Program PWSCF v.5.1.1 starts on 11Oct2015 at 1:57:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./RbClO3.save/ file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 21 6 1200 526 84 Max 38 22 7 1204 541 89 Sum 1799 1051 303 57689 25583 4111 bravais-lattice index = 14 lattice parameter (alat) = 8.3904 a.u. unit-cell volume = 587.7217 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 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)= 8.390383 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.058784 celldm(5)= 0.058784 celldm(6)= 0.058784 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.058784 0.998271 0.000000 ) a(3) = ( 0.058784 0.055424 0.996731 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.058886 -0.055702 ) b(2) = ( 0.000000 1.001732 -0.055702 ) b(3) = ( 0.000000 0.000000 1.003280 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: /home/autes/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 PseudoPot. # 3 for Rb read from file: /home/autes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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) Cl 7.00 35.45300 Cl( 1.00) Rb 9.00 85.46780 Rb( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 292 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 2) = ( 0.0138889 -0.0008179 -0.0007736), wk = 0.0034247 k( 3) = ( 0.0277778 -0.0016357 -0.0015473), wk = 0.0034247 k( 4) = ( 0.0416667 -0.0024536 -0.0023209), wk = 0.0034247 k( 5) = ( 0.0555556 -0.0032714 -0.0030946), wk = 0.0034247 k( 6) = ( 0.0694444 -0.0040893 -0.0038682), wk = 0.0034247 k( 7) = ( 0.0833333 -0.0049071 -0.0046418), wk = 0.0034247 k( 8) = ( 0.0972222 -0.0057250 -0.0054155), wk = 0.0034247 k( 9) = ( 0.1111111 -0.0065428 -0.0061891), wk = 0.0034247 k( 10) = ( 0.1250000 -0.0073607 -0.0069628), wk = 0.0034247 k( 11) = ( 0.1388889 -0.0081785 -0.0077364), wk = 0.0034247 k( 12) = ( 0.1527778 -0.0089964 -0.0085100), wk = 0.0034247 k( 13) = ( 0.1666667 -0.0098143 -0.0092837), wk = 0.0034247 k( 14) = ( 0.1805556 -0.0106321 -0.0100573), wk = 0.0034247 k( 15) = ( 0.1944444 -0.0114500 -0.0108310), wk = 0.0034247 k( 16) = ( 0.2083333 -0.0122678 -0.0116046), wk = 0.0034247 k( 17) = ( 0.2222222 -0.0130857 -0.0123782), wk = 0.0034247 k( 18) = ( 0.2361111 -0.0139035 -0.0131519), wk = 0.0034247 k( 19) = ( 0.2500000 -0.0147214 -0.0139255), wk = 0.0034247 k( 20) = ( 0.2638889 -0.0155392 -0.0146992), wk = 0.0034247 k( 21) = ( 0.2777778 -0.0163571 -0.0154728), wk = 0.0034247 k( 22) = ( 0.2916667 -0.0171749 -0.0162464), wk = 0.0034247 k( 23) = ( 0.3055556 -0.0179928 -0.0170201), wk = 0.0034247 k( 24) = ( 0.3194444 -0.0188107 -0.0177937), wk = 0.0034247 k( 25) = ( 0.3333333 -0.0196285 -0.0185674), wk = 0.0034247 k( 26) = ( 0.3472222 -0.0204464 -0.0193410), wk = 0.0034247 k( 27) = ( 0.3611111 -0.0212642 -0.0201147), wk = 0.0034247 k( 28) = ( 0.3750000 -0.0220821 -0.0208883), wk = 0.0034247 k( 29) = ( 0.3888889 -0.0228999 -0.0216619), wk = 0.0034247 k( 30) = ( 0.4027778 -0.0237178 -0.0224356), wk = 0.0034247 k( 31) = ( 0.4166667 -0.0245356 -0.0232092), wk = 0.0034247 k( 32) = ( 0.4305556 -0.0253535 -0.0239829), wk = 0.0034247 k( 33) = ( 0.4444444 -0.0261713 -0.0247565), wk = 0.0034247 k( 34) = ( 0.4583333 -0.0269892 -0.0255301), wk = 0.0034247 k( 35) = ( 0.4722222 -0.0278070 -0.0263038), wk = 0.0034247 k( 36) = ( 0.4861111 -0.0286249 -0.0270774), wk = 0.0034247 k( 37) = ( 0.5000000 -0.0294428 -0.0278511), wk = 0.0034247 k( 38) = ( 0.5000000 -0.0294428 -0.0278511), wk = 0.0034247 k( 39) = ( 0.5000000 -0.0199071 -0.0379317), wk = 0.0034247 k( 40) = ( 0.5000000 -0.0103715 -0.0480123), wk = 0.0034247 k( 41) = ( 0.5000000 -0.0008358 -0.0580929), wk = 0.0034247 k( 42) = ( 0.5000000 0.0086998 -0.0681735), wk = 0.0034247 k( 43) = ( 0.5000000 0.0182355 -0.0782541), wk = 0.0034247 k( 44) = ( 0.5000000 0.0277711 -0.0883347), wk = 0.0034247 k( 45) = ( 0.5000000 0.0373068 -0.0984153), wk = 0.0034247 k( 46) = ( 0.5000000 0.0468424 -0.1084960), wk = 0.0034247 k( 47) = ( 0.5000000 0.0563780 -0.1185766), wk = 0.0034247 k( 48) = ( 0.5000000 0.0659137 -0.1286572), wk = 0.0034247 k( 49) = ( 0.5000000 0.0754493 -0.1387378), wk = 0.0034247 k( 50) = ( 0.5000000 0.0849850 -0.1488184), wk = 0.0034247 k( 51) = ( 0.5000000 0.0945206 -0.1588990), wk = 0.0034247 k( 52) = ( 0.5000000 0.1040563 -0.1689796), wk = 0.0034247 k( 53) = ( 0.5000000 0.1135919 -0.1790603), wk = 0.0034247 k( 54) = ( 0.5000000 0.1231276 -0.1891409), wk = 0.0034247 k( 55) = ( 0.5000000 0.1326632 -0.1992215), wk = 0.0034247 k( 56) = ( 0.5000000 0.1421989 -0.2093021), wk = 0.0034247 k( 57) = ( 0.5000000 0.1517345 -0.2193827), wk = 0.0034247 k( 58) = ( 0.5000000 0.1612701 -0.2294633), wk = 0.0034247 k( 59) = ( 0.5000000 0.1708058 -0.2395439), wk = 0.0034247 k( 60) = ( 0.5000000 0.1803414 -0.2496245), wk = 0.0034247 k( 61) = ( 0.5000000 0.1898771 -0.2597052), wk = 0.0034247 k( 62) = ( 0.5000000 0.1994127 -0.2697858), wk = 0.0034247 k( 63) = ( 0.5000000 0.2089484 -0.2798664), wk = 0.0034247 k( 64) = ( 0.5000000 0.2184840 -0.2899470), wk = 0.0034247 k( 65) = ( 0.5000000 0.2280197 -0.3000276), wk = 0.0034247 k( 66) = ( 0.5000000 0.2375553 -0.3101082), wk = 0.0034247 k( 67) = ( 0.5000000 0.2470910 -0.3201888), wk = 0.0034247 k( 68) = ( 0.5000000 0.2566266 -0.3302694), wk = 0.0034247 k( 69) = ( 0.5000000 0.2661622 -0.3403501), wk = 0.0034247 k( 70) = ( 0.5000000 0.2756979 -0.3504307), wk = 0.0034247 k( 71) = ( 0.5000000 0.2852335 -0.3605113), wk = 0.0034247 k( 72) = ( 0.5000000 0.2947692 -0.3705919), wk = 0.0034247 k( 73) = ( 0.5000000 0.3043048 -0.3806725), wk = 0.0034247 k( 74) = ( 0.5000000 0.3138405 -0.3907531), wk = 0.0034247 k( 75) = ( 0.5000000 0.3233761 -0.4008337), wk = 0.0034247 k( 76) = ( 0.5000000 0.3329118 -0.4109144), wk = 0.0034247 k( 77) = ( 0.5000000 0.3424474 -0.4209950), wk = 0.0034247 k( 78) = ( 0.5000000 0.3519831 -0.4310756), wk = 0.0034247 k( 79) = ( 0.5000000 0.3615187 -0.4411562), wk = 0.0034247 k( 80) = ( 0.5000000 0.3710543 -0.4512368), wk = 0.0034247 k( 81) = ( 0.5000000 0.3805900 -0.4613174), wk = 0.0034247 k( 82) = ( 0.5000000 0.3901256 -0.4713980), wk = 0.0034247 k( 83) = ( 0.5000000 0.3996613 -0.4814786), wk = 0.0034247 k( 84) = ( 0.5000000 0.4091969 -0.4915593), wk = 0.0034247 k( 85) = ( 0.5000000 0.4187326 -0.5016399), wk = 0.0034247 k( 86) = ( 0.5525997 0.4683260 0.3902357), wk = 0.0034247 k( 87) = ( 0.5438331 0.4688422 0.3995193), wk = 0.0034247 k( 88) = ( 0.5350664 0.4693585 0.4088030), wk = 0.0034247 k( 89) = ( 0.5262998 0.4698747 0.4180867), wk = 0.0034247 k( 90) = ( 0.5175332 0.4703909 0.4273704), wk = 0.0034247 k( 91) = ( 0.5087666 0.4709071 0.4366541), wk = 0.0034247 k( 92) = ( 0.5000000 0.4714234 0.4459378), wk = 0.0034247 k( 93) = ( 0.5000000 0.4714234 0.4459378), wk = 0.0034247 k( 94) = ( 0.4913793 0.4632954 0.4382492), wk = 0.0034247 k( 95) = ( 0.4827586 0.4551674 0.4305606), wk = 0.0034247 k( 96) = ( 0.4741379 0.4470394 0.4228720), wk = 0.0034247 k( 97) = ( 0.4655172 0.4389114 0.4151834), wk = 0.0034247 k( 98) = ( 0.4568966 0.4307834 0.4074948), wk = 0.0034247 k( 99) = ( 0.4482759 0.4226554 0.3998063), wk = 0.0034247 k( 100) = ( 0.4396552 0.4145274 0.3921177), wk = 0.0034247 k( 101) = ( 0.4310345 0.4063995 0.3844291), wk = 0.0034247 k( 102) = ( 0.4224138 0.3982715 0.3767405), wk = 0.0034247 k( 103) = ( 0.4137931 0.3901435 0.3690519), wk = 0.0034247 k( 104) = ( 0.4051724 0.3820155 0.3613634), wk = 0.0034247 k( 105) = ( 0.3965517 0.3738875 0.3536748), wk = 0.0034247 k( 106) = ( 0.3879310 0.3657595 0.3459862), wk = 0.0034247 k( 107) = ( 0.3793103 0.3576315 0.3382976), wk = 0.0034247 k( 108) = ( 0.3706897 0.3495035 0.3306090), wk = 0.0034247 k( 109) = ( 0.3620690 0.3413755 0.3229205), wk = 0.0034247 k( 110) = ( 0.3534483 0.3332476 0.3152319), wk = 0.0034247 k( 111) = ( 0.3448276 0.3251196 0.3075433), wk = 0.0034247 k( 112) = ( 0.3362069 0.3169916 0.2998547), wk = 0.0034247 k( 113) = ( 0.3275862 0.3088636 0.2921661), wk = 0.0034247 k( 114) = ( 0.3189655 0.3007356 0.2844775), wk = 0.0034247 k( 115) = ( 0.3103448 0.2926076 0.2767890), wk = 0.0034247 k( 116) = ( 0.3017241 0.2844796 0.2691004), wk = 0.0034247 k( 117) = ( 0.2931034 0.2763516 0.2614118), wk = 0.0034247 k( 118) = ( 0.2844828 0.2682236 0.2537232), wk = 0.0034247 k( 119) = ( 0.2758621 0.2600957 0.2460346), wk = 0.0034247 k( 120) = ( 0.2672414 0.2519677 0.2383460), wk = 0.0034247 k( 121) = ( 0.2586207 0.2438397 0.2306575), wk = 0.0034247 k( 122) = ( 0.2500000 0.2357117 0.2229689), wk = 0.0034247 k( 123) = ( 0.2413793 0.2275837 0.2152803), wk = 0.0034247 k( 124) = ( 0.2327586 0.2194557 0.2075917), wk = 0.0034247 k( 125) = ( 0.2241379 0.2113277 0.1999031), wk = 0.0034247 k( 126) = ( 0.2155172 0.2031997 0.1922146), wk = 0.0034247 k( 127) = ( 0.2068966 0.1950717 0.1845260), wk = 0.0034247 k( 128) = ( 0.1982759 0.1869437 0.1768374), wk = 0.0034247 k( 129) = ( 0.1896552 0.1788158 0.1691488), wk = 0.0034247 k( 130) = ( 0.1810345 0.1706878 0.1614602), wk = 0.0034247 k( 131) = ( 0.1724138 0.1625598 0.1537716), wk = 0.0034247 k( 132) = ( 0.1637931 0.1544318 0.1460831), wk = 0.0034247 k( 133) = ( 0.1551724 0.1463038 0.1383945), wk = 0.0034247 k( 134) = ( 0.1465517 0.1381758 0.1307059), wk = 0.0034247 k( 135) = ( 0.1379310 0.1300478 0.1230173), wk = 0.0034247 k( 136) = ( 0.1293103 0.1219198 0.1153287), wk = 0.0034247 k( 137) = ( 0.1206897 0.1137919 0.1076402), wk = 0.0034247 k( 138) = ( 0.1120690 0.1056639 0.0999516), wk = 0.0034247 k( 139) = ( 0.1034483 0.0975359 0.0922630), wk = 0.0034247 k( 140) = ( 0.0948276 0.0894079 0.0845744), wk = 0.0034247 k( 141) = ( 0.0862069 0.0812799 0.0768858), wk = 0.0034247 k( 142) = ( 0.0775862 0.0731519 0.0691972), wk = 0.0034247 k( 143) = ( 0.0689655 0.0650239 0.0615087), wk = 0.0034247 k( 144) = ( 0.0603448 0.0568959 0.0538201), wk = 0.0034247 k( 145) = ( 0.0517241 0.0487679 0.0461315), wk = 0.0034247 k( 146) = ( 0.0431035 0.0406399 0.0384429), wk = 0.0034247 k( 147) = ( 0.0344828 0.0325120 0.0307543), wk = 0.0034247 k( 148) = ( 0.0258621 0.0243840 0.0230657), wk = 0.0034247 k( 149) = ( 0.0172414 0.0162560 0.0153772), wk = 0.0034247 k( 150) = ( 0.0086207 0.0081280 0.0076886), wk = 0.0034247 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 152) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 153) = ( 0.0096673 -0.0005693 -0.0102375), wk = 0.0034247 k( 154) = ( 0.0193347 -0.0011385 -0.0204751), wk = 0.0034247 k( 155) = ( 0.0290021 -0.0017078 -0.0307126), wk = 0.0034247 k( 156) = ( 0.0386694 -0.0022771 -0.0409502), wk = 0.0034247 k( 157) = ( 0.0483367 -0.0028463 -0.0511877), wk = 0.0034247 k( 158) = ( 0.0580041 -0.0034156 -0.0614253), wk = 0.0034247 k( 159) = ( 0.0676714 -0.0039849 -0.0716628), wk = 0.0034247 k( 160) = ( 0.0773388 -0.0045541 -0.0819004), wk = 0.0034247 k( 161) = ( 0.0870062 -0.0051234 -0.0921379), wk = 0.0034247 k( 162) = ( 0.0966735 -0.0056927 -0.1023755), wk = 0.0034247 k( 163) = ( 0.1063409 -0.0062619 -0.1126130), wk = 0.0034247 k( 164) = ( 0.1160082 -0.0068312 -0.1228506), wk = 0.0034247 k( 165) = ( 0.1256755 -0.0074005 -0.1330881), wk = 0.0034247 k( 166) = ( 0.1353429 -0.0079697 -0.1433257), wk = 0.0034247 k( 167) = ( 0.1450103 -0.0085390 -0.1535632), wk = 0.0034247 k( 168) = ( 0.1546776 -0.0091083 -0.1638008), wk = 0.0034247 k( 169) = ( 0.1643449 -0.0096775 -0.1740383), wk = 0.0034247 k( 170) = ( 0.1740123 -0.0102468 -0.1842759), wk = 0.0034247 k( 171) = ( 0.1836796 -0.0108161 -0.1945134), wk = 0.0034247 k( 172) = ( 0.1933470 -0.0113853 -0.2047510), wk = 0.0034247 k( 173) = ( 0.2030144 -0.0119546 -0.2149885), wk = 0.0034247 k( 174) = ( 0.2126817 -0.0125239 -0.2252261), wk = 0.0034247 k( 175) = ( 0.2223490 -0.0130931 -0.2354636), wk = 0.0034247 k( 176) = ( 0.2320164 -0.0136624 -0.2457012), wk = 0.0034247 k( 177) = ( 0.2416838 -0.0142317 -0.2559387), wk = 0.0034247 k( 178) = ( 0.2513511 -0.0148009 -0.2661763), wk = 0.0034247 k( 179) = ( 0.2610185 -0.0153702 -0.2764138), wk = 0.0034247 k( 180) = ( 0.2706858 -0.0159395 -0.2866514), wk = 0.0034247 k( 181) = ( 0.2803532 -0.0165087 -0.2968889), wk = 0.0034247 k( 182) = ( 0.2900205 -0.0170780 -0.3071265), wk = 0.0034247 k( 183) = ( 0.2996879 -0.0176473 -0.3173640), wk = 0.0034247 k( 184) = ( 0.3093552 -0.0182165 -0.3276016), wk = 0.0034247 k( 185) = ( 0.3190226 -0.0187858 -0.3378391), wk = 0.0034247 k( 186) = ( 0.3286899 -0.0193551 -0.3480766), wk = 0.0034247 k( 187) = ( 0.3383573 -0.0199243 -0.3583142), wk = 0.0034247 k( 188) = ( 0.3480246 -0.0204936 -0.3685517), wk = 0.0034247 k( 189) = ( 0.3576920 -0.0210629 -0.3787893), wk = 0.0034247 k( 190) = ( 0.3673593 -0.0216321 -0.3890268), wk = 0.0034247 k( 191) = ( 0.3770267 -0.0222014 -0.3992644), wk = 0.0034247 k( 192) = ( 0.3866940 -0.0227707 -0.4095019), wk = 0.0034247 k( 193) = ( 0.3963614 -0.0233399 -0.4197395), wk = 0.0034247 k( 194) = ( 0.4060287 -0.0239092 -0.4299770), wk = 0.0034247 k( 195) = ( 0.4156961 -0.0244785 -0.4402146), wk = 0.0034247 k( 196) = ( 0.4253634 -0.0250477 -0.4504521), wk = 0.0034247 k( 197) = ( 0.4350308 -0.0256170 -0.4606897), wk = 0.0034247 k( 198) = ( 0.4446981 -0.0261863 -0.4709272), wk = 0.0034247 k( 199) = ( 0.4543655 -0.0267555 -0.4811648), wk = 0.0034247 k( 200) = ( 0.4640328 -0.0273248 -0.4914023), wk = 0.0034247 k( 201) = ( 0.4737002 -0.0278941 -0.5016399), wk = 0.0034247 k( 202) = ( 0.5262998 0.4435293 -0.0557021), wk = 0.0034247 k( 203) = ( 0.5175332 0.4528273 -0.0557021), wk = 0.0034247 k( 204) = ( 0.5087666 0.4621253 -0.0557021), wk = 0.0034247 k( 205) = ( 0.5000000 0.4714234 -0.0557021), wk = 0.0034247 k( 206) = ( 0.5000000 0.4714234 -0.0557021), wk = 0.0034247 k( 207) = ( 0.5008219 0.4721983 -0.0417666), wk = 0.0034247 k( 208) = ( 0.5016437 0.4729732 -0.0278310), wk = 0.0034247 k( 209) = ( 0.5024656 0.4737481 -0.0138954), wk = 0.0034247 k( 210) = ( 0.5032875 0.4745230 0.0000401), wk = 0.0034247 k( 211) = ( 0.5041094 0.4752979 0.0139757), wk = 0.0034247 k( 212) = ( 0.5049312 0.4760728 0.0279112), wk = 0.0034247 k( 213) = ( 0.5057531 0.4768476 0.0418468), wk = 0.0034247 k( 214) = ( 0.5065750 0.4776225 0.0557823), wk = 0.0034247 k( 215) = ( 0.5073968 0.4783974 0.0697179), wk = 0.0034247 k( 216) = ( 0.5082187 0.4791723 0.0836534), wk = 0.0034247 k( 217) = ( 0.5090406 0.4799472 0.0975890), wk = 0.0034247 k( 218) = ( 0.5098624 0.4807221 0.1115246), wk = 0.0034247 k( 219) = ( 0.5106843 0.4814970 0.1254601), wk = 0.0034247 k( 220) = ( 0.5115062 0.4822719 0.1393957), wk = 0.0034247 k( 221) = ( 0.5123281 0.4830468 0.1533312), wk = 0.0034247 k( 222) = ( 0.5131499 0.4838217 0.1672668), wk = 0.0034247 k( 223) = ( 0.5139718 0.4845966 0.1812023), wk = 0.0034247 k( 224) = ( 0.5147937 0.4853715 0.1951379), wk = 0.0034247 k( 225) = ( 0.5156155 0.4861464 0.2090734), wk = 0.0034247 k( 226) = ( 0.5164374 0.4869213 0.2230090), wk = 0.0034247 k( 227) = ( 0.5172593 0.4876962 0.2369445), wk = 0.0034247 k( 228) = ( 0.5180811 0.4884711 0.2508801), wk = 0.0034247 k( 229) = ( 0.5189030 0.4892460 0.2648157), wk = 0.0034247 k( 230) = ( 0.5197249 0.4900209 0.2787512), wk = 0.0034247 k( 231) = ( 0.5205467 0.4907958 0.2926868), wk = 0.0034247 k( 232) = ( 0.5213686 0.4915707 0.3066223), wk = 0.0034247 k( 233) = ( 0.5221905 0.4923456 0.3205579), wk = 0.0034247 k( 234) = ( 0.5230124 0.4931205 0.3344934), wk = 0.0034247 k( 235) = ( 0.5238342 0.4938954 0.3484290), wk = 0.0034247 k( 236) = ( 0.5246561 0.4946703 0.3623645), wk = 0.0034247 k( 237) = ( 0.5254780 0.4954452 0.3763001), wk = 0.0034247 k( 238) = ( 0.5262998 0.4962201 0.3902357), wk = 0.0034247 k( 239) = ( 0.5262998 0.4962201 0.3902357), wk = 0.0034247 k( 240) = ( 0.5210399 0.4912607 0.4013761), wk = 0.0034247 k( 241) = ( 0.5157799 0.4863014 0.4125165), wk = 0.0034247 k( 242) = ( 0.5105199 0.4813421 0.4236569), wk = 0.0034247 k( 243) = ( 0.5052600 0.4763827 0.4347973), wk = 0.0034247 k( 244) = ( 0.5000000 0.4714234 0.4459378), wk = 0.0034247 k( 245) = ( 0.5000000 -0.0294428 -0.0278511), wk = 0.0034247 k( 246) = ( 0.5011191 -0.0194125 -0.0183630), wk = 0.0034247 k( 247) = ( 0.5022383 -0.0093822 -0.0088750), wk = 0.0034247 k( 248) = ( 0.5033574 0.0006481 0.0006131), wk = 0.0034247 k( 249) = ( 0.5044766 0.0106784 0.0101011), wk = 0.0034247 k( 250) = ( 0.5055957 0.0207087 0.0195891), wk = 0.0034247 k( 251) = ( 0.5067149 0.0307389 0.0290772), wk = 0.0034247 k( 252) = ( 0.5078340 0.0407692 0.0385652), wk = 0.0034247 k( 253) = ( 0.5089531 0.0507995 0.0480532), wk = 0.0034247 k( 254) = ( 0.5100723 0.0608298 0.0575413), wk = 0.0034247 k( 255) = ( 0.5111914 0.0708601 0.0670293), wk = 0.0034247 k( 256) = ( 0.5123106 0.0808904 0.0765174), wk = 0.0034247 k( 257) = ( 0.5134297 0.0909207 0.0860054), wk = 0.0034247 k( 258) = ( 0.5145488 0.1009509 0.0954934), wk = 0.0034247 k( 259) = ( 0.5156680 0.1109812 0.1049815), wk = 0.0034247 k( 260) = ( 0.5167871 0.1210115 0.1144695), wk = 0.0034247 k( 261) = ( 0.5179063 0.1310418 0.1239575), wk = 0.0034247 k( 262) = ( 0.5190254 0.1410721 0.1334456), wk = 0.0034247 k( 263) = ( 0.5201446 0.1511024 0.1429336), wk = 0.0034247 k( 264) = ( 0.5212637 0.1611326 0.1524217), wk = 0.0034247 k( 265) = ( 0.5223828 0.1711629 0.1619097), wk = 0.0034247 k( 266) = ( 0.5235020 0.1811932 0.1713977), wk = 0.0034247 k( 267) = ( 0.5246211 0.1912235 0.1808858), wk = 0.0034247 k( 268) = ( 0.5257403 0.2012538 0.1903738), wk = 0.0034247 k( 269) = ( 0.5268594 0.2112841 0.1998618), wk = 0.0034247 k( 270) = ( 0.5279786 0.2213144 0.2093499), wk = 0.0034247 k( 271) = ( 0.5290977 0.2313446 0.2188379), wk = 0.0034247 k( 272) = ( 0.5302168 0.2413749 0.2283260), wk = 0.0034247 k( 273) = ( 0.5313360 0.2514052 0.2378140), wk = 0.0034247 k( 274) = ( 0.5324551 0.2614355 0.2473020), wk = 0.0034247 k( 275) = ( 0.5335743 0.2714658 0.2567901), wk = 0.0034247 k( 276) = ( 0.5346934 0.2814961 0.2662781), wk = 0.0034247 k( 277) = ( 0.5358126 0.2915263 0.2757661), wk = 0.0034247 k( 278) = ( 0.5369317 0.3015566 0.2852542), wk = 0.0034247 k( 279) = ( 0.5380508 0.3115869 0.2947422), wk = 0.0034247 k( 280) = ( 0.5391700 0.3216172 0.3042303), wk = 0.0034247 k( 281) = ( 0.5402891 0.3316475 0.3137183), wk = 0.0034247 k( 282) = ( 0.5414083 0.3416778 0.3232063), wk = 0.0034247 k( 283) = ( 0.5425274 0.3517081 0.3326944), wk = 0.0034247 k( 284) = ( 0.5436465 0.3617383 0.3421824), wk = 0.0034247 k( 285) = ( 0.5447657 0.3717686 0.3516704), wk = 0.0034247 k( 286) = ( 0.5458848 0.3817989 0.3611585), wk = 0.0034247 k( 287) = ( 0.5470040 0.3918292 0.3706465), wk = 0.0034247 k( 288) = ( 0.5481231 0.4018595 0.3801346), wk = 0.0034247 k( 289) = ( 0.5492423 0.4118898 0.3896226), wk = 0.0034247 k( 290) = ( 0.5503614 0.4219200 0.3991106), wk = 0.0034247 k( 291) = ( 0.5514805 0.4319503 0.4085987), wk = 0.0034247 k( 292) = ( 0.5525997 0.4419806 0.4180867), wk = 0.0034247 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 2) = ( 0.0138889 0.0000000 0.0000000), wk = 0.0034247 k( 3) = ( 0.0277778 0.0000000 0.0000000), wk = 0.0034247 k( 4) = ( 0.0416667 0.0000000 0.0000000), wk = 0.0034247 k( 5) = ( 0.0555556 0.0000000 0.0000000), wk = 0.0034247 k( 6) = ( 0.0694444 0.0000000 0.0000000), wk = 0.0034247 k( 7) = ( 0.0833333 0.0000000 -0.0000000), wk = 0.0034247 k( 8) = ( 0.0972222 0.0000000 0.0000000), wk = 0.0034247 k( 9) = ( 0.1111111 0.0000000 0.0000000), wk = 0.0034247 k( 10) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0034247 k( 11) = ( 0.1388889 0.0000000 0.0000000), wk = 0.0034247 k( 12) = ( 0.1527778 0.0000000 0.0000000), wk = 0.0034247 k( 13) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0034247 k( 14) = ( 0.1805556 0.0000000 0.0000000), wk = 0.0034247 k( 15) = ( 0.1944444 0.0000000 0.0000000), wk = 0.0034247 k( 16) = ( 0.2083333 0.0000000 0.0000000), wk = 0.0034247 k( 17) = ( 0.2222222 0.0000000 0.0000000), wk = 0.0034247 k( 18) = ( 0.2361111 0.0000000 -0.0000000), wk = 0.0034247 k( 19) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0034247 k( 20) = ( 0.2638889 0.0000000 0.0000000), wk = 0.0034247 k( 21) = ( 0.2777778 0.0000000 0.0000000), wk = 0.0034247 k( 22) = ( 0.2916667 0.0000000 -0.0000000), wk = 0.0034247 k( 23) = ( 0.3055556 0.0000000 0.0000000), wk = 0.0034247 k( 24) = ( 0.3194444 0.0000000 0.0000000), wk = 0.0034247 k( 25) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0034247 k( 26) = ( 0.3472222 0.0000000 0.0000000), wk = 0.0034247 k( 27) = ( 0.3611111 0.0000000 0.0000000), wk = 0.0034247 k( 28) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0034247 k( 29) = ( 0.3888889 -0.0000000 0.0000000), wk = 0.0034247 k( 30) = ( 0.4027778 0.0000000 0.0000000), wk = 0.0034247 k( 31) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0034247 k( 32) = ( 0.4305556 0.0000000 0.0000000), wk = 0.0034247 k( 33) = ( 0.4444444 0.0000000 0.0000000), wk = 0.0034247 k( 34) = ( 0.4583333 0.0000000 0.0000000), wk = 0.0034247 k( 35) = ( 0.4722222 0.0000000 -0.0000000), wk = 0.0034247 k( 36) = ( 0.4861111 -0.0000000 0.0000000), wk = 0.0034247 k( 37) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034247 k( 38) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034247 k( 39) = ( 0.5000000 0.0095192 -0.0095192), wk = 0.0034247 k( 40) = ( 0.5000000 0.0190383 -0.0190383), wk = 0.0034247 k( 41) = ( 0.5000000 0.0285575 -0.0285575), wk = 0.0034247 k( 42) = ( 0.5000000 0.0380766 -0.0380766), wk = 0.0034247 k( 43) = ( 0.5000000 0.0475958 -0.0475958), wk = 0.0034247 k( 44) = ( 0.5000000 0.0571149 -0.0571149), wk = 0.0034247 k( 45) = ( 0.5000000 0.0666341 -0.0666341), wk = 0.0034247 k( 46) = ( 0.5000000 0.0761533 -0.0761533), wk = 0.0034247 k( 47) = ( 0.5000000 0.0856724 -0.0856724), wk = 0.0034247 k( 48) = ( 0.5000000 0.0951916 -0.0951916), wk = 0.0034247 k( 49) = ( 0.5000000 0.1047107 -0.1047107), wk = 0.0034247 k( 50) = ( 0.5000000 0.1142299 -0.1142299), wk = 0.0034247 k( 51) = ( 0.5000000 0.1237490 -0.1237490), wk = 0.0034247 k( 52) = ( 0.5000000 0.1332682 -0.1332682), wk = 0.0034247 k( 53) = ( 0.5000000 0.1427873 -0.1427873), wk = 0.0034247 k( 54) = ( 0.5000000 0.1523065 -0.1523065), wk = 0.0034247 k( 55) = ( 0.5000000 0.1618257 -0.1618256), wk = 0.0034247 k( 56) = ( 0.5000000 0.1713448 -0.1713448), wk = 0.0034247 k( 57) = ( 0.5000000 0.1808640 -0.1808640), wk = 0.0034247 k( 58) = ( 0.5000000 0.1903831 -0.1903831), wk = 0.0034247 k( 59) = ( 0.5000000 0.1999023 -0.1999023), wk = 0.0034247 k( 60) = ( 0.5000000 0.2094214 -0.2094214), wk = 0.0034247 k( 61) = ( 0.5000000 0.2189406 -0.2189406), wk = 0.0034247 k( 62) = ( 0.5000000 0.2284597 -0.2284597), wk = 0.0034247 k( 63) = ( 0.5000000 0.2379789 -0.2379789), wk = 0.0034247 k( 64) = ( 0.5000000 0.2474981 -0.2474980), wk = 0.0034247 k( 65) = ( 0.5000000 0.2570172 -0.2570172), wk = 0.0034247 k( 66) = ( 0.5000000 0.2665364 -0.2665364), wk = 0.0034247 k( 67) = ( 0.5000000 0.2760555 -0.2760555), wk = 0.0034247 k( 68) = ( 0.5000000 0.2855747 -0.2855747), wk = 0.0034247 k( 69) = ( 0.5000000 0.2950938 -0.2950938), wk = 0.0034247 k( 70) = ( 0.5000000 0.3046130 -0.3046130), wk = 0.0034247 k( 71) = ( 0.5000000 0.3141321 -0.3141321), wk = 0.0034247 k( 72) = ( 0.5000000 0.3236513 -0.3236513), wk = 0.0034247 k( 73) = ( 0.5000000 0.3331705 -0.3331705), wk = 0.0034247 k( 74) = ( 0.5000000 0.3426896 -0.3426896), wk = 0.0034247 k( 75) = ( 0.5000000 0.3522088 -0.3522088), wk = 0.0034247 k( 76) = ( 0.5000000 0.3617279 -0.3617279), wk = 0.0034247 k( 77) = ( 0.5000000 0.3712471 -0.3712471), wk = 0.0034247 k( 78) = ( 0.5000000 0.3807662 -0.3807662), wk = 0.0034247 k( 79) = ( 0.5000000 0.3902854 -0.3902854), wk = 0.0034247 k( 80) = ( 0.5000000 0.3998045 -0.3998045), wk = 0.0034247 k( 81) = ( 0.5000000 0.4093237 -0.4093237), wk = 0.0034247 k( 82) = ( 0.5000000 0.4188429 -0.4188428), wk = 0.0034247 k( 83) = ( 0.5000000 0.4283620 -0.4283620), wk = 0.0034247 k( 84) = ( 0.5000000 0.4378812 -0.4378812), wk = 0.0034247 k( 85) = ( 0.5000000 0.4474003 -0.4474003), wk = 0.0034247 k( 86) = ( 0.5525997 0.5000000 0.4474003), wk = 0.0034247 k( 87) = ( 0.5438331 0.5000000 0.4561669), wk = 0.0034247 k( 88) = ( 0.5350664 0.5000000 0.4649335), wk = 0.0034247 k( 89) = ( 0.5262998 0.5000000 0.4737002), wk = 0.0034247 k( 90) = ( 0.5175332 0.5000000 0.4824668), wk = 0.0034247 k( 91) = ( 0.5087666 0.5000000 0.4912334), wk = 0.0034247 k( 92) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034247 k( 93) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034247 k( 94) = ( 0.4913793 0.4913793 0.4913793), wk = 0.0034247 k( 95) = ( 0.4827586 0.4827586 0.4827586), wk = 0.0034247 k( 96) = ( 0.4741379 0.4741379 0.4741379), wk = 0.0034247 k( 97) = ( 0.4655172 0.4655172 0.4655172), wk = 0.0034247 k( 98) = ( 0.4568966 0.4568966 0.4568966), wk = 0.0034247 k( 99) = ( 0.4482759 0.4482759 0.4482759), wk = 0.0034247 k( 100) = ( 0.4396552 0.4396552 0.4396552), wk = 0.0034247 k( 101) = ( 0.4310345 0.4310345 0.4310345), wk = 0.0034247 k( 102) = ( 0.4224138 0.4224138 0.4224138), wk = 0.0034247 k( 103) = ( 0.4137931 0.4137931 0.4137931), wk = 0.0034247 k( 104) = ( 0.4051724 0.4051724 0.4051724), wk = 0.0034247 k( 105) = ( 0.3965517 0.3965517 0.3965517), wk = 0.0034247 k( 106) = ( 0.3879310 0.3879310 0.3879310), wk = 0.0034247 k( 107) = ( 0.3793103 0.3793103 0.3793103), wk = 0.0034247 k( 108) = ( 0.3706897 0.3706897 0.3706897), wk = 0.0034247 k( 109) = ( 0.3620690 0.3620690 0.3620690), wk = 0.0034247 k( 110) = ( 0.3534483 0.3534483 0.3534483), wk = 0.0034247 k( 111) = ( 0.3448276 0.3448276 0.3448276), wk = 0.0034247 k( 112) = ( 0.3362069 0.3362069 0.3362069), wk = 0.0034247 k( 113) = ( 0.3275862 0.3275862 0.3275862), wk = 0.0034247 k( 114) = ( 0.3189655 0.3189655 0.3189655), wk = 0.0034247 k( 115) = ( 0.3103448 0.3103448 0.3103448), wk = 0.0034247 k( 116) = ( 0.3017241 0.3017241 0.3017241), wk = 0.0034247 k( 117) = ( 0.2931034 0.2931035 0.2931034), wk = 0.0034247 k( 118) = ( 0.2844828 0.2844828 0.2844828), wk = 0.0034247 k( 119) = ( 0.2758621 0.2758621 0.2758621), wk = 0.0034247 k( 120) = ( 0.2672414 0.2672414 0.2672414), wk = 0.0034247 k( 121) = ( 0.2586207 0.2586207 0.2586207), wk = 0.0034247 k( 122) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0034247 k( 123) = ( 0.2413793 0.2413793 0.2413793), wk = 0.0034247 k( 124) = ( 0.2327586 0.2327586 0.2327586), wk = 0.0034247 k( 125) = ( 0.2241379 0.2241379 0.2241379), wk = 0.0034247 k( 126) = ( 0.2155172 0.2155172 0.2155172), wk = 0.0034247 k( 127) = ( 0.2068966 0.2068966 0.2068966), wk = 0.0034247 k( 128) = ( 0.1982759 0.1982759 0.1982759), wk = 0.0034247 k( 129) = ( 0.1896552 0.1896552 0.1896552), wk = 0.0034247 k( 130) = ( 0.1810345 0.1810345 0.1810345), wk = 0.0034247 k( 131) = ( 0.1724138 0.1724138 0.1724138), wk = 0.0034247 k( 132) = ( 0.1637931 0.1637931 0.1637931), wk = 0.0034247 k( 133) = ( 0.1551724 0.1551724 0.1551724), wk = 0.0034247 k( 134) = ( 0.1465517 0.1465517 0.1465517), wk = 0.0034247 k( 135) = ( 0.1379310 0.1379310 0.1379310), wk = 0.0034247 k( 136) = ( 0.1293103 0.1293103 0.1293103), wk = 0.0034247 k( 137) = ( 0.1206897 0.1206897 0.1206897), wk = 0.0034247 k( 138) = ( 0.1120690 0.1120690 0.1120690), wk = 0.0034247 k( 139) = ( 0.1034483 0.1034483 0.1034483), wk = 0.0034247 k( 140) = ( 0.0948276 0.0948276 0.0948276), wk = 0.0034247 k( 141) = ( 0.0862069 0.0862069 0.0862069), wk = 0.0034247 k( 142) = ( 0.0775862 0.0775862 0.0775862), wk = 0.0034247 k( 143) = ( 0.0689655 0.0689655 0.0689655), wk = 0.0034247 k( 144) = ( 0.0603448 0.0603448 0.0603448), wk = 0.0034247 k( 145) = ( 0.0517241 0.0517241 0.0517241), wk = 0.0034247 k( 146) = ( 0.0431035 0.0431035 0.0431035), wk = 0.0034247 k( 147) = ( 0.0344828 0.0344828 0.0344828), wk = 0.0034247 k( 148) = ( 0.0258621 0.0258621 0.0258621), wk = 0.0034247 k( 149) = ( 0.0172414 0.0172414 0.0172414), wk = 0.0034247 k( 150) = ( 0.0086207 0.0086207 0.0086207), wk = 0.0034247 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 152) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 153) = ( 0.0096673 0.0000000 -0.0096673), wk = 0.0034247 k( 154) = ( 0.0193347 0.0000000 -0.0193347), wk = 0.0034247 k( 155) = ( 0.0290021 -0.0000000 -0.0290020), wk = 0.0034247 k( 156) = ( 0.0386694 0.0000000 -0.0386694), wk = 0.0034247 k( 157) = ( 0.0483367 0.0000000 -0.0483367), wk = 0.0034247 k( 158) = ( 0.0580041 -0.0000000 -0.0580041), wk = 0.0034247 k( 159) = ( 0.0676714 0.0000000 -0.0676714), wk = 0.0034247 k( 160) = ( 0.0773388 0.0000000 -0.0773388), wk = 0.0034247 k( 161) = ( 0.0870062 0.0000000 -0.0870062), wk = 0.0034247 k( 162) = ( 0.0966735 0.0000000 -0.0966735), wk = 0.0034247 k( 163) = ( 0.1063409 -0.0000000 -0.1063408), wk = 0.0034247 k( 164) = ( 0.1160082 -0.0000000 -0.1160082), wk = 0.0034247 k( 165) = ( 0.1256755 0.0000000 -0.1256756), wk = 0.0034247 k( 166) = ( 0.1353429 0.0000000 -0.1353429), wk = 0.0034247 k( 167) = ( 0.1450103 0.0000000 -0.1450103), wk = 0.0034247 k( 168) = ( 0.1546776 0.0000000 -0.1546776), wk = 0.0034247 k( 169) = ( 0.1643449 0.0000000 -0.1643450), wk = 0.0034247 k( 170) = ( 0.1740123 0.0000000 -0.1740123), wk = 0.0034247 k( 171) = ( 0.1836796 0.0000000 -0.1836796), wk = 0.0034247 k( 172) = ( 0.1933470 0.0000000 -0.1933470), wk = 0.0034247 k( 173) = ( 0.2030144 -0.0000000 -0.2030144), wk = 0.0034247 k( 174) = ( 0.2126817 -0.0000000 -0.2126817), wk = 0.0034247 k( 175) = ( 0.2223490 -0.0000000 -0.2223490), wk = 0.0034247 k( 176) = ( 0.2320164 -0.0000000 -0.2320164), wk = 0.0034247 k( 177) = ( 0.2416838 0.0000000 -0.2416837), wk = 0.0034247 k( 178) = ( 0.2513511 0.0000000 -0.2513511), wk = 0.0034247 k( 179) = ( 0.2610185 0.0000000 -0.2610185), wk = 0.0034247 k( 180) = ( 0.2706858 0.0000000 -0.2706858), wk = 0.0034247 k( 181) = ( 0.2803532 0.0000000 -0.2803532), wk = 0.0034247 k( 182) = ( 0.2900205 0.0000000 -0.2900205), wk = 0.0034247 k( 183) = ( 0.2996879 0.0000000 -0.2996879), wk = 0.0034247 k( 184) = ( 0.3093552 -0.0000000 -0.3093552), wk = 0.0034247 k( 185) = ( 0.3190226 -0.0000000 -0.3190226), wk = 0.0034247 k( 186) = ( 0.3286899 -0.0000000 -0.3286899), wk = 0.0034247 k( 187) = ( 0.3383573 -0.0000000 -0.3383573), wk = 0.0034247 k( 188) = ( 0.3480246 -0.0000000 -0.3480246), wk = 0.0034247 k( 189) = ( 0.3576920 -0.0000000 -0.3576920), wk = 0.0034247 k( 190) = ( 0.3673593 -0.0000000 -0.3673593), wk = 0.0034247 k( 191) = ( 0.3770267 0.0000000 -0.3770267), wk = 0.0034247 k( 192) = ( 0.3866940 0.0000000 -0.3866940), wk = 0.0034247 k( 193) = ( 0.3963614 0.0000000 -0.3963614), wk = 0.0034247 k( 194) = ( 0.4060287 0.0000000 -0.4060287), wk = 0.0034247 k( 195) = ( 0.4156961 0.0000000 -0.4156961), wk = 0.0034247 k( 196) = ( 0.4253634 0.0000000 -0.4253634), wk = 0.0034247 k( 197) = ( 0.4350308 0.0000000 -0.4350308), wk = 0.0034247 k( 198) = ( 0.4446981 0.0000000 -0.4446981), wk = 0.0034247 k( 199) = ( 0.4543655 0.0000000 -0.4543655), wk = 0.0034247 k( 200) = ( 0.4640328 0.0000000 -0.4640328), wk = 0.0034247 k( 201) = ( 0.4737002 0.0000000 -0.4737002), wk = 0.0034247 k( 202) = ( 0.5262998 0.4737002 0.0000000), wk = 0.0034247 k( 203) = ( 0.5175332 0.4824668 0.0000000), wk = 0.0034247 k( 204) = ( 0.5087666 0.4912334 0.0000000), wk = 0.0034247 k( 205) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034247 k( 206) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034247 k( 207) = ( 0.5008219 0.5008219 0.0139813), wk = 0.0034247 k( 208) = ( 0.5016437 0.5016437 0.0279625), wk = 0.0034247 k( 209) = ( 0.5024656 0.5024656 0.0419438), wk = 0.0034247 k( 210) = ( 0.5032875 0.5032875 0.0559250), wk = 0.0034247 k( 211) = ( 0.5041094 0.5041094 0.0699063), wk = 0.0034247 k( 212) = ( 0.5049312 0.5049312 0.0838876), wk = 0.0034247 k( 213) = ( 0.5057531 0.5057531 0.0978688), wk = 0.0034247 k( 214) = ( 0.5065750 0.5065750 0.1118501), wk = 0.0034247 k( 215) = ( 0.5073968 0.5073968 0.1258313), wk = 0.0034247 k( 216) = ( 0.5082187 0.5082187 0.1398126), wk = 0.0034247 k( 217) = ( 0.5090406 0.5090406 0.1537939), wk = 0.0034247 k( 218) = ( 0.5098624 0.5098624 0.1677751), wk = 0.0034247 k( 219) = ( 0.5106843 0.5106843 0.1817564), wk = 0.0034247 k( 220) = ( 0.5115062 0.5115062 0.1957376), wk = 0.0034247 k( 221) = ( 0.5123281 0.5123281 0.2097189), wk = 0.0034247 k( 222) = ( 0.5131499 0.5131499 0.2237002), wk = 0.0034247 k( 223) = ( 0.5139718 0.5139718 0.2376814), wk = 0.0034247 k( 224) = ( 0.5147937 0.5147937 0.2516627), wk = 0.0034247 k( 225) = ( 0.5156155 0.5156155 0.2656439), wk = 0.0034247 k( 226) = ( 0.5164374 0.5164374 0.2796252), wk = 0.0034247 k( 227) = ( 0.5172593 0.5172593 0.2936065), wk = 0.0034247 k( 228) = ( 0.5180811 0.5180811 0.3075877), wk = 0.0034247 k( 229) = ( 0.5189030 0.5189030 0.3215690), wk = 0.0034247 k( 230) = ( 0.5197249 0.5197249 0.3355502), wk = 0.0034247 k( 231) = ( 0.5205467 0.5205468 0.3495315), wk = 0.0034247 k( 232) = ( 0.5213686 0.5213686 0.3635128), wk = 0.0034247 k( 233) = ( 0.5221905 0.5221905 0.3774940), wk = 0.0034247 k( 234) = ( 0.5230124 0.5230124 0.3914753), wk = 0.0034247 k( 235) = ( 0.5238342 0.5238342 0.4054565), wk = 0.0034247 k( 236) = ( 0.5246561 0.5246561 0.4194378), wk = 0.0034247 k( 237) = ( 0.5254780 0.5254780 0.4334191), wk = 0.0034247 k( 238) = ( 0.5262998 0.5262998 0.4474003), wk = 0.0034247 k( 239) = ( 0.5262998 0.5262998 0.4474003), wk = 0.0034247 k( 240) = ( 0.5210399 0.5210399 0.4579203), wk = 0.0034247 k( 241) = ( 0.5157799 0.5157799 0.4684402), wk = 0.0034247 k( 242) = ( 0.5105199 0.5105199 0.4789601), wk = 0.0034247 k( 243) = ( 0.5052600 0.5052600 0.4894801), wk = 0.0034247 k( 244) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034247 k( 245) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034247 k( 246) = ( 0.5011191 0.0100787 0.0100787), wk = 0.0034247 k( 247) = ( 0.5022383 0.0201575 0.0201575), wk = 0.0034247 k( 248) = ( 0.5033574 0.0302362 0.0302362), wk = 0.0034247 k( 249) = ( 0.5044766 0.0403149 0.0403149), wk = 0.0034247 k( 250) = ( 0.5055957 0.0503936 0.0503936), wk = 0.0034247 k( 251) = ( 0.5067149 0.0604724 0.0604724), wk = 0.0034247 k( 252) = ( 0.5078340 0.0705511 0.0705511), wk = 0.0034247 k( 253) = ( 0.5089531 0.0806298 0.0806298), wk = 0.0034247 k( 254) = ( 0.5100723 0.0907085 0.0907085), wk = 0.0034247 k( 255) = ( 0.5111914 0.1007873 0.1007873), wk = 0.0034247 k( 256) = ( 0.5123106 0.1108660 0.1108660), wk = 0.0034247 k( 257) = ( 0.5134297 0.1209447 0.1209447), wk = 0.0034247 k( 258) = ( 0.5145488 0.1310235 0.1310235), wk = 0.0034247 k( 259) = ( 0.5156680 0.1411022 0.1411022), wk = 0.0034247 k( 260) = ( 0.5167871 0.1511809 0.1511809), wk = 0.0034247 k( 261) = ( 0.5179063 0.1612596 0.1612596), wk = 0.0034247 k( 262) = ( 0.5190254 0.1713384 0.1713384), wk = 0.0034247 k( 263) = ( 0.5201446 0.1814171 0.1814171), wk = 0.0034247 k( 264) = ( 0.5212637 0.1914958 0.1914958), wk = 0.0034247 k( 265) = ( 0.5223828 0.2015745 0.2015745), wk = 0.0034247 k( 266) = ( 0.5235020 0.2116533 0.2116533), wk = 0.0034247 k( 267) = ( 0.5246211 0.2217320 0.2217320), wk = 0.0034247 k( 268) = ( 0.5257403 0.2318107 0.2318107), wk = 0.0034247 k( 269) = ( 0.5268594 0.2418894 0.2418894), wk = 0.0034247 k( 270) = ( 0.5279786 0.2519682 0.2519682), wk = 0.0034247 k( 271) = ( 0.5290977 0.2620469 0.2620469), wk = 0.0034247 k( 272) = ( 0.5302168 0.2721256 0.2721256), wk = 0.0034247 k( 273) = ( 0.5313360 0.2822043 0.2822043), wk = 0.0034247 k( 274) = ( 0.5324551 0.2922831 0.2922831), wk = 0.0034247 k( 275) = ( 0.5335743 0.3023618 0.3023618), wk = 0.0034247 k( 276) = ( 0.5346934 0.3124405 0.3124405), wk = 0.0034247 k( 277) = ( 0.5358126 0.3225193 0.3225193), wk = 0.0034247 k( 278) = ( 0.5369317 0.3325980 0.3325980), wk = 0.0034247 k( 279) = ( 0.5380508 0.3426767 0.3426767), wk = 0.0034247 k( 280) = ( 0.5391700 0.3527554 0.3527554), wk = 0.0034247 k( 281) = ( 0.5402891 0.3628342 0.3628342), wk = 0.0034247 k( 282) = ( 0.5414083 0.3729129 0.3729129), wk = 0.0034247 k( 283) = ( 0.5425274 0.3829916 0.3829916), wk = 0.0034247 k( 284) = ( 0.5436465 0.3930703 0.3930703), wk = 0.0034247 k( 285) = ( 0.5447657 0.4031491 0.4031491), wk = 0.0034247 k( 286) = ( 0.5458848 0.4132278 0.4132278), wk = 0.0034247 k( 287) = ( 0.5470040 0.4233065 0.4233065), wk = 0.0034247 k( 288) = ( 0.5481231 0.4333853 0.4333852), wk = 0.0034247 k( 289) = ( 0.5492423 0.4434640 0.4434640), wk = 0.0034247 k( 290) = ( 0.5503614 0.4535427 0.4535427), wk = 0.0034247 k( 291) = ( 0.5514805 0.4636214 0.4636214), wk = 0.0034247 k( 292) = ( 0.5525997 0.4737002 0.4737002), wk = 0.0034247 Dense grid: 57689 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 25583 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 144, 42) NL pseudopotentials 0.12 Mb ( 72, 110) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1203) G-vector shells 0.01 Mb ( 1021) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.37 Mb ( 144, 168) Each subspace H/S matrix 0.43 Mb ( 168, 168) Each matrix 0.14 Mb ( 110, 2, 42) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./RbClO3.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 41.9 secs Computing kpt #: 2 total cpu time spent up to now is 43.4 secs Computing kpt #: 3 total cpu time spent up to now is 44.6 secs Computing kpt #: 4 total cpu time spent up to now is 45.9 secs Computing kpt #: 5 total cpu time spent up to now is 47.1 secs Computing kpt #: 6 total cpu time spent up to now is 48.4 secs Computing kpt #: 7 total cpu time spent up to now is 49.7 secs Computing kpt #: 8 total cpu time spent up to now is 51.0 secs Computing kpt #: 9 total cpu time spent up to now is 52.3 secs Computing kpt #: 10 total cpu time spent up to now is 53.6 secs Computing kpt #: 11 total cpu time spent up to now is 54.9 secs Computing kpt #: 12 total cpu time spent up to now is 56.2 secs Computing kpt #: 13 total cpu time spent up to now is 57.5 secs Computing kpt #: 14 total cpu time spent up to now is 58.8 secs Computing kpt #: 15 total cpu time spent up to now is 60.1 secs Computing kpt #: 16 total cpu time spent up to now is 61.3 secs Computing kpt #: 17 total cpu time spent up to now is 62.6 secs Computing kpt #: 18 total cpu time spent up to now is 63.9 secs Computing kpt #: 19 total cpu time spent up to now is 65.2 secs Computing kpt #: 20 total cpu time spent up to now is 66.5 secs Computing kpt #: 21 total cpu time spent up to now is 67.8 secs Computing kpt #: 22 total cpu time spent up to now is 69.1 secs Computing kpt #: 23 total cpu time spent up to now is 70.4 secs Computing kpt #: 24 total cpu time spent up to now is 71.8 secs Computing kpt #: 25 total cpu time spent up to now is 73.1 secs Computing kpt #: 26 total cpu time spent up to now is 74.4 secs Computing kpt #: 27 total cpu time spent up to now is 75.7 secs Computing kpt #: 28 total cpu time spent up to now is 77.0 secs Computing kpt #: 29 total cpu time spent up to now is 78.3 secs Computing kpt #: 30 total cpu time spent up to now is 79.7 secs Computing kpt #: 31 total cpu time spent up to now is 81.1 secs Computing kpt #: 32 total cpu time spent up to now is 82.5 secs Computing kpt #: 33 total cpu time spent up to now is 83.9 secs Computing kpt #: 34 total cpu time spent up to now is 85.2 secs Computing kpt #: 35 total cpu time spent up to now is 86.6 secs Computing kpt #: 36 total cpu time spent up to now is 87.9 secs Computing kpt #: 37 total cpu time spent up to now is 89.2 secs Computing kpt #: 38 total cpu time spent up to now is 90.5 secs Computing kpt #: 39 total cpu time spent up to now is 91.8 secs Computing kpt #: 40 total cpu time spent up to now is 93.1 secs Computing kpt #: 41 total cpu time spent up to now is 94.5 secs Computing kpt #: 42 total cpu time spent up to now is 95.8 secs Computing kpt #: 43 total cpu time spent up to now is 97.3 secs Computing kpt #: 44 total cpu time spent up to now is 98.7 secs Computing kpt #: 45 total cpu time spent up to now is 100.0 secs Computing kpt #: 46 total cpu time spent up to now is 101.5 secs Computing kpt #: 47 total cpu time spent up to now is 102.8 secs Computing kpt #: 48 total cpu time spent up to now is 104.6 secs Computing kpt #: 49 total cpu time spent up to now is 105.9 secs Computing kpt #: 50 total cpu time spent up to now is 107.2 secs Computing kpt #: 51 total cpu time spent up to now is 108.5 secs Computing kpt #: 52 total cpu time spent up to now is 109.7 secs Computing kpt #: 53 total cpu time spent up to now is 110.9 secs Computing kpt #: 54 total cpu time spent up to now is 112.2 secs Computing kpt #: 55 total cpu time spent up to now is 113.4 secs Computing kpt #: 56 total cpu time spent up to now is 114.6 secs Computing kpt #: 57 total cpu time spent up to now is 115.8 secs Computing kpt #: 58 total cpu time spent up to now is 117.0 secs Computing kpt #: 59 total cpu time spent up to now is 118.2 secs Computing kpt #: 60 total cpu time spent up to now is 119.4 secs Computing kpt #: 61 total cpu time spent up to now is 120.6 secs Computing kpt #: 62 total cpu time spent up to now is 121.9 secs Computing kpt #: 63 total cpu time spent up to now is 123.1 secs Computing kpt #: 64 total cpu time spent up to now is 124.3 secs Computing kpt #: 65 total cpu time spent up to now is 125.6 secs Computing kpt #: 66 total cpu time spent up to now is 126.8 secs Computing kpt #: 67 total cpu time spent up to now is 128.1 secs Computing kpt #: 68 total cpu time spent up to now is 129.3 secs Computing kpt #: 69 total cpu time spent up to now is 130.6 secs Computing kpt #: 70 total cpu time spent up to now is 131.9 secs Computing kpt #: 71 total cpu time spent up to now is 133.2 secs Computing kpt #: 72 total cpu time spent up to now is 134.4 secs Computing kpt #: 73 total cpu time spent up to now is 135.7 secs Computing kpt #: 74 total cpu time spent up to now is 137.1 secs Computing kpt #: 75 total cpu time spent up to now is 138.5 secs Computing kpt #: 76 total cpu time spent up to now is 139.9 secs Computing kpt #: 77 total cpu time spent up to now is 141.2 secs Computing kpt #: 78 total cpu time spent up to now is 142.6 secs Computing kpt #: 79 total cpu time spent up to now is 144.0 secs Computing kpt #: 80 total cpu time spent up to now is 145.4 secs Computing kpt #: 81 total cpu time spent up to now is 146.8 secs Computing kpt #: 82 total cpu time spent up to now is 148.1 secs Computing kpt #: 83 total cpu time spent up to now is 149.5 secs Computing kpt #: 84 total cpu time spent up to now is 151.0 secs Computing kpt #: 85 total cpu time spent up to now is 152.4 secs Computing kpt #: 86 total cpu time spent up to now is 153.8 secs Computing kpt #: 87 total cpu time spent up to now is 155.3 secs Computing kpt #: 88 total cpu time spent up to now is 156.9 secs Computing kpt #: 89 