Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 8:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./BaC2.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 18 5 986 342 58 Max 37 19 6 991 361 62 Sum 1313 659 203 35559 12631 2147 bravais-lattice index = 14 lattice parameter (alat) = 7.1293 a.u. unit-cell volume = 355.5548 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 327.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.129279 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.115912 celldm(5)= 0.115912 celldm(6)= 0.115912 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.115912 0.993259 0.000000 ) a(3) = ( 0.115912 0.103172 0.987887 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.116699 -0.105146 ) b(2) = ( 0.000000 1.006786 -0.105146 ) b(3) = ( 0.000000 0.000000 1.012262 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) C 4.00 12.01070 C( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 339 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 2) = ( 0.0116279 -0.0013570 -0.0012226), wk = 0.0029499 k( 3) = ( 0.0232558 -0.0027139 -0.0024452), wk = 0.0029499 k( 4) = ( 0.0348837 -0.0040709 -0.0036679), wk = 0.0029499 k( 5) = ( 0.0465116 -0.0054278 -0.0048905), wk = 0.0029499 k( 6) = ( 0.0581395 -0.0067848 -0.0061131), wk = 0.0029499 k( 7) = ( 0.0697674 -0.0081418 -0.0073357), wk = 0.0029499 k( 8) = ( 0.0813954 -0.0094987 -0.0085584), wk = 0.0029499 k( 9) = ( 0.0930233 -0.0108557 -0.0097810), wk = 0.0029499 k( 10) = ( 0.1046512 -0.0122127 -0.0110036), wk = 0.0029499 k( 11) = ( 0.1162791 -0.0135696 -0.0122262), wk = 0.0029499 k( 12) = ( 0.1279070 -0.0149266 -0.0134489), wk = 0.0029499 k( 13) = ( 0.1395349 -0.0162835 -0.0146715), wk = 0.0029499 k( 14) = ( 0.1511628 -0.0176405 -0.0158941), wk = 0.0029499 k( 15) = ( 0.1627907 -0.0189975 -0.0171167), wk = 0.0029499 k( 16) = ( 0.1744186 -0.0203544 -0.0183394), wk = 0.0029499 k( 17) = ( 0.1860465 -0.0217114 -0.0195620), wk = 0.0029499 k( 18) = ( 0.1976744 -0.0230684 -0.0207846), wk = 0.0029499 k( 19) = ( 0.2093023 -0.0244253 -0.0220072), wk = 0.0029499 k( 20) = ( 0.2209302 -0.0257823 -0.0232299), wk = 0.0029499 k( 21) = ( 0.2325581 -0.0271392 -0.0244525), wk = 0.0029499 k( 22) = ( 0.2441860 -0.0284962 -0.0256751), wk = 0.0029499 k( 23) = ( 0.2558140 -0.0298532 -0.0268977), wk = 0.0029499 k( 24) = ( 0.2674419 -0.0312101 -0.0281204), wk = 0.0029499 k( 25) = ( 0.2790698 -0.0325671 -0.0293430), wk = 0.0029499 k( 26) = ( 0.2906977 -0.0339240 -0.0305656), wk = 0.0029499 k( 27) = ( 0.3023256 -0.0352810 -0.0317882), wk = 0.0029499 k( 28) = ( 0.3139535 -0.0366380 -0.0330109), wk = 0.0029499 k( 29) = ( 0.3255814 -0.0379949 -0.0342335), wk = 0.0029499 k( 30) = ( 0.3372093 -0.0393519 -0.0354561), wk = 0.0029499 k( 31) = ( 0.3488372 -0.0407089 -0.0366787), wk = 0.0029499 k( 32) = ( 0.3604651 -0.0420658 -0.0379014), wk = 0.0029499 k( 33) = ( 0.3720930 -0.0434228 -0.0391240), wk = 0.0029499 k( 34) = ( 0.3837209 -0.0447797 -0.0403466), wk = 0.0029499 k( 35) = ( 0.3953488 -0.0461367 -0.0415692), wk = 0.0029499 k( 36) = ( 0.4069767 -0.0474937 -0.0427919), wk = 0.0029499 k( 37) = ( 0.4186047 -0.0488506 -0.0440145), wk = 0.0029499 k( 38) = ( 0.4302326 -0.0502076 -0.0452371), wk = 0.0029499 k( 39) = ( 0.4418605 -0.0515645 -0.0464597), wk = 0.0029499 k( 40) = ( 0.4534884 -0.0529215 -0.0476824), wk = 0.0029499 k( 41) = ( 0.4651163 -0.0542785 -0.0489050), wk = 0.0029499 k( 42) = ( 0.4767442 -0.0556354 -0.0501276), wk = 0.0029499 k( 43) = ( 0.4883721 -0.0569924 -0.0513502), wk = 0.0029499 k( 44) = ( 0.5000000 -0.0583494 -0.0525729), wk = 0.0029499 k( 45) = ( 0.5000000 -0.0583494 -0.0525729), wk = 0.0029499 k( 46) = ( 0.5000000 -0.0503365 -0.0614662), wk = 0.0029499 k( 47) = ( 0.5000000 -0.0423236 -0.0703595), wk = 0.0029499 k( 48) = ( 0.5000000 -0.0343107 -0.0792528), wk = 0.0029499 k( 49) = ( 0.5000000 -0.0262979 -0.0881461), wk = 0.0029499 k( 50) = ( 0.5000000 -0.0182850 -0.0970394), wk = 0.0029499 k( 51) = ( 0.5000000 -0.0102721 -0.1059326), wk = 0.0029499 k( 52) = ( 0.5000000 -0.0022592 -0.1148259), wk = 0.0029499 k( 53) = ( 0.5000000 0.0057536 -0.1237192), wk = 0.0029499 k( 54) = ( 0.5000000 0.0137665 -0.1326125), wk = 0.0029499 k( 55) = ( 0.5000000 0.0217794 -0.1415058), wk = 0.0029499 k( 56) = ( 0.5000000 0.0297923 -0.1503991), wk = 0.0029499 k( 57) = ( 0.5000000 0.0378051 -0.1592924), wk = 0.0029499 k( 58) = ( 0.5000000 0.0458180 -0.1681857), wk = 0.0029499 k( 59) = ( 0.5000000 0.0538309 -0.1770790), wk = 0.0029499 k( 60) = ( 0.5000000 0.0618438 -0.1859723), wk = 0.0029499 k( 61) = ( 0.5000000 0.0698566 -0.1948656), wk = 0.0029499 k( 62) = ( 0.5000000 0.0778695 -0.2037589), wk = 0.0029499 k( 63) = ( 0.5000000 0.0858824 -0.2126522), wk = 0.0029499 k( 64) = ( 0.5000000 0.0938953 -0.2215455), wk = 0.0029499 k( 65) = ( 0.5000000 0.1019081 -0.2304388), wk = 0.0029499 k( 66) = ( 0.5000000 0.1099210 -0.2393321), wk = 0.0029499 k( 67) = ( 0.5000000 0.1179339 -0.2482254), wk = 0.0029499 k( 68) = ( 0.5000000 0.1259468 -0.2571187), wk = 0.0029499 k( 69) = ( 0.5000000 0.1339596 -0.2660120), wk = 0.0029499 k( 70) = ( 0.5000000 0.1419725 -0.2749053), wk = 0.0029499 k( 71) = ( 0.5000000 0.1499854 -0.2837986), wk = 0.0029499 k( 72) = ( 0.5000000 0.1579983 -0.2926919), wk = 0.0029499 k( 73) = ( 0.5000000 0.1660111 -0.3015852), wk = 0.0029499 k( 74) = ( 0.5000000 0.1740240 -0.3104785), wk = 0.0029499 k( 75) = ( 0.5000000 0.1820369 -0.3193717), wk = 0.0029499 k( 76) = ( 0.5000000 0.1900498 -0.3282650), wk = 0.0029499 k( 77) = ( 0.5000000 0.1980626 -0.3371583), wk = 0.0029499 k( 78) = ( 0.5000000 0.2060755 -0.3460516), wk = 0.0029499 k( 79) = ( 0.5000000 0.2140884 -0.3549449), wk = 0.0029499 k( 80) = ( 0.5000000 0.2221013 -0.3638382), wk = 0.0029499 k( 81) = ( 0.5000000 0.2301141 -0.3727315), wk = 0.0029499 k( 82) = ( 0.5000000 0.2381270 -0.3816248), wk = 0.0029499 k( 83) = ( 0.5000000 0.2461399 -0.3905181), wk = 0.0029499 k( 84) = ( 0.5000000 0.2541528 -0.3994114), wk = 0.0029499 k( 85) = ( 0.5000000 0.2621657 -0.4083047), wk = 0.0029499 k( 86) = ( 0.5000000 0.2701785 -0.4171980), wk = 0.0029499 k( 87) = ( 0.5000000 0.2781914 -0.4260913), wk = 0.0029499 k( 88) = ( 0.5000000 0.2862043 -0.4349846), wk = 0.0029499 k( 89) = ( 0.5000000 0.2942171 -0.4438779), wk = 0.0029499 k( 90) = ( 0.5000000 0.3022300 -0.4527712), wk = 0.0029499 k( 91) = ( 0.5000000 0.3102429 -0.4616645), wk = 0.0029499 k( 92) = ( 0.5000000 0.3182558 -0.4705578), wk = 0.0029499 k( 93) = ( 0.5000000 0.3262686 -0.4794511), wk = 0.0029499 k( 94) = ( 0.5000000 0.3342815 -0.4883444), wk = 0.0029499 k( 95) = ( 0.5000000 0.3422944 -0.4972377), wk = 0.0029499 k( 96) = ( 0.5000000 0.3503073 -0.5061310), wk = 0.0029499 k( 97) = ( 0.5940979 0.4340627 0.2958395), wk = 0.0029499 k( 98) = ( 0.5862564 0.4349778 0.3046016), wk = 0.0029499 k( 99) = ( 0.5784149 0.4358929 0.3133638), wk = 0.0029499 k( 100) = ( 0.5705735 0.4368079 0.3221259), wk = 0.0029499 k( 101) = ( 0.5627319 0.4377230 0.3308881), wk = 0.0029499 k( 102) = ( 0.5548905 0.4386381 0.3396502), wk = 0.0029499 k( 103) = ( 0.5470490 0.4395532 0.3484123), wk = 0.0029499 k( 104) = ( 0.5392075 0.4404683 0.3571745), wk = 0.0029499 k( 105) = ( 0.5313660 0.4413834 0.3659366), wk = 0.0029499 k( 106) = ( 0.5235245 0.4422985 0.3746988), wk = 0.0029499 k( 107) = ( 0.5156830 0.4432136 0.3834609), wk = 0.0029499 k( 108) = ( 0.5078415 0.4441287 0.3922231), wk = 0.0029499 k( 109) = ( 0.5000000 0.4450438 0.4009852), wk = 0.0029499 k( 110) = ( 0.5000000 0.4450438 0.4009852), wk = 0.0029499 k( 111) = ( 0.4923077 0.4381969 0.3948162), wk = 0.0029499 k( 112) = ( 0.4846154 0.4313501 0.3886472), wk = 0.0029499 k( 113) = ( 0.4769231 0.4245033 0.3824782), wk = 0.0029499 k( 114) = ( 0.4692308 0.4176565 0.3763092), wk = 0.0029499 k( 115) = ( 0.4615385 0.4108096 0.3701402), wk = 0.0029499 k( 116) = ( 0.4538462 0.4039628 0.3639712), wk = 0.0029499 k( 117) = ( 0.4461539 0.3971160 0.3578022), wk = 0.0029499 k( 118) = ( 0.4384615 0.3902692 0.3516332), wk = 0.0029499 k( 119) = ( 0.4307692 0.3834223 0.3454642), wk = 0.0029499 k( 120) = ( 0.4230769 0.3765755 0.3392952), wk = 0.0029499 k( 121) = ( 0.4153846 0.3697287 0.3331262), wk = 0.0029499 k( 122) = ( 0.4076923 0.3628819 0.3269572), wk = 0.0029499 k( 123) = ( 0.4000000 0.3560350 0.3207882), wk = 0.0029499 k( 124) = ( 0.3923077 0.3491882 0.3146192), wk = 0.0029499 k( 125) = ( 0.3846154 0.3423414 0.3084502), wk = 0.0029499 k( 126) = ( 0.3769231 0.3354945 0.3022812), wk = 0.0029499 k( 127) = ( 0.3692308 0.3286477 0.2961122), wk = 0.0029499 k( 128) = ( 0.3615385 0.3218009 0.2899432), wk = 0.0029499 k( 129) = ( 0.3538462 0.3149541 0.2837742), wk = 0.0029499 k( 130) = ( 0.3461538 0.3081072 0.2776052), wk = 0.0029499 k( 131) = ( 0.3384615 0.3012604 0.2714361), wk = 0.0029499 k( 132) = ( 0.3307692 0.2944136 0.2652671), wk = 0.0029499 k( 133) = ( 0.3230769 0.2875667 0.2590981), wk = 0.0029499 k( 134) = ( 0.3153846 0.2807199 0.2529291), wk = 0.0029499 k( 135) = ( 0.3076923 0.2738731 0.2467601), wk = 0.0029499 k( 136) = ( 0.3000000 0.2670263 0.2405911), wk = 0.0029499 k( 137) = ( 0.2923077 0.2601794 0.2344221), wk = 0.0029499 k( 138) = ( 0.2846154 0.2533326 0.2282531), wk = 0.0029499 k( 139) = ( 0.2769231 0.2464858 0.2220841), wk = 0.0029499 k( 140) = ( 0.2692308 0.2396390 0.2159151), wk = 0.0029499 k( 141) = ( 0.2615385 0.2327921 0.2097461), wk = 0.0029499 k( 142) = ( 0.2538461 0.2259453 0.2035771), wk = 0.0029499 k( 143) = ( 0.2461539 0.2190985 0.1974081), wk = 0.0029499 k( 144) = ( 0.2384615 0.2122516 0.1912391), wk = 0.0029499 k( 145) = ( 0.2307692 0.2054048 0.1850701), wk = 0.0029499 k( 146) = ( 0.2230769 0.1985580 0.1789011), wk = 0.0029499 k( 147) = ( 0.2153846 0.1917112 0.1727321), wk = 0.0029499 k( 148) = ( 0.2076923 0.1848643 0.1665631), wk = 0.0029499 k( 149) = ( 0.2000000 0.1780175 0.1603941), wk = 0.0029499 k( 150) = ( 0.1923077 0.1711707 0.1542251), wk = 0.0029499 k( 151) = ( 0.1846154 0.1643239 0.1480561), wk = 0.0029499 k( 152) = ( 0.1769231 0.1574770 0.1418871), wk = 0.0029499 k( 153) = ( 0.1692308 0.1506302 0.1357181), wk = 0.0029499 k( 154) = ( 0.1615385 0.1437834 0.1295491), wk = 0.0029499 k( 155) = ( 0.1538461 0.1369365 0.1233801), wk = 0.0029499 k( 156) = ( 0.1461539 0.1300897 0.1172111), wk = 0.0029499 k( 157) = ( 0.1384615 0.1232429 0.1110421), wk = 0.0029499 k( 158) = ( 0.1307692 0.1163961 0.1048731), wk = 0.0029499 k( 159) = ( 0.1230769 0.1095492 0.0987041), wk = 0.0029499 k( 160) = ( 0.1153846 0.1027024 0.0925351), wk = 0.0029499 k( 161) = ( 0.1076923 0.0958556 0.0863660), wk = 0.0029499 k( 162) = ( 0.1000000 0.0890088 0.0801970), wk = 0.0029499 k( 163) = ( 0.0923077 0.0821619 0.0740280), wk = 0.0029499 k( 164) = ( 0.0846154 0.0753151 0.0678590), wk = 0.0029499 k( 165) = ( 0.0769231 0.0684683 0.0616900), wk = 0.0029499 k( 166) = ( 0.0692308 0.0616214 0.0555210), wk = 0.0029499 k( 167) = ( 0.0615385 0.0547746 0.0493520), wk = 0.0029499 k( 168) = ( 0.0538462 0.0479278 0.0431830), wk = 0.0029499 k( 169) = ( 0.0461539 0.0410810 0.0370140), wk = 0.0029499 k( 170) = ( 0.0384615 0.0342341 0.0308450), wk = 0.0029499 k( 171) = ( 0.0307692 0.0273873 0.0246760), wk = 0.0029499 k( 172) = ( 0.0230769 0.0205405 0.0185070), wk = 0.0029499 k( 173) = ( 0.0153846 0.0136937 0.0123380), wk = 0.0029499 k( 174) = ( 0.0076923 0.0068468 0.0061690), wk = 0.0029499 k( 175) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 176) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 177) = ( 0.0079465 -0.0009273 -0.0088795), wk = 0.0029499 k( 178) = ( 0.0158930 -0.0018547 -0.0177590), wk = 0.0029499 k( 179) = ( 0.0238395 -0.0027820 -0.0266385), wk = 0.0029499 k( 180) = ( 0.0317860 -0.0037094 -0.0355180), wk = 0.0029499 k( 181) = ( 0.0397325 -0.0046367 -0.0443975), wk = 0.0029499 k( 182) = ( 0.0476791 -0.0055641 -0.0532769), wk = 0.0029499 k( 183) = ( 0.0556256 -0.0064914 -0.0621564), wk = 0.0029499 k( 184) = ( 0.0635721 -0.0074188 -0.0710359), wk = 0.0029499 k( 185) = ( 0.0715186 -0.0083461 -0.0799154), wk = 0.0029499 k( 186) = ( 0.0794651 -0.0092735 -0.0887949), wk = 0.0029499 k( 187) = ( 0.0874116 -0.0102008 -0.0976744), wk = 0.0029499 k( 188) = ( 0.0953581 -0.0111282 -0.1065539), wk = 0.0029499 k( 189) = ( 0.1033046 -0.0120555 -0.1154334), wk = 0.0029499 k( 190) = ( 0.1112511 -0.0129829 -0.1243129), wk = 0.0029499 k( 191) = ( 0.1191976 -0.0139102 -0.1331924), wk = 0.0029499 k( 192) = ( 0.1271442 -0.0148376 -0.1420718), wk = 0.0029499 k( 193) = ( 0.1350907 -0.0157649 -0.1509513), wk = 0.0029499 k( 194) = ( 0.1430372 -0.0166923 -0.1598308), wk = 0.0029499 k( 195) = ( 0.1509837 -0.0176196 -0.1687103), wk = 0.0029499 k( 196) = ( 0.1589302 -0.0185469 -0.1775898), wk = 0.0029499 k( 197) = ( 0.1668767 -0.0194743 -0.1864693), wk = 0.0029499 k( 198) = ( 0.1748232 -0.0204016 -0.1953488), wk = 0.0029499 k( 199) = ( 0.1827697 -0.0213290 -0.2042283), wk = 0.0029499 k( 200) = ( 0.1907162 -0.0222563 -0.2131078), wk = 0.0029499 k( 201) = ( 0.1986627 -0.0231837 -0.2219873), wk = 0.0029499 k( 202) = ( 0.2066092 -0.0241110 -0.2308668), wk = 0.0029499 k( 203) = ( 0.2145557 -0.0250384 -0.2397462), wk = 0.0029499 k( 204) = ( 0.2225023 -0.0259657 -0.2486257), wk = 0.0029499 k( 205) = ( 0.2304488 -0.0268931 -0.2575052), wk = 0.0029499 k( 206) = ( 0.2383953 -0.0278204 -0.2663847), wk = 0.0029499 k( 207) = ( 0.2463418 -0.0287478 -0.2752642), wk = 0.0029499 k( 208) = ( 0.2542883 -0.0296751 -0.2841437), wk = 0.0029499 k( 209) = ( 0.2622348 -0.0306025 -0.2930232), wk = 0.0029499 k( 210) = ( 0.2701813 -0.0315298 -0.3019027), wk = 0.0029499 k( 211) = ( 0.2781278 -0.0324572 -0.3107822), wk = 0.0029499 k( 212) = ( 0.2860743 -0.0333845 -0.3196617), wk = 0.0029499 k( 213) = ( 0.2940209 -0.0343119 -0.3285412), wk = 0.0029499 k( 214) = ( 0.3019674 -0.0352392 -0.3374206), wk = 0.0029499 k( 215) = ( 0.3099139 -0.0361666 -0.3463001), wk = 0.0029499 k( 216) = ( 0.3178604 -0.0370939 -0.3551796), wk = 0.0029499 k( 217) = ( 0.3258069 -0.0380212 -0.3640591), wk = 0.0029499 k( 218) = ( 0.3337534 -0.0389486 -0.3729386), wk = 0.0029499 k( 219) = ( 0.3416999 -0.0398759 -0.3818181), wk = 0.0029499 k( 220) = ( 0.3496464 -0.0408033 -0.3906976), wk = 0.0029499 k( 221) = ( 0.3575929 -0.0417306 -0.3995771), wk = 0.0029499 k( 222) = ( 0.3655394 -0.0426580 -0.4084566), wk = 0.0029499 k( 223) = ( 0.3734859 -0.0435853 -0.4173361), wk = 0.0029499 k( 224) = ( 0.3814324 -0.0445127 -0.4262155), wk = 0.0029499 k( 225) = ( 0.3893790 -0.0454400 -0.4350950), wk = 0.0029499 k( 226) = ( 0.3973255 -0.0463674 -0.4439745), wk = 0.0029499 k( 227) = ( 0.4052720 -0.0472947 -0.4528540), wk = 0.0029499 k( 228) = ( 0.4132185 -0.0482221 -0.4617335), wk = 0.0029499 k( 229) = ( 0.4211650 -0.0491494 -0.4706130), wk = 0.0029499 k( 230) = ( 0.4291115 -0.0500768 -0.4794925), wk = 0.0029499 k( 231) = ( 0.4370580 -0.0510041 -0.4883720), wk = 0.0029499 k( 232) = ( 0.4450045 -0.0519315 -0.4972515), wk = 0.0029499 k( 233) = ( 0.4529510 -0.0528588 -0.5061310), wk = 0.0029499 k( 234) = ( 0.5470490 0.3921850 -0.1051457), wk = 0.0029499 k( 235) = ( 0.5392075 0.4009948 -0.1051457), wk = 0.0029499 k( 236) = ( 0.5313660 0.4098046 -0.1051457), wk = 0.0029499 k( 237) = ( 0.5235245 0.4186144 -0.1051457), wk = 0.0029499 k( 238) = ( 0.5156830 0.4274242 -0.1051457), wk = 0.0029499 k( 239) = ( 0.5078415 0.4362340 -0.1051457), wk = 0.0029499 k( 240) = ( 0.5000000 0.4450438 -0.1051457), wk = 0.0029499 k( 241) = ( 0.5000000 0.4450438 -0.1051457), wk = 0.0029499 k( 242) = ( 0.5013838 0.4462755 -0.0933521), wk = 0.0029499 k( 243) = ( 0.5027676 0.4475072 -0.0815584), wk = 0.0029499 k( 244) = ( 0.5041514 0.4487389 -0.0697647), wk = 0.0029499 k( 245) = ( 0.5055352 0.4499706 -0.0579710), wk = 0.0029499 k( 246) = ( 0.5069190 0.4512023 -0.0461773), wk = 0.0029499 k( 247) = ( 0.5083028 0.4524340 -0.0343836), wk = 0.0029499 k( 248) = ( 0.5096865 0.4536657 -0.0225900), wk = 0.0029499 k( 249) = ( 0.5110703 0.4548973 -0.0107963), wk = 0.0029499 k( 250) = ( 0.5124541 0.4561291 0.0009974), wk = 0.0029499 k( 251) = ( 0.5138379 0.4573607 0.0127911), wk = 0.0029499 k( 252) = ( 0.5152217 0.4585924 0.0245848), wk = 0.0029499 k( 253) = ( 0.5166055 0.4598241 0.0363784), wk = 0.0029499 