -1.5911 -1.5911 -1.2808 -1.2808 -1.0766 -1.0766 -0.4383 -0.4383 0.2321 0.2321 0.3011 0.3011 0.7272 0.7272 2.6890 2.6890 2.9543 2.9543 3.1117 3.1117 3.8418 3.8418 4.2181 4.2181 7.1243 7.1243 7.7071 7.7071 k = 0.4058 0.4717 0.7516 ( 4142 PWs) bands (ev): -17.6781 -17.6781 -17.6747 -17.6747 -12.2265 -12.2265 -12.1170 -12.1170 -5.1120 -5.1120 -4.7809 -4.7809 -4.5529 -4.5529 -3.5375 -3.5375 -1.7820 -1.7820 -1.5898 -1.5898 -1.2836 -1.2836 -1.0975 -1.0975 -0.4497 -0.4497 0.2245 0.2245 0.2977 0.2977 0.7157 0.7157 2.6959 2.6959 2.9541 2.9541 3.1135 3.1135 3.8388 3.8388 4.2068 4.2068 7.1610 7.1610 7.7482 7.7482 k = 0.3961 0.4603 0.7595 ( 4138 PWs) bands (ev): -17.6791 -17.6791 -17.6739 -17.6739 -12.2253 -12.2253 -12.1209 -12.1209 -5.0999 -5.0999 -4.7817 -4.7817 -4.5415 -4.5415 -3.5389 -3.5389 -1.7718 -1.7718 -1.5875 -1.5875 -1.2863 -1.2863 -1.1197 -1.1197 -0.4622 -0.4622 0.2161 0.2161 0.2941 0.2941 0.7030 0.7030 2.7035 2.7035 2.9539 2.9539 3.1155 3.1155 3.8350 3.8350 4.1944 4.1944 7.2024 7.2024 7.7931 7.7931 k = 0.3863 0.4490 0.7674 ( 4131 PWs) bands (ev): -17.6802 -17.6802 -17.6731 -17.6731 -12.2241 -12.2241 -12.1251 -12.1251 -5.0867 -5.0867 -4.7828 -4.7828 -4.5293 -4.5293 -3.5404 -3.5404 -1.7622 -1.7622 -1.5838 -1.5838 -1.2887 -1.2887 -1.1427 -1.1427 -0.4759 -0.4759 0.2071 0.2071 0.2903 0.2903 0.6894 0.6894 2.7116 2.7116 2.9537 2.9537 3.1178 3.1178 3.8305 3.8305 4.1810 4.1810 7.2488 7.2488 7.8418 7.8418 k = 0.3766 0.4377 0.7752 ( 4125 PWs) bands (ev): -17.6813 -17.6813 -17.6722 -17.6722 -12.2230 -12.2230 -12.1294 -12.1294 -5.0726 -5.0726 -4.7841 -4.7841 -4.5162 -4.5162 -3.5421 -3.5421 -1.7539 -1.7539 -1.5782 -1.5782 -1.2909 -1.2909 -1.1662 -1.1662 -0.4907 -0.4907 0.1975 0.1975 0.2863 0.2863 0.6747 0.6747 2.7200 2.7200 2.9535 2.9535 3.1204 3.1204 3.8252 3.8252 4.1666 4.1666 7.3002 7.3002 7.8941 7.8941 k = 0.3668 0.4263 0.7831 ( 4134 PWs) bands (ev): -17.6825 -17.6825 -17.6713 -17.6713 -12.2220 -12.2220 -12.1337 -12.1337 -5.0576 -5.0576 -4.7857 -4.7857 -4.5025 -4.5025 -3.5439 -3.5439 -1.7476 -1.7476 -1.5702 -1.5702 -1.2928 -1.2928 -1.1900 -1.1900 -0.5065 -0.5065 0.1872 0.1872 0.2821 0.2821 0.6592 0.6592 2.7287 2.7287 2.9533 2.9533 3.1233 3.1233 3.8189 3.8189 4.1514 4.1514 7.3565 7.3565 7.9497 7.9497 k = 0.3668 0.4263 0.7831 ( 4134 PWs) bands (ev): -17.6825 -17.6825 -17.6713 -17.6713 -12.2220 -12.2220 -12.1337 -12.1337 -5.0576 -5.0576 -4.7857 -4.7857 -4.5025 -4.5025 -3.5439 -3.5439 -1.7476 -1.7476 -1.5702 -1.5702 -1.2928 -1.2928 -1.1900 -1.1900 -0.5065 -0.5065 0.1872 0.1872 0.2821 0.2821 0.6592 0.6592 2.7287 2.7287 2.9533 2.9533 3.1233 3.1233 3.8189 3.8189 4.1514 4.1514 7.3565 7.3565 7.9497 7.9497 k = 0.3554 0.4130 0.7831 ( 4138 PWs) bands (ev): -17.6840 -17.6840 -17.6698 -17.6698 -12.2187 -12.2187 -12.1371 -12.1371 -5.0428 -5.0428 -4.7912 -4.7912 -4.4918 -4.4918 -3.5472 -3.5472 -1.7477 -1.7477 -1.5581 -1.5581 -1.2914 -1.2914 -1.2117 -1.2117 -0.5253 -0.5253 0.1807 0.1807 0.2755 0.2755 0.6437 0.6437 2.7338 2.7338 2.9536 2.9536 3.1277 3.1277 3.8124 3.8124 4.1368 4.1368 7.4076 7.4076 8.0023 8.0023 k = 0.3439 0.3997 0.7831 ( 4136 PWs) bands (ev): -17.6855 -17.6855 -17.6682 -17.6682 -12.2156 -12.2156 -12.1403 -12.1403 -5.0271 -5.0271 -4.7973 -4.7973 -4.4805 -4.4805 -3.5507 -3.5507 -1.7519 -1.7519 -1.5418 -1.5418 -1.2891 -1.2891 -1.2328 -1.2328 -0.5451 -0.5451 0.1737 0.1737 0.2681 0.2681 0.6272 0.6272 2.7389 2.7389 2.9540 2.9540 3.1325 3.1325 3.8058 3.8058 4.1214 4.1214 7.4630 7.4630 8.0582 8.0582 k = 0.3324 0.3864 0.7831 ( 4132 PWs) bands (ev): -17.6872 -17.6872 -17.6666 -17.6666 -12.2129 -12.2129 -12.1431 -12.1431 -5.0107 -5.0107 -4.8040 -4.8040 -4.4687 -4.4687 -3.5544 -3.5544 -1.7596 -1.7596 -1.5218 -1.5218 -1.2860 -1.2860 -1.2528 -1.2528 -0.5658 -0.5658 0.1663 0.1663 0.2598 0.2598 0.6095 0.6095 2.7442 2.7442 2.9545 2.9545 3.1377 3.1377 3.7991 3.7991 4.1053 4.1053 7.5225 7.5225 8.1175 8.1175 k = 0.3210 0.3730 0.7831 ( 4133 PWs) bands (ev): -17.6889 -17.6889 -17.6649 -17.6649 -12.2106 -12.2106 -12.1454 -12.1454 -4.9936 -4.9936 -4.8112 -4.8112 -4.4565 -4.4565 -3.5585 -3.5585 -1.7705 -1.7705 -1.4991 -1.4991 -1.2839 -1.2839 -1.2694 -1.2694 -0.5872 -0.5872 0.1585 0.1585 0.2506 0.2506 0.5907 0.5907 2.7495 2.7495 2.9549 2.9549 3.1432 3.1432 3.7927 3.7927 4.0887 4.0887 7.5861 7.5861 8.1799 8.1799 k = 0.3095 0.3597 0.7831 ( 4133 PWs) bands (ev): -17.6907 -17.6907 -17.6631 -17.6631 -12.2091 -12.2091 -12.1469 -12.1469 -4.9760 -4.9760 -4.8189 -4.8189 -4.4438 -4.4438 -3.5627 -3.5627 -1.7840 -1.7840 -1.4746 -1.4746 -1.2934 -1.2934 -1.2715 -1.2715 -0.6093 -0.6093 0.1502 0.1502 0.2406 0.2406 0.5708 0.5708 2.7549 2.7549 2.9553 2.9553 3.1491 3.1491 3.7866 3.7866 4.0715 4.0715 7.6535 7.6535 8.2453 8.2453 k = 0.2981 0.3464 0.7831 ( 4132 PWs) bands (ev): -17.6925 -17.6925 -17.6612 -17.6612 -12.2086 -12.2086 -12.1475 -12.1475 -4.9578 -4.9578 -4.8270 -4.8270 -4.4307 -4.4307 -3.5671 -3.5671 -1.7996 -1.7996 -1.4498 -1.4498 -1.3074 -1.3074 -1.2653 -1.2653 -0.6317 -0.6317 0.1416 0.1416 0.2297 0.2297 0.5500 0.5500 2.7603 2.7603 2.9556 2.9556 3.1552 3.1552 3.7809 3.7809 4.0539 4.0539 7.7244 7.7244 8.3136 8.3136 k = 0.2866 0.3331 0.7831 ( 4138 PWs) bands (ev): -17.6945 -17.6945 -17.6593 -17.6593 -12.2090 -12.2090 -12.1470 -12.1470 -4.9392 -4.9392 -4.8355 -4.8355 -4.4173 -4.4173 -3.5716 -3.5716 -1.8170 -1.8170 -1.4269 -1.4269 -1.3177 -1.3177 -1.2570 -1.2570 -0.6544 -0.6544 0.1325 0.1325 0.2180 0.2180 0.5282 0.5282 2.7657 2.7657 2.9560 2.9560 3.1616 3.1616 3.7757 3.7757 4.0360 4.0360 7.7987 7.7987 8.3846 8.3846 k = 0.2751 0.3198 0.7831 ( 4136 PWs) bands (ev): -17.6964 -17.6964 -17.6574 -17.6574 -12.2105 -12.2105 -12.1455 -12.1455 -4.9202 -4.9202 -4.8444 -4.8444 -4.4037 -4.4037 -3.5762 -3.5762 -1.8360 -1.8360 -1.4104 -1.4104 -1.3198 -1.3198 -1.2473 -1.2473 -0.6770 -0.6770 0.1230 0.1230 0.2054 0.2054 0.5056 0.5056 2.7710 2.7710 2.9564 2.9564 3.1682 3.1682 3.7712 3.7712 4.0181 4.0181 7.8759 7.8759 8.4582 8.4582 k = 0.2637 0.3064 0.7831 ( 4136 PWs) bands (ev): -17.6984 -17.6984 -17.6555 -17.6555 -12.2130 -12.2130 -12.1430 -12.1430 -4.9009 -4.9009 -4.8536 -4.8536 -4.3898 -4.3898 -3.5810 -3.5810 -1.8561 -1.8561 -1.4048 -1.4048 -1.3094 -1.3094 -1.2362 -1.2362 -0.6993 -0.6993 0.1132 0.1132 0.1920 0.1920 0.4823 0.4823 2.7763 2.7763 2.9567 2.9567 3.1749 3.1749 3.7672 3.7672 4.0004 4.0004 7.9559 7.9559 8.5342 8.5342 k = 0.2522 0.2931 0.7831 ( 4134 PWs) bands (ev): -17.7004 -17.7004 -17.6535 -17.6535 -12.2162 -12.2162 -12.1397 -12.1397 -4.8814 -4.8814 -4.8629 -4.8629 -4.3758 -4.3758 -3.5857 -3.5857 -1.8772 -1.8772 -1.4085 -1.4085 -1.2885 -1.2885 -1.2238 -1.2238 -0.7208 -0.7208 0.1029 0.1029 0.1778 0.1778 0.4582 0.4582 2.7816 2.7816 2.9571 2.9571 3.1817 3.1817 3.7638 3.7638 3.9829 3.9829 8.0383 8.0383 8.6124 8.6124 k = 0.2407 0.2798 0.7831 ( 4130 PWs) bands (ev): -17.7023 -17.7023 -17.6516 -17.6516 -12.2199 -12.2199 -12.1358 -12.1358 -4.8725 -4.8725 -4.8618 -4.8618 -4.3616 -4.3616 -3.5905 -3.5905 -1.8991 -1.8991 -1.4166 -1.4166 -1.2626 -1.2626 -1.2102 -1.2102 -0.7411 -0.7411 0.0922 0.0922 0.1629 0.1629 0.4336 0.4336 2.7867 2.7867 2.9575 2.9575 3.1886 3.1886 3.7607 3.7607 3.9662 3.9662 8.1225 8.1225 8.6927 8.6927 k = 0.2293 0.2665 0.7831 ( 4129 PWs) bands (ev): -17.7043 -17.7043 -17.6496 -17.6496 -12.2240 -12.2240 -12.1315 -12.1315 -4.8822 -4.8822 -4.8422 -4.8422 -4.3475 -4.3475 -3.5953 -3.5953 -1.9214 -1.9214 -1.4262 -1.4262 -1.2355 -1.2355 -1.1953 -1.1953 -0.7596 -0.7596 0.0810 0.0810 0.1472 0.1472 0.4086 0.4086 2.7918 2.7918 2.9578 2.9578 3.1955 3.1955 3.7578 3.7578 3.9504 3.9504 8.2082 8.2082 8.7749 8.7749 k = 0.2178 0.2531 0.7831 ( 4133 PWs) bands (ev): -17.7063 -17.7063 -17.6477 -17.6477 -12.2284 -12.2284 -12.1270 -12.1270 -4.8919 -4.8919 -4.8226 -4.8226 -4.3334 -4.3334 -3.6001 -3.6001 -1.9439 -1.9439 -1.4360 -1.4360 -1.2093 -1.2093 -1.1792 -1.1792 -0.7754 -0.7754 0.0693 0.0693 0.1308 0.1308 0.3833 0.3833 2.7968 2.7968 2.9581 2.9581 3.2024 3.2024 3.7548 3.7548 3.9360 3.9360 8.2948 8.2948 8.8589 8.8589 k = 0.2063 0.2398 0.7831 ( 4139 PWs) bands (ev): -17.7083 -17.7083 -17.6458 -17.6458 -12.2329 -12.2329 -12.1222 -12.1222 -4.9016 -4.9016 -4.8032 -4.8032 -4.3194 -4.3194 -3.6048 -3.6048 -1.9666 -1.9666 -1.4456 -1.4456 -1.1855 -1.1855 -1.1618 -1.1618 -0.7877 -0.7877 0.0571 0.0571 0.1137 0.1137 0.3579 0.3579 2.8015 2.8015 2.9583 2.9583 3.2092 3.2092 3.7512 3.7512 3.9235 3.9235 8.3818 8.3818 8.9442 8.9442 k = 0.1949 0.2265 0.7831 ( 4139 PWs) bands (ev): -17.7102 -17.7102 -17.6439 -17.6439 -12.2375 -12.2375 -12.1174 -12.1174 -4.9112 -4.9112 -4.7840 -4.7840 -4.3056 -4.3056 -3.6094 -3.6094 -1.9890 -1.9890 -1.4547 -1.4547 -1.1655 -1.1655 -1.1433 -1.1433 -0.7951 -0.7951 0.0442 0.0442 0.0961 0.0961 0.3326 0.3326 2.8062 2.8062 2.9586 2.9586 3.2160 3.2160 3.7468 3.7468 3.9132 3.9132 8.4683 8.4683 9.0309 9.0309 k = 0.1834 0.2132 0.7831 ( 4137 PWs) bands (ev): -17.7120 -17.7120 -17.6421 -17.6421 -12.2420 -12.2420 -12.1126 -12.1126 -4.9207 -4.9207 -4.7652 -4.7652 -4.2921 -4.2921 -3.6139 -3.6139 -2.0111 -2.0111 -1.4632 -1.4632 -1.1503 -1.1503 -1.1240 -1.1240 -0.7967 -0.7967 0.0304 0.0304 0.0780 0.0780 0.3077 0.3077 2.8106 2.8106 2.9589 2.9589 3.2225 3.2225 3.7412 3.7412 3.9056 3.9056 8.5536 8.5536 9.1185 9.1185 k = 0.1720 0.1998 0.7831 ( 4139 PWs) bands (ev): -17.7139 -17.7139 -17.6403 -17.6403 -12.2465 -12.2465 -12.1078 -12.1078 -4.9300 -4.9300 -4.7469 -4.7469 -4.2789 -4.2789 -3.6182 -3.6182 -2.0327 -2.0327 -1.4712 -1.4712 -1.1406 -1.1406 -1.1042 -1.1042 -0.7916 -0.7916 0.0157 0.0157 0.0594 0.0594 0.2833 0.2833 2.8149 2.8149 2.9591 2.9591 3.2288 3.2288 3.7341 3.7341 3.9007 3.9007 8.6364 8.6364 9.2068 9.2068 k = 0.1605 0.1865 0.7831 ( 4135 PWs) bands (ev): -17.7156 -17.7156 -17.6386 -17.6386 -12.2509 -12.2509 -12.1032 -12.1032 -4.9390 -4.9390 -4.7291 -4.7291 -4.2661 -4.2661 -3.6223 -3.6223 -2.0537 -2.0537 -1.4787 -1.4787 -1.1367 -1.1367 -1.0838 -1.0838 -0.7797 -0.7797 -0.0001 -0.0001 0.0405 0.0405 0.2597 0.2597 2.8190 2.8190 2.9594 2.9594 3.2349 3.2349 3.7257 3.7257 3.8987 3.8987 8.7155 8.7155 9.2950 9.2951 k = 0.1490 0.1732 0.7831 ( 4135 PWs) bands (ev): -17.7173 -17.7173 -17.6370 -17.6370 -12.2551 -12.2551 -12.0987 -12.0987 -4.9477 -4.9477 -4.7119 -4.7119 -4.2539 -4.2539 -3.6263 -3.6263 -2.0737 -2.0737 -1.4855 -1.4855 -1.1379 -1.1379 -1.0629 -1.0629 -0.7618 -0.7618 -0.0172 -0.0172 0.0213 0.0213 0.2373 0.2373 2.8228 2.8228 2.9596 2.9596 3.2408 3.2408 3.7161 3.7161 3.8992 3.8992 8.7891 8.7891 9.3202 9.3202 k = 0.1376 0.1599 0.7831 ( 4135 PWs) bands (ev): -17.7189 -17.7189 -17.6355 -17.6355 -12.2591 -12.2591 -12.0944 -12.0944 -4.9560 -4.9560 -4.6955 -4.6955 -4.2422 -4.2422 -3.6301 -3.6301 -2.0929 -2.0929 -1.4918 -1.4918 -1.1433 -1.1433 -1.0416 -1.0416 -0.7389 -0.7389 -0.0357 -0.0357 0.0020 0.0020 0.2162 0.2162 2.8264 2.8264 2.9598 2.9598 3.2463 3.2463 3.7058 3.7058 3.9017 3.9017 8.8551 8.8551 9.3243 9.3243 k = 0.1261 0.1466 0.7831 ( 4138 PWs) bands (ev): -17.7203 -17.7203 -17.6340 -17.6340 -12.2629 -12.2629 -12.0903 -12.0903 -4.9638 -4.9638 -4.6800 -4.6800 -4.2311 -4.2311 -3.6336 -3.6336 -2.1109 -2.1109 -1.4975 -1.4975 -1.1516 -1.1516 -1.0201 -1.0201 -0.7122 -0.7122 -0.0555 -0.0555 -0.0174 -0.0174 0.1968 0.1968 2.8298 2.8298 2.9600 2.9600 3.2515 3.2515 3.6950 3.6950 3.9059 3.9059 8.9112 8.9112 9.3372 9.3372 k = 0.1146 0.1332 0.7831 ( 4142 PWs) bands (ev): -17.7217 -17.7217 -17.6327 -17.6327 -12.2665 -12.2665 -12.0864 -12.0864 -4.9712 -4.9712 -4.6654 -4.6654 -4.2208 -4.2208 -3.6369 -3.6369 -2.1277 -2.1277 -1.5028 -1.5028 -1.1617 -1.1617 -0.9987 -0.9987 -0.6828 -0.6828 -0.0768 -0.0768 -0.0369 -0.0369 0.1791 0.1791 2.8329 2.8329 2.9602 2.9602 3.2564 3.2564 3.6842 3.6842 3.9111 3.9111 8.9559 8.9559 9.3598 9.3598 k = 0.1032 0.1199 0.7831 ( 4146 PWs) bands (ev): -17.7230 -17.7230 -17.6314 -17.6314 -12.2697 -12.2697 -12.0829 -12.0829 -4.9780 -4.9780 -4.6519 -4.6519 -4.2112 -4.2112 -3.6399 -3.6399 -2.1432 -2.1432 -1.5075 -1.5075 -1.1726 -1.1726 -0.9775 -0.9775 -0.6516 -0.6516 -0.0992 -0.0992 -0.0563 -0.0563 0.1634 0.1634 2.8357 2.8357 2.9603 2.9603 3.2608 3.2608 3.6737 3.6737 3.9172 3.9172 8.9890 8.9890 9.3916 9.3916 k = 0.0917 0.1066 0.7831 ( 4149 PWs) bands (ev): -17.7242 -17.7242 -17.6303 -17.6303 -12.2727 -12.2727 -12.0796 -12.0796 -4.9842 -4.9842 -4.6395 -4.6395 -4.2024 -4.2024 -3.6426 -3.6426 -2.1574 -2.1574 -1.5116 -1.5116 -1.1836 -1.1836 -0.9569 -0.9569 -0.6193 -0.6193 -0.1228 -0.1228 -0.0755 -0.0755 0.1496 0.1496 2.8382 2.8382 2.9604 2.9604 3.2648 3.2648 3.6638 3.6638 3.9236 3.9236 9.0120 9.0120 9.4302 9.4302 k = 0.0802 0.0933 0.7831 ( 4149 PWs) bands (ev): -17.7252 -17.7252 -17.6293 -17.6293 -12.2754 -12.2754 -12.0767 -12.0767 -4.9898 -4.9898 -4.6284 -4.6284 -4.1946 -4.1946 -3.6451 -3.6451 -2.1700 -2.1700 -1.5153 -1.5153 -1.1943 -1.1943 -0.9372 -0.9372 -0.5864 -0.5864 -0.1475 -0.1475 -0.0941 -0.0941 0.1377 0.1377 2.8405 2.8405 2.9606 2.9606 3.2685 3.2685 3.6546 3.6546 3.9300 