total cpu time spent up to now is 158.3 secs Computing kpt #: 90 total cpu time spent up to now is 159.8 secs Computing kpt #: 91 total cpu time spent up to now is 161.2 secs Computing kpt #: 92 total cpu time spent up to now is 162.9 secs Computing kpt #: 93 total cpu time spent up to now is 164.6 secs Computing kpt #: 94 total cpu time spent up to now is 166.1 secs Computing kpt #: 95 total cpu time spent up to now is 167.6 secs Computing kpt #: 96 total cpu time spent up to now is 169.0 secs Computing kpt #: 97 total cpu time spent up to now is 170.4 secs Computing kpt #: 98 total cpu time spent up to now is 171.8 secs Computing kpt #: 99 total cpu time spent up to now is 173.2 secs Computing kpt #: 100 total cpu time spent up to now is 174.6 secs Computing kpt #: 101 total cpu time spent up to now is 175.9 secs Computing kpt #: 102 total cpu time spent up to now is 177.3 secs Computing kpt #: 103 total cpu time spent up to now is 178.6 secs Computing kpt #: 104 total cpu time spent up to now is 179.9 secs Computing kpt #: 105 total cpu time spent up to now is 181.2 secs Computing kpt #: 106 total cpu time spent up to now is 182.5 secs Computing kpt #: 107 total cpu time spent up to now is 183.7 secs Computing kpt #: 108 total cpu time spent up to now is 185.2 secs Computing kpt #: 109 total cpu time spent up to now is 186.5 secs Computing kpt #: 110 total cpu time spent up to now is 187.7 secs Computing kpt #: 111 total cpu time spent up to now is 189.1 secs Computing kpt #: 112 total cpu time spent up to now is 190.3 secs Computing kpt #: 113 total cpu time spent up to now is 191.5 secs Computing kpt #: 114 total cpu time spent up to now is 192.6 secs Computing kpt #: 115 total cpu time spent up to now is 193.8 secs Computing kpt #: 116 total cpu time spent up to now is 195.0 secs Computing kpt #: 117 total cpu time spent up to now is 196.1 secs Computing kpt #: 118 total cpu time spent up to now is 197.3 secs Computing kpt #: 119 total cpu time spent up to now is 198.5 secs Computing kpt #: 120 total cpu time spent up to now is 199.6 secs Computing kpt #: 121 total cpu time spent up to now is 200.7 secs Computing kpt #: 122 total cpu time spent up to now is 201.8 secs Computing kpt #: 123 total cpu time spent up to now is 203.0 secs Computing kpt #: 124 total cpu time spent up to now is 204.2 secs Computing kpt #: 125 total cpu time spent up to now is 205.3 secs Computing kpt #: 126 total cpu time spent up to now is 206.5 secs Computing kpt #: 127 total cpu time spent up to now is 207.7 secs Computing kpt #: 128 total cpu time spent up to now is 208.8 secs Computing kpt #: 129 total cpu time spent up to now is 210.0 secs Computing kpt #: 130 total cpu time spent up to now is 211.2 secs Computing kpt #: 131 total cpu time spent up to now is 212.4 secs Computing kpt #: 132 total cpu time spent up to now is 213.6 secs Computing kpt #: 133 total cpu time spent up to now is 214.8 secs Computing kpt #: 134 total cpu time spent up to now is 216.1 secs Computing kpt #: 135 total cpu time spent up to now is 217.3 secs Computing kpt #: 136 total cpu time spent up to now is 218.6 secs Computing kpt #: 137 total cpu time spent up to now is 219.8 secs Computing kpt #: 138 total cpu time spent up to now is 221.1 secs Computing kpt #: 139 total cpu time spent up to now is 222.4 secs Computing kpt #: 140 total cpu time spent up to now is 223.7 secs Computing kpt #: 141 total cpu time spent up to now is 224.9 secs Computing kpt #: 142 total cpu time spent up to now is 226.1 secs Computing kpt #: 143 total cpu time spent up to now is 227.3 secs Computing kpt #: 144 total cpu time spent up to now is 228.6 secs Computing kpt #: 145 total cpu time spent up to now is 229.9 secs Computing kpt #: 146 total cpu time spent up to now is 231.1 secs Computing kpt #: 147 total cpu time spent up to now is 232.3 secs Computing kpt #: 148 total cpu time spent up to now is 233.6 secs Computing kpt #: 149 total cpu time spent up to now is 234.9 secs Computing kpt #: 150 total cpu time spent up to now is 236.1 secs Computing kpt #: 151 total cpu time spent up to now is 237.4 secs Computing kpt #: 152 total cpu time spent up to now is 238.6 secs Computing kpt #: 153 total cpu time spent up to now is 239.8 secs Computing kpt #: 154 total cpu time spent up to now is 241.1 secs Computing kpt #: 155 total cpu time spent up to now is 242.3 secs Computing kpt #: 156 total cpu time spent up to now is 243.6 secs Computing kpt #: 157 total cpu time spent up to now is 244.9 secs Computing kpt #: 158 total cpu time spent up to now is 246.5 secs Computing kpt #: 159 total cpu time spent up to now is 248.0 secs Computing kpt #: 160 total cpu time spent up to now is 249.2 secs Computing kpt #: 161 total cpu time spent up to now is 250.5 secs Computing kpt #: 162 total cpu time spent up to now is 251.8 secs Computing kpt #: 163 total cpu time spent up to now is 253.1 secs Computing kpt #: 164 total cpu time spent up to now is 254.4 secs Computing kpt #: 165 total cpu time spent up to now is 255.7 secs Computing kpt #: 166 total cpu time spent up to now is 257.0 secs Computing kpt #: 167 total cpu time spent up to now is 258.3 secs Computing kpt #: 168 total cpu time spent up to now is 259.6 secs Computing kpt #: 169 total cpu time spent up to now is 260.9 secs Computing kpt #: 170 total cpu time spent up to now is 262.2 secs Computing kpt #: 171 total cpu time spent up to now is 263.5 secs Computing kpt #: 172 total cpu time spent up to now is 264.8 secs Computing kpt #: 173 total cpu time spent up to now is 266.1 secs Computing kpt #: 174 total cpu time spent up to now is 267.4 secs Computing kpt #: 175 total cpu time spent up to now is 268.6 secs Computing kpt #: 176 total cpu time spent up to now is 270.0 secs Computing kpt #: 177 total cpu time spent up to now is 271.3 secs Computing kpt #: 178 total cpu time spent up to now is 272.5 secs Computing kpt #: 179 total cpu time spent up to now is 273.8 secs Computing kpt #: 180 total cpu time spent up to now is 275.0 secs Computing kpt #: 181 total cpu time spent up to now is 276.3 secs Computing kpt #: 182 total cpu time spent up to now is 277.8 secs Computing kpt #: 183 total cpu time spent up to now is 279.4 secs Computing kpt #: 184 total cpu time spent up to now is 280.7 secs Computing kpt #: 185 total cpu time spent up to now is 282.0 secs Computing kpt #: 186 total cpu time spent up to now is 283.2 secs Computing kpt #: 187 total cpu time spent up to now is 284.4 secs Computing kpt #: 188 total cpu time spent up to now is 285.6 secs Computing kpt #: 189 total cpu time spent up to now is 286.8 secs Computing kpt #: 190 total cpu time spent up to now is 288.0 secs Computing kpt #: 191 total cpu time spent up to now is 289.2 secs Computing kpt #: 192 total cpu time spent up to now is 290.4 secs Computing kpt #: 193 total cpu time spent up to now is 291.6 secs Computing kpt #: 194 total cpu time spent up to now is 292.8 secs Computing kpt #: 195 total cpu time spent up to now is 294.0 secs Computing kpt #: 196 total cpu time spent up to now is 295.3 secs Computing kpt #: 197 total cpu time spent up to now is 296.5 secs Computing kpt #: 198 total cpu time spent up to now is 297.7 secs Computing kpt #: 199 total cpu time spent up to now is 298.9 secs Computing kpt #: 200 total cpu time spent up to now is 300.1 secs Computing kpt #: 201 total cpu time spent up to now is 301.3 secs Computing kpt #: 202 total cpu time spent up to now is 302.6 secs Computing kpt #: 203 total cpu time spent up to now is 303.8 secs Computing kpt #: 204 total cpu time spent up to now is 305.0 secs Computing kpt #: 205 total cpu time spent up to now is 306.2 secs Computing kpt #: 206 total cpu time spent up to now is 307.5 secs Computing kpt #: 207 total cpu time spent up to now is 308.7 secs Computing kpt #: 208 total cpu time spent up to now is 310.0 secs Computing kpt #: 209 total cpu time spent up to now is 311.4 secs Computing kpt #: 210 total cpu time spent up to now is 312.7 secs Computing kpt #: 211 total cpu time spent up to now is 313.9 secs Computing kpt #: 212 total cpu time spent up to now is 315.1 secs Computing kpt #: 213 total cpu time spent up to now is 316.3 secs Computing kpt #: 214 total cpu time spent up to now is 317.6 secs Computing kpt #: 215 total cpu time spent up to now is 318.9 secs Computing kpt #: 216 total cpu time spent up to now is 320.1 secs Computing kpt #: 217 total cpu time spent up to now is 321.4 secs Computing kpt #: 218 total cpu time spent up to now is 322.7 secs Computing kpt #: 219 total cpu time spent up to now is 323.9 secs Computing kpt #: 220 total cpu time spent up to now is 325.2 secs Computing kpt #: 221 total cpu time spent up to now is 326.4 secs Computing kpt #: 222 total cpu time spent up to now is 327.7 secs Computing kpt #: 223 total cpu time spent up to now is 329.1 secs Computing kpt #: 224 total cpu time spent up to now is 330.4 secs Computing kpt #: 225 total cpu time spent up to now is 331.7 secs Computing kpt #: 226 total cpu time spent up to now is 332.9 secs Computing kpt #: 227 total cpu time spent up to now is 334.3 secs Computing kpt #: 228 total cpu time spent up to now is 335.7 secs Computing kpt #: 229 total cpu time spent up to now is 337.0 secs Computing kpt #: 230 total cpu time spent up to now is 338.4 secs Computing kpt #: 231 total cpu time spent up to now is 339.8 secs Computing kpt #: 232 total cpu time spent up to now is 341.2 secs Computing kpt #: 233 total cpu time spent up to now is 342.6 secs Computing kpt #: 234 total cpu time spent up to now is 344.0 secs Computing kpt #: 235 total cpu time spent up to now is 345.4 secs Computing kpt #: 236 total cpu time spent up to now is 346.8 secs Computing kpt #: 237 total cpu time spent up to now is 348.2 secs Computing kpt #: 238 total cpu time spent up to now is 349.6 secs Computing kpt #: 239 total cpu time spent up to now is 351.1 secs Computing kpt #: 240 total cpu time spent up to now is 352.5 secs Computing kpt #: 241 total cpu time spent up to now is 354.0 secs Computing kpt #: 242 total cpu time spent up to now is 355.4 secs Computing kpt #: 243 total cpu time spent up to now is 356.8 secs Computing kpt #: 244 total cpu time spent up to now is 358.2 secs Computing kpt #: 245 total cpu time spent up to now is 359.5 secs Computing kpt #: 246 total cpu time spent up to now is 360.9 secs Computing kpt #: 247 total cpu time spent up to now is 362.2 secs Computing kpt #: 248 total cpu time spent up to now is 363.5 secs Computing kpt #: 249 total cpu time spent up to now is 364.9 secs Computing kpt #: 250 total cpu time spent up to now is 366.2 secs Computing kpt #: 251 total cpu time spent up to now is 367.5 secs Computing kpt #: 252 total cpu time spent up to now is 368.8 secs Computing kpt #: 253 total cpu time spent up to now is 370.0 secs Computing kpt #: 254 total cpu time spent up to now is 371.3 secs Computing kpt #: 255 total cpu time spent up to now is 372.6 secs Computing kpt #: 256 total cpu time spent up to now is 373.8 secs Computing kpt #: 257 total cpu time spent up to now is 375.0 secs Computing kpt #: 258 total cpu time spent up to now is 376.2 secs Computing kpt #: 259 total cpu time spent up to now is 377.5 secs Computing kpt #: 260 total cpu time spent up to now is 378.7 secs Computing kpt #: 261 total cpu time spent up to now is 379.9 secs Computing kpt #: 262 total cpu time spent up to now is 381.1 secs Computing kpt #: 263 total cpu time spent up to now is 382.3 secs Computing kpt #: 264 total cpu time spent up to now is 383.6 secs Computing kpt #: 265 total cpu time spent up to now is 384.8 secs Computing kpt #: 266 total cpu time spent up to now is 386.0 secs Computing kpt #: 267 total cpu time spent up to now is 387.2 secs Computing kpt #: 268 total cpu time spent up to now is 388.5 secs Computing kpt #: 269 total cpu time spent up to now is 389.8 secs Computing kpt #: 270 total cpu time spent up to now is 391.0 secs Computing kpt #: 271 total cpu time spent up to now is 392.2 secs Computing kpt #: 272 total cpu time spent up to now is 393.5 secs Computing kpt #: 273 total cpu time spent up to now is 394.7 secs Computing kpt #: 274 total cpu time spent up to now is 396.0 secs Computing kpt #: 275 total cpu time spent up to now is 397.3 secs Computing kpt #: 276 total cpu time spent up to now is 398.6 secs Computing kpt #: 277 total cpu time spent up to now is 400.0 secs Computing kpt #: 278 total cpu time spent up to now is 401.3 secs Computing kpt #: 279 total cpu time spent up to now is 402.6 secs Computing kpt #: 280 total cpu time spent up to now is 404.0 secs Computing kpt #: 281 total cpu time spent up to now is 405.4 secs Computing kpt #: 282 total cpu time spent up to now is 406.7 secs Computing kpt #: 283 total cpu time spent up to now is 408.1 secs Computing kpt #: 284 total cpu time spent up to now is 409.5 secs Computing kpt #: 285 total cpu time spent up to now is 410.8 secs Computing kpt #: 286 total cpu time spent up to now is 412.2 secs Computing kpt #: 287 total cpu time spent up to now is 413.7 secs Computing kpt #: 288 total cpu time spent up to now is 415.1 secs Computing kpt #: 289 total cpu time spent up to now is 416.6 secs Computing kpt #: 290 total cpu time spent up to now is 418.0 secs Computing kpt #: 291 total cpu time spent up to now is 419.4 secs Computing kpt #: 292 total cpu time spent up to now is 420.9 secs ethr = 2.94E-11, avg # of iterations = 37.4 total cpu time spent up to now is 421.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3233 PWs) bands (ev): -22.0828 -22.0828 -20.9614 -20.9614 -16.6998 -16.6998 -16.6793 -16.6793 -6.7976 -6.7976 -5.6856 -5.6856 -4.9446 -4.9446 -4.8140 -4.8140 -3.8775 -3.8775 -3.6984 -3.6984 -3.6727 -3.6727 0.3525 0.3525 0.3625 0.3625 1.2699 1.2699 1.2975 1.2975 2.4896 2.4896 3.0275 3.0275 9.1671 9.1671 10.8661 10.8661 10.8852 10.8852 11.3621 11.3621 k = 0.0139-0.0008-0.0008 ( 3227 PWs) bands (ev): -22.0827 -22.0827 -20.9615 -20.9615 -16.6999 -16.6998 -16.6793 -16.6793 -6.7999 -6.7964 -5.6885 -5.6829 -4.9462 -4.9436 -4.8141 -4.8141 -3.8817 -3.8734 -3.6992 -3.6962 -3.6720 -3.6719 0.3520 0.3524 0.3622 0.3622 1.2694 1.2700 1.2973 1.2974 2.4894 2.4895 3.0278 3.0286 9.1689 9.1690 10.8666 10.8671 10.8859 10.8860 11.3615 11.3620 k = 0.0278-0.0016-0.0015 ( 3215 PWs) bands (ev): -22.0824 -22.0824 -20.9616 -20.9616 -16.7000 -16.6999 -16.6795 -16.6795 -6.8031 -6.7963 -5.6914 -5.6805 -4.9484 -4.9432 -4.8144 -4.8144 -3.8858 -3.8691 -3.6986 -3.6931 -3.6697 -3.6691 0.3508 0.3515 0.3612 0.3613 1.2688 1.2700 1.2967 1.2969 2.4890 2.4893 3.0296 3.0312 9.1744 9.1745 10.8685 10.8696 10.8882 10.8883 11.3604 11.3614 k = 0.0417-0.0025-0.0023 ( 3209 PWs) bands (ev): -22.0820 -22.0820 -20.9619 -20.9619 -16.7002 -16.7001 -16.6796 -16.6796 -6.8073 -6.7972 -5.6944 -5.6782 -4.9513 -4.9432 -4.8149 -4.8149 -3.8898 -3.8649 -3.6968 -3.6896 -3.6658 -3.6639 0.3487 0.3500 0.3596 0.3599 1.2679 1.2697 1.2958 1.2960 2.4883 2.4888 3.0328 3.0352 9.1835 9.1837 10.8717 10.8734 10.8918 10.8920 11.3587 11.3602 k = 0.0556-0.0033-0.0031 ( 3203 PWs) bands (ev): -22.0814 -22.0813 -20.9622 -20.9622 -16.7005 -16.7004 -16.6799 -16.6799 -6.8125 -6.7992 -5.6973 -5.6763 -4.9548 -4.9438 -4.8155 -4.8155 -3.8937 -3.8606 -3.6941 -3.6864 -3.6600 -3.6557 0.3458 0.3476 0.3576 0.3580 1.2668 1.2691 1.2946 1.2949 2.4875 2.4880 3.0373 3.0405 9.1963 9.1965 10.8762 10.8785 10.8969 10.8972 11.3564 11.3583 k = 0.0694-0.0041-0.0039 ( 3201 PWs) bands (ev): -22.0806 -22.0805 -20.9627 -20.9627 -16.7009 -16.7008 -16.6802 -16.6802 -6.8185 -6.8022 -5.7001 -5.6748 -4.9590 -4.9447 -4.8164 -4.8163 -3.8973 -3.8563 -3.6910 -3.6834 -3.6521 -3.6448 0.3420 0.3443 0.3551 0.3557 1.2655 1.2685 1.2931 1.2934 2.4864 2.4871 3.0431 3.0471 9.2126 9.2128 10.8817 10.8846 10.9032 10.9037 11.3535 11.3558 k = 0.0833-0.0049-0.0046 ( 3202 PWs) bands (ev): -22.0796 -22.0796 -20.9632 -20.9632 -16.7015 -16.7013 -16.6806 -16.6805 -6.8253 -6.8062 -5.7028 -5.6737 -4.9637 -4.9460 -4.8174 -4.8173 -3.9007 -3.8519 -3.6876 -3.6807 -3.6419 -3.6313 0.3371 0.3399 0.3523 0.3531 1.2641 1.2676 1.2914 1.2918 2.4851 2.4859 3.0502 3.0548 9.2325 9.2327 10.8878 10.8914 10.9108 10.9115 11.3501 11.3528 k = 0.0972-0.0057-0.0054 ( 3203 PWs) bands (ev): -22.0785 -22.0785 -20.9638 -20.9638 -16.7021 -16.7019 -16.6809 -16.6809 -6.8328 -6.8113 -5.7054 -5.6730 -4.9691 -4.9477 -4.8185 -4.8183 -3.9037 -3.8474 -3.6842 -3.6778 -3.6294 -3.6157 0.3312 0.3345 0.3494 0.3503 1.2626 1.2667 1.2895 1.2900 2.4835 2.4845 3.0583 3.0636 9.2559 9.2561 10.8942 10.8984 10.9197 10.9206 11.3461 11.3490 k = 0.1111-0.0065-0.0062 ( 3207 PWs) bands (ev): -22.0772 -22.0772 -20.9646 -20.9645 -16.7029 -16.7026 -16.6813 -16.6813 -6.8411 -6.8173 -5.7078 -5.6728 -4.9749 -4.9496 -4.8197 -4.8194 -3.9064 -3.8428 -3.6808 -3.6749 -3.6149 -3.5984 0.3244 0.3281 0.3462 0.3473 1.2611 1.2658 1.2875 1.2881 2.4818 2.4829 3.0675 3.0734 9.2827 9.2828 10.9001 10.9048 10.9300 10.9310 11.3417 11.3447 k = 0.1250-0.0074-0.0070 ( 3202 PWs) bands (ev): -22.0758 -22.0758 -20.9654 -20.9653 -16.7038 -16.7035 -16.6817 -16.6816 -6.8499 -6.8242 -5.7099 -5.6730 -4.9812 -4.9518 -4.8211 -4.8205 -3.9086 -3.8381 -3.6772 -3.6718 -3.5986 -3.5795 0.3166 0.3207 0.3428 0.3439 1.2596 1.2648 1.2856 1.2862 2.4799 2.4810 3.0775 3.0840 9.3127 9.3128 10.9049 10.9100 10.9420 10.9430 11.3367 11.3398 k = 0.1389-0.0082-0.0077 ( 3197 PWs) bands (ev): -22.0743 -22.0742 -20.9662 -20.9662 -16.7048 -16.7045 -16.6820 -16.6820 -6.8592 -6.8318 -5.7118 -5.6736 -4.9878 -4.9543 -4.8226 -4.8217 -3.9103 -3.8334 -3.6736 -3.6685 -3.5807 -3.5593 0.3080 0.3123 0.3392 0.3404 1.2582 1.2637 1.2838 1.2843 2.4777 2.4790 3.0883 3.0953 9.3460 9.3460 10.9079 10.9132 10.9556 10.9565 11.3313 11.3343 k = 0.1528-0.0090-0.0085 ( 3200 PWs) bands (ev): -22.0726 -22.0725 -20.9672 -20.9671 -16.7060 -16.7057 -16.6823 -16.6823 -6.8689 -6.8403 -5.7135 -5.6746 -4.9946 -4.9570 -4.8241 -4.8230 -3.9115 -3.8288 -3.6699 -3.6650 -3.5614 -3.5380 0.2985 0.3031 0.3354 0.3366 1.2569 1.2626 1.2823 1.2826 2.4754 2.4768 3.0997 3.1072 9.3822 9.3823 10.9085 10.9138 10.9707 10.9714 11.3254 11.3283 k = 0.1667-0.0098-0.0093 ( 3198 PWs) bands (ev): -22.0708 -22.0708 -20.9682 -20.9681 -16.7073 -16.7070 -16.6826 -16.6825 -6.8791 -6.8494 -5.7150 -5.6760 -5.0016 -4.9599 -4.8258 -4.8243 -3.9122 -3.8241 -3.6660 -3.6613 -3.5409 -3.5159 0.2882 0.2931 0.3314 0.3326 1.2555 1.2613 1.2812 1.2812 2.4729 2.4744 3.1116 3.1195 9.4213 9.4215 10.9063 10.9114 10.9873 10.9878 11.3190 11.3217 k = 0.1806-0.0106-0.0101 ( 3198 PWs) bands (ev): -22.0690 -22.0689 -20.9692 -20.9692 -16.7087 -16.7084 -16.6828 -16.6828 -6.8894 -6.8590 -5.7162 -5.6778 -5.0087 -4.9630 -4.8275 -4.8256 -3.9124 -3.8196 -3.6621 -3.6574 -3.5195 -3.4931 0.2772 0.2823 0.3273 0.3285 1.2542 1.2597 1.2803 1.2808 2.4703 2.4718 3.1240 3.1321 9.4631 9.4635 10.9008 10.9057 11.0053 11.0055 11.3122 11.3146 k = 0.1944-0.0114-0.0108 ( 3191 PWs) bands (ev): -22.0670 -22.0669 -20.9703 -20.9703 -16.7103 -16.7099 -16.6830 -16.6829 -6.9000 -6.8692 -5.7172 -5.6798 -5.0158 -4.9663 -4.8293 -4.8269 -3.9119 -3.8153 -3.6580 -3.6534 -3.4972 -3.4698 0.2656 0.2708 0.3229 0.3242 1.2527 1.2578 1.2799 1.2811 2.4675 2.4690 3.1366 3.1450 9.5073 9.5081 10.8921 10.8963 11.0244 11.0245 11.3048 11.3069 k = 0.2083-0.0123-0.0116 ( 3197 PWs) bands (ev): -22.0650 -22.0649 -20.9715 -20.9715 -16.7119 -16.7115 -16.6831 -16.6830 -6.9107 -6.8797 -5.7180 -5.6821 -5.0227 -4.9698 -4.8312 -4.8283 -3.9110 -3.8112 -3.6538 -3.6493 -3.4744 -3.4463 0.2534 0.2587 0.3185 0.3197 1.2510 1.2556 1.2802 1.2821 2.4645 2.4661 3.1493 3.1579 9.5538 9.5549 10.8800 10.8835 11.0445 11.0446 11.2968 11.2987 k = 0.2222-0.0131-0.0124 ( 3201 PWs) bands (ev): -22.0629 -22.0628 -20.9727 -20.9726 -16.7136 -16.7133 -16.6832 -16.6831 -6.9215 -6.8906 -5.7187 -5.6846 -5.0295 -4.9735 -4.8331 -4.8297 -3.9094 -3.8073 -3.6495 -3.6450 -3.4512 -3.4225 0.2408 0.2462 0.3140 0.3152 1.2492 1.2532 1.2812 1.2838 2.4615 2.4631 3.1621 3.1709 9.6023 9.6039 10.8648 10.8673 11.0655 11.0658 11.2881 11.2900 k = 0.2361-0.0139-0.0132 ( 3199 PWs) bands (ev): -22.0608 -22.0607 -20.9739 -20.9739 -16.7154 -16.7151 -16.6832 -16.6832 -6.9322 -6.9017 -5.7192 -5.6872 -5.0359 -4.9774 -4.8351 -4.8312 -3.9074 -3.8037 -3.6452 -3.6408 -3.4277 -3.3989 0.2279 0.2333 0.3094 0.3106 1.2471 1.2506 1.2830 1.2863 2.4584 2.4600 3.1749 3.1837 9.6525 9.6545 10.8469 10.8482 11.0875 11.0879 11.2788 11.2806 k = 0.2500-0.0147-0.0139 ( 3197 PWs) bands (ev): -22.0586 -22.0586 -20.9751 -20.9751 -16.7173 -16.7169 -16.6832 -16.6831 -6.9428 -6.9128 -5.7196 -5.6900 -5.0421 -4.9814 -4.8371 -4.8327 -3.9048 -3.8004 -3.6409 -3.6365 -3.4042 -3.3754 0.2147 0.2201 0.3048 0.3060 1.2449 1.2479 1.2855 1.2893 2.4552 2.4569 3.1875 3.1963 9.7039 9.7066 10.8268 10.8270 11.1101 11.1107 11.2687 11.2707 k = 0.2639-0.0155-0.0147 ( 3190 PWs) bands (ev): -22.0565 -22.0564 -20.9764 -20.9763 -16.7191 -16.7188 -16.6832 -16.6831 -6.9532 -6.9240 -5.7199 -5.6928 -5.0478 -4.9855 -4.8391 -4.8343 -3.9017 -3.7975 -3.6365 -3.6322 -3.3808 -3.3524 0.2014 0.2067 0.3002 0.3013 1.2425 1.2451 1.2886 1.2928 2.4520 