k( 254) = ( 0.5179893 0.4610558 0.0481721), wk = 0.0029499 k( 255) = ( 0.5193731 0.4622875 0.0599658), wk = 0.0029499 k( 256) = ( 0.5207569 0.4635192 0.0717595), wk = 0.0029499 k( 257) = ( 0.5221407 0.4647509 0.0835532), wk = 0.0029499 k( 258) = ( 0.5235245 0.4659826 0.0953469), wk = 0.0029499 k( 259) = ( 0.5249083 0.4672143 0.1071405), wk = 0.0029499 k( 260) = ( 0.5262921 0.4684460 0.1189342), wk = 0.0029499 k( 261) = ( 0.5276759 0.4696777 0.1307279), wk = 0.0029499 k( 262) = ( 0.5290596 0.4709094 0.1425216), wk = 0.0029499 k( 263) = ( 0.5304435 0.4721411 0.1543153), wk = 0.0029499 k( 264) = ( 0.5318272 0.4733728 0.1661090), wk = 0.0029499 k( 265) = ( 0.5332110 0.4746045 0.1779026), wk = 0.0029499 k( 266) = ( 0.5345948 0.4758362 0.1896963), wk = 0.0029499 k( 267) = ( 0.5359786 0.4770679 0.2014900), wk = 0.0029499 k( 268) = ( 0.5373624 0.4782996 0.2132837), wk = 0.0029499 k( 269) = ( 0.5387462 0.4795313 0.2250774), wk = 0.0029499 k( 270) = ( 0.5401300 0.4807630 0.2368711), wk = 0.0029499 k( 271) = ( 0.5415138 0.4819947 0.2486647), wk = 0.0029499 k( 272) = ( 0.5428976 0.4832264 0.2604584), wk = 0.0029499 k( 273) = ( 0.5442814 0.4844581 0.2722521), wk = 0.0029499 k( 274) = ( 0.5456652 0.4856898 0.2840458), wk = 0.0029499 k( 275) = ( 0.5470490 0.4869215 0.2958395), wk = 0.0029499 k( 276) = ( 0.5470490 0.4869215 0.2958395), wk = 0.0029499 k( 277) = ( 0.5427718 0.4831144 0.3053982), wk = 0.0029499 k( 278) = ( 0.5384946 0.4793073 0.3149569), wk = 0.0029499 k( 279) = ( 0.5342174 0.4755003 0.3245156), wk = 0.0029499 k( 280) = ( 0.5299403 0.4716932 0.3340743), wk = 0.0029499 k( 281) = ( 0.5256631 0.4678862 0.3436330), wk = 0.0029499 k( 282) = ( 0.5213859 0.4640791 0.3531917), wk = 0.0029499 k( 283) = ( 0.5171087 0.4602720 0.3627504), wk = 0.0029499 k( 284) = ( 0.5128315 0.4564650 0.3723091), wk = 0.0029499 k( 285) = ( 0.5085544 0.4526579 0.3818678), wk = 0.0029499 k( 286) = ( 0.5042772 0.4488508 0.3914265), wk = 0.0029499 k( 287) = ( 0.5000000 0.4450438 0.4009852), wk = 0.0029499 k( 288) = ( 0.5000000 -0.0583494 -0.0525729), wk = 0.0029499 k( 289) = ( 0.5018451 -0.0496230 -0.0447104), wk = 0.0029499 k( 290) = ( 0.5036901 -0.0408967 -0.0368480), wk = 0.0029499 k( 291) = ( 0.5055352 -0.0321703 -0.0289855), wk = 0.0029499 k( 292) = ( 0.5073802 -0.0234440 -0.0211231), wk = 0.0029499 k( 293) = ( 0.5092253 -0.0147176 -0.0132606), wk = 0.0029499 k( 294) = ( 0.5110703 -0.0059913 -0.0053981), wk = 0.0029499 k( 295) = ( 0.5129154 0.0027351 0.0024643), wk = 0.0029499 k( 296) = ( 0.5147605 0.0114614 0.0103268), wk = 0.0029499 k( 297) = ( 0.5166055 0.0201878 0.0181892), wk = 0.0029499 k( 298) = ( 0.5184506 0.0289141 0.0260517), wk = 0.0029499 k( 299) = ( 0.5202956 0.0376405 0.0339141), wk = 0.0029499 k( 300) = ( 0.5221407 0.0463668 0.0417766), wk = 0.0029499 k( 301) = ( 0.5239858 0.0550932 0.0496390), wk = 0.0029499 k( 302) = ( 0.5258308 0.0638195 0.0575015), wk = 0.0029499 k( 303) = ( 0.5276759 0.0725459 0.0653640), wk = 0.0029499 k( 304) = ( 0.5295209 0.0812722 0.0732264), wk = 0.0029499 k( 305) = ( 0.5313660 0.0899986 0.0810889), wk = 0.0029499 k( 306) = ( 0.5332110 0.0987249 0.0889513), wk = 0.0029499 k( 307) = ( 0.5350561 0.1074513 0.0968138), wk = 0.0029499 k( 308) = ( 0.5369012 0.1161776 0.1046762), wk = 0.0029499 k( 309) = ( 0.5387462 0.1249040 0.1125387), wk = 0.0029499 k( 310) = ( 0.5405913 0.1336303 0.1204011), wk = 0.0029499 k( 311) = ( 0.5424363 0.1423567 0.1282636), wk = 0.0029499 k( 312) = ( 0.5442814 0.1510830 0.1361261), wk = 0.0029499 k( 313) = ( 0.5461264 0.1598094 0.1439885), wk = 0.0029499 k( 314) = ( 0.5479715 0.1685357 0.1518510), wk = 0.0029499 k( 315) = ( 0.5498165 0.1772621 0.1597134), wk = 0.0029499 k( 316) = ( 0.5516616 0.1859884 0.1675759), wk = 0.0029499 k( 317) = ( 0.5535067 0.1947147 0.1754383), wk = 0.0029499 k( 318) = ( 0.5553517 0.2034411 0.1833008), wk = 0.0029499 k( 319) = ( 0.5571968 0.2121674 0.1911632), wk = 0.0029499 k( 320) = ( 0.5590418 0.2208938 0.1990257), wk = 0.0029499 k( 321) = ( 0.5608869 0.2296201 0.2068881), wk = 0.0029499 k( 322) = ( 0.5627319 0.2383465 0.2147506), wk = 0.0029499 k( 323) = ( 0.5645770 0.2470728 0.2226131), wk = 0.0029499 k( 324) = ( 0.5664221 0.2557992 0.2304755), wk = 0.0029499 k( 325) = ( 0.5682671 0.2645255 0.2383380), wk = 0.0029499 k( 326) = ( 0.5701122 0.2732519 0.2462004), wk = 0.0029499 k( 327) = ( 0.5719572 0.2819782 0.2540629), wk = 0.0029499 k( 328) = ( 0.5738023 0.2907046 0.2619253), wk = 0.0029499 k( 329) = ( 0.5756474 0.2994309 0.2697878), wk = 0.0029499 k( 330) = ( 0.5774924 0.3081573 0.2776502), wk = 0.0029499 k( 331) = ( 0.5793375 0.3168836 0.2855127), wk = 0.0029499 k( 332) = ( 0.5811825 0.3256100 0.2933752), wk = 0.0029499 k( 333) = ( 0.5830276 0.3343363 0.3012376), wk = 0.0029499 k( 334) = ( 0.5848726 0.3430627 0.3091001), wk = 0.0029499 k( 335) = ( 0.5867177 0.3517890 0.3169625), wk = 0.0029499 k( 336) = ( 0.5885628 0.3605154 0.3248250), wk = 0.0029499 k( 337) = ( 0.5904078 0.3692417 0.3326874), wk = 0.0029499 k( 338) = ( 0.5922529 0.3779681 0.3405499), wk = 0.0029499 k( 339) = ( 0.5940979 0.3866944 0.3484123), wk = 0.0029499 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 2) = ( 0.0116279 0.0000000 -0.0000000), wk = 0.0029499 k( 3) = ( 0.0232558 -0.0000000 -0.0000000), wk = 0.0029499 k( 4) = ( 0.0348837 -0.0000000 -0.0000000), wk = 0.0029499 k( 5) = ( 0.0465116 0.0000000 -0.0000000), wk = 0.0029499 k( 6) = ( 0.0581395 0.0000000 -0.0000000), wk = 0.0029499 k( 7) = ( 0.0697674 -0.0000000 -0.0000000), wk = 0.0029499 k( 8) = ( 0.0813954 -0.0000000 -0.0000000), wk = 0.0029499 k( 9) = ( 0.0930233 0.0000000 -0.0000000), wk = 0.0029499 k( 10) = ( 0.1046512 -0.0000000 -0.0000000), wk = 0.0029499 k( 11) = ( 0.1162791 0.0000000 -0.0000000), wk = 0.0029499 k( 12) = ( 0.1279070 -0.0000000 -0.0000000), wk = 0.0029499 k( 13) = ( 0.1395349 -0.0000000 -0.0000000), wk = 0.0029499 k( 14) = ( 0.1511628 0.0000000 -0.0000000), wk = 0.0029499 k( 15) = ( 0.1627907 -0.0000000 -0.0000000), wk = 0.0029499 k( 16) = ( 0.1744186 -0.0000000 -0.0000000), wk = 0.0029499 k( 17) = ( 0.1860465 0.0000000 -0.0000000), wk = 0.0029499 k( 18) = ( 0.1976744 -0.0000000 -0.0000000), wk = 0.0029499 k( 19) = ( 0.2093023 0.0000000 -0.0000000), wk = 0.0029499 k( 20) = ( 0.2209302 -0.0000000 -0.0000000), wk = 0.0029499 k( 21) = ( 0.2325581 0.0000000 -0.0000000), wk = 0.0029499 k( 22) = ( 0.2441860 0.0000000 -0.0000000), wk = 0.0029499 k( 23) = ( 0.2558140 -0.0000000 -0.0000000), wk = 0.0029499 k( 24) = ( 0.2674419 -0.0000000 -0.0000000), wk = 0.0029499 k( 25) = ( 0.2790698 -0.0000000 -0.0000000), wk = 0.0029499 k( 26) = ( 0.2906977 -0.0000000 -0.0000000), wk = 0.0029499 k( 27) = ( 0.3023256 0.0000000 -0.0000000), wk = 0.0029499 k( 28) = ( 0.3139535 0.0000000 -0.0000000), wk = 0.0029499 k( 29) = ( 0.3255814 -0.0000000 -0.0000000), wk = 0.0029499 k( 30) = ( 0.3372093 -0.0000000 -0.0000000), wk = 0.0029499 k( 31) = ( 0.3488372 -0.0000000 -0.0000000), wk = 0.0029499 k( 32) = ( 0.3604651 -0.0000000 -0.0000000), wk = 0.0029499 k( 33) = ( 0.3720930 0.0000000 -0.0000000), wk = 0.0029499 k( 34) = ( 0.3837209 -0.0000000 -0.0000000), wk = 0.0029499 k( 35) = ( 0.3953488 -0.0000000 -0.0000000), wk = 0.0029499 k( 36) = ( 0.4069767 0.0000000 -0.0000000), wk = 0.0029499 k( 37) = ( 0.4186047 0.0000000 -0.0000000), wk = 0.0029499 k( 38) = ( 0.4302326 -0.0000000 -0.0000000), wk = 0.0029499 k( 39) = ( 0.4418605 -0.0000000 -0.0000000), wk = 0.0029499 k( 40) = ( 0.4534884 0.0000000 -0.0000000), wk = 0.0029499 k( 41) = ( 0.4651163 0.0000000 -0.0000000), wk = 0.0029499 k( 42) = ( 0.4767442 -0.0000000 -0.0000000), wk = 0.0029499 k( 43) = ( 0.4883721 -0.0000000 -0.0000000), wk = 0.0029499 k( 44) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0029499 k( 45) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0029499 k( 46) = ( 0.5000000 0.0079589 -0.0079589), wk = 0.0029499 k( 47) = ( 0.5000000 0.0159177 -0.0159177), wk = 0.0029499 k( 48) = ( 0.5000000 0.0238766 -0.0238766), wk = 0.0029499 k( 49) = ( 0.5000000 0.0318355 -0.0318355), wk = 0.0029499 k( 50) = ( 0.5000000 0.0397943 -0.0397943), wk = 0.0029499 k( 51) = ( 0.5000000 0.0477532 -0.0477532), wk = 0.0029499 k( 52) = ( 0.5000000 0.0557120 -0.0557121), wk = 0.0029499 k( 53) = ( 0.5000000 0.0636709 -0.0636709), wk = 0.0029499 k( 54) = ( 0.5000000 0.0716298 -0.0716298), wk = 0.0029499 k( 55) = ( 0.5000000 0.0795886 -0.0795886), wk = 0.0029499 k( 56) = ( 0.5000000 0.0875475 -0.0875475), wk = 0.0029499 k( 57) = ( 0.5000000 0.0955064 -0.0955064), wk = 0.0029499 k( 58) = ( 0.5000000 0.1034652 -0.1034652), wk = 0.0029499 k( 59) = ( 0.5000000 0.1114241 -0.1114241), wk = 0.0029499 k( 60) = ( 0.5000000 0.1193830 -0.1193830), wk = 0.0029499 k( 61) = ( 0.5000000 0.1273418 -0.1273418), wk = 0.0029499 k( 62) = ( 0.5000000 0.1353007 -0.1353007), wk = 0.0029499 k( 63) = ( 0.5000000 0.1432596 -0.1432596), wk = 0.0029499 k( 64) = ( 0.5000000 0.1512184 -0.1512184), wk = 0.0029499 k( 65) = ( 0.5000000 0.1591773 -0.1591773), wk = 0.0029499 k( 66) = ( 0.5000000 0.1671362 -0.1671362), wk = 0.0029499 k( 67) = ( 0.5000000 0.1750950 -0.1750950), wk = 0.0029499 k( 68) = ( 0.5000000 0.1830539 -0.1830539), wk = 0.0029499 k( 69) = ( 0.5000000 0.1910127 -0.1910127), wk = 0.0029499 k( 70) = ( 0.5000000 0.1989716 -0.1989716), wk = 0.0029499 k( 71) = ( 0.5000000 0.2069305 -0.2069305), wk = 0.0029499 k( 72) = ( 0.5000000 0.2148893 -0.2148893), wk = 0.0029499 k( 73) = ( 0.5000000 0.2228482 -0.2228482), wk = 0.0029499 k( 74) = ( 0.5000000 0.2308071 -0.2308071), wk = 0.0029499 k( 75) = ( 0.5000000 0.2387659 -0.2387659), wk = 0.0029499 k( 76) = ( 0.5000000 0.2467248 -0.2467248), wk = 0.0029499 k( 77) = ( 0.5000000 0.2546836 -0.2546836), wk = 0.0029499 k( 78) = ( 0.5000000 0.2626425 -0.2626425), wk = 0.0029499 k( 79) = ( 0.5000000 0.2706014 -0.2706014), wk = 0.0029499 k( 80) = ( 0.5000000 0.2785603 -0.2785603), wk = 0.0029499 k( 81) = ( 0.5000000 0.2865191 -0.2865191), wk = 0.0029499 k( 82) = ( 0.5000000 0.2944780 -0.2944780), wk = 0.0029499 k( 83) = ( 0.5000000 0.3024368 -0.3024368), wk = 0.0029499 k( 84) = ( 0.5000000 0.3103957 -0.3103957), wk = 0.0029499 k( 85) = ( 0.5000000 0.3183546 -0.3183546), wk = 0.0029499 k( 86) = ( 0.5000000 0.3263134 -0.3263134), wk = 0.0029499 k( 87) = ( 0.5000000 0.3342723 -0.3342723), wk = 0.0029499 k( 88) = ( 0.5000000 0.3422312 -0.3422312), wk = 0.0029499 k( 89) = ( 0.5000000 0.3501900 -0.3501900), wk = 0.0029499 k( 90) = ( 0.5000000 0.3581489 -0.3581489), wk = 0.0029499 k( 91) = ( 0.5000000 0.3661078 -0.3661078), wk = 0.0029499 k( 92) = ( 0.5000000 0.3740666 -0.3740666), wk = 0.0029499 k( 93) = ( 0.5000000 0.3820255 -0.3820255), wk = 0.0029499 k( 94) = ( 0.5000000 0.3899843 -0.3899843), wk = 0.0029499 k( 95) = ( 0.5000000 0.3979432 -0.3979432), wk = 0.0029499 k( 96) = ( 0.5000000 0.4059021 -0.4059021), wk = 0.0029499 k( 97) = ( 0.5940979 0.5000000 0.4059021), wk = 0.0029499 k( 98) = ( 0.5862564 0.5000000 0.4137436), wk = 0.0029499 k( 99) = ( 0.5784149 0.5000000 0.4215851), wk = 0.0029499 k( 100) = ( 0.5705735 0.5000000 0.4294265), wk = 0.0029499 k( 101) = ( 0.5627319 0.5000000 0.4372681), wk = 0.0029499 k( 102) = ( 0.5548905 0.5000000 0.4451095), wk = 0.0029499 k( 103) = ( 0.5470490 0.5000000 0.4529510), wk = 0.0029499 k( 104) = ( 0.5392075 0.5000000 0.4607925), wk = 0.0029499 k( 105) = ( 0.5313660 0.5000000 0.4686340), wk = 0.0029499 k( 106) = ( 0.5235245 0.5000000 0.4764755), wk = 0.0029499 k( 107) = ( 0.5156830 0.5000000 0.4843170), wk = 0.0029499 k( 108) = ( 0.5078415 0.5000000 0.4921585), wk = 0.0029499 k( 109) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029499 k( 110) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029499 k( 111) = ( 0.4923077 0.4923077 0.4923077), wk = 0.0029499 k( 112) = ( 0.4846154 0.4846154 0.4846154), wk = 0.0029499 k( 113) = ( 0.4769231 0.4769231 0.4769231), wk = 0.0029499 k( 114) = ( 0.4692308 0.4692308 0.4692308), wk = 0.0029499 k( 115) = ( 0.4615385 0.4615385 0.4615385), wk = 0.0029499 k( 116) = ( 0.4538462 0.4538462 0.4538462), wk = 0.0029499 k( 117) = ( 0.4461539 0.4461539 0.4461539), wk = 0.0029499 k( 118) = ( 0.4384615 0.4384615 0.4384615), wk = 0.0029499 k( 119) = ( 0.4307692 0.4307692 0.4307692), wk = 0.0029499 k( 120) = ( 0.4230769 0.4230769 0.4230769), wk = 0.0029499 k( 121) = ( 0.4153846 0.4153846 0.4153846), wk = 0.0029499 k( 122) = ( 0.4076923 0.4076923 0.4076923), wk = 0.0029499 k( 123) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0029499 k( 124) = ( 0.3923077 0.3923077 0.3923077), wk = 0.0029499 k( 125) = ( 0.3846154 0.3846154 0.3846154), wk = 0.0029499 k( 126) = ( 0.3769231 0.3769231 0.3769231), wk = 0.0029499 k( 127) = ( 0.3692308 0.3692308 0.3692308), wk = 0.0029499 k( 128) = ( 0.3615385 0.3615385 0.3615385), wk = 0.0029499 k( 129) = ( 0.3538462 0.3538462 0.3538461), wk = 0.0029499 k( 130) = ( 0.3461538 0.3461538 0.3461538), wk = 0.0029499 k( 131) = ( 0.3384615 0.3384615 0.3384615), wk = 0.0029499 k( 132) = ( 0.3307692 0.3307692 0.3307692), wk = 0.0029499 k( 133) = ( 0.3230769 0.3230769 0.3230769), wk = 0.0029499 k( 134) = ( 0.3153846 0.3153846 0.3153846), wk = 0.0029499 k( 135) = ( 0.3076923 0.3076923 0.3076923), wk = 0.0029499 k( 136) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0029499 k( 137) = ( 0.2923077 0.2923077 0.2923077), wk = 0.0029499 k( 138) = ( 0.2846154 0.2846154 0.2846154), wk = 0.0029499 k( 139) = ( 0.2769231 0.2769231 0.2769231), wk = 0.0029499 k( 140) = ( 0.2692308 0.2692308 0.2692308), wk = 0.0029499 k( 141) = ( 0.2615385 0.2615385 0.2615385), wk = 0.0029499 k( 142) = ( 0.2538461 0.2538461 0.2538461), wk = 0.0029499 k( 143) = ( 0.2461539 0.2461539 0.2461539), wk = 0.0029499 k( 144) = ( 0.2384615 0.2384615 0.2384615), wk = 0.0029499 k( 145) = ( 0.2307692 0.2307692 0.2307692), wk = 0.0029499 k( 146) = ( 0.2230769 0.2230769 0.2230769), wk = 0.0029499 k( 147) = ( 0.2153846 0.2153846 0.2153846), wk = 0.0029499 k( 148) = ( 0.2076923 0.2076923 0.2076923), wk = 0.0029499 k( 149) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0029499 k( 150) = ( 0.1923077 0.1923077 0.1923077), wk = 0.0029499 k( 151) = ( 0.1846154 0.1846154 0.1846154), wk = 0.0029499 k( 152) = ( 0.1769231 0.1769231 0.1769231), wk = 0.0029499 k( 153) = ( 0.1692308 0.1692308 0.1692308), wk = 0.0029499 k( 154) = ( 0.1615385 0.1615385 0.1615385), wk = 0.0029499 k( 155) = ( 0.1538461 0.1538461 0.1538461), wk = 0.0029499 k( 156) = ( 0.1461539 0.1461539 0.1461539), wk = 0.0029499 k( 157) = ( 0.1384615 0.1384615 0.1384615), wk = 0.0029499 k( 158) = ( 0.1307692 0.1307692 0.1307692), wk = 0.0029499 k( 159) = ( 0.1230769 0.1230769 0.1230769), wk = 0.0029499 k( 160) = ( 0.1153846 0.1153846 0.1153846), wk = 0.0029499 k( 161) = ( 0.1076923 0.1076923 0.1076923), wk = 0.0029499 k( 162) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0029499 k( 163) = ( 0.0923077 0.0923077 0.0923077), wk = 0.0029499 k( 164) = ( 0.0846154 0.0846154 0.0846154), wk = 0.0029499 k( 165) = ( 0.0769231 0.0769231 0.0769231), wk = 0.0029499 k( 166) = ( 0.0692308 0.0692308 0.0692308), wk = 0.0029499 k( 167) = ( 0.0615385 0.0615385 0.0615385), wk = 0.0029499 k( 168) = ( 0.0538462 0.0538462 0.0538462), wk = 0.0029499 k( 169) = ( 0.0461539 0.0461539 0.0461538), wk = 0.0029499 k( 170) = ( 0.0384615 0.0384615 0.0384615), wk = 0.0029499 k( 171) = ( 0.0307692 0.0307692 0.0307692), wk = 0.0029499 k( 172) = ( 0.0230769 0.0230769 0.0230769), wk = 0.0029499 k( 173) = ( 0.0153846 0.0153846 0.0153846), wk = 0.0029499 k( 174) = ( 0.0076923 0.0076923 0.0076923), wk = 0.0029499 k( 175) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 176) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 177) = ( 0.0079465 -0.0000000 -0.0079465), wk = 0.0029499 k( 178) = ( 0.0158930 -0.0000000 -0.0158930), wk = 0.0029499 k( 179) = ( 0.0238395 0.0000000 -0.0238395), wk = 0.0029499 k( 180) = ( 0.0317860 -0.0000000 -0.0317860), wk = 0.0029499 k( 181) = ( 0.0397325 -0.0000000 -0.0397325), wk = 0.0029499 k( 182) = ( 0.0476791 0.0000000 -0.0476791), wk = 0.0029499 k( 183) = ( 0.0556256 -0.0000000 -0.0556256), wk = 0.0029499 k( 184) = ( 0.0635721 -0.0000000 -0.0635721), wk = 0.0029499 k( 