3.9300 9.0273 9.0273 9.4723 9.4723 k = 0.0688 0.0799 0.7831 ( 4149 PWs) bands (ev): -17.7261 -17.7261 -17.6284 -17.6284 -12.2778 -12.2778 -12.0741 -12.0741 -4.9947 -4.9947 -4.6185 -4.6185 -4.1877 -4.1877 -3.6472 -3.6472 -2.1811 -2.1811 -1.5185 -1.5185 -1.2042 -1.2042 -0.9188 -0.9188 -0.5533 -0.5533 -0.1730 -0.1730 -0.1118 -0.1118 0.1276 0.1276 2.8425 2.8425 2.9607 2.9607 3.2716 3.2716 3.6463 3.6463 3.9362 3.9362 9.0375 9.0375 9.5149 9.5149 k = 0.0573 0.0666 0.7831 ( 4141 PWs) bands (ev): -17.7269 -17.7269 -17.6276 -17.6276 -12.2798 -12.2798 -12.0719 -12.0719 -4.9990 -4.9990 -4.6101 -4.6101 -4.1817 -4.1817 -3.6490 -3.6490 -2.1906 -2.1906 -1.5212 -1.5212 -1.2130 -1.2130 -0.9022 -0.9022 -0.5204 -0.5204 -0.1993 -0.1993 -0.1280 -0.1280 0.1194 0.1194 2.8442 2.8442 2.9608 2.9608 3.2743 3.2743 3.6392 3.6392 3.9419 3.9419 9.0442 9.0442 9.5553 9.5553 k = 0.0459 0.0533 0.7831 ( 4141 PWs) bands (ev): -17.7275 -17.7275 -17.6270 -17.6270 -12.2814 -12.2814 -12.0701 -12.0701 -5.0025 -5.0025 -4.6030 -4.6030 -4.1768 -4.1768 -3.6505 -3.6505 -2.1985 -2.1985 -1.5234 -1.5234 -1.2205 -1.2205 -0.8877 -0.8877 -0.4879 -0.4879 -0.2261 -0.2261 -0.1422 -0.1422 0.1127 0.1127 2.8456 2.8456 2.9609 2.9609 3.2765 3.2765 3.6332 3.6332 3.9468 3.9468 9.0487 9.0487 9.5916 9.5916 k = 0.0344 0.0400 0.7831 ( 4137 PWs) bands (ev): -17.7280 -17.7280 -17.6265 -17.6265 -12.2827 -12.2827 -12.0687 -12.0687 -5.0052 -5.0052 -4.5975 -4.5975 -4.1730 -4.1730 -3.6517 -3.6517 -2.2046 -2.2046 -1.5251 -1.5251 -1.2265 -1.2265 -0.8758 -0.8758 -0.4564 -0.4564 -0.2531 -0.2531 -0.1539 -0.1539 0.1077 0.1077 2.8467 2.8467 2.9610 2.9610 3.2783 3.2783 3.6284 3.6284 3.9509 3.9509 9.0517 9.0517 9.6223 9.6223 k = 0.0229 0.0266 0.7831 ( 4137 PWs) bands (ev): -17.7284 -17.7284 -17.6261 -17.6261 -12.2836 -12.2836 -12.0676 -12.0676 -5.0072 -5.0072 -4.5935 -4.5935 -4.1702 -4.1702 -3.6526 -3.6526 -2.2090 -2.2090 -1.5263 -1.5263 -1.2309 -1.2309 -0.8669 -0.8669 -0.4269 -0.4269 -0.2794 -0.2794 -0.1627 -0.1627 0.1041 0.1041 2.8475 2.8475 2.9610 2.9610 3.2795 3.2795 3.6250 3.6250 3.9539 3.9539 9.0536 9.0536 9.6460 9.6460 k = 0.0115 0.0133 0.7831 ( 4139 PWs) bands (ev): -17.7286 -17.7286 -17.6259 -17.6259 -12.2842 -12.2842 -12.0670 -12.0670 -5.0084 -5.0084 -4.5911 -4.5911 -4.1685 -4.1685 -3.6531 -3.6531 -2.2117 -2.2117 -1.5271 -1.5271 -1.2335 -1.2335 -0.8615 -0.8615 -0.4020 -0.4020 -0.3023 -0.3023 -0.1682 -0.1682 0.1020 0.1020 2.8480 2.8480 2.9611 2.9611 3.2803 3.2803 3.6229 3.6229 3.9556 3.9556 9.0547 9.0547 9.6614 9.6614 k = 0.0000 0.0000 0.7831 ( 4146 PWs) bands (ev): -17.7287 -17.7287 -17.6258 -17.6258 -12.2844 -12.2844 -12.0668 -12.0668 -5.0088 -5.0088 -4.5904 -4.5904 -4.1680 -4.1680 -3.6532 -3.6532 -2.2126 -2.2126 -1.5273 -1.5273 -1.2344 -1.2344 -0.8596 -0.8596 -0.3906 -0.3906 -0.3131 -0.3131 -0.1700 -0.1700 0.1013 0.1013 2.8481 2.8481 2.9611 2.9611 3.2805 3.2805 3.6222 3.6222 3.9562 3.9562 9.0551 9.0551 9.6668 9.6668 k = 0.0000 0.0000 0.7831 ( 4146 PWs) bands (ev): -17.7287 -17.7287 -17.6258 -17.6258 -12.2844 -12.2844 -12.0668 -12.0668 -5.0088 -5.0088 -4.5904 -4.5904 -4.1680 -4.1680 -3.6532 -3.6532 -2.2126 -2.2126 -1.5273 -1.5273 -1.2344 -1.2344 -0.8596 -0.8596 -0.3906 -0.3906 -0.3131 -0.3131 -0.1700 -0.1700 0.1013 0.1013 2.8481 2.8481 2.9611 2.9611 3.2805 3.2805 3.6222 3.6222 3.9562 3.9562 9.0551 9.0551 9.6668 9.6668 k = 0.0135-0.0116 0.7831 ( 4140 PWs) bands (ev): -17.7286 -17.7286 -17.6259 -17.6259 -12.2843 -12.2843 -12.0669 -12.0669 -5.0091 -5.0091 -4.5907 -4.5907 -4.1677 -4.1677 -3.6550 -3.6550 -2.2106 -2.2106 -1.5266 -1.5266 -1.2369 -1.2369 -0.8587 -0.8587 -0.3905 -0.3905 -0.3138 -0.3138 -0.1693 -0.1693 0.1041 0.1041 2.8479 2.8479 2.9611 2.9611 3.2802 3.2802 3.6231 3.6231 3.9562 3.9562 9.0499 9.0499 9.6533 9.6533 k = 0.0270-0.0233 0.7831 ( 4136 PWs) bands (ev): -17.7283 -17.7283 -17.6262 -17.6262 -12.2840 -12.2840 -12.0670 -12.0670 -5.0101 -5.0101 -4.5916 -4.5916 -4.1668 -4.1668 -3.6602 -3.6602 -2.2047 -2.2047 -1.5244 -1.5244 -1.2441 -1.2441 -0.8560 -0.8560 -0.3902 -0.3902 -0.3155 -0.3155 -0.1674 -0.1674 0.1124 0.1124 2.8472 2.8472 2.9611 2.9611 3.2792 3.2792 3.6258 3.6258 3.9561 3.9561 9.0345 9.0345 9.6149 9.6149 k = 0.0405-0.0349 0.7831 ( 4134 PWs) bands (ev): -17.7279 -17.7279 -17.6266 -17.6266 -12.2836 -12.2836 -12.0673 -12.0673 -5.0118 -5.0118 -4.5932 -4.5932 -4.1653 -4.1653 -3.6687 -3.6687 -2.1952 -2.1952 -1.5207 -1.5207 -1.2555 -1.2555 -0.8523 -0.8523 -0.3897 -0.3897 -0.3175 -0.3175 -0.1641 -0.1641 0.1257 0.1257 2.8459 2.8459 2.9611 2.9611 3.2775 3.2775 3.6303 3.6303 3.9560 3.9560 9.0091 9.0091 9.5571 9.5571 k = 0.0541-0.0465 0.7831 ( 4136 PWs) bands (ev): -17.7273 -17.7273 -17.6272 -17.6272 -12.2829 -12.2829 -12.0676 -12.0676 -5.0140 -5.0140 -4.5953 -4.5953 -4.1635 -4.1635 -3.6800 -3.6800 -2.1821 -2.1821 -1.5158 -1.5158 -1.2704 -1.2704 -0.8487 -0.8487 -0.3890 -0.3890 -0.3190 -0.3190 -0.1595 -0.1595 0.1432 0.1432 2.8442 2.8442 2.9611 2.9611 3.2751 3.2751 3.6366 3.6366 3.9558 3.9558 8.9738 8.9738 9.4856 9.4856 k = 0.0676-0.0581 0.7831 ( 4140 PWs) bands (ev): -17.7265 -17.7265 -17.6279 -17.6279 -12.2821 -12.2821 -12.0681 -12.0681 -5.0170 -5.0170 -4.5981 -4.5981 -4.1615 -4.1615 -3.6937 -3.6937 -2.1659 -2.1659 -1.5097 -1.5097 -1.2876 -1.2876 -0.8462 -0.8462 -0.3881 -0.3881 -0.3188 -0.3188 -0.1537 -0.1537 0.1642 0.1642 2.8419 2.8419 2.9610 2.9610 3.2721 3.2721 3.6445 3.6445 3.9556 3.9556 8.9291 8.9291 9.4053 9.4053 k = 0.0811-0.0698 0.7831 ( 4136 PWs) bands (ev): -17.7256 -17.7256 -17.6288 -17.6288 -12.2812 -12.2812 -12.0686 -12.0686 -5.0204 -5.0204 -4.6015 -4.6015 -4.1595 -4.1595 -3.7092 -3.7092 -2.1469 -2.1469 -1.5029 -1.5029 -1.3064 -1.3064 -0.8458 -0.8458 -0.3870 -0.3870 -0.3160 -0.3160 -0.1465 -0.1465 0.1880 0.1880 2.8392 2.8392 2.9610 2.9610 3.2686 3.2686 3.6541 3.6541 3.9554 3.9554 8.8755 8.8755 9.3200 9.3200 k = 0.0946-0.0814 0.7831 ( 4130 PWs) bands (ev): -17.7245 -17.7245 -17.6299 -17.6299 -12.2800 -12.2800 -12.0692 -12.0692 -5.0244 -5.0244 -4.6054 -4.6054 -4.1580 -4.1580 -3.7258 -3.7258 -2.1254 -2.1254 -1.4957 -1.4957 -1.3256 -1.3256 -0.8483 -0.8483 -0.3858 -0.3858 -0.3099 -0.3099 -0.1382 -0.1382 0.2138 0.2138 2.8360 2.8360 2.9610 2.9610 3.2644 3.2644 3.6654 3.6654 3.9552 3.9552 8.8137 8.8137 9.2320 9.2320 k = 0.1081-0.0930 0.7831 ( 4130 PWs) bands (ev): -17.7233 -17.7233 -17.6310 -17.6310 -12.2787 -12.2787 -12.0700 -12.0700 -5.0290 -5.0290 -4.6099 -4.6099 -4.1574 -4.1574 -3.7426 -3.7426 -2.1019 -2.1019 -1.4892 -1.4892 -1.3439 -1.3439 -0.8539 -0.8539 -0.3844 -0.3844 -0.3001 -0.3001 -0.1286 -0.1286 0.2412 0.2412 2.8323 2.8323 2.9610 2.9610 3.2597 3.2597 3.6780 3.6780 3.9550 3.9550 8.7443 8.7443 9.1433 9.1433 k = 0.1216-0.1046 0.7831 ( 4130 PWs) bands (ev): -17.7220 -17.7220 -17.6323 -17.6323 -12.2773 -12.2773 -12.0708 -12.0708 -5.0340 -5.0340 -4.6149 -4.6149 -4.1583 -4.1583 -3.7588 -3.7588 -2.0768 -2.0768 -1.4849 -1.4849 -1.3592 -1.3592 -0.8628 -0.8628 -0.3830 -0.3830 -0.2864 -0.2864 -0.1179 -0.1179 0.2697 0.2697 2.8280 2.8280 2.9609 2.9609 3.2545 3.2545 3.6920 3.6920 3.9550 3.9550 8.6685 8.6685 9.0548 9.0548 k = 0.1351-0.1163 0.7831 ( 4126 PWs) bands (ev): -17.7205 -17.7205 -17.6338 -17.6338 -12.2757 -12.2757 -12.0716 -12.0716 -5.0394 -5.0394 -4.6204 -4.6204 -4.1611 -4.1611 -3.7734 -3.7734 -2.0504 -2.0504 -1.4852 -1.4852 -1.3691 -1.3691 -0.8748 -0.8748 -0.3817 -0.3817 -0.2692 -0.2692 -0.1060 -0.1060 0.2988 0.2988 2.8234 2.8234 2.9608 2.9608 3.2488 3.2488 3.7073 3.7073 3.9551 3.9551 8.5872 8.5872 8.9673 8.9673 k = 0.1486-0.1279 0.7831 ( 4126 PWs) bands (ev): -17.7189 -17.7189 -17.6353 -17.6353 -12.2740 -12.2740 -12.0726 -12.0726 -5.0452 -5.0452 -4.6264 -4.6264 -4.1666 -4.1666 -3.7856 -3.7856 -2.0231 -2.0231 -1.4921 -1.4921 -1.3713 -1.3713 -0.8895 -0.8895 -0.3803 -0.3803 -0.2487 -0.2487 -0.0930 -0.0930 0.3283 0.3283 2.8182 2.8182 2.9608 2.9608 3.2427 3.2427 3.7235 3.7235 3.9555 3.9555 8.5017 8.5017 8.8811 8.8811 k = 0.1622-0.1395 0.7831 ( 4130 PWs) bands (ev): -17.7172 -17.7172 -17.6369 -17.6369 -12.2722 -12.2722 -12.0736 -12.0736 -5.0513 -5.0513 -4.6328 -4.6328 -4.1751 -4.1751 -3.7945 -3.7945 -1.9953 -1.9953 -1.5053 -1.5053 -1.3660 -1.3660 -0.9064 -0.9064 -0.3791 -0.3791 -0.2254 -0.2254 -0.0790 -0.0790 0.3579 0.3579 2.8125 2.8125 2.9607 2.9607 3.2363 3.2363 3.7406 3.7406 3.9563 3.9563 8.4132 8.4132 8.7963 8.7963 k = 0.1757-0.1512 0.7831 ( 4136 PWs) bands (ev): -17.7154 -17.7154 -17.6387 -17.6387 -12.2703 -12.2703 -12.0747 -12.0747 -5.0576 -5.0576 -4.6396 -4.6396 -4.1871 -4.1871 -3.7998 -3.7998 -1.9672 -1.9672 -1.5229 -1.5229 -1.3550 -1.3550 -0.9250 -0.9250 -0.3779 -0.3779 -0.2000 -0.2000 -0.0640 -0.0640 0.3873 0.3873 2.8064 2.8064 2.9606 2.9606 3.2296 3.2296 3.7580 3.7580 3.9578 3.9578 8.3228 8.3228 8.7130 8.7130 k = 0.1892-0.1628 0.7831 ( 4140 PWs) bands (ev): -17.7135 -17.7135 -17.6405 -17.6405 -12.2683 -12.2683 -12.0758 -12.0758 -5.0642 -5.0642 -4.6468 -4.6468 -4.2025 -4.2025 -3.8011 -3.8011 -1.9391 -1.9391 -1.5428 -1.5428 -1.3404 -1.3404 -0.9449 -0.9449 -0.3769 -0.3769 -0.1729 -0.1729 -0.0481 -0.0481 0.4163 0.4163 2.7999 2.7999 2.9604 2.9604 3.2226 3.2226 3.7756 3.7756 3.9601 3.9601 8.2315 8.2315 8.6312 8.6312 k = 0.2027-0.1744 0.7831 ( 4142 PWs) bands (ev): -17.7115 -17.7115 -17.6423 -17.6423 -12.2662 -12.2662 -12.0770 -12.0770 -5.0709 -5.0709 -4.6542 -4.6542 -4.2209 -4.2209 -3.7985 -3.7985 -1.9113 -1.9113 -1.5639 -1.5639 -1.3234 -1.3234 -0.9656 -0.9656 -0.3761 -0.3761 -0.1446 -0.1446 -0.0313 -0.0313 0.4448 0.4448 2.7930 2.7930 2.9603 2.9603 3.2155 3.2155 3.7928 3.7928 3.9637 3.9637 8.1402 8.1402 8.5509 8.5509 k = 0.2162-0.1860 0.7831 ( 4134 PWs) bands (ev): -17.7095 -17.7095 -17.6442 -17.6442 -12.2641 -12.2641 -12.0782 -12.0782 -5.0777 -5.0777 -4.6618 -4.6618 -4.2421 -4.2421 -3.7925 -3.7925 -1.8839 -1.8839 -1.5854 -1.5854 -1.3048 -1.3048 -0.9867 -0.9867 -0.3754 -0.3754 -0.1154 -0.1154 -0.0137 -0.0137 0.4726 0.4726 2.7857 2.7857 2.9602 2.9602 3.2083 3.2083 3.8090 3.8090 3.9690 3.9690 8.0498 8.0498 8.4724 8.4724 k = 0.2297-0.1977 0.7831 ( 4132 PWs) bands (ev): -17.7075 -17.7075 -17.6462 -17.6462 -12.2619 -12.2619 -12.0795 -12.0795 -5.0845 -5.0845 -4.6697 -4.6697 -4.2652 -4.2652 -3.7834 -3.7834 -1.8573 -1.8573 -1.6068 -1.6068 -1.2850 -1.2850 -1.0080 -1.0080 -0.3749 -0.3749 -0.0859 -0.0859 0.0047 0.0047 0.4996 0.4996 2.7781 2.7781 2.9600 2.9600 3.2009 3.2009 3.8236 3.8236 3.9765 3.9765 7.9608 7.9608 8.3956 8.3956 k = 0.2432-0.2093 0.7831 ( 4134 PWs) bands (ev): -17.7054 -17.7054 -17.6481 -17.6481 -12.2597 -12.2597 -12.0807 -12.0807 -5.0914 -5.0914 -4.6777 -4.6777 -4.2899 -4.2899 -3.7718 -3.7718 -1.8315 -1.8315 -1.6278 -1.6278 -1.2646 -1.2646 -1.0291 -1.0291 -0.3747 -0.3747 -0.0563 -0.0563 0.0237 0.0237 0.5257 0.5257 2.7703 2.7703 2.9598 2.9598 3.1935 3.1935 3.8360 3.8360 3.9866 3.9866 7.8738 7.8738 8.3209 8.3209 k = 0.2568-0.2209 0.7831 ( 4132 PWs) bands (ev): -17.7033 -17.7033 -17.6501 -17.6501 -12.2575 -12.2575 -12.0820 -12.0820 -5.0981 -5.0981 -4.6857 -4.6857 -4.3154 -4.3154 -3.7581 -3.7581 -1.8067 -1.8067 -1.6482 -1.6482 -1.2438 -1.2438 -1.0498 -1.0498 -0.3747 -0.3747 -0.0270 -0.0270 0.0434 0.0434 0.5508 0.5508 2.7622 2.7622 2.9597 2.9597 3.1861 3.1861 3.8458 3.8458 3.9995 3.9995 7.7893 7.7893 8.2483 8.2483 k = 0.2703-0.2326 0.7831 ( 4134 PWs) bands (ev): -17.7012 -17.7012 -17.6521 -17.6521 -12.2553 -12.2553 -12.0833 -12.0833 -5.1048 -5.1048 -4.6938 -4.6938 -4.3414 -4.3414 -3.7429 -3.7429 -1.7830 -1.7830 -1.6680 -1.6680 -1.2229 -1.2229 -1.0698 -1.0698 -0.3749 -0.3749 0.0017 0.0017 0.0636 0.0636 0.5747 0.5747 2.7539 2.7539 2.9594 2.9594 3.1788 3.1788 3.8530 3.8530 4.0151 4.0151 7.7076 7.7076 8.1781 8.1781 k = 0.2838-0.2442 0.7831 ( 4138 PWs) bands (ev): -17.6991 -17.6991 -17.6540 -17.6540 -12.2532 -12.2532 -12.0846 -12.0846 -5.1114 -5.1114 -4.7018 -4.7018 -4.3674 -4.3674 -3.7266 -3.7266 -1.7606 -1.7606 -1.6870 -1.6870 -1.2024 -1.2024 -1.0887 -1.0887 -0.3753 -0.3753 0.0296 0.0296 0.0842 0.0842 0.5975 0.5975 2.7455 2.7455 2.9592 2.9592 3.1716 3.1716 3.8580 3.8580 4.0329 4.0329 7.6293 7.6293 8.1104 8.1104 k = 0.2973-0.2558 0.7831 ( 4142 PWs) bands (ev): -17.6971 -17.6971 -17.6559 -17.6559 -12.2510 -12.2510 -12.0858 -12.0858 -5.1177 -5.1177 -4.7097 -4.7097 -4.3931 -4.3931 -3.7095 -3.7095 -1.7395 -1.7395 -1.7050 -1.7050 -1.1833 -1.1833 -1.1057 -1.1057 -0.3760 -0.3760 0.0563 0.0563 0.1053 0.1053 0.6190 0.6190 2.7371 2.7371 2.9589 2.9589 3.1646 3.1646 3.8610 3.8610 4.0524 4.0524 7.5545 7.5545 8.0456 8.0456 k = 0.3108-0.2674 0.7831 ( 4146 PWs) bands (ev): -17.6951 -17.6951 -17.6578 -17.6578 -12.2489 -12.2489 -12.0870 -12.0870 -5.1238 -5.1238 -4.7175 -4.7175 -4.4181 -4.4181 -3.6919 -3.6919 -1.7226 -1.7226 -1.7193 -1.7193 -1.1682 -1.1682 -1.1180 -1.1180 -0.3768 -0.3768 0.0817 0.0817 0.1266 0.1266 0.6392 0.6392 2.7288 2.7288 2.9587 2.9587 3.1577 3.1577 3.8626 3.8626 4.0729 4.0729 7.4835 7.4835 7.9837 7.9837 k = 0.3243-0.2791 0.7831 ( 4144 PWs) bands (ev): -17.6932 -17.6932 -17.6596 -17.6596 -12.2469 -12.2469 -12.0882 -12.0882 -5.1297 -5.1297 -4.7250 -4.7250 -4.4422 -4.4422 -3.6742 -3.6742 -1.7383 -1.7383 -1.7013 -1.7013 -1.1644 -1.1644 -1.1186 -1.1186 -0.3779 -0.3779 0.1055 0.1055 0.1480 0.1480 0.6581 0.6581 2.7206 2.7206 2.9584 2.9584 3.1512 3.1512 3.8631 3.8631 4.0940 4.0940 7.4167 7.4167 7.9251 7.9251 k = 0.3378-0.2907 0.7831 ( 4142 PWs) bands (ev): -17.6913 -17.6913 -17.6613 -17.6613 -12.2450 -12.2450 -12.0894 -12.0894 -5.1353 -5.1353 -4.7322 -4.7322 -4.4652 -4.4652 -3.6566 -3.6566 -1.7534 -1.7534 -1.6844 -1.6844 -1.1730 -1.1730 -1.1065 -1.1065 -0.3790 -0.3790 0.1277 0.1277 0.1693 0.1693 0.6757 0.6757 2.7126 2.7126 2.9581 2.9581 3.1449 3.1449 3.8629 3.8629 4.1150 4.1150 7.3541 7.3541 7.8698 7.8698 k = 0.3514-0.3023 0.7831 ( 4144 PWs) bands (ev): -17.6896 -17.6896 -17.6630 -17.6630 -12.2431 -12.2431 -12.0905 -12.0905 -5.1405 -5.1405 -4.7391 -4.7391 -4.4869 -4.4869 -3.6394 -3.6394 -1.7674 -1.7674 -1.6690 -1.6690 -1.1854 -1.1854 -1.0902 -1.0902 -0.3803 -0.3803 0.1484 0.1484 0.1901 0.1901 0.6918 0.6918 2.7049 2.7049 2.9578 2.9578 3.1390 3.1390 3.8620 3.8620 4.1357 4.1357 7.2960 7.2960 7.8182 7.8182 k = 0.3649-0.3139 0.7831 ( 4144 PWs) bands (ev): -17.6879 -17.6879 -17.6646 -17.6646 -12.2414 -12.2414 -12.0915 -12.0915 -5.1454 -5.1454 -4.7455 -4.7455 -4.5072 -4.5072 -3.6229 -3.6229 -1.7803 -1.7803 -1.6551 -1.6551 -1.1982 -1.1982 -1.0734 -1.0734 -0.3817 -0.3817 0.1675 0.1675 0.2101 0.2101 0.7065 0.7065 2.6975 2.6975 2.9575 2.9575 3.1334 3.1334 3.8609 3.8609 4.1556 4.1556 7.2426 7.2426 7.7703 7.7703 k = 0.3784-0.3256 0.7831 ( 4144 PWs) bands (ev): -17.6863 -17.6863 -17.6660 -17.6660 -12.2398 -12.2398 -12.0924 -12.0924 -5.1498 -5.1498 -4.7516 -4.7516 -4.5259 -4.5259 -3.6071 -3.6071 -1.7920 -1.7920 -1.6426 -1.6426 -1.2104 -1.2104 -1.0572 -1.0572 -0.3831 -0.3831 0.1851 0.1851 0.2289 0.2289 0.7198 0.7198 2.6906 2.6906 2.9572 2.9572 3.1283 3.1283 3.8594 3.8594 4.1745 4.1745 7.1939 7.1939 7.7263 7.7263 k = 0.3919-0.3372 0.7831 ( 4154 PWs) bands (ev): -17.6848 -17.6848 -17.6674 -17.6674 -12.2383 -12.2383 -12.0933 -12.0933 -5.1539 -5.1539 -4.7571 -4.7571 -4.5429 -4.5429 -3.5924 -3.5924 -1.8025 -1.8025 -1.6315 -1.6315 -1.2216 -1.2216 -1.0421 -1.0421 -0.3845 -0.3845 0.2010 0.2010 0.2464 0.2464 0.7317 0.7317 2.6840 2.6840 2.9569 2.9569 3.1236 3.1236 3.8579 3.8579 4.1922 4.1922 7.1501 7.1501 7.6864 7.6864 k = 0.4054-0.3488 0.7831 ( 4152 PWs) bands (ev): -17.6835 -17.6835 -17.6687 -17.6687 -12.2370 -12.2370 -12.0941 -12.0941 -5.1576 -5.1576 -4.7621 -4.7621 -4.5581 -4.5581 -3.5790 -3.5790 -1.8119 -1.8119 -1.6219 -1.6219 -1.2317 -1.2317 -1.0283 -1.0283 -0.3858 -0.3858 0.2154 0.2154 0.2623 0.2623 0.7422 0.7422 2.6782 2.6782 2.9566 2.9566 3.1194 3.1194 3.8563 3.8563 4.2083 4.2083 7.1113 7.1113 7.6508 7.6508 k = 0.4189-0.3605 0.7831 ( 4160 PWs) bands (ev): -17.6823 -17.6823 -17.6698 -17.6698 -12.2358 -12.2358 -12.0948 -12.0948 -5.1607 -5.1607 -4.7665 -4.7665 -4.5715 -4.5715 -3.5669 -3.5669 -1.8200 -1.8200 -1.6136 -1.6136 -1.2405 -1.2405 -1.0159 -1.0159 -0.3871 -0.3871 0.2280 0.2280 0.2763 0.2763 0.7512 0.7512 2.6729 2.6729 2.9564 2.9564 3.1157 3.1157 3.8549 3.8549 4.2226 4.2226 7.0776 7.0776 7.6197 7.6197 k = 0.4324-0.3721 0.7831 ( 4156 PWs) bands (ev): -17.6812 -17.6812 -17.6708 -17.6708 -12.2348 -12.2348 -12.0954 -12.0954 -5.1635 -5.1635 -4.7703 -4.7703 -4.5828 -4.5828 -3.5565 -3.5565 -1.8269 -1.8269 -1.6067 -1.6067 -1.2480 -1.2480 -1.0053 -1.0053 -0.3882 -0.3882 0.2389 0.2389 0.2885 0.2885 0.7588 0.7588 2.6684 2.6684 2.9561 2.9561 3.1125 3.1125 3.8535 3.8535 4.2351 4.2351 7.0490 7.0490 7.5930 7.5930 k = 0.4459-0.3837 0.7831 ( 4162 PWs) bands (ev): -17.6802 -17.6802 -17.6717 -17.6717 -12.2340 -12.2340 -12.0959 -12.0959 -5.1657 -5.1657 -4.7734 -4.7734 -4.5922 -4.5922 -3.5477 -3.5477 -1.8326 -1.8326 -1.6011 -1.6011 -1.2542 -1.2542 -0.9964 -0.9964 -0.3892 -0.3892 0.2480 0.2480 0.2986 0.2986 0.7650 0.7650 2.6645 2.6645 2.9559 2.9559 3.1099 3.1099 3.8523 3.8523 4.2456 4.2456 7.0255 7.0255 7.5711 7.5711 k = 0.4595-0.3953 0.7831 ( 4160 PWs) bands (ev): -17.6794 -17.6794 -17.6725 -17.6725 -12.2333 -12.2333 -12.0963 -12.0963 -5.1675 -5.1675 -4.7759 -4.7759 -4.5996 -4.5996 -3.5408 -3.5408 -1.8370 -1.8370 -1.5968 -1.5968 -1.2591 -1.2591 -0.9894 -0.9894 -0.3900 -0.3900 0.2551 0.2551 0.3065 0.3065 0.7699 0.7699 2.6616 2.6616 2.9557 2.9557 3.1078 3.1078 3.8513 3.8513 4.2538 4.2538 7.0072 7.0072 7.5539 7.5539 k = 0.4730-0.4070 0.7831 ( 4156 PWs) bands (ev): -17.6788 -17.6788 -17.6731 -17.6731 -12.2329 -12.2329 -12.0966 -12.0966 -5.1687 -5.1687 -4.7777 -4.7777 -4.6049 -4.6049 -3.5358 -3.5358 -1.8402 -1.8402 -1.5937 -1.5937 -1.2626 -1.2626 -0.9843 -0.9843 -0.3906 -0.3906 0.2602 0.2602 0.3122 0.3122 0.7733 0.7733 2.6594 2.6594 2.9556 2.9556 3.1063 3.1063 3.8506 3.8506 4.2598 4.2598 6.9942 6.9942 7.5415 7.5415 k = 0.4865-0.4186 0.7831 ( 4158 PWs) bands (ev): -17.6784 -17.6784 -17.6735 -17.6735 -12.2326 -12.2326 -12.0968 -12.0968 -5.1695 -5.1695 -4.7788 -4.7788 -4.6080 -4.6080 -3.5327 -3.5327 -1.8421 -1.8421 -1.5919 -1.5919 -1.2647 -1.2647 -0.9812 -0.9812 -0.3909 -0.3909 0.2633 0.2633 0.3157 0.3157 0.7754 0.7754 2.6581 2.6581 2.9555 2.9555 3.1055 3.1055 3.8501 3.8501 4.2633 4.2633 6.9863 6.9863 7.5341 7.5341 k = 0.5000-0.4302 0.7831 ( 4158 PWs) bands (ev): -17.6782 -17.6782 -17.6736 -17.6736 -12.2325 -12.2325 -12.0968 -12.0968 -5.1697 -5.1697 -4.7791 -4.7791 -4.6091 -4.6091 -3.5317 -3.5317 -1.8427 -1.8427 -1.5913 -1.5913 -1.2654 -1.2654 -0.9802 -0.9802 -0.3911 -0.3911 0.2644 0.2644 0.3168 0.3168 0.7761 0.7761 2.6576 2.6576 2.9555 2.9555 3.1052 3.1052 3.8500 3.8500 4.2646 4.2646 6.9837 6.9837 7.5316 7.5316 k = 0.5000-0.4302 0.7831 ( 4158 PWs) bands (ev): -17.6782 -17.6782 -17.6736 -17.6736 -12.2325 -12.2325 -12.0968 -12.0968 -5.1697 -5.1697 -4.7791 -4.7791 -4.6091 -4.6091 -3.5317 -3.5317 -1.8427 -1.8427 -1.5913 -1.5913 -1.2654 -1.2654 -0.9802 -0.9802 -0.3911 -0.3911 0.2644 0.2644 0.3168 0.3168 0.7761 0.7761 2.6576 2.6576 2.9555 2.9555 3.1052 3.1052 3.8500 3.8500 4.2646 4.2646 6.9837 6.9837 7.5316 7.5316 k = 0.4967-0.4341 0.7831 ( 4158 PWs) bands (ev): -17.6782 -17.6782 -17.6736 -17.6736 -12.2325 -12.2325 -12.0969 -12.0969 -5.1697 -5.1697 -4.7792 -4.7792 -4.6090 -4.6090 -3.5317 -3.5317 -1.8427 -1.8427 -1.5913 -1.5913 -1.2653 -1.2653 -0.9803 -0.9803 -0.3911 -0.3911 0.2644 0.2644 0.3168 0.3168 0.7760 0.7760 2.6577 2.6577 2.9555 2.9555 3.1052 3.1052 3.8499 3.8499 4.2645 4.2645 6.9838 6.9838 7.5318 7.5318 k = 0.6332-0.2755 0.6729 ( 4134 PWs) bands (ev): -17.6825 -17.6825 -17.6713 -17.6713 -12.2220 -12.2220 -12.1337 -12.1337 -5.0576 -5.0576 -4.7857 -4.7857 -4.5025 -4.5025 -3.5439 -3.5439 -1.7476 -1.7476 -1.5702 -1.5702 -1.2928 -1.2928 -1.1900 -1.1900 -0.5065 -0.5065 0.1872 0.1872 0.2821 0.2821 0.6592 0.6592 2.7287 2.7287 2.9533 2.9533 3.1233 3.1233 3.8189 3.8189 4.1514 4.1514 7.3565 7.3565 7.9497 7.9497 k = 0.6315-0.2774 0.6552 ( 4140 PWs) bands (ev): -17.6826 -17.6826 -17.6722 -17.6722 -12.2269 -12.2269 -12.1368 -12.1368 -5.0523 -5.0523 -4.7788 -4.7788 -4.4920 -4.4920 -3.5422 -3.5422 -1.7390 -1.7390 -1.5689 -1.5689 -1.2974 -1.2974 -1.1979 -1.1979 -0.5049 -0.5049 0.1760 0.1760 0.2851 0.2851 0.6531 0.6531 2.7388 2.7388 2.9520 2.9520 3.1215 3.1215 3.8157 3.8157 4.1459 4.1459 7.3902 7.3902 7.9754 7.9754 k = 0.6298-0.2793 0.6374 ( 4142 PWs) bands (ev): -17.6827 -17.6827 -17.6731 -17.6731 -12.2327 -12.2327 -12.1403 -12.1403 -5.0463 -5.0463 -4.7720 -4.7720 -4.4808 -4.4808 -3.5407 -3.5407 -1.7288 -1.7288 -1.5667 -1.5667 -1.3008 -1.3008 -1.2041 -1.2041 -0.5024 -0.5024 0.1637 0.1637 0.2879 0.2879 0.6458 0.6458 2.7498 2.7498 2.9505 2.9505 3.1199 3.1199 3.8101 3.8101 4.1408 4.1408 7.4284 7.4284 8.0043 8.0043 k = 0.6282-0.2813 0.6196 ( 4140 PWs) bands (ev): -17.6830 -17.6830 -17.6742 -17.6742 -12.2391 -12.2391 -12.1442 -12.1442 -5.0399 -5.0399 -4.7651 -4.7651 -4.4688 -4.4688 -3.5395 -3.5395 -1.7177 -1.7177 -1.5637 -1.5637 -1.3029 -1.3029 -1.2082 -1.2082 -0.4990 -0.4990 0.1505 0.1505 0.2906 0.2906 0.6372 0.6372 2.7615 2.7615 2.9487 2.9487 3.1186 3.1186 3.8023 3.8023 4.1361 4.1361 7.4708 7.4708 8.0362 8.0362 k = 0.6265-0.2832 0.6019 ( 4141 PWs) bands (ev): -17.6833 -17.6833 -17.6754 -17.6754 -12.2463 -12.2463 -12.1485 -12.1485 -5.0330 -5.0330 -4.7583 -4.7583 -4.4563 -4.4563 -3.5386 -3.5386 -1.7062 -1.7062 -1.5595 -1.5595 -1.3037 -1.3037 -1.2100 -1.2100 -0.4949 -0.4949 0.1365 0.1365 0.2934 0.2934 0.6275 0.6275 2.7739 2.7739 2.9466 2.9466 3.1174 3.1174 3.7926 3.7926 4.1316 4.1316 7.5174 7.5174 8.0709 8.0709 k = 0.6248-0.2851 0.5841 ( 4139 PWs) bands (ev): -17.6838 -17.6838 -17.6766 -17.6766 -12.2540 -12.2540 -12.1531 -12.1531 -5.0257 -5.0257 -4.7514 -4.7514 -4.4433 -4.4433 -3.5380 -3.5380 -1.6954 -1.6954 -1.5533 -1.5533 -1.3033 -1.3033 -1.2091 -1.2091 -0.4900 -0.4900 0.1218 0.1218 0.2961 0.2961 0.6167 0.6167 2.7868 2.7868 2.9440 2.9440 3.1165 3.1165 3.7810 3.7810 4.1272 4.1272 7.5680 7.5680 8.1084 8.1084 k = 0.6232-0.2871 0.5664 ( 4139 PWs) bands (ev): -17.6843 -17.6843 -17.6779 -17.6779 -12.2624 -12.2624 -12.1581 -12.1581 -5.0180 -5.0180 -4.7447 -4.7447 -4.4299 -4.4299 -3.5377 -3.5377 -1.6866 -1.6866 -1.5441 -1.5441 -1.3016 -1.3016 -1.2053 -1.2053 -0.4844 -0.4844 0.1064 0.1064 0.2989 0.2989 0.6048 0.6048 2.8001 2.8001 2.9410 2.9410 3.1158 3.1158 3.7679 3.7679 4.1230 4.1230 7.6226 7.6226 8.1484 8.1484 k = 0.6215-0.2890 0.5486 ( 4141 PWs) bands (ev): -17.6850 -17.6850 -17.6793 -17.6793 -12.2714 -12.2714 -12.1634 -12.1634 -5.0099 -5.0099 -4.7380 -4.7380 -4.4161 -4.4161 -3.5376 -3.5376 -1.6809 -1.6809 -1.5309 -1.5309 -1.2986 -1.2986 -1.1984 -1.1984 -0.4781 -0.4781 0.0906 0.0906 0.3018 0.3018 0.5919 0.5919 2.8138 2.8138 2.9375 2.9375 3.1154 3.1154 3.7536 3.7536 4.1188 4.1188 7.6808 7.6808 8.1906 8.1906 k = 0.6198-0.2909 0.5309 ( 4142 PWs) bands (ev): -17.6857 -17.6857 -17.6808 -17.6808 -12.2808 -12.2808 -12.1689 -12.1689 -5.0016 -5.0016 -4.7313 -4.7313 -4.4022 -4.4022 -3.5379 -3.5379 -1.6791 -1.6791 -1.5131 -1.5131 -1.2943 -1.2943 -1.1884 -1.1884 -0.4713 -0.4713 0.0744 0.0744 0.3048 0.3048 0.5780 0.5780 2.8275 2.8275 2.9335 2.9335 3.1153 3.1153 3.7382 3.7382 4.1144 4.1144 7.7424 7.7424 8.2350 8.2350 k = 0.6182-0.2929 0.5131 ( 4138 PWs) bands (ev): -17.6865 -17.6865 -17.6823 -17.6823 -12.2907 -12.2907 -12.1747 -12.1747 -4.9931 -4.9931 -4.7249 -4.7249 -4.3880 -4.3880 -3.5383 -3.5383 -1.6813 -1.6813 -1.4906 -1.4906 -1.2888 -1.2888 -1.1752 -1.1752 -0.4638 -0.4638 0.0578 0.0578 0.3080 0.3080 0.5631 0.5631 2.8412 2.8412 2.9292 2.9292 3.1155 3.1155 3.7222 3.7222 4.1098 4.1098 7.8073 7.8073 8.2812 8.2812 k = 0.6165-0.2948 0.4953 ( 4145 PWs) bands (ev): -17.6873 -17.6873 -17.6839 -17.6839 -12.3009 -12.3009 -12.1807 -12.1807 -4.9844 -4.9844 -4.7185 -4.7185 -4.3739 -4.3739 -3.5390 -3.5390 -1.6870 -1.6870 -1.4639 -1.4639 -1.2819 -1.2819 -1.1590 -1.1590 -0.4558 -0.4558 0.0411 0.0411 0.3114 0.3114 0.5474 0.5474 2.8542 2.8542 2.9248 2.9248 3.1160 3.1160 3.7057 3.7057 4.1049 4.1049 7.8751 7.8751 8.3289 8.3289 k = 0.6149-0.2967 0.4776 ( 4136 PWs) bands (ev): -17.6883 -17.6883 -17.6856 -17.6856 -12.3115 -12.3115 -12.1869 -12.1869 -4.9756 -4.9756 -4.7123 -4.7123 -4.3598 -4.3598 -3.5400 -3.5400 -1.6955 -1.6955 -1.4336 -1.4336 -1.2738 -1.2738 -1.1399 -1.1399 -0.4474 -0.4474 0.0242 0.0242 0.3150 0.3150 0.5308 0.5308 2.8660 2.8660 2.9211 2.9211 3.1169 3.1169 3.6891 3.6891 4.0995 4.0995 7.9456 7.9456 8.3779 8.3779 k = 0.6132-0.2987 0.4598 ( 4146 PWs) bands (ev): -17.6893 -17.6893 -17.6873 -17.6873 -12.3224 -12.3224 -12.1932 -12.1932 -4.9667 -4.9667 -4.7064 -4.7064 -4.3458 -4.3458 -3.5411 -3.5411 -1.7062 -1.7062 -1.4005 -1.4005 -1.2644 -1.2644 -1.1179 -1.1179 -0.4384 -0.4384 0.0072 0.0072 0.3187 0.3187 0.5135 0.5135 2.8744 2.8744 2.9195 2.9195 3.1180 3.1180 3.6726 3.6726 4.0937 4.0937 8.0182 8.0182 8.4280 8.4280 k = 0.6115-0.3006 0.4421 ( 4144 PWs) bands (ev): -17.6903 -17.6903 -17.6890 -17.6890 -12.3336 -12.3336 -12.1996 -12.1996 -4.9579 -4.9579 -4.7006 -4.7006 -4.3320 -4.3320 -3.5425 -3.5425 -1.7186 -1.7186 -1.3650 -1.3650 -1.2537 -1.2537 -1.0933 -1.0933 -0.4290 -0.4290 -0.0098 -0.0098 0.3226 0.3226 0.4955 0.4955 2.8772 2.8772 2.9229 2.9229 3.1196 3.1196 3.6565 3.6565 4.0873 4.0873 8.0926 8.0926 8.4788 8.4788 k = 0.6099-0.3025 0.4243 ( 4150 PWs) bands (ev): -17.6914 -17.6914 -17.6907 -17.6907 -12.3448 -12.3448 -12.2061 -12.2061 -4.9492 -4.9492 -4.6950 -4.6950 -4.3186 -4.3186 -3.5440 -3.5440 -1.7322 -1.7322 -1.3278 -1.3278 -1.2417 -1.2417 -1.0661 -1.0661 -0.4193 -0.4193 -0.0267 -0.0267 0.3267 0.3267 0.4769 0.4769 2.8737 2.8737 2.9312 2.9312 3.1214 3.1214 3.6410 3.6410 4.0803 4.0803 8.1683 8.1683 8.5300 8.5300 k = 0.6082-0.3045 0.4066 ( 4154 PWs) bands (ev): -17.6926 -17.6926 -17.6925 -17.6925 -12.3562 -12.3562 -12.2127 -12.2127 -4.9405 -4.9405 -4.6897 -4.6897 -4.3054 -4.3054 -3.5457 -3.5457 -1.7467 -1.7467 -1.2895 -1.2895 -1.2281 -1.2281 -1.0364 -1.0364 -0.4091 -0.4091 -0.0434 -0.0434 0.3308 0.3308 0.4577 0.4577 2.8663 2.8663 2.9424 2.9424 3.1236 3.1236 3.6264 3.6264 4.0727 4.0727 8.2446 8.2446 8.5813 8.5813 k = 0.6065-0.3064 0.3888 ( 4156 PWs) bands (ev): -17.6942 -17.6942 -17.6937 -17.6937 -12.3676 -12.3676 -12.2192 -12.2192 -4.9321 -4.9321 -4.6846 -4.6846 -4.2927 -4.2927 -3.5476 -3.5476 -1.7617 -1.7617 -1.2516 -1.2516 -1.2121 -1.2121 -1.0042 -1.0042 -0.3986 -0.3986 -0.0599 -0.0599 0.3349 0.3349 0.4381 0.4381 2.8567 2.8567 2.9545 2.9545 3.1262 3.1262 3.6127 3.6127 4.0645 4.0645 8.3207 8.3207 8.6324 8.6324 k = 0.6049-0.3083 0.3711 ( 4152 PWs) bands (ev): -17.6960 -17.6960 -17.6949 -17.6949 -12.3790 -12.3790 -12.2257 -12.2257 -4.9239 -4.9239 -4.6797 -4.6797 -4.2805 -4.2805 -3.5496 -3.5496 -1.7771 -1.7771 -1.2178 -1.2178 -1.1903 -1.1903 -0.9696 -0.9696 -0.3879 -0.3879 -0.0761 -0.0761 0.3390 0.3390 0.4180 0.4180 2.8454 2.8454 2.9670 2.9670 3.1292 3.1292 3.6003 3.6003 4.0556 4.0556 8.3958 8.3958 8.6830 8.6830 k = 0.6032-0.3103 0.3533 ( 4152 PWs) bands (ev): -17.6978 -17.6978 -17.6961 -17.6961 -12.3904 -12.3904 -12.2322 -12.2322 -4.9160 -4.9160 -4.6752 -4.6752 -4.2688 -4.2688 -3.5517 -3.5517 -1.7926 -1.7926 -1.1936 -1.1936 -1.1578 -1.1578 -0.9328 -0.9328 -0.3768 -0.3768 -0.0920 -0.0920 0.3430 0.3430 0.3977 0.3977 2.8329 2.8329 2.9793 2.9793 3.1324 3.1324 3.5892 3.5892 4.0462 4.0462 8.4688 8.4688 8.7327 8.7327 k = 0.6015-0.3122 0.3355 ( 4156 PWs) bands (ev): -17.6995 -17.6995 -17.6973 -17.6973 -12.4016 -12.4016 -12.2385 -12.2385 -4.9083 -4.9083 -4.6709 -4.6709 -4.2576 -4.2576 -3.5539 -3.5539 -1.8080 -1.8080 -1.1743 -1.1743 -1.1196 -1.1196 -0.8937 -0.8937 -0.3655 -0.3655 -0.1076 -0.1076 0.3466 0.3466 0.3773 0.3773 2.8193 2.8193 2.9912 2.9912 3.1360 3.1360 3.5796 3.5796 4.0362 4.0362 8.5381 8.5381 8.7812 8.7812 k = 0.5999-0.3141 0.3178 ( 4156 PWs) bands (ev): -17.7012 -17.7012 -17.6985 -17.6985 -12.4126 -12.4126 -12.2448 -12.2448 -4.9011 -4.9011 -4.6669 -4.6669 -4.2470 -4.2470 -3.5561 -3.5561 -1.8233 -1.8233 -1.1557 -1.1557 -1.0804 -1.0804 -0.8526 -0.8526 -0.3540 -0.3540 -0.1227 -0.1227 0.3477 0.3477 0.3592 0.3592 2.8047 2.8047 3.0026 3.0026 3.1399 3.1399 3.5715 3.5715 4.0258 4.0258 8.6020 8.6020 8.8283 8.8283 k = 0.5982-0.3161 0.3000 ( 4152 PWs) bands (ev): -17.7029 -17.7029 -17.6997 -17.6997 -12.4234 -12.4234 -12.2508 -12.2508 -4.8943 -4.8943 -4.6633 -4.6633 -4.2371 -4.2371 -3.5585 -3.5585 -1.8381 -1.8381 -1.1367 -1.1367 -1.0415 -1.0415 -0.8097 -0.8097 -0.3424 -0.3424 -0.1374 -0.1374 0.3330 0.3330 0.3566 0.3566 2.7892 2.7892 3.0134 3.0134 3.1441 3.1441 3.5650 3.5650 4.0149 4.0149 8.6587 8.6587 8.8736 8.8736 k = 0.5965-0.3180 0.2823 ( 4154 PWs) bands (ev): -17.7046 -17.7046 -17.7009 -17.7009 -12.4339 -12.4339 -12.2567 -12.2567 -4.8879 -4.8879 -4.6599 -4.6599 -4.2278 -4.2278 -3.5608 -3.5608 -1.8525 -1.8525 -1.1173 -1.1173 -1.0034 -1.0034 -0.7654 -0.7654 -0.3306 -0.3306 -0.1516 -0.1516 0.3125 0.3125 0.3596 0.3596 2.7730 2.7730 3.0235 3.0235 3.1485 3.1485 3.5602 3.5602 4.0037 4.0037 8.7061 8.7061 8.9168 8.9168 k = 0.5949-0.3199 0.2645 ( 4156 PWs) bands (ev): -17.7062 -17.7062 -17.7021 -17.7021 -12.4441 -12.4441 -12.2624 -12.2624 -4.8820 -4.8820 -4.6569 -4.6569 -4.2191 -4.2191 -3.5632 -3.5632 -1.8664 -1.8664 -1.0973 -1.0973 -0.9663 -0.9663 -0.7202 -0.7202 -0.3188 -0.3188 -0.1653 -0.1653 0.2916 0.2916 0.3629 0.3629 2.7559 2.7559 3.0330 3.0330 3.1532 3.1532 3.5571 3.5571 3.9923 3.9923 8.7421 8.7421 8.9578 8.9578 k = 0.5932-0.3219 0.2468 ( 4154 PWs) bands (ev): -17.7077 -17.7077 -17.7032 -17.7032 -12.4538 -12.4538 -12.2678 -12.2678 -4.8767 -4.8767 -4.6542 -4.6542 -4.2112 -4.2112 -3.5656 -3.5656 -1.8795 -1.8795 -1.0767 -1.0767 -0.9305 -0.9305 -0.6745 -0.6745 -0.3069 -0.3069 -0.1785 -0.1785 0.2708 0.2708 0.3662 0.3662 2.7383 2.7383 3.0417 3.0417 3.1580 3.1580 3.5555 3.5555 3.9808 3.9808 8.7656 8.7656 8.9962 8.9962 k = 0.5915-0.3238 0.2290 ( 4160 PWs) bands (ev): -17.7092 -17.7092 -17.7043 -17.7043 -12.4632 -12.4632 -12.2729 -12.2729 -4.8718 -4.8718 -4.6518 -4.6518 -4.2039 -4.2039 -3.5680 -3.5680 -1.8919 -1.8919 -1.0556 -1.0556 -0.8958 -0.8958 -0.6291 -0.6291 -0.2951 -0.2951 -0.1911 -0.1911 0.2502 0.2502 0.3695 0.3695 2.7200 2.7200 3.0495 3.0495 3.1629 3.1629 3.5555 3.5555 3.9693 3.9693 8.7765 8.7765 9.0320 9.0320 k = 0.5899-0.3258 0.2112 ( 4167 PWs) bands (ev): -17.7106 -17.7106 -17.7053 -17.7053 -12.4721 -12.4721 -12.2778 -12.2778 -4.8676 -4.8676 -4.6497 -4.6497 -4.1973 -4.1973 -3.5703 -3.5703 -1.9035 -1.9035 -1.0340 -1.0340 -0.8625 -0.8625 -0.5845 -0.5845 -0.2834 -0.2834 -0.2033 -0.2033 0.2299 0.2299 0.3729 0.3729 2.7014 2.7014 3.0566 3.0566 3.1680 3.1680 3.5570 3.5570 3.9579 3.9579 8.7758 8.7758 9.0649 9.0649 k = 0.5882-0.3277 0.1935 ( 4167 PWs) bands (ev): -17.7120 -17.7120 -17.7063 -17.7063 -12.4805 -12.4805 -12.2823 -12.2823 -4.8639 -4.8639 -4.6480 -4.6480 -4.1914 -4.1914 -3.5726 -3.5726 -1.9141 -1.9141 -1.0121 -1.0121 -0.8306 -0.8306 -0.5414 -0.5414 -0.2720 -0.2720 -0.2148 -0.2148 0.2102 0.2102 0.3764 0.3764 2.6826 2.6826 3.0629 3.0629 3.1730 3.1730 3.5599 3.5599 3.9467 3.9467 8.7656 8.7657 9.0948 9.0948 k = 0.5866-0.3296 0.1757 ( 4172 PWs) bands (ev): -17.7132 -17.7132 -17.7072 -17.7072 -12.4883 -12.4883 -12.2865 -12.2865 -4.8608 -4.8608 -4.6466 -4.6466 -4.1862 -4.1862 -3.5748 -3.5748 -1.9238 -1.9238 -0.9899 -0.9899 -0.8002 -0.8002 -0.5005 -0.5005 -0.2610 -0.2610 -0.2254 -0.2254 0.1911 0.1911 0.3802 0.3802 2.6636 2.6636 3.0684 3.0684 3.1780 3.1780 3.5640 3.5640 3.9359 3.9359 8.7484 8.7484 9.1214 9.1214 k = 0.5849-0.3316 0.1580 ( 4166 PWs) bands (ev): -17.7144 -17.7144 -17.7081 -17.7081 -12.4956 -12.4956 -12.2903 -12.2903 -4.8583 -4.8583 -4.6455 -4.6455 -4.1817 -4.1817 -3.5769 -3.5769 -1.9325 -1.9325 -0.9676 -0.9676 -0.7713 -0.7713 -0.4622 -0.4622 -0.2523 -0.2523 -0.2337 -0.2337 0.1728 0.1728 0.3841 0.3841 2.6450 2.6450 3.0732 3.0732 3.1830 3.1830 3.5692 3.5692 3.9255 3.9255 8.7263 8.7263 9.1097 9.1097 k = 0.5832-0.3335 0.1402 ( 4168 PWs) bands (ev): -17.7155 -17.7155 -17.7089 -17.7089 -12.5023 -12.5023 -12.2937 -12.2937 -4.8564 -4.8564 -4.6447 -4.6447 -4.1778 -4.1778 -3.5789 -3.5789 -1.9402 -1.9402 -0.9452 -0.9452 -0.7441 -0.7441 -0.4273 -0.4273 -0.2529 -0.2529 -0.2324 -0.2324 0.1555 0.1555 0.3883 0.3883 2.6267 2.6267 3.0771 3.0771 3.1877 3.1877 3.5753 3.5753 3.9156 3.9156 8.7015 8.7015 9.0573 9.0573 k = 0.5816-0.3354 0.1225 ( 4176 PWs) bands (ev): -17.7165 -17.7165 -17.7097 -17.7097 -12.5083 -12.5083 -12.2967 -12.2967 -4.8552 -4.8552 -4.6442 -4.6442 -4.1747 -4.1747 -3.5809 -3.5809 -1.9468 -1.9468 -0.9229 -0.9229 -0.7188 -0.7188 -0.3962 -0.3962 -0.2611 -0.2611 -0.2234 -0.2234 0.1394 0.1394 0.3927 0.3927 2.6092 2.6092 3.0803 3.0803 3.1922 3.1922 3.5822 3.5822 3.9061 3.9061 8.6756 8.6756 9.0070 9.0070 k = 0.5799-0.3374 0.1047 ( 4172 PWs) bands (ev): -17.7173 -17.7173 -17.7103 -17.7103 -12.5137 -12.5137 -12.2992 -12.2992 -4.8546 -4.8546 -4.6440 -4.6440 -4.1722 -4.1722 -3.5827 -3.5827 -1.9522 -1.9522 -0.9008 -0.9008 -0.6956 -0.6956 -0.3692 -0.3692 -0.2704 -0.2704 -0.2132 -0.2132 0.1247 0.1247 0.3971 0.3971 2.5928 2.5928 3.0828 3.0828 3.1965 3.1965 3.5898 3.5898 3.8972 3.8972 8.6500 8.6500 8.9599 8.9599 k = 0.5782-0.3393 0.0870 ( 4168 PWs) bands (ev): -17.7181 -17.7181 -17.7109 -17.7109 -12.5184 -12.5184 -12.3014 -12.3014 -4.8546 -4.8546 -4.6441 -4.6441 -4.1704 -4.1704 -3.5843 -3.5843 -1.9566 -1.9566 -0.8791 -0.8791 -0.6745 -0.6745 -0.3465 -0.3465 -0.2795 -0.2795 -0.2032 -0.2032 0.1115 0.1115 0.4014 0.4014 2.5779 2.5779 3.0846 3.0846 3.2004 3.2004 3.5980 3.5980 3.8887 3.8887 8.6258 8.6258 8.9170 8.9170 k = 0.5766-0.3412 0.0692 ( 4164 PWs) bands (ev): -17.7188 -17.7188 -17.7113 -17.7113 -12.5224 -12.5224 -12.3031 -12.3031 -4.8552 -4.8552 -4.6445 -4.6445 -4.1692 -4.1692 -3.5858 -3.5858 -1.9598 -1.9598 -0.8580 -0.8580 -0.6560 -0.6560 -0.3288 -0.3288 -0.2876 -0.2876 -0.1936 -0.1936 0.1001 0.1001 0.4051 0.4051 2.5647 2.5647 3.0857 3.0857 3.2039 3.2039 3.6066 3.6066 3.8807 3.8807 8.6037 8.6037 8.8789 8.8789 k = 0.5749-0.3432 0.0514 ( 4154 PWs) bands (ev): -17.7193 -17.7193 -17.7117 -17.7117 -12.5257 -12.5257 -12.3043 -12.3043 -4.8564 -4.8564 -4.6452 -4.6452 -4.1687 -4.1687 -3.5872 -3.5872 -1.9618 -1.9618 -0.8377 -0.8377 -0.6401 -0.6401 -0.3179 -0.3179 -0.2925 -0.2925 -0.1846 -0.1846 0.0906 0.0906 0.4079 0.4079 2.5537 2.5537 3.0861 3.0861 3.2070 3.2070 3.6157 3.6157 3.8729 3.8729 8.5845 8.5845 8.8461 8.8461 k = 0.5732-0.3451 0.0337 ( 4157 PWs) bands (ev): -17.7198 -17.7198 -17.7120 -17.7120 -12.5282 -12.5282 -12.3051 -12.3051 -4.8583 -4.8583 -4.6462 -4.6462 -4.1689 -4.1689 -3.5884 -3.5884 -1.9628 -1.9628 -0.8185 -0.8185 -0.6272 -0.6272 -0.3175 -0.3175 -0.2903 -0.2903 -0.1765 -0.1765 0.0833 0.0833 0.4095 0.4095 2.5451 2.5451 3.0858 3.0858 3.2096 3.2096 3.6251 3.6251 3.8654 3.8654 8.5686 8.5686 8.8191 8.8191 k = 0.5716-0.3470 0.0159 ( 4159 PWs) bands (ev): -17.7201 -17.7201 -17.7122 -17.7122 -12.5300 -12.5300 -12.3054 -12.3054 -4.8607 -4.8607 -4.6474 -4.6474 -4.1697 -4.1697 -3.5894 -3.5894 -1.9626 -1.9626 -0.8006 -0.8006 -0.6174 -0.6174 -0.3234 -0.3234 -0.2846 -0.2846 -0.1693 -0.1693 0.0782 0.0782 0.4093 0.4093 2.5392 2.5392 3.0848 3.0848 3.2118 3.2118 3.6347 3.6347 3.8580 3.8580 8.5564 8.5564 8.7979 8.7979 k = 0.5699-0.3490-0.0018 ( 4155 PWs) bands (ev): -17.7203 -17.7203 -17.7123 -17.7123 -12.5311 -12.5311 -12.3053 -12.3053 -4.8638 -4.8638 -4.6488 -4.6488 -4.1711 -4.1711 -3.5903 -3.5903 -1.9614 -1.9614 -0.7844 -0.7844 -0.6108 -0.6108 -0.3305 -0.3305 -0.2800 -0.2800 -0.1631 -0.1631 0.0754 0.0754 0.4072 0.4072 2.5363 2.5363 3.0832 3.0832 3.2135 3.2135 3.6445 3.6445 3.8509 3.8509 8.5483 8.5483 8.7828 8.7828 k = 0.5682-0.3509-0.0196 ( 4153 PWs) bands (ev): -17.7204 -17.7204 -17.7123 -17.7123 -12.5314 -12.5314 -12.3046 -12.3046 -4.8674 -4.8674 -4.6505 -4.6505 -4.1732 -4.1732 -3.5909 -3.5909 -1.9590 -1.9590 -0.7703 -0.7703 -0.6077 -0.6077 -0.3371 -0.3371 -0.2777 -0.2777 -0.1579 -0.1579 0.0750 0.0750 0.4029 0.4029 2.5363 2.5363 3.0809 3.0809 3.2147 3.2147 3.6543 3.6543 3.8441 3.8441 8.5442 8.5442 8.7737 8.7737 k = 0.5666-0.3528-0.0373 ( 4151 PWs) bands (ev): -17.7204 -17.7204 -17.7122 -17.7122 -12.5310 -12.5310 -12.3035 -12.3035 -4.8716 -4.8716 -4.6524 -4.6524 -4.1760 -4.1760 -3.5914 -3.5914 -1.9557 -1.9557 -0.7587 -0.7587 -0.6079 -0.6079 -0.3427 -0.3427 -0.2779 -0.2779 -0.1537 -0.1537 0.0771 0.0771 0.3964 0.3964 2.5393 2.5393 3.0780 3.0780 3.2154 3.2154 3.6638 3.6638 3.8378 3.8378 8.5443 8.5443 8.7703 8.7703 k = 0.5649-0.3548-0.0551 ( 4147 PWs) bands (ev): -17.7203 -17.7203 -17.7120 -17.7120 -12.5298 -12.5298 -12.3020 -12.3020 -4.8763 -4.8763 -4.6546 -4.6546 -4.1794 -4.1794 -3.5917 -3.5917 -1.9513 -1.9513 -0.7499 -0.7499 -0.6114 -0.6114 -0.3466 -0.3466 -0.2809 -0.2809 -0.1504 -0.1504 0.0815 0.0815 0.3879 0.3879 2.5452 2.5452 3.0744 3.0744 3.2156 3.2156 3.6725 3.6725 3.8327 3.8327 8.5484 8.5484 8.7724 8.7724 k = 0.5649-0.3548-0.0551 ( 4147 PWs) bands (ev): -17.7203 -17.7203 -17.7120 -17.7120 -12.5298 -12.5298 -12.3020 -12.3020 -4.8763 -4.8763 -4.6546 -4.6546 -4.1794 -4.1794 -3.5917 -3.5917 -1.9513 -1.9513 -0.7499 -0.7499 -0.6114 -0.6114 -0.3466 -0.3466 -0.2809 -0.2809 -0.1504 -0.1504 0.0815 0.0815 0.3879 0.3879 2.5452 2.5452 3.0744 3.0744 3.2156 3.2156 3.6725 3.6725 3.8327 3.8327 8.5484 8.5484 8.7724 8.7724 k = 0.5556-0.3656-0.0472 ( 4149 PWs) bands (ev): -17.7211 -17.7211 -17.7111 -17.7111 -12.5316 -12.5316 -12.3029 -12.3029 -4.8742 -4.8742 -4.6448 -4.6448 -4.1745 -4.1745 -3.5870 -3.5870 -1.9694 -1.9694 -0.7637 -0.7637 -0.6099 -0.6099 -0.3506 -0.3506 -0.2772 -0.2772 -0.1482 -0.1482 0.0787 0.0787 0.3980 0.3980 2.5416 2.5416 3.0782 3.0782 3.2160 3.2160 3.6627 3.6627 3.8287 3.8287 8.5575 8.5575 8.8196 8.8196 k = 0.5464-0.3763-0.0394 ( 4151 PWs) bands (ev): -17.7217 -17.7217 -17.7103 -17.7103 -12.5331 -12.5331 -12.3037 -12.3037 -4.8724 -4.8724 -4.6364 -4.6364 -4.1703 -4.1703 -3.5830 -3.5830 -1.9850 -1.9850 -0.7756 -0.7756 -0.6087 -0.6087 -0.3542 -0.3542 -0.2739 -0.2739 -0.1464 -0.1464 0.0765 0.0765 0.4069 0.4069 2.5384 2.5384 3.0815 3.0815 3.2164 3.2164 3.6535 3.6535 3.8259 3.8259 8.5596 8.5596 8.8688 8.8688 k = 0.5371-0.3871-0.0315 ( 4146 PWs) bands (ev): -17.7223 -17.7223 -17.7097 -17.7097 -12.5343 -12.5343 -12.3044 -12.3044 -4.8708 -4.8708 -4.6294 -4.6294 -4.1669 -4.1669 -3.5796 -3.5796 -1.9978 -1.9978 -0.7855 -0.7855 -0.6078 -0.6078 -0.3574 -0.3574 -0.2711 -0.2711 -0.1449 -0.1449 0.0748 0.0748 0.4144 0.4144 2.5359 2.5359 3.0842 3.0842 3.2167 3.2167 3.6453 3.6453 3.8241 3.8241 8.5587 8.5587 8.9148 8.9148 k = 0.5278-0.3979-0.0236 ( 4152 PWs) bands (ev): -17.7227 -17.7227 -17.7092 -17.7092 -12.5353 -12.5353 -12.3049 -12.3049 -4.8695 -4.8695 -4.6240 -4.6240 -4.1643 -4.1643 -3.5770 -3.5770 -2.0079 -2.0079 -0.7932 -0.7932 -0.6071 -0.6071 -0.3599 -0.3599 -0.2689 -0.2689 -0.1438 -0.1438 0.0734 0.0734 0.4204 0.4204 2.5338 2.5338 3.0862 3.0862 3.2170 3.2170 3.6386 3.6386 3.8228 3.8228 