2.4536 3.1999 3.2087 9.7562 9.7597 10.8037 10.8057 11.1334 11.1340 11.2580 11.2603 k = 0.2778-0.0164-0.0155 ( 3190 PWs) bands (ev): -22.0544 -22.0543 -20.9776 -20.9776 -16.7210 -16.7207 -16.6831 -16.6831 -6.9634 -6.9351 -5.7201 -5.6955 -5.0530 -4.9898 -4.8410 -4.8359 -3.8981 -3.7950 -3.6322 -3.6279 -3.3577 -3.3298 0.1881 0.1934 0.2956 0.2967 1.2401 1.2424 1.2923 1.2967 2.4487 2.4503 3.2120 3.2207 9.8088 9.8132 10.7798 10.7838 11.1572 11.1578 11.2466 11.2494 k = 0.2917-0.0172-0.0162 ( 3186 PWs) bands (ev): -22.0522 -22.0522 -20.9788 -20.9788 -16.7229 -16.7225 -16.6830 -16.6830 -6.9732 -6.9461 -5.7203 -5.6983 -5.0578 -4.9942 -4.8430 -4.8377 -3.8942 -3.7929 -3.6280 -3.6238 -3.3350 -3.3079 0.1749 0.1801 0.2911 0.2922 1.2376 1.2396 1.2964 1.3010 2.4455 2.4471 3.2238 3.2322 9.8611 9.8667 10.7559 10.7622 11.1810 11.1813 11.2348 11.2385 k = 0.3056-0.0180-0.0170 ( 3189 PWs) bands (ev): -22.0502 -22.0501 -20.9800 -20.9800 -16.7247 -16.7244 -16.6829 -16.6829 -6.9827 -6.9568 -5.7204 -5.7009 -5.0620 -4.9987 -4.8449 -4.8394 -3.8898 -3.7912 -3.6238 -3.6197 -3.3130 -3.2868 0.1620 0.1670 0.2867 0.2878 1.2352 1.2370 1.3009 1.3056 2.4422 2.4438 3.2351 3.2433 9.9124 9.9193 10.7331 10.7419 11.2021 11.2030 11.2245 11.2300 k = 0.3194-0.0188-0.0178 ( 3191 PWs) bands (ev): -22.0482 -22.0481 -20.9812 -20.9812 -16.7265 -16.7262 -16.6828 -16.6828 -6.9917 -6.9672 -5.7205 -5.7035 -5.0657 -5.0033 -4.8468 -4.8412 -3.8851 -3.7900 -3.6197 -3.6158 -3.2917 -3.2666 0.1494 0.1542 0.2825 0.2835 1.2329 1.2344 1.3056 1.3103 2.4391 2.4406 3.2459 3.2538 9.9617 9.9702 10.7123 10.7240 11.2042 11.2052 11.2343 11.2387 k = 0.3333-0.0196-0.0186 ( 3191 PWs) bands (ev): -22.0462 -22.0462 -20.9823 -20.9823 -16.7283 -16.7279 -16.6827 -16.6827 -7.0002 -6.9772 -5.7206 -5.7059 -5.0687 -5.0080 -4.8486 -4.8431 -3.8801 -3.7892 -3.6158 -3.6120 -3.2712 -3.2475 0.1373 0.1418 0.2784 0.2793 1.2306 1.2320 1.3105 1.3151 2.4360 2.4375 3.2561 3.2637 10.0082 10.0184 10.6949 10.7096 11.1912 11.1942 11.2576 11.2609 k = 0.3472-0.0204-0.0193 ( 3189 PWs) bands (ev): -22.0444 -22.0443 -20.9834 -20.9834 -16.7299 -16.7296 -16.6826 -16.6826 -7.0081 -6.9868 -5.7206 -5.7082 -5.0711 -5.0127 -4.8503 -4.8449 -3.8748 -3.7889 -3.6120 -3.6085 -3.2518 -3.2296 0.1257 0.1300 0.2745 0.2754 1.2284 1.2297 1.3155 1.3199 2.4331 2.4345 3.2658 3.2729 10.0505 10.0625 10.6822 10.6999 11.1764 11.1806 11.2818 11.2849 k = 0.3611-0.0213-0.0201 ( 3183 PWs) bands (ev): -22.0426 -22.0426 -20.9844 -20.9844 -16.7315 -16.7312 -16.6825 -16.6825 -7.0155 -6.9958 -5.7207 -5.7103 -5.0730 -5.0174 -4.8519 -4.8467 -3.8694 -3.7891 -3.6084 -3.6051 -3.2336 -3.2129 0.1148 0.1188 0.2709 0.2717 1.2264 1.2275 1.3204 1.3246 2.4303 2.4316 3.2748 3.2815 10.0877 10.1014 10.6756 10.6963 11.1607 11.1659 11.3059 11.3090 k = 0.3750-0.0221-0.0209 ( 3184 PWs) bands (ev): -22.0410 -22.0409 -20.9854 -20.9853 -16.7329 -16.7327 -16.6824 -16.6824 -7.0221 -7.0043 -5.7208 -5.7121 -5.0742 -5.0222 -4.8534 -4.8485 -3.8638 -3.7897 -3.6051 -3.6021 -3.2166 -3.1977 0.1046 0.1083 0.2675 0.2683 1.2246 1.2255 1.3252 1.3291 2.4277 2.4289 3.2832 3.2893 10.1188 10.1337 10.6762 10.6995 11.1440 11.1502 11.3296 11.3326 k = 0.3889-0.0229-0.0217 ( 3180 PWs) bands (ev): -22.0395 -22.0394 -20.9862 -20.9862 -16.7342 -16.7340 -16.6823 -16.6822 -7.0281 -7.0121 -5.7209 -5.7138 -5.0748 -5.0270 -4.8548 -4.8502 -3.8581 -3.7908 -3.6020 -3.5992 -3.2010 -3.1839 0.0953 0.0987 0.2644 0.2651 1.2229 1.2237 1.3298 1.3334 2.4253 2.4264 3.2908 3.2963 10.1432 10.1587 10.6848 10.7100 11.1262 11.1336 11.3526 11.3557 k = 0.4028-0.0237-0.0224 ( 3182 PWs) bands (ev): -22.0381 -22.0381 -20.9870 -20.9870 -16.7355 -16.7353 -16.6822 -16.6821 -7.0333 -7.0192 -5.7210 -5.7154 -5.0749 -5.0317 -4.8559 -4.8518 -3.8524 -3.7924 -3.5992 -3.5967 -3.1868 -3.1716 0.0870 0.0899 0.2616 0.2622 1.2214 1.2221 1.3340 1.3373 2.4231 2.4241 3.2976 3.3026 10.1610 10.1763 10.7014 10.7277 11.1073 11.1159 11.3747 11.3778 k = 0.4167-0.0245-0.0232 ( 3177 PWs) bands (ev): -22.0369 -22.0369 -20.9877 -20.9877 -16.7365 -16.7363 -16.6821 -16.6821 -7.0378 -7.0256 -5.7211 -5.7167 -5.0744 -5.0364 -4.8570 -4.8533 -3.8467 -3.7944 -3.5967 -3.5946 -3.1742 -3.1610 0.0796 0.0822 0.2592 0.2597 1.2200 1.2206 1.3379 1.3408 2.4212 2.4221 3.3037 3.3080 10.1731 10.1874 10.7250 10.7514 11.0871 11.0969 11.3955 11.3986 k = 0.4306-0.0254-0.0240 ( 3179 PWs) bands (ev): -22.0359 -22.0359 -20.9883 -20.9883 -16.7374 -16.7373 -16.6820 -16.6820 -7.0415 -7.0313 -5.7212 -5.7178 -5.0733 -5.0409 -4.8578 -4.8547 -3.8410 -3.7969 -3.5945 -3.5927 -3.1632 -3.1522 0.0733 0.0755 0.2571 0.2575 1.2189 1.2194 1.3414 1.3438 2.4196 2.4203 3.3089 3.3126 10.1807 10.1933 10.7540 10.7799 11.0654 11.0765 11.4149 11.4179 k = 0.4444-0.0262-0.0248 ( 3177 PWs) bands (ev): -22.0351 -22.0350 -20.9888 -20.9888 -16.7382 -16.7381 -16.6819 -16.6819 -7.0443 -7.0361 -5.7212 -5.7187 -5.0717 -5.0454 -4.8584 -4.8559 -3.8355 -3.7998 -3.5927 -3.5912 -3.1539 -3.1450 0.0681 0.0699 0.2554 0.2557 1.2180 1.2184 1.3444 1.3463 2.4182 2.4188 3.3133 3.3163 10.1851 10.1955 10.7866 10.8114 11.0421 11.0545 11.4323 11.4351 k = 0.4583-0.0270-0.0255 ( 3175 PWs) bands (ev): -22.0344 -22.0344 -20.9892 -20.9892 -16.7388 -16.7387 -16.6819 -16.6819 -7.0463 -7.0402 -5.7212 -5.7195 -5.0697 -5.0497 -4.8589 -4.8570 -3.8301 -3.8031 -3.5912 -3.5901 -3.1464 -3.1397 0.0641 0.0654 0.2540 0.2543 1.2173 1.2176 1.3468 1.3483 2.4171 2.4176 3.3168 3.3191 10.1875 10.1954 10.8210 10.8444 11.0170 11.0308 11.4472 11.4496 k = 0.4722-0.0278-0.0263 ( 3171 PWs) bands (ev): -22.0339 -22.0339 -20.9895 -20.9895 -16.7392 -16.7391 -16.6818 -16.6818 -7.0475 -7.0434 -5.7212 -5.7201 -5.0672 -5.0537 -4.8591 -4.8578 -3.8249 -3.8068 -3.5901 -3.5893 -3.1407 -3.1361 0.0612 0.0621 0.2531 0.2532 1.2168 1.2170 1.3486 1.3496 2.4164 2.4167 3.3195 3.3210 10.1889 10.1942 10.8557 10.8772 10.9903 11.0053 11.4589 11.4607 k = 0.4861-0.0286-0.0271 ( 3162 PWs) bands (ev): -22.0336 -22.0336 -20.9897 -20.9897 -16.7394 -16.7394 -16.6818 -16.6818 -7.0478 -7.0457 -5.7211 -5.7205 -5.0643 -5.0576 -4.8591 -4.8584 -3.8199 -3.8108 -3.5893 -3.5889 -3.1367 -3.1345 0.0596 0.0601 0.2525 0.2526 1.2165 1.2166 1.3499 1.3504 2.4160 2.4161 3.3212 3.3220 10.1900 10.1927 10.8891 10.9073 10.9637 10.9786 11.4666 11.4676 k = 0.5000-0.0294-0.0279 ( 3158 PWs) bands (ev): -22.0335 -22.0335 -20.9897 -20.9897 -16.7395 -16.7395 -16.6818 -16.6818 -7.0472 -7.0472 -5.7208 -5.7208 -5.0611 -5.0611 -4.8589 -4.8589 -3.8152 -3.8152 -3.5889 -3.5889 -3.1347 -3.1347 0.0592 0.0592 0.2523 0.2523 1.2164 1.2164 1.3504 1.3504 2.4159 2.4159 3.3221 3.3221 10.1912 10.1912 10.9160 10.9160 10.9552 10.9552 11.4697 11.4697 k = 0.5000-0.0294-0.0279 ( 3158 PWs) bands (ev): -22.0335 -22.0335 -20.9897 -20.9897 -16.7395 -16.7395 -16.6818 -16.6818 -7.0472 -7.0472 -5.7208 -5.7208 -5.0611 -5.0611 -4.8589 -4.8589 -3.8152 -3.8152 -3.5889 -3.5889 -3.1347 -3.1347 0.0592 0.0592 0.2523 0.2523 1.2164 1.2164 1.3504 1.3504 2.4159 2.4159 3.3221 3.3221 10.1912 10.1912 10.9160 10.9160 10.9552 10.9552 11.4697 11.4697 k = 0.5000-0.0199-0.0379 ( 3160 PWs) bands (ev): -22.0334 -22.0334 -20.9897 -20.9897 -16.7395 -16.7395 -16.6819 -16.6819 -7.0471 -7.0468 -5.7245 -5.7178 -5.0686 -5.0541 -4.8644 -4.8536 -3.8195 -3.8118 -3.5899 -3.5862 -3.1349 -3.1343 0.0582 0.0589 0.2515 0.2520 1.2164 1.2177 1.3504 1.3517 2.4161 2.4163 3.3223 3.3231 10.1906 10.1917 10.9153 10.9165 10.9535 10.9548 11.4654 11.4663 k = 0.5000-0.0104-0.0480 ( 3170 PWs) bands (ev): -22.0333 -22.0333 -20.9896 -20.9896 -16.7397 -16.7397 -16.6822 -16.6821 -7.0467 -7.0462 -5.7289 -5.7155 -5.0764 -5.0475 -4.8703 -4.8487 -3.8245 -3.8090 -3.5892 -3.5820 -3.1351 -3.1339 0.0559 0.0572 0.2495 0.2506 1.2176 1.2202 1.3517 1.3543 2.4169 2.4173 3.3238 3.3254 10.1899 10.1921 10.9143 10.9168 10.9500 10.9524 11.4540 11.4557 k = 0.5000-0.0008-0.0581 ( 3172 PWs) bands (ev): -22.0331 -22.0331 -20.9895 -20.9895 -16.7399 -16.7399 -16.6827 -16.6826 -7.0460 -7.0452 -5.7338 -5.7138 -5.0846 -5.0415 -4.8764 -4.8442 -3.8302 -3.8069 -3.5867 -3.5762 -3.1351 -3.1333 0.0522 0.0543 0.2465 0.2481 1.2201 1.2239 1.3543 1.3582 2.4183 2.4189 3.3266 3.3289 10.1890 10.1923 10.9125 10.9168 10.9454 10.9483 11.4361 11.4388 k = 0.5000 0.0087-0.0682 ( 3176 PWs) bands (ev): -22.0328 -22.0328 -20.9894 -20.9894 -16.7402 -16.7401 -16.6834 -16.6832 -7.0450 -7.0439 -5.7394 -5.7128 -5.0931 -5.0360 -4.8828 -4.8401 -3.8366 -3.8054 -3.5826 -3.5691 -3.1351 -3.1327 0.0473 0.0500 0.2424 0.2445 1.2237 1.2288 1.3581 1.3632 2.4204 2.4211 3.3306 3.3336 10.1878 10.1922 10.9092 10.9163 10.9406 10.9431 11.4132 11.4169 k = 0.5000 0.0182-0.0783 ( 3176 PWs) bands (ev): -22.0324 -22.0324 -20.9892 -20.9892 -16.7406 -16.7405 -16.6842 -16.6841 -7.0438 -7.0425 -5.7454 -5.7124 -5.1017 -5.0311 -4.8894 -4.8365 -3.8435 -3.8043 -3.5770 -3.5608 -3.1349 -3.1319 0.0413 0.0446 0.2375 0.2400 1.2285 1.2347 1.3631 1.3693 2.4230 2.4239 3.3358 3.3396 10.1863 10.1918 10.9038 10.9145 10.9367 10.9378 11.3866 11.3915 k = 0.5000 0.0278-0.0883 ( 3178 PWs) bands (ev): -22.0319 -22.0319 -20.9889 -20.9889 -16.7410 -16.7410 -16.6852 -16.6851 -7.0423 -7.0408 -5.7519 -5.7126 -5.1104 -5.0267 -4.8962 -4.8333 -3.8508 -3.8036 -3.5700 -3.5515 -3.1347 -3.1311 0.0342 0.0382 0.2317 0.2346 1.2344 1.2417 1.3690 1.3764 2.4262 2.4273 3.3421 3.3466 10.1843 10.1908 10.8958 10.9103 10.9336 10.9344 11.3576 11.3639 k = 0.5000 0.0373-0.0984 ( 3178 PWs) bands (ev): -22.0313 -22.0313 -20.9886 -20.9886 -16.7416 -16.7415 -16.6864 -16.6862 -7.0407 -7.0391 -5.7588 -5.7134 -5.1190 -5.0229 -4.9032 -4.8307 -3.8584 -3.8031 -3.5618 -3.5412 -3.1343 -3.1301 0.0263 0.0308 0.2252 0.2284 1.2413 1.2497 1.3758 1.3842 2.4300 2.4312 3.3496 3.3548 10.1817 10.1892 10.8854 10.9030 10.9315 10.9335 11.3276 11.3355 k = 0.5000 0.0468-0.1085 ( 3178 PWs) bands (ev): -22.0307 -22.0307 -20.9883 -20.9883 -16.7422 -16.7421 -16.6878 -16.6876 -7.0391 -7.0374 -5.7659 -5.7148 -5.1275 -5.0196 -4.9104 -4.8287 -3.8660 -3.8027 -3.5525 -3.5302 -3.1338 -3.1290 0.0176 0.0227 0.2181 0.2216 1.2491 1.2585 1.3834 1.3928 2.4343 2.4357 3.3582 3.3640 10.1783 10.1867 10.8730 10.8932 10.9310 10.9337 11.2976 11.3073 k = 0.5000 0.0564-0.1186 ( 3182 PWs) bands (ev): -22.0300 -22.0299 -20.9880 -20.9879 -16.7428 -16.7427 -16.6893 -16.6890 -7.0376 -7.0358 -5.7733 -5.7167 -5.1358 -5.0169 -4.9177 -4.8273 -3.8737 -3.8024 -3.5423 -3.5185 -3.1332 -3.1279 0.0083 0.0139 0.2105 0.2143 1.2578 1.2680 1.3916 1.4019 2.4392 2.4408 3.3678 3.3742 10.1740 10.1832 10.8586 10.8810 10.9313 10.9346 11.2689 11.2806 k = 0.5000 0.0659-0.1287 ( 3186 PWs) bands (ev): -22.0292 -22.0291 -20.9876 -20.9875 -16.7436 -16.7434 -16.6910 -16.6907 -7.0362 -7.0345 -5.7807 -5.7190 -5.1436 -5.0148 -4.9252 -4.8267 -3.8810 -3.8021 -3.5313 -3.5063 -3.1325 -3.1267 -0.0014 0.0047 0.2024 0.2065 1.2672 1.2782 1.4003 1.4114 2.4446 2.4463 3.3783 3.3853 10.1687 10.1787 10.8419 10.8664 10.9322 10.9363 11.2426 11.2562 k = 0.5000 0.0754-0.1387 ( 3184 PWs) bands (ev): -22.0283 -22.0283 -20.9871 -20.9871 -16.7444 -16.7442 -16.6927 -16.6924 -7.0350 -7.0334 -5.7881 -5.7217 -5.1510 -5.0132 -4.9329 -4.8267 -3.8880 -3.8018 -3.5198 -3.4936 -3.1317 -3.1253 -0.0113 -0.0048 0.1941 0.1984 1.2774 1.2890 1.4093 1.4212 2.4505 2.4523 3.3897 3.3973 10.1624 10.1731 10.8226 10.8489 10.9336 10.9386 11.2197 11.2351 k = 0.5000 0.0850-0.1488 ( 3182 PWs) bands (ev): -22.0274 -22.0273 -20.9866 -20.9866 -16.7452 -16.7451 -16.6946 -16.6943 -7.0343 -7.0328 -5.7954 -5.7248 -5.1577 -5.0122 -4.9406 -4.8276 -3.8944 -3.8014 -3.5077 -3.4805 -3.1308 -3.1239 -0.0213 -0.0144 0.1856 0.1900 1.2880 1.3003 1.4186 1.4312 2.4569 2.4589 3.4018 3.4100 10.1550 10.1664 10.8002 10.8280 10.9356 10.9415 11.2012 11.2180 k = 0.5000 0.0945-0.1589 ( 3180 PWs) bands (ev): -22.0264 -22.0263 -20.9861 -20.9861 -16.7461 -16.7459 -16.6967 -16.6963 -7.0341 -7.0327 -5.8025 -5.7281 -5.1637 -5.0118 -4.9484 -4.8293 -3.9001 -3.8008 -3.4953 -3.4672 -3.1298 -3.1225 -0.0311 -0.0238 0.1769 0.1814 1.2992 1.3119 1.4281 1.4413 2.4637 2.4658 3.4147 3.4233 10.1466 10.1585 10.7745 10.8034 10.9378 10.9447 11.1875 11.2054 k = 0.5000 0.1041-0.1690 ( 3178 PWs) bands (ev): -22.0253 -22.0252 -20.9856 -20.9856 -16.7470 -16.7469 -16.6988 -16.6985 -7.0345 -7.0332 -5.8092 -5.7318 -5.1689 -5.0119 -4.9562 -4.8318 -3.9050 -3.8002 -3.4825 -3.4537 -3.1287 -3.1209 -0.0406 -0.0331 0.1681 0.1727 1.3108 1.3237 1.4375 1.4513 2.4710 2.4732 3.4282 3.4373 10.1372 10.1495 10.7456 10.7751 10.9402 10.9481 11.1789 11.1974 k = 0.5000 0.1136-0.1791 ( 3182 PWs) bands (ev): -22.0242 -22.0241 -20.9850 -20.9850 -16.7480 -16.7479 -16.7010 -16.7007 -7.0356 -7.0345 -5.8156 -5.7356 -5.1732 -5.0127 -4.9639 -4.8352 -3.9088 -3.7994 -3.4695 -3.4401 -3.1275 -3.1194 -0.0497 -0.0419 0.1592 0.1639 1.3227 1.3358 1.4469 1.4612 2.4787 2.4810 3.4422 3.4517 10.1268 10.1395 10.7137 10.7434 10.9424 10.9513 11.1754 11.1940 k = 0.5000 0.1231-0.1891 ( 3182 PWs) bands (ev): -22.0230 -22.0230 -20.9844 -20.9844 -16.7490 -16.7489 -16.7033 -16.7029 -7.0375 -7.0366 -5.8215 -5.7397 -5.1765 -5.0142 -4.9715 -4.8396 -3.9116 -3.7985 -3.4563 -3.4264 -3.1262 -3.1177 -0.0582 -0.0502 0.1504 0.1551 1.3349 1.3479 1.4562 1.4708 2.4868 2.4892 3.4567 3.4665 10.1156 10.1287 10.6792 10.7087 10.9439 10.9539 11.1767 11.1951 k = 0.5000 0.1327-0.1992 ( 3190 PWs) bands (ev): -22.0218 -22.0218 -20.9838 -20.9838 -16.7501 -16.7499 -16.7056 -16.7053 -7.0404 -7.0396 -5.8268 -5.7439 -5.1787 -5.0165 -4.9787 -4.8448 -3.9131 -3.7975 -3.4430 -3.4127 -3.1249 -3.1161 -0.0661 -0.0578 0.1416 0.1463 1.3471 1.3601 1.4652 1.4803 2.4952 2.4978 3.4714 3.4817 10.1037 10.1170 10.6425 10.6716 10.9443 10.9553 11.1824 11.2005 k = 0.5000 0.1422-0.2093 ( 3190 PWs) bands (ev): -22.0206 -22.0205 -20.9832 -20.9831 -16.7511 -16.7510 -16.7080 -16.7077 -7.0443 -7.0436 -5.8316 -5.7482 -5.1799 -5.0198 -4.9854 -4.8509 -3.9134 -3.7963 -3.4295 -3.3990 -3.1235 -3.1143 -0.0731 -0.0646 0.1329 0.1375 1.3595 1.3722 1.4740 1.4894 2.5040 2.5066 3.4865 3.4971 10.0912 10.1047 10.6041 10.6327 10.9432 10.9551 11.1922 11.2099 k = 0.5000 0.1517-0.2194 ( 3188 PWs) bands (ev): -22.0193 -22.0192 -20.9825 -20.9825 -16.7522 -16.7520 -16.7105 -16.7101 -7.0494 -7.0485 -5.8358 -5.7525 -5.1800 -5.0242 -4.9915 -4.8578 -3.9124 -3.7950 -3.4158 -3.3854 -3.1222 -3.1125 -0.0792 -0.0705 0.1242 0.1288 1.3719 1.3842 1.4825 1.4981 2.5132 2.5158 3.5018 3.5126 10.0781 10.0918 10.5645 10.5925 10.9401 10.9529 11.2056 11.2230 k = 0.5000 0.1613-0.2295 ( 3192 PWs) bands (ev): -22.0180 -22.0179 -20.9818 -20.9818 -16.7533 -16.7531 -16.7129 -16.7126 -7.0555 -7.0544 -5.8394 -5.7569 -5.1790 -5.0296 -4.9967 -4.8655 -3.9101 -3.7936 -3.4019 -3.3718 -3.1209 -3.1107 -0.0844 -0.0756 0.1157 0.1202 1.3843 1.3960 1.4907 1.5065 2.5225 2.5252 3.5171 3.5282 10.0646 10.0785 10.5240 10.5514 10.9348 10.9483 11.2221 11.2394 k = 0.5000 0.1708-0.2395 ( 3192 PWs) bands (ev): -22.0166 -22.0166 -20.9811 -20.9811 -16.7544 -16.7542 -16.7154 -16.7151 -7.0628 -7.0615 -5.8424 -5.7614 -5.1771 -5.0360 -5.0012 -4.8739 -3.9064 -3.7919 -3.3879 -3.3583 -3.1196 -3.1087 -0.0887 -0.0796 0.1073 0.1117 1.3965 1.4076 1.4985 1.5145 2.5322 2.5349 3.5324 3.5438 10.0507 10.0649 10.4829 10.5097 10.9270 10.9410 11.2415 11.2587 k = 0.5000 0.1803-0.2496 ( 3198 PWs) bands (ev): -22.0153 -22.0152 -20.9804 -20.9804 -16.7555 -16.7553 -16.7179 -16.7176 -7.0711 -7.0696 -5.8450 -5.7658 -5.1743 -5.0432 -5.0051 -4.8830 -3.9014 -3.7901 -3.3737 -3.3448 -3.1184 -3.1066 -0.0920 -0.0827 0.0990 0.1033 1.4087 1.4189 1.5060 1.5221 2.5420 2.5448 3.5477 3.5592 10.0366 10.0509 10.4416 10.4676 10.9164 10.9308 11.2632 11.2805 k = 0.5000 0.1899-0.2597 ( 3200 PWs) bands (ev): -22.0139 -22.0139 -20.9797 -20.9797 -16.7566 -16.7564 -16.7204 -16.7200 -7.0805 -7.0787 -5.8471 -5.7702 -5.1707 -5.0508 -5.0087 -4.8925 -3.8952 -3.7880 -3.3593 -3.3315 -3.1174 -3.1044 -0.0944 -0.0848 0.0909 0.0951 1.4206 1.4299 1.5132 1.5293 2.5521 2.5549 3.5629 3.5745 10.0223 10.0368 10.4002 10.4256 10.9029 10.9177 11.2871 11.3044 k = 0.5000 0.1994-0.2698 ( 3192 PWs) bands (ev): -22.0125 -22.0125 -20.9790 -20.9790 -16.7577 -16.7575 -16.7228 -16.7225 -7.0910 -7.0889 -5.8489 -5.7745 -5.1666 -5.0586 -5.0121 -4.9023 -3.8877 -3.7856 -3.3447 -3.3181 -3.1164 -3.1020 -0.0959 -0.0860 0.0829 0.0870 1.4323 1.4406 1.5200 1.5361 2.5623 2.5651 3.5778 3.5896 10.0078 10.0225 10.3589 10.3837 10.8865 10.9014 11.3127 11.3302 k = 0.5000 0.2089-0.2799 ( 3198 PWs) bands (ev): -22.0112 -22.0111 -20.9783 -20.9783 -16.7588 -16.7586 -16.7252 -16.7249 -7.1023 -7.1000 -5.8504 -5.7787 -5.1623 -5.0663 -5.0153 -4.9124 -3.8792 -3.7828 -3.3300 -3.3047 -3.1156 -3.0994 -0.0965 -0.0863 0.0750 0.0790 1.4438 1.4509 1.5265 1.5425 2.5726 2.5754 3.5925 3.6045 9.9931 10.0080 10.3179 10.3420 10.8671 10.8819 11.3398 11.3575 k = 0.5000 0.2185-0.2899 ( 3202 PWs) bands (ev): -22.0098 -22.0097 -20.9775 -20.9775 -16.7599 -16.7597 -16.7276 -16.7273 -7.1146 -7.1120 -5.8518 -5.7826 -5.1579 -5.0737 -5.0184 -4.9226 -3.8697 -3.7795 -3.3152 -3.2913 -3.1148 -3.0967 -0.0964 -0.0857 0.0673 0.0712 1.4549 1.4609 1.5326 1.5486 2.5830 2.5858 3.6069 3.6189 9.9783 9.9935 10.2773 10.3009 10.8446 10.8593 11.3682 11.3861 k = 0.5000 0.2280-0.3000 ( 3206 PWs) bands (ev): -22.0084 -22.0084 -20.9768 -20.9768 -16.7610 -16.7608 -16.7299 -16.7296 -7.1277 -7.1249 -5.8532 -5.7864 -5.1540 -5.0806 -5.0216 -4.9327 -3.8593 -3.7755 -3.3004 -3.2778 -3.1141 -3.0938 -0.0956 -0.0845 0.0597 0.0635 1.4657 1.4706 1.5385 1.5543 2.5935 2.5963 3.6209 3.6330 9.9635 9.9789 10.2373 10.2603 10.8193 10.8337 11.3976 11.4158 k = 0.5000 0.2376-0.3101 ( 3198 PWs) bands (ev): -22.0071 -22.0070 -20.9761 -20.9761 -16.7621 -16.7619 -16.7322 -16.7319 -7.1414 -7.1384 -5.8547 -5.7899 -5.1510 -5.0866 -5.0247 -4.9426 -3.8482 -3.7707 -3.2857 -3.2640 -3.1135 -3.0907 -0.0942 -0.0826 0.0523 0.0561 1.4760 1.4801 1.5441 1.5596 2.6040 2.6068 3.6346 3.6467 9.9485 9.9643 10.1979 10.2204 10.7913 10.8054 11.4280 11.4463 k = 0.5000 0.2471-0.3202 ( 3200 PWs) bands (ev): -22.0057 -22.0057 -20.9754 -20.9754 -16.7631 -16.7629 -16.7343 -16.7341 -7.1558 -7.1526 -5.8563 -5.7932 -5.1492 -5.0917 -5.0279 -4.9522 -3.8367 -3.7648 -3.2713 -3.2499 -3.1128 -3.0875 -0.0923 -0.0802 0.0450 0.0488 1.4857 1.4895 1.5494 1.5647 2.6145 2.6172 3.6478 3.6599 9.9335 9.9495 10.1593 10.1814 10.7608 10.7745 11.4591 11.4775 k = 0.5000 0.2566-0.3303 ( 3192 PWs) bands (ev): -22.0044 -22.0043 -20.9747 -20.9747 -16.7641 -16.7639 -16.7364 -16.7362 -7.1706 -7.1672 -5.8581 -5.7962 -5.1490 -5.0955 -5.0311 -4.9613 -3.8248 -3.7576 -3.2573 -3.2355 -3.1121 -3.0841 -0.0900 -0.0774 0.0378 0.0417 1.4948 1.4990 1.5545 1.5695 2.6249 2.6277 3.6606 3.6726 9.9183 9.9348 10.1215 10.1432 10.7283 10.7415 11.4907 11.5091 k = 0.5000 0.2662-0.3404 ( 3194 PWs) bands (ev): -22.0031 -22.0030 -20.9740 -20.9740 -16.7651 -16.7649 -16.7384 -16.7382 -7.1858 -7.1823 -5.8601 -5.7989 -5.1505 -5.0984 -5.0342 -4.9698 -3.8128 -3.7490 -3.2437 -3.2207 -3.1113 -3.0806 -0.0875 -0.0743 0.0308 0.0347 1.5032 1.5084 1.5593 1.5740 2.6353 2.6380 3.6729 3.6849 9.9031 9.9199 10.0847 10.1060 10.6940 10.7067 11.5227 11.5411 k = 0.5000 0.2757-0.3504 ( 3188 PWs) bands (ev): -22.0018 -22.0018 -20.9733 -20.9733 -16.7661 -16.7659 -16.7403 -16.7401 -7.2012 -7.1976 -5.8622 -5.8015 -5.1533 -5.1008 -5.0374 -4.9776 -3.8009 -3.7389 -3.2307 -3.2057 -3.1105 -3.0769 -0.0848 -0.0711 0.0239 0.0280 1.5112 1.5176 1.5639 1.5783 2.6456 2.6482 3.6847 3.6966 9.8877 9.9050 10.0489 10.0699 10.6584 10.6706 11.5550 11.5733 k = 0.5000 0.2852-0.3605 ( 3198 PWs) bands (ev): -22.0006 -22.0006 -20.9726 -20.9726 -16.7671 -16.7669 -16.7421 -16.7420 -7.2168 -7.2131 -5.8645 -5.8039 -5.1569 -5.1031 -5.0407 -4.9847 -3.7889 -3.7273 -3.2183 -3.1904 -3.1094 -3.0732 -0.0821 -0.0679 0.0172 0.0216 1.5187 1.5265 1.5684 1.5824 2.6556 2.6582 3.6960 3.7077 9.8722 9.8899 10.0141 10.0349 10.6220 10.6335 11.5873 11.6055 k = 0.5000 0.2948-0.3706 ( 3198 PWs) bands (ev): -21.9994 -21.9994 -20.9720 -20.9720 -16.7680 -16.7678 -16.7438 -16.7437 -7.2323 -7.2286 -5.8669 -5.8063 -5.1610 -5.1057 -5.0441 -4.9912 -3.7769 -3.7144 -3.2064 -3.1751 -3.1081 -3.0693 -0.0795 -0.0648 0.0108 0.0153 1.5260 1.5352 1.5726 1.5863 2.6656 2.6681 3.7067 3.7183 9.8565 9.8748 9.9806 10.0012 10.5852 10.5961 11.6195 11.6375 k = 0.5000 0.3043-0.3807 ( 3200 PWs) bands (ev): -21.9983 -21.9982 -20.9714 -20.9714 -16.7690 -16.7688 -16.7454 -16.7453 -7.2478 -7.2440 -5.8693 -5.8086 -5.1650 -5.1089 -5.0479 -4.9971 -3.7647 -3.7003 -3.1950 -3.1599 -3.1066 -3.0654 -0.0770 -0.0618 0.0045 0.0094 1.5331 1.5435 1.5767 1.5899 2.6753 2.6777 3.7170 3.7283 9.8407 9.8595 9.9483 9.9688 10.5485 10.5587 11.6515 11.6692 k = 0.5000 0.3138-0.3908 ( 3198 PWs) bands (ev): -21.9972 -21.9971 -20.9708 -20.9708 -16.7698 -16.7696 -16.7469 -16.7468 -7.2630 -7.2593 -5.8716 -5.8110 -5.1689 -5.1125 -5.0519 -5.0027 -3.7522 -3.6855 -3.1843 -3.1450 -3.1047 -3.0614 -0.0747 -0.0592 -0.0015 0.0037 1.5399 1.5515 1.5806 1.5934 2.6847 2.6870 3.7267 3.7377 9.8248 9.8441 9.9174 9.9378 10.5122 10.5218 11.6831 11.7003 k = 0.5000 0.3234-0.4008 ( 3200 PWs) bands (ev): -21.9961 -21.9961 -20.9702 -20.9702 -16.7707 -16.7705 -16.7483 -16.7482 -7.2779 -7.2742 -5.8738 -5.8135 -5.1723 -5.1164 -5.0564 -5.0080 -3.7393 -3.6701 -3.1741 -3.1307 -3.1024 -3.0573 -0.0727 -0.0569 -0.0072 -0.0017 1.5465 1.5592 1.5843 1.5967 2.6938 2.6961 3.7359 3.7466 9.8088 9.8286 9.8879 9.9083 10.4768 