185) = ( 0.0715186 -0.0000000 -0.0715186), wk = 0.0029499 k( 186) = ( 0.0794651 -0.0000000 -0.0794651), wk = 0.0029499 k( 187) = ( 0.0874116 -0.0000000 -0.0874116), wk = 0.0029499 k( 188) = ( 0.0953581 -0.0000000 -0.0953581), wk = 0.0029499 k( 189) = ( 0.1033046 0.0000000 -0.1033046), wk = 0.0029499 k( 190) = ( 0.1112511 0.0000000 -0.1112511), wk = 0.0029499 k( 191) = ( 0.1191976 -0.0000000 -0.1191976), wk = 0.0029499 k( 192) = ( 0.1271442 -0.0000000 -0.1271442), wk = 0.0029499 k( 193) = ( 0.1350907 -0.0000000 -0.1350907), wk = 0.0029499 k( 194) = ( 0.1430372 -0.0000000 -0.1430372), wk = 0.0029499 k( 195) = ( 0.1509837 0.0000000 -0.1509837), wk = 0.0029499 k( 196) = ( 0.1589302 0.0000000 -0.1589302), wk = 0.0029499 k( 197) = ( 0.1668767 -0.0000000 -0.1668767), wk = 0.0029499 k( 198) = ( 0.1748232 0.0000000 -0.1748232), wk = 0.0029499 k( 199) = ( 0.1827697 0.0000000 -0.1827697), wk = 0.0029499 k( 200) = ( 0.1907162 -0.0000000 -0.1907162), wk = 0.0029499 k( 201) = ( 0.1986627 0.0000000 -0.1986627), wk = 0.0029499 k( 202) = ( 0.2066092 0.0000000 -0.2066092), wk = 0.0029499 k( 203) = ( 0.2145557 -0.0000000 -0.2145557), wk = 0.0029499 k( 204) = ( 0.2225023 0.0000000 -0.2225023), wk = 0.0029499 k( 205) = ( 0.2304488 -0.0000000 -0.2304488), wk = 0.0029499 k( 206) = ( 0.2383953 -0.0000000 -0.2383953), wk = 0.0029499 k( 207) = ( 0.2463418 0.0000000 -0.2463418), wk = 0.0029499 k( 208) = ( 0.2542883 -0.0000000 -0.2542883), wk = 0.0029499 k( 209) = ( 0.2622348 -0.0000000 -0.2622348), wk = 0.0029499 k( 210) = ( 0.2701813 -0.0000000 -0.2701813), wk = 0.0029499 k( 211) = ( 0.2781278 -0.0000000 -0.2781278), wk = 0.0029499 k( 212) = ( 0.2860743 -0.0000000 -0.2860743), wk = 0.0029499 k( 213) = ( 0.2940209 0.0000000 -0.2940209), wk = 0.0029499 k( 214) = ( 0.3019674 0.0000000 -0.3019674), wk = 0.0029499 k( 215) = ( 0.3099139 0.0000000 -0.3099139), wk = 0.0029499 k( 216) = ( 0.3178604 0.0000000 -0.3178604), wk = 0.0029499 k( 217) = ( 0.3258069 0.0000000 -0.3258069), wk = 0.0029499 k( 218) = ( 0.3337534 -0.0000000 -0.3337534), wk = 0.0029499 k( 219) = ( 0.3416999 -0.0000000 -0.3416999), wk = 0.0029499 k( 220) = ( 0.3496464 -0.0000000 -0.3496464), wk = 0.0029499 k( 221) = ( 0.3575929 -0.0000000 -0.3575929), wk = 0.0029499 k( 222) = ( 0.3655394 -0.0000000 -0.3655394), wk = 0.0029499 k( 223) = ( 0.3734859 -0.0000000 -0.3734859), wk = 0.0029499 k( 224) = ( 0.3814324 -0.0000000 -0.3814324), wk = 0.0029499 k( 225) = ( 0.3893790 -0.0000000 -0.3893790), wk = 0.0029499 k( 226) = ( 0.3973255 -0.0000000 -0.3973255), wk = 0.0029499 k( 227) = ( 0.4052720 -0.0000000 -0.4052720), wk = 0.0029499 k( 228) = ( 0.4132185 -0.0000000 -0.4132185), wk = 0.0029499 k( 229) = ( 0.4211650 -0.0000000 -0.4211650), wk = 0.0029499 k( 230) = ( 0.4291115 -0.0000000 -0.4291115), wk = 0.0029499 k( 231) = ( 0.4370580 0.0000000 -0.4370580), wk = 0.0029499 k( 232) = ( 0.4450045 0.0000000 -0.4450045), wk = 0.0029499 k( 233) = ( 0.4529510 0.0000000 -0.4529510), wk = 0.0029499 k( 234) = ( 0.5470490 0.4529510 -0.0000000), wk = 0.0029499 k( 235) = ( 0.5392075 0.4607925 -0.0000000), wk = 0.0029499 k( 236) = ( 0.5313660 0.4686340 0.0000000), wk = 0.0029499 k( 237) = ( 0.5235245 0.4764755 -0.0000000), wk = 0.0029499 k( 238) = ( 0.5156830 0.4843170 -0.0000000), wk = 0.0029499 k( 239) = ( 0.5078415 0.4921585 -0.0000000), wk = 0.0029499 k( 240) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0029499 k( 241) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0029499 k( 242) = ( 0.5013838 0.5013838 0.0119383), wk = 0.0029499 k( 243) = ( 0.5027676 0.5027676 0.0238766), wk = 0.0029499 k( 244) = ( 0.5041514 0.5041514 0.0358149), wk = 0.0029499 k( 245) = ( 0.5055352 0.5055352 0.0477532), wk = 0.0029499 k( 246) = ( 0.5069190 0.5069190 0.0596915), wk = 0.0029499 k( 247) = ( 0.5083028 0.5083028 0.0716298), wk = 0.0029499 k( 248) = ( 0.5096865 0.5096865 0.0835681), wk = 0.0029499 k( 249) = ( 0.5110703 0.5110703 0.0955064), wk = 0.0029499 k( 250) = ( 0.5124541 0.5124541 0.1074447), wk = 0.0029499 k( 251) = ( 0.5138379 0.5138379 0.1193830), wk = 0.0029499 k( 252) = ( 0.5152217 0.5152217 0.1313213), wk = 0.0029499 k( 253) = ( 0.5166055 0.5166055 0.1432595), wk = 0.0029499 k( 254) = ( 0.5179893 0.5179893 0.1551978), wk = 0.0029499 k( 255) = ( 0.5193731 0.5193731 0.1671361), wk = 0.0029499 k( 256) = ( 0.5207569 0.5207569 0.1790744), wk = 0.0029499 k( 257) = ( 0.5221407 0.5221407 0.1910127), wk = 0.0029499 k( 258) = ( 0.5235245 0.5235245 0.2029510), wk = 0.0029499 k( 259) = ( 0.5249083 0.5249083 0.2148893), wk = 0.0029499 k( 260) = ( 0.5262921 0.5262921 0.2268276), wk = 0.0029499 k( 261) = ( 0.5276759 0.5276759 0.2387659), wk = 0.0029499 k( 262) = ( 0.5290596 0.5290596 0.2507042), wk = 0.0029499 k( 263) = ( 0.5304435 0.5304434 0.2626425), wk = 0.0029499 k( 264) = ( 0.5318272 0.5318272 0.2745808), wk = 0.0029499 k( 265) = ( 0.5332110 0.5332110 0.2865191), wk = 0.0029499 k( 266) = ( 0.5345948 0.5345948 0.2984574), wk = 0.0029499 k( 267) = ( 0.5359786 0.5359786 0.3103957), wk = 0.0029499 k( 268) = ( 0.5373624 0.5373624 0.3223340), wk = 0.0029499 k( 269) = ( 0.5387462 0.5387462 0.3342723), wk = 0.0029499 k( 270) = ( 0.5401300 0.5401300 0.3462106), wk = 0.0029499 k( 271) = ( 0.5415138 0.5415138 0.3581489), wk = 0.0029499 k( 272) = ( 0.5428976 0.5428976 0.3700872), wk = 0.0029499 k( 273) = ( 0.5442814 0.5442814 0.3820255), wk = 0.0029499 k( 274) = ( 0.5456652 0.5456652 0.3939638), wk = 0.0029499 k( 275) = ( 0.5470490 0.5470490 0.4059021), wk = 0.0029499 k( 276) = ( 0.5470490 0.5470490 0.4059021), wk = 0.0029499 k( 277) = ( 0.5427718 0.5427718 0.4144564), wk = 0.0029499 k( 278) = ( 0.5384946 0.5384946 0.4230108), wk = 0.0029499 k( 279) = ( 0.5342174 0.5342174 0.4315651), wk = 0.0029499 k( 280) = ( 0.5299403 0.5299403 0.4401195), wk = 0.0029499 k( 281) = ( 0.5256631 0.5256631 0.4486739), wk = 0.0029499 k( 282) = ( 0.5213859 0.5213859 0.4572282), wk = 0.0029499 k( 283) = ( 0.5171087 0.5171087 0.4657826), wk = 0.0029499 k( 284) = ( 0.5128315 0.5128315 0.4743369), wk = 0.0029499 k( 285) = ( 0.5085544 0.5085544 0.4828913), wk = 0.0029499 k( 286) = ( 0.5042772 0.5042772 0.4914456), wk = 0.0029499 k( 287) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029499 k( 288) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0029499 k( 289) = ( 0.5018451 0.0088814 0.0088814), wk = 0.0029499 k( 290) = ( 0.5036901 0.0177628 0.0177628), wk = 0.0029499 k( 291) = ( 0.5055352 0.0266442 0.0266442), wk = 0.0029499 k( 292) = ( 0.5073802 0.0355256 0.0355256), wk = 0.0029499 k( 293) = ( 0.5092253 0.0444070 0.0444070), wk = 0.0029499 k( 294) = ( 0.5110703 0.0532884 0.0532884), wk = 0.0029499 k( 295) = ( 0.5129154 0.0621698 0.0621697), wk = 0.0029499 k( 296) = ( 0.5147605 0.0710511 0.0710511), wk = 0.0029499 k( 297) = ( 0.5166055 0.0799325 0.0799325), wk = 0.0029499 k( 298) = ( 0.5184506 0.0888139 0.0888139), wk = 0.0029499 k( 299) = ( 0.5202956 0.0976953 0.0976953), wk = 0.0029499 k( 300) = ( 0.5221407 0.1065767 0.1065767), wk = 0.0029499 k( 301) = ( 0.5239858 0.1154581 0.1154581), wk = 0.0029499 k( 302) = ( 0.5258308 0.1243395 0.1243395), wk = 0.0029499 k( 303) = ( 0.5276759 0.1332209 0.1332209), wk = 0.0029499 k( 304) = ( 0.5295209 0.1421023 0.1421023), wk = 0.0029499 k( 305) = ( 0.5313660 0.1509837 0.1509837), wk = 0.0029499 k( 306) = ( 0.5332110 0.1598651 0.1598651), wk = 0.0029499 k( 307) = ( 0.5350561 0.1687465 0.1687465), wk = 0.0029499 k( 308) = ( 0.5369012 0.1776279 0.1776279), wk = 0.0029499 k( 309) = ( 0.5387462 0.1865092 0.1865092), wk = 0.0029499 k( 310) = ( 0.5405913 0.1953906 0.1953906), wk = 0.0029499 k( 311) = ( 0.5424363 0.2042720 0.2042720), wk = 0.0029499 k( 312) = ( 0.5442814 0.2131534 0.2131534), wk = 0.0029499 k( 313) = ( 0.5461264 0.2220348 0.2220348), wk = 0.0029499 k( 314) = ( 0.5479715 0.2309162 0.2309162), wk = 0.0029499 k( 315) = ( 0.5498165 0.2397976 0.2397976), wk = 0.0029499 k( 316) = ( 0.5516616 0.2486790 0.2486790), wk = 0.0029499 k( 317) = ( 0.5535067 0.2575604 0.2575604), wk = 0.0029499 k( 318) = ( 0.5553517 0.2664418 0.2664418), wk = 0.0029499 k( 319) = ( 0.5571968 0.2753232 0.2753232), wk = 0.0029499 k( 320) = ( 0.5590418 0.2842046 0.2842046), wk = 0.0029499 k( 321) = ( 0.5608869 0.2930860 0.2930860), wk = 0.0029499 k( 322) = ( 0.5627319 0.3019674 0.3019674), wk = 0.0029499 k( 323) = ( 0.5645770 0.3108488 0.3108488), wk = 0.0029499 k( 324) = ( 0.5664221 0.3197301 0.3197301), wk = 0.0029499 k( 325) = ( 0.5682671 0.3286115 0.3286115), wk = 0.0029499 k( 326) = ( 0.5701122 0.3374929 0.3374929), wk = 0.0029499 k( 327) = ( 0.5719572 0.3463743 0.3463743), wk = 0.0029499 k( 328) = ( 0.5738023 0.3552557 0.3552557), wk = 0.0029499 k( 329) = ( 0.5756474 0.3641371 0.3641371), wk = 0.0029499 k( 330) = ( 0.5774924 0.3730185 0.3730185), wk = 0.0029499 k( 331) = ( 0.5793375 0.3818999 0.3818999), wk = 0.0029499 k( 332) = ( 0.5811825 0.3907813 0.3907813), wk = 0.0029499 k( 333) = ( 0.5830276 0.3996627 0.3996627), wk = 0.0029499 k( 334) = ( 0.5848726 0.4085441 0.4085441), wk = 0.0029499 k( 335) = ( 0.5867177 0.4174255 0.4174255), wk = 0.0029499 k( 336) = ( 0.5885628 0.4263069 0.4263069), wk = 0.0029499 k( 337) = ( 0.5904078 0.4351882 0.4351882), wk = 0.0029499 k( 338) = ( 0.5922529 0.4440696 0.4440696), wk = 0.0029499 k( 339) = ( 0.5940979 0.4529510 0.4529510), wk = 0.0029499 Dense grid: 35559 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 12631 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 96, 26) NL pseudopotentials 0.05 Mb ( 48, 63) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 990) G-vector shells 0.01 Mb ( 806) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 96, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.05 Mb ( 63, 2, 26) Check: negative/imaginary core charge= -0.000006 0.000000 The potential is recalculated from file : ./BaC2.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.8 secs Computing kpt #: 2 total cpu time spent up to now is 2.9 secs Computing kpt #: 3 total cpu time spent up to now is 3.0 secs Computing kpt #: 4 total cpu time spent up to now is 3.1 secs Computing kpt #: 5 total cpu time spent up to now is 3.2 secs Computing kpt #: 6 total cpu time spent up to now is 3.4 secs Computing kpt #: 7 total cpu time spent up to now is 3.5 secs Computing kpt #: 8 total cpu time spent up to now is 3.6 secs Computing kpt #: 9 total cpu time spent up to now is 3.7 secs Computing kpt #: 10 total cpu time spent up to now is 3.8 secs Computing kpt #: 11 total cpu time spent up to now is 3.9 secs Computing kpt #: 12 total cpu time spent up to now is 4.0 secs Computing kpt #: 13 total cpu time spent up to now is 4.1 secs Computing kpt #: 14 total cpu time spent up to now is 4.2 secs Computing kpt #: 15 total cpu time spent up to now is 4.3 secs Computing kpt #: 16 total cpu time spent up to now is 4.4 secs Computing kpt #: 17 total cpu time spent up to now is 4.5 secs Computing kpt #: 18 total cpu time spent up to now is 4.6 secs Computing kpt #: 19 total cpu time spent up to now is 4.7 secs Computing kpt #: 20 total cpu time spent up to now is 4.8 secs Computing kpt #: 21 total cpu time spent up to now is 4.9 secs Computing kpt #: 22 total cpu time spent up to now is 5.0 secs Computing kpt #: 23 total cpu time spent up to now is 5.1 secs Computing kpt #: 24 total cpu time spent up to now is 5.3 secs Computing kpt #: 25 total cpu time spent up to now is 5.4 secs Computing kpt #: 26 total cpu time spent up to now is 5.5 secs Computing kpt #: 27 total cpu time spent up to now is 5.6 secs Computing kpt #: 28 total cpu time spent up to now is 5.7 secs Computing kpt #: 29 total cpu time spent up to now is 5.8 secs Computing kpt #: 30 total cpu time spent up to now is 5.9 secs Computing kpt #: 31 total cpu time spent up to now is 6.0 secs Computing kpt #: 32 total cpu time spent up to now is 6.1 secs Computing kpt #: 33 total cpu time spent up to now is 6.2 secs Computing kpt #: 34 total cpu time spent up to now is 6.3 secs Computing kpt #: 35 total cpu time spent up to now is 6.4 secs Computing kpt #: 36 total cpu time spent up to now is 6.5 secs Computing kpt #: 37 total cpu time spent up to now is 6.6 secs Computing kpt #: 38 total cpu time spent up to now is 6.7 secs Computing kpt #: 39 total cpu time spent up to now is 6.8 secs Computing kpt #: 40 total cpu time spent up to now is 7.0 secs Computing kpt #: 41 total cpu time spent up to now is 7.1 secs Computing kpt #: 42 total cpu time spent up to now is 7.2 secs Computing kpt #: 43 total cpu time spent up to now is 7.3 secs Computing kpt #: 44 total cpu time spent up to now is 7.4 secs Computing kpt #: 45 total cpu time spent up to now is 7.5 secs Computing kpt #: 46 total cpu time spent up to now is 7.6 secs Computing kpt #: 47 total cpu time spent up to now is 7.7 secs Computing kpt #: 48 total cpu time spent up to now is 7.8 secs Computing kpt #: 49 total cpu time spent up to now is 7.9 secs Computing kpt #: 50 total cpu time spent up to now is 8.0 secs Computing kpt #: 51 total cpu time spent up to now is 8.1 secs Computing kpt #: 52 total cpu time spent up to now is 8.2 secs Computing kpt #: 53 total cpu time spent up to now is 8.3 secs Computing kpt #: 54 total cpu time spent up to now is 8.4 secs Computing kpt #: 55 total cpu time spent up to now is 8.6 secs Computing kpt #: 56 total cpu time spent up to now is 8.7 secs Computing kpt #: 57 total cpu time spent up to now is 8.8 secs Computing kpt #: 58 total cpu time spent up to now is 8.9 secs Computing kpt #: 59 total cpu time spent up to now is 9.0 secs Computing kpt #: 60 total cpu time spent up to now is 9.1 secs Computing kpt #: 61 total cpu time spent up to now is 9.2 secs Computing kpt #: 62 total cpu time spent up to now is 9.3 secs Computing kpt #: 63 total cpu time spent up to now is 9.4 secs Computing kpt #: 64 total cpu time spent up to now is 9.5 secs Computing kpt #: 65 total cpu time spent up to now is 9.6 secs Computing kpt #: 66 total cpu time spent up to now is 9.7 secs Computing kpt #: 67 total cpu time spent up to now is 9.8 secs Computing kpt #: 68 total cpu time spent up to now is 9.9 secs Computing kpt #: 69 total cpu time spent up to now is 10.0 secs Computing kpt #: 70 total cpu time spent up to now is 10.1 secs Computing kpt #: 71 total cpu time spent up to now is 10.2 secs Computing kpt #: 72 total cpu time spent up to now is 10.4 secs Computing kpt #: 73 total cpu time spent up to now is 10.5 secs Computing kpt #: 74 total cpu time spent up to now is 10.6 secs Computing kpt #: 75 total cpu time spent up to now is 10.7 secs Computing kpt #: 76 total cpu time spent up to now is 10.8 secs Computing kpt #: 77 total cpu time spent up to now is 10.9 secs Computing kpt #: 78 total cpu time spent up to now is 11.0 secs Computing kpt #: 79 total cpu time spent up to now is 11.1 secs Computing kpt #: 80 total cpu time spent up to now is 11.2 secs Computing kpt #: 81 total cpu time spent up to now is 11.3 secs Computing kpt #: 82 total cpu time spent up to now is 11.4 secs Computing kpt #: 83 total cpu time spent up to now is 11.5 secs Computing kpt #: 84 total cpu time spent up to now is 11.6 secs Computing kpt #: 85 total cpu time spent up to now is 11.7 secs Computing kpt #: 86 total cpu time spent up to now is 11.9 secs Computing kpt #: 87 total cpu time spent up to now is 12.0 secs Computing kpt #: 88 total cpu time spent up to now is 12.1 secs Computing kpt #: 89 total cpu time spent up to now is 12.2 secs Computing kpt #: 90 total cpu time spent up to now is 12.3 secs Computing kpt #: 91 total cpu time spent up to now is 12.4 secs Computing kpt #: 92 total cpu time spent up to now is 12.5 secs Computing kpt #: 93 total cpu time spent up to now is 12.7 secs Computing kpt #: 94 total cpu time spent up to now is 12.8 secs Computing kpt #: 95 total cpu time spent up to now is 12.9 secs Computing kpt #: 96 total cpu time spent up to now is 13.0 secs Computing kpt #: 97 total cpu time spent up to now is 13.1 secs Computing kpt #: 98 total cpu time spent up to now is 13.3 secs Computing kpt #: 99 total cpu time spent up to now is 13.4 secs Computing kpt #: 100 total cpu time spent up to now is 13.5 secs Computing kpt #: 101 total cpu time spent up to now is 13.6 secs Computing kpt #: 102 total cpu time spent up to now is 13.8 secs Computing kpt #: 103 total cpu time spent up to now is 13.9 secs Computing kpt #: 104 total cpu time spent up to now is 14.0 secs Computing kpt #: 105 total cpu time spent up to now is 14.1 secs Computing kpt #: 106 total cpu time spent up to now is 14.3 secs Computing kpt #: 107 total cpu time spent up to now is 14.4 secs Computing kpt #: 108 total cpu time spent up to now is 14.5 secs Computing kpt #: 109 total cpu time spent up to now is 14.7 secs Computing kpt #: 110 total cpu time spent up to now is 14.8 secs Computing kpt #: 111 total cpu time spent up to now is 14.9 secs Computing kpt #: 112 total cpu time spent up to now is 15.1 secs Computing kpt #: 113 total cpu time spent up to now is 15.2 secs Computing kpt #: 114 total cpu time spent up to now is 15.3 secs Computing kpt #: 115 total cpu time spent up to now is 15.4 secs Computing kpt #: 116 total cpu time spent up to now is 15.6 secs Computing kpt #: 117 total cpu time spent up to now is 15.7 secs Computing kpt #: 118 total cpu time spent up to now is 15.8 secs Computing kpt #: 119 total cpu time spent up to now is 15.9 secs Computing kpt #: 120 total cpu time spent up to now is 16.1 secs Computing kpt #: 121 total cpu time spent up to now is 16.2 secs Computing kpt #: 122 total cpu time spent up to now is 16.3 secs Computing kpt #: 123 total cpu time spent up to now is 16.4 secs Computing kpt #: 124 total cpu time spent up to now is 16.6 secs Computing kpt #: 125 total cpu time spent up to now is 16.7 secs Computing kpt #: 126 total cpu time spent up to now is 16.8 secs Computing kpt #: 127 total cpu time spent up to now is 16.9 secs Computing kpt #: 128 total cpu time spent up to now is 17.1 secs Computing kpt #: 129 total cpu time spent up to now is 17.2 secs Computing kpt #: 130 total cpu time spent up to now is 17.3 secs Computing kpt #: 131 total cpu time spent up to now is 17.5 secs Computing kpt #: 132 total cpu time spent up to now is 17.6 secs Computing kpt #: 133 total cpu time spent up to now is 17.7 secs Computing kpt #: 134 total cpu time spent up to now is 17.8 secs Computing kpt #: 135 total cpu time spent up to now is 17.9 secs Computing kpt #: 136 total cpu time spent up to now is 18.0 secs Computing kpt #: 137 total cpu time spent up to now is 18.2 secs Computing kpt #: 138 total cpu time spent up to now is 18.3 secs Computing kpt #: 139 total cpu time spent up to now is 18.4 secs Computing kpt #: 140 total cpu time spent up to now is 18.5 secs Computing kpt #: 141 total cpu time spent up to now is 18.6 secs Computing kpt #: 142 total cpu time spent up to now is 18.7 secs Computing kpt #: 143 total cpu time spent up to now is 18.8 secs Computing kpt #: 144 total cpu time spent up to now is 18.9 secs Computing kpt #: 145 total cpu time spent up to now is 19.0 secs Computing kpt #: 146 total cpu time spent up to now is 19.1 secs Computing kpt #: 147 total cpu time spent up to now is 19.2 secs Computing kpt #: 148 total cpu time spent up to now is 19.3 secs Computing kpt #: 149 total cpu time spent up to now is 19.4 secs Computing kpt #: 150 total cpu time spent up to now is 19.5 secs Computing kpt #: 151 total cpu time spent up to now is 19.6 secs Computing kpt #: 152 total cpu time spent up to now is 19.7 secs Computing kpt #: 153 total cpu time spent up to now is 19.9 secs Computing kpt #: 154 total cpu time spent up to now is 20.0 secs Computing kpt #: 155 total cpu time spent up to now is 20.1 secs Computing kpt #: 156 total cpu time spent up to now is 20.2 secs Computing kpt #: 157 total cpu time spent up to now is 20.3 secs Computing kpt #: 158 total cpu time spent up to now is 20.4 secs Computing kpt #: 159 total cpu time spent up to now is 20.5 secs Computing kpt #: 160 total cpu time spent up to now is 20.6 secs Computing kpt #: 161 total cpu time spent up to now is 20.7 secs Computing kpt #: 162 total cpu time spent up to now is 20.9 secs Computing kpt #: 163 total cpu time spent up to now is 21.0 secs Computing kpt #: 164 total cpu time spent up to now is 21.1 secs Computing kpt #: 165 total cpu time spent up to now is 21.2 secs Computing kpt #: 166 total cpu time spent up to now is 21.3 secs Computing kpt #: 167 total cpu time spent up to now is 21.4 secs Computing kpt #: 168 total cpu time spent up to now is 21.5 secs Computing kpt #: 169 total cpu time spent up to now is 21.6 secs Computing kpt #: 170 total cpu time spent up to now is 21.7 secs Computing kpt #: 171 total cpu time spent up to now is 21.8 secs Computing kpt #: 172 total cpu time spent up to now is 21.9 secs Computing kpt #: 173 total cpu time spent up to now is 22.0 secs Computing kpt #: 174 total cpu time spent up to now is 22.1 secs Computing kpt #: 175 total cpu time spent up to now is 22.2 secs Computing kpt #: 176 total cpu time spent up to now is 22.3 secs Computing kpt #: 177 total cpu time spent up to now is 22.4 secs Computing kpt #: 178 total cpu time spent up to now is 22.5 secs Computing kpt #: 179 total cpu time spent up to now is 22.6 secs Computing kpt #: 180 total cpu time spent up to now is 22.7 secs Computing kpt #: 181 total cpu time spent up to now is 22.8 secs Computing kpt #: 182 total cpu time spent up to now is 22.9 secs Computing kpt #: 183 total cpu time spent up to now is 23.1 secs Computing kpt #: 184 total cpu time spent up to now is 23.2 secs Computing kpt #: 185 total cpu time spent up to now is 23.3 secs Computing kpt #: 186 total cpu time spent up to now is 23.4 secs Computing kpt #: 187 total cpu time spent up to now is 23.5 secs Computing kpt #: 188 total cpu time spent up to now is 23.6 secs Computing kpt #: 189 total cpu time spent up to now is 23.7 secs Computing kpt #: 190 total cpu time spent up to now is 23.8 secs Computing kpt #: 191 total cpu time spent up to now is 23.9 secs Computing kpt #: 192 total cpu time spent up to now is 24.0 secs Computing kpt #: 193 total cpu time spent up to now is 24.1 secs Computing kpt #: 194 total cpu time spent up to now is 24.2 secs Computing kpt #: 195 total cpu time spent up to now is 24.4 secs Computing kpt #: 196 total cpu time spent up to now is 24.5 secs Computing kpt #: 197 total cpu time spent up to now is 24.6 secs Computing kpt #: 198 total cpu time spent up to now is 24.7 secs Computing kpt #: 199 total cpu time spent up to now is 24.8 secs Computing kpt #: 200 total cpu time spent up to now is 24.9 secs Computing kpt #: 201 total cpu time spent up to now is 25.0 secs Computing kpt #: 202 total cpu time spent up to now is 25.1 secs Computing kpt #: 203 total cpu time spent up to now is 25.2 secs Computing kpt #: 204 total cpu time spent up to now is 25.3 secs Computing kpt #: 205 total cpu time spent up to now is 25.4 secs Computing kpt #: 206 total cpu time spent up to now is 25.6 secs Computing kpt #: 207 total cpu time spent up to now is 25.7 secs Computing kpt #: 208 total cpu time spent up to now is 25.8 secs Computing kpt #: 209 total cpu time spent up to now is 25.9 secs Computing kpt #: 210 total cpu time spent up to now is 26.1 secs Computing kpt #: 211 total cpu time spent up to now is 26.2 secs Computing kpt #: 212 total cpu time spent up to now is 26.3 secs Computing kpt #: 213 total cpu time spent up to now is 26.4 secs Computing kpt #: 214 total cpu time spent up to now is 26.6 secs Computing kpt #: 215 total cpu time spent up to now is 26.7 secs Computing kpt #: 216 total cpu time spent up to now is 26.8 secs Computing kpt #: 217 total cpu time spent up to now is 26.9 secs Computing kpt #: 218 total cpu time spent up to now is 27.1 secs Computing kpt #: 219 total cpu time spent up to now is 27.2 secs Computing kpt #: 220 total cpu time spent up to now is 27.3 secs Computing kpt #: 221 total cpu time spent up to now is 27.4 secs Computing kpt #: 222 total cpu time spent up to now is 27.5 secs Computing kpt #: 223 total cpu time spent up to now is 27.7 secs Computing kpt #: 224 total cpu time spent up to now is 27.8 secs Computing kpt #: 225 total cpu time spent up to now is 27.9 secs Computing kpt #: 226 total cpu time spent up to now is 28.0 secs Computing kpt #: 227 total cpu time spent up to now is 28.1 secs Computing kpt #: 228 total cpu time spent up to now is 28.2 secs Computing kpt #: 229 total cpu time spent up to now is 28.3 secs Computing kpt #: 230 total cpu time spent up to now is 28.4 secs Computing kpt #: 231 total cpu time spent up to now is 28.5 secs Computing kpt #: 232 total cpu time spent up to now is 28.6 secs Computing kpt #: 233 total cpu time spent up to now is 28.7 secs Computing kpt #: 234 total cpu time spent up to now is 28.8 secs Computing kpt #: 235 total cpu time spent up to now is 28.9 secs Computing kpt #: 236 total cpu time spent up to now is 29.0 secs Computing kpt #: 237 total cpu time spent up to now is 29.1 secs Computing kpt #: 238 total cpu time spent up to now is 29.2 secs Computing kpt #: 239 total cpu time spent up to now is 29.3 secs Computing kpt #: 240 total cpu time spent up to now is 29.4 secs Computing kpt #: 241 total cpu time spent up to now is 29.5 secs Computing kpt #: 242 total cpu time spent up to now is 29.6 secs Computing kpt #: 243 total cpu time spent up to now is 29.7 secs Computing kpt #: 244 total cpu time spent up to now is 29.8 secs Computing kpt #: 245 total cpu time spent up to now is 29.9 secs Computing kpt #: 246 total cpu time spent up to now is 30.0 secs Computing kpt #: 247 total cpu time spent up to now is 30.1 secs Computing kpt #: 248 total cpu time spent up to now is 30.2 secs Computing kpt #: 249 total cpu time spent up to now is 30.3 secs Computing kpt #: 250 total cpu time spent up to now is 30.4 secs Computing kpt #: 251 total cpu time spent up to now is 30.5 secs Computing kpt #: 252 total cpu time spent up to now is 30.6 secs Computing kpt #: 253 total cpu time spent up to now is 30.7 secs Computing kpt #: 254 total cpu time spent up to now is 30.7 secs Computing kpt #: 255 total cpu time spent up to now is 30.8 secs Computing kpt #: 256 total cpu time spent up to now is 30.9 secs Computing kpt #: 257 total cpu time spent up to now is 31.0 secs Computing kpt #: 258 total cpu time spent up to now is 31.4 secs Computing kpt #: 259 total cpu time spent up to now is 31.5 secs Computing kpt #: 260 total cpu time spent up to now is 31.6 secs Computing kpt #: 261 total cpu time spent up to now is 31.7 secs Computing kpt #: 262 total cpu time spent up to now is 31.8 secs Computing kpt #: 263 total cpu time spent up to now is 31.9 secs Computing kpt #: 264 total cpu time spent up to now is 32.1 secs Computing kpt #: 265 total cpu time spent up to now is 32.2 secs Computing kpt #: 266 total cpu time spent up to now is 32.3 secs Computing kpt #: 267 total cpu time spent up to now is 32.4 secs Computing kpt #: 268 total cpu time spent up to now is 32.5 secs Computing kpt #: 269 total cpu time spent up to now is 32.6 secs Computing kpt #: 270 total cpu time spent up to now is 32.7 secs Computing kpt #: 271 total cpu time spent up to now is 32.8 secs Computing kpt #: 272 total cpu time spent up to now is 32.9 secs Computing kpt #: 273 total cpu time spent up to now is 33.1 secs Computing kpt #: 274 total cpu time spent up to now is 33.2 secs Computing kpt #: 275 total cpu time spent up to now is 33.3 secs Computing kpt #: 276 total cpu time spent up to now is 33.4 secs Computing kpt #: 277 total cpu time spent up to now is 33.6 secs Computing kpt #: 278 total cpu time spent up to now is 33.7 secs Computing kpt #: 279 total cpu time spent up to now is 33.8 secs Computing kpt #: 280 total cpu time spent up to now is 33.9 secs Computing kpt #: 281 total cpu time spent up to now is 34.1 secs Computing kpt #: 282 total cpu time spent up to now is 34.2 secs Computing kpt #: 283 total cpu time spent up to now is 34.3 secs Computing kpt #: 284 total cpu time spent up to now is 34.4 secs Computing kpt #: 285 total cpu time spent up to now is 34.6 secs Computing kpt #: 286 total cpu time spent up to now is 34.7 secs Computing kpt #: 287 total cpu time spent up to now is 34.8 secs Computing kpt #: 288 total cpu time spent up to now is 34.9 secs Computing kpt #: 289 total cpu time spent up to now is 35.0 secs Computing kpt #: 290 total cpu time spent up to now is 35.1 secs Computing kpt #: 291 total cpu time spent up to now is 35.2 secs Computing kpt #: 292 total cpu time spent up to now is 35.4 secs Computing kpt #: 293 total cpu time spent up to now is 35.5 secs Computing kpt #: 294 total cpu time spent up to now is 35.6 secs Computing kpt #: 295 total cpu time spent up to now is 35.7 secs Computing kpt #: 296 total cpu time spent up to now is 35.8 secs Computing kpt #: 297 total cpu time spent up to now is 35.9 secs Computing kpt #: 298 total cpu time spent up to now is 36.0 secs Computing kpt #: 299 total cpu time spent up to now is 36.1 secs Computing kpt #: 300 total cpu time spent up to now is 36.2 secs Computing kpt #: 301 total cpu time spent up to now is 36.3 secs Computing kpt #: 302 total cpu time spent up to now is 36.4 secs Computing kpt #: 303 total cpu time spent up to now is 36.5 secs Computing kpt #: 304 total cpu time spent up to now is 36.6 secs Computing kpt #: 305 total cpu time spent up to now is 36.8 secs Computing kpt #: 306 total cpu time spent up to now is 36.9 secs Computing kpt #: 307 total cpu time spent up to now is 37.0 secs Computing kpt #: 308 total cpu time spent up to now is 37.1 secs Computing kpt #: 309 total cpu time spent up to now is 37.2 secs Computing kpt #: 310 total cpu time spent up to now is 37.3 secs Computing kpt #: 311 total cpu time spent up to now is 37.4 secs Computing kpt #: 312 total cpu time spent up to now is 37.5 secs Computing kpt #: 313 total cpu time spent up to now is 37.6 secs Computing kpt #: 314 total cpu time spent up to now is 37.7 secs Computing kpt #: 315 total cpu time spent up to now is 37.8 secs Computing kpt #: 316 total cpu time spent up to now is 37.9 secs Computing kpt #: 317 total cpu time spent up to now is 38.0 secs Computing kpt #: 318 total cpu time spent up to now is 38.1 secs Computing kpt #: 319 total cpu time spent up to now is 38.2 secs Computing kpt #: 320 total cpu time spent up to now is 38.4 secs Computing kpt #: 321 total cpu time spent up to now is 38.5 secs Computing kpt #: 322 total cpu time spent up to now is 38.6 secs Computing kpt #: 323 total cpu time spent up to now is 38.7 secs Computing kpt #: 324 total cpu time spent up to now is 38.8 secs Computing kpt #: 325 total cpu time spent up to now is 38.9 secs Computing kpt #: 326 total cpu time spent up to now is 39.0 secs Computing kpt #: 327 total cpu time spent up to now is 39.2 secs Computing kpt #: 328 total cpu time spent up to now is 39.3 secs Computing kpt #: 329 total cpu time spent up to now is 39.4 secs Computing kpt #: 330 total cpu time spent up to now is 39.5 secs Computing kpt #: 331 total cpu time spent up to now is 39.7 secs Computing kpt #: 332 total cpu time spent up to now is 39.8 secs Computing kpt #: 333 total cpu time spent up to now is 39.9 secs Computing kpt #: 334 total cpu time spent up to now is 40.0 secs Computing kpt #: 335 total cpu time spent up to now is 40.2 secs Computing kpt #: 336 total cpu time spent up to now is 40.3 secs Computing kpt #: 337 total cpu time spent up to now is 40.4 secs Computing kpt #: 338 total cpu time spent up to now is 40.5 secs Computing kpt #: 339 total cpu time spent up to now is 40.7 secs ethr = 5.56E-08, avg # of iterations = 14.8 total cpu time spent up to now is 40.