8.5568 8.5568 8.9541 8.9541 k = 0.5185-0.4087-0.0157 ( 4157 PWs) bands (ev): -17.7230 -17.7230 -17.7088 -17.7088 -12.5359 -12.5359 -12.3053 -12.3053 -4.8686 -4.8686 -4.6201 -4.6201 -4.1624 -4.1624 -3.5751 -3.5751 -2.0151 -2.0151 -0.7988 -0.7988 -0.6067 -0.6067 -0.3618 -0.3618 -0.2673 -0.2673 -0.1430 -0.1430 0.0725 0.0725 0.4248 0.4248 2.5323 2.5323 3.0877 3.0877 3.2172 3.2172 3.6336 3.6336 3.8220 3.8220 8.5549 8.5549 8.9841 8.9841 k = 0.5093-0.4194-0.0079 ( 4153 PWs) bands (ev): -17.7232 -17.7232 -17.7086 -17.7086 -12.5363 -12.5363 -12.3055 -12.3055 -4.8680 -4.8680 -4.6177 -4.6177 -4.1613 -4.1613 -3.5740 -3.5740 -2.0195 -2.0195 -0.8022 -0.8022 -0.6064 -0.6064 -0.3629 -0.3629 -0.2663 -0.2663 -0.1425 -0.1425 0.0720 0.0720 0.4275 0.4275 2.5314 2.5314 3.0886 3.0886 3.2173 3.2173 3.6305 3.6305 3.8216 3.8216 8.5536 8.5536 9.0029 9.0029 k = 0.5000-0.4302 0.0000 ( 4154 PWs) bands (ev): -17.7232 -17.7232 -17.7085 -17.7085 -12.5365 -12.5365 -12.3056 -12.3056 -4.8678 -4.8678 -4.6169 -4.6169 -4.1609 -4.1609 -3.5736 -3.5736 -2.0209 -2.0209 -0.8033 -0.8033 -0.6063 -0.6063 -0.3633 -0.3633 -0.2659 -0.2659 -0.1423 -0.1423 0.0718 0.0718 0.4284 0.4284 2.5311 2.5311 3.0889 3.0889 3.2174 3.2174 3.6295 3.6295 3.8214 3.8214 8.5532 8.5532 9.0093 9.0093 k = 0.5000-0.4302 0.0000 ( 4154 PWs) bands (ev): -17.7232 -17.7232 -17.7085 -17.7085 -12.5365 -12.5365 -12.3056 -12.3056 -4.8678 -4.8678 -4.6169 -4.6169 -4.1609 -4.1609 -3.5736 -3.5736 -2.0209 -2.0209 -0.8033 -0.8033 -0.6063 -0.6063 -0.3633 -0.3633 -0.2659 -0.2659 -0.1423 -0.1423 0.0718 0.0718 0.4284 0.4284 2.5311 2.5311 3.0889 3.0889 3.2174 3.2174 3.6295 3.6295 3.8214 3.8214 8.5532 8.5532 9.0093 9.0093 k = 0.4865-0.4186 0.0000 ( 4158 PWs) bands (ev): -17.7234 -17.7234 -17.7084 -17.7084 -12.5364 -12.5364 -12.3055 -12.3055 -4.8686 -4.8686 -4.6170 -4.6170 -4.1609 -4.1609 -3.5758 -3.5758 -2.0189 -2.0189 -0.8017 -0.8017 -0.6062 -0.6062 -0.3639 -0.3639 -0.2652 -0.2652 -0.1417 -0.1417 0.0719 0.0719 0.4287 0.4287 2.5310 2.5310 3.0886 3.0886 3.2172 3.2172 3.6302 3.6302 3.8216 3.8216 8.5380 8.5380 9.0084 9.0084 k = 0.4730-0.4070 0.0000 ( 4158 PWs) bands (ev): -17.7238 -17.7238 -17.7081 -17.7081 -12.5360 -12.5360 -12.3051 -12.3051 -4.8707 -4.8707 -4.6174 -4.6174 -4.1611 -4.1611 -3.5825 -3.5825 -2.0128 -2.0128 -0.7972 -0.7972 -0.6059 -0.6059 -0.3654 -0.3654 -0.2630 -0.2630 -0.1401 -0.1401 0.0721 0.0721 0.4295 0.4295 2.5309 2.5309 3.0878 3.0878 3.2169 3.2169 3.6323 3.6323 3.8222 3.8222 8.4954 8.4954 9.0057 9.0057 k = 0.4595-0.3953 0.0000 ( 4156 PWs) bands (ev): -17.7245 -17.7245 -17.7076 -17.7076 -12.5354 -12.5354 -12.3045 -12.3045 -4.8743 -4.8743 -4.6179 -4.6179 -4.1614 -4.1614 -3.5934 -3.5934 -2.0029 -2.0029 -0.7895 -0.7895 -0.6054 -0.6054 -0.3677 -0.3677 -0.2598 -0.2598 -0.1372 -0.1372 0.0725 0.0725 0.4310 0.4310 2.5308 2.5308 3.0865 3.0865 3.2162 3.2162 3.6359 3.6359 3.8232 3.8232 8.4319 8.4319 9.0012 9.0012 k = 0.4459-0.3837 0.0000 ( 4158 PWs) bands (ev): -17.7254 -17.7254 -17.7070 -17.7070 -12.5345 -12.5345 -12.3036 -12.3036 -4.8793 -4.8793 -4.6187 -4.6187 -4.1619 -4.1619 -3.6083 -3.6083 -1.9894 -1.9894 -0.7789 -0.7789 -0.6047 -0.6047 -0.3705 -0.3705 -0.2559 -0.2559 -0.1331 -0.1331 0.0731 0.0731 0.4330 0.4330 2.5305 2.5305 3.0846 3.0846 3.2154 3.2154 3.6406 3.6406 3.8248 3.8248 8.3537 8.3537 8.9948 8.9948 k = 0.4324-0.3721 0.0000 ( 4156 PWs) bands (ev): -17.7266 -17.7266 -17.7062 -17.7062 -12.5334 -12.5334 -12.3026 -12.3026 -4.8857 -4.8857 -4.6197 -4.6197 -4.1627 -4.1627 -3.6266 -3.6266 -1.9728 -1.9728 -0.7653 -0.7653 -0.6037 -0.6037 -0.3734 -0.3734 -0.2518 -0.2518 -0.1276 -0.1276 0.0739 0.0739 0.4355 0.4355 2.5302 2.5302 3.0822 3.0822 3.2143 3.2143 3.6466 3.6466 3.8269 3.8269 8.2655 8.2655 8.9865 8.9865 k = 0.4189-0.3605 0.0000 ( 4156 PWs) bands (ev): -17.7279 -17.7279 -17.7052 -17.7052 -12.5320 -12.5320 -12.3012 -12.3012 -4.8933 -4.8933 -4.6209 -4.6209 -4.1637 -4.1637 -3.6479 -3.6479 -1.9533 -1.9533 -0.7489 -0.7489 -0.6024 -0.6024 -0.3763 -0.3763 -0.2478 -0.2478 -0.1208 -0.1208 0.0749 0.0749 0.4385 0.4385 2.5298 2.5298 3.0792 3.0792 3.2132 3.2132 3.6536 3.6536 3.8297 3.8297 8.1705 8.1705 8.9762 8.9762 k = 0.4054-0.3488 0.0000 ( 4152 PWs) bands (ev): -17.7295 -17.7295 -17.7041 -17.7041 -12.5305 -12.5305 -12.2997 -12.2997 -4.9022 -4.9022 -4.6224 -4.6224 -4.1652 -4.1652 -3.6717 -3.6717 -1.9316 -1.9316 -0.7298 -0.7298 -0.6007 -0.6007 -0.3789 -0.3789 -0.2442 -0.2442 -0.1126 -0.1126 0.0762 0.0762 0.4421 0.4421 2.5294 2.5294 3.0757 3.0757 3.2119 3.2119 3.6614 3.6614 3.8335 3.8335 8.0706 8.0706 8.9640 8.9640 k = 0.3919-0.3372 0.0000 ( 4150 PWs) bands (ev): -17.7313 -17.7313 -17.7028 -17.7028 -12.5287 -12.5287 -12.2979 -12.2979 -4.9122 -4.9122 -4.6240 -4.6240 -4.1672 -4.1672 -3.6973 -3.6973 -1.9080 -1.9080 -0.7084 -0.7084 -0.5984 -0.5984 -0.3812 -0.3812 -0.2412 -0.2412 -0.1030 -0.1030 0.0778 0.0778 0.4460 0.4460 2.5290 2.5290 3.0716 3.0716 3.2105 3.2105 3.6697 3.6697 3.8383 3.8383 7.9673 7.9673 8.9497 8.9497 k = 0.3784-0.3256 0.0000 ( 4152 PWs) bands (ev): -17.7333 -17.7333 -17.7015 -17.7015 -12.5268 -12.5268 -12.2960 -12.2960 -4.9233 -4.9233 -4.6258 -4.6258 -4.1700 -4.1700 -3.7240 -3.7240 -1.8831 -1.8831 -0.6851 -0.6851 -0.5951 -0.5951 -0.3830 -0.3830 -0.2389 -0.2389 -0.0923 -0.0923 0.0797 0.0797 0.4504 0.4504 2.5284 2.5284 3.0669 3.0669 3.2090 3.2090 3.6781 3.6781 3.8444 3.8444 7.8618 7.8618 8.9335 8.9335 k = 0.3649-0.3139 0.0000 ( 4150 PWs) bands (ev): -17.7354 -17.7354 -17.7000 -17.7000 -12.5247 -12.5247 -12.2938 -12.2938 -4.9353 -4.9353 -4.6278 -4.6278 -4.1737 -4.1737 -3.7514 -3.7514 -1.8572 -1.8572 -0.6612 -0.6612 -0.5896 -0.5896 -0.3843 -0.3843 -0.2372 -0.2372 -0.0805 -0.0805 0.0820 0.0820 0.4551 0.4551 2.5278 2.5278 3.0618 3.0618 3.2076 3.2076 3.6865 3.6865 3.8521 3.8521 7.7547 7.7547 8.9154 8.9154 k = 0.3514-0.3023 0.0000 ( 4156 PWs) bands (ev): -17.7377 -17.7377 -17.6984 -17.6984 -12.5224 -12.5224 -12.2915 -12.2915 -4.9483 -4.9483 -4.6299 -4.6299 -4.1787 -4.1787 -3.7786 -3.7786 -1.8307 -1.8307 -0.6394 -0.6394 -0.5795 -0.5795 -0.3850 -0.3850 -0.2361 -0.2361 -0.0680 -0.0680 0.0847 0.0847 0.4602 0.4602 2.5271 2.5271 3.0561 3.0561 3.2062 3.2062 3.6944 3.6944 3.8615 3.8615 7.6468 7.6468 8.8955 8.8955 k = 0.3378-0.2907 0.0000 ( 4156 PWs) bands (ev): -17.7401 -17.7401 -17.6967 -17.6967 -12.5200 -12.5200 -12.2891 -12.2891 -4.9620 -4.9620 -4.6322 -4.6322 -4.1852 -4.1852 -3.8049 -3.8049 -1.8040 -1.8040 -0.6236 -0.6236 -0.5610 -0.5610 -0.3852 -0.3852 -0.2355 -0.2355 -0.0549 -0.0549 0.0879 0.0879 0.4656 0.4656 2.5265 2.5265 3.0499 3.0499 3.2048 3.2048 3.7016 3.7016 3.8730 3.8730 7.5385 7.5385 8.8738 8.8738 k = 0.3243-0.2791 0.0000 ( 4154 PWs) bands (ev): -17.7426 -17.7426 -17.6950 -17.6950 -12.5175 -12.5175 -12.2865 -12.2865 -4.9764 -4.9764 -4.6346 -4.6346 -4.1935 -4.1935 -3.8298 -3.8298 -1.7773 -1.7773 -0.6145 -0.6145 -0.5336 -0.5336 -0.3847 -0.3847 -0.2353 -0.2353 -0.0413 -0.0413 0.0915 0.0915 0.4712 0.4712 2.5257 2.5257 3.0433 3.0433 3.2035 3.2035 3.7078 3.7078 3.8865 3.8865 7.4304 7.4304 8.8506 8.8506 k = 0.3108-0.2674 0.0000 ( 4156 PWs) bands (ev): -17.7453 -17.7453 -17.6931 -17.6931 -12.5148 -12.5148 -12.2838 -12.2838 -4.9914 -4.9914 -4.6371 -4.6371 -4.2040 -4.2040 -3.8526 -3.8526 -1.7510 -1.7510 -0.6093 -0.6093 -0.5005 -0.5005 -0.3836 -0.3836 -0.2355 -0.2355 -0.0275 -0.0275 0.0956 0.0956 0.4769 0.4769 2.5249 2.5249 3.0363 3.0363 3.2024 3.2024 3.7130 3.7130 3.9022 3.9022 7.3229 7.3229 8.8260 8.8260 k = 0.2973-0.2558 0.0000 ( 4158 PWs) bands (ev): -17.7480 -17.7480 -17.6913 -17.6913 -12.5121 -12.5121 -12.2810 -12.2810 -5.0068 -5.0068 -4.6397 -4.6397 -4.2170 -4.2170 -3.8728 -3.8728 -1.7253 -1.7253 -0.6059 -0.6059 -0.4645 -0.4645 -0.3814 -0.3814 -0.2359 -0.2359 -0.0135 -0.0135 0.1001 0.1001 0.4829 0.4829 2.5241 2.5241 3.0290 3.0290 3.2013 3.2013 3.7171 3.7171 3.9197 3.9197 7.2164 7.2164 8.8002 8.8002 k = 0.2838-0.2442 0.0000 ( 4168 PWs) bands (ev): -17.7508 -17.7508 -17.6893 -17.6893 -12.5094 -12.5094 -12.2781 -12.2781 -5.0225 -5.0225 -4.6424 -4.6424 -4.2324 -4.2324 -3.8900 -3.8900 -1.7004 -1.7004 -0.6034 -0.6034 -0.4284 -0.4284 -0.3766 -0.3766 -0.2365 -0.2365 0.0003 0.0003 0.1052 0.1052 0.4890 0.4890 2.5232 2.5232 3.0214 3.0214 3.2003 3.2003 3.7202 3.7202 3.9389 3.9389 7.1112 7.1112 8.7734 8.7734 k = 0.2703-0.2326 0.0000 ( 4166 PWs) bands (ev): -17.7536 -17.7536 -17.6873 -17.6873 -12.5066 -12.5066 -12.2751 -12.2751 -5.0384 -5.0384 -4.6451 -4.6451 -4.2503 -4.2503 -3.9041 -3.9041 -1.6763 -1.6763 -0.6014 -0.6014 -0.4001 -0.4001 -0.3621 -0.3621 -0.2369 -0.2369 0.0140 0.0140 0.1107 0.1107 0.4951 0.4951 2.5223 2.5223 3.0136 3.0136 3.1995 3.1995 3.7224 3.7224 3.9597 3.9597 7.0077 7.0077 8.7460 8.7460 k = 0.2568-0.2209 0.0000 ( 4154 PWs) bands (ev): -17.7564 -17.7564 -17.6853 -17.6853 -12.5037 -12.5037 -12.2721 -12.2721 -5.0544 -5.0544 -4.6478 -4.6478 -4.2704 -4.2704 -3.9151 -3.9151 -1.6533 -1.6533 -0.5997 -0.5997 -0.3886 -0.3886 -0.3301 -0.3301 -0.2368 -0.2368 0.0275 0.0275 0.1167 0.1167 0.5013 0.5013 2.5214 2.5214 3.0056 3.0056 3.1988 3.1988 3.7239 3.7239 3.9816 3.9817 6.9062 6.9062 8.7180 8.7180 k = 0.2432-0.2093 0.0000 ( 4162 PWs) bands (ev): -17.7593 -17.7593 -17.6833 -17.6833 -12.5009 -12.5009 -12.2691 -12.2691 -5.0705 -5.0705 -4.6505 -4.6505 -4.2922 -4.2922 -3.9234 -3.9234 -1.6314 -1.6314 -0.5983 -0.5983 -0.3839 -0.3839 -0.2923 -0.2923 -0.2346 -0.2346 0.0407 0.0407 0.1230 0.1230 0.5075 0.5075 2.5204 2.5204 2.9975 2.9975 3.1982 3.1982 3.7247 3.7247 4.0044 4.0044 6.8071 6.8071 8.6899 8.6899 k = 0.2297-0.1977 0.0000 ( 4160 PWs) bands (ev): -17.7621 -17.7621 -17.6813 -17.6813 -12.4981 -12.4981 -12.2661 -12.2661 -5.0863 -5.0863 -4.6532 -4.6532 -4.3153 -4.3153 -3.9292 -3.9292 -1.6107 -1.6107 -0.5969 -0.5969 -0.3808 -0.3808 -0.2629 -0.2629 -0.2219 -0.2219 0.0535 0.0535 0.1297 0.1297 0.5136 0.5136 2.5195 2.5195 2.9894 2.9894 3.1978 3.1978 3.7249 3.7249 4.0279 4.0279 6.7107 6.7107 8.6618 8.6618 k = 0.2162-0.1860 0.0000 ( 4166 PWs) bands (ev): -17.7649 -17.7649 -17.6794 -17.6794 -12.4954 -12.4954 -12.2632 -12.2632 -5.1020 -5.1020 -4.6559 -4.6559 -4.3392 -4.3392 -3.9329 -3.9329 -1.5912 -1.5912 -0.5958 -0.5958 -0.3782 -0.3782 -0.2534 -0.2534 -0.1885 -0.1885 0.0659 0.0659 0.1366 0.1366 0.5197 0.5197 2.5185 2.5185 2.9813 2.9813 3.1974 3.1974 3.7247 3.7247 4.0516 4.0516 6.6174 6.6174 8.6339 8.6339 k = 0.2027-0.1744 0.0000 ( 4164 PWs) bands (ev): -17.7676 -17.7676 -17.6774 -17.6774 -12.4927 -12.4927 -12.2602 -12.2602 -5.1173 -5.1173 -4.6585 -4.6585 -4.3635 -4.3635 -3.9349 -3.9349 -1.5730 -1.5730 -0.5947 -0.5947 -0.3758 -0.3758 -0.2521 -0.2521 -0.1471 -0.1471 0.0781 0.0781 0.1437 0.1437 0.5256 0.5256 2.5176 2.5176 2.9733 2.9733 3.1972 3.1972 3.7240 3.7240 4.0755 4.0755 6.5274 6.5274 8.6065 8.6065 k = 0.1892-0.1628 0.0000 ( 4164 PWs) bands (ev): -17.7703 -17.7703 -17.6755 -17.6755 -12.4901 -12.4901 -12.2574 -12.2574 -5.1321 -5.1321 -4.6611 -4.6611 -4.3876 -4.3876 -3.9355 -3.9355 -1.5561 -1.5561 -0.5938 -0.5938 -0.3735 -0.3735 -0.2525 -0.2525 -0.1045 -0.1045 0.0899 0.0899 0.1509 0.1509 0.5314 0.5314 2.5167 2.5167 2.9654 2.9654 3.1970 3.1970 3.7231 3.7231 4.0992 4.0992 6.4412 6.4412 8.5799 8.5799 k = 0.1757-0.1512 0.0000 ( 4167 PWs) bands (ev): -17.7729 -17.7729 -17.6737 -17.6737 -12.4876 -12.4876 -12.2546 -12.2546 -5.1464 -5.1464 -4.6635 -4.6635 -4.4112 -4.4112 -3.9351 -3.9351 -1.5404 -1.5404 -0.5930 -0.5930 -0.3714 -0.3714 -0.2536 -0.2536 -0.0625 -0.0625 0.1016 0.1016 0.1580 0.1580 0.5370 0.5370 2.5157 2.5157 2.9578 2.9578 3.1969 3.1969 3.7219 3.7219 4.1224 4.1224 6.3590 6.3590 8.5542 8.5542 k = 0.1622-0.1395 0.0000 ( 4171 PWs) bands (ev): -17.7753 -17.7753 -17.6720 -17.6720 -12.4852 -12.4852 -12.2520 -12.2520 -5.1600 -5.1600 -4.6659 -4.6659 -4.4340 -4.4340 -3.9339 -3.9339 -1.5260 -1.5260 -0.5923 -0.5923 -0.3694 -0.3694 -0.2549 -0.2549 -0.0220 -0.0220 0.1134 0.1134 0.1651 0.1651 0.5423 0.5423 2.5148 2.5148 2.9504 2.9504 3.1969 3.1969 3.7205 3.7205 4.1450 4.1450 6.2812 6.2812 8.5297 8.5297 k = 0.1486-0.1279 0.0000 ( 4171 PWs) bands (ev): -17.7777 -17.7777 -17.6703 -17.6703 -12.4829 -12.4829 -12.2494 -12.2494 -5.1729 -5.1729 -4.6681 -4.6681 -4.4557 -4.4557 -3.9321 -3.9321 -1.5129 -1.5129 -0.5916 -0.5916 -0.3675 -0.3675 -0.2562 -0.2562 0.0159 0.0159 0.1257 0.1257 0.1719 0.1719 0.5474 0.5474 2.5139 2.5139 2.9434 2.9434 3.1970 3.1970 3.7189 3.7189 4.1666 4.1666 6.2082 6.2082 8.5064 8.5064 k = 0.1351-0.1163 0.0000 ( 4165 PWs) bands (ev): -17.7798 -17.7798 -17.6687 -17.6687 -12.4808 -12.4808 -12.2471 -12.2471 -5.1849 -5.1849 -4.6702 -4.6702 -4.4762 -4.4762 -3.9299 -3.9299 -1.5010 -1.5010 -0.5910 -0.5910 -0.3658 -0.3658 -0.2576 -0.2576 0.0498 0.0498 0.1395 0.1395 0.1785 0.1785 0.5521 0.5521 2.5131 2.5131 2.9367 2.9367 3.1971 3.1971 3.7173 3.7173 4.1872 4.1872 6.1403 6.1403 8.4846 8.4846 k = 0.1216-0.1046 0.0000 ( 4163 PWs) bands (ev): -17.7819 -17.7819 -17.6673 -17.6673 -12.4788 -12.4788 -12.2449 -12.2449 -5.1961 -5.1961 -4.6721 -4.6721 -4.4951 -4.4951 -3.9275 -3.9275 -1.4903 -1.4903 -0.5905 -0.5905 -0.3642 -0.3642 -0.2589 -0.2589 0.0783 0.0783 0.1558 0.1558 0.1846 0.1846 0.5566 0.5566 2.5123 2.5123 2.9305 2.9305 3.1973 3.1973 3.7157 3.7157 4.2064 4.2064 6.0777 6.0777 8.4645 8.4645 k = 0.1081-0.0930 0.0000 ( 4171 PWs) bands (ev): -17.7837 -17.7837 -17.6659 -17.6659 -12.4771 -12.4771 -12.2428 -12.2428 -5.2063 -5.2063 -4.6739 -4.6739 -4.5124 -4.5124 -3.9250 -3.9250 -1.4808 -1.4808 -0.5901 -0.5901 -0.3627 -0.3627 -0.2602 -0.2602 0.1000 0.1000 0.1755 0.1755 0.1903 0.1903 0.5607 0.5607 2.5115 2.5115 2.9248 2.9248 3.1975 3.1975 3.7140 3.7140 4.2241 4.2241 6.0208 6.0208 8.4461 8.4461 k = 0.0946-0.0814 0.0000 ( 4169 PWs) bands (ev): -17.7854 -17.7854 -17.6647 -17.6647 -12.4755 -12.4755 -12.2410 -12.2410 -5.2154 -5.2154 -4.6754 -4.6754 -4.5280 -4.5280 -3.9225 -3.9225 -1.4725 -1.4725 -0.5898 -0.5898 -0.3614 -0.3614 -0.2613 -0.2613 0.1155 0.1155 0.1951 0.1951 0.1980 0.1980 0.5644 0.5644 2.5109 2.5109 2.9196 2.9196 3.1977 3.1977 3.7124 3.7124 4.2401 4.2401 5.9699 5.9699 8.4296 8.4296 k = 0.0811-0.0698 0.0000 ( 4163 PWs) bands (ev): -17.7868 -17.7868 -17.6637 -17.6637 -12.4741 -12.4741 -12.2394 -12.2394 -5.2234 -5.2234 -4.6768 -4.6768 -4.5417 -4.5417 -3.9202 -3.9202 -1.4654 -1.4654 -0.5895 -0.5895 -0.3603 -0.3603 -0.2624 -0.2624 0.1264 0.1264 0.2000 0.2000 0.2202 0.2202 0.5677 0.5677 2.5103 2.5103 2.9151 2.9151 3.1979 3.1979 3.7109 3.7109 4.2543 4.2543 5.9253 5.9253 8.4150 8.4150 k = 0.0676-0.0581 0.0000 ( 4163 PWs) bands (ev): -17.7881 -17.7881 -17.6628 -17.6628 -12.4729 -12.4729 -12.2380 -12.2380 -5.2303 -5.2303 -4.6780 -4.6780 -4.5534 -4.5534 -3.9181 -3.9181 -1.4594 -1.4594 -0.5893 -0.5893 -0.3594 -0.3594 -0.2633 -0.2633 0.1345 0.1345 0.2040 0.2040 0.2411 0.2411 0.5705 0.5705 2.5098 2.5098 2.9112 2.9112 3.1981 3.1981 3.7095 3.7095 4.2664 4.2664 5.8871 5.8871 8.4026 8.4026 k = 0.0541-0.0465 0.0000 ( 4167 PWs) bands (ev): -17.7891 -17.7891 -17.6620 -17.6620 -12.4719 -12.4719 -12.2369 -12.2369 -5.2360 -5.2360 -4.6790 -4.6790 -4.5630 -4.5630 -3.9163 -3.9163 -1.4546 -1.4546 -0.5891 -0.5891 -0.3586 -0.3586 -0.2640 -0.2640 0.1404 0.1404 0.2073 0.2073 0.2594 0.2594 0.5729 0.5729 2.5094 2.5094 2.9078 2.9078 3.1982 3.1982 3.7083 3.7083 4.2765 4.2765 5.8556 5.8556 8.3923 8.3923 k = 0.0405-0.0349 0.0000 ( 4165 PWs) bands (ev): -17.7899 -17.7899 -17.6614 -17.6614 -12.4711 -12.4711 -12.2360 -12.2360 -5.2405 -5.2405 -4.6798 -4.6798 -4.5706 -4.5706 -3.9148 -3.9148 -1.4508 -1.4508 -0.5889 -0.5889 -0.3580 -0.3580 -0.2646 -0.2646 0.1448 0.1448 0.2099 0.2099 0.2741 0.2741 0.5748 0.5748 2.5090 2.5090 2.9053 2.9053 3.1984 3.1984 3.7073 3.7073 4.2845 4.2845 5.8309 5.8309 8.3842 8.3842 k = 0.0270-0.0233 0.0000 ( 4167 PWs) bands (ev): -17.7905 -17.7905 -17.6610 -17.6610 -12.4705 -12.4705 -12.2353 -12.2353 -5.2437 -5.2437 -4.6803 -4.6803 -4.5760 -4.5760 -3.9137 -3.9137 -1.4481 -1.4481 -0.5888 -0.5888 -0.3575 -0.3575 -0.2651 -0.2651 0.1477 0.1477 0.2117 0.2117 0.2849 0.2849 0.5762 0.5762 2.5088 2.5088 2.9034 2.9034 3.1984 3.1984 3.7066 3.7066 4.2902 4.2902 5.8132 5.8132 8.3784 8.3784 k = 0.0135-0.0116 0.0000 ( 4171 PWs) bands (ev): -17.7909 -17.7909 -17.6608 -17.6608 -12.4702 -12.4702 -12.2349 -12.2349 -5.2456 -5.2456 -4.6806 -4.6806 -4.5793 -4.5793 -3.9130 -3.9130 -1.4465 -1.4465 -0.5888 -0.5888 -0.3573 -0.3573 -0.2653 -0.2653 0.1495 0.1495 0.2129 0.2129 0.2915 0.2915 0.5770 0.5770 2.5086 2.5086 2.9023 2.9023 3.1985 3.1985 3.7062 3.7062 4.2936 4.2936 5.8025 5.8025 8.3749 8.3749 k = 0.0000 0.0000 0.0000 ( 4167 PWs) bands (ev): -17.7910 -17.7910 -17.6607 -17.6607 -12.4701 -12.4701 -12.2348 -12.2348 -5.2463 -5.2463 -4.6808 -4.6808 -4.5804 -4.5804 -3.9128 -3.9128 -1.4460 -1.4460 -0.5888 -0.5888 -0.3572 -0.3572 -0.2654 -0.2654 0.1501 0.1501 0.2132 0.2132 0.2937 0.2937 0.5773 0.5773 2.5086 2.5086 2.9019 2.9019 3.1985 3.1985 3.7060 3.7060 4.2948 4.2948 5.7990 5.7990 8.3737 8.3737 k = 0.0000 0.0000 0.0000 ( 4167 PWs) bands (ev): -17.7910 -17.7910 -17.6607 -17.6607 -12.4701 -12.4701 -12.2348 -12.2348 -5.2463 -5.2463 -4.6808 -4.6808 -4.5804 -4.5804 -3.9128 -3.9128 -1.4460 -1.4460 -0.5888 -0.5888 -0.3572 -0.3572 -0.2654 -0.2654 0.1501 0.1501 0.2132 0.2132 0.2937 0.2937 0.5773 0.5773 2.5086 2.5086 2.9019 2.9019 3.1985 3.1985 3.7060 3.7060 4.2948 4.2948 5.7990 5.7990 8.3737 8.3737 k = 0.0172 0.0026-0.0019 ( 4171 PWs) bands (ev): -17.7909 -17.7909 -17.6608 -17.6608 -12.4701 -12.4701 -12.2350 -12.2350 -5.2456 -5.2456 -4.6812 -4.6812 -4.5793 -4.5793 -3.9127 -3.9127 -1.4459 -1.4459 -0.5887 -0.5887 -0.3573 -0.3573 -0.2656 -0.2656 0.1485 0.1485 0.2127 0.2127 0.2924 0.2924 0.5768 0.5768 2.5087 2.5087 2.9022 2.9022 3.1985 3.1985 3.7062 3.7062 4.2941 4.2941 5.8024 5.8024 8.3747 8.3747 k = 0.0345 0.0052-0.0038 ( 4169 PWs) bands (ev): -17.7906 -17.7906 -17.6610 -17.6610 -12.4703 -12.4703 -12.2354 -12.2354 -5.2436 -5.2436 -4.6826 -4.6826 -4.5759 -4.5759 -3.9123 -3.9123 -1.4455 -1.4455 -0.5886 -0.5886 -0.3575 -0.3575 -0.2663 -0.2663 0.1436 0.1436 0.2110 0.2110 0.2887 0.2887 0.5755 0.5755 2.5091 2.5091 2.9030 2.9030 3.1985 3.1985 3.7067 3.7067 4.2923 4.2923 5.8128 5.8128 8.3774 8.3774 k = 0.0517 0.0078-0.0057 ( 4169 PWs) bands (ev): -17.7900 -17.7900 -17.6614 -17.6614 -12.4706 -12.4706 -12.2362 -12.2362 -5.2403 -5.2403 -4.6848 -4.6848 -4.5704 -4.5704 -3.9116 -3.9116 -1.4450 -1.4450 -0.5884 -0.5884 -0.3580 -0.3580 -0.2673 -0.2673 0.1353 0.1353 0.2082 0.2082 0.2828 0.2828 0.5733 0.5733 2.5098 2.5098 2.9044 2.9044 3.1984 3.1984 3.7076 3.7076 4.2892 4.2892 5.8300 5.8300 8.3804 8.3804 k = 0.0690 0.0104-0.0076 ( 4174 PWs) bands (ev): -17.7893 -17.7893 -17.6620 -17.6620 -12.4709 -12.4709 -12.2372 -12.2372 -5.2357 -5.2357 -4.6877 -4.6877 -4.5630 -4.5630 -3.9107 -3.9107 -1.4443 -1.4443 -0.5881 -0.5881 -0.3588 -0.3588 -0.2688 -0.2688 0.1234 0.1234 0.2044 0.2044 0.2752 0.2752 0.5703 0.5703 2.5108 2.5108 2.9062 2.9062 3.1983 3.1983 3.7087 3.7087 4.2849 4.2849 5.8538 5.8538 8.3824 8.3824 k = 0.0862 0.0130-0.0095 ( 4173 PWs) bands (ev): -17.7883 -17.7883 -17.6627 -17.6627 -12.4714 -12.4714 -12.2385 -12.2385 -5.2298 -5.2298 -4.6910 -4.6910 -4.5538 -4.5538 -3.9095 -3.9095 -1.4434 -1.4434 -0.5877 -0.5877 -0.3597 -0.3597 -0.2707 -0.2707 0.1078 0.1078 0.1997 0.1997 0.2664 0.2664 0.5665 0.5665 2.5120 2.5120 2.9085 2.9085 3.1982 3.1982 3.7102 3.7102 4.2796 4.2796 5.8842 5.8842 8.3824 8.3824 k = 0.1034 0.0156-0.0114 ( 4172 PWs) bands (ev): -17.7871 -17.7871 -17.6636 -17.6636 -12.4720 -12.4720 -12.2401 -12.2401 -5.2228 -5.2228 -4.6948 -4.6948 -4.5431 -4.5431 -3.9080 -3.9080 -1.4424 -1.4424 -0.5874 -0.5874 -0.3610 -0.3610 -0.2730 -0.2730 0.0885 0.0885 0.1941 0.1941 0.2567 0.2567 0.5620 0.5620 2.5134 2.5134 2.9111 2.9111 3.1980 3.1980 3.7119 3.7119 4.2734 4.2734 5.9207 5.9207 8.3803 8.3803 k = 0.1207 0.0182-0.0133 ( 4169 PWs) bands (ev): -17.7858 -17.7858 -17.6646 -17.6646 -12.4726 -12.4726 -12.2419 -12.2419 -5.2146 -5.2146 -4.6990 -4.6990 -4.5309 -4.5309 -3.9062 -3.9062 -1.4413 -1.4413 -0.5871 -0.5871 -0.3627 -0.3627 -0.2756 -0.2756 0.0656 0.0656 0.1876 0.1876 0.2466 0.2466 0.5568 0.5568 2.5149 2.5149 2.9142 2.9142 3.1978 3.1978 3.7139 3.7139 4.2664 4.2664 5.9632 5.9632 8.3761 8.3761 k = 0.1379 0.0208-0.0152 ( 4167 PWs) bands (ev): -17.7842 -17.7842 -17.6658 -17.6658 -12.4734 -12.4734 -12.2440 -12.2440 -5.2054 -5.2054 -4.7034 -4.7034 -4.5174 -4.5174 -3.9041 -3.9041 -1.4403 -1.4403 -0.5868 -0.5868 -0.3648 -0.3648 -0.2786 -0.2786 0.0395 0.0395 0.1806 0.1806 0.2364 0.2364 0.5510 0.5510 2.5167 2.5167 2.9174 2.9174 3.1976 3.1976 3.7160 3.7160 4.2586 4.2586 6.0114 6.0114 8.3699 8.3699 k = 0.1552 0.0234-0.0171 ( 4167 PWs) bands (ev): -17.7825 -17.7825 -17.6672 -17.6672 -12.4742 -12.4742 -12.2462 -12.2462 -5.1952 -5.1952 -4.7082 -4.7082 -4.5027 -4.5027 -3.9017 -3.9017 -1.4393 -1.4393 -0.5866 -0.5866 -0.3676 -0.3676 -0.2820 -0.2820 0.0106 0.0106 0.1729 0.1729 0.2261 0.2261 0.5447 0.5447 2.5186 2.5186 2.9208 2.9208 3.1974 3.1974 3.7182 3.7182 4.2503 4.2503 6.0647 6.0647 8.3619 8.3619 k = 0.1724 0.0260-0.0190 ( 4164 PWs) bands (ev): -17.7806 -17.7806 -17.6687 -17.6687 -12.4751 -12.4751 -12.2486 -12.2486 -5.1841 -5.1841 -4.7133 -4.7133 -4.4869 -4.4869 -3.8990 -3.8990 -1.4385 -1.4385 -0.5866 -0.5866 -0.3710 -0.3710 -0.2856 -0.2856 -0.0203 -0.0203 0.1648 0.1648 0.2160 0.2160 0.5379 0.5379 2.5205 2.5205 2.9243 2.9243 3.1972 3.1972 3.7206 3.7206 4.2416 4.2416 6.1230 6.1230 8.3520 8.3520 k = 0.1897 0.0286-0.0209 ( 4161 PWs) bands (ev): -17.7785 -17.7785 -17.6704 -17.6704 -12.4760 -12.4760 -12.2511 -12.2511 -5.1721 -5.1721 -4.7188 -4.7188 -4.4701 -4.4701 -3.8960 -3.8960 -1.4379 -1.4379 -0.5868 -0.5868 -0.3752 -0.3752 -0.2894 -0.2894 -0.0527 -0.0527 0.1565 0.1565 0.2059 0.2059 0.5307 0.5307 2.5225 2.5225 2.9279 2.9279 3.1969 3.1969 3.7230 3.7230 4.2326 4.2326 6.1857 6.1857 8.3402 8.3402 k = 0.2069 0.0312-0.0228 ( 4165 PWs) bands (ev): -17.7762 -17.7762 -17.6722 -17.6722 -12.4770 -12.4770 -12.2537 -12.2537 -5.1595 -5.1595 -4.7247 -4.7247 -4.4524 -4.4524 -3.8926 -3.8926 -1.4377 -1.4377 -0.5874 -0.5874 -0.3805 -0.3805 -0.2933 -0.2933 -0.0856 -0.0856 0.1480 0.1480 0.1961 0.1961 0.5232 0.5232 2.5246 2.5246 2.9314 2.9314 3.1966 3.1966 3.7253 3.7253 4.2236 4.2236 6.2524 6.2524 8.3264 8.3264 k = 0.2241 0.0338-0.0247 ( 4166 PWs) bands (ev): -17.7738 -17.7738 -17.6741 -17.6741 -12.4780 -12.4780 -12.2564 -12.2564 -5.1462 -5.1462 -4.7310 -4.7310 -4.4341 -4.4341 -3.8890 -3.8890 -1.4379 -1.4379 -0.5882 -0.5882 -0.3869 -0.3869 -0.2973 -0.2973 -0.1183 -0.1183 0.1394 0.1394 0.1865 0.1865 0.5155 0.5155 2.5266 2.5266 2.9349 2.9349 3.1963 3.1963 3.7277 3.7277 4.2145 4.2145 6.3227 6.3227 8.3105 8.3105 k = 0.2414 0.0364-0.0266 ( 4167 PWs) bands (ev): -17.7712 -17.7712 -17.6762 -17.6762 -12.4791 -12.4791 -12.2591 -12.2591 -5.1323 -5.1323 -4.7377 -4.7377 -4.4153 -4.4153 -3.8851 -3.8851 -1.4386 -1.4386 -0.5895 -0.5895 -0.3946 -0.3946 -0.3012 -0.3012 -0.1500 -0.1500 0.1309 0.1309 0.1771 0.1771 0.5076 0.5076 2.5286 2.5286 2.9383 2.9383 3.1959 3.1959 3.7299 3.7299 4.2056 4.2056 6.3961 6.3961 8.2922 8.2922 k = 0.2586 0.0390-0.0285 ( 4171 PWs) bands (ev): -17.7685 -17.7685 -17.6784 -17.6784 -12.4801 -12.4801 -12.2618 -12.2618 -5.1179 -5.1179 -4.7450 -4.7450 -4.3961 -4.3961 -3.8809 -3.8809 -1.4400 -1.4400 -0.5912 -0.5912 -0.4038 -0.4038 -0.3052 -0.3052 -0.1800 -0.1800 0.1227 0.1227 0.1681 0.1681 0.4996 0.4996 2.5306 2.5306 2.9416 2.9416 3.1956 3.1956 3.7320 3.7320 4.1970 4.1970 6.4722 6.4722 8.2715 8.2715 k = 0.2759 0.0416-0.0304 ( 4174 PWs) bands (ev): -17.7657 -17.7657 -17.6808 -17.6808 -12.4812 -12.4812 -12.2645 -12.2645 -5.1032 -5.1032 -4.7528 -4.7528 -4.3767 -4.3767 -3.8765 -3.8765 -1.4420 -1.4420 -0.5934 -0.5934 -0.4144 -0.4144 -0.3092 -0.3092 -0.2075 -0.2075 0.1148 0.1148 0.1594 0.1594 0.4916 0.4916 2.5325 2.5325 2.9447 2.9447 3.1952 3.1952 3.7340 3.7340 4.1887 4.1887 6.5505 6.5505 8.2482 8.2482 k = 0.2931 0.0442-0.0323 ( 4175 PWs) bands (ev): -17.7627 -17.7627 -17.6833 -17.6833 -12.4822 -12.4822 -12.2672 -12.2672 -5.0881 -5.0881 -4.7611 -4.7611 -4.3575 -4.3575 -3.8718 -3.8718 -1.4449 -1.4449 -0.5961 -0.5961 -0.4263 -0.4263 -0.3133 -0.3133 -0.2320 -0.2320 0.1074 0.1074 0.1511 0.1511 0.4837 0.4837 2.5343 2.5343 2.9476 2.9476 3.1949 3.1949 3.7358 3.7358 4.1810 4.1810 6.6306 6.6306 8.2221 8.2221 k = 0.3103 0.0468-0.0342 ( 4177 PWs) bands (ev): -17.7597 -17.7597 -17.6859 -17.6859 -12.4832 -12.4832 -12.2698 -12.2698 -5.0727 -5.0727 -4.7699 -4.7699 -4.3385 -4.3385 -3.8670 -3.8670 -1.4485 -1.4485 -0.5992 -0.5992 -0.4394 -0.4394 -0.3179 -0.3179 -0.2528 -0.2528 0.1005 0.1005 0.1432 0.1432 0.4760 0.4760 2.5360 2.5360 2.9503 2.9503 3.1946 3.1946 3.7374 3.7374 4.1737 4.1737 6.7119 6.7119 8.1930 8.1930 k = 0.3276 0.0494-0.0361 ( 4176 PWs) bands (ev): -17.7565 -17.7565 -17.6886 -17.6886 -12.4842 -12.4842 -12.2722 -12.2722 -5.0571 -5.0571 -4.7794 -4.7794 -4.3201 -4.3201 -3.8621 -3.8621 -1.4528 -1.4528 -0.6026 -0.6026 -0.4532 -0.4532 -0.3231 -0.3231 -0.2697 -0.2697 0.0942 0.0942 0.1359 0.1359 0.4686 0.4686 2.5377 2.5377 2.9528 2.9528 3.1943 3.1943 3.7388 3.7388 4.1670 4.1670 6.7941 6.7941 8.1609 8.1609 k = 0.3448 0.0520-0.0380 ( 4171 PWs) bands (ev): -17.7533 -17.7533 -17.6914 -17.6914 -12.4852 -12.4852 -12.2745 -12.2745 -5.0414 -5.0414 -4.7893 -4.7893 -4.3026 -4.3026 -3.8572 -3.8572 -1.4578 -1.4578 -0.6060 -0.6060 -0.4675 -0.4675 -0.3293 -0.3293 -0.2826 -0.2826 0.0886 0.0886 0.1291 0.1291 0.4615 0.4615 2.5392 2.5392 2.9551 2.9551 3.1940 3.1940 3.7400 3.7400 4.1609 4.1609 6.8766 6.8766 8.1256 8.1256 k = 0.3621 0.0546-0.0399 ( 4169 PWs) bands (ev): -17.7500 -17.7500 -17.6943 -17.6943 -12.4860 -12.4860 -12.2766 -12.2766 -5.0257 -5.0257 -4.7999 -4.7999 -4.2861 -4.2861 -3.8524 -3.8524 -1.4633 -1.4633 -0.6093 -0.6093 -0.4817 -0.4817 -0.3362 -0.3362 -0.2917 -0.2917 0.0836 0.0836 0.1229 0.1229 0.4548 0.4548 2.5405 2.5405 2.9572 2.9572 3.1938 3.1938 3.7411 3.7411 