10.4857 11.7141 11.7308 k = 0.5000 0.3329-0.4109 ( 3210 PWs) bands (ev): -21.9951 -21.9951 -20.9696 -20.9696 -16.7715 -16.7713 -16.7496 -16.7495 -7.2924 -7.2888 -5.8757 -5.8162 -5.1752 -5.1206 -5.0613 -5.0134 -3.7258 -3.6546 -3.1646 -3.1172 -3.0993 -3.0533 -0.0711 -0.0551 -0.0125 -0.0068 1.5529 1.5664 1.5879 1.5998 2.7026 2.7048 3.7445 3.7548 9.7928 9.8128 9.8601 9.8803 10.4425 10.4508 11.7442 11.7603 k = 0.5000 0.3424-0.4210 ( 3216 PWs) bands (ev): -21.9942 -21.9941 -20.9691 -20.9691 -16.7723 -16.7721 -16.7508 -16.7507 -7.3063 -7.3028 -5.8775 -5.8190 -5.1775 -5.1248 -5.0665 -5.0191 -3.7119 -3.6392 -3.1557 -3.1056 -3.0946 -3.0492 -0.0699 -0.0539 -0.0174 -0.0116 1.5591 1.5733 1.5913 1.6027 2.7111 2.7131 3.7526 3.7625 9.7767 9.7969 9.8341 9.8539 10.4098 10.4175 11.7734 11.7888 k = 0.5000 0.3520-0.4311 ( 3218 PWs) bands (ev): -21.9933 -21.9932 -20.9686 -20.9686 -16.7731 -16.7729 -16.7518 -16.7518 -7.3197 -7.3163 -5.8789 -5.8219 -5.1790 -5.1289 -5.0720 -5.0251 -3.6976 -3.6241 -3.1476 -3.0983 -3.0861 -3.0452 -0.0691 -0.0534 -0.0218 -0.0160 1.5652 1.5797 1.5947 1.6055 2.7191 2.7210 3.7602 3.7696 9.7608 9.7806 9.8102 9.8292 10.3790 10.3860 11.8014 11.8160 k = 0.5000 0.3615-0.4412 ( 3218 PWs) bands (ev): -21.9924 -21.9924 -20.9682 -20.9682 -16.7738 -16.7736 -16.7528 -16.7527 -7.3323 -7.3291 -5.8800 -5.8251 -5.1798 -5.1327 -5.0778 -5.0316 -3.6829 -3.6097 -3.1401 -3.0937 -3.0753 -3.0413 -0.0686 -0.0535 -0.0256 -0.0201 1.5710 1.5855 1.5980 1.6080 2.7267 2.7285 3.7673 3.7762 9.7452 9.7638 9.7886 9.8062 10.3501 10.3565 11.8280 11.8417 k = 0.5000 0.3711-0.4512 ( 3222 PWs) bands (ev): -21.9917 -21.9916 -20.9677 -20.9677 -16.7744 -16.7743 -16.7536 -16.7536 -7.3442 -7.3412 -5.8807 -5.8284 -5.1798 -5.1362 -5.0836 -5.0387 -3.6680 -3.5961 -3.1332 -3.0899 -3.0646 -3.0374 -0.0686 -0.0543 -0.0287 -0.0237 1.5765 1.5908 1.6012 1.6104 2.7338 2.7355 3.7738 3.7821 9.7299 9.7465 9.7696 9.7849 10.3234 10.3292 11.8531 11.8658 k = 0.5000 0.3806-0.4613 ( 3228 PWs) bands (ev): -21.9910 -21.9909 -20.9673 -20.9673 -16.7750 -16.7749 -16.7544 -16.7544 -7.3552 -7.3524 -5.8811 -5.8318 -5.1790 -5.1392 -5.0896 -5.0463 -3.6532 -3.5836 -3.1268 -3.0863 -3.0547 -3.0336 -0.0688 -0.0557 -0.0313 -0.0270 1.5818 1.5953 1.6046 1.6126 2.7404 2.7419 3.7797 3.7874 9.7152 9.7293 9.7529 9.7653 10.2990 10.3042 11.8764 11.8881 k = 0.5000 0.3901-0.4714 ( 3226 PWs) bands (ev): -21.9903 -21.9903 -20.9670 -20.9670 -16.7756 -16.7755 -16.7551 -16.7551 -7.3652 -7.3627 -5.8810 -5.8354 -5.1774 -5.1417 -5.0955 -5.0544 -3.6385 -3.5724 -3.1208 -3.0831 -3.0456 -3.0299 -0.0693 -0.0575 -0.0333 -0.0299 1.5867 1.5991 1.6079 1.6146 2.7464 2.7478 3.7852 3.7922 9.7013 9.7127 9.7381 9.7476 10.2771 10.2817 11.8979 11.9084 k = 0.5000 0.3997-0.4815 ( 3230 PWs) bands (ev): -21.9898 -21.9897 -20.9667 -20.9667 -16.7761 -16.7760 -16.7557 -16.7556 -7.3743 -7.3720 -5.8806 -5.8391 -5.1749 -5.1436 -5.1013 -5.0628 -3.6241 -3.5627 -3.1152 -3.0803 -3.0376 -3.0264 -0.0700 -0.0596 -0.0350 -0.0325 1.5912 1.6021 1.6113 1.6165 2.7519 2.7531 3.7901 3.7964 9.6883 9.6973 9.7249 9.7316 10.2576 10.2616 11.9173 11.9266 k = 0.5000 0.4092-0.4916 ( 3230 PWs) bands (ev): -21.9893 -21.9892 -20.9664 -20.9664 -16.7766 -16.7765 -16.7562 -16.7562 -7.3824 -7.3804 -5.8798 -5.8428 -5.1716 -5.1450 -5.1070 -5.0716 -3.6103 -3.5545 -3.1098 -3.0781 -3.0306 -3.0231 -0.0708 -0.0618 -0.0364 -0.0347 1.5953 1.6046 1.6145 1.6183 2.7568 2.7579 3.7944 3.8000 9.6765 9.6834 9.7130 9.7176 10.2406 10.2441 11.9345 11.9427 k = 0.5000 0.4187-0.5016 ( 3230 PWs) bands (ev): -21.9888 -21.9888 -20.9661 -20.9661 -16.7769 -16.7769 -16.7566 -16.7566 -7.3894 -7.3876 -5.8786 -5.8465 -5.1675 -5.1457 -5.1124 -5.0806 -3.5973 -3.5482 -3.1047 -3.0765 -3.0246 -3.0200 -0.0715 -0.0640 -0.0377 -0.0365 1.5989 1.6065 1.6174 1.6199 2.7610 2.7620 3.7982 3.8030 9.6660 9.6713 9.7026 9.7054 10.2262 10.2291 11.9495 11.9564 k = 0.5526 0.4683 0.3902 ( 3230 PWs) bands (ev): -21.9888 -21.9888 -20.9661 -20.9661 -16.7769 -16.7769 -16.7566 -16.7566 -7.3894 -7.3876 -5.8786 -5.8465 -5.1675 -5.1457 -5.1124 -5.0806 -3.5973 -3.5482 -3.1047 -3.0765 -3.0246 -3.0200 -0.0715 -0.0640 -0.0377 -0.0365 1.5989 1.6065 1.6174 1.6199 2.7610 2.7620 3.7982 3.8030 9.6660 9.6713 9.7026 9.7054 10.2262 10.2291 11.9495 11.9564 k = 0.5438 0.4688 0.3995 ( 3240 PWs) bands (ev): -21.9885 -21.9885 -20.9659 -20.9659 -16.7773 -16.7772 -16.7569 -16.7569 -7.3948 -7.3933 -5.8772 -5.8499 -5.1631 -5.1459 -5.1171 -5.0890 -3.5861 -3.5439 -3.1002 -3.0758 -3.0201 -3.0174 -0.0721 -0.0659 -0.0386 -0.0380 1.6018 1.6079 1.6197 1.6212 2.7644 2.7651 3.8012 3.8053 9.6576 9.6618 9.6943 9.6959 10.2150 10.2174 11.9613 11.9670 k = 0.5351 0.4694 0.4088 ( 3236 PWs) bands (ev): -21.9882 -21.9882 -20.9658 -20.9658 -16.7775 -16.7774 -16.7572 -16.7572 -7.3992 -7.3981 -5.8754 -5.8533 -5.1582 -5.1455 -5.1215 -5.0973 -3.5759 -3.5413 -3.0959 -3.0757 -3.0166 -3.0151 -0.0725 -0.0676 -0.0394 -0.0391 1.6042 1.6089 1.6216 1.6224 2.7671 2.7678 3.8038 3.8070 9.6507 9.6539 9.6873 9.6882 10.2060 10.2079 11.9710 11.9756 k = 0.5263 0.4699 0.4181 ( 3240 PWs) bands (ev): -21.9880 -21.9880 -20.9657 -20.9657 -16.7777 -16.7777 -16.7574 -16.7574 -7.4027 -7.4018 -5.8734 -5.8567 -5.1528 -5.1447 -5.1253 -5.1055 -3.5667 -3.5403 -3.0918 -3.0762 -3.0138 -3.0132 -0.0728 -0.0691 -0.0401 -0.0400 1.6062 1.6096 1.6231 1.6234 2.7693 2.7698 3.8059 3.8083 9.6453 9.6476 9.6818 9.6821 10.1991 10.2005 11.9787 11.9821 k = 0.5175 0.4704 0.4274 ( 3244 PWs) bands (ev): -21.9878 -21.9878 -20.9656 -20.9656 -16.7778 -16.7778 -16.7575 -16.7575 -7.4051 -7.4045 -5.8711 -5.8599 -5.1474 -5.1435 -5.1282 -5.1134 -3.5588 -3.5409 -3.0881 -3.0775 -3.0120 -3.0118 -0.0728 -0.0704 -0.0406 -0.0406 1.6077 1.6099 1.6241 1.6242 2.7709 2.7712 3.8075 3.8091 9.6415 9.6430 9.6777 9.6778 10.1942 10.1951 11.9844 11.9867 k = 0.5088 0.4709 0.4367 ( 3252 PWs) bands (ev): -21.9877 -21.9877 -20.9655 -20.9655 -16.7779 -16.7779 -16.7576 -16.7576 -7.4065 -7.4062 -5.8686 -5.8630 -5.1430 -5.1422 -5.1293 -5.1207 -3.5521 -3.5431 -3.0847 -3.0793 -3.0109 -3.0109 -0.0726 -0.0714 -0.0410 -0.0410 1.6088 1.6099 1.6247 1.6247 2.7719 2.7720 3.8086 3.8094 9.6393 9.6401 9.6753 9.6753 10.1913 10.1918 11.9880 11.9892 k = 0.5000 0.4714 0.4459 ( 3252 PWs) bands (ev): -21.9877 -21.9877 -20.9655 -20.9655 -16.7779 -16.7779 -16.7576 -16.7576 -7.4069 -7.4069 -5.8659 -5.8659 -5.1414 -5.1414 -5.1266 -5.1266 -3.5469 -3.5469 -3.0818 -3.0818 -3.0106 -3.0106 -0.0721 -0.0721 -0.0411 -0.0411 1.6096 1.6096 1.6249 1.6249 2.7723 2.7723 3.8092 3.8092 9.6388 9.6388 9.6744 9.6744 10.1906 10.1906 11.9896 11.9896 k = 0.5000 0.4714 0.4459 ( 3252 PWs) bands (ev): -21.9877 -21.9877 -20.9655 -20.9655 -16.7779 -16.7779 -16.7576 -16.7576 -7.4069 -7.4069 -5.8659 -5.8659 -5.1414 -5.1414 -5.1266 -5.1266 -3.5469 -3.5469 -3.0818 -3.0818 -3.0106 -3.0106 -0.0721 -0.0721 -0.0411 -0.0411 1.6096 1.6096 1.6249 1.6249 2.7723 2.7723 3.8092 3.8092 9.6388 9.6388 9.6744 9.6744 10.1906 10.1906 11.9896 11.9896 k = 0.4914 0.4633 0.4382 ( 3252 PWs) bands (ev): -21.9878 -21.9878 -20.9655 -20.9655 -16.7779 -16.7779 -16.7576 -16.7576 -7.4067 -7.4067 -5.8656 -5.8656 -5.1412 -5.1412 -5.1262 -5.1262 -3.5473 -3.5473 -3.0822 -3.0822 -3.0110 -3.0110 -0.0719 -0.0719 -0.0409 -0.0409 1.6093 1.6093 1.6246 1.6247 2.7720 2.7720 3.8083 3.8083 9.6399 9.6399 9.6754 9.6756 10.1906 10.1906 11.9877 11.9877 k = 0.4828 0.4552 0.4306 ( 3240 PWs) bands (ev): -21.9880 -21.9880 -20.9655 -20.9655 -16.7777 -16.7777 -16.7574 -16.7574 -7.4059 -7.4059 -5.8649 -5.8649 -5.1406 -5.1406 -5.1249 -5.1249 -3.5485 -3.5485 -3.0833 -3.0833 -3.0121 -3.0121 -0.0713 -0.0713 -0.0404 -0.0403 1.6084 1.6084 1.6237 1.6239 2.7714 2.7714 3.8055 3.8055 9.6432 9.6432 9.6786 9.6790 10.1908 10.1908 11.9820 11.9820 k = 0.4741 0.4470 0.4229 ( 3240 PWs) bands (ev): -21.9883 -21.9883 -20.9656 -20.9656 -16.7774 -16.7774 -16.7571 -16.7571 -7.4047 -7.4047 -5.8637 -5.8637 -5.1396 -5.1396 -5.1228 -5.1228 -3.5506 -3.5506 -3.0853 -3.0853 -3.0141 -3.0141 -0.0702 -0.0702 -0.0394 -0.0394 1.6070 1.6070 1.6223 1.6225 2.7703 2.7703 3.8008 3.8008 9.6486 9.6486 9.6840 9.6846 10.1910 10.1910 11.9725 11.9725 k = 0.4655 0.4389 0.4152 ( 3240 PWs) bands (ev): -21.9887 -21.9887 -20.9656 -20.9656 -16.7770 -16.7770 -16.7567 -16.7567 -7.4029 -7.4029 -5.8621 -5.8621 -5.1382 -5.1382 -5.1199 -5.1199 -3.5534 -3.5534 -3.0880 -3.0880 -3.0169 -3.0169 -0.0688 -0.0688 -0.0382 -0.0380 1.6050 1.6050 1.6203 1.6206 2.7688 2.7688 3.7943 3.7943 9.6562 9.6562 9.6916 9.6923 10.1915 10.1915 11.9592 11.9592 k = 0.4569 0.4308 0.4075 ( 3240 PWs) bands (ev): -21.9893 -21.9893 -20.9656 -20.9656 -16.7765 -16.7765 -16.7562 -16.7562 -7.4006 -7.4006 -5.8600 -5.8600 -5.1365 -5.1365 -5.1162 -5.1162 -3.5571 -3.5571 -3.0916 -3.0916 -3.0205 -3.0205 -0.0669 -0.0669 -0.0365 -0.0364 1.6025 1.6025 1.6178 1.6182 2.7669 2.7669 3.7861 3.7861 9.6660 9.6660 9.7012 9.7022 10.1921 10.1921 11.9421 11.9421 k = 0.4483 0.4227 0.3998 ( 3243 PWs) bands (ev): -21.9900 -21.9900 -20.9657 -20.9657 -16.7759 -16.7759 -16.7556 -16.7556 -7.3978 -7.3978 -5.8575 -5.8575 -5.1343 -5.1343 -5.1117 -5.1117 -3.5615 -3.5615 -3.0958 -3.0958 -3.0248 -3.0248 -0.0646 -0.0646 -0.0345 -0.0343 1.5994 1.5994 1.6148 1.6152 2.7646 2.7646 3.7762 3.7762 9.6778 9.6778 9.7130 9.7141 10.1930 10.1930 11.9213 11.9213 k = 0.4397 0.4145 0.3921 ( 3231 PWs) bands (ev): -21.9908 -21.9908 -20.9658 -20.9658 -16.7752 -16.7752 -16.7549 -16.7549 -7.3945 -7.3945 -5.8545 -5.8545 -5.1318 -5.1318 -5.1065 -5.1065 -3.5667 -3.5667 -3.1009 -3.1009 -3.0300 -3.0299 -0.0618 -0.0618 -0.0321 -0.0319 1.5958 1.5958 1.6113 1.6117 2.7619 2.7619 3.7647 3.7647 9.6916 9.6916 9.7269 9.7282 10.1942 10.1942 11.8969 11.8969 k = 0.4310 0.4064 0.3844 ( 3231 PWs) bands (ev): -21.9917 -21.9917 -20.9658 -20.9658 -16.7744 -16.7744 -16.7541 -16.7541 -7.3906 -7.3906 -5.8512 -5.8512 -5.1289 -5.1289 -5.1006 -5.1006 -3.5726 -3.5726 -3.1067 -3.1067 -3.0358 -3.0358 -0.0587 -0.0587 -0.0293 -0.0291 1.5917 1.5917 1.6072 1.6078 2.7588 2.7588 3.7518 3.7518 9.7075 9.7075 9.7428 9.7442 10.1957 10.1957 11.8689 11.8689 k = 0.4224 0.3983 0.3767 ( 3219 PWs) bands (ev): -21.9928 -21.9928 -20.9659 -20.9659 -16.7735 -16.7735 -16.7532 -16.7532 -7.3861 -7.3861 -5.8475 -5.8475 -5.1257 -5.1257 -5.0941 -5.0941 -3.5792 -3.5792 -3.1132 -3.1132 -3.0425 -3.0424 -0.0551 -0.0551 -0.0261 -0.0259 1.5871 1.5871 1.6027 1.6034 2.7553 2.7553 3.7375 3.7375 9.7254 9.7254 9.7606 9.7622 10.1975 10.1975 11.8375 11.8375 k = 0.4138 0.3901 0.3691 ( 3207 PWs) bands (ev): -21.9940 -21.9940 -20.9660 -20.9660 -16.7725 -16.7725 -16.7522 -16.7522 -7.3811 -7.3811 -5.8435 -5.8435 -5.1221 -5.1221 -5.0870 -5.0870 -3.5865 -3.5865 -3.1204 -3.1204 -3.0498 -3.0498 -0.0511 -0.0511 -0.0225 -0.0223 1.5820 1.5820 1.5978 1.5985 2.7515 2.7515 3.7220 3.7220 9.7451 9.7451 9.7804 9.7822 10.1998 10.1998 11.8028 11.8028 k = 0.4052 0.3820 0.3614 ( 3194 PWs) bands (ev): -21.9952 -21.9952 -20.9661 -20.9661 -16.7714 -16.7714 -16.7510 -16.7510 -7.3754 -7.3754 -5.8391 -5.8391 -5.1181 -5.1181 -5.0794 -5.0794 -3.5944 -3.5944 -3.1284 -3.1284 -3.0579 -3.0579 -0.0467 -0.0467 -0.0186 -0.0183 1.5765 1.5765 1.5924 1.5931 2.7472 2.7472 3.7054 3.7054 9.7667 9.7667 9.8020 9.8040 10.2023 10.2023 11.7651 11.7651 k = 0.3966 0.3739 0.3537 ( 3194 PWs) bands (ev): -21.9966 -21.9966 -20.9662 -20.9662 -16.7702 -16.7702 -16.7498 -16.7498 -7.3692 -7.3692 -5.8345 -5.8345 -5.1138 -5.1138 -5.0714 -5.0714 -3.6029 -3.6029 -3.1370 -3.1370 -3.0668 -3.0668 -0.0418 -0.0418 -0.0143 -0.0140 1.5705 1.5705 1.5866 1.5874 2.7427 2.7427 3.6878 3.6878 9.7901 9.7901 9.8254 9.8275 10.2051 10.2051 11.7248 11.7248 k = 0.3879 0.3658 0.3460 ( 3191 PWs) bands (ev): -21.9982 -21.9982 -20.9662 -20.9662 -16.7689 -16.7689 -16.7485 -16.7485 -7.3623 -7.3623 -5.8296 -5.8296 -5.1091 -5.1091 -5.0629 -5.0629 -3.6120 -3.6120 -3.1464 -3.1464 -3.0763 -3.0763 -0.0365 -0.0365 -0.0096 -0.0092 1.5642 1.5642 1.5804 1.5813 2.7377 2.7377 3.6694 3.6694 9.8151 9.8151 9.8505 9.8527 10.2079 10.2079 11.6822 11.6822 k = 0.3793 0.3576 0.3383 ( 3197 PWs) bands (ev): -21.9998 -21.9998 -20.9663 -20.9663 -16.7675 -16.7675 -16.7472 -16.7472 -7.3548 -7.3548 -5.8246 -5.8246 -5.1042 -5.1042 -5.0541 -5.0541 -3.6215 -3.6215 -3.1563 -3.1563 -3.0865 -3.0865 -0.0309 -0.0309 -0.0045 -0.0041 1.5575 1.5575 1.5739 1.5749 2.7325 2.7325 3.6503 3.6503 9.8417 9.8417 9.8772 9.8796 10.2108 10.2108 11.6377 11.6377 k = 0.3707 0.3495 0.3306 ( 3194 PWs) bands (ev): -22.0015 -22.0015 -20.9664 -20.9664 -16.7660 -16.7660 -16.7457 -16.7457 -7.3466 -7.3466 -5.8193 -5.8193 -5.0989 -5.0989 -5.0451 -5.0451 -3.6315 -3.6315 -3.1669 -3.1669 -3.0974 -3.0974 -0.0248 -0.0248 0.0010 0.0014 1.5505 1.5505 1.5671 1.5681 2.7270 2.7270 3.6306 3.6306 9.8699 9.8699 9.9054 9.9079 10.2134 10.2134 11.5918 11.5918 k = 0.3621 0.3414 0.3229 ( 3194 PWs) bands (ev): -22.0033 -22.0033 -20.9665 -20.9665 -16.7645 -16.7645 -16.7441 -16.7441 -7.3378 -7.3378 -5.8139 -5.8139 -5.0933 -5.0933 -5.0360 -5.0360 -3.6419 -3.6419 -3.1782 -3.1782 -3.1089 -3.1089 -0.0183 -0.0183 0.0069 0.0073 1.5432 1.5432 1.5599 1.5610 2.7211 2.7211 3.6104 3.6104 9.8995 9.8995 9.9351 9.9377 10.2154 10.2154 11.5452 11.5452 k = 0.3534 0.3332 0.3152 ( 3194 PWs) bands (ev): -22.0052 -22.0052 -20.9666 -20.9666 -16.7629 -16.7629 -16.7425 -16.7425 -7.3284 -7.3284 -5.8083 -5.8083 -5.0875 -5.0875 -5.0267 -5.0267 -3.6526 -3.6526 -3.1900 -3.1900 -3.1210 -3.1210 -0.0113 -0.0113 0.0132 0.0136 1.5355 1.5355 1.5525 1.5537 2.7151 2.7151 3.5900 3.5900 9.9304 9.9304 9.9661 9.9689 10.2165 10.2165 11.4984 11.4984 k = 0.3448 0.3251 0.3075 ( 3206 PWs) bands (ev): -22.0072 -22.0072 -20.9666 -20.9666 -16.7612 -16.7612 -16.7408 -16.7408 -7.3183 -7.3183 -5.8027 -5.8027 -5.0813 -5.0813 -5.0175 -5.0175 -3.6636 -3.6636 -3.2023 -3.2023 -3.1338 -3.1337 -0.0040 -0.0040 0.0199 0.0203 1.5277 1.5277 1.5449 1.5461 2.7087 2.7087 3.5693 3.5693 9.9625 9.9625 9.9983 10.0012 10.2162 10.2162 11.4524 11.4524 k = 0.3362 0.3170 0.2999 ( 3206 PWs) bands (ev): -22.0093 -22.0093 -20.9667 -20.9667 -16.7594 -16.7594 -16.7391 -16.7391 -7.3075 -7.3075 -5.7969 -5.7969 -5.0749 -5.0749 -5.0083 -5.0083 -3.6748 -3.6748 -3.2152 -3.2152 -3.1471 -3.1470 0.0037 0.0037 0.0270 0.0274 1.5196 1.5196 1.5371 1.5383 2.7021 2.7021 3.5486 3.5486 9.9957 9.9957 10.0317 10.0347 10.2141 10.2141 11.4077 11.4077 k = 0.3276 0.3089 0.2922 ( 3206 PWs) bands (ev): -22.0114 -22.0114 -20.9667 -20.9667 -16.7576 -16.7576 -16.7373 -16.7372 -7.2960 -7.2960 -5.7912 -5.7912 -5.0683 -5.0682 -4.9992 -4.9992 -3.6862 -3.6862 -3.2286 -3.2286 -3.1610 -3.1609 0.0118 0.0118 0.0344 0.0349 1.5113 1.5113 1.5290 1.5303 2.6954 2.6954 3.5278 3.5278 10.0299 10.0299 10.0661 10.0691 10.2095 10.2095 11.3654 11.3654 k = 0.3190 0.3007 0.2845 ( 3194 PWs) bands (ev): -22.0136 -22.0136 -20.9668 -20.9668 -16.7557 -16.7557 -16.7354 -16.7354 -7.2840 -7.2840 -5.7854 -5.7854 -5.0614 -5.0613 -4.9904 -4.9904 -3.6976 -3.6976 -3.2425 -3.2425 -3.1753 -3.1753 0.0204 0.0204 0.0423 0.0427 1.5028 1.5028 1.5209 1.5222 2.6884 2.6884 3.5072 3.5072 10.0650 10.0650 10.1014 10.1045 10.2020 10.2020 11.3261 11.3261 k = 0.3103 0.2926 0.2768 ( 3194 PWs) bands (ev): -22.0159 -22.0159 -20.9668 -20.9668 -16.7538 -16.7538 -16.7334 -16.7334 -7.2713 -7.2713 -5.7796 -5.7796 -5.0542 -5.0542 -4.9819 -4.9819 -3.7091 -3.7091 -3.2568 -3.2568 -3.1902 -3.1901 0.0292 0.0292 0.0505 0.0509 1.4942 1.4942 1.5126 1.5139 2.6813 2.6813 3.4867 3.4867 10.1006 10.1006 10.1374 10.1406 10.1910 10.1910 11.2907 11.2907 k = 0.3017 0.2845 0.2691 ( 3200 PWs) bands (ev): -22.0183 -22.0183 -20.9668 -20.9668 -16.7519 -16.7519 -16.7315 -16.7315 -7.2579 -7.2579 -5.7738 -5.7738 -5.0469 -5.0468 -4.9737 -4.9737 -3.7205 -3.7205 -3.2715 -3.2715 -3.2056 -3.2054 0.0385 0.0385 0.0590 0.0595 1.4855 1.4855 1.5042 1.5055 2.6740 2.6740 3.4664 3.4664 10.1361 10.1361 10.1741 10.1768 10.1768 10.1773 11.2600 11.2600 k = 0.2931 0.2764 0.2614 ( 3209 PWs) bands (ev): -22.0207 -22.0207 -20.9668 -20.9668 -16.7498 -16.7498 -16.7295 -16.7295 -7.2440 -7.2440 -5.7681 -5.7681 -5.0393 -5.0393 -4.9660 -4.9660 -3.7318 -3.7318 -3.2866 -3.2866 -3.2213 -3.2212 0.0481 0.0481 0.0680 0.0685 1.4767 1.4767 1.4957 1.4971 2.6667 2.6667 3.4464 3.4464 10.1517 10.1517 10.1784 10.1784 10.2112 10.2145 11.2343 11.2343 k = 0.2845 0.2682 0.2537 ( 3209 PWs) bands (ev): -22.0231 -22.0231 -20.9668 -20.9668 -16.7478 -16.7478 -16.7274 -16.7274 -7.2296 -7.2296 -5.7625 -5.7625 -5.0316 -5.0315 -4.9588 -4.9588 -3.7429 -3.7429 -3.3020 -3.3020 -3.2375 -3.2373 0.0580 0.0580 0.0772 0.0777 1.4679 1.4679 1.4871 1.4886 2.6592 2.6592 3.4267 3.4267 10.1296 10.1296 10.2135 10.2135 10.2488 10.2521 11.2142 11.2142 k = 0.2759 0.2601 0.2460 ( 3209 PWs) bands (ev): -22.0256 -22.0256 -20.9667 -20.9667 -16.7457 -16.7457 -16.7254 -16.7253 -7.2145 -7.2145 -5.7570 -5.7570 -5.0237 -5.0236 -4.9521 -4.9521 -3.7537 -3.7537 -3.3177 -3.3177 -3.2540 -3.2538 0.0682 0.0682 0.0868 0.0873 1.4590 1.4590 1.4786 1.4800 2.6516 2.6516 3.4074 3.4074 10.1009 10.1009 10.2508 10.2508 10.2866 10.2899 11.1997 11.1997 k = 0.2672 0.2520 0.2383 ( 3209 PWs) bands (ev): -22.0281 -22.0281 -20.9666 -20.9666 -16.7437 -16.7437 -16.7233 -16.7232 -7.1990 -7.1990 -5.7516 -5.7516 -5.0156 -5.0156 -4.9459 -4.9459 -3.7643 -3.7643 -3.3337 -3.3337 -3.2708 -3.2707 0.0788 0.0788 0.0967 0.0972 1.4501 1.4501 1.4700 1.4715 2.6440 2.6440 3.3885 3.3885 10.0677 10.0677 10.2885 10.2885 10.3244 10.3278 11.1905 11.1905 k = 0.2586 0.2438 0.2307 ( 3209 PWs) bands (ev): -22.0307 -22.0307 -20.9666 -20.9666 -16.7416 -16.7416 -16.7212 -16.7211 -7.1831 -7.1831 -5.7463 -5.7463 -5.0074 -5.0073 -4.9404 -4.9404 -3.7745 -3.7745 -3.3499 -3.3499 -3.2880 -3.2878 0.0896 0.0896 0.1069 0.1074 1.4412 1.4412 1.4615 1.4630 2.6363 2.6363 3.3699 3.3699 10.0305 10.0305 10.3261 10.3261 10.3622 10.3656 11.1864 11.1864 k = 0.2500 0.2357 0.2230 ( 3209 PWs) bands (ev): -22.0333 -22.0333 -20.9665 -20.9665 -16.7394 -16.7394 -16.7190 -16.7190 -7.1667 -7.1667 -5.7412 -5.7412 -4.9991 -4.9990 -4.9355 -4.9355 -3.7844 -3.7844 -3.3663 -3.3663 -3.3053 -3.3051 0.1006 0.1006 0.1174 0.1179 1.4324 1.4324 1.4529 1.4545 2.6287 2.6287 3.3518 3.3518 9.9899 9.9899 10.3636 10.3636 10.3998 10.4031 11.1866 11.1866 k = 0.2414 0.2276 0.2153 ( 3203 PWs) bands (ev): -22.0358 -22.0358 -20.9664 -20.9664 -16.7373 -16.7373 -16.7169 -16.7169 -7.1499 -7.1499 -5.7363 -5.7363 -4.9907 -4.9906 -4.9313 -4.9313 -3.7937 -3.7937 -3.3827 -3.3827 -3.3229 -3.3226 0.1119 0.1119 0.1281 0.1286 1.4236 1.4236 1.4445 1.4460 2.6211 2.6211 3.3340 3.3340 9.9467 9.9467 10.4007 10.4007 10.4369 10.4403 11.1907 11.1907 k = 0.2328 0.2195 0.2076 ( 3209 PWs) bands (ev): -22.0384 -22.0384 -20.9662 -20.9662 -16.7352 -16.7352 -16.7148 -16.7148 -7.1328 -7.1328 -5.7316 -5.7316 -4.9822 -4.9820 -4.9277 -4.9277 -3.8026 -3.8026 -3.3993 -3.3993 -3.3406 -3.3403 0.1234 0.1234 0.1390 0.1395 1.4149 1.4149 1.4361 1.4376 2.6134 2.6134 3.3167 3.3167 9.9016 9.9016 10.4373 10.4373 10.4735 10.4768 11.1979 11.1979 k = 0.2241 0.2113 0.1999 ( 3212 PWs) bands (ev): -22.0410 -22.0410 -20.9661 -20.9661 -16.7331 -16.7331 -16.7127 -16.7127 -7.1155 -7.1155 -5.7270 -5.7270 -4.9736 -4.9734 -4.9247 -4.9247 -3.8110 -3.8110 -3.4159 -3.4159 -3.3584 -3.3581 0.1350 0.1350 0.1501 0.1506 1.4062 1.4062 1.4278 1.4293 2.6059 2.6059 3.2997 3.2997 9.8552 9.8552 10.4732 10.4732 10.5093 10.5126 11.2074 11.2074 k = 0.2155 0.2032 0.1922 ( 3218 PWs) bands (ev): -22.0436 -22.0436 -20.9659 -20.9659 -16.7310 -16.7310 -16.7106 -16.7106 -7.0980 -7.0980 -5.7227 -5.7227 -4.9649 -4.9648 -4.9224 -4.9224 -3.8188 -3.8188 -3.4325 -3.4325 -3.3763 -3.3760 0.1468 0.1468 0.1614 0.1619 1.3977 1.3977 1.4196 1.4211 2.5984 2.5984 3.2831 3.2831 9.8081 9.8081 10.5082 10.5082 10.5442 10.5474 11.2187 11.2187 k = 0.2069 0.1951 0.1845 ( 3206 PWs) bands (ev): -22.0461 -22.0461 -20.9657 -20.9657 -16.7290 -16.7290 -16.7085 -16.7085 -7.0803 -7.0803 -5.7187 -5.7187 -4.9562 -4.9561 -4.9206 -4.9206 -3.8261 -3.8261 -3.4490 -3.4490 -3.3941 -3.3938 0.1586 0.1586 0.1728 0.1733 1.3893 1.3893 1.4116 1.4131 2.5911 2.5911 3.2669 3.2669 9.7610 9.7610 10.5422 10.5422 10.5780 10.5811 11.2312 11.2312 k = 0.1983 0.1869 0.1768 ( 3206 PWs) bands (ev): -22.0486 -22.0486 -20.9655 -20.9655 -16.7269 -16.7269 -16.7065 -16.7065 -7.0625 -7.0625 -5.7148 -5.7148 -4.9476 -4.9474 -4.9195 -4.9195 -3.8329 -3.8329 -3.4655 -3.4655 -3.4120 -3.4117 0.1705 0.1705 0.1843 0.1847 1.3810 1.3810 1.4036 1.4051 2.5838 2.5838 3.2510 3.2510 9.7142 9.7142 10.5750 10.5750 10.6105 10.6136 11.2443 11.2443 k = 0.1897 0.1788 0.1691 ( 3206 PWs) bands (ev): -22.0511 -22.0511 -20.9653 -20.9653 -16.7249 -16.7249 -16.7045 -16.7045 -7.0448 -7.0448 -5.7113 -5.7113 -4.9389 -4.9387 -4.9189 -4.9189 -3.8390 -3.8390 -3.4817 -3.4817 -3.4297 -3.4294 0.1825 0.1825 0.1958 0.1962 1.3729 1.3729 1.3959 1.3974 2.5767 2.5767 3.2354 3.2354 9.6683 9.6683 10.6064 10.6064 10.6416 10.6445 11.2575 11.2575 k = 0.1810 0.1707 0.1615 ( 3206 PWs) bands (ev): -22.0536 -22.0536 -20.9651 -20.9651 -16.7229 -16.7229 -16.7025 -16.7025 -7.0271 -7.0271 -5.7080 -5.7080 -4.9302 -4.9301 -4.9188 -4.9188 -3.8446 -3.8446 -3.4978 -3.4978 -3.4472 -3.4469 0.1944 0.1944 0.2073 0.2077 1.3650 1.3650 1.3883 1.3897 2.5698 2.5698 3.2202 3.2202 9.6235 9.6235 10.6362 10.6362 10.6710 10.6738 11.2706 11.2706 k = 0.1724 0.1626 0.1538 ( 3191 PWs) bands (ev): -22.0560 -22.0560 -20.9649 -20.9649 -16.7210 -16.7210 -16.7006 -16.7006 -7.0095 -7.0095 -5.7049 -5.7049 -4.9217 -4.9215 -4.9191 -4.9191 -3.8497 -3.8497 -3.5136 -3.5136 -3.4646 -3.4643 0.2062 0.2062 0.2188 0.2192 1.3573 1.3573 1.3809 1.3823 2.5630 2.5630 3.2053 3.2053 9.5803 9.5803 10.6643 10.6643 10.6987 10.7014 11.2832 11.2832 k = 0.1638 0.1544 0.1461 ( 3191 PWs) bands (ev): -22.0583 -22.0583 -20.9646 -20.9646 -16.7191 -16.7191 -16.6987 -16.6987 -6.9922 -6.9922 -5.7021 -5.7021 -4.9198 -4.9198 -4.9132 -4.9130 -3.8542 -3.8542 -3.5291 -3.5291 -3.4817 -3.4814 0.2179 0.2179 0.2301 0.2306 1.3497 1.3497 1.3736 1.3751 2.5564 2.5564 3.1908 3.1908 9.5388 9.5388 10.6907 10.6907 10.7244 10.7270 11.2951 11.2951 k = 0.1552 0.1463 0.1384 ( 3194 PWs) bands (ev): -22.0606 -22.0606 -20.9644 -20.9644 -16.7173 -16.7173 -16.6969 -16.6969 -6.9752 -6.9752 -5.6996 -5.6996 -4.9209 -4.9209 -4.9048 -4.9046 -3.8582 -3.8582 -3.5442 -3.5442 -3.4984 -3.4981 0.2295 0.2295 0.2414 0.2418 1.3424 1.3424 1.3667 1.3680 2.5501 2.5501 3.1766 3.1766 9.4992 9.4992 10.7150 10.7150 10.7481 10.7505 11.3060 11.3060 k = 0.1466 0.1382 0.1307 ( 3188 PWs) bands (ev): -22.0628 -22.0628 -20.9641 -20.9641 -16.7156 -16.7156 -16.6951 -16.6951 -6.9585 -6.9585 -5.6973 -5.6973 -4.9222 -4.9222 -4.8966 -4.8964 -3.8617 -3.8617 -3.5589 -3.5589 -3.5148 -3.5145 0.2408 0.2408 0.2524 0.2529 1.3354 1.3354 1.3599 1.3612 2.5440 2.5440 3.1628 3.1628 9.4617 9.4617 10.7374 10.7374 10.7697 10.7719 11.3159 11.3159 k = 0.1379 0.1300 0.1230 ( 3194 PWs) bands (ev): -22.0649 -22.0649 -20.9639 -20.9639 -16.7139 -16.7139 -16.6934 -16.6934 -6.9422 -6.9422 -5.6953 -5.6953 -4.9237 -4.9237 -4.8885 -4.8884 -3.8648 -3.8648 -3.5732 -3.5732 -3.5307 -3.5304 0.2519 0.2519 0.2633 0.2637 1.3286 1.3286 1.3534 1.3547 2.5382 2.5382 3.1494 3.1494 9.4264 9.4264 10.7576 10.7576 10.7891 10.7911 11.3247 11.3247 k = 0.1293 0.1219 0.1153 ( 3194 PWs) bands (ev): -22.0669 -22.0669 -20.9637 -20.9637 -16.7123 -16.7123 -16.6918 -16.6918 -6.9265 -6.9265 -5.6935 -5.6935 -4.9254 -4.9254 -4.8807 -4.8805 -3.8674 -3.8674 -3.5869 -3.5869 -3.5461 -3.5458 0.2626 0.2626 0.2738 0.2742 1.3221 1.3221 1.3472 1.3484 2.5326 2.5326 3.1365 3.1365 9.3934 9.3934 10.7758 10.7758 10.8063 10.8082 11.3324 11.3324 k = 0.1207 0.1138 0.1076 ( 3206 PWs) bands (ev): -22.0688 -22.0688 -20.9634 -20.9634 -16.7108 -16.7108 -16.6903 -16.6903 -6.9114 -6.9114 -5.6920 -5.6920 -4.9273 -4.9273 -4.8732 -4.8730 -3.8697 -3.8697 -3.6001 -3.6001 -3.5609 -3.5606 0.2730 0.2730 0.2840 0.2843 1.3158 1.3158 1.3412 1.3424 2.5273 2.5273 3.1239 3.1239 9.3628 9.3628 10.7918 10.7918 10.8213 10.8230 11.3390 11.3390 k = 0.1121 0.1057 0.1000 ( 3209 PWs) bands (ev): -22.0707 -22.0707 -20.9632 -20.9632 -16.7093 -16.7093 -16.6888 -16.6888 -6.8969 -6.8969 -5.6907 -5.6907 -4.9291 -4.9291 -4.8659 -4.8657 -3.8715 -3.8715 -3.6126 -3.6126 -3.5750 -3.5747 0.2829 0.2829 0.2937 0.2941 1.3099 1.3099 1.3355 1.3367 2.5223 2.5223 3.1120 3.1120 9.3345 9.3345 10.8059 10.8059 10.8342 10.8358 11.3445 11.3445 k = 0.1034 0.0975 0.0923 ( 3203 PWs) bands (ev): -22.0724 -22.0724 -20.9630 -20.9630 -16.7080 -16.7080 -16.6875 -16.6875 -6.8832 -6.8832 -5.6896 -5.6896 -4.9310 -4.9310 -4.8589 -4.8587 -3.8731 -3.8731 -3.6245 -3.6245 -3.5885 -3.5882 0.2924 0.2924 0.3031 0.3034 1.3043 1.3043 1.3302 1.3313 2.5176 2.5176 3.1005 3.1005 9.3086 9.3086 10.8180 10.8180 10.8452 10.8467 11.3491 11.3491 k = 0.0948 0.0894 0.0846 ( 3194 PWs) bands (ev): -22.0740 -22.0740 -20.9627 -20.9627 -16.7067 -16.7067 -16.6862 -16.6862 -6.8703 -6.8703 -5.6886 -5.6886 -4.9329 -4.9329 -4.8523 -4.8521 -3.8743 -3.8743 -3.6356 -3.6356 -3.6011 -3.6008 0.3014 0.3014 0.3119 0.3122 1.2991 1.2991 1.3252 1.3262 2.5133 2.5133 3.0898 3.0898 9.2850 9.2850 10.8282 10.8282 10.8544 10.8557 11.3528 11.3528 k = 0.0862 0.0813 0.0769 ( 3194 PWs) bands (ev): -22.0755 -22.0755 -20.9625 -20.9625 -16.7055 -16.7055 -16.6850 -16.6850 -6.8583 -6.8583 -5.6879 -5.6879 -4.9347 -4.9347 -4.8461 -4.8460 -3.8753 -3.8753 -3.6460 -3.6460 -3.6129 -3.6126 0.3098 0.3098 0.3202 0.3205 1.2943 1.2943 1.3206 1.3215 2.5093 2.5093 3.0796 3.0796 9.2638 9.2638 10.8369 10.8369 10.8619 10.8631 11.3556 11.3556 k = 0.0776 0.0732 0.0692 ( 3194 PWs) bands (ev): -22.0768 -22.0768 -20.9623 -20.9623 -16.7045 -16.7045 -16.6840 -16.6840 -6.8472 -6.8472 -5.6873 -5.6873 -4.9365 -4.9365 -4.8404 -4.8402 -3.8760 -3.8760 -3.6556 -3.6556 -3.6238 -3.6235 0.3175 0.3175 0.3278 0.3281 1.2898 1.2898 1.3163 1.3172 2.5056 2.5056 3.0703 3.0703 9.2448 9.2448 10.8440 10.8440 10.8679 10.8690 11.3578 11.3578 k = 0.0690 0.0650 0.0615 ( 3194 PWs) bands (ev): -22.0780 -22.0780 -20.9621 -20.9621 -16.7035 -16.7035 -16.6830 -16.6830 -6.8371 -6.8371 -5.6868 -5.6868 -4.9381 -4.9381 -4.8351 -4.8349 -3.8766 -3.8766 -3.6643 -3.6643 -3.6337 -3.6335 0.3246 0.3246 0.3348 0.3351 1.2857 1.2857 1.3124 1.3132 2.5023 2.5023 3.0617 3.0617 9.2280 9.2280 10.8497 10.8497 10.8727 10.8736 11.3594 11.3594 k = 0.0603 0.0569 0.0538 ( 3200 PWs) bands (ev): -22.0791 -22.0791 -20.9620 -20.9620 -16.7026 -16.7026 -16.6821 -16.6821 -6.8281 -6.8281 -5.6864 -5.6864 -4.9396 -4.9396 -4.8303 -4.8302 -3.8769 -3.8769 -3.6721 -3.6721 -3.6426 -3.6424 0.3310 0.3310 0.3411 0.3413 1.2821 1.2821 1.3090 1.3097 2.4993 2.4993 3.0539 3.0539 9.2134 9.2134 10.8544 10.8544 10.8764 10.8772 11.3605 11.3605 k = 0.0517 0.0488 0.0461 ( 3191 PWs) bands (ev): -22.0801 -22.0801 -20.9618 -20.9618 -16.7019 -16.7019 -16.6814 -16.6814 -6.8201 -6.8201 -5.6862 -5.6862 -4.9409 -4.9409 -4.8261 -4.8260 -3.8772 -3.8772 -3.6789 -3.6789 -3.6505 -3.6503 0.3366 0.3366 0.3467 0.3469 1.2789 1.2789 1.3060 1.3066 2.4968 2.4968 3.0471 3.0471 9.2009 9.2009 10.8580 10.8580 10.8792 10.8799 11.3613 11.3613 k = 0.0431 0.0406 0.0384 ( 3191 PWs) bands (ev): -22.0809 -22.0809 -20.9617 -20.9617 -16.7013 -16.7013 -16.6808 -16.6807 -6.8133 -6.8133 -5.6860 -5.6860 -4.9420 -4.9420 -4.8225 -4.8224 -3.8774 -3.8774 -3.6848 -3.6848 -3.6572 -3.6570 0.3414 0.3414 0.3514 0.3516 1.2762 1.2762 1.3034 1.3039 2.4946 2.4946 3.0412 3.0412 9.1905 9.1905 10.8608 10.8608 10.8813 10.8819 11.3617 11.3617 k = 0.0345 0.0325 0.0308 ( 3191 PWs) bands (ev): -22.0816 -22.0816 -20.9616 -20.9616 -16.7007 -16.7007 -16.6802 -16.6802 -6.8077 -6.8077 -5.6858 -5.6858 -4.9429 -4.9429 -4.8195 -4.8194 -3.8775 -3.8775 -3.6897 -3.6897 -3.6627 -3.6626 0.3454 0.3454 0.3554 0.3555 1.2740 1.2740 1.3013 1.3017 2.4928 2.4928 3.0363 3.0363 9.1820 9.1820 10.8629 10.8629 10.8828 10.8833 11.3619 11.3619 k = 0.0259 0.0244 0.0231 ( 3185 PWs) bands (ev): -22.0821 -22.0821 -20.9615 -20.9615 -16.7003 -16.7003 -16.6798 -16.6798 -6.8033 -6.8033 -5.6857 -5.6857 -4.9437 -4.9437 -4.8171 -4.8171 -3.8775 -3.8775 -3.6935 -3.6935 -3.6671 -3.6670 0.3485 0.3485 0.3585 0.3586 1.2722 1.2722 1.2996 1.2999 2.4914 2.4914 3.0325 3.0325 9.1755 9.1755 10.8644 10.8644 10.8839 10.8842 11.3621 11.3621 k = 0.0172 0.0163 0.0154 ( 3209 PWs) bands (ev): -22.0825 -22.0825 -20.9615 -20.9615 -16.7000 -16.7000 -16.6795 -16.6795 -6.8002 -6.8002 -5.6857 -5.6857 -4.9442 -4.9442 -4.8154 -4.8154 -3.8775 -3.8775 -3.6962 -3.6962 -3.6702 -3.6702 0.3507 0.3507 0.3607 0.3608 1.2709 1.2709 1.2984 1.2986 2.4904 2.4904 3.0297 3.0297 9.1708 9.1708 10.8654 10.8654 10.8846 10.8848 11.3621 11.3621 k = 0.0086 0.0081 0.0077 ( 3227 PWs) bands (ev): -22.0827 -22.0827 -20.9614 -20.9614 -16.6999 -16.6999 -16.6794 -16.6794 -6.7983 -6.7983 -5.6856 -5.6856 -4.9445 -4.9445 -4.8144 -4.8144 -3.8775 -3.8775 -3.6979 -3.6979 -3.6721 -3.6721 0.3521 0.3521 0.3621 0.3621 1.2701 1.2701 1.2977 1.2978 2.4898 2.4898 3.0281 3.0281 9.1680 9.1680 10.8660 10.8660 10.8850 10.8851 11.3621 11.3621 k = 0.0000 0.0000 0.0000 ( 3233 PWs) bands (ev): -22.0828 -22.0828 -20.9614 -20.9614 -16.6998 -16.6998 -16.6793 -16.6793 -6.7976 -6.7976 -5.6856 -5.6856 -4.9446 -4.9446 -4.8140 -4.8140 -3.8775 -3.8775 -3.6984 -3.6984 -3.6727 -3.6727 0.3525 0.3525 0.3625 0.3625 1.2699 1.2699 1.2975 1.2975 2.4896 2.4896 3.0275 3.0275 9.1671 9.1671 10.8661 10.8661 10.8852 10.8852 11.3621 11.3621 k = 0.0000 0.0000 0.0000 ( 3233 PWs) bands (ev): -22.0828 -22.0828 -20.9614 -20.9614 -16.6998 -16.6998 -16.6793 -16.6793 -6.7976 -6.7976 -5.6856 -5.6856 -4.9446 -4.9446 -4.8140 -4.8140 -3.8775 -3.8775 -3.6984 -3.6984 -3.6727 -3.6727 0.3525 0.3525 0.3625 0.3625 1.2699 1.2699 1.2975 1.2975 2.4896 2.4896 3.0275 3.0275 9.1671 9.1671 10.8661 10.8661 10.8852 10.8852 11.3621 11.3621 k = 0.0097-0.0006-0.0102 ( 3223 PWs) bands (ev): -22.0827 -22.0827 -20.9615 -20.9615 -16.6999 -16.6998 -16.6793 -16.6793 -6.8002 -6.7960 -5.6891 -5.6824 -4.9467 -4.9435 -4.8140 -4.8140 -3.8826 -3.8725 -3.6995 -3.6959 -3.6719 -3.6718 0.3520 0.3525 0.3622 0.3623 1.2692 1.2699 1.2971 1.2972 2.4892 2.4894 3.0278 3.0288 9.1694 9.1694 10.8669 10.8676 10.8863 10.8864 11.3613 11.3619 k = 0.0193-0.0011-0.0205 ( 3213 PWs) bands (ev): -22.0824 -22.0824 -20.9617 -20.9617 -16.7000 -16.6999 -16.6794 -16.6794 -6.8037 -6.7954 -5.6926 -5.6795 -4.9497 -4.9433 -4.8141 -4.8140 -3.8875 -3.8674 -3.6988 -3.6922 -3.6694 -3.6687 0.3508 0.3518 0.3614 0.3614 1.2679 1.2694 1.2960 1.2962 2.4884 2.4888 3.0298 3.0318 9.1762 9.1763 10.8697 10.8711 10.8900 10.8902 11.3597 11.3610 k = 0.0290-0.0017-0.0307 ( 3201 PWs) bands (ev): -22.0819 -22.0819 -20.9620 -20.9620 -16.7001 -16.7001 -16.6796 -16.6796 -6.8080 -6.7959 -5.6961 -5.6771 -4.9539 -4.9438 -4.8142 -4.8139 -3.8923 -3.8623 -3.6967 -3.6883 -3.6653 -3.6628 0.3490 0.3504 0.3599 0.3601 1.2658 1.2682 1.2943 1.2950 2.4871 2.4876 3.0334 3.0363 9.1875 9.1877 10.8737 10.8759 10.8967 10.8972 11.3574 11.3592 k = 0.0387-0.0023-0.0410 ( 3195 PWs) bands (ev): -22.0812 -22.0812 -20.9625 -20.9625 -16.7004 -16.7003 -16.6798 -16.6798 -6.8132 -6.7974 -5.6995 -5.6752 -4.9591 -4.9450 -4.8144 -4.8137 -3.8968 -3.8571 -3.6936 -3.6846 -3.6591 -3.6538 0.3462 0.3484 0.3578 0.3583 1.2628 1.2663 1.2922 1.2938 2.4853 2.4860 3.0385 3.0423 9.2032 9.2035 10.8783 10.8814 10.9069 10.9079 11.3542 11.3566 k = 0.0483-0.0028-0.0512 ( 3195 PWs) bands (ev): -22.0803 -22.0803 -20.9631 -20.9631 -16.7007 -16.7006 -16.6801 -16.6801 -6.8191 -6.8000 -5.7027 -5.6741 -4.9654 -4.9467 -4.8147 -4.8135 -3.9010 -3.8517 -3.6897 -3.6810 -3.6508 -3.6419 0.3425 0.3454 0.3551 0.3560 1.2588 1.2636 1.2901 1.2928 2.4831 2.4840 3.0450 3.0497 9.2234 9.2237 10.8833 10.8872 10.9208 10.9222 11.3503 11.3532 k = 0.0580-0.0034-0.0614 ( 3195 PWs) bands (ev): -22.0793 -22.0792 -20.9638 -20.9638 -16.7011 -16.7009 -16.6805 -16.6805 -6.8257 -6.8035 -5.7056 -5.6737 -4.9728 -4.9488 -4.8151 -4.8132 -3.9047 -3.8461 -3.6854 -3.6774 -3.6402 -3.6275 0.3377 0.3413 0.3520 0.3534 1.2540 1.2601 1.2882 1.2923 2.4806 2.4816 3.0529 3.0584 9.2477 9.2481 10.8885 10.8931 10.9380 10.9398 11.3459 11.3492 k = 0.0677-0.0040-0.0717 ( 3195 PWs) bands (ev): -22.0780 -22.0780 -20.9646 -20.9646 -16.7016 -16.7014 -16.6810 -16.6810 -6.8329 -6.8081 -5.7082 -5.6742 -4.9811 -4.9512 -4.8158 -4.8128 -3.9079 -3.8403 -3.6808 -3.6736 -3.6274 -3.6111 0.3316 0.3359 0.3487 0.3504 1.2486 1.2561 1.2868 1.2922 2.4777 2.4789 3.0620 3.0683 9.2761 9.2766 10.8938 10.8990 10.9581 10.9605 11.3409 11.3446 k = 0.0773-0.0046-0.0819 ( 3195 PWs) bands (ev): -22.0766 -22.0766 -20.9655 -20.9655 -16.7021 -16.7019 -16.6815 -16.6815 -6.8406 -6.8136 -5.7104 -5.6756 -4.9903 -4.9538 -4.8166 -4.8123 -3.9106 -3.8342 -3.6759 -3.6693 -3.6127 -3.5930 0.3240 0.3288 0.3452 0.3470 1.2431 1.2516 1.2859 1.2925 2.4745 2.4758 3.0723 3.0793 9.3085 9.3090 10.8989 10.9049 10.9808 10.9837 11.3355 11.3396 k = 0.0870-0.0051-0.0921 ( 3201 PWs) bands (ev): -22.0751 -22.0750 -20.9665 -20.9665 -16.7028 -16.7025 -16.6820 -16.6820 -6.8487 -6.8201 -5.7123 -5.6779 -5.0004 -4.9565 -4.8177 -4.8119 -3.9126 -3.8279 -3.6708 -3.6646 -3.5962 -3.5734 0.3148 0.3201 0.3414 0.3433 1.2377 1.2471 1.2855 1.2931 2.4711 2.4726 3.0835 3.0912 9.3446 9.3452 10.9038 10.9105 11.0055 11.0091 11.3298 11.3341 k = 0.0967-0.0057-0.1024 ( 3211 PWs) bands (ev): -22.0734 -22.0733 -20.9676 -20.9676 -16.7035 -16.7032 -16.6827 -16.6827 -6.8572 -6.8274 -5.7139 -5.6812 -5.0112 -4.9592 -4.8190 -4.8114 -3.9139 -3.8213 -3.6653 -3.6595 -3.5783 -3.5527 0.3041 0.3097 0.3374 0.3392 1.2328 1.2430 1.2855 1.2942 2.4676 2.4693 3.0956 3.1039 9.3842 9.3848 10.9080 10.9154 11.0318 11.0362 11.3238 11.3284 k = 0.1063-0.0063-0.1126 ( 3209 PWs) bands (ev): -22.0715 -22.0715 -20.9688 -20.9687 -16.7043 -16.7039 -16.6834 -16.6834 -6.8660 -6.8354 -5.7150 -5.6853 -5.0226 -4.9619 -4.8205 -4.8109 -3.9145 -3.8146 -3.6594 -3.6538 -3.5591 -3.5310 0.2918 0.2977 0.3330 0.3347 1.2288 1.2394 1.2861 1.2956 2.4641 2.4658 3.1084 3.1172 9.4271 9.4277 10.9113 10.9193 11.0591 11.0644 11.3177 11.3226 k = 0.1160-0.0068-0.1229 ( 3207 PWs) bands (ev): -22.0696 -22.0695 -20.9700 -20.9699 -16.7052 -16.7048 -16.6842 -16.6841 -6.8750 -6.8441 -5.7160 -5.6903 -5.0346 -4.9646 -4.8223 -4.8105 -3.9145 -3.8078 -3.6531 -3.6475 -3.5389 -3.5086 0.2778 0.2839 0.3283 0.3298 1.2259 1.2367 1.2871 1.2974 2.4605 2.4624 3.1219 3.1312 9.4729 9.4736 10.9134 10.9220 11.0866 11.0930 11.3116 11.3168 k = 0.1257-0.0074-0.1331 ( 3197 PWs) bands (ev): -22.0675 -22.0674 -20.9712 -20.9711 -16.7061 -16.7057 -16.6850 -16.6849 -6.8842 -6.8535 -5.7168 -5.6959 -5.0469 -4.9671 -4.8244 -4.8103 -3.9138 -3.8010 -3.6463 -3.6407 -3.5179 -3.4857 0.2623 0.2685 0.3232 0.3246 1.2242 1.2350 1.2886 1.2996 2.4570 2.4591 3.1359 3.1456 9.5215 9.5222 10.9140 10.9230 11.1137 11.1212 11.3053 11.3109 k = 0.1353-0.0080-0.1433 ( 3199 PWs) bands (ev): -22.0653 -22.0652 -20.9724 -20.9724 -16.7072 -16.7068 -16.6858 -16.6858 -6.8934 -6.8633 -5.7179 -5.7016 -5.0595 -4.9695 -4.8267 -4.8101 -3.9125 -3.7944 -3.6391 -3.6332 -3.4963 -3.4625 0.2453 0.2516 0.3176 0.3189 1.2239 1.2344 1.2907 1.3022 2.4537 2.4559 3.1504 3.1604 9.5724 9.5730 10.9130 10.9223 11.1395 11.1482 11.2986 11.3048 k = 0.1450-0.0085-0.1536 ( 3197 PWs) bands (ev): -22.0631 -22.0630 -20.9737 -20.9736 -16.7084 -16.7079 -16.6867 -16.6867 -6.9027 -6.8736 -5.7203 -5.7065 -5.0722 -4.9718 -4.8293 -4.8102 -3.9106 -3.7880 -3.6315 -3.6252 -3.4743 -3.4391 0.2270 0.2334 0.3116 0.3128 1.2251 1.2350 1.2933 1.3053 2.4507 2.4529 3.1652 3.1756 9.6254 9.6258 10.9101 10.9196 11.1630 11.1729 11.2914 11.2983 k = 0.1547-0.0091-0.1638 ( 3197 PWs) bands (ev): -22.0607 -22.0606 -20.9749 -20.9749 -16.7097 -16.7092 -16.6877 -16.6876 -6.9119 -6.8842 -5.7251 -5.7092 -5.0851 -4.9740 -4.8321 -4.8104 -3.9083 -3.7819 -3.6235 -3.6165 -3.4520 -3.4158 0.2076 0.2140 0.3052 0.3064 1.2276 1.2368 1.2966 1.3089 2.4479 2.4503 3.1803 3.1909 9.6798 9.6801 10.9055 10.9149 11.1835 11.1944 11.2830 11.2909 k = 0.1643-0.0097-0.1740 ( 3197 PWs) bands (ev): -22.0583 -22.0582 -20.9762 -20.9761 -16.7110 -16.7106 -16.6887 -16.6886 -6.9211 -6.8950 -5.7323 -5.7099 -5.0979 -4.9761 -4.8351 -4.8109 -3.9055 -3.7761 -3.6150 -3.6073 -3.4296 -3.3927 0.1874 0.1937 0.2983 0.2996 1.2315 1.2396 1.3004 1.3130 2.4456 2.4480 3.1957 3.2065 9.7351 9.7356 10.8992 10.9083 11.2004 11.2116 11.2729 11.2818 k = 0.1740-0.0102-0.1843 ( 3195 PWs) bands (ev): -22.0559 -22.0558 -20.9773 -20.9773 -16.7125 -16.7120 -16.6897 -16.6896 -6.9302 -6.9060 -5.7406 -5.7096 -5.1105 -4.9781 -4.8383 -4.8116 -3.9025 -3.7709 -3.6061 -3.5976 -3.4073 -3.3699 0.1665 0.1728 0.2910 0.2924 1.2367 1.2435 1.3049 1.3176 2.4436 2.4461 3.2112 3.2222 9.7908 9.7918 10.8915 10.9002 11.2133 11.2236 11.2610 11.2705 k = 0.1837-0.0108-0.1945 ( 3193 PWs) bands (ev): -22.0535 -22.0534 -20.9785 -20.9784 -16.7141 -16.7136 -16.6908 -16.6906 -6.9391 -6.9171 -5.7496 -5.7089 -5.1230 -4.9801 -4.8417 -4.8125 -3.8994 -3.7662 -3.5967 -3.5874 -3.3853 -3.3477 0.1452 0.1515 0.2832 0.2848 1.2429 1.2484 1.3101 1.3229 2.4422 2.4448 3.2269 3.2379 9.8462 9.8480 10.8828 10.8911 11.2209 11.2258 11.2507 11.2576 k = 0.1933-0.0114-0.2048 ( 3185 PWs) bands (ev): -22.0510 -22.0509 -20.9795 -20.9795 -16.7159 -16.7153 -16.6918 -16.6917 -6.9478 -6.9281 -5.7589 -5.7080 -5.1351 -4.9819 -4.8453 -4.8137 -3.8962 -3.7620 -3.5870 -3.5768 -3.3635 -3.3260 0.1239 0.1301 0.2751 0.2769 1.2500 1.2542 1.3160 1.3287 2.4414 2.4440 3.2427 3.2538 9.9005 9.9035 10.8733 10.8815 11.2094 11.2188 11.2451 11.2533 k = 0.2030-0.0120-0.2150 ( 3191 PWs) bands (ev): -22.0485 -22.0484 -20.9805 -20.9805 -16.7177 -16.7172 -16.6929 -16.6928 -6.9563 -6.9391 -5.7683 -5.7070 -5.1469 -4.9838 -4.8490 -4.8152 -3.8930 -3.7584 -3.5768 -3.5659 -3.3423 -3.3052 0.1027 0.1088 0.2666 0.2686 1.2576 1.2610 1.3225 1.3350 2.4411 2.4437 3.2585 3.2696 9.9531 9.9575 10.8636 10.8722 11.1834 11.1980 11.2463 11.2565 k = 0.2127-0.0125-0.2252 ( 3191 PWs) bands (ev): -22.0461 -22.0460 -20.9814 -20.9814 -16.7197 -16.7191 -16.6940 -16.6939 -6.9645 -6.9499 -5.7778 -5.7060 -5.1581 -4.9855 -4.8528 -4.8170 -3.8900 -3.7555 -3.5662 -3.5549 -3.3216 -3.2852 0.0819 0.0880 0.2577 0.2600 1.2654 1.2690 1.3297 1.3420 2.4415 2.4442 3.2744 3.2855 10.0029 10.0091 10.8542 10.8642 11.1510 11.1677 11.2504 11.2603 k = 0.2223-0.0131-0.2355 ( 3193 PWs) bands (ev): -22.0437 -22.0436 -20.9823 -20.9822 -16.7217 -16.7212 -16.6951 -16.6949 -6.9724 -6.9605 -5.7871 -5.7050 -5.1689 -4.9872 -4.8566 -4.8190 -3.8873 -3.7532 -3.5553 -3.5437 -3.3017 -3.2662 0.0617 0.0679 0.2486 0.2511 1.2732 1.2779 1.3374 1.3495 2.4426 2.4452 3.2903 3.3013 10.0488 10.0572 10.8461 10.8584 11.1134 11.1315 11.2550 11.2642 k = 0.2320-0.0137-0.2457 ( 3189 PWs) bands (ev): -22.0413 -22.0412 -20.9830 -20.9829 -16.7239 -16.7233 -16.6962 -16.6960 -6.9801 -6.9708 -5.7963 -5.7042 -5.1791 -4.9889 -4.8606 -4.8212 -3.8849 -3.7515 -3.5441 -3.5325 -3.2826 -3.2483 0.0424 0.0486 0.2392 0.2420 1.2813 1.2873 1.3458 1.3574 2.4444 2.4470 3.3062 3.3171 10.0897 10.1007 10.8402 10.8555 11.0712 11.0904 11.2598 11.2681 k = 0.2417-0.0142-0.2559 ( 3187 PWs) bands (ev): -22.0390 -22.0389 -20.9835 -20.9835 -16.7261 -16.7256 -16.6973 -16.6971 -6.9874 -6.9808 -5.8052 -5.7035 -5.1886 -4.9905 -4.8645 -4.8237 -3.8829 -3.7505 -3.5327 -3.5214 -3.2644 -3.2316 0.0242 0.0304 0.2297 0.2326 1.2896 1.2971 1.3547 1.3658 2.4469 2.4495 3.3221 3.3328 10.1246 10.1384 10.8375 10.8563 11.0250 11.0453 11.2649 11.2724 k = 0.2514-0.0148-0.2662 ( 3191 PWs) bands (ev): -22.0367 -22.0367 -20.9840 -20.9840 -16.7285 -16.7280 -16.6984 -16.6982 -6.9944 -6.9904 -5.8138 -5.7031 -5.1974 -4.9921 -4.8686 -4.8265 -3.8813 -3.7501 -3.5211 -3.5104 -3.2471 -3.2160 0.0071 0.0135 0.2199 0.2231 1.2982 1.3070 1.3642 1.3745 2.4500 2.4527 3.3379 3.3485 10.1525 10.1692 10.8387 10.8614 10.9753 10.9967 11.2702 11.2771 k = 0.2610-0.0154-0.2764 ( 3187 PWs) bands (ev): -22.0346 -22.0345 -20.9844 -20.9843 -16.7309 -16.7304 -16.6995 -16.6993 -7.0012 -6.9996 -5.8220 -5.7030 -5.2054 -4.9935 -4.8726 -4.8294 -3.8801 -3.7503 -3.5094 -3.4996 -3.2310 -3.2018 -0.0086 -0.0021 0.2101 0.2134 1.3070 1.3170 1.3741 1.3835 2.4540 2.4566 3.3536 3.3640 10.1729 10.1924 10.8441 10.8708 10.9227 10.9458 11.2758 11.2822 k = 0.2707-0.0159-0.2867 ( 3191 PWs) bands (ev): -22.0325 -22.0324 -20.9846 -20.9846 -16.7334 -16.7329 -16.7006 -16.7004 -7.0087 -7.0072 -5.8297 -5.7033 -5.2126 -4.9949 -4.8767 -4.8326 -3.8794 -3.7512 -3.4977 -3.4891 -3.2159 -3.1888 -0.0228 -0.0161 0.2001 0.2037 1.3160 1.3268 1.3844 1.3928 2.4586 2.4611 3.3692 3.3794 10.1856 10.2075 10.8505 10.8679 10.8826 10.8976 11.2815 11.2877 k = 0.2804-0.0165-0.2969 ( 3198 PWs) bands (ev): -22.0305 -22.0304 -20.9847 -20.9847 -16.7360 -16.7355 -16.7016 -16.7014 -7.0169 -7.0133 -5.8368 -5.7038 -5.2190 -4.9963 -4.8807 -4.8361 -3.8792 -3.7526 -3.4860 -3.4788 -3.2021 -3.1771 -0.0355 -0.0287 0.1902 0.1939 1.3250 1.3365 1.3949 1.4024 2.4638 2.4664 3.3846 3.3946 10.1911 10.2148 10.8092 10.8267 10.8780 10.9038 11.2872 11.2933 k = 0.2900-0.0171-0.3071 ( 3204 PWs) bands (ev): -22.0286 -22.0285 -20.9847 -20.9847 -16.7386 -16.7381 -16.7027 -16.7025 -7.0247 -7.0190 -5.8434 -5.7048 -5.2244 -4.9975 -4.8849 -4.8398 -3.8793 -3.7545 -3.4745 -3.4688 -3.1894 -3.1667 -0.0466 -0.0397 0.1802 0.1841 1.3340 1.3459 1.4055 1.4123 2.4697 2.4722 3.3998 3.4096 10.1899 10.2149 10.7505 10.7715 10.8941 10.9238 11.2927 11.2988 k = 0.2997-0.0176-0.3174 ( 3208 PWs) bands (ev): -22.0268 -22.0267 -20.9846 -20.9846 -16.7412 -16.7408 -16.7037 -16.7035 -7.0320 -7.0244 -5.8495 -5.7063 -5.2289 -4.9986 -4.8891 -4.8436 -3.8797 -3.7570 -3.4633 -3.4591 -3.1781 -3.1576 -0.0562 -0.0490 0.1704 0.1744 1.3428 1.3551 1.4160 1.4228 2.4763 2.4787 3.4148 3.4243 10.1831 10.2088 10.6905 10.7132 10.9146 10.9455 11.2978 11.3041 k = 0.3094-0.0182-0.3276 ( 3206 PWs) bands (ev): -22.0250 -22.0250 -20.9844 -20.9843 -16.7439 -16.7435 -16.7047 -16.7045 -7.0388 -7.0294 -5.8548 -5.7081 -5.2325 -4.9997 -4.8934 -4.8477 -3.8804 -3.7599 -3.4526 -3.4494 -3.1680 -3.1497 -0.0641 -0.0568 0.1606 0.1649 1.3513 1.3640 1.4263 1.4338 2.4833 2.4857 3.4295 3.4387 10.1714 10.1976 10.6300 10.6540 10.9365 10.9678 11.3025 11.3089 k = 0.3190-0.0188-0.3378 ( 3208 PWs) bands (ev): -22.0234 -22.0234 -20.9840 -20.9840 -16.7466 -16.7462 -16.7057 -16.7055 -7.0451 -7.0341 -5.8595 -5.7105 -5.2351 -5.0007 -4.8978 -4.8520 -3.8814 -3.7632 -3.4429 -3.4395 -3.1593 -3.1430 -0.0705 -0.0630 0.1509 0.1554 1.3594 1.3725 1.4365 1.4454 2.4909 2.4932 3.4439 3.4528 10.1559 10.1822 10.5696 10.5948 10.9586 10.9895 11.3064 11.3130 k = 0.3287-0.0194-0.3481 ( 3210 PWs) bands (ev): -22.0220 -22.0219 -20.9836 -20.9836 -16.7492 -16.7488 -16.7066 -16.7064 -7.0508 -7.0385 -5.8636 -5.7133 -5.2367 -5.0016 -4.9024 -4.8565 -3.8824 -3.7670 -3.4341 -3.4293 -3.1521 -3.1373 -0.0754 -0.0677 0.1415 0.1462 1.3669 1.3804 1.4467 1.4573 2.4988 2.5010 3.4579 3.4665 10.1370 10.1634 10.5100 10.5364 10.9797 11.0097 11.3096 11.3162 k = 0.3384-0.0199-0.3583 ( 3208 PWs) bands (ev): -22.0206 -22.0205 -20.9831 -20.9831 -16.7519 -16.7515 -16.7075 -16.7073 -7.0560 -7.0426 -5.8669 -5.7167 -5.2372 -5.0026 -4.9071 -4.8611 -3.8835 -3.7710 -3.4259 -3.4193 -3.1462 -3.1326 -0.0788 -0.0709 0.1322 0.1371 1.3739 1.3878 1.4571 1.4693 2.5071 2.5093 3.4715 3.4798 10.1155 10.1418 10.4518 10.4795 10.9993 11.0281 11.3119 11.3184 k = 0.3480-0.0205-0.3686 ( 3202 PWs) bands (ev): -22.0193 -22.0192 -20.9825 -20.9825 -16.7545 -16.7541 -16.7084 -16.7082 -7.0607 -7.0464 -5.8695 -5.7205 -5.2368 -5.0036 -4.9119 -4.8658 -3.8846 -3.7754 -3.4181 -3.4095 -3.1418 -3.1288 -0.0809 -0.0729 0.1232 0.1283 1.3803 1.3946 1.4677 1.4814 2.5156 2.5177 3.4847 3.4926 10.0916 10.1178 10.3960 10.4248 11.0167 11.0440 11.3133 11.3197 k = 0.3577-0.0211-0.3788 ( 3200 PWs) bands (ev): -22.0181 -22.0181 -20.9818 -20.9818 -16.7570 -16.7567 -16.7092 -16.7090 -7.0649 -7.0500 -5.8713 -5.7248 -5.2353 -5.0048 -4.9168 -4.8706 -3.8855 -3.7800 -3.4107 -3.4002 -3.1388 -3.1258 -0.0817 -0.0736 0.1144 0.1197 1.3861 1.4005 1.4786 1.4934 2.5243 2.5263 3.4973 3.5049 10.0656 10.0916 10.3432 10.3729 11.0316 11.0574 11.3138 11.3200 k = 0.3674-0.0216-0.3890 ( 3204 PWs) bands (ev): -22.0171 -22.0170 -20.9812 -20.9811 -16.7594 -16.7592 -16.7100 -16.7099 -7.0686 -7.0534 -5.8724 -5.7295 -5.2329 -5.0064 -4.9218 -4.8755 -3.8861 -3.7848 -3.4036 -3.3913 -3.1371 -3.1236 -0.0814 -0.0732 0.1059 0.1114 1.3914 1.4058 1.4896 1.5053 2.5331 2.5350 3.5093 3.5165 10.0377 10.0631 10.2944 10.3247 11.0440 11.0681 11.3135 11.3193 k = 0.3770-0.0222-0.3993 ( 3202 PWs) bands (ev): -22.0161 -22.0160 -20.9804 -20.9804 -16.7618 -16.7615 -16.7108 -16.7106 -7.0718 -7.0565 -5.8728 -5.7347 -5.2294 -5.0083 -4.9267 -4.8803 -3.8865 -3.7897 -3.3968 -3.3828 -3.1364 -3.1221 -0.0801 -0.0718 0.0977 0.1034 1.3960 1.4102 1.5007 1.5168 2.5419 2.5437 3.5207 3.5275 10.0080 10.0326 10.2504 10.2805 11.0538 11.0761 11.3124 11.3179 k = 0.3867-0.0228-0.4095 ( 3204 PWs) bands (ev): -22.0152 -22.0152 -20.9797 -20.9797 -16.7641 -16.7638 -16.7115 -16.7113 -7.0746 -7.0594 -5.8725 -5.7404 -5.2250 -5.0109 -4.9313 -4.8852 -3.8866 -3.7948 -3.3902 -3.3749 -3.1367 -3.1214 -0.0779 -0.0695 0.0898 0.0956 1.4002 1.4140 1.5118 1.5280 2.5505 2.5522 3.5315 3.5379 9.9770 10.0001 10.2115 10.2407 11.0612 11.0817 11.3108 11.3159 k = 0.3964-0.0233-0.4197 ( 3204 PWs) bands (ev): -22.0144 -22.0144 -20.9790 -20.9789 -16.7662 -16.7660 -16.7121 -16.7120 -7.0769 -7.0621 -5.8714 -5.7463 -5.2197 -5.0144 -4.9356 -4.8900 -3.8862 -3.8000 -3.3839 -3.3675 -3.1376 -3.1215 -0.0749 -0.0665 0.0821 0.0881 1.4039 1.4170 1.5227 1.5386 2.5588 2.5604 3.5415 3.5475 9.9450 9.9662 10.1779 10.2055 11.0663 11.0849 11.3086 11.3133 k = 0.4060-0.0239-0.4300 ( 3204 PWs) bands (ev): -22.0137 -22.0137 -20.9782 -20.9782 -16.7682 -16.7680 -16.7127 -16.7126 -7.0789 -7.0646 -5.8696 -5.7527 -5.2134 -5.0190 -4.9391 -4.8947 -3.8854 -3.8053 -3.3778 -3.3607 -3.1391 -3.1223 -0.0713 -0.0629 0.0748 0.0810 1.4071 1.4195 1.5333 1.5487 2.5669 2.5683 3.5508 3.5563 9.9129 9.9317 10.1494 10.1748 11.0694 11.0862 11.3062 11.3104 k = 0.4157-0.0245-0.4402 ( 3204 PWs) bands (ev): -22.0131 -22.0131 -20.9775 -20.9775 -16.7701 -16.7699 -16.7133 -16.7132 -7.0804 -7.0669 -5.8672 -5.7593 -5.2062 -5.0248 -4.9419 -4.8993 -3.8842 -3.8106 -3.3719 -3.3544 -3.1409 -3.1238 -0.0672 -0.0589 0.0678 0.0741 1.4099 1.4214 1.5435 1.5580 2.5745 2.5758 3.5594 3.5643 9.8813 9.8977 10.1254 10.1482 11.0708 11.0858 11.3036 11.3073 k = 0.4254-0.0250-0.4505 ( 3206 PWs) bands (ev): -22.0126 -22.0126 -20.9768 -20.9768 -16.7718 -16.7716 -16.7138 -16.7137 -7.0816 -7.0691 -5.8641 -5.7662 -5.1982 -5.0319 -4.9437 -4.9039 -3.8824 -3.8159 -3.3662 -3.3489 -3.1429 -3.1258 -0.0627 -0.0546 0.0612 0.0675 1.4124 1.4229 1.5531 1.5665 2.5816 2.5828 3.5671 3.5715 9.8511 9.8650 10.1053 10.1253 11.0708 11.0841 11.3009 11.3042 k = 0.4350-0.0256-0.4607 ( 3206 PWs) bands (ev): -22.0122 -22.0121 -20.9762 -20.9762 -16.7733 -16.7731 -16.7142 -16.7142 -7.0824 -7.0712 -5.8604 -5.7733 -5.1894 -5.0403 -4.9447 -4.9083 -3.8802 -3.8212 -3.3608 -3.3441 -3.1448 -3.1283 -0.0580 -0.0501 0.0550 0.0612 1.4146 1.4239 1.5620 1.5741 2.5880 2.5891 3.5739 3.5779 9.8230 9.8346 10.0886 10.1059 11.0699 11.0814 11.2982 11.3011 k = 0.4447-0.0262-0.4709 ( 3206 PWs) bands (ev): -22.0118 -22.0118 -20.9757 -20.9757 -16.7746 -16.7745 -16.7146 -16.7146 -7.0829 -7.0730 -5.8560 -5.7806 -5.1799 -5.0497 -4.9447 -4.9125 -3.8776 -3.8265 -3.3557 -3.3401 -3.1465 -3.1311 -0.0531 -0.0457 0.0493 0.0553 1.4165 1.4245 1.5700 1.5807 2.5938 2.5947 3.5800 3.5833 9.7978 9.8072 10.0750 10.0896 11.0684 11.0781 11.2958 11.2982 k = 0.4544-0.0268-0.4812 ( 3214 PWs) bands (ev): -22.0115 -22.0115 -20.9752 -20.9752 -16.7757 -16.7756 -16.7150 -16.7149 -7.0831 -7.0748 -5.8512 -5.7879 -5.1697 -5.0600 -4.9440 -4.9167 -3.8745 -3.8318 -3.3509 -3.3370 -3.1479 -3.1341 -0.0483 -0.0414 0.0441 0.0498 1.4181 1.4248 1.5772 1.5861 2.5988 2.5995 3.5851 3.5879 9.7758 9.7834 10.0641 10.0760 11.0667 11.0746 11.2937 11.2956 k = 0.4640-0.0273-0.4914 ( 3212 PWs) bands (ev): -22.0112 -22.0112 -20.9748 -20.9748 -16.7766 -16.7765 -16.7152 -16.7152 -7.0831 -7.0764 -5.8458 -5.7953 -5.1590 -5.0711 -4.9427 -4.9207 -3.8711 -3.8370 -3.3465 -3.3349 -3.1488 -3.1371 -0.0437 -0.0377 0.0397 0.0447 1.4195 1.4249 1.5832 1.5905 2.6029 2.6035 3.5893 3.5915 9.7577 9.7635 10.0558 10.0651 11.0650 11.0712 11.2919 11.2934 k = 0.4737-0.0279-0.5016 ( 3218 PWs) bands (ev): -22.0110 -22.0110 -20.9745 -20.9745 -16.7773 -16.7773 -16.7154 -16.7154 -7.0828 -7.0778 -5.8400 -5.8027 -5.1477 -5.0827 -4.9409 -4.9245 -3.8673 -3.8421 -3.3426 -3.3336 -3.1491 -3.1401 -0.0395 -0.0347 0.0362 0.0403 1.4208 1.4248 1.5882 1.5936 2.6061 2.6066 3.5926 3.5942 9.7437 9.7478 10.0498 10.0565 11.0636 11.0682 11.2905 11.2916 k = 0.5263 0.4435-0.0557 ( 3218 PWs) bands (ev): -22.0110 -22.0110 -20.9745 -20.9745 -16.7773 -16.7773 -16.7154 -16.7154 -7.0828 -7.0778 -5.8400 -5.8027 -5.1477 -5.0827 -4.9409 -4.9245 -3.8673 -3.8421 -3.3426 -3.3336 -3.1491 -3.1401 -0.0395 -0.0347 0.0362 0.0403 1.4208 1.4248 1.5882 1.5936 2.6061 2.6066 3.5926 3.5942 9.7437 9.7478 10.0498 10.0565 11.0636 11.0682 11.2905 11.2916 k = 0.5175 0.4528-0.0557 ( 3212 PWs) bands (ev): -22.0109 -22.0109 -20.9743 -20.9743 -16.7778 -16.7777 -16.7155 -16.7155 -7.0824 -7.0790 -5.8343 -5.8094 -5.1372 -5.0935 -4.9388 -4.9278 -3.8635 -3.8467 -3.3396 -3.3334 -3.1488 -3.1426 -0.0363 -0.0328 0.0340 0.0370 1.4218 1.4244 1.5917 1.5953 2.6082 2.6085 3.5948 3.5959 9.7349 9.7376 10.0464 10.0509 11.0628 11.0659 11.2896 11.2904 k = 0.5088 0.4621-0.0557 ( 3208 PWs) bands (ev): -22.0108 -22.0108 -20.9741 -20.9741 -16.7780 -16.7780 -16.7156 -16.7156 -7.0818 -7.0801 -5.8284 -5.8159 -5.1264 -5.1045 -4.9364 -4.9309 -3.8596 -3.8511 -3.3370 -3.3339 -3.1480 -3.1448 -0.0339 -0.0321 0.0330 0.0346 1.4226 1.4240 1.5942 1.5960 2.6095 2.6097 3.5962 3.5968 9.7298 9.7311 10.0448 10.0470 11.0626 11.0641 11.2892 11.2896 k = 0.5000 0.4714-0.0557 ( 3208 PWs) bands (ev): -22.0108 -22.0108 -20.9741 -20.9741 -16.7781 -16.7781 -16.7156 -16.7156 -7.0810 -7.0810 -5.8222 -5.8222 -5.1155 -5.1155 -4.9338 -4.9338 -3.8554 -3.8554 -3.3351 -3.3351 -3.1466 -3.1466 -0.0324 -0.0324 0.0332 0.0332 1.4234 1.4234 1.5956 1.5956 2.6100 2.6100 3.5969 3.5969 9.7285 9.7285 10.0450 10.0450 11.0631 11.0631 11.2892 11.2892 k = 0.5000 0.4714-0.0557 ( 3208 PWs) bands (ev): -22.0108 -22.0108 -20.9741 -20.9741 -16.7781 -16.7781 -16.7156 -16.7156 -7.0810 -7.0810 -5.8222 -5.8222 -5.1155 -5.1155 -4.9338 -4.9338 -3.8554 -3.8554 -3.3351 -3.3351 -3.1466 -3.1466 -0.0324 -0.0324 0.0332 0.0332 1.4234 1.4234 1.5956 1.5956 2.6100 2.6100 3.5969 3.5969 9.7285 9.7285 10.0450 10.0450 11.0631 11.0631 11.2892 11.2892 k = 0.5008 0.4722-0.0418 ( 3208 PWs) bands (ev): -22.0108 -22.0108 -20.9741 -20.9741 -16.7781 -16.7781 -16.7157 -16.7157 -7.0818 -7.0816 -5.8239 -5.8205 -5.1170 -5.1138 -4.9354 -4.9329 -3.8561 -3.8540 -3.3346 -3.3344 -3.1465 -3.1464 -0.0328 -0.0320 0.0330 0.0331 1.4232 1.4241 1.5956 1.5957 2.6102 2.6104 3.5970 3.5976 9.7291 9.7292 10.0442 10.0443 11.0588 11.0603 11.2909 11.2929 k = 0.5016 0.4730-0.0278 ( 3208 PWs) bands (ev): -22.0106 -22.0106 -20.9740 -20.9740 -16.7781 -16.7781 -16.7160 -16.7160 -7.0842 -7.0837 -5.8255 -5.8187 -5.1185 -5.1121 -4.9377 -4.9327 -3.8561 -3.8518 -3.3328 -3.3325 -3.1460 -3.1458 -0.0333 -0.0315 0.0325 0.0327 1.4238 1.4256 1.5957 1.5959 2.6110 2.6113 3.5978 3.5991 9.7311 9.7313 10.0419 10.0421 11.0481 11.0509 11.2979 11.3015 k = 0.5025 0.4737-0.0139 ( 3206 PWs) bands (ev): -22.0104 -22.0104 -20.9740 -20.9740 -16.7780 -16.7780 -16.7165 -16.7165 -7.0879 -7.0873 -5.8271 -5.8169 -5.1199 -5.1103 -4.9407 -4.9333 -3.8553 -3.8487 -3.3297 -3.3295 -3.1451 -3.1449 -0.0337 -0.0311 0.0317 0.0320 1.4249 1.4276 1.5958 1.5962 2.6124 2.6129 3.5995 3.6014 9.7345 9.7348 10.0382 10.0384 11.0321 11.0357 11.3092 11.3141 k = 0.5033 0.4745 0.0000 ( 3209 PWs) bands (ev): -22.0101 -22.0101 -20.9738 -20.9738 -16.7779 -16.7779 -16.7172 -16.7171 -7.0931 -7.0922 -5.8288 -5.8150 -5.1213 -5.1085 -4.9445 -4.9344 -3.8540 -3.8447 -3.3254 -3.3253 -3.1438 -3.1436 -0.0342 -0.0307 0.0306 0.0309 1.4268 1.4303 1.5961 1.5966 2.6143 2.6149 3.6019 3.6044 9.7390 9.7394 10.0330 10.0333 11.0117 11.0158 11.3238 11.3297 k = 0.5041 0.4753 0.0140 ( 3204 PWs) bands (ev): -22.0097 -22.0097 -20.9737 -20.9737 -16.7778 -16.7778 -16.7180 -16.7180 -7.0996 -7.0985 -5.8304 -5.8132 -5.1227 -5.1067 -4.9489 -4.9362 -3.8520 -3.8398 -3.3203 -3.3197 -3.1423 -3.1419 -0.0346 -0.0303 0.0292 0.0297 1.4292 1.4336 1.5964 1.5970 2.6168 2.6176 3.6050 3.6082 9.7446 9.7452 10.0265 10.0268 10.9879 10.9923 11.3408 11.3474 k = 0.5049 0.4761 0.0279 ( 3204 PWs) bands (ev): -22.0092 -22.0092 -20.9736 -20.9736 -16.7776 -16.7776 -16.7190 -16.7189 -7.1073 -7.1060 -5.8321 -5.8113 -5.1242 -5.1049 -4.9539 -4.9384 -3.8494 -3.8340 -3.3143 -3.3129 -3.1403 -3.1399 -0.0351 -0.0299 0.0275 0.0281 1.4323 1.4375 1.5968 1.5976 2.6198 2.6207 3.6089 3.6126 9.7513 9.7520 10.0186 10.0190 10.9614 10.9657 11.3595 11.3667 k = 0.5058 0.4768 0.0418 ( 3204 PWs) bands (ev): -22.0087 -22.0087 -20.9734 -20.9734 -16.7775 -16.7775 -16.7202 -16.7201 -7.1162 -7.1146 -5.8339 -5.8096 -5.1259 -5.1033 -4.9593 -4.9411 -3.8462 -3.8272 -3.3074 -3.3049 -3.1381 -3.1375 -0.0356 -0.0296 0.0256 0.0263 1.4359 1.4420 1.5973 1.5982 2.6234 2.6244 3.6135 3.6178 9.7587 9.7596 10.0095 10.0099 10.9325 10.9366 11.3796 11.3872 k = 0.5066 0.4776 0.0558 ( 3204 PWs) bands (ev): -22.0080 -22.0080 -20.9732 -20.9732 -16.7773 -16.7773 -16.7215 -16.7214 -7.1261 -7.1243 -5.8358 -5.8080 -5.1276 -5.1019 -4.9653 -4.9441 -3.8424 -3.8195 -3.2998 -3.2958 -3.1356 -3.1348 -0.0362 -0.0293 0.0234 0.0242 1.4402 1.4470 1.5979 1.5988 2.6274 2.6285 3.6188 3.6236 9.7667 9.7679 9.9991 9.9996 10.9017 10.9055 11.4007 11.4087 k = 0.5074 0.4784 0.0697 ( 3208 PWs) bands (ev): -22.0074 -22.0073 -20.9729 -20.9729 -16.7771 -16.7771 -16.7230 -16.7229 -7.1369 -7.1349 -5.8379 -5.8065 -5.1296 -5.1008 -4.9716 -4.9474 -3.8379 -3.8108 -3.2915 -3.2856 -3.1327 -3.1318 -0.0369 -0.0291 0.0209 0.0219 1.4450 1.4526 1.5985 1.5996 2.6318 2.6331 3.6247 3.6300 9.7751 9.7766 9.9877 9.9883 10.8692 10.8726 11.4228 11.4311 k = 0.5082 0.4792 0.0837 ( 3210 PWs) bands (ev): -22.0066 -22.0066 -20.9727 -20.9727 -16.7769 -16.7768 -16.7246 -16.7245 -7.1486 -7.1463 -5.8401 -5.8053 -5.1318 -5.1001 -4.9781 -4.9510 -3.8327 -3.8012 -3.2826 -3.2746 -3.1296 -3.1285 -0.0377 -0.0291 0.0183 0.0194 1.4503 1.4587 1.5992 1.6003 2.6367 2.6381 3.6312 3.6371 9.7836 9.7854 9.9754 9.9760 10.8353 10.8382 11.4456 11.4543 k = 0.5090 0.4799 0.0976 ( 3213 PWs) bands (ev): -22.0058 -22.0058 -20.9724 -20.9724 -16.7767 -16.7766 -16.7263 -16.7262 -7.1609 -7.1584 -5.8425 -5.8044 -5.1342 -5.0998 -4.9849 -4.9548 -3.8269 -3.7907 -3.2732 -3.2628 -3.1263 -3.1248 -0.0386 -0.0291 0.0154 0.0168 1.4562 1.4652 1.5999 1.6012 2.6420 2.6435 3.6383 3.6446 9.7919 9.7941 9.9621 9.9628 10.8002 10.8026 11.4692 11.4781 k = 0.5099 0.4807 0.1115 ( 3210 PWs) bands (ev): -22.0049 -22.0049 -20.9721 -20.9721 -16.7764 -16.7764 -16.7281 -16.7280 -7.1737 -7.1711 -5.8450 -5.8037 -5.1370 -5.1000 -4.9919 -4.9587 -3.8203 -3.7794 -3.2634 -3.2503 -3.1227 -3.1209 -0.0395 -0.0293 0.0124 0.0140 1.4625 1.4722 1.6007 1.6021 2.6477 2.6492 3.6459 3.6526 9.7998 9.8023 9.9481 9.9489 10.7642 10.7660 11.4934 11.5026 k = 0.5107 0.4815 0.1255 ( 3210 PWs) bands (ev): -22.0040 -22.0040 -20.9718 -20.9718 -16.7762 -16.7761 -16.7299 -16.7298 -7.1870 -7.1842 -5.8476 -5.8034 -5.1399 -5.1008 -4.9989 -4.9627 -3.8130 -3.7674 -3.2534 -3.2373 -3.1189 -3.1167 -0.0406 -0.0296 0.0093 0.0110 1.4693 1.4795 1.6015 1.6030 2.6537 2.6553 3.6540 3.6611 9.8069 9.8099 9.9335 9.9344 10.7275 10.7286 11.5181 11.5277 k = 0.5115 0.4823 0.1394 ( 3207 PWs) bands (ev): -22.0031 -22.0030 -20.9714 -20.9714 -16.7760 -16.7759 -16.7319 -16.7318 -7.2006 -7.1977 -5.8504 -5.8034 -5.1431 -5.1021 -5.0059 -4.9669 -3.8048 -3.7546 -3.2431 -3.2239 -3.1149 -3.1123 -0.0419 -0.0301 0.0060 0.0080 1.4764 1.4872 1.6024 1.6039 2.6599 2.6616 3.6624 3.6699 9.8128 9.8164 9.9185 9.9194 10.6903 10.6908 11.5434 11.5533 k = 0.5123 0.4830 0.1533 ( 3211 PWs) bands (ev): -22.0021 -22.0020 -20.9711 -20.9711 -16.7757 -16.7757 -16.7339 -16.7338 -7.2144 -7.2113 -5.8533 -5.8038 -5.1465 -5.1039 -5.0130 -4.9713 -3.7959 -3.7412 -3.2327 -3.2102 -3.1108 -3.1076 -0.0432 -0.0308 0.0027 0.0049 1.4839 1.4952 1.6033 1.6049 2.6664 2.6681 3.6712 3.6790 9.8173 9.8215 9.9032 9.9043 10.6529 10.6530 11.5692 11.5794 k = 0.5131 0.4838 0.1673 ( 3210 PWs) bands (ev): -22.0011 -22.0010 -20.9708 -20.9708 -16.7755 -16.7755 -16.7359 -16.7358 -7.2283 -7.2251 -5.8562 -5.8046 -5.1500 -5.1062 -5.0200 -4.9759 -3.7862 -3.7273 -3.2223 -3.1965 -3.1065 -3.1026 -0.0448 -0.0318 -0.0007 0.0017 1.4917 1.5034 1.6042 1.6059 2.6730 2.6748 3.6803 3.6883 9.8199 9.8248 9.8879 9.8891 10.6150 10.6159 11.5954 11.6059 k = 0.5140 0.4846 0.1812 ( 3214 PWs) bands (ev): -22.0001 -22.0000 -20.9704 -20.9704 -16.7753 -16.7753 -16.7379 -16.7378 -7.2422 -7.2388 -5.8591 -5.8057 -5.1536 -5.1089 -5.0269 -4.9808 -3.7758 -3.7131 -3.2120 -3.1828 -3.1020 -3.0975 -0.0464 -0.0329 -0.0040 -0.0015 1.4997 1.5118 1.6051 1.6069 2.6798 2.6816 3.6896 3.6978 9.8202 9.8257 9.8730 9.8744 10.5776 10.5791 11.6219 11.6328 k = 0.5148 0.4854 0.1951 ( 3211 PWs) bands (ev): -21.9991 -21.9990 -20.9700 -20.9700 -16.7751 -16.7751 -16.7399 -16.7398 -7.2559 -7.2525 -5.8620 -5.8072 -5.1572 -5.1120 -5.0338 -4.9860 -3.7646 -3.6985 -3.2018 -3.1693 -3.0974 -3.0921 -0.0482 -0.0343 -0.0073 -0.0047 1.5079 1.5203 1.6060 1.6078 2.6867 2.6884 3.6990 3.7074 9.8177 9.8236 9.8592 9.8605 10.5410 10.5431 11.6488 11.6599 k = 0.5156 0.4861 0.2091 ( 3212 PWs) bands (ev): -21.9980 -21.9980 -20.9697 -20.9697 -16.7750 -16.7749 -16.7419 -16.7418 -7.2694 -7.2660 -5.8648 -5.8091 -5.1606 -5.1153 -5.0407 -4.9915 -3.7527 -3.6839 -3.1919 -3.1562 -3.0927 -3.0866 -0.0500 -0.0359 -0.0106 -0.0078 1.5163 1.5288 1.6069 1.6088 2.6935 2.6953 3.7085 3.7170 9.8117 9.8176 9.8472 9.8479 10.5054 10.5081 11.6758 11.6871 k = 0.5164 0.4869 0.2230 ( 3208 PWs) bands (ev): -21.9970 -21.9970 -20.9693 -20.9693 -16.7749 -16.7748 -16.7438 -16.7437 -7.2826 -7.2792 -5.8675 -5.8113 -5.1639 -5.1187 -5.0474 -4.9974 -3.7403 -3.6692 -3.1823 -3.1437 -3.0877 -3.0808 -0.0520 -0.0377 -0.0137 -0.0109 1.5246 1.5373 1.6078 1.6098 2.7004 2.7022 3.7180 3.7265 9.8023 9.8075 9.8368 9.8372 10.4711 10.4744 11.7030 11.7145 k = 0.5173 0.4877 0.2369 ( 3207 PWs) bands (ev): -21.9960 -21.9960 -20.9690 -20.9690 -16.7748 -16.7748 -16.7456 -16.7455 -7.2954 -7.2920 -5.8700 -5.8137 -5.1669 -5.1223 -5.0541 -5.0036 -3.7274 -3.6546 -3.1730 -3.1319 -3.0825 -3.0750 -0.0541 -0.0398 -0.0167 -0.0140 1.5330 1.5457 1.6087 1.6107 2.7072 2.7090 3.7274 3.7359 9.7903 9.7948 9.8264 9.8280 10.4385 10.4422 11.7301 11.7416 k = 0.5181 0.4885 0.2509 ( 3209 PWs) bands (ev): -21.9951 -21.9951 -20.9686 -20.9686 -16.7748 -16.7748 -16.7474 -16.7473 -7.3078 -7.3044 -5.8723 -5.8165 -5.1696 -5.1258 -5.0607 -5.0103 -3.7141 -3.6404 -3.1641 -3.1212 -3.0770 -3.0691 -0.0561 -0.0421 -0.0195 -0.0169 1.5412 1.5539 1.6095 1.6117 2.7139 2.7156 3.7367 3.7450 9.7770 9.7809 9.8158 9.8181 10.4077 10.4118 11.7569 11.7685 k = 0.5189 0.4892 0.2648 ( 3209 PWs) bands (ev): -21.9942 -21.9941 -20.9683 -20.9683 -16.7749 -16.7748 -16.7490 -16.7489 -7.3196 -7.3163 -5.8744 -5.8194 -5.1718 -5.1292 -5.0672 -5.0173 -3.7005 -3.6266 -3.1557 -3.1116 -3.0710 -3.0632 -0.0582 -0.0445 -0.0222 -0.0198 1.5493 1.5619 1.6103 1.6126 2.7204 2.7221 3.7456 3.7538 9.7631 9.7668 9.8043 9.8071 10.3790 10.3833 11.7833 11.7948 k = 0.5197 0.4900 0.2788 ( 3211 PWs) bands (ev): -21.9933 -21.9933 -20.9680 -20.9680 -16.7750 -16.7749 -16.7504 -16.7504 -7.3308 -7.3277 -5.8761 -5.8225 -5.1735 -5.1324 -5.0735 -5.0246 -3.6868 -3.6134 -3.1477 -3.1033 -3.0647 -3.0573 -0.0603 -0.0471 -0.0247 -0.0225 1.5571 1.5695 1.6111 1.6134 2.7267 2.7283 3.7542 3.7622 9.7492 9.7528 9.7918 9.7948 10.3524 10.3569 11.8091 11.8204 k = 0.5205 0.4908 0.2927 ( 3215 PWs) bands (ev): -21.9925 -21.9924 -20.9676 -20.9676 -16.7752 -16.7751 -16.7518 -16.7517 -7.3414 -7.3384 -5.8776 -5.8258 -5.1747 -5.1355 -5.0797 -5.0322 -3.6731 -3.6009 -3.1402 -3.0964 -3.0580 -3.0515 -0.0623 -0.0497 -0.0270 -0.0251 1.5646 1.5768 1.6119 1.6143 2.7327 2.7343 3.7624 3.7701 9.7355 9.7392 9.7786 9.7815 10.3281 10.3326 11.8339 11.8449 k = 0.5214 0.4916 0.3066 ( 3217 PWs) bands (ev): -21.9917 -21.9917 -20.9673 -20.9673 -16.7754 -16.7753 -16.7529 -16.7529 -7.3513 -7.3485 -5.8787 -5.8292 -5.1752 -5.1382 -5.0858 -5.0400 -3.6595 -3.5893 -3.1332 -3.0907 -3.0512 -3.0458 -0.0642 -0.0523 -0.0292 -0.0275 1.5717 1.5835 1.6127 1.6152 2.7384 2.7399 3.7700 3.7774 9.7223 9.7261 9.7649 9.7676 10.3060 10.3104 11.8575 11.8681 k = 0.5222 0.4923 0.3206 ( 3215 PWs) bands (ev): -21.9910 -21.9909 -20.9671 -20.9671 -16.7757 -16.7756 -16.7540 -16.7539 -7.3605 -7.3578 -5.8795 -5.8327 -5.1751 -5.1405 -5.0916 -5.0480 -3.6462 -3.5787 -3.1267 -3.0862 -3.0445 -3.0404 -0.0660 -0.0549 -0.0311 -0.0298 1.5783 1.5897 1.6135 1.6160 2.7438 2.7451 3.7771 3.7840 9.7097 9.7137 9.7512 9.7534 10.2861 10.2904 11.8796 11.8897 k = 0.5230 0.4931 0.3345 ( 3217 PWs) bands (ev): -21.9903 -21.9903 -20.9668 -20.9668 -16.7760 -16.7759 -16.7548 -16.7548 -7.3688 -7.3664 -5.8799 -5.8361 -5.1743 -5.1425 -5.0972 -5.0560 -3.6333 -3.5692 -3.1206 -3.0826 -3.0382 -3.0353 -0.0676 -0.0574 -0.0330 -0.0319 1.5844 1.5951 1.6144 1.6169 2.7487 2.7500 3.7835 3.7899 9.6977 9.7020 9.7379 9.7396 10.2684 10.2724 11.9000 11.9094 k = 0.5238 0.4939 0.3484 ( 3222 PWs) bands (ev): -21.9898 -21.9897 -20.9665 -20.9665 -16.7763 -16.7762 -16.7555 -16.7555 -7.3764 -7.3741 -5.8799 -5.8396 -5.1728 -5.1441 -5.1024 -5.0641 -3.6209 -3.5610 -3.1150 -3.0798 -3.0324 -3.0306 -0.0691 -0.0597 -0.0346 -0.0337 1.5898 1.5997 1.6154 1.6177 2.7532 2.7544 3.7891 3.7950 9.6865 9.6909 9.7255 9.7266 10.2527 10.2564 11.9184 11.9270 k = 0.5247 0.4947 0.3624 ( 3220 PWs) bands (ev): -21.9893 -21.9892 -20.9663 -20.9663 -16.7766 -16.7765 -16.7561 -16.7561 -7.3831 -7.3811 -5.8795 -5.8429 -5.1706 -5.1452 -5.1074 -5.0720 -3.6092 -3.5541 -3.1098 -3.0778 -3.0272 -3.0264 -0.0703 -0.0619 -0.0360 -0.0354 1.5944 1.6034 1.6167 1.6187 2.7573 2.7583 3.7939 3.7993 9.6763 9.6807 9.7143 9.7149 10.2390 10.2423 11.9345 11.9423 k = 0.5255 0.4954 0.3763 ( 3225 PWs) bands (ev): -21.9889 -21.9888 -20.9661 -20.9661 -16.7769 -16.7769 -16.7565 -16.7565 -7.3889 -7.3871 -5.8787 -5.8462 -5.1676 -5.1458 -5.1120 -5.0798 -3.5983 -3.5486 -3.1052 -3.0766 -3.0228 -3.0226 -0.0713 -0.0638 -0.0372 -0.0368 1.5983 1.6059 1.6181 1.6196 2.7608 2.7617 3.7978 3.8026 9.6671 9.6714 9.7046 9.7049 10.2271 10.2300 11.9481 11.9550 k = 0.5263 0.4962 0.3902 ( 3231 PWs) bands (ev): -21.9885 -21.9885 -20.9660 -20.9660 -16.7772 -16.7771 -16.7568 -16.7568 -7.3938 -7.3923 -5.8775 -5.8493 -5.1640 -5.1459 -5.1162 -5.0874 -3.5882 -3.5446 -3.1010 -3.0759 -3.0195 -3.0193 -0.0719 -0.0655 -0.0383 -0.0379 1.6013 1.6076 1.6197 1.6206 2.7638 2.7646 3.8007 3.8049 9.6593 9.6633 9.6967 9.6968 10.2171 10.2196 11.9591 11.9651 k = 0.5263 0.4962 0.3902 ( 3231 PWs) bands (ev): -21.9885 -21.9885 -20.9660 -20.9660 -16.7772 -16.7771 -16.7568 -16.7568 -7.3938 -7.3923 -5.8775 -5.8493 -5.1640 -5.1459 -5.1162 -5.0874 -3.5882 -3.5446 -3.1010 -3.0759 -3.0195 -3.0193 -0.0719 -0.0655 -0.0383 -0.0379 1.6013 1.6076 1.6197 1.6206 2.7638 2.7646 3.8007 3.8049 9.6593 9.6633 9.6967 9.6968 10.2171 10.2196 11.9591 11.9651 k = 0.5210 0.4913 0.4014 ( 3235 PWs) bands (ev): -21.9882 -21.9882 -20.9658 -20.9658 -16.7775 -16.7774 -16.7571 -16.7571 -7.3986 -7.3974 -5.8757 -5.8528 -5.1590 -5.1456 -5.1208 -5.0961 -3.5774 -3.5416 -3.0965 -3.0757 -3.0163 -3.0162 -0.0724 -0.0673 -0.0392 -0.0390 1.6039 1.6088 1.6216 1.6220 2.7667 2.7674 3.8034 3.8068 9.6517 9.6549 9.6888 9.6888 10.2073 10.2093 11.9696 11.9744 k = 0.5158 0.4863 0.4125 ( 3241 PWs) bands (ev): -21.9880 -21.9880 -20.9657 -20.9657 -16.7777 -16.7776 -16.7574 -16.7574 -7.4023 -7.4014 -5.8737 -5.8563 -5.1535 -5.1448 -5.1248 -5.1046 -3.5677 -3.5403 -3.0923 -3.0762 -3.0138 -3.0138 -0.0728 -0.0689 -0.0400 -0.0399 1.6060 1.6095 1.6230 1.6232 2.7691 2.7696 3.8056 3.8082 9.6458 