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1605 PWs) bands (ev): -18.2053 -18.2053 -4.6176 -4.6176 -4.4536 -4.4536 -2.4486 -2.4486 -2.3249 -2.3249 5.7633 5.7633 6.0684 6.0684 7.3843 7.3843 7.4832 7.4832 9.4021 9.4021 9.4184 9.4184 13.6163 13.6163 13.6579 13.6579 k = 0.0116-0.0014-0.0012 ( 1591 PWs) bands (ev): -18.2052 -18.2052 -4.6228 -4.6228 -4.4492 -4.4492 -2.4483 -2.4483 -2.3250 -2.3250 5.7560 5.7560 6.0732 6.0732 7.3836 7.3836 7.4823 7.4823 9.4054 9.4054 9.4225 9.4225 13.6168 13.6168 13.6585 13.6585 k = 0.0233-0.0027-0.0024 ( 1586 PWs) bands (ev): -18.2047 -18.2047 -4.6370 -4.6370 -4.4373 -4.4373 -2.4474 -2.4474 -2.3254 -2.3254 5.7354 5.7354 6.0863 6.0863 7.3810 7.3810 7.4795 7.4795 9.4126 9.4126 9.4374 9.4374 13.6178 13.6178 13.6610 13.6610 k = 0.0349-0.0041-0.0037 ( 1584 PWs) bands (ev): -18.2039 -18.2039 -4.6576 -4.6576 -4.4207 -4.4207 -2.4459 -2.4459 -2.3259 -2.3259 5.7043 5.7043 6.1052 6.1052 7.3766 7.3766 7.4749 7.4749 9.4210 9.4210 9.4656 9.4656 13.6180 13.6180 13.6666 13.6666 k = 0.0465-0.0054-0.0049 ( 1584 PWs) bands (ev): -18.2029 -18.2029 -4.6823 -4.6823 -4.4015 -4.4015 -2.4439 -2.4439 -2.3266 -2.3266 5.6652 5.6652 6.1272 6.1272 7.3708 7.3708 7.4687 7.4687 9.4312 9.4312 9.5060 9.5060 13.6158 13.6158 13.6768 13.6768 k = 0.0581-0.0068-0.0061 ( 1582 PWs) bands (ev): -18.2015 -18.2015 -4.7097 -4.7097 -4.3811 -4.3811 -2.4414 -2.4414 -2.3274 -2.3274 5.6202 5.6202 6.1504 6.1504 7.3635 7.3635 7.4612 7.4612 9.4437 9.4437 9.5574 9.5574 13.6109 13.6109 13.6918 13.6918 k = 0.0698-0.0081-0.0073 ( 1582 PWs) bands (ev): -18.1998 -18.1998 -4.7392 -4.7392 -4.3602 -4.3602 -2.4384 -2.4384 -2.3283 -2.3283 5.5705 5.5705 6.1739 6.1739 7.3550 7.3550 7.4525 7.4525 9.4588 9.4588 9.6193 9.6193 13.6036 13.6036 13.7113 13.7113 k = 0.0814-0.0095-0.0086 ( 1584 PWs) bands (ev): -18.1979 -18.1979 -4.7701 -4.7701 -4.3392 -4.3392 -2.4351 -2.4351 -2.3290 -2.3290 5.5171 5.5171 6.1967 6.1967 7.3453 7.3453 7.4431 7.4431 9.4765 9.4765 9.6907 9.6907 13.5942 13.5942 13.7348 13.7348 k = 0.0930-0.0109-0.0098 ( 1579 PWs) bands (ev): -18.1957 -18.1957 -4.8021 -4.8021 -4.3185 -4.3185 -2.4315 -2.4315 -2.3295 -2.3295 5.4607 5.4607 6.2185 6.2185 7.3344 7.3344 7.4334 7.4334 9.4968 9.4968 9.7711 9.7711 13.5827 13.5827 13.7621 13.7621 k = 0.1047-0.0122-0.0110 ( 1577 PWs) bands (ev): -18.1932 -18.1932 -4.8352 -4.8352 -4.2981 -4.2981 -2.4278 -2.4278 -2.3297 -2.3297 5.4018 5.4018 6.2390 6.2390 7.3222 7.3222 7.4239 7.4239 9.5196 9.5196 9.8599 9.8599 13.5695 13.5695 13.7928 13.7928 k = 0.1163-0.0136-0.0122 ( 1579 PWs) bands (ev): -18.1905 -18.1905 -4.8691 -4.8691 -4.2782 -4.2782 -2.4241 -2.4241 -2.3293 -2.3293 5.3408 5.3408 6.2579 6.2579 7.3085 7.3085 7.4151 7.4151 9.5450 9.5450 9.9563 9.9563 13.5545 13.5545 13.8265 13.8265 k = 0.1279-0.0149-0.0134 ( 1579 PWs) bands (ev): -18.1875 -18.1875 -4.9037 -4.9037 -4.2588 -4.2588 -2.4205 -2.4205 -2.3282 -2.3282 5.2781 5.2781 6.2751 6.2751 7.2933 7.2933 7.4074 7.4074 9.5729 9.5729 10.0598 10.0598 13.5377 13.5377 13.8631 13.8631 k = 0.1395-0.0163-0.0147 ( 1579 PWs) bands (ev): -18.1843 -18.1843 -4.9388 -4.9388 -4.2399 -4.2399 -2.4173 -2.4173 -2.3262 -2.3262 5.2141 5.2141 6.2905 6.2905 7.2765 7.2765 7.4012 7.4012 9.6032 9.6032 10.1699 10.1699 13.5191 13.5191 13.9022 13.9022 k = 0.1512-0.0176-0.0159 ( 1579 PWs) bands (ev): -18.1809 -18.1809 -4.9744 -4.9744 -4.2216 -4.2216 -2.4146 -2.4146 -2.3231 -2.3231 5.1492 5.1492 6.3040 6.3040 7.2579 7.2579 7.3967 7.3967 9.6361 9.6361 10.2861 10.2861 13.4987 13.4987 13.9436 13.9436 k = 0.1628-0.0190-0.0171 ( 1582 PWs) bands (ev): -18.1773 -18.1773 -5.0103 -5.0103 -4.2039 -4.2039 -2.4124 -2.4124 -2.3189 -2.3189 5.0835 5.0835 6.3157 6.3157 7.2378 7.2378 7.3940 7.3940 9.6713 9.6713 10.4080 10.4080 13.4763 13.4763 13.9867 13.9867 k = 0.1744-0.0204-0.0183 ( 1579 PWs) bands (ev): -18.1736 -18.1736 -5.0465 -5.0465 -4.1868 -4.1868 -2.4108 -2.4108 -2.3135 -2.3135 5.0175 5.0175 6.3254 6.3254 7.2163 7.2163 7.3930 7.3930 9.7089 9.7089 10.5350 10.5350 13.4520 13.4520 14.0314 14.0314 k = 0.1860-0.0217-0.0196 ( 1578 PWs) bands (ev): -18.1697 -18.1697 -5.0827 -5.0827 -4.1703 -4.1703 -2.4097 -2.4097 -2.3070 -2.3070 4.9515 4.9515 6.3332 6.3332 7.1936 7.1936 7.3936 7.3936 9.7489 9.7489 10.6669 10.6669 13.4257 13.4257 14.0770 14.0770 k = 0.1977-0.0231-0.0208 ( 1580 PWs) bands (ev): -18.1657 -18.1657 -5.1191 -5.1191 -4.1544 -4.1544 -2.4091 -2.4091 -2.2995 -2.2995 4.8856 4.8856 6.3392 6.3392 7.1698 7.1698 7.3957 7.3957 9.7912 9.7912 10.8031 10.8031 13.3971 13.3971 14.1232 14.1232 k = 0.2093-0.0244-0.0220 ( 1580 PWs) bands (ev): -18.1615 -18.1615 -5.1553 -5.1553 -4.1391 -4.1391 -2.4089 -2.4089 -2.2911 -2.2911 4.8202 4.8202 6.3433 6.3433 7.1453 7.1453 7.3991 7.3991 9.8357 9.8357 10.9433 10.9433 13.3663 13.3663 14.1694 14.1694 k = 0.2209-0.0258-0.0232 ( 1574 PWs) bands (ev): -18.1573 -18.1573 -5.1913 -5.1913 -4.1244 -4.1244 -2.4089 -2.4089 -2.2819 -2.2819 4.7555 4.7555 6.3458 6.3458 7.1202 7.1202 7.4037 7.4037 9.8824 9.8824 11.0871 11.0871 13.3331 13.3331 14.2150 14.2150 k = 0.2326-0.0271-0.0245 ( 1574 PWs) bands (ev): -18.1530 -18.1530 -5.2270 -5.2270 -4.1103 -4.1103 -2.4090 -2.4090 -2.2721 -2.2721 4.6917 4.6917 6.3467 6.3467 7.0947 7.0947 7.4091 7.4091 9.9313 9.9313 11.2341 11.2341 13.2972 13.2972 14.2593 14.2593 k = 0.2442-0.0285-0.0257 ( 1576 PWs) bands (ev): -18.1487 -18.1487 -5.2623 -5.2623 -4.0968 -4.0968 -2.4092 -2.4092 -2.2618 -2.2618 4.6291 4.6291 6.3461 6.3461 7.0689 7.0689 7.4154 7.4154 9.9823 9.9823 11.3839 11.3839 13.2588 13.2588 14.3017 14.3017 k = 0.2558-0.0299-0.0269 ( 1577 PWs) bands (ev): -18.1443 -18.1443 -5.2970 -5.2970 -4.0839 -4.0839 -2.4094 -2.4094 -2.2512 -2.2512 4.5678 4.5678 6.3442 6.3442 7.0431 7.0431 7.4222 7.4222 10.0354 10.0354 11.5360 11.5360 13.2175 13.2175 14.3412 14.3412 k = 0.2674-0.0312-0.0281 ( 1577 PWs) bands (ev): -18.1400 -18.1400 -5.3310 -5.3310 -4.0716 -4.0716 -2.4095 -2.4095 -2.2403 -2.2403 4.5081 4.5081 6.3411 6.3411 7.0173 7.0173 7.4295 7.4295 10.0904 10.0904 11.6900 11.6900 13.1734 13.1734 14.3773 14.3773 k = 0.2791-0.0326-0.0293 ( 1575 PWs) bands (ev): -18.1357 -18.1357 -5.3643 -5.3643 -4.0599 -4.0599 -2.4096 -2.4096 -2.2292 -2.2292 4.4501 4.4501 6.3370 6.3370 6.9918 6.9918 7.4371 7.4371 10.1474 10.1474 11.8455 11.8455 13.1264 13.1264 14.4091 14.4091 k = 0.2907-0.0339-0.0306 ( 1573 PWs) bands (ev): -18.1314 -18.1314 -5.3966 -5.3966 -4.0487 -4.0487 -2.4095 -2.4095 -2.2181 -2.2181 4.3940 4.3940 6.3321 6.3321 6.9667 6.9667 7.4448 7.4448 10.2062 10.2062 12.0019 12.0019 13.0765 13.0765 14.4360 14.4360 k = 0.3023-0.0353-0.0318 ( 1573 PWs) bands (ev): -18.1272 -18.1272 -5.4280 -5.4280 -4.0382 -4.0382 -2.4093 -2.4093 -2.2070 -2.2070 4.3400 4.3400 6.3264 6.3264 6.9422 6.9422 7.4525 7.4525 10.2668 10.2668 12.1587 12.1587 13.0237 13.0237 14.4575 14.4575 k = 0.3140-0.0366-0.0330 ( 1577 PWs) bands (ev): -18.1231 -18.1231 -5.4582 -5.4582 -4.0282 -4.0282 -2.4090 -2.4090 -2.1960 -2.1960 4.2883 4.2883 6.3201 6.3201 6.9183 6.9183 7.4602 7.4602 10.3290 10.3290 12.3153 12.3153 12.9681 12.9681 14.4736 14.4736 k = 0.3256-0.0380-0.0342 ( 1578 PWs) bands (ev): -18.1191 -18.1191 -5.4871 -5.4871 -4.0189 -4.0189 -2.4086 -2.4086 -2.1852 -2.1852 4.2389 4.2389 6.3133 6.3133 6.8951 6.8951 7.4677 7.4677 10.3928 10.3928 12.4709 12.4709 12.9099 12.9099 14.4842 14.4842 k = 0.3372-0.0394-0.0355 ( 1580 PWs) bands (ev): -18.1153 -18.1153 -5.5148 -5.5148 -4.0101 -4.0101 -2.4081 -2.4081 -2.1747 -2.1747 4.1920 4.1920 6.3064 6.3064 6.8729 6.8729 7.4749 7.4749 10.4580 10.4580 12.6243 12.6243 12.8501 12.8501 14.4898 14.4898 k = 0.3488-0.0407-0.0367 ( 1582 PWs) bands (ev): -18.1116 -18.1116 -5.5410 -5.5410 -4.0019 -4.0019 -2.4075 -2.4075 -2.1646 -2.1646 4.1478 4.1478 6.2992 6.2992 6.8517 6.8517 7.4818 7.4818 10.5244 10.5244 12.7561 12.7561 12.8074 12.8074 14.4910 14.4910 k = 0.3605-0.0421-0.0379 ( 1581 PWs) bands (ev): -18.1081 -18.1081 -5.5656 -5.5656 -3.9943 -3.9943 -2.4068 -2.4068 -2.1549 -2.1549 4.1063 4.1063 6.2921 6.2921 6.8317 6.8317 7.4884 7.4884 10.5919 10.5919 12.7148 12.7148 12.9329 12.9329 14.4884 14.4884 k = 0.3721-0.0434-0.0391 ( 1579 PWs) bands (ev): -18.1048 -18.1048 -5.5886 -5.5886 -3.9873 -3.9873 -2.4061 -2.4061 -2.1456 -2.1456 4.0678 4.0678 6.2850 6.2850 6.8128 6.8128 7.4945 7.4945 10.6602 10.6602 12.6489 12.6489 13.0777 13.0777 14.4827 14.4827 k = 0.3837-0.0448-0.0403 ( 1581 PWs) bands (ev): -18.1017 -18.1017 -5.6099 -5.6099 -3.9809 -3.9809 -2.4054 -2.4054 -2.1370 -2.1370 4.0322 4.0322 6.2782 6.2782 6.7953 6.7953 7.5002 7.5002 10.7291 10.7291 12.5806 12.5806 13.2191 13.2191 14.4745 14.4745 k = 0.3953-0.0461-0.0416 ( 1583 PWs) bands (ev): -18.0989 -18.0989 -5.6295 -5.6295 -3.9751 -3.9751 -2.4046 -2.4046 -2.1290 -2.1290 3.9997 3.9997 6.2716 6.2716 6.7792 6.7792 7.5053 7.5053 10.7980 10.7980 12.5113 12.5113 13.3552 13.3552 14.4644 14.4644 k = 0.4070-0.0475-0.0428 ( 1580 PWs) bands (ev): -18.0963 -18.0963 -5.6471 -5.6471 -3.9699 -3.9699 -2.4038 -2.4038 -2.1216 -2.1216 3.9704 3.9704 6.2656 6.2656 6.7646 6.7646 7.5100 7.5100 10.8666 10.8666 12.4419 12.4419 13.4850 13.4850 14.4529 14.4529 k = 0.4186-0.0489-0.0440 ( 1580 PWs) bands (ev): -18.0940 -18.0940 -5.6629 -5.6629 -3.9654 -3.9654 -2.4031 -2.4031 -2.1150 -2.1150 3.9443 3.9443 6.2600 6.2600 6.7515 6.7515 7.5142 7.5142 10.9341 10.9341 12.3730 12.3730 13.6072 13.6072 14.4401 14.4401 k = 0.4302-0.0502-0.0452 ( 1580 PWs) bands (ev): -18.0919 -18.0919 -5.6766 -5.6766 -3.9614 -3.9614 -2.4025 -2.4025 -2.1091 -2.1091 3.9216 3.9216 6.2550 6.2550 6.7401 6.7401 7.5178 7.5178 10.9997 10.9997 12.3060 12.3060 13.7206 13.7206 14.4261 14.4261 k = 0.4419-0.0516-0.0465 ( 1584 PWs) bands (ev): -18.0902 -18.0902 -5.6884 -5.6884 -3.9580 -3.9580 -2.4019 -2.4019 -2.1041 -2.1041 3.9023 3.9023 6.2506 6.2506 6.7303 6.7303 7.5208 7.5208 11.0620 11.0620 12.2421 12.2421 13.8237 13.8237 14.4112 14.4112 k = 0.4535-0.0529-0.0477 ( 1578 PWs) bands (ev): -18.0887 -18.0887 -5.6980 -5.6980 -3.9552 -3.9552 -2.4014 -2.4014 -2.1000 -2.1000 3.8864 3.8864 6.2470 6.2470 6.7223 6.7223 7.5234 7.5234 11.1194 11.1194 12.1834 12.1834 13.9151 13.9151 14.3951 14.3951 k = 0.4651-0.0543-0.0489 ( 1580 PWs) bands (ev): -18.0876 -18.0876 -5.7055 -5.7055 -3.9531 -3.9531 -2.4009 -2.4009 -2.0967 -2.0967 3.8740 3.8740 6.2441 6.2441 6.7159 6.7159 7.5253 7.5253 11.1694 11.1694 12.1321 12.1321 13.9928 13.9928 14.3783 14.3783 k = 0.4767-0.0556-0.0501 ( 1580 PWs) bands (ev): -18.0868 -18.0868 -5.7110 -5.7110 -3.9515 -3.9515 -2.4006 -2.4006 -2.0944 -2.0944 3.8651 3.8651 6.2420 6.2420 6.7114 6.7114 7.5267 7.5267 11.2091 11.2091 12.0916 12.0916 14.0542 14.0542 14.3617 14.3617 k = 0.4884-0.0570-0.0514 ( 1578 PWs) bands (ev): -18.0863 -18.0863 -5.7142 -5.7142 -3.9506 -3.9506 -2.4005 -2.4005 -2.0929 -2.0929 3.8597 3.8597 6.2407 6.2407 6.7087 6.7087 7.5276 7.5276 11.2348 11.2348 12.0652 12.0652 14.0952 14.0952 14.3483 14.3483 k = 0.5000-0.0583-0.0526 ( 1580 PWs) bands (ev): -18.0861 -18.0861 -5.7153 -5.7153 -3.9503 -3.9503 -2.4004 -2.4004 -2.0925 -2.0925 3.8579 3.8579 6.2403 6.2403 6.7078 6.7078 7.5279 7.5279 11.2438 11.2438 12.0560 12.0560 14.1100 14.1100 14.3427 14.3427 k = 0.5000-0.0583-0.0526 ( 1580 PWs) bands (ev): -18.0861 -18.0861 -5.7153 -5.7153 -3.9503 -3.9503 -2.4004 -2.4004 -2.0925 -2.0925 3.8579 3.8579 6.2403 6.2403 6.7078 6.7078 7.5279 7.5279 11.2438 11.2438 12.0560 12.0560 14.1100 14.1100 14.3427 14.3427 k = 0.5000-0.0503-0.0615 ( 1580 PWs) bands (ev): -18.0860 -18.0860 -5.7146 -5.7146 -3.9510 -3.9510 -2.4016 -2.4016 -2.0934 -2.0934 3.8601 3.8601 6.2385 6.2385 6.7092 6.7092 7.5275 7.5275 11.2462 11.2462 12.0567 12.0567 14.1111 14.1111 14.3436 14.3436 k = 0.5000-0.0423-0.0704 ( 1582 PWs) bands (ev): -18.0856 -18.0856 -5.7124 -5.7124 -3.9532 -3.9532 -2.4051 -2.4051 -2.0963 -2.0963 3.8665 3.8665 6.2331 6.2331 6.7134 6.7134 7.5265 7.5265 11.2534 11.2534 12.0590 12.0590 14.1143 14.1143 14.3460 14.3460 k = 0.5000-0.0343-0.0793 ( 1590 PWs) bands (ev): -18.0849 -18.0849 -5.7087 -5.7087 -3.9567 -3.9567 -2.4110 -2.4110 -2.1011 -2.1011 3.8770 3.8770 6.2242 6.2242 6.7202 6.7202 7.5250 7.5250 11.2653 11.2653 12.0625 12.0625 14.1195 14.1195 14.3499 14.3499 k = 0.5000-0.0263-0.0881 ( 1586 PWs) bands (ev): -18.0840 -18.0840 -5.7035 -5.7035 -3.9616 -3.9616 -2.4191 -2.4191 -2.1078 -2.1078 3.8916 3.8916 6.2119 6.2119 6.7297 6.7297 7.5230 7.5230 11.2818 11.2818 12.0674 12.0674 14.1268 14.1268 14.3552 14.3552 k = 0.5000-0.0183-0.0970 ( 1580 PWs) bands (ev): -18.0828 -18.0828 -5.6969 -5.6969 -3.9679 -3.9679 -2.4295 -2.4295 -2.1163 -2.1163 3.9100 3.9100 6.1965 6.1965 6.7416 6.7416 7.5205 7.5205 11.3030 11.3030 12.0732 12.0732 14.1361 14.1361 14.3616 14.3616 k = 0.5000-0.0103-0.1059 ( 1582 PWs) bands (ev): -18.0814 -18.0814 -5.6889 -5.6889 -3.9755 -3.9755 -2.4420 -2.4420 -2.1266 -2.1266 3.9319 3.9319 6.1780 6.1780 6.7557 6.7557 7.5178 7.5178 11.3287 11.3287 12.0797 12.0797 14.1472 14.1472 14.3687 14.3687 k = 0.5000-0.0023-0.1148 ( 1580 PWs) bands (ev): -18.0797 -18.0797 -5.6795 -5.6795 -3.9843 -3.9843 -2.4566 -2.4566 -2.1385 -2.1385 3.9571 3.9571 6.1568 6.1568 6.7717 6.7717 7.5149 7.5149 11.3587 11.3587 12.0865 12.0865 14.1601 14.1601 14.3762 14.3762 k = 0.5000 0.0058-0.1237 ( 1580 PWs) bands (ev): -18.0777 -18.0777 -5.6686 -5.6686 -3.9944 -3.9944 -2.4731 -2.4731 -2.1521 -2.1521 3.9851 3.9851 6.1331 6.1331 6.7892 6.7892 7.5122 7.5122 11.3931 11.3931 12.0934 12.0934 14.1745 14.1745 14.3834 14.3834 k = 0.5000 0.0138-0.1326 ( 1576 PWs) bands (ev): -18.0755 -18.0755 -5.6564 -5.6564 -4.0055 -4.0055 -2.4915 -2.4915 -2.1672 -2.1672 4.0155 4.0155 6.1073 6.1073 6.8079 6.8079 7.5099 7.5099 11.4315 11.4315 12.0998 12.0998 14.1905 14.1905 14.3894 14.3894 k = 0.5000 0.0218-0.1415 ( 1570 PWs) bands (ev): -18.0731 -18.0731 -5.6429 -5.6429 -4.0177 -4.0177 -2.5117 -2.5117 -2.1837 -2.1837 4.0479 4.0479 6.0799 6.0799 6.8272 6.8272 7.5083 7.5083 11.4739 11.4739 12.1055 12.1055 14.2077 14.2077 14.3929 14.3929 k = 0.5000 0.0298-0.1504 ( 1572 PWs) bands (ev): -18.0705 -18.0705 -5.6281 -5.6281 -4.0309 -4.0309 -2.5334 -2.5334 -2.2016 -2.2016 4.0817 4.0817 6.0510 6.0510 6.8465 6.8465 7.5078 7.5078 11.5201 11.5201 12.1100 12.1100 14.2260 14.2260 14.3925 14.3925 k = 0.5000 0.0378-0.1593 ( 1574 PWs) bands (ev): -18.0676 -18.0676 -5.6121 -5.6121 -4.0450 -4.0450 -2.5566 -2.5566 -2.2208 -2.2208 4.1162 4.1162 6.0214 6.0214 6.8652 6.8652 7.5088 7.5088 11.5699 11.5699 12.1130 12.1130 14.2452 14.2452 14.3863 14.3863 k = 0.5000 0.0458-0.1682 ( 1576 PWs) bands (ev): -18.0645 -18.0645 -5.5948 -5.5948 -4.0599 -4.0599 -2.5812 -2.5812 -2.2410 -2.2410 4.1509 4.1509 5.9913 5.9913 6.8825 6.8825 7.5118 7.5118 11.6231 11.6231 12.1141 12.1141 14.2647 14.2647 14.3724 14.3724 k = 0.5000 0.0538-0.1771 ( 1574 PWs) bands (ev): -18.0612 -18.0612 -5.5764 -5.5764 -4.0754 -4.0754 -2.6068 -2.6068 -2.2624 -2.2624 4.1849 4.1849 5.9613 5.9613 6.8977 6.8977 7.5172 7.5172 11.6795 11.6795 12.1132 12.1132 14.2830 14.2830 14.3506 14.3506 k = 0.5000 0.0618-0.1860 ( 1578 PWs) bands (ev): -18.0577 -18.0577 -5.5569 -5.5569 -4.0915 -4.0915 -2.6335 -2.6335 -2.2847 -2.2847 4.2176 4.2176 5.9319 5.9319 6.9099 6.9099 7.5255 7.5255 11.7390 11.7390 12.1100 12.1100 14.2881 14.2881 14.3319 14.3319 k = 0.5000 0.0699-0.1949 ( 1580 PWs) bands (ev): -18.0541 -18.0541 -5.5364 -5.5364 -4.1081 -4.1081 -2.6611 -2.6611 -2.3078 -2.3078 4.2481 4.2481 5.9037 5.9037 6.9187 6.9187 7.5370 7.5370 11.8013 11.8013 12.1046 12.1046 14.2544 14.2544 14.3424 14.3424 k = 0.5000 0.0779-0.2038 ( 1580 PWs) bands (ev): -18.0502 -18.0502 -5.5150 -5.5150 -4.1251 -4.1251 -2.6893 -2.6893 -2.3317 -2.3317 4.2757 4.2757 5.8771 5.8771 6.9232 6.9232 7.5520 7.5520 11.8661 11.8661 12.0972 12.0972 14.2020 14.2020 14.3641 14.3641 k = 0.5000 0.0859-0.2127 ( 1572 PWs) bands (ev): -18.0462 -18.0462 -5.4927 -5.4927 -4.1422 -4.1422 -2.7181 -2.7181 -2.3563 -2.3563 4.2996 4.2996 5.8526 5.8526 6.9233 6.9233 7.5705 7.5705 11.9332 11.9332 12.0882 12.0882 14.1422 14.1422 14.3886 14.3886 k = 0.5000 0.0939-0.2215 ( 1574 PWs) bands (ev): -18.0420 -18.0420 -5.4696 -5.4696 -4.1595 -4.1595 -2.7472 -2.7472 -2.3814 -2.3814 4.3190 4.3190 5.8306 5.8306 6.9187 6.9187 7.5922 7.5922 12.0012 12.0012 12.0789 12.0789 14.0788 14.0788 14.4149 14.4149 k = 0.5000 0.1019-0.2304 ( 1578 PWs) bands (ev): -18.0377 -18.0377 -5.4458 -5.4458 -4.1768 -4.1768 -2.7766 -2.7766 -2.4069 -2.4069 4.3333 4.3333 5.8114 5.8114 6.9092 6.9092 7.6169 7.6169 12.0528 12.0528 12.0871 12.0871 14.0150 14.0150 14.4430 14.4430 k = 0.5000 0.1099-0.2393 ( 1578 PWs) bands (ev): -18.0333 -18.0333 -5.4215 -5.4215 -4.1940 -4.1940 -2.8061 -2.8061 -2.4329 -2.4329 