4.1555 4.1555 6.9589 6.9589 8.0872 8.0872 k = 0.3793 0.0572-0.0418 ( 4162 PWs) bands (ev): -17.7466 -17.7466 -17.6973 -17.6973 -12.4868 -12.4868 -12.2785 -12.2785 -5.0099 -5.0099 -4.8109 -4.8109 -4.2709 -4.2709 -3.8477 -3.8477 -1.4692 -1.4692 -0.6121 -0.6121 -0.4956 -0.4956 -0.3435 -0.3435 -0.2980 -0.2980 0.0793 0.0793 0.1173 0.1173 0.4487 0.4487 2.5417 2.5417 2.9591 2.9591 3.1935 3.1935 3.7420 3.7420 4.1507 4.1507 7.0403 7.0403 8.0457 8.0457 k = 0.3966 0.0598-0.0437 ( 4168 PWs) bands (ev): -17.7433 -17.7433 -17.7003 -17.7003 -12.4875 -12.4875 -12.2803 -12.2803 -4.9941 -4.9941 -4.8225 -4.8225 -4.2573 -4.2573 -3.8432 -3.8432 -1.4751 -1.4751 -0.6142 -0.6142 -0.5089 -0.5089 -0.3503 -0.3503 -0.3022 -0.3022 0.0756 0.0756 0.1124 0.1124 0.4432 0.4432 2.5428 2.5428 2.9606 2.9606 3.1933 3.1933 3.7427 3.7427 4.1466 4.1466 7.1204 7.1204 8.0012 8.0012 k = 0.4138 0.0624-0.0456 ( 4169 PWs) bands (ev): -17.7399 -17.7399 -17.7034 -17.7034 -12.4882 -12.4882 -12.2817 -12.2817 -4.9784 -4.9784 -4.8347 -4.8347 -4.2454 -4.2454 -3.8392 -3.8392 -1.4808 -1.4808 -0.6154 -0.6154 -0.5214 -0.5214 -0.3564 -0.3564 -0.3052 -0.3052 0.0726 0.0726 0.1081 0.1081 0.4384 0.4384 2.5437 2.5437 2.9620 2.9620 3.1931 3.1931 3.7432 3.7432 4.1431 4.1431 7.1982 7.1982 7.9542 7.9542 k = 0.4310 0.0650-0.0475 ( 4171 PWs) bands (ev): -17.7366 -17.7366 -17.7065 -17.7065 -12.4887 -12.4887 -12.2830 -12.2830 -4.9629 -4.9629 -4.8473 -4.8473 -4.2354 -4.2354 -3.8357 -3.8357 -1.4860 -1.4860 -0.6157 -0.6157 -0.5328 -0.5328 -0.3613 -0.3613 -0.3073 -0.3073 0.0703 0.0703 0.1046 0.1046 0.4344 0.4344 2.5444 2.5444 2.9631 2.9631 3.1929 3.1929 3.7436 3.7436 4.1403 4.1403 7.2727 7.2727 7.9055 7.9055 k = 0.4483 0.0676-0.0494 ( 4169 PWs) bands (ev): -17.7333 -17.7333 -17.7096 -17.7096 -12.4891 -12.4891 -12.2839 -12.2839 -4.9476 -4.9476 -4.8603 -4.8603 -4.2275 -4.2275 -3.8328 -3.8328 -1.4904 -1.4904 -0.6151 -0.6151 -0.5426 -0.5426 -0.3652 -0.3652 -0.3088 -0.3088 0.0685 0.0685 0.1018 0.1018 0.4312 0.4312 2.5450 2.5450 2.9639 2.9639 3.1928 3.1928 3.7439 3.7439 4.1381 4.1381 7.3419 7.3419 7.8566 7.8566 k = 0.4655 0.0702-0.0513 ( 4174 PWs) bands (ev): -17.7303 -17.7303 -17.7125 -17.7125 -12.4894 -12.4894 -12.2846 -12.2846 -4.9326 -4.9326 -4.8736 -4.8736 -4.2217 -4.2217 -3.8307 -3.8307 -1.4937 -1.4937 -0.6139 -0.6139 -0.5505 -0.5505 -0.3680 -0.3680 -0.3097 -0.3097 0.0672 0.0672 0.0998 0.0998 0.4289 0.4289 2.5454 2.5454 2.9645 2.9645 3.1926 3.1926 3.7441 3.7441 4.1366 4.1366 7.4024 7.4024 7.8108 7.8108 k = 0.4828 0.0728-0.0532 ( 4177 PWs) bands (ev): -17.7279 -17.7279 -17.7148 -17.7148 -12.4896 -12.4896 -12.2851 -12.2851 -4.9181 -4.9181 -4.8871 -4.8871 -4.2183 -4.2183 -3.8294 -3.8294 -1.4958 -1.4958 -0.6128 -0.6128 -0.5558 -0.5558 -0.3696 -0.3696 -0.3103 -0.3103 0.0665 0.0665 0.0986 0.0986 0.4275 0.4275 2.5456 2.5456 2.9649 2.9649 3.1926 3.1926 3.7442 3.7442 4.1356 4.1356 7.4472 7.4472 7.7748 7.7748 k = 0.5000 0.0754-0.0551 ( 4174 PWs) bands (ev): -17.7268 -17.7268 -17.7158 -17.7158 -12.4896 -12.4896 -12.2852 -12.2852 -4.9080 -4.9080 -4.8969 -4.8969 -4.2171 -4.2171 -3.8289 -3.8289 -1.4965 -1.4965 -0.6123 -0.6123 -0.5576 -0.5576 -0.3701 -0.3701 -0.3105 -0.3105 0.0662 0.0662 0.0982 0.0982 0.4270 0.4270 2.5457 2.5457 2.9650 2.9650 3.1926 3.1926 3.7443 3.7443 4.1353 4.1353 7.4647 7.4647 7.7603 7.7603 k = 0.5000 0.0754 0.7280 ( 4144 PWs) bands (ev): -17.6833 -17.6833 -17.6706 -17.6706 -12.2008 -12.2008 -12.1423 -12.1423 -4.9175 -4.9175 -4.8794 -4.8794 -4.2256 -4.2256 -3.8222 -3.8222 -1.9055 -1.9055 -1.3847 -1.3847 -1.1843 -1.1843 -1.1351 -1.1351 -0.6196 -0.6196 -0.2488 -0.2488 0.4087 0.4087 0.4654 0.4654 2.7485 2.7485 2.9583 2.9583 3.1682 3.1682 3.7875 3.7875 4.0370 4.0370 7.9974 7.9974 8.2410 8.2410 k = 0.4900 0.0739 0.7134 ( 4147 PWs) bands (ev): -17.6836 -17.6836 -17.6703 -17.6703 -12.2012 -12.2012 -12.1423 -12.1423 -4.9183 -4.9183 -4.8786 -4.8786 -4.2259 -4.2259 -3.8221 -3.8221 -1.9042 -1.9042 -1.3841 -1.3841 -1.1858 -1.1858 -1.1329 -1.1329 -0.6187 -0.6187 -0.2487 -0.2487 0.4073 0.4073 0.4656 0.4656 2.7487 2.7487 2.9583 2.9583 3.1683 3.1683 3.7869 3.7869 4.0372 4.0372 7.9981 7.9981 8.2424 8.2424 k = 0.4800 0.0724 0.6989 ( 4149 PWs) bands (ev): -17.6844 -17.6844 -17.6698 -17.6698 -12.2023 -12.2023 -12.1424 -12.1424 -4.9206 -4.9206 -4.8764 -4.8764 -4.2269 -4.2269 -3.8218 -3.8218 -1.9001 -1.9001 -1.3825 -1.3825 -1.1897 -1.1897 -1.1269 -1.1269 -0.6160 -0.6160 -0.2486 -0.2486 0.4031 0.4031 0.4663 0.4663 2.7493 2.7493 2.9584 2.9584 3.1687 3.1687 3.7854 3.7854 4.0376 4.0376 7.9999 7.9999 8.2467 8.2467 k = 0.4700 0.0709 0.6843 ( 4147 PWs) bands (ev): -17.6858 -17.6858 -17.6689 -17.6689 -12.2042 -12.2042 -12.1425 -12.1425 -4.9240 -4.9240 -4.8732 -4.8732 -4.2285 -4.2285 -3.8214 -3.8214 -1.8933 -1.8933 -1.3797 -1.3797 -1.1948 -1.1948 -1.1183 -1.1183 -0.6114 -0.6114 -0.2484 -0.2484 0.3966 0.3966 0.4671 0.4671 2.7503 2.7503 2.9587 2.9587 3.1693 3.1693 3.7828 3.7828 4.0382 4.0382 8.0027 8.0027 8.2538 8.2538 k = 0.4600 0.0694 0.6698 ( 4147 PWs) bands (ev): -17.6874 -17.6874 -17.6679 -17.6679 -12.2067 -12.2067 -12.1428 -12.1428 -4.9282 -4.9282 -4.8693 -4.8693 -4.2308 -4.2308 -3.8207 -3.8207 -1.8839 -1.8839 -1.3759 -1.3759 -1.2005 -1.2005 -1.1077 -1.1077 -0.6050 -0.6050 -0.2480 -0.2480 0.3879 0.3879 0.4678 0.4678 2.7517 2.7517 2.9589 2.9589 3.1702 3.1702 3.7792 3.7792 4.0392 4.0392 8.0062 8.0062 8.2638 8.2638 k = 0.4500 0.0679 0.6552 ( 4147 PWs) bands (ev): -17.6893 -17.6893 -17.6669 -17.6669 -12.2099 -12.2099 -12.1431 -12.1431 -4.9330 -4.9330 -4.8649 -4.8649 -4.2337 -4.2337 -3.8200 -3.8200 -1.8717 -1.8717 -1.3710 -1.3710 -1.2062 -1.2062 -1.0957 -1.0957 -0.5969 -0.5969 -0.2474 -0.2474 0.3775 0.3775 0.4681 0.4681 2.7535 2.7535 2.9591 2.9591 3.1714 3.1714 3.7746 3.7746 4.0405 4.0405 8.0101 8.0101 8.2765 8.2765 k = 0.4400 0.0664 0.6406 ( 4146 PWs) bands (ev): -17.6913 -17.6913 -17.6659 -17.6659 -12.2137 -12.2137 -12.1436 -12.1436 -4.9383 -4.9383 -4.8601 -4.8601 -4.2372 -4.2372 -3.8191 -3.8191 -1.8569 -1.8569 -1.3650 -1.3650 -1.2118 -1.2118 -1.0825 -1.0825 -0.5871 -0.5871 -0.2467 -0.2467 0.3657 0.3657 0.4679 0.4679 2.7557 2.7557 2.9593 2.9593 3.1727 3.1727 3.7691 3.7691 4.0421 4.0421 8.0138 8.0138 8.2920 8.2920 k = 0.4300 0.0649 0.6261 ( 4141 PWs) bands (ev): -17.6936 -17.6936 -17.6648 -17.6648 -12.2180 -12.2180 -12.1442 -12.1442 -4.9439 -4.9439 -4.8550 -4.8550 -4.2413 -4.2413 -3.8182 -3.8182 -1.8394 -1.8394 -1.3580 -1.3580 -1.2171 -1.2171 -1.0681 -1.0681 -0.5756 -0.5756 -0.2457 -0.2457 0.3525 0.3525 0.4671 0.4671 2.7582 2.7582 2.9592 2.9592 3.1743 3.1743 3.7627 3.7627 4.0441 4.0441 8.0168 8.0168 8.3102 8.3102 k = 0.4200 0.0634 0.6115 ( 4143 PWs) bands (ev): -17.6959 -17.6959 -17.6639 -17.6639 -12.2229 -12.2229 -12.1451 -12.1451 -4.9499 -4.9499 -4.8497 -4.8497 -4.2459 -4.2459 -3.8172 -3.8172 -1.8192 -1.8192 -1.3499 -1.3499 -1.2222 -1.2222 -1.0526 -1.0526 -0.5625 -0.5625 -0.2444 -0.2444 0.3382 0.3382 0.4658 0.4658 2.7609 2.7609 2.9590 2.9590 3.1761 3.1761 3.7556 3.7556 4.0465 4.0465 8.0184 8.0184 8.3310 8.3310 k = 0.4100 0.0619 0.5970 ( 4143 PWs) bands (ev): -17.6984 -17.6984 -17.6630 -17.6630 -12.2283 -12.2283 -12.1461 -12.1461 -4.9562 -4.9562 -4.8443 -4.8443 -4.2511 -4.2511 -3.8163 -3.8163 -1.7965 -1.7965 -1.3410 -1.3410 -1.2269 -1.2269 -1.0360 -1.0360 -0.5479 -0.5479 -0.2427 -0.2427 0.3230 0.3230 0.4639 0.4639 2.7639 2.7639 2.9584 2.9584 3.1780 3.1780 3.7477 3.7477 4.0492 4.0492 8.0179 8.0179 8.3542 8.3542 k = 0.4000 0.0604 0.5824 ( 4145 PWs) bands (ev): -17.7009 -17.7009 -17.6621 -17.6621 -12.2341 -12.2341 -12.1473 -12.1473 -4.9628 -4.9628 -4.8388 -4.8388 -4.2569 -4.2569 -3.8154 -3.8154 -1.7711 -1.7711 -1.3311 -1.3311 -1.2312 -1.2312 -1.0184 -1.0184 -0.5319 -0.5319 -0.2406 -0.2406 0.3070 0.3070 0.4615 0.4615 2.7672 2.7672 2.9574 2.9574 3.1801 3.1801 3.7392 3.7392 4.0524 4.0524 8.0145 8.0145 8.3798 8.3798 k = 0.3900 0.0588 0.5678 ( 4146 PWs) bands (ev): -17.7036 -17.7036 -17.6613 -17.6613 -12.2403 -12.2403 -12.1487 -12.1487 -4.9697 -4.9697 -4.8331 -4.8331 -4.2631 -4.2631 -3.8147 -3.8147 -1.7432 -1.7432 -1.3206 -1.3206 -1.2350 -1.2350 -0.9997 -0.9997 -0.5145 -0.5145 -0.2380 -0.2380 0.2904 0.2904 0.4586 0.4586 2.7706 2.7706 2.9560 2.9560 3.1822 3.1822 3.7302 3.7302 4.0560 4.0560 8.0075 8.0075 8.4076 8.4076 k = 0.3800 0.0573 0.5533 ( 4147 PWs) bands (ev): -17.7063 -17.7063 -17.6606 -17.6606 -12.2469 -12.2469 -12.1503 -12.1503 -4.9769 -4.9769 -4.8273 -4.8273 -4.2699 -4.2699 -3.8141 -3.8141 -1.7128 -1.7128 -1.3097 -1.3097 -1.2380 -1.2380 -0.9799 -0.9799 -0.4957 -0.4957 -0.2349 -0.2349 0.2734 0.2734 0.4552 0.4552 2.7743 2.7743 2.9540 2.9540 3.1845 3.1845 3.7207 3.7207 4.0601 4.0601 7.9961 7.9961 8.4374 8.4374 k = 0.3700 0.0558 0.5387 ( 4150 PWs) bands (ev): -17.7091 -17.7091 -17.6600 -17.6600 -12.2538 -12.2538 -12.1520 -12.1520 -4.9845 -4.9845 -4.8214 -4.8214 -4.2771 -4.2771 -3.8136 -3.8136 -1.6800 -1.6800 -1.2991 -1.2991 -1.2397 -1.2397 -0.9591 -0.9591 -0.4758 -0.4758 -0.2311 -0.2311 0.2561 0.2561 0.4514 0.4514 2.7781 2.7781 2.9513 2.9513 3.1868 3.1868 3.7109 3.7109 4.0646 4.0646 7.9797 7.9797 8.4689 8.4689 k = 0.3600 0.0543 0.5242 ( 4147 PWs) bands (ev): -17.7120 -17.7120 -17.6594 -17.6594 -12.2610 -12.2610 -12.1540 -12.1540 -4.9922 -4.9922 -4.8155 -4.8155 -4.2847 -4.2847 -3.8134 -3.8134 -1.6447 -1.6447 -1.2898 -1.2898 -1.2389 -1.2389 -0.9373 -0.9373 -0.4548 -0.4548 -0.2265 -0.2265 0.2386 0.2386 0.4472 0.4472 2.7820 2.7820 2.9481 2.9481 3.1892 3.1892 3.7010 3.7010 4.0696 4.0696 7.9578 7.9578 8.5018 8.5018 k = 0.3500 0.0528 0.5096 ( 4147 PWs) bands (ev): -17.7149 -17.7149 -17.6589 -17.6589 -12.2684 -12.2684 -12.1562 -12.1562 -5.0003 -5.0003 -4.8095 -4.8095 -4.2928 -4.2928 -3.8135 -3.8135 -1.6072 -1.6072 -1.2838 -1.2838 -1.2340 -1.2340 -0.9145 -0.9145 -0.4327 -0.4327 -0.2212 -0.2212 0.2211 0.2211 0.4426 0.4426 2.7859 2.7859 2.9441 2.9441 3.1915 3.1915 3.6908 3.6908 4.0751 4.0751 7.9300 7.9300 8.5358 8.5358 k = 0.3400 0.0513 0.4950 ( 4147 PWs) bands (ev): -17.7178 -17.7178 -17.6585 -17.6585 -12.2761 -12.2761 -12.1585 -12.1585 -5.0086 -5.0086 -4.8035 -4.8035 -4.3013 -4.3013 -3.8139 -3.8139 -1.5675 -1.5675 -1.2816 -1.2816 -1.2241 -1.2241 -0.8907 -0.8907 -0.4098 -0.4098 -0.2150 -0.2150 0.2038 0.2038 0.4378 0.4378 2.7899 2.7899 2.9393 2.9393 3.1938 3.1938 3.6807 3.6807 4.0811 4.0811 7.8960 7.8960 8.5706 8.5706 k = 0.3300 0.0498 0.4805 ( 4152 PWs) bands (ev): -17.7208 -17.7208 -17.6581 -17.6581 -12.2840 -12.2840 -12.1610 -12.1610 -5.0172 -5.0172 -4.7976 -4.7976 -4.3102 -4.3102 -3.8145 -3.8145 -1.5257 -1.5257 -1.2826 -1.2826 -1.2104 -1.2104 -0.8659 -0.8659 -0.3861 -0.3861 -0.2078 -0.2078 0.1868 0.1868 0.4328 0.4328 2.7939 2.7939 2.9339 2.9339 3.1959 3.1959 3.6706 3.6706 4.0875 4.0875 7.8558 7.8558 8.6056 8.6056 k = 0.3200 0.0483 0.4659 ( 4156 PWs) bands (ev): -17.7239 -17.7239 -17.6578 -17.6578 -12.2920 -12.2920 -12.1636 -12.1636 -5.0260 -5.0260 -4.7916 -4.7916 -4.3194 -4.3194 -3.8155 -3.8155 -1.4819 -1.4819 -1.2855 -1.2855 -1.1940 -1.1940 -0.8402 -0.8402 -0.3616 -0.3616 -0.1996 -0.1996 0.1702 0.1702 0.4275 0.4275 2.7978 2.7978 2.9277 2.9277 3.1979 3.1979 3.6608 3.6608 4.0943 4.0943 7.8093 7.8093 8.6405 8.6405 k = 0.3100 0.0468 0.4514 ( 4156 PWs) bands (ev): -17.7269 -17.7269 -17.6575 -17.6575 -12.3002 -12.3002 -12.1663 -12.1663 -5.0350 -5.0350 -4.7857 -4.7857 -4.3290 -4.3290 -3.8168 -3.8168 -1.4364 -1.4364 -1.2893 -1.2893 -1.1758 -1.1758 -0.8135 -0.8135 -0.3366 -0.3366 -0.1904 -0.1904 0.1542 0.1542 0.4221 0.4221 2.8016 2.8016 2.9208 2.9208 3.1999 3.1999 3.6512 3.6512 4.1016 4.1016 7.7570 7.7570 8.6747 8.6747 k = 0.3000 0.0453 0.4368 ( 4157 PWs) bands (ev): -17.7300 -17.7300 -17.6573 -17.6573 -12.3084 -12.3084 -12.1692 -12.1692 -5.0442 -5.0442 -4.7798 -4.7798 -4.3388 -4.3388 -3.8185 -3.8185 -1.3894 -1.3894 -1.2938 -1.2938 -1.1562 -1.1562 -0.7861 -0.7861 -0.3112 -0.3112 -0.1801 -0.1801 0.1388 0.1388 0.4166 0.4166 2.8051 2.8051 2.9133 2.9133 3.2017 3.2017 3.6421 3.6421 4.1092 4.1092 7.6990 7.6990 8.7077 8.7077 k = 0.2900 0.0438 0.4222 ( 4156 PWs) bands (ev): -17.7331 -17.7331 -17.6572 -17.6572 -12.3167 -12.3167 -12.1721 -12.1721 -5.0535 -5.0535 -4.7740 -4.7740 -4.3489 -4.3489 -3.8205 -3.8205 -1.3416 -1.3416 -1.2981 -1.2981 -1.1355 -1.1355 -0.7578 -0.7578 -0.2854 -0.2854 -0.1686 -0.1686 0.1243 0.1243 0.4111 0.4111 2.8083 2.8083 2.9053 2.9053 3.2033 3.2033 3.6335 3.6335 4.1173 4.1173 7.6358 7.6358 8.7389 8.7389 k = 0.2800 0.0422 0.4077 ( 4154 PWs) bands (ev): -17.7362 -17.7362 -17.6571 -17.6571 -12.3250 -12.3250 -12.1751 -12.1751 -5.0629 -5.0629 -4.7682 -4.7682 -4.3593 -4.3593 -3.8228 -3.8228 -1.3089 -1.3089 -1.2864 -1.2864 -1.1139 -1.1139 -0.7288 -0.7288 -0.2595 -0.2595 -0.1559 -0.1559 0.1106 0.1106 0.4055 0.4055 2.8110 2.8110 2.8970 2.8970 3.2047 3.2047 3.6255 3.6255 4.1256 4.1256 7.5679 7.5679 8.7676 8.7676 k = 0.2700 0.0407 0.3931 ( 4154 PWs) bands (ev): -17.7393 -17.7393 -17.6570 -17.6570 -12.3333 -12.3333 -12.1782 -12.1782 -5.0725 -5.0725 -4.7626 -4.7626 -4.3699 -4.3699 -3.8255 -3.8255 -1.3122 -1.3122 -1.2381 -1.2381 -1.0913 -1.0913 -0.6991 -0.6991 -0.2334 -0.2334 -0.1420 -0.1420 0.0981 0.0981 0.3999 0.3999 2.8128 2.8128 2.8887 2.8887 3.2059 3.2059 3.6182 3.6182 4.1342 4.1342 7.4958 7.4958 8.7933 8.7933 k = 0.2600 0.0392 0.3786 ( 4158 PWs) bands (ev): -17.7423 -17.7423 -17.6570 -17.6570 -12.3416 -12.3416 -12.1813 -12.1813 -5.0821 -5.0821 -4.7571 -4.7571 -4.3807 -4.3807 -3.8285 -3.8285 -1.3180 -1.3180 -1.1868 -1.1868 -1.0680 -1.0680 -0.6689 -0.6689 -0.2075 -0.2075 -0.1269 -0.1269 0.0866 0.0866 0.3944 0.3944 2.8133 2.8133 2.8809 2.8809 3.2069 3.2069 3.6116 3.6116 4.1430 4.1430 7.4200 7.4200 8.8153 8.8153 k = 0.2500 0.0377 0.3640 ( 4149 PWs) bands (ev): -17.7454 -17.7454 -17.6570 -17.6570 -12.3498 -12.3498 -12.1845 -12.1845 -5.0918 -5.0918 -4.7517 -4.7517 -4.3916 -4.3916 -3.8317 -3.8317 -1.3243 -1.3243 -1.1351 -1.1351 -1.0437 -1.0437 -0.6382 -0.6382 -0.1816 -0.1816 -0.1106 -0.1106 0.0765 0.0765 0.3889 0.3889 2.8118 2.8118 2.8744 2.8744 3.2078 3.2078 3.6060 3.6060 4.1521 4.1521 7.3410 7.3410 8.8329 8.8329 k = 0.2400 0.0362 0.3494 ( 4155 PWs) bands (ev): -17.7484 -17.7484 -17.6571 -17.6571 -12.3580 -12.3580 -12.1876 -12.1876 -5.1014 -5.1014 -4.7465 -4.7465 -4.4026 -4.4026 -3.8353 -3.8353 -1.3309 -1.3309 -1.0837 -1.0837 -1.0184 -1.0184 -0.6072 -0.6072 -0.1560 -0.1560 -0.0933 -0.0933 0.0679 0.0679 0.3836 0.3836 2.8075 2.8075 2.8696 2.8696 3.2084 3.2084 3.6013 3.6013 4.1612 4.1612 7.2595 7.2595 8.8458 8.8458 k = 0.2300 0.0347 0.3349 ( 4157 PWs) bands (ev): -17.7514 -17.7514 -17.6572 -17.6572 -12.3660 -12.3660 -12.1908 -12.1908 -5.1111 -5.1111 -4.7414 -4.7414 -4.4137 -4.4137 -3.8391 -3.8391 -1.3377 -1.3377 -1.0341 -1.0341 -0.9909 -0.9909 -0.5760 -0.5760 -0.1306 -0.1306 -0.0749 -0.0749 0.0608 0.0608 0.3785 0.3785 2.8003 2.8003 2.8671 2.8671 3.2088 3.2088 3.5976 3.5976 4.1704 4.1704 7.1759 7.1759 8.8535 8.8535 k = 0.2200 0.0332 0.3203 ( 4158 PWs) bands (ev): -17.7543 -17.7543 -17.6573 -17.6573 -12.3738 -12.3738 -12.1939 -12.1939 -5.1206 -5.1206 -4.7364 -4.7364 -4.4248 -4.4248 -3.8430 -3.8430 -1.3447 -1.3447 -0.9904 -0.9904 -0.9576 -0.9576 -0.5450 -0.5450 -0.1056 -0.1056 -0.0557 -0.0557 0.0557 0.0557 0.3736 0.3736 2.7904 2.7904 2.8666 2.8666 3.2091 3.2091 3.5950 3.5950 4.1796 4.1796 7.0908 7.0908 8.8559 8.8559 k = 0.2100 0.0317 0.3058 ( 4156 PWs) bands (ev): -17.7572 -17.7572 -17.6575 -17.6575 -12.3815 -12.3815 -12.1970 -12.1970 -5.1300 -5.1300 -4.7317 -4.7317 -4.4359 -4.4359 -3.8472 -3.8472 -1.3517 -1.3517 -0.9567 -0.9567 -0.9148 -0.9148 -0.5143 -0.5143 -0.0811 -0.0811 -0.0358 -0.0358 0.0528 0.0528 0.3690 0.3690 2.7785 2.7785 2.8674 2.8674 3.2092 3.2092 3.5936 3.5936 4.1887 4.1887 7.0047 7.0047 8.8530 8.8530 k = 0.2000 0.0302 0.2912 ( 4160 PWs) bands (ev): -17.7600 -17.7600 -17.6576 -17.6576 -12.3890 -12.3890 -12.2001 -12.2001 -5.1393 -5.1393 -4.7271 -4.7271 -4.4469 -4.4469 -3.8515 -3.8515 -1.3587 -1.3587 -0.9285 -0.9285 -0.8674 -0.8674 -0.4842 -0.4842 -0.0574 -0.0574 -0.0153 -0.0153 0.0526 0.0526 0.3647 0.3647 2.7649 2.7649 2.8690 2.8690 3.2092 3.2092 3.5932 3.5932 4.1978 4.1978 6.9181 6.9181 8.8449 8.8449 k = 0.1900 0.0287 0.2766 ( 4164 PWs) bands (ev): -17.7627 -17.7627 -17.6578 -17.6578 -12.3963 -12.3963 -12.2031 -12.2031 -5.1484 -5.1484 -4.7227 -4.7227 -4.4578 -4.4578 -3.8559 -3.8559 -1.3657 -1.3657 -0.9021 -0.9021 -0.8197 -0.8197 -0.4553 -0.4553 -0.0349 -0.0349 0.0055 0.0055 0.0560 0.0560 0.3608 0.3608 2.7503 2.7503 2.8712 2.8712 3.2090 3.2090 3.5941 3.5941 4.2067 4.2067 6.8315 6.8315 8.8321 8.8321 k = 0.1800 0.0272 0.2621 ( 4165 PWs) bands (ev): -17.7653 -17.7653 -17.6580 -17.6580 -12.4033 -12.4033 -12.2060 -12.2060 -5.1573 -5.1573 -4.7185 -4.7185 -4.4685 -4.4685 -3.8604 -3.8604 -1.3727 -1.3727 -0.8765 -0.8765 -0.7732 -0.7732 -0.4277 -0.4277 -0.0145 -0.0145 0.0259 0.0259 0.0644 0.0644 0.3574 0.3574 2.7349 2.7349 2.8737 2.8737 3.2088 3.2088 3.5962 3.5962 4.2154 4.2154 6.7453 6.7453 8.8151 8.8151 k = 0.1700 0.0257 0.2475 ( 4165 PWs) bands (ev): -17.7679 -17.7679 -17.6582 -17.6582 -12.4101 -12.4101 -12.2088 -12.2088 -5.1660 -5.1660 -4.7145 -4.7145 -4.4790 -4.4790 -3.8649 -3.8649 -1.3796 -1.3796 -0.8513 -0.8513 -0.7284 -0.7284 -0.4021 -0.4021 0.0032 0.0032 0.0443 0.0443 0.0801 0.0801 0.3545 0.3545 2.7189 2.7189 2.8763 2.8763 3.2084 3.2084 3.5994 3.5994 4.2238 4.2238 6.6602 6.6602 8.7946 8.7946 k = 0.1600 0.0241 0.2330 ( 4163 PWs) bands (ev): -17.7703 -17.7703 -17.6584 -17.6584 -12.4165 -12.4165 -12.2115 -12.2115 -5.1743 -5.1743 -4.7108 -4.7108 -4.4892 -4.4892 -3.8693 -3.8693 -1.3863 -1.3863 -0.8266 -0.8266 -0.6857 -0.6857 -0.3787 -0.3787 0.0183 0.0183 0.0603 0.0603 0.1033 0.1033 0.3522 0.3522 2.7024 2.7024 2.8789 2.8789 3.2079 3.2079 3.6038 3.6038 4.2319 4.2319 6.5765 6.5765 8.7713 8.7713 k = 0.1500 0.0226 0.2184 ( 4166 PWs) bands (ev): -17.7727 -17.7727 -17.6586 -17.6586 -12.4227 -12.4227 -12.2142 -12.2142 -5.1823 -5.1823 -4.7072 -4.7072 -4.4991 -4.4991 -3.8738 -3.8738 -1.3928 -1.3928 -0.8025 -0.8025 -0.6454 -0.6454 -0.3578 -0.3578 0.0317 0.0317 0.0749 0.0749 0.1315 0.1315 0.3509 0.3509 2.6856 2.6856 2.8815 2.8815 3.2073 3.2073 3.6091 3.6091 4.2396 4.2396 6.4948 6.4948 8.7458 8.7458 k = 0.1400 0.0211 0.2038 ( 4168 PWs) bands (ev): -17.7749 -17.7749 -17.6588 -17.6588 -12.4286 -12.4286 -12.2167 -12.2167 -5.1900 -5.1900 -4.7038 -4.7038 -4.5087 -4.5087 -3.8781 -3.8781 -1.3991 -1.3991 -0.7790 -0.7790 -0.6076 -0.6076 -0.3396 -0.3396 0.0446 0.0446 0.0887 0.0887 0.1624 0.1624 0.3507 0.3507 2.6687 2.6687 2.8839 2.8839 3.2066 3.2066 3.6155 3.6155 4.2469 4.2469 6.4155 6.4155 8.7188 8.7188 k = 0.1300 0.0196 0.1893 ( 4169 PWs) bands (ev): -17.7770 -17.7770 -17.6590 -17.6590 -12.4341 -12.4341 -12.2190 -12.2190 -5.1973 -5.1973 -4.7007 -4.7007 -4.5178 -4.5178 -3.8823 -3.8823 -1.4051 -1.4051 -0.7562 -0.7562 -0.5724 -0.5724 -0.3241 -0.3241 0.0574 0.0574 0.1017 0.1017 0.1942 0.1942 0.3523 0.3523 2.6518 2.6518 2.8863 2.8863 3.2060 3.2060 3.6227 3.6227 4.2537 4.2537 6.3391 6.3391 8.6910 8.6910 k = 0.1200 0.0181 0.1747 ( 4167 PWs) bands (ev): -17.7790 -17.7790 -17.6593 -17.6593 -12.4392 -12.4392 -12.2213 -12.2213 -5.2042 -5.2042 -4.6978 -4.6978 -4.5264 -4.5264 -3.8864 -3.8864 -1.4108 -1.4108 -0.7343 -0.7343 -0.5399 -0.5399 -0.3111 -0.3111 0.0704 0.0704 0.1137 0.1137 0.2250 0.2250 0.3567 0.3567 2.6349 2.6349 2.8885 2.8885 3.2052 3.2052 3.6305 3.6305 4.2601 4.2601 6.2661 6.2661 8.6630 8.6630 k = 0.1100 0.0166 0.1602 ( 4167 PWs) bands (ev): -17.7809 -17.7809 -17.6595 -17.6595 -12.4440 -12.4440 -12.2234 -12.2234 -5.2106 -5.2106 -4.6951 -4.6951 -4.5346 -4.5346 -3.8903 -3.8903 -1.4161 -1.4161 -0.7134 -0.7134 -0.5102 -0.5102 -0.3005 -0.3005 0.0835 0.0835 0.1249 0.1249 0.2523 0.2523 0.3657 0.3657 2.6184 2.6184 2.8906 2.8906 3.2045 3.2045 3.6389 3.6389 4.2659 4.2659 6.1969 6.1969 8.6354 8.6354 k = 0.1000 0.0151 0.1456 ( 4166 PWs) bands (ev): -17.7826 -17.7826 -17.6597 -17.6597 -12.4485 -12.4485 -12.2253 -12.2253 -5.2166 -5.2166 -4.6926 -4.6926 -4.5422 -4.5422 -3.8939 -3.8939 -1.4211 -1.4211 -0.6936 -0.6936 -0.4832 -0.4832 -0.2919 -0.2919 0.0963 0.0963 0.1352 0.1352 0.2733 0.2733 0.3813 0.3813 2.6023 2.6023 2.8926 2.8926 3.2037 3.2037 3.6476 3.6476 4.2712 4.2712 6.1320 6.1320 8.6085 8.6085 k = 0.0900 0.0136 0.1310 ( 4164 PWs) bands (ev): -17.7841 -17.7841 -17.6598 -17.6598 -12.4525 -12.4525 -12.2271 -12.2271 -5.2221 -5.2221 -4.6904 -4.6904 -4.5492 -4.5492 -3.8973 -3.8973 -1.4257 -1.4257 -0.6752 -0.6752 -0.4589 -0.4589 -0.2851 -0.2851 0.1082 0.1082 0.1451 0.1451 0.2866 0.2866 0.4038 0.4038 2.5869 2.5869 2.8943 2.8943 3.2029 3.2029 3.6565 3.6565 4.2759 4.2759 6.0718 6.0718 8.5829 8.5829 k = 0.0800 0.0121 0.1165 ( 4162 PWs) bands (ev): -17.7855 -17.7855 -17.6600 -17.6600 -12.4561 -12.4561 -12.2286 -12.2286 -5.2270 -5.2270 -4.6884 -4.6884 -4.5555 -4.5555 -3.9004 -3.9004 -1.4298 -1.4298 -0.6581 -0.6581 -0.4373 -0.4373 -0.2797 -0.2797 0.1189 0.1189 0.1548 0.1548 0.2940 0.2940 0.4309 0.4309 2.5723 2.5723 2.8959 2.8959 3.2022 3.2022 3.6652 3.6652 4.2801 4.2801 6.0168 6.0168 8.5587 8.5588 k = 0.0700 0.0106 0.1019 ( 4160 PWs) bands (ev): -17.7868 -17.7868 -17.6601 -17.6601 -12.4594 -12.4594 -12.2301 -12.2301 -5.2315 -5.2315 -4.6866 -4.6866 -4.5612 -4.5612 -3.9032 -3.9032 -1.4335 -1.4335 -0.6426 -0.6426 -0.4183 -0.4183 -0.2755 -0.2755 0.1278 0.1278 0.1647 0.1647 0.2976 0.2976 0.4595 0.4595 2.5586 2.5586 2.8973 2.8973 3.2014 3.2014 3.6736 3.6736 4.2837 4.2837 5.9672 5.9672 8.5357 8.5358 k = 0.0600 0.0091 0.0874 ( 4161 PWs) bands (ev): -17.7879 -17.7879 -17.6603 -17.6603 -12.4622 -12.4622 -12.2313 -12.2313 -5.2353 -5.2353 -4.6851 -4.6851 -4.5662 -4.5662 -3.9057 -3.9057 -1.4368 -1.4368 -0.6288 -0.6288 -0.4020 -0.4020 -0.2723 -0.2723 0.1349 0.1349 0.1747 0.1747 0.2989 0.2989 0.4874 0.4874 2.5462 2.5462 2.8985 2.8985 3.2007 3.2007 3.6814 3.6814 4.2868 4.2868 5.9236 5.9236 8.5086 8.5086 k = 0.0500 0.0075 0.0728 ( 4159 PWs) bands (ev): -17.7888 -17.7888 -17.6604 -17.6604 -12.4646 -12.4646 -12.2324 -12.2324 -5.2386 -5.2386 -4.6837 -4.6837 -4.5705 -4.5705 -3.9078 -3.9078 -1.4396 -1.4396 -0.6169 -0.6169 -0.3882 -0.3882 -0.2699 -0.2699 0.1402 0.1402 0.1845 0.1845 0.2988 0.2988 0.5129 0.5129 2.5353 2.5353 2.8996 2.8996 3.2001 3.2001 3.6885 3.6885 4.2893 4.2893 5.8861 5.8861 8.4711 8.4711 k = 0.0400 0.0060 0.0582 ( 4161 PWs) bands (ev): -17.7896 -17.7896 -17.6605 -17.6605 -12.4665 -12.4665 -12.2332 -12.2332 -5.2414 -5.2414 -4.6827 -4.6827 -4.5741 -4.5741 -3.9096 -3.9096 -1.4419 -1.4419 -0.6069 -0.6069 -0.3770 -0.3770 -0.2681 -0.2681 0.1441 0.1441 0.1936 0.1936 0.2979 0.2979 0.5351 0.5351 2.5260 2.5260 2.9004 2.9004 3.1996 3.1996 3.6945 3.6945 4.2913 4.2913 5.8550 5.8550 8.4369 8.4369 k = 0.0300 0.0045 0.0437 ( 4165 PWs) bands (ev): -17.7902 -17.7902 -17.6606 -17.6606 -12.4681 -12.4681 -12.2339 -12.2339 -5.2435 -5.2435 -4.6818 -4.6818 -4.5768 -4.5768 -3.9110 -3.9110 -1.4437 -1.4437 -0.5991 -0.5991 -0.3683 -0.3683 -0.2669 -0.2669 0.1469 0.1469 0.2016 0.2016 0.2966 0.2966 0.5531 0.5531 2.5185 2.5185 2.9010 2.9010 3.1991 3.1991 3.6994 3.6994 4.2928 4.2928 5.8306 5.8306 8.4095 8.4095 k = 0.0200 0.0030 0.0291 ( 4169 PWs) bands (ev): -17.7906 -17.7906 -17.6606 -17.6606 -12.4692 -12.4692 -12.2344 -12.2344 -5.2450 -5.2450 -4.6812 -4.6812 -4.5788 -4.5788 -3.9120 -3.9120 -1.4450 -1.4450 -0.5934 -0.5934 -0.3621 -0.3621 -0.2660 -0.2660 0.1487 0.1487 0.2078 0.2078 0.2951 0.2951 0.5664 0.5664 2.5130 2.5130 2.9015 2.9015 3.1988 3.1988 3.7031 3.7031 4.2939 4.2939 5.8131 5.8131 8.3897 8.3897 k = 0.0100 0.0015 0.0146 ( 4169 PWs) bands (ev): -17.7909 -17.7909 -17.6607 -17.6607 -12.4698 -12.4698 -12.2347 -12.2347 -5.2460 -5.2460 -4.6809 -4.6809 -4.5800 -4.5800 -3.9126 -3.9126 -1.4457 -1.4457 -0.5899 -0.5899 -0.3584 -0.3584 -0.2656 -0.2656 0.1497 0.1497 0.2118 0.2118 0.2941 0.2941 0.5745 0.5745 2.5097 2.5097 2.9018 2.9018 3.1986 3.1986 3.7053 3.7053 4.2945 4.2945 5.8025 5.8025 8.3777 8.3777 k = 0.0000 0.0000 0.0000 ( 4167 PWs) bands (ev): -17.7910 -17.7910 -17.6607 -17.6607 -12.4701 -12.4701 -12.2348 -12.2348 -5.2463 -5.2463 -4.6808 -4.6808 -4.5804 -4.5804 -3.9128 -3.9128 -1.4460 -1.4460 -0.5888 -0.5888 -0.3572 -0.3572 -0.2654 -0.2654 0.1501 0.1501 0.2132 0.2132 0.2937 0.2937 0.5773 0.5773 2.5086 2.5086 2.9019 2.9019 3.1985 3.1985 3.7060 3.7060 4.2948 4.2948 5.7990 5.7990 8.3737 8.3737 Writing output data file FeH4xClOx2.save init_run : 0.67s CPU 0.87s WALL ( 1 calls) electrons : 133.77s CPU 137.09s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.03s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 133.76s CPU 137.08s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.08s CPU 0.11s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.08s WALL ( 338 calls) cegterg : 123.70s CPU 125.68s WALL ( 565 calls) Called by sum_band: Called by *egterg: h_psi : 61.62s CPU 63.52s WALL ( 9026 calls) s_psi : 4.54s CPU 4.61s WALL ( 9026 calls) g_psi : 0.17s CPU 0.21s WALL ( 8123 calls) cdiaghg : 50.64s CPU 50.90s WALL ( 8461 calls) cegterg:over : 5.14s CPU 5.00s WALL ( 8123 calls) cegterg:upda : 4.57s CPU 4.64s WALL ( 8123 calls) cegterg:last : 2.10s CPU 2.05s WALL ( 1241 calls) cdiaghg:chol : 2.88s CPU 2.83s WALL ( 8461 calls) cdiaghg:inve : 1.86s CPU 1.85s WALL ( 8461 calls) cdiaghg:para : 2.66s CPU 2.81s WALL ( 16922 calls) Called by h_psi: h_psi:vloc : 50.72s CPU 52.50s WALL ( 9026 calls) h_psi:vnl : 10.70s CPU 10.81s WALL ( 9026 calls) add_vuspsi : 5.19s CPU 5.25s WALL ( 9026 calls) General routines calbec : 5.49s CPU 5.54s WALL ( 9026 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 46.28s CPU 47.79s WALL ( 738276 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.15s CPU 0.20s WALL ( 676 calls) Parallel routines fft_scatter : 19.86s CPU 20.81s WALL ( 738299 calls) PWSCF : 2m29.51s CPU 2m54.01s WALL This run was terminated on: 16:52: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=