9.6482 9.6826 9.6826 10.1998 10.2013 11.9779 11.9815 k = 0.5105 0.4813 0.4237 ( 3243 PWs) bands (ev): -21.9878 -21.9878 -20.9656 -20.9656 -16.7778 -16.7778 -16.7575 -16.7575 -7.4050 -7.4044 -5.8713 -5.8596 -5.1478 -5.1436 -5.1280 -5.1128 -3.5593 -3.5408 -3.0883 -3.0774 -3.0120 -3.0120 -0.0728 -0.0703 -0.0406 -0.0406 1.6076 1.6099 1.6241 1.6241 2.7708 2.7711 3.8074 3.8091 9.6417 9.6433 9.6781 9.6781 10.1945 10.1955 11.9840 11.9864 k = 0.5053 0.4764 0.4348 ( 3252 PWs) bands (ev): -21.9877 -21.9877 -20.9655 -20.9655 -16.7779 -16.7779 -16.7576 -16.7576 -7.4065 -7.4062 -5.8687 -5.8628 -5.1431 -5.1422 -5.1293 -5.1204 -3.5524 -3.5430 -3.0848 -3.0793 -3.0109 -3.0109 -0.0726 -0.0713 -0.0410 -0.0409 1.6088 1.6099 1.6247 1.6247 2.7718 2.7720 3.8086 3.8094 9.6393 9.6401 9.6753 9.6753 10.1914 10.1919 11.9879 11.9891 k = 0.5000 0.4714 0.4459 ( 3252 PWs) bands (ev): -21.9877 -21.9877 -20.9655 -20.9655 -16.7779 -16.7779 -16.7576 -16.7576 -7.4069 -7.4069 -5.8659 -5.8659 -5.1414 -5.1414 -5.1266 -5.1266 -3.5469 -3.5469 -3.0818 -3.0818 -3.0106 -3.0106 -0.0721 -0.0721 -0.0411 -0.0411 1.6096 1.6096 1.6249 1.6249 2.7723 2.7723 3.8092 3.8092 9.6388 9.6388 9.6744 9.6744 10.1906 10.1906 11.9896 11.9896 k = 0.5000-0.0294-0.0279 ( 3158 PWs) bands (ev): -22.0335 -22.0335 -20.9897 -20.9897 -16.7395 -16.7395 -16.6818 -16.6818 -7.0472 -7.0472 -5.7208 -5.7208 -5.0611 -5.0611 -4.8589 -4.8589 -3.8152 -3.8152 -3.5889 -3.5889 -3.1347 -3.1347 0.0592 0.0592 0.2523 0.2523 1.2164 1.2164 1.3504 1.3504 2.4159 2.4159 3.3221 3.3221 10.1912 10.1912 10.9160 10.9160 10.9552 10.9552 11.4697 11.4697 k = 0.5011-0.0194-0.0184 ( 3164 PWs) bands (ev): -22.0335 -22.0335 -20.9897 -20.9897 -16.7396 -16.7395 -16.6819 -16.6819 -7.0486 -7.0464 -5.7267 -5.7152 -5.0664 -5.0559 -4.8594 -4.8586 -3.8154 -3.8146 -3.5885 -3.5884 -3.1355 -3.1342 0.0590 0.0593 0.2519 0.2519 1.2169 1.2170 1.3505 1.3508 2.4163 2.4164 3.3224 3.3225 10.1906 10.1906 10.9100 10.9180 10.9535 10.9616 11.4627 11.4639 k = 0.5022-0.0094-0.0089 ( 3165 PWs) bands (ev): -22.0333 -22.0333 -20.9896 -20.9896 -16.7397 -16.7397 -16.6821 -16.6821 -7.0507 -7.0463 -5.7325 -5.7097 -5.0718 -5.0510 -4.8601 -4.8584 -3.8152 -3.8137 -3.5870 -3.5868 -3.1367 -3.1342 0.0586 0.0591 0.2506 0.2506 1.2184 1.2185 1.3512 1.3516 2.4175 2.4177 3.3235 3.3238 10.1888 10.1890 10.9022 10.9146 10.9579 10.9705 11.4452 11.4473 k = 0.5034 0.0006 0.0006 ( 3172 PWs) bands (ev): -22.0331 -22.0331 -20.9895 -20.9894 -16.7399 -16.7399 -16.6826 -16.6826 -7.0534 -7.0469 -5.7383 -5.7045 -5.0772 -5.0465 -4.8611 -4.8585 -3.8145 -3.8123 -3.5846 -3.5843 -3.1383 -3.1346 0.0580 0.0588 0.2484 0.2485 1.2208 1.2209 1.3522 1.3530 2.4196 2.4199 3.3253 3.3258 10.1859 10.1861 10.8936 10.9079 10.9663 10.9809 11.4207 11.4232 k = 0.5045 0.0107 0.0101 ( 3174 PWs) bands (ev): -22.0328 -22.0328 -20.9892 -20.9892 -16.7403 -16.7402 -16.6831 -16.6831 -7.0567 -7.0482 -5.7441 -5.6997 -5.0824 -5.0423 -4.8624 -4.8587 -3.8135 -3.8106 -3.5812 -3.5808 -3.1402 -3.1353 0.0573 0.0583 0.2455 0.2455 1.2242 1.2244 1.3538 1.3548 2.4225 2.4229 3.3280 3.3286 10.1820 10.1822 10.8846 10.8996 10.9769 10.9923 11.3916 11.3943 k = 0.5056 0.0207 0.0196 ( 3176 PWs) bands (ev): -22.0325 -22.0324 -20.9889 -20.9889 -16.7407 -16.7407 -16.6839 -16.6839 -7.0606 -7.0502 -5.7497 -5.6954 -5.0873 -5.0387 -4.8640 -4.8591 -3.8120 -3.8086 -3.5768 -3.5763 -3.1424 -3.1363 0.0563 0.0575 0.2417 0.2418 1.2285 1.2287 1.3559 1.3571 2.4263 2.4268 3.3314 3.3321 10.1771 10.1773 10.8752 10.8904 10.9888 11.0046 11.3593 11.3620 k = 0.5067 0.0307 0.0291 ( 3177 PWs) bands (ev): -22.0320 -22.0320 -20.9886 -20.9886 -16.7412 -16.7412 -16.6848 -16.6848 -7.0651 -7.0529 -5.7551 -5.6916 -5.0919 -5.0356 -4.8659 -4.8598 -3.8101 -3.8063 -3.5714 -3.5709 -3.1448 -3.1375 0.0551 0.0566 0.2372 0.2372 1.2338 1.2340 1.3585 1.3600 2.4309 2.4314 3.3355 3.3365 10.1713 10.1715 10.8655 10.8805 11.0018 11.0178 11.3246 11.3272 k = 0.5078 0.0408 0.0386 ( 3181 PWs) bands (ev): -22.0315 -22.0314 -20.9882 -20.9882 -16.7418 -16.7417 -16.6859 -16.6859 -7.0701 -7.0563 -5.7602 -5.6884 -5.0961 -5.0332 -4.8682 -4.8606 -3.8078 -3.8037 -3.5652 -3.5645 -3.1473 -3.1390 0.0537 0.0555 0.2320 0.2320 1.2398 1.2401 1.3616 1.3633 2.4362 2.4368 3.3404 3.3416 10.1647 10.1649 10.8552 10.8700 11.0156 11.0317 11.2879 11.2903 k = 0.5090 0.0508 0.0481 ( 3180 PWs) bands (ev): -22.0308 -22.0308 -20.9878 -20.9878 -16.7425 -16.7424 -16.6871 -16.6871 -7.0757 -7.0604 -5.7650 -5.6859 -5.0998 -5.0313 -4.8709 -4.8618 -3.8052 -3.8010 -3.5580 -3.5573 -3.1499 -3.1405 0.0520 0.0541 0.2261 0.2261 1.2467 1.2470 1.3652 1.3672 2.4422 2.4430 3.3461 3.3474 10.1574 10.1574 10.8444 10.8589 11.0302 11.0464 11.2493 11.2515 k = 0.5101 0.0608 0.0575 ( 3184 PWs) bands (ev): -22.0302 -22.0301 -20.9873 -20.9873 -16.7433 -16.7432 -16.6885 -16.6884 -7.0817 -7.0652 -5.7695 -5.6842 -5.1028 -5.0300 -4.8740 -4.8634 -3.8021 -3.7981 -3.5499 -3.5491 -3.1524 -3.1420 0.0501 0.0525 0.2196 0.2197 1.2543 1.2546 1.3693 1.3716 2.4490 2.4498 3.3524 3.3540 10.1493 10.1494 10.8328 10.8470 11.0454 11.0618 11.2092 11.2110 k = 0.5112 0.0709 0.0670 ( 3184 PWs) bands (ev): -22.0294 -22.0294 -20.9867 -20.9867 -16.7441 -16.7440 -16.6900 -16.6899 -7.0882 -7.0706 -5.7737 -5.6832 -5.1053 -5.0294 -4.8775 -4.8653 -3.7988 -3.7950 -3.5410 -3.5401 -3.1549 -3.1435 0.0479 0.0507 0.2126 0.2126 1.2627 1.2630 1.3739 1.3765 2.4563 2.4573 3.3595 3.3613 10.1406 10.1409 10.8206 10.8343 11.0609 11.0779 11.1678 11.1688 k = 0.5123 0.0809 0.0765 ( 3190 PWs) bands (ev): -22.0285 -22.0285 -20.9861 -20.9861 -16.7450 -16.7448 -16.6916 -16.6916 -7.0952 -7.0767 -5.7775 -5.6831 -5.1071 -5.0294 -4.8815 -4.8677 -3.7951 -3.7919 -3.5313 -3.5303 -3.1571 -3.1449 0.0455 0.0486 0.2050 0.2051 1.2717 1.2720 1.3790 1.3819 2.4643 2.4653 3.3673 3.3693 10.1313 10.1318 10.8075 10.8208 11.0752 11.0941 11.1257 11.1268 k = 0.5134 0.0909 0.0860 ( 3186 PWs) bands (ev): -22.0276 -22.0276 -20.9855 -20.9855 -16.7459 -16.7458 -16.6934 -16.6933 -7.1025 -7.0834 -5.7809 -5.6838 -5.1082 -5.0299 -4.8859 -4.8707 -3.7911 -3.7888 -3.5208 -3.5196 -3.1590 -3.1459 0.0428 0.0463 0.1971 0.1971 1.2813 1.2816 1.3846 1.3878 2.4729 2.4740 3.3758 3.3781 10.1215 10.1224 10.7936 10.8063 11.0689 11.0784 11.1056 11.1136 k = 0.5145 0.1010 0.0955 ( 3190 PWs) bands (ev): -22.0267 -22.0266 -20.9848 -20.9848 -16.7469 -16.7468 -16.6953 -16.6952 -7.1102 -7.0907 -5.7840 -5.6854 -5.1087 -5.0310 -4.8907 -4.8742 -3.7868 -3.7857 -3.5096 -3.5082 -3.1605 -3.1467 0.0398 0.0437 0.1887 0.1887 1.2914 1.2917 1.3907 1.3942 2.4819 2.4831 3.3849 3.3875 10.1113 10.1125 10.7787 10.7909 11.0277 11.0323 11.1186 11.1313 k = 0.5157 0.1110 0.1050 ( 3188 PWs) bands (ev): -22.0256 -22.0256 -20.9841 -20.9841 -16.7479 -16.7478 -16.6973 -16.6972 -7.1183 -7.0985 -5.7868 -5.6878 -5.1086 -5.0326 -4.8960 -4.8784 -3.7827 -3.7823 -3.4976 -3.4961 -3.1616 -3.1470 0.0366 0.0409 0.1801 0.1801 1.3020 1.3023 1.3973 1.4011 2.4914 2.4926 3.3946 3.3975 10.1007 10.1022 10.7628 10.7744 10.9809 10.9846 11.1365 11.1501 k = 0.5168 0.1210 0.1145 ( 3190 PWs) bands (ev): -22.0245 -22.0245 -20.9834 -20.9834 -16.7490 -16.7489 -16.6994 -16.6993 -7.1267 -7.1069 -5.7892 -5.6911 -5.1078 -5.0346 -4.9017 -4.8832 -3.7797 -3.7775 -3.4850 -3.4833 -3.1622 -3.1469 0.0332 0.0378 0.1711 0.1711 1.3130 1.3133 1.4043 1.4085 2.5013 2.5026 3.4050 3.4082 10.0897 10.0916 10.7459 10.7569 10.9324 10.9356 11.1557 11.1698 k = 0.5179 0.1310 0.1240 ( 3188 PWs) bands (ev): -22.0234 -22.0234 -20.9826 -20.9826 -16.7501 -16.7500 -16.7015 -16.7015 -7.1354 -7.1157 -5.7913 -5.6952 -5.1065 -5.0371 -4.9078 -4.8887 -3.7768 -3.7725 -3.4718 -3.4699 -3.1623 -3.1462 0.0295 0.0346 0.1619 0.1620 1.3244 1.3247 1.4117 1.4162 2.5115 2.5129 3.4160 3.4195 10.0783 10.0806 10.7280 10.7384 10.8827 10.8857 11.1760 11.1902 k = 0.5190 0.1411 0.1334 ( 3194 PWs) bands (ev): -22.0222 -22.0222 -20.9819 -20.9818 -16.7513 -16.7511 -16.7038 -16.7038 -7.1444 -7.1250 -5.7931 -5.7001 -5.1048 -5.0400 -4.9142 -4.8948 -3.7740 -3.7672 -3.4580 -3.4559 -3.1617 -3.1450 0.0256 0.0311 0.1526 0.1527 1.3362 1.3363 1.4196 1.4243 2.5220 2.5235 3.4276 3.4314 10.0665 10.0693 10.7090 10.7189 10.8320 10.8350 11.1970 11.2114 k = 0.5201 0.1511 0.1429 ( 3194 PWs) bands (ev): -22.0209 -22.0209 -20.9811 -20.9811 -16.7524 -16.7522 -16.7062 -16.7061 -7.1536 -7.1347 -5.7947 -5.7058 -5.1027 -5.0434 -4.9209 -4.9016 -3.7712 -3.7617 -3.4437 -3.4414 -3.1606 -3.1431 0.0215 0.0274 0.1432 0.1433 1.3481 1.3483 1.4277 1.4328 2.5328 2.5343 3.4398 3.4439 10.0543 10.0576 10.6890 10.6984 10.7806 10.7837 11.2189 11.2334 k = 0.5213 0.1611 0.1524 ( 3194 PWs) bands (ev): -22.0196 -22.0196 -20.9803 -20.9803 -16.7536 -16.7534 -16.7086 -16.7085 -7.1630 -7.1447 -5.7961 -5.7121 -5.1003 -5.0470 -4.9279 -4.9090 -3.7685 -3.7559 -3.4290 -3.4264 -3.1588 -3.1407 0.0172 0.0236 0.1336 0.1339 1.3603 1.3604 1.4362 1.4416 2.5437 2.5452 3.4524 3.4569 10.0417 10.0456 10.6678 10.6771 10.7286 10.7324 11.2417 11.2562 k = 0.5224 0.1712 0.1619 ( 3190 PWs) bands (ev): -22.0183 -22.0183 -20.9795 -20.9795 -16.7547 -16.7545 -16.7110 -16.7110 -7.1725 -7.1551 -5.7973 -5.7190 -5.0978 -5.0510 -4.9351 -4.9170 -3.7658 -3.7499 -3.4139 -3.4109 -3.1565 -3.1377 0.0128 0.0197 0.1241 0.1244 1.3727 1.3727 1.4450 1.4506 2.5548 2.5564 3.4656 3.4704 10.0286 10.0332 10.6444 10.6548 10.6766 10.6822 11.2654 11.2799 k = 0.5235 0.1812 0.1714 ( 3192 PWs) bands (ev): -22.0169 -22.0169 -20.9787 -20.9787 -16.7559 -16.7557 -16.7135 -16.7135 -7.1823 -7.1657 -5.7984 -5.7265 -5.0952 -5.0554 -4.9424 -4.9255 -3.7631 -3.7437 -3.3984 -3.3951 -3.1536 -3.1341 0.0083 0.0156 0.1146 0.1149 1.3851 1.3852 1.4539 1.4598 2.5659 2.5675 3.4793 3.4844 10.0152 10.0203 10.6132 10.6223 10.6340 10.6390 11.2900 11.3046 k = 0.5246 0.1912 0.1809 ( 3194 PWs) bands (ev): -22.0156 -22.0155 -20.9779 -20.9779 -16.7571 -16.7568 -16.7160 -16.7160 -7.1921 -7.1765 -5.7995 -5.7344 -5.0928 -5.0601 -4.9497 -4.9344 -3.7603 -3.7372 -3.3827 -3.3790 -3.1501 -3.1300 0.0037 0.0115 0.1051 0.1056 1.3975 1.3977 1.4630 1.4692 2.5770 2.5787 3.4934 3.4988 10.0013 10.0070 10.5674 10.5704 10.6100 10.6102 11.3155 11.3301 k = 0.5257 0.2013 0.1904 ( 3197 PWs) bands (ev): -22.0141 -22.0141 -20.9771 -20.9771 -16.7582 -16.7580 -16.7186 -16.7185 -7.2020 -7.1874 -5.8005 -5.7427 -5.0906 -5.0651 -4.9570 -4.9437 -3.7573 -3.7303 -3.3668 -3.3626 -3.1461 -3.1254 -0.0009 0.0073 0.0957 0.0962 1.4100 1.4102 1.4722 1.4786 2.5882 2.5899 3.5079 3.5136 9.9869 9.9933 10.5166 10.5180 10.5860 10.5869 11.3419 11.3565 k = 0.5269 0.2113 0.1999 ( 3205 PWs) bands (ev): -22.0127 -22.0127 -20.9763 -20.9763 -16.7593 -16.7591 -16.7211 -16.7211 -7.2119 -7.1985 -5.8015 -5.7513 -5.0888 -5.0704 -4.9642 -4.9532 -3.7541 -3.7232 -3.3507 -3.3460 -3.1417 -3.1205 -0.0056 0.0031 0.0864 0.0871 1.4224 1.4227 1.4814 1.4881 2.5992 2.6009 3.5228 3.5288 9.9721 9.9791 10.4651 10.4659 10.5629 10.5636 11.3692 11.3837 k = 0.5280 0.2213 0.2093 ( 3200 PWs) bands (ev): -22.0113 -22.0112 -20.9755 -20.9755 -16.7604 -16.7602 -16.7237 -16.7236 -7.2219 -7.2096 -5.8025 -5.7601 -5.0875 -5.0759 -4.9712 -4.9629 -3.7506 -3.7158 -3.3345 -3.3293 -3.1369 -3.1151 -0.0102 -0.0011 0.0773 0.0781 1.4347 1.4351 1.4906 1.4975 2.6102 2.6119 3.5379 3.5442 9.9569 9.9644 10.4137 10.4142 10.5402 10.5404 11.3974 11.4118 k = 0.5291 0.2313 0.2188 ( 3198 PWs) bands (ev): -22.0098 -22.0098 -20.9748 -20.9748 -16.7615 -16.7613 -16.7262 -16.7261 -7.2319 -7.2208 -5.8036 -5.7690 -5.0868 -5.0818 -4.9780 -4.9727 -3.7468 -3.7081 -3.3183 -3.3125 -3.1317 -3.1095 -0.0148 -0.0053 0.0683 0.0692 1.4469 1.4474 1.4998 1.5068 2.6209 2.6227 3.5534 3.5599 9.9413 9.9493 10.3629 10.3632 10.5176 10.5180 11.4263 11.4407 k = 0.5302 0.2414 0.2283 ( 3200 PWs) bands (ev): -22.0084 -22.0083 -20.9741 -20.9740 -16.7626 -16.7624 -16.7287 -16.7286 -7.2419 -7.2320 -5.8048 -5.7780 -5.0879 -5.0868 -4.9844 -4.9825 -3.7426 -3.7001 -3.3022 -3.2958 -3.1263 -3.1037 -0.0194 -0.0094 0.0596 0.0606 1.4589 1.4596 1.5088 1.5159 2.6315 2.6333 3.5690 3.5758 9.9253 9.9338 10.3128 10.3131 10.4951 10.4962 11.4560 11.4702 k = 0.5313 0.2514 0.2378 ( 3200 PWs) bands (ev): -22.0069 -22.0069 -20.9734 -20.9733 -16.7636 -16.7634 -16.7311 -16.7310 -7.2518 -7.2431 -5.8060 -5.7869 -5.0942 -5.0876 -4.9922 -4.9905 -3.7379 -3.6917 -3.2863 -3.2791 -3.1207 -3.0978 -0.0238 -0.0134 0.0511 0.0523 1.4706 1.4715 1.5177 1.5249 2.6419 2.6437 3.5848 3.5918 9.9090 9.9179 10.2638 10.2639 10.4733 10.4750 11.4863 11.5004 k = 0.5325 0.2614 0.2473 ( 3200 PWs) bands (ev): -22.0055 -22.0055 -20.9727 -20.9727 -16.7646 -16.7644 -16.7335 -16.7334 -7.2616 -7.2541 -5.8074 -5.7958 -5.1008 -5.0892 -5.0017 -4.9961 -3.7327 -3.6831 -3.2706 -3.2626 -3.1148 -3.0918 -0.0281 -0.0173 0.0429 0.0442 1.4821 1.4831 1.5264 1.5336 2.6520 2.6538 3.6007 3.6078 9.8924 9.9017 10.2158 10.2159 10.4521 10.4544 11.5171 11.5311 k = 0.5336 0.2715 0.2568 ( 3198 PWs) bands (ev): -22.0041 -22.0040 -20.9720 -20.9720 -16.7656 -16.7654 -16.7358 -16.7357 -7.2713 -7.2649 -5.8090 -5.8044 -5.1074 -5.0915 -5.0110 -5.0014 -3.7270 -3.6742 -3.2551 -3.2463 -3.1089 -3.0858 -0.0322 -0.0211 0.0349 0.0364 1.4933 1.4945 1.5347 1.5419 2.6618 2.6635 3.6165 3.6238 9.8756 9.8853 10.1692 10.1692 10.4318 10.4346 11.5484 11.5622 k = 0.5347 0.2815 0.2663 ( 3200 PWs) bands (ev): -22.0027 -22.0027 -20.9714 -20.9714 -16.7666 -16.7664 -16.7380 -16.7380 -7.2809 -7.2756 -5.8128 -5.8107 -5.1141 -5.0946 -5.0200 -5.0064 -3.7207 -3.6651 -3.2401 -3.2302 -3.1029 -3.0799 -0.0362 -0.0248 0.0272 0.0288 1.5042 1.5056 1.5428 1.5499 2.6712 2.6730 3.6323 3.6398 9.8588 9.8687 10.1239 10.1240 10.4122 10.4155 11.5799 11.5935 k = 0.5358 0.2915 0.2758 ( 3197 PWs) bands (ev): -22.0013 -22.0013 -20.9708 -20.9708 -16.7675 -16.7673 -16.7402 -16.7401 -7.2903 -7.2860 -5.8209 -5.8126 -5.1208 -5.0982 -5.0287 -5.0112 -3.7139 -3.6558 -3.2255 -3.2145 -3.0968 -3.0742 -0.0400 -0.0284 0.0199 0.0217 1.5146 1.5163 1.5506 1.5576 2.6803 2.6821 3.6479 3.6555 9.8420 9.8520 10.0802 10.0804 10.3936 10.3973 11.6115 11.6249 k = 0.5369 0.3016 0.2853 ( 3196 PWs) bands (ev): -22.0000 -22.0000 -20.9703 -20.9703 -16.7684 -16.7682 -16.7422 -16.7422 -7.2995 -7.2962 -5.8287 -5.8146 -5.1274 -5.1022 -5.0370 -5.0158 -3.7067 -3.6464 -3.2115 -3.1993 -3.0907 -3.0687 -0.0437 -0.0318 0.0129 0.0148 1.5246 1.5265 1.5580 1.5647 2.6891 2.6908 3.6633 3.6709 9.8253 9.8354 10.0383 10.0385 10.3760 10.3799 11.6431 11.6562 k = 0.5381 0.3116 0.2947 ( 3199 PWs) bands (ev): -21.9987 -21.9987 -20.9698 -20.9698 -16.7693 -16.7691 -16.7441 -16.7441 -7.3085 -7.3061 -5.8360 -5.8167 -5.1338 -5.1066 -5.0450 -5.0204 -3.6989 -3.6369 -3.1981 -3.1846 -3.0847 -3.0634 -0.0471 -0.0351 0.0063 0.0083 1.5341 1.5364 1.5650 1.5715 2.6974 2.6991 3.6783 3.6859 9.8089 9.8190 9.9982 9.9984 10.3592 10.3634 11.6744 11.6873 k = 0.5392 0.3216 0.3042 ( 3210 PWs) bands (ev): -21.9975 -21.9975 -20.9693 -20.9693 -16.7701 -16.7699 -16.7459 -16.7459 -7.3173 -7.3157 -5.8428 -5.8190 -5.1399 -5.1111 -5.0527 -5.0251 -3.6907 -3.6274 -3.1854 -3.1704 -3.0786 -3.0583 -0.0503 -0.0382 0.0001 0.0022 1.5431 1.5457 1.5716 1.5778 2.7053 2.7070 3.6929 3.7005 9.7928 9.8029 9.9600 9.9604 10.3434 10.3477 11.7053 11.7178 k = 0.5403 0.3316 0.3137 ( 3211 PWs) bands (ev): -21.9963 -21.9963 -20.9688 -20.9688 -16.7710 -16.7708 -16.7476 -16.7476 -7.3258 -7.3249 -5.8490 -5.8214 -5.1456 -5.1157 -5.0600 -5.0298 -3.6821 -3.6180 -3.1735 -3.1570 -3.0726 -3.0536 -0.0533 -0.0412 -0.0057 -0.0035 1.5516 1.5546 1.5779 1.5835 2.7128 2.7144 3.7070 3.7145 9.7772 9.7872 9.9240 9.9244 10.3285 10.3329 11.7355 11.7477 k = 0.5414 0.3417 0.3232 ( 3213 PWs) bands (ev): -21.9952 -21.9952 -20.9684 -20.9684 -16.7717 -16.7716 -16.7491 -16.7491 -7.3339 -7.3337 -5.8548 -5.8240 -5.1508 -5.1202 -5.0670 -5.0347 -3.6733 -3.6087 -3.1625 -3.1443 -3.0666 -3.0491 -0.0562 -0.0441 -0.0110 -0.0088 1.5594 1.5629 1.5838 1.5888 2.7199 2.7214 3.7205 3.7278 9.7622 9.7720 9.8901 9.8906 10.3144 10.3189 11.7649 11.7767 k = 0.5425 0.3517 0.3327 ( 3217 PWs) bands (ev): -21.9942 -21.9942 -20.9680 -20.9680 -16.7725 -16.7723 -16.7505 -16.7505 -7.3421 -7.3418 -5.8599 -5.8266 -5.1555 -5.1245 -5.0736 -5.0398 -3.6642 -3.5997 -3.1523 -3.1324 -3.0607 -3.0450 -0.0588 -0.0469 -0.0159 -0.0137 1.5666 1.5706 1.5892 1.5937 2.7265 2.7279 3.7332 3.7404 9.7479 9.7574 9.8585 9.8591 10.3013 10.3056 11.7931 11.8045 k = 0.5436 0.3617 0.3422 ( 3221 PWs) bands (ev): -21.9932 -21.9932 -20.9677 -20.9677 -16.7732 -16.7731 -16.7518 -16.7517 -7.3500 -7.3493 -5.8644 -5.8292 -5.1596 -5.1286 -5.0799 -5.0450 -3.6549 -3.5910 -3.1432 -3.1214 -3.0549 -3.0412 -0.0611 -0.0496 -0.0203 -0.0181 1.5731 1.5777 1.5944 1.5980 2.7326 2.7340 3.7451 3.7521 9.7343 9.7436 9.8294 9.8301 10.2889 10.2932 11.8200 11.8309 k = 0.5448 0.3718 0.3517 ( 3225 PWs) bands (ev): -21.9923 -21.9923 -20.9674 -20.9674 -16.7739 -16.7738 -16.7529 -16.7528 -7.3574 -7.3563 -5.8683 -5.8320 -5.1629 -5.1323 -5.0858 -5.0503 -3.6457 -3.5827 -3.1349 -3.1115 -3.0492 -3.0377 -0.0633 -0.0521 -0.0241 -0.0221 1.5790 1.5841 1.5991 1.6019 2.7382 2.7396 3.7561 3.7629 9.7216 9.7305 9.8028 9.8036 10.2773 10.2815 11.8453 11.8557 k = 0.5459 0.3818 0.3612 ( 3222 PWs) bands (ev): -21.9915 -21.9915 -20.9671 -20.9671 -16.7746 -16.7745 -16.7538 -16.7538 -7.3644 -7.3630 -5.8715 -5.8347 -5.1655 -5.1357 -5.0913 -5.0558 -3.6364 -3.5750 -3.1276 -3.1027 -3.0437 -3.0344 -0.0653 -0.0546 -0.0275 -0.0257 1.5841 1.5899 1.6035 1.6054 2.7433 2.7446 3.7661 3.7726 9.7098 9.7183 9.7788 9.7797 10.2665 10.2705 11.8688 11.8787 k = 0.5470 0.3918 0.3706 ( 3223 PWs) bands (ev): -21.9908 -21.9907 -20.9668 -20.9668 -16.7752 -16.7751 -16.7546 -16.7546 -7.3707 -7.3692 -5.8740 -5.8374 -5.1673 -5.1386 -5.0965 -5.0613 -3.6274 -3.5679 -3.1213 -3.0950 -3.0385 -3.0313 -0.0670 -0.0569 -0.0304 -0.0288 1.5885 1.5948 1.6075 1.6086 2.7480 2.7492 3.7750 3.7812 9.6989 9.7069 9.7577 9.7586 10.2565 10.2603 11.8902 11.8995 k = 0.5481 0.4019 0.3801 ( 3229 PWs) bands (ev): -21.9901 -21.9901 -20.9666 -20.9666 -16.7758 -16.7756 -16.7553 -16.7553 -7.3766 -7.3749 -5.8760 -5.8400 -5.1683 -5.1411 -5.1013 -5.0667 -3.6186 -3.5615 -3.1157 -3.0887 -3.0336 -3.0284 -0.0685 -0.0591 -0.0328 -0.0314 1.5923 1.5990 1.6111 1.6114 2.7521 2.7533 3.7827 3.7885 9.6889 9.6963 9.7395 9.7403 10.2471 10.2507 11.9093 11.9180 k = 0.5492 0.4119 0.3896 ( 3223 PWs) bands (ev): -21.9896 -21.9896 -20.9664 -20.9664 -16.7762 -16.7761 -16.7559 -16.7559 -7.3818 -7.3801 -5.8772 -5.8425 -5.1684 -5.1431 -5.1057 -5.0722 -3.6102 -3.5559 -3.1110 -3.0836 -3.0292 -3.0257 -0.0698 -0.0610 -0.0348 -0.0337 1.5954 1.6023 1.6140 1.6142 2.7558 2.7569 3.7892 3.7947 9.6799 9.6865 9.7243 9.7250 10.2386 10.2419 11.9259 11.9340 k = 0.5504 0.4219 0.3991 ( 3223 PWs) bands (ev): -21.9891 -21.9891 -20.9662 -20.9662 -16.7766 -16.7765 -16.7563 -16.7563 -7.3864 -7.3848 -5.8779 -5.8450 -5.1678 -5.1446 -5.1096 -5.0775 -3.6023 -3.5511 -3.1070 -3.0798 -3.0253 -3.0233 -0.0708 -0.0628 -0.0363 -0.0355 1.5979 1.6048 1.6162 1.6169 2.7590 2.7599 3.7944 3.7995 9.6718 9.6776 9.7122 9.7127 10.2307 10.2337 11.9399 11.9473 k = 0.5515 0.4320 0.4086 ( 3230 PWs) bands (ev): -21.9888 -21.9888 -20.9661 -20.9661 -16.7770 -16.7769 -16.7566 -16.7566 -7.3904 -7.3888 -5.8780 -5.8472 -5.1663 -5.1455 -5.1132 -5.0826 -3.5949 -3.5474 -3.1037 -3.0773 -3.0221 -3.0211 -0.0715 -0.0643 -0.0375 -0.0369 1.5998 1.6065 1.6182 1.6190 2.7616 2.7625 3.7982 3.8029 9.6649 9.6698 9.7031 9.7033 10.2235 10.2263 11.9510 11.9577 k = 0.5526 0.4420 0.4181 ( 3231 PWs) bands (ev): -21.9885 -21.9885 -20.9660 -20.9660 -16.7772 -16.7771 -16.7568 -16.7568 -7.3938 -7.3923 -5.8775 -5.8493 -5.1640 -5.1459 -5.1162 -5.0874 -3.5882 -3.5446 -3.1010 -3.0759 -3.0195 -3.0193 -0.0719 -0.0655 -0.0383 -0.0379 1.6013 1.6076 1.6197 1.6206 2.7638 2.7646 3.8007 3.8049 9.6593 9.6633 9.6967 9.6968 10.2171 10.2196 11.9591 11.9651 Writing output data file RbClO3.save init_run : 2.84s CPU 12.06s WALL ( 1 calls) electrons : 378.22s CPU 383.51s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.59s CPU 1.96s WALL ( 1 calls) Called by electrons: c_bands : 378.08s CPU 382.85s WALL ( 1 calls) v_of_rho : 0.19s CPU 0.98s WALL ( 1 calls) v_h : 0.01s CPU 0.07s WALL ( 1 calls) v_xc : 0.17s CPU 0.60s WALL ( 1 calls) newd : 0.21s CPU 0.49s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.10s WALL ( 292 calls) cegterg : 359.70s CPU 362.02s WALL ( 650 calls) Called by sum_band: Called by *egterg: h_psi : 146.35s CPU 152.36s WALL ( 11866 calls) s_psi : 14.89s CPU 15.51s WALL ( 11866 calls) g_psi : 0.41s CPU 0.42s WALL ( 10924 calls) cdiaghg : 144.97s CPU 142.95s WALL ( 11216 calls) cegterg:over : 31.91s CPU 28.51s WALL ( 10924 calls) cegterg:upda : 4.47s CPU 7.34s WALL ( 10924 calls) cegterg:last : 4.35s CPU 5.09s WALL ( 1832 calls) Called by h_psi: h_psi:vloc : 114.79s CPU 119.94s WALL ( 11866 calls) h_psi:vnl : 31.39s CPU 31.92s WALL ( 11866 calls) add_vuspsi : 8.58s CPU 12.02s WALL ( 11866 calls) General routines calbec : 22.77s CPU 19.77s WALL ( 11866 calls) fft : 0.27s CPU 1.09s WALL ( 19 calls) ffts : 0.25s CPU 0.49s WALL ( 4 calls) fftw : 108.53s CPU 111.79s WALL ( 925804 calls) interpolate : 0.28s CPU 0.52s WALL ( 4 calls) davcio : 0.06s CPU 1.18s WALL ( 584 calls) Parallel routines fft_scatter : 75.12s CPU 77.79s WALL ( 925827 calls) PWSCF : 6m58.00s CPU 8m 2.81s WALL This run was terminated on: 2: 5:27 11Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=