4.3420 4.3420 5.7950 5.7950 6.8950 6.8950 7.6440 7.6440 12.0485 12.0485 12.1527 12.1527 13.9530 13.9530 14.4728 14.4728 k = 0.5000 0.1179-0.2482 ( 1578 PWs) bands (ev): -18.0288 -18.0288 -5.3968 -5.3968 -4.2109 -4.2109 -2.8354 -2.8354 -2.4591 -2.4591 4.3448 4.3448 5.7814 5.7814 6.8763 6.8763 7.6730 7.6730 12.0377 12.0377 12.2269 12.2269 13.8945 13.8945 14.5046 14.5046 k = 0.5000 0.1259-0.2571 ( 1578 PWs) bands (ev): -18.0241 -18.0241 -5.3717 -5.3717 -4.2274 -4.2274 -2.8646 -2.8646 -2.4854 -2.4854 4.3415 4.3415 5.7704 5.7704 6.8532 6.8532 7.7033 7.7033 12.0275 12.0275 12.3032 12.3032 13.8412 13.8412 14.5386 14.5386 k = 0.5000 0.1340-0.2660 ( 1570 PWs) bands (ev): -18.0194 -18.0194 -5.3465 -5.3465 -4.2433 -4.2433 -2.8933 -2.8933 -2.5119 -2.5119 4.3322 4.3322 5.7617 5.7617 6.8259 6.8259 7.7346 7.7346 12.0194 12.0194 12.3810 12.3810 13.7942 13.7942 14.5748 14.5748 k = 0.5000 0.1420-0.2749 ( 1570 PWs) bands (ev): -18.0145 -18.0145 -5.3213 -5.3213 -4.2585 -4.2585 -2.9216 -2.9216 -2.5384 -2.5384 4.3171 4.3171 5.7545 5.7545 6.7946 6.7946 7.7661 7.7661 12.0142 12.0142 12.4598 12.4598 13.7544 13.7544 14.6133 14.6133 k = 0.5000 0.1500-0.2838 ( 1568 PWs) bands (ev): -18.0096 -18.0096 -5.2963 -5.2963 -4.2729 -4.2729 -2.9492 -2.9492 -2.5648 -2.5648 4.2965 4.2965 5.7483 5.7483 6.7594 6.7594 7.7975 7.7975 12.0130 12.0130 12.5393 12.5393 13.7228 13.7228 14.6543 14.6543 k = 0.5000 0.1580-0.2927 ( 1572 PWs) bands (ev): -18.0047 -18.0047 -5.2717 -5.2717 -4.2863 -4.2863 -2.9760 -2.9760 -2.5910 -2.5910 4.2709 4.2709 5.7423 5.7423 6.7203 6.7203 7.8284 7.8284 12.0167 12.0167 12.6194 12.6194 13.7000 13.7000 14.6978 14.6978 k = 0.5000 0.1660-0.3016 ( 1570 PWs) bands (ev): -17.9997 -17.9997 -5.2476 -5.2476 -4.2986 -4.2986 -3.0018 -3.0018 -2.6170 -2.6170 4.2409 4.2409 5.7358 5.7358 6.6777 6.6777 7.8585 7.8585 12.0261 12.0261 12.6997 12.6997 13.6864 13.6864 14.7436 14.7436 k = 0.5000 0.1740-0.3105 ( 1570 PWs) bands (ev): -17.9947 -17.9947 -5.2243 -5.2243 -4.3095 -4.3095 -3.0267 -3.0267 -2.6427 -2.6427 4.2069 4.2069 5.7280 5.7280 6.6316 6.6316 7.8876 7.8876 12.0417 12.0417 12.7801 12.7801 13.6827 13.6827 14.7918 14.7918 k = 0.5000 0.1820-0.3194 ( 1572 PWs) bands (ev): -17.9897 -17.9897 -5.2019 -5.2019 -4.3191 -4.3191 -3.0504 -3.0504 -2.6681 -2.6681 4.1696 4.1696 5.7185 5.7185 6.5820 6.5820 7.9155 7.9155 12.0642 12.0642 12.8603 12.8603 13.6889 13.6889 14.8421 14.8421 k = 0.5000 0.1900-0.3283 ( 1572 PWs) bands (ev): -17.9847 -17.9847 -5.1808 -5.1808 -4.3270 -4.3270 -3.0727 -3.0727 -2.6929 -2.6929 4.1293 4.1293 5.7067 5.7067 6.5292 6.5292 7.9422 7.9422 12.0941 12.0941 12.9402 12.9402 13.7053 13.7053 14.8946 14.8946 k = 0.5000 0.1981-0.3372 ( 1574 PWs) bands (ev): -17.9797 -17.9797 -5.1611 -5.1611 -4.3333 -4.3333 -3.0937 -3.0937 -2.7173 -2.7173 4.0867 4.0867 5.6922 5.6922 6.4734 6.4734 7.9674 7.9674 12.1316 12.1316 13.0197 13.0197 13.7317 13.7317 14.9490 14.9490 k = 0.5000 0.2061-0.3461 ( 1578 PWs) bands (ev): -17.9747 -17.9747 -5.1429 -5.1429 -4.3378 -4.3378 -3.1132 -3.1132 -2.7411 -2.7411 4.0421 4.0421 5.6748 5.6748 6.4145 6.4145 7.9912 7.9912 12.1770 12.1770 13.0988 13.0988 13.7679 13.7679 15.0050 15.0050 k = 0.5000 0.2141-0.3549 ( 1582 PWs) bands (ev): -17.9698 -17.9698 -5.1265 -5.1265 -4.3404 -4.3404 -3.1311 -3.1311 -2.7642 -2.7642 3.9960 3.9960 5.6543 5.6543 6.3531 6.3531 8.0135 8.0135 12.2303 12.2303 13.1777 13.1777 13.8136 13.8136 15.0625 15.0625 k = 0.5000 0.2221-0.3638 ( 1586 PWs) bands (ev): -17.9649 -17.9649 -5.1120 -5.1120 -4.3413 -4.3413 -3.1472 -3.1472 -2.7867 -2.7867 3.9487 3.9487 5.6308 5.6308 6.2891 6.2891 8.0344 8.0344 12.2914 12.2914 13.2566 13.2566 13.8680 13.8680 15.1212 15.1212 k = 0.5000 0.2301-0.3727 ( 1586 PWs) bands (ev): -17.9600 -17.9600 -5.0995 -5.0995 -4.3403 -4.3403 -3.1616 -3.1616 -2.8084 -2.8084 3.9005 3.9005 5.6042 5.6042 6.2231 6.2231 8.0540 8.0540 12.3601 12.3601 13.3359 13.3359 13.9304 13.9304 15.1808 15.1808 k = 0.5000 0.2381-0.3816 ( 1580 PWs) bands (ev): -17.9553 -17.9553 -5.0890 -5.0890 -4.3375 -4.3375 -3.1741 -3.1741 -2.8293 -2.8293 3.8517 3.8517 5.5749 5.5749 6.1553 6.1553 8.0724 8.0724 12.4363 12.4363 13.4158 13.4158 14.0000 14.0000 15.2409 15.2409 k = 0.5000 0.2461-0.3905 ( 1578 PWs) bands (ev): -17.9506 -17.9506 -5.0805 -5.0805 -4.3332 -4.3332 -3.1846 -3.1846 -2.8494 -2.8494 3.8026 3.8026 5.5430 5.5430 6.0858 6.0858 8.0895 8.0895 12.5195 12.5195 13.4967 13.4967 14.0760 14.0760 15.3012 15.3012 k = 0.5000 0.2542-0.3994 ( 1576 PWs) bands (ev): -17.9460 -17.9460 -5.0739 -5.0739 -4.3274 -4.3274 -3.1932 -3.1932 -2.8686 -2.8686 3.7534 3.7534 5.5089 5.5089 6.0151 6.0151 8.1054 8.1054 12.6093 12.6093 13.5787 13.5787 14.1574 14.1574 15.3613 15.3613 k = 0.5000 0.2622-0.4083 ( 1578 PWs) bands (ev): -17.9415 -17.9415 -5.0691 -5.0691 -4.3205 -4.3205 -3.1998 -3.1998 -2.8869 -2.8869 3.7044 3.7044 5.4729 5.4729 5.9436 5.9436 8.1203 8.1203 12.7052 12.7052 13.6619 13.6619 14.2437 14.2437 15.4206 15.4206 k = 0.5000 0.2702-0.4172 ( 1576 PWs) bands (ev): -17.9372 -17.9372 -5.0660 -5.0660 -4.3127 -4.3127 -3.2043 -3.2043 -2.9043 -2.9043 3.6557 3.6557 5.4353 5.4353 5.8715 5.8715 8.1342 8.1342 12.8067 12.8067 13.7463 13.7463 14.3341 14.3341 15.4788 15.4788 k = 0.5000 0.2782-0.4261 ( 1576 PWs) bands (ev): -17.9330 -17.9330 -5.0644 -5.0644 -4.3042 -4.3042 -3.2069 -3.2069 -2.9207 -2.9207 3.6075 3.6075 5.3966 5.3966 5.7994 5.7994 8.1472 8.1472 12.9132 12.9132 13.8317 13.8317 14.4280 14.4280 15.5355 15.5355 k = 0.5000 0.2862-0.4350 ( 1574 PWs) bands (ev): -17.9289 -17.9289 -5.0642 -5.0642 -4.2952 -4.2952 -3.2075 -3.2075 -2.9362 -2.9362 3.5601 3.5601 5.3571 5.3571 5.7274 5.7274 8.1593 8.1593 13.0242 13.0242 13.9179 13.9179 14.5250 14.5250 15.5901 15.5901 k = 0.5000 0.2942-0.4439 ( 1578 PWs) bands (ev): -17.9249 -17.9249 -5.0650 -5.0650 -4.2861 -4.2861 -3.2062 -3.2062 -2.9507 -2.9507 3.5135 3.5135 5.3173 5.3173 5.6561 5.6561 8.1707 8.1707 13.1389 13.1389 14.0044 14.0044 14.6246 14.6246 15.6424 15.6424 k = 0.5000 0.3022-0.4528 ( 1582 PWs) bands (ev): -17.9211 -17.9211 -5.0669 -5.0669 -4.2771 -4.2771 -3.2032 -3.2032 -2.9642 -2.9642 3.4680 3.4680 5.2774 5.2774 5.5857 5.5857 8.1813 8.1813 13.2567 13.2567 14.0909 14.0909 14.7262 14.7262 15.6919 15.6919 k = 0.5000 0.3102-0.4617 ( 1584 PWs) bands (ev): -17.9175 -17.9175 -5.0695 -5.0695 -4.2683 -4.2683 -3.1985 -3.1985 -2.9768 -2.9768 3.4237 3.4237 5.2379 5.2379 5.5168 5.5168 8.1912 8.1912 13.3771 13.3771 14.1769 14.1769 14.8295 14.8295 15.7385 15.7385 k = 0.5000 0.3183-0.4706 ( 1580 PWs) bands (ev): -17.9140 -17.9140 -5.0728 -5.0728 -4.2598 -4.2598 -3.1924 -3.1924 -2.9884 -2.9884 3.3809 3.3809 5.1991 5.1991 5.4496 5.4496 8.2005 8.2005 13.4994 13.4994 14.2620 14.2620 14.9339 14.9339 15.7821 15.7821 k = 0.5000 0.3263-0.4795 ( 1582 PWs) bands (ev): -17.9107 -17.9107 -5.0765 -5.0765 -4.2518 -4.2518 -3.1849 -3.1849 -2.9990 -2.9990 3.3396 3.3396 5.1613 5.1613 5.3844 5.3844 8.2092 8.2092 13.6227 13.6227 14.3454 14.3454 15.0389 15.0389 15.8224 15.8224 k = 0.5000 0.3343-0.4883 ( 1582 PWs) bands (ev): -17.9076 -17.9076 -5.0805 -5.0805 -4.2444 -4.2444 -3.1765 -3.1765 -3.0087 -3.0087 3.3001 3.3001 5.1249 5.1249 5.3217 5.3217 8.2172 8.2172 13.7465 13.7465 14.4268 14.4268 15.1439 15.1439 15.8596 15.8596 k = 0.5000 0.3423-0.4972 ( 1584 PWs) bands (ev): -17.9047 -17.9047 -5.0847 -5.0847 -4.2376 -4.2376 -3.1672 -3.1672 -3.0175 -3.0175 3.2625 3.2625 5.0899 5.0899 5.2618 5.2618 8.2247 8.2247 13.8700 13.8700 14.5057 14.5057 15.2480 15.2480 15.8937 15.8937 k = 0.5000 0.3503-0.5061 ( 1586 PWs) bands (ev): -17.9020 -17.9020 -5.0890 -5.0890 -4.2315 -4.2315 -3.1573 -3.1573 -3.0254 -3.0254 3.2269 3.2269 5.0568 5.0568 5.2050 5.2050 8.2316 8.2316 13.9923 13.9923 14.5815 14.5815 15.3505 15.3505 15.9248 15.9248 k = 0.5941 0.4341 0.2958 ( 1586 PWs) bands (ev): -17.9020 -17.9020 -5.0890 -5.0890 -4.2315 -4.2315 -3.1573 -3.1573 -3.0254 -3.0254 3.2269 3.2269 5.0568 5.0568 5.2050 5.2050 8.2316 8.2316 13.9923 13.9923 14.5815 14.5815 15.3505 15.3505 15.9248 15.9248 k = 0.5863 0.4350 0.3046 ( 1586 PWs) bands (ev): -17.8995 -17.8995 -5.0932 -5.0932 -4.2261 -4.2261 -3.1473 -3.1473 -3.0323 -3.0323 3.1940 3.1940 5.0261 5.0261 5.1523 5.1523 8.2378 8.2378 14.1109 14.1109 14.6530 14.6530 15.4489 15.4489 15.9525 15.9525 k = 0.5784 0.4359 0.3134 ( 1586 PWs) bands (ev): -17.8973 -17.8973 -5.0973 -5.0973 -4.2214 -4.2214 -3.1373 -3.1373 -3.0384 -3.0384 3.1635 3.1635 4.9976 4.9976 5.1033 5.1033 8.2435 8.2435 14.2266 14.2266 14.7208 14.7208 15.5437 15.5437 15.9774 15.9774 k = 0.5706 0.4368 0.3221 ( 1590 PWs) bands (ev): -17.8952 -17.8952 -5.1012 -5.1012 -4.2172 -4.2172 -3.1274 -3.1274 -3.0436 -3.0436 3.1353 3.1353 4.9713 4.9713 5.0580 5.0580 8.2487 8.2487 14.3384 14.3384 14.7848 14.7848 15.6337 15.6337 15.9996 15.9996 k = 0.5627 0.4377 0.3309 ( 1590 PWs) bands (ev): -17.8933 -17.8933 -5.1049 -5.1049 -4.2137 -4.2137 -3.1181 -3.1181 -3.0480 -3.0480 3.1097 3.1097 4.9475 4.9475 5.0169 5.0169 8.2533 8.2533 14.4449 14.4449 14.8449 14.8449 15.7179 15.7179 16.0192 16.0192 k = 0.5549 0.4386 0.3397 ( 1592 PWs) bands (ev): -17.8917 -17.8917 -5.1083 -5.1083 -4.2106 -4.2106 -3.1096 -3.1096 -3.0515 -3.0515 3.0869 3.0869 4.9262 4.9262 4.9801 4.9801 8.2574 8.2574 14.5445 14.5445 14.9012 14.9012 15.7947 15.7947 16.0360 16.0360 k = 0.5470 0.4396 0.3484 ( 1594 PWs) bands (ev): -17.8902 -17.8902 -5.1113 -5.1113 -4.2081 -4.2081 -3.1021 -3.1021 -3.0542 -3.0542 3.0668 3.0668 4.9076 4.9076 4.9478 4.9478 8.2608 8.2608 14.6353 14.6353 14.9538 14.9538 15.8631 15.8631 16.0502 16.0502 k = 0.5392 0.4405 0.3572 ( 1594 PWs) bands (ev): -17.8890 -17.8890 -5.1139 -5.1139 -4.2060 -4.2060 -3.0959 -3.0959 -3.0559 -3.0559 3.0496 3.0496 4.8916 4.8916 4.9202 4.9202 8.2639 8.2639 14.7151 14.7151 15.0029 15.0029 15.9216 15.9216 16.0615 16.0615 k = 0.5314 0.4414 0.3659 ( 1596 PWs) bands (ev): -17.8880 -17.8880 -5.1161 -5.1161 -4.2044 -4.2044 -3.0911 -3.0911 -3.0567 -3.0567 3.0354 3.0354 4.8784 4.8784 4.8974 4.8974 8.2663 8.2663 14.7818 14.7818 15.0484 15.0484 15.9689 15.9689 16.0697 16.0697 k = 0.5235 0.4423 0.3747 ( 1596 PWs) bands (ev): -17.8872 -17.8872 -5.1178 -5.1178 -4.2031 -4.2031 -3.0878 -3.0878 -3.0568 -3.0568 3.0243 3.0243 4.8679 4.8679 4.8798 4.8798 8.2682 8.2682 14.8336 14.8336 15.0889 15.0889 16.0038 16.0038 16.0747 16.0747 k = 0.5157 0.4432 0.3835 ( 1596 PWs) bands (ev): -17.8866 -17.8866 -5.1190 -5.1190 -4.2023 -4.2023 -3.0857 -3.0857 -3.0565 -3.0565 3.0164 3.0164 4.8601 4.8601 4.8674 4.8674 8.2696 8.2696 14.8702 14.8702 15.1219 15.1219 16.0257 16.0257 16.0772 16.0772 k = 0.5078 0.4441 0.3922 ( 1588 PWs) bands (ev): -17.8863 -17.8863 -5.1198 -5.1198 -4.2017 -4.2017 -3.0846 -3.0846 -3.0561 -3.0561 3.0116 3.0116 4.8550 4.8550 4.8604 4.8604 8.2704 8.2704 14.8918 14.8918 15.1438 15.1438 16.0358 16.0358 16.0788 16.0788 k = 0.5000 0.4450 0.4010 ( 1588 PWs) bands (ev): -17.8862 -17.8862 -5.1200 -5.1200 -4.2016 -4.2016 -3.0843 -3.0843 -3.0559 -3.0559 3.0100 3.0100 4.8531 4.8531 4.8583 4.8583 8.2707 8.2707 14.8988 14.8988 15.1515 15.1515 16.0382 16.0382 16.0795 16.0795 k = 0.5000 0.4450 0.4010 ( 1588 PWs) bands (ev): -17.8862 -17.8862 -5.1200 -5.1200 -4.2016 -4.2016 -3.0843 -3.0843 -3.0559 -3.0559 3.0100 3.0100 4.8531 4.8531 4.8583 4.8583 8.2707 8.2707 14.8988 14.8988 15.1515 15.1515 16.0382 16.0382 16.0795 16.0795 k = 0.4923 0.4382 0.3948 ( 1588 PWs) bands (ev): -17.8864 -17.8864 -5.1200 -5.1200 -4.2019 -4.2019 -3.0837 -3.0837 -3.0556 -3.0556 3.0126 3.0126 4.8544 4.8544 4.8595 4.8595 8.2674 8.2674 14.8906 14.8906 15.1406 15.1406 16.0489 16.0489 16.0870 16.0870 k = 0.4846 0.4314 0.3886 ( 1588 PWs) bands (ev): -17.8869 -17.8869 -5.1199 -5.1199 -4.2030 -4.2030 -3.0818 -3.0818 -3.0548 -3.0548 3.0205 3.0205 4.8583 4.8583 4.8632 4.8632 8.2575 8.2575 14.8666 14.8666 15.1094 15.1094 16.0795 16.0795 16.1081 16.1081 k = 0.4769 0.4245 0.3825 ( 1588 PWs) bands (ev): -17.8879 -17.8879 -5.1197 -5.1197 -4.2047 -4.2047 -3.0787 -3.0787 -3.0535 -3.0535 3.0335 3.0335 4.8648 4.8648 4.8694 4.8694 8.2411 8.2411 14.8287 14.8287 15.0616 15.0616 16.1262 16.1262 16.1389 16.1389 k = 0.4692 0.4177 0.3763 ( 1594 PWs) bands (ev): -17.8892 -17.8892 -5.1194 -5.1194 -4.2071 -4.2071 -3.0743 -3.0743 -3.0516 -3.0516 3.0517 3.0517 4.8738 4.8738 4.8779 4.8779 8.2186 8.2186 14.7793 14.7793 15.0015 15.0015 16.1718 16.1718 16.1847 16.1847 k = 0.4615 0.4108 0.3701 ( 1588 PWs) bands (ev): -17.8908 -17.8908 -5.1190 -5.1190 -4.2101 -4.2101 -3.0687 -3.0687 -3.0491 -3.0491 3.0748 3.0748 4.8855 4.8855 4.8890 4.8890 8.1899 8.1899 14.7209 14.7209 14.9325 14.9325 16.1982 16.1982 16.2512 16.2512 k = 0.4538 0.4040 0.3640 ( 1588 PWs) bands (ev): -17.8929 -17.8929 -5.1186 -5.1186 -4.2137 -4.2137 -3.0618 -3.0618 -3.0462 -3.0462 3.1029 3.1029 4.8997 4.8997 4.9024 4.9024 8.1556 8.1556 14.6558 14.6558 14.8575 14.8575 16.2171 16.2171 16.3226 16.3226 k = 0.4462 0.3971 0.3578 ( 1588 PWs) bands (ev): -17.8953 -17.8953 -5.1182 -5.1182 -4.2178 -4.2178 -3.0537 -3.0537 -3.0427 -3.0427 3.1356 3.1356 4.9164 4.9164 4.9183 4.9183 8.1161 8.1161 14.5858 14.5858 14.7785 14.7785 16.2312 16.2312 16.3961 16.3961 k = 0.4385 0.3903 0.3516 ( 1576 PWs) bands (ev): -17.8980 -17.8980 -5.1177 -5.1177 -4.2224 -4.2224 -3.0443 -3.0443 -3.0386 -3.0386 3.1728 3.1728 4.9356 4.9356 4.9365 4.9365 8.0718 8.0718 14.5124 14.5124 14.6970 14.6970 16.2418 16.2418 16.4684 16.4684 k = 0.4308 0.3834 0.3455 ( 1576 PWs) bands (ev): -17.9011 -17.9011 -5.1172 -5.1172 -4.2273 -4.2273 -3.0341 -3.0341 -3.0337 -3.0337 3.2143 3.2143 4.9570 4.9570 4.9573 4.9573 8.0230 8.0230 14.4367 14.4367 14.6138 14.6138 16.2475 16.2475 16.5329 16.5329 k = 0.4231 0.3766 0.3393 ( 1576 PWs) bands (ev): -17.9045 -17.9045 -5.1166 -5.1166 -4.2326 -4.2326 -3.0290 -3.0290 -3.0219 -3.0219 3.2598 3.2598 4.9799 4.9799 4.9814 4.9814 7.9705 7.9705 14.3596 14.3596 14.5298 14.5298 16.2459 16.2459 16.5682 16.5682 k = 0.4154 0.3697 0.3331 ( 1579 PWs) bands (ev): -17.9083 -17.9083 -5.1161 -5.1161 -4.2381 -4.2381 -3.0233 -3.0233 -3.0089 -3.0089 3.3091 3.3091 5.0050 5.0050 5.0079 5.0079 7.9147 7.9147 14.2817 14.2817 14.4455 14.4455 16.2301 16.2301 16.5060 16.5060 k = 0.4077 0.3629 0.3270 ( 1579 PWs) bands (ev): -17.9124 -17.9124 -5.1155 -5.1155 -4.2438 -4.2438 -3.0172 -3.0172 -2.9947 -2.9947 3.3617 3.3617 5.0323 5.0323 5.0367 5.0367 7.8562 7.8562 14.2037 14.2037 14.3614 14.3614 16.1795 16.1795 16.3767 16.3767 k = 0.4000 0.3560 0.3208 ( 1579 PWs) bands (ev): -17.9168 -17.9168 -5.1150 -5.1150 -4.2496 -4.2496 -3.0105 -3.0105 -2.9793 -2.9793 3.4175 3.4175 5.0618 5.0618 5.0678 5.0678 7.7957 7.7957 14.1260 14.1260 14.2778 14.2778 16.0652 16.0652 16.2076 16.2076 k = 0.3923 0.3492 0.3146 ( 1582 PWs) bands (ev): -17.9215 -17.9215 -5.1145 -5.1145 -4.2553 -4.2553 -3.0034 -3.0034 -2.9628 -2.9628 3.4759 3.4759 5.0934 5.0934 5.1011 5.1011 7.7338 7.7338 14.0490 14.0490 14.1949 14.1949 15.9071 15.9071 16.0292 16.0292 k = 0.3846 0.3423 0.3085 ( 1576 PWs) bands (ev): -17.9264 -17.9264 -5.1140 -5.1140 -4.2609 -4.2609 -2.9957 -2.9957 -2.9453 -2.9453 3.5366 3.5366 5.1271 5.1271 5.1366 5.1366 7.6711 7.6711 13.9730 13.9730 14.1130 14.1130 15.7335 15.7335 15.8474 15.8474 k = 0.3769 0.3355 0.3023 ( 1576 PWs) bands (ev): -17.9317 -17.9317 -5.1135 -5.1135 -4.2664 -4.2664 -2.9875 -2.9875 -2.9267 -2.9267 3.5992 3.5992 5.1628 5.1628 5.1741 5.1741 7.6083 7.6083 13.8981 13.8981 14.0321 14.0321 15.5544 15.5544 15.6644 15.6644 k = 0.3692 0.3286 0.2961 ( 1570 PWs) bands (ev): -17.9372 -17.9372 -5.1130 -5.1130 -4.2717 -4.2717 -2.9788 -2.9788 -2.9072 -2.9072 3.6631 3.6631 5.2004 5.2004 5.2138 5.2138 7.5460 7.5460 13.8248 13.8248 13.9525 13.9525 15.3733 15.3733 15.4814 15.4814 k = 0.3615 0.3218 0.2899 ( 1570 PWs) bands (ev): -17.9430 -17.9430 -5.1124 -5.1124 -4.2766 -4.2766 -2.9697 -2.9697 -2.8868 -2.8868 3.7279 3.7279 5.2399 5.2399 5.2553 5.2553 7.4849 7.4849 13.7529 13.7529 13.8739 13.8739 15.1917 15.1917 15.2990 15.2990 k = 0.3538 0.3150 0.2838 ( 1564 PWs) bands (ev): -17.9490 -17.9490 -5.1119 -5.1119 -4.2812 -4.2812 -2.9600 -2.9600 -2.8655 -2.8655 3.7931 3.7931 5.2812 5.2812 5.2988 5.2988 7.4256 7.4256 13.6827 13.6827 13.7966 13.7966 15.0105 15.0105 15.1181 15.1181 k = 0.3462 0.3081 0.2776 ( 1558 PWs) bands (ev): -17.9553 -17.9553 -5.1113 -5.1113 -4.2854 -4.2854 -2.9499 -2.9499 -2.8435 -2.8435 3.8580 3.8580 5.3243 5.3243 5.3440 5.3440 7.3689 7.3689 13.6142 13.6142 13.7202 13.7202 14.8303 14.8303 14.9393 14.9393 k = 0.3385 0.3013 0.2714 ( 1563 PWs) bands (ev): -17.9618 -17.9618 -5.1106 -5.1106 -4.2892 -4.2892 -2.9394 -2.9394 -2.8208 -2.8208 3.9222 3.9222 5.3689 5.3689 5.3909 5.3909 7.3153 7.3153 13.5474 13.5474 13.6446 13.6446 14.6518 14.6518 14.7630 14.7630 k = 0.3308 0.2944 0.2653 ( 1569 PWs) bands (ev): -17.9684 -17.9684 -5.1097 -5.1097 -4.2925 -4.2925 -2.9284 -2.9284 -2.7975 -2.7975 3.9850 3.9850 5.4151 5.4151 5.4394 5.4394 7.2655 7.2655 13.4820 13.4820 13.5694 13.5694 14.4755 14.4755 14.5903 14.5903 k = 0.3231 0.2876 0.2591 ( 1569 PWs) bands (ev): -17.9753 -17.9753 -5.1088 -5.1088 -4.2953 -4.2953 -2.9170 -2.9170 -2.7737 -2.7737 4.0458 4.0458 5.4628 5.4628 5.4895 5.4895 7.2202 7.2202 13.4178 13.4178 13.4938 13.4938 14.3021 14.3021 14.4220 14.4220 k = 0.3154 0.2807 0.2529 ( 1569 PWs) bands (ev): -17.9823 -17.9823 -5.1076 -5.1076 -4.2976 -4.2976 -2.9052 -2.9052 -2.7496 -2.7496 4.1042 4.1042 5.5118 5.5118 5.5410 5.5410 7.1799 7.1799 13.3542 13.3542 13.4169 13.4169 14.1325 14.1325 14.2595 14.2595 k = 0.3077 0.2739 0.2468 ( 1569 PWs) bands (ev): -17.9894 -17.9894 -5.1061 -5.1061 -4.2994 -4.2994 -2.8930 -2.8930 -2.7251 -2.7251 4.1595 4.1595 5.5621 5.5621 5.5938 5.5938 7.1450 7.1450 13.2900 13.2900 13.3374 13.3374 13.9681 13.9681 14.1043 14.1043 k = 0.3000 0.2670 0.2406 ( 1566 PWs) bands (ev): -17.9967 -17.9967 -5.1044 -5.1044 -4.3007 -4.3007 -2.8804 -2.8804 -2.7005 -2.7005 4.2113 4.2113 5.6136 5.6136 5.6479 5.6479 7.1160 7.1160 13.2236 13.2236 13.2533 13.2533 13.8110 13.8110 13.9586 13.9586 k = 0.2923 0.2602 0.2344 ( 1572 PWs) bands (ev): -18.0041 -18.0041 -5.1023 -5.1023 -4.3016 -4.3016 -2.8675 -2.8675 -2.6758 -2.6758 4.2591 4.2591 5.6661 5.6661 5.7031 5.7031 7.0931 7.0931 13.1517 13.1517 13.1624 13.1624 13.6644 13.6644 13.8250 13.8250 k = 0.2846 0.2533 0.2283 ( 1575 PWs) bands (ev): -18.0116 -18.0116 -5.0998 -5.0998 -4.3020 -4.3020 -2.8542 -2.8542 -2.6512 -2.6512 4.3028 4.3028 5.7195 5.7195 5.7592 5.7592 7.0765 7.0765 13.0625 13.0625 13.0702 13.0702 13.5329 13.5329 13.7057 13.7057 k = 0.2769 0.2465 0.2221 ( 1575 PWs) bands (ev): -18.0192 -18.0192 -5.0969 -5.0969 -4.3021 -4.3021 -2.8406 -2.8406 -2.6267 -2.6267 4.3421 4.3421 5.7738 5.7738 5.8163 5.8163 7.0662 7.0662 12.9524 12.9524 12.9742 12.9742 13.4215 13.4215 13.6024 13.6024 k = 0.2692 0.2396 0.2159 ( 1581 PWs) bands (ev): -18.0268 -18.0268 -5.0934 -5.0934 -4.3017 -4.3017 -2.8268 -2.8268 -2.6026 -2.6026 4.3770 4.3770 5.8288 5.8288 5.8741 5.8741 7.0620 7.0620 12.8322 12.8322 12.8617 12.8617 13.3326 13.3326 13.5151 13.5151 k = 0.2615 0.2328 0.2097 ( 1581 PWs) bands (ev): -18.0345 -18.0345 -5.0894 -5.0894 -4.3011 -4.3011 -2.8127 -2.8127 -2.5788 -2.5788 4.4078 4.4078 5.8843 5.8843 5.9326 5.9326 7.0634 7.0634 12.7032 12.7032 12.7347 12.7347 13.2640 13.2640 13.4424 13.4424 k = 0.2538 0.2259 0.2036 ( 1581 PWs) bands (ev): -18.0422 -18.0422 -5.0848 -5.0848 -4.3002 -4.3002 -2.7984 -2.7984 -2.5556 -2.5556 4.4345 4.4345 5.9404 5.9404 5.9916 5.9916 7.0700 7.0700 12.5679 12.5679 12.5980 12.5980 13.2115 13.2115 13.3824 13.3824 k = 0.2462 0.2191 0.1974 ( 1575 PWs) bands (ev): -18.0499 -18.0499 -5.0795 -5.0795 -4.2991 -4.2991 -2.7839 -2.7839 -2.5330 -2.5330 4.4577 4.4577 5.9969 5.9969 6.0511 6.0511 7.0809 7.0809 12.4283 12.4283 12.4556 12.4556 13.1708 13.1708 13.3329 13.3329 k = 0.2385 0.2123 0.1912 ( 1578 PWs) bands (ev): -18.0576 -18.0576 -5.0735 -5.0735 -4.2979 -4.2979 -2.7692 -2.7692 -2.5112 -2.5112 4.4779 4.4779 6.0536 6.0536 6.1109 6.1109 7.0953 7.0953 12.2864 12.2864 12.3107 12.3107 13.1391 13.1391 13.2923 13.2923 k = 0.2308 0.2054 0.1851 ( 1584 PWs) bands (ev): -18.0653 -18.0653 -5.0668 -5.0668 -4.2967 -4.2967 -2.7544 -2.7544 -2.4903 -2.4903 4.4956 4.4956 6.1105 6.1105 6.1708 6.1708 7.1122 7.1122 12.1435 12.1435 12.1651 12.1651 13.1147 13.1147 13.2593 13.2593 k = 0.2231 0.1986 0.1789 ( 1590 PWs) bands (ev): -18.0729 -18.0729 -5.0593 -5.0593 -4.2954 -4.2954 -2.7395 -2.7395 -2.4704 -2.4704 4.5115 4.5115 6.1676 6.1676 6.2309 6.2309 7.1305 7.1305 12.0006 12.0006 12.0201 12.0201 13.0963 13.0963 13.2329 13.2329 k = 0.2154 0.1917 0.1727 ( 1599 PWs) bands (ev): -18.0805 -18.0805 -5.0510 -5.0510 -4.2942 -4.2942 -2.7245 -2.7245 -2.4515 -2.4515 4.5262 4.5262 6.2245 6.2245 6.2909 6.2909 7.1493 7.1493 11.8586 11.8586 11.8762 11.8762 13.0834 13.0834 13.2125 13.2125 k = 0.2077 0.1849 0.1666 ( 1599 PWs) bands (ev): -18.0880 -18.0880 -5.0419 -5.0419 -4.2931 -4.2931 -2.7095 -2.7095 -2.4337 -2.4337 4.5405 4.5405 6.2814 6.2814 6.3508 6.3508 7.1675 7.1675 11.7181 11.7181 11.7344 11.7344 13.0754 13.0754 13.1974 13.1974 k = 0.2000 0.1780 0.1604 ( 1599 PWs) bands (ev): -18.0953 -18.0953 -5.0319 -5.0319 -4.2922 -4.2922 -2.6946 -2.6946 -2.4171 -2.4171 4.5550 4.5550 6.3381 6.3381 6.4105 6.4105 7.1839 7.1839 11.5796 11.5796 11.5947 11.5947 13.0720 13.0720 13.1874 13.1874 k = 0.1923 0.1712 0.1542 ( 1599 PWs) bands (ev): -18.1026 -18.1026 -5.0211 -5.0211 -4.2916 -4.2916 -2.6797 -2.6797 -2.4019 -2.4019 4.5703 4.5703 6.3944 6.3944 6.4698 6.4698 7.1978 7.1978 11.4433 11.4433 11.4576 11.4576 13.0729 13.0729 13.1822 13.1822 k = 0.1846 0.1643 0.1481 ( 1596 PWs) bands (ev): -18.1097 -18.1097 -5.0095 -5.0095 -4.2913 -4.2913 -2.6649 -2.6649 -2.3879 -2.3879 4.5868 4.5868 6.4504 6.4504 6.5287 6.5287 7.2081 7.2081 11.3095 11.3095 11.3232 11.3232 13.0779 13.0779 13.1813 13.1813 k = 0.1769 0.1575 0.1419 ( 1596 PWs) bands (ev): -18.1167 -18.1167 -4.9969 -4.9969 -4.2914 -4.2914 -2.6502 -2.6502 -2.3752 -2.3752 4.6052 4.6052 6.5059 6.5059 6.5871 6.5871 7.2140 7.2140 11.1785 11.1785 11.1918 11.1918 13.0867 13.0867 13.1847 13.1847 k = 0.1692 0.1506 0.1357 ( 1596 PWs) bands (ev): -18.1235 -18.1235 -4.9836 -4.9836 -4.2921 -4.2921 -2.6357 -2.6357 -2.3639 -2.3639 4.6259 4.6259 6.5607 6.5607 6.6448 6.6448 7.2151 7.2151 11.0505 11.0505 11.0635 11.0635 13.0992 13.0992 13.1920 13.1920 k = 0.1615 0.1438 0.1295 ( 1596 PWs) bands (ev): -18.1302 -18.1302 -4.9693 -4.9693 -4.2932 -4.2932 -2.6215 -2.6215 -2.3539 -2.3539 4.6492 4.6492 6.6149 6.6149 6.7018 6.7018 7.2107 7.2107 10.9257 10.9257 10.9385 10.9385 13.1151 13.1151 13.2030 13.2030 k = 0.1538 0.1369 0.1234 ( 1596 PWs) bands (ev): -18.1366 -18.1366 -4.9543 -4.9543 -4.2950 -4.2950 -2.6075 -2.6075 -2.3452 -2.3452 4.6754 4.6754 6.6681 6.6681 6.7580 6.7580 7.2005 7.2005 10.8042 10.8042 10.8169 10.8169 13.1341 13.1341 13.2174 13.2174 k = 0.1462 0.1301 0.1172 ( 1596 PWs) bands (ev): -18.1428 -18.1428 -4.9385 -4.9385 -4.2974 -4.2974 -2.5938 -2.5938 -2.3378 -2.3378 4.7049 4.7049 6.7202 6.7202 6.8133 6.8133 7.1844 7.1844 10.6862 10.6862 10.6989 10.6989 13.1561 13.1561 13.2350 13.2350 k = 0.1385 0.1232 0.1110 ( 1599 PWs) bands (ev): -18.1488 -18.1488 -4.9220 -4.9220 -4.3005 -4.3005 -2.5806 -2.5806 -2.3316 -2.3316 4.7378 4.7378 6.7710 6.7710 6.8675 6.8675 7.1624 7.1624 10.5719 10.5719 10.5846 10.5846 13.1806 13.1806 13.2555 13.2555 k = 0.1308 0.1164 0.1049 ( 1587 PWs) bands (ev): -18.1546 -18.1546 -4.9047 -4.9047 -4.3044 -4.3044 -2.5677 -2.5677 -2.3266 -2.3266 4.7742 4.7742 6.8198 6.8198 6.9207 6.9207 7.1351 7.1351 10.4614 10.4614 10.4741 10.4741 13.2076 13.2076 13.2786 13.2786 k = 0.1231 0.1095 0.0987 ( 1587 PWs) bands (ev): -18.1601 -18.1601 -4.8868 -4.8868 -4.3091 -4.3091 -2.5552 -2.5552 -2.3227 -2.3227 4.8143 4.8143 6.8655 6.8655 6.9727 6.9727 7.1035 7.1035 10.3549 10.3549 10.3676 10.3676 13.2364 13.2364 13.3039 13.3040 k = 0.1154 0.1027 0.0925 ( 1578 PWs) bands (ev): -18.1653 -18.1653 -4.8682 -4.8682 -4.3147 -4.3147 -2.5433 -2.5433 -2.3197 -2.3197 4.8581 4.8581 6.9045 6.9045 7.0235 7.0235 7.0713 7.0713 10.2525 10.2525 10.2654 10.2654 13.2669 13.2669 13.3312 13.3312 k = 0.1077 0.0959 0.0864 ( 1578 PWs) bands (ev): -18.1703 -18.1703 -4.8492 -4.8492 -4.3211 -4.3211 -2.5319 -2.5319 -2.3177 -2.3177 4.9055 4.9055 6.9252 6.9252 7.0503 7.0503 7.0727 7.0727 10.1545 10.1545 10.1675 10.1675 13.2986 13.2986 13.3598 13.3598 k = 0.1000 0.0890 0.0802 ( 1566 PWs) bands (ev): -18.1750 -18.1750 -4.8297 -4.8297 -4.3284 -4.3284 -2.5211 -2.5211 -2.3164 -2.3164 4.9566 4.9566 6.9088 6.9088 7.0594 7.0594 7.1205 7.1205 10.0610 10.0610 10.0742 10.0742 13.3311 13.3311 13.3895 13.3895 k = 0.0923 0.0822 0.0740 ( 1578 PWs) bands (ev): -18.1793 -18.1793 -4.8098 -4.8098 -4.3365 -4.3365 -2.5109 -2.5109 -2.3158 -2.3158 5.0113 5.0113 6.8640 6.8640 7.0901 7.0901 7.1664 7.1664 9.9723 9.9723 9.9857 9.9857 13.3639 13.3639 13.4197 13.4197 k = 0.0846 0.0753 0.0679 ( 1578 PWs) bands (ev): -18.1834 -18.1834 -4.7897 -4.7897 -4.3456 -4.3456 -2.5013 -2.5013 -2.3158 -2.3158 5.0694 5.0694 6.8066 6.8066 7.1270 7.1270 7.2104 7.2104 9.8887 9.8887 9.9023 9.9023 13.3966 13.3966 13.4501 13.4501 k = 0.0769 0.0685 0.0617 ( 1584 PWs) bands (ev): -18.1871 -18.1871 -4.7694 -4.7694 -4.3554 -4.3554 -2.4925 -2.4925 -2.3163 -2.3163 5.1307 5.1307 6.7421 6.7421 7.1648 7.1648 7.2523 7.2523 9.8104 9.8104 9.8242 9.8242 13.4288 13.4288 13.4801 13.4801 k = 0.0692 0.0616 0.0555 ( 1584 PWs) bands (ev): -18.1905 -18.1905 -4.7491 -4.7491 -4.3660 -4.3660 -2.4844 -2.4844 -2.3171 -2.3171 5.1951 5.1951 6.6729 6.6729 7.2014 7.2014 7.2918 7.2918 9.7377 9.7377 9.7518 9.7518 13.4598 13.4598 13.5092 13.5092 k = 0.0615 0.0548 0.0494 ( 1587 PWs) bands (ev): -18.1936 -18.1936 -4.7290 -4.7290 -4.3773 -4.3773 -2.4770 -2.4770 -2.3181 -2.3181 5.2623 5.2623 6.6001 6.6001 7.2361 7.2361 7.3286 7.3286 9.6711 9.6711 9.6855 9.6855 13.4893 13.4893 13.5370 13.5370 k = 0.0538 0.0479 0.0432 ( 1581 PWs) bands (ev): -18.1963 -18.1963 -4.7091 -4.7091 -4.3892 -4.3892 -2.4705 -2.4705 -2.3193 -2.3193 5.3320 5.3320 6.5246 6.5246 7.2683 7.2683 7.3623 7.3623 9.6108 9.6108 9.6255 9.6255 13.5167 13.5167 13.5630 13.5630 k = 0.0462 0.0411 0.0370 ( 1581 PWs) bands (ev): -18.1987 -18.1987 -4.6899 -4.6899 -4.4013 -4.4013 -2.4647 -2.4647 -2.3205 -2.3205 5.4036 5.4036 6.4472 6.4472 7.2973 7.2973 7.3927 7.3927 9.5574 9.5574 9.5724 9.5724 13.5416 13.5416 13.5866 13.5866 k = 0.0385 0.0342 0.0308 ( 1578 PWs) bands (ev): -18.2007 -18.2007 -4.6716 -4.6716 -4.4136 -4.4136 -2.4599 -2.4599 -2.3217 -2.3217 5.4766 5.4766 6.3689 6.3689 7.3229 7.3229 7.4193 7.4193 9.5111 9.5111 9.5265 9.5265 13.5635 13.5635 13.6074 13.6074 k = 0.0308 0.0274 0.0247 ( 1578 PWs) bands (ev): -18.2024 -18.2024 -4.6548 -4.6548 -4.4254 -4.4254 -2.4558 -2.4558 -2.3227 -2.3227 5.5498 5.5498 6.2909 6.2909 7.3445 7.3445 7.4418 7.4418 9.4726 9.4726 9.4882 9.4882 13.5820 13.5820 13.6251 13.6251 k = 0.0231 0.0205 0.0185 ( 1587 PWs) bands (ev): -18.2037 -18.2037 -4.6400 -4.6400 -4.4363 -4.4363 -2.4527 -2.4527 -2.3236 -2.3236 5.6217 5.6217 6.2152 6.2152 7.3617 7.3617 7.4596 7.4596 9.4420 9.4420 9.4580 9.4580 13.5968 13.5968 13.6392 13.6392 k = 0.0154 0.0137 0.0123 ( 1587 PWs) bands (ev): -18.2046 -18.2046 -4.6281 -4.6281 -4.4454 -4.4454 -2.4504 -2.4504 -2.3243 -2.3243 5.6883 5.6883 6.1457 6.1457 7.3743 7.3743 7.4727 7.4727 9.4199 9.4199 9.4361 9.4361 13.6075 13.6075 13.6495 13.6495 k = 0.0077 0.0068 0.0062 ( 1587 PWs) bands (ev): -18.2051 -18.2051 -4.6203 -4.6203 -4.4515 -4.4515 -2.4490 -2.4490 -2.3247 -2.3247 5.7413 5.7413 6.0910 6.0910 7.3819 7.3819 7.4807 7.4807 9.4066 9.4066 9.4229 9.4229 13.6141 13.6141 13.6558 13.6558 k = 0.0000 0.0000 0.0000 ( 1605 PWs) bands (ev): -18.2053 -18.2053 -4.6176 -4.6176 -4.4536 -4.4536 -2.4486 -2.4486 -2.3249 -2.3249 5.7633 5.7633 6.0684 6.0684 7.3843 7.3843 7.4832 7.4832 9.4021 9.4021 9.4184 9.4184 13.6163 13.6163 13.6579 13.6579 k = 0.0000 0.0000 0.0000 ( 1605 PWs) bands (ev): -18.2053 -18.2053 -4.6176 -4.6176 -4.4536 -4.4536 -2.4486 -2.4486 -2.3249 -2.3249 5.7633 5.7633 6.0684 6.0684 7.3843 7.3843 7.4832 7.4832 9.4021 9.4021 9.4184 9.4184 13.6163 13.6163 13.6579 13.6579 k = 0.0079-0.0009-0.0089 ( 1591 PWs) bands (ev): -18.2052 -18.2052 -4.6239 -4.6239 -4.4483 -4.4483 -2.4480 -2.4480 -2.3251 -2.3251 5.7613 5.7613 6.0667 6.0667 7.3841 7.3841 7.4829 7.4829 9.4055 9.4055 9.4222 9.4222 13.6179 13.6179 13.6595 13.6595 k = 0.0159-0.0019-0.0178 ( 1589 PWs) bands (ev): -18.2047 -18.2047 -4.6407 -4.6407 -4.4341 -4.4341 -2.4463 -2.4463 -2.3257 -2.3257 5.7555 5.7555 6.0615 6.0615 7.3830 7.3830 7.4818 7.4818 9.4147 9.4147 9.4345 9.4345 13.6223 13.6223 13.6645 13.6645 k = 0.0238-0.0028-0.0266 ( 1585 PWs) bands (ev): -18.2040 -18.2040 -4.6644 -4.6644 -4.4150 -4.4150 -2.4436 -2.4436 -2.3267 -2.3267 5.7460 5.7460 6.0529 6.0529 7.3811 7.3811 7.4801 7.4801 9.4276 9.4276 9.4574 9.4574 13.6289 13.6289 13.6734 13.6734 k = 0.0318-0.0037-0.0355 ( 1581 PWs) bands (ev): -18.2029 -18.2029 -4.6921 -4.6921 -4.3935 -4.3935 -2.4400 -2.4400 -2.3278 -2.3278 5.7328 5.7328 6.0411 6.0411 7.3781 7.3781 7.4782 7.4782 9.4439 9.4439 9.4907 9.4907 13.6367 13.6367 13.6871 13.6871 k = 0.0397-0.0046-0.0444 ( 1581 PWs) bands (ev): -18.2016 -18.2016 -4.7223 -4.7223 -4.3713 -4.3713 -2.4358 -2.4358 -2.3289 -2.3289 5.7163 5.7163 6.0262 6.0262 7.3737 7.3737 7.4760 7.4760 9.4640 9.4640 9.5338 9.5338 13.6449 13.6449 13.7059 13.7059 k = 0.0477-0.0056-0.0533 ( 1581 PWs) bands (ev): -18.1999 -18.1999 -4.7539 -4.7539 -4.3493 -4.3493 -2.4315 -2.4315 -2.3296 -2.3296 5.6967 5.6967 6.0084 6.0084 7.3677 7.3677 7.4741 7.4741 9.4881 9.4881 9.5859 9.5859 13.6530 13.6530 13.7300 13.7300 k = 0.0556-0.0065-0.0622 ( 1581 PWs) bands (ev): -18.1980 -18.1980 -4.7865 -4.7865 -4.3280 -4.3280 -2.4276 -2.4276 -2.3294 -2.3294 5.6743 5.6743 5.9881 5.9881 7.3601 7.3601 7.4724 7.4724 9.5162 9.5162 9.6467 9.6467 13.6607 13.6607 13.7591 13.7591 k = 0.0636-0.0074-0.0710 ( 1579 PWs) bands (ev): -18.1958 -18.1958 -4.8196 -4.8196 -4.3077 -4.3077 -2.4247 -2.4247 -2.3279 -2.3279 5.6495 5.6495 5.9653 5.9653 7.3506 7.3506 7.4712 7.4712 9.5482 9.5482 9.7157 9.7157 13.6678 13.6678 13.7929 13.7929 k = 0.0715-0.0083-0.0799 ( 1577 PWs) bands (ev): -18.1933 -18.1933 -4.8530 -4.8530 -4.2885 -4.2885 -2.4233 -2.4233 -2.3244 -2.3244 5.6225 5.6225 5.9406 5.9406 7.3395 7.3395 7.4702 7.4702 9.5841 9.5841 9.7923 9.7923 13.6742 13.6742 13.8310 13.8310 k = 0.0795-0.0093-0.0888 ( 1575 PWs) bands (ev): -18.1906 -18.1906 -4.8864 -4.8864 -4.2707 -4.2707 -2.4240 -2.4240 -2.3188 -2.3188 5.5937 5.5937 5.9141 5.9141 7.3269 7.3269 7.4694 7.4694 9.6238 9.6238 9.8762 9.8762 13.6794 13.6794 13.8732 13.8732 k = 0.0874-0.0102-0.0977 ( 1579 PWs) bands (ev): -18.1876 -18.1876 -4.9196 -4.9196 -4.2544 -4.2544 -2.4267 -2.4267 -2.3110 -2.3110 5.5635 5.5635 5.8862 5.8862 7.3129 7.3129 7.4685 7.4685 9.6672 9.6672 9.9669 9.9669 13.6831 13.6831 13.9189 13.9189 k = 0.0954-0.0111-0.1066 ( 1577 PWs) bands (ev): -18.1843 -18.1843 -4.9524 -4.9524 -4.2395 -4.2395 -2.4313 -2.4313 -2.3014 -2.3014 5.5321 5.5321 5.8572 5.8572 7.2977 7.2977 7.4673 7.4673 9.7141 9.7141 10.0640 10.0640 13.6850 13.6850 13.9682 13.9682 k = 0.1033-0.0121-0.1154 ( 1575 PWs) bands (ev): -18.1808 -18.1808 -4.9848 -4.9848 -4.2261 -4.2261 -2.4376 -2.4376 -2.2904 -2.2904 5.4999 5.4999 5.8275 5.8275 7.2817 7.2817 7.4656 7.4656 9.7643 9.7643 10.1670 10.1670 13.6846 13.6846 14.0205 14.0205 k = 0.1113-0.0130-0.1243 ( 1575 PWs) bands (ev): -18.1771 -18.1771 -5.0166 -5.0166 -4.2143 -4.2143 -2.4451 -2.4451 -2.2784 -2.2784 5.4671 5.4671 5.7973 5.7973 7.2650 7.2650 7.4631 7.4631 9.8179 9.8179 10.2757 10.2757 13.6818 13.6818 14.0758 14.0758 k = 0.1192-0.0139-0.1332 ( 1573 PWs) bands (ev): -18.1732 -18.1732 -5.0476 -5.0476 -4.2040 -4.2040 -2.4537 -2.4537 -2.2658 -2.2658 5.4340 5.4340 5.7670 5.7670 7.2477 7.2477 7.4597 7.4597 9.8745 9.8745 10.3897 10.3897 13.6763 13.6763 14.1335 14.1335 k = 0.1271-0.0148-0.1421 ( 1573 PWs) bands (ev): -18.1690 -18.1690 -5.0777 -5.0777 -4.1952 -4.1952 -2.4631 -2.4631 -2.2530 -2.2530 5.4009 5.4009 5.7368 5.7368 7.2300 7.2300 7.4551 7.4551 9.9341 9.9341 10.5086 10.5086 13.6680 13.6680 14.1935 14.1935 k = 0.1351-0.0158-0.1510 ( 1577 PWs) bands (ev): -18.1647 -18.1647 -5.1069 -5.1069 -4.1880 -4.1880 -2.4732 -2.4732 -2.2402 -2.2402 5.3678 5.3678 5.7072 5.7072 7.2122 7.2122 7.4493 7.4493 9.9965 9.9965 10.6321 10.6321 13.6568 13.6568 14.2554 14.2554 k = 0.1430-0.0167-0.1598 ( 1575 PWs) bands (ev): -18.1602 -18.1602 -5.1349 -5.1349 -4.1823 -4.1823 -2.4839 -2.4839 -2.2279 -2.2279 5.3352 5.3352 5.6783 5.6783 7.1943 7.1943 7.4420 7.4420 10.0614 10.0614 10.7599 10.7599 13.6430 13.6430 14.3190 14.3190 k = 0.1510-0.0176-0.1687 ( 1575 PWs) bands (ev): -18.1555 -18.1555 -5.1618 -5.1618 -4.1781 -4.1781 -2.4950 -2.4950 -2.2161 -2.2161 5.3030 5.3030 5.6506 5.6506 7.1765 7.1765 7.4332 7.4332 10.1287 10.1287 10.8916 10.8916 13.6266 13.6266 14.3839 14.3839 k = 0.1589-0.0185-0.1776 ( 1575 PWs) bands (ev): -18.1506 -18.1506 -5.1874 -5.1874 -4.1753 -4.1753 -2.5064 -2.5064 -2.2051 -2.2051 5.2714 5.2714 5.6241 5.6241 7.1589 7.1589 7.4227 7.4227 10.1980 10.1980 11.0271 11.0271 13.6080 13.6080 14.4496 14.4496 k = 0.1669-0.0195-0.1865 ( 1573 PWs) bands (ev): -18.1456 -18.1456 -5.2117 -5.2117 -4.1739 -4.1739 -2.5182 -2.5182 -2.1951 -2.1951 5.2407 5.2407 5.5993 5.5993 7.1417 7.1417 7.4106 7.4106 10.2693 10.2693 11.1660 11.1660 13.5875 13.5875 14.5160 14.5160 k = 0.1748-0.0204-0.1953 ( 1574 PWs) bands (ev): -18.1405 -18.1405 -5.2346 -5.2346 -4.1738 -4.1738 -2.5303 -2.5303 -2.1864 -2.1864 5.2108 5.2108 5.5763 5.5763 7.1249 7.1249 7.3966 7.3966 10.3421 10.3421 11.3081 11.3081 13.5655 13.5655 14.5825 14.5825 k = 0.1828-0.0213-0.2042 ( 1574 PWs) bands (ev): -18.1353 -18.1353 -5.2559 -5.2559 -4.1751 -4.1751 -2.5425 -2.5425 -2.1790 -2.1790 5.1819 5.1819 5.5553 5.5553 7.1086 7.1086 7.3808 7.3808 10.4160 10.4160 11.4531 11.4531 13.5425 13.5425 14.6487 14.6487 k = 0.1907-0.0223-0.2131 ( 1576 PWs) bands (ev): -18.1299 -18.1299 -5.2757 -5.2757 -4.1775 -4.1775 -2.5550 -2.5550 -2.1730 -2.1730 5.1541 5.1541 5.5366 5.5366 7.0930 7.0930 7.3632 7.3632 10.4909 10.4909 11.6006 11.6006 13.5187 13.5187 14.7141 14.7141 k = 0.1987-0.0232-0.2220 ( 1576 PWs) bands (ev): -18.1245 -18.1245 -5.2939 -5.2939 -4.1811 -4.1811 -2.5678 -2.5678 -2.1687 -2.1687 5.1274 5.1274 5.5203 5.5203 7.0782 7.0782 7.3438 7.3438 10.5662 10.5662 11.7505 11.7505 13.4947 13.4947 14.7781 14.7781 k = 0.2066-0.0241-0.2309 ( 1570 PWs) bands (ev): -18.1190 -18.1190 -5.3104 -5.3104 -4.1858 -4.1858 -2.5807 -2.5807 -2.1660 -2.1660 5.1019 5.1019 5.5067 5.5067 7.0642 7.0642 7.3226 7.3226 10.6415 10.6415 11.9024 11.9024 13.4708 13.4708 14.8398 14.8398 k = 0.2146-0.0250-0.2397 ( 1570 PWs) bands (ev): -18.1135 -18.1135 -5.3252 -5.3252 -4.1916 -4.1916 -2.5939 -2.5939 -2.1651 -2.1651 5.0776 5.0776 5.4958 5.4958 7.0510 7.0510 7.2997 7.2997 10.7164 10.7164 12.0560 12.0560 13.4473 13.4473 14.8981 14.8981 k = 0.2225-0.0260-0.2486 ( 1568 PWs) bands (ev): -18.1079 -18.1079 -5.3382 -5.3382 -4.1982 -4.1982 -2.6075 -2.6075 -2.1660 -2.1660 5.0546 5.0546 5.4877 5.4877 7.0388 7.0388 7.2751 7.2751 10.7903 10.7903 12.2109 12.2109 13.4246 13.4246 14.9519 14.9519 k = 0.2304-0.0269-0.2575 ( 1572 PWs) bands (ev): -18.1023 -18.1023 -5.3495 -5.3495 -4.2058 -4.2058 -2.6213 -2.6213 -2.1687 -2.1687 5.0329 5.0329 5.4826 5.4826 7.0277 7.0277 7.2490 7.2490 10.8626 10.8626 12.3667 12.3667 13.4029 13.4029 14.9993 14.9993 k = 0.2384-0.0278-0.2664 ( 1576 PWs) bands (ev): -18.0966 -18.0966 -5.3589 -5.3589 -4.2141 -4.2141 -2.6356 -2.6356 -2.1731 -2.1731 5.0124 5.0124 5.4806 5.4806 7.0176 7.0176 7.2214 7.2214 10.9328 10.9328 12.5228 12.5228 13.3824 13.3824 15.0382 15.0382 k = 0.2463-0.0287-0.2753 ( 1574 PWs) bands (ev): -18.0910 -18.0910 -5.3665 -5.3665 -4.2231 -4.2231 -2.6503 -2.6503 -2.1793 -2.1793 4.9932 4.9932 5.4818 5.4818 7.0085 7.0085 7.1926 7.1926 11.0003 11.0003 12.6787 12.6787 13.3632 13.3632 15.0659 15.0659 k = 0.2543-0.0297-0.2841 ( 1572 PWs) bands (ev): -18.0854 -18.0854 -5.3723 -5.3723 -4.2327 -4.2327 -2.6657 -2.6657 -2.1871 -2.1871 4.9753 4.9753 5.4862 5.4862 7.0006 7.0006 7.1626 7.1626 11.0643 11.0643 12.8334 12.8334 13.3456 13.3456 15.0794 15.0794 k = 0.2622-0.0306-0.2930 ( 1576 PWs) bands (ev): -18.0799 -18.0799 -5.3763 -5.3763 -4.2429 -4.2429 -2.6817 -2.6817 -2.1965 -2.1965 4.9586 4.9586 5.4937 5.4937 6.9938 6.9938 7.1317 7.1317 11.1243 11.1243 12.9859 12.9859 13.3296 13.3296 15.0762 15.0762 k = 0.2702-0.0315-0.3019 ( 1572 PWs) bands (ev): -18.0743 -18.0743 -5.3784 -5.3784 -4.2534 -4.2534 -2.6986 -2.6986 -2.2073 -2.2073 4.9432 4.9432 5.5044 5.5044 6.9879 6.9879 7.1002 7.1002 11.1796 11.1796 13.1343 13.1343 13.3156 13.3156 15.0547 15.0547 k = 0.2781-0.0325-0.3108 ( 1572 PWs) bands (ev): -18.0689 -18.0689 -5.3787 -5.3787 -4.2643 -4.2643 -2.7165 -2.7165 -2.2193 -2.2193 4.9290 4.9290 5.5183 5.5183 6.9828 6.9828 7.0684 7.0684 11.2296 11.2296 13.2705 13.2705 13.3096 13.3096 15.0149 15.0149 k = 0.2861-0.0334-0.3197 ( 1570 PWs) bands (ev): -18.0635 -18.0635 -5.3772 -5.3772 -4.2754 -4.2754 -2.7354 -2.7354 -2.2323 -2.2323 4.9159 4.9159 5.5352 5.5352 6.9775 6.9775 7.0377 7.0377 11.2736 11.2736 13.2873 13.2873 13.4157 13.4157 14.9609 14.9609 k = 0.2940-0.0343-0.3285 ( 1570 PWs) bands (ev): -18.0582 -18.0582 -5.3739 -5.3739 -4.2867 -4.2867 -2.7556 -2.7556 -2.2461 -2.2461 4.9040 4.9040 5.5551 5.5551 6.9686 6.9686 7.0112 7.0112 11.3111 11.3111 13.2781 13.2781 13.5358 13.5358 14.8998 14.8998 k = 0.3020-0.0352-0.3374 ( 1572 PWs) bands (ev): -18.0530 -18.0530 -5.3689 -5.3689 -4.2980 -4.2980 -2.7772 -2.7772 -2.2605 -2.2605 4.8931 4.8931 5.5780 5.5780 6.9491 6.9491 6.9965 6.9965 11.3416 11.3416 13.2695 13.2695 13.6373 13.6373 14.8375 14.8375 k = 0.3099-0.0362-0.3463 ( 1572 PWs) bands (ev): -18.0479 -18.0479 -5.3623 -5.3623 -4.3092 -4.3092 -2.8004 -2.8004 -2.2752 -2.2752 4.8833 4.8833 5.6036 5.6036 6.9200 6.9200 6.9925 6.9925 11.3648 11.3648 13.2620 13.2620 13.7123 13.7123 14.7763 14.7763 k = 0.3179-0.0371-0.3552 ( 1574 PWs) bands (ev): -18.0429 -18.0429 -5.3540 -5.3540 -4.3203 -4.3203 -2.8252 -2.8252 -2.2901 -2.2901 4.8744 4.8744 5.6319 5.6319 6.8878 6.8878 6.9931 6.9931 11.3805 11.3805 13.2556 13.2556 13.7544 13.7544 14.7168 14.7168 k = 0.3258-0.0380-0.3641 ( 1574 PWs) bands (ev): -18.0381 -18.0381 -5.3441 -5.3441 -4.3312 -4.3312 -2.8516 -2.8516 -2.3048 -2.3048 4.8665 4.8665 5.6626 5.6626 6.8547 6.8547 6.9959 6.9959 11.3884 11.3884 13.2501 13.2501 13.7616 13.7616 14.6593 14.6593 k = 0.3338-0.0389-0.3729 ( 1578 PWs) bands (ev): -18.0334 -18.0334 -5.3329 -5.3329 -4.3416 -4.3416 -2.8799 -2.8799 -2.3193 -2.3193 4.8594 4.8594 5.6955 5.6955 6.8216 6.8216 7.0005 7.0005 11.3888 11.3888 13.2454 13.2454 13.7375 13.7375 14.6044 14.6044 k = 0.3417-0.0399-0.3818 ( 1576 PWs) bands (ev): -18.0288 -18.0288 -5.3202 -5.3202 -4.3516 -4.3516 -2.9099 -2.9099 -2.3332 -2.3332 4.8531 4.8531 5.7304 5.7304 6.7887 6.7887 7.0064 7.0064 11.3819 11.3819 13.2415 13.2415 13.6893 13.6893 14.5526 14.5526 k = 0.3496-0.0408-0.3907 ( 1580 PWs) bands (ev): -18.0245 -18.0245 -5.3064 -5.3064 -4.3611 -4.3611 -2.9416 -2.9416 -2.3466 -2.3466 4.8476 4.8476 5.7672 5.7672 6.7565 6.7565 7.0135 7.0135 11.3678 11.3678 13.2382 13.2382 13.6245 13.6245 14.5042 14.5042 k = 0.3576-0.0417-0.3996 ( 1580 PWs) bands (ev): -18.0203 -18.0203 -5.2914 -5.2914 -4.3699 -4.3699 -2.9750 -2.9750 -2.3592 -2.3592 4.8427 4.8427 5.8055 5.8055 6.7250 6.7250 7.0216 7.0216 11.3473 11.3473 13.2352 13.2352 13.5493 13.5493 14.4593 14.4593 k = 0.3655-0.0427-0.4085 ( 1582 PWs) bands (ev): -18.0162 -18.0162 -5.2755 -5.2755 -4.3780 -4.3780 -3.0097 -3.0097 -2.3710 -2.3710 4.8385 4.8385 5.8450 5.8450 6.6943 6.6943 7.0307 7.0307 11.3208 11.3208 13.2325 13.2325 13.4681 13.4681 14.4181 14.4181 k = 0.3735-0.0436-0.4173 ( 1574 PWs) bands (ev): -18.0124 -18.0124 -5.2587 -5.2587 -4.3852 -4.3852 -3.0458 -3.0458 -2.3820 -2.3820 4.8348 4.8348 5.8855 5.8855 6.6648 6.6648 7.0407 7.0407 11.2892 11.2892 13.2296 13.2296 13.3845 13.3845 14.3805 14.3805 k = 0.3814-0.0445-0.4262 ( 1576 PWs) bands (ev): -18.0088 -18.0088 -5.2414 -5.2414 -4.3915 -4.3915 -3.0828 -3.0828 -2.3921 -2.3921 4.8316 4.8316 5.9265 5.9265 6.6365 6.6365 7.0512 7.0512 11.2533 11.2533 13.2243 13.2243 13.3027 13.3027 14.3464 14.3464 k = 0.3894-0.0454-0.4351 ( 1574 PWs) bands (ev): -18.0053 -18.0053 -5.2237 -5.2237 -4.3968 -4.3968 -3.1206 -3.1206 -2.4014 -2.4014 4.8289 4.8289 5.9677 5.9677 6.6095 6.6095 7.0622 7.0622 11.2138 11.2138 13.1962 13.1962 13.2449 13.2449 14.3157 14.3157 k = 0.3973-0.0464-0.4440 ( 1574 PWs) bands (ev): -18.0021 -18.0021 -5.2058 -5.2058 -4.4011 -4.4011 -3.1588 -3.1588 -2.4098 -2.4098 4.8266 4.8266 6.0087 6.0087 6.5839 6.5839 7.0737 7.0737 11.1718 11.1718 13.1238 13.1238 13.2336 13.2336 14.2882 14.2882 k = 0.4053-0.0473-0.4529 ( 1574 PWs) bands (ev): -17.9991 -17.9991 -5.1879 -5.1879 -4.4042 -4.4042 -3.1970 -3.1970 -2.4174 -2.4174 4.8246 4.8246 6.0492 6.0492 6.5598 6.5598 7.0853 7.0853 11.1281 11.1281 13.0465 13.0465 13.2305 13.2305 14.2638 14.2638 k = 0.4132-0.0482-0.4617 ( 1576 PWs) bands (ev): -17.9963 -17.9963 -5.1704 -5.1704 -4.4061 -4.4061 -3.2349 -3.2349 -2.4242 -2.4242 4.8230 4.8230 6.0887 6.0887 6.5373 6.5373 7.0969 7.0969 11.0837 11.0837 12.9718 12.9718 13.2286 13.2286 14.2422 14.2422 k = 0.4212-0.0491-0.4706 ( 1576 PWs) bands (ev): -17.9938 -17.9938 -5.1534 -5.1534 -4.4070 -4.4070 -3.2720 -3.2720 -2.4303 -2.4303 4.8216 4.8216 6.1267 6.1267 6.5166 6.5166 7.1083 7.1083 11.0395 11.0395 12.9014 12.9014 13.2272 13.2272 14.2233 14.2233 k = 0.4291-0.0501-0.4795 ( 1576 PWs) bands (ev): -17.9915 -17.9915 -5.1371 -5.1371 -4.4067 -4.4067 -3.3079 -3.3079 -2.4357 -2.4357 4.8205 4.8205 6.1629 6.1629 6.4976 6.4976 7.1193 7.1193 10.9964 10.9964 12.8361 12.8361 13.2259 13.2259 14.2069 14.2069 k = 0.4371-0.0510-0.4884 ( 1576 PWs) bands (ev): -17.9894 -17.9894 -5.1219 -5.1219 -4.4055 -4.4055 -3.3421 -3.3421 -2.4404 -2.4404 4.8196 4.8196 6.1968 6.1968 6.4805 6.4805 7.1299 7.1299 10.9553 10.9553 12.7764 12.7764 13.2248 13.2248 14.1928 14.1928 k = 0.4450-0.0519-0.4973 ( 1572 PWs) bands (ev): -17.9875 -17.9875 -5.1080 -5.1080 -4.4035 -4.4035 -3.3740 -3.3740 -2.4445 -2.4445 4.8188 4.8188 6.2280 6.2280 6.4652 6.4652 7.1396 7.1396 10.9170 10.9170 12.7227 12.7227 13.2237 13.2237 14.1808 14.1808 k = 0.4530-0.0529-0.5061 ( 1574 PWs) bands (ev): -17.9859 -17.9859 -5.0955 -5.0955 -4.4008 -4.4008 -3.4032 -3.4032 -2.4480 -2.4480 4.8182 4.8182 6.2559 6.2559 6.4519 6.4519 7.1485 7.1485 10.8822 10.8822 12.6755 12.6755 13.2227 13.2227 14.1708 14.1708 k = 0.5470 0.3922-0.1051 ( 1574 PWs) bands (ev): -17.9859 -17.9859 -5.0955 -5.0955 -4.4008 -4.4008 -3.4032 -3.4032 -2.4480 -2.4480 4.8182 4.8182 6.2559 6.2559 6.4519 6.4519 7.1485 7.1485 10.8822 10.8822 12.6755 12.6755 13.2227 13.2227 14.1708 14.1708 k = 0.5392 0.4010-0.1051 ( 1572 PWs) bands (ev): -17.9846 -17.9846 -5.0848 -5.0848 -4.3978 -4.3978 -3.4288 -3.4288 -2.4508 -2.4508 4.8178 4.8178 6.2800 6.2800 6.4407 6.4407 7.1562 7.1562 10.8519 10.8519 12.6356 12.6356 13.2219 13.2219 14.1627 14.1627 k = 0.5314 0.4098-0.1051 ( 1568 PWs) bands (ev): -17.9835 -17.9835 -5.0758 -5.0758 -4.3947 -4.3947 -3.4507 -3.4507 -2.4531 -2.4531 4.8174 4.8174 6.3003 6.3003 6.4315 6.4315 7.1627 7.1627 10.8264 10.8264 12.6025 12.6025 13.2212 13.2212 14.1563 14.1563 k = 0.5235 0.4186-0.1051 ( 1564 PWs) bands (ev): -17.9826 -17.9826 -5.0688 -5.0688 -4.3919 -4.3919 -3.4683 -3.4683 -2.4549 -2.4549 4.8172 4.8172 6.3165 6.3165 6.4243 6.4243 7.1679 7.1679 10.8059 10.8059 12.5766 12.5766 13.2206 13.2206 14.1514 14.1514 k = 0.5157 0.4274-0.1051 ( 1564 PWs) bands (ev): -17.9820 -17.9820 -5.0636 -5.0636 -4.3897 -4.3897 -3.4812 -3.4812 -2.4562 -2.4562 4.8170 4.8170 6.3282 6.3282 6.4191 6.4191 7.1717 7.1717 10.7911 10.7911 12.5580 12.5580 13.2201 13.2201 14.1479 14.1479 k = 0.5078 0.4362-0.1051 ( 1566 PWs) bands (ev): -17.9816 -17.9816 -5.0605 -5.0605 -4.3882 -4.3882 -3.4891 -3.4891 -2.4569 -2.4569 4.8169 4.8169 6.3353 6.3353 6.4160 6.4160 7.1740 7.1740 10.7820 10.7820 12.5467 12.5467 13.2199 13.2199 14.1459 14.1459 k = 0.5000 0.4450-0.1051 ( 1566 PWs) bands (ev): -17.9815 -17.9815 -5.0595 -5.0595 -4.3877 -4.3877 -3.4918 -3.4918 -2.4572 -2.4572 4.8168 4.8168 6.3377 6.3377 6.4150 6.4150 7.1748 7.1748 10.7790 10.7790 12.5430 12.5430 13.2198 13.2198 14.1452 14.1452 k = 0.5000 0.4450-0.1051 ( 1566 PWs) bands (ev): -17.9815 -17.9815 -5.0595 -5.0595 -4.3877 -4.3877 -3.4918 -3.4918 -2.4572 -2.4572 4.8168 4.8168 6.3377 6.3377 6.4150 6.4150 7.1748 7.1748 10.7790 10.7790 12.5430 12.5430 13.2198 13.2198 14.1452 14.1452 k = 0.5014 0.4463-0.0934 ( 1564 PWs) bands (ev): -17.9814 -17.9814 -5.0594 -5.0594 -4.3874 -4.3874 -3.4913 -3.4913 -2.4584 -2.4584 4.8127 4.8127 6.3344 6.3344 6.4150 6.4150 7.1765 7.1765 10.7846 10.7846 12.5460 12.5460 13.2216 13.2216 14.1476 14.1476 k = 0.5028 0.4475-0.0816 ( 1564 PWs) bands (ev): -17.9810 -17.9810 -5.0592 -5.0592 -4.3867 -4.3867 -3.4900 -3.4900 -2.4621 -2.4621 4.8003 4.8003 6.3252 6.3252 6.4146 6.4146 7.1817 7.1817 10.8015 10.8015 12.5548 12.5548 13.2269 13.2269 14.1548 14.1548 k = 0.5042 0.4487-0.0698 ( 1566 PWs) bands (ev): -17.9803 -17.9803 -5.0589 -5.0589 -4.3854 -4.3854 -3.4877 -3.4877 -2.4683 -2.4683 4.7800 4.7800 6.3106 6.3106 6.4126 6.4126 7.1908 7.1908 10.8294 10.8294 12.5696 12.5696 13.2358 13.2358 14.1667 14.1667 k = 0.5055 0.4500-0.0580 ( 1564 PWs) bands (ev): -17.9794 -17.9794 -5.0585 -5.0585 -4.3836 -4.3836 -3.4845 -3.4845 -2.4768 -2.4768 4.7523 4.7523 6.2914 6.2914 6.4079 6.4079 7.2041 7.2041 10.8682 10.8682 12.5900 12.5900 13.2483 13.2483 14.1834 14.1834 k = 0.5069 0.4512-0.0462 ( 1568 PWs) bands (ev): -17.9783 -17.9783 -5.0579 -5.0579 -4.3814 -4.3814 -3.4805 -3.4805 -2.4875 -2.4875 4.7178 4.7178 6.2681 6.2681 6.3993 6.3993 7.2218 7.2218 10.9175 10.9175 12.6161 12.6161 13.2642 13.2642 14.2047 14.2047 k = 0.5083 0.4524-0.0344 ( 1568 PWs) bands (ev): -17.9769 -17.9769 -5.0573 -5.0573 -4.3787 -4.3787 -3.4756 -3.4756 -2.5005 -2.5005 4.6772 4.6772 6.2409 6.2409 6.3863 6.3863 7.2443 7.2443 10.9770 10.9770 12.6476 12.6476 13.2837 13.2837 14.2308 14.2308 k = 0.5097 0.4537-0.0226 ( 1564 PWs) bands (ev): -17.9753 -17.9753 -5.0566 -5.0566 -4.3755 -4.3755 -3.4698 -3.4698 -2.5154 -2.5154 4.6311 4.6311 6.2101 6.2101 6.3683 6.3683 7.2717 7.2717 11.0462 11.0462 12.6844 12.6844 13.3066 13.3066 14.2614 14.2614 k = 0.5111 0.4549-0.0108 ( 1566 PWs) bands (ev): -17.9734 -17.9734 -5.0559 -5.0559 -4.3718 -4.3718 -3.4632 -3.4632 -2.5323 -2.5323 4.5804 4.5804 6.1760 6.1760 6.3452 6.3452 7.3037 7.3037 11.1247 11.1247 12.7261 12.7261 13.3330 13.3330 14.2964 14.2964 k = 0.5125 0.4561 0.0010 ( 1568 PWs) bands (ev): -17.9714 -17.9714 -5.0551 -5.0551 -4.3678 -4.3678 -3.4558 -3.4558 -2.5508 -2.5508 4.5257 4.5257 6.1387 6.1387 6.3170 6.3170 7.3401 7.3401 11.2119 11.2119 12.7726 12.7726 13.3628 13.3628 14.3360 14.3360 k = 0.5138 0.4574 0.0128 ( 1570 PWs) bands (ev): -17.9691 -17.9691 -5.0544 -5.0544 -4.3633 -4.3633 -3.4477 -3.4477 -2.5709 -2.5709 4.4677 4.4677 6.0986 6.0986 6.2840 6.2840 7.3803 7.3803 11.3074 11.3074 12.8236 12.8236 13.3960 13.3960 14.3798 14.3798 k = 0.5152 0.4586 0.0246 ( 1566 PWs) bands (ev): -17.9666 -17.9666 -5.0537 -5.0537 -4.3584 -4.3584 -3.4387 -3.4387 -2.5923 -2.5923 4.4070 4.4070 6.0560 6.0560 6.2466 6.2466 7.4238 7.4238 11.4106 11.4106 12.8788 12.8788 13.4326 13.4326 14.4278 14.4278 k = 0.5166 0.4598 0.0364 ( 1568 PWs) bands (ev): -17.9640 -17.9640 -5.0531 -5.0531 -4.3532 -4.3532 -3.4291 -3.4291 -2.6148 -2.6148 4.3443 4.3443 6.0110 6.0110 6.2054 6.2054 7.4699 7.4699 11.5210 11.5210 12.9379 12.9379 13.4726 13.4726 14.4800 14.4800 k = 0.5180 0.4611 0.0482 ( 1564 PWs) bands (ev): -17.9612 -17.9612 -5.0526 -5.0526 -4.3477 -4.3477 -3.4188 -3.4188 -2.6383 -2.6383 4.2800 4.2800 5.9641 5.9641 6.1607 6.1607 7.5180 7.5180 11.6379 11.6379 13.0008 13.0008 13.5162 13.5162 14.5361 14.5361 k = 0.5194 0.4623 0.0600 ( 1565 PWs) bands (ev): -17.9582 -17.9582 -5.0522 -5.0522 -4.3419 -4.3419 -3.4079 -3.4079 -2.6625 -2.6625 4.2146 4.2146 5.9155 5.9155 6.1131 6.1131 7.5674 7.5674 11.7608 11.7608 13.0670 13.0670 13.5632 13.5632 14.5961 14.5961 k = 0.5208 0.4635 0.0718 ( 1567 PWs) bands (ev): -17.9552 -17.9552 -5.0520 -5.0520 -4.3358 -4.3358 -3.3963 -3.3963 -2.6871 -2.6871 4.1486 4.1486 5.8654 5.8654 6.0631 6.0631 7.6175 7.6175 11.8890 11.8890 13.1363 13.1363 13.6138 13.6138 14.6597 14.6597 k = 0.5221 0.4648 0.0836 ( 1571 PWs) bands (ev): -17.9520 -17.9520 -5.0521 -5.0521 -4.3295 -4.3295 -3.3843 -3.3843 -2.7121 -2.7121 4.0824 4.0824 5.8143 5.8143 6.0112 6.0112 7.6679 7.6679 12.0219 12.0219 13.2086 13.2086 13.6682 13.6682 14.7269 14.7269 k = 0.5235 0.4660 0.0953 ( 1570 PWs) bands (ev): -17.9487 -17.9487 -5.0523 -5.0523 -4.3230 -4.3230 -3.3717 -3.3717 -2.7371 -2.7371 4.0163 4.0163 5.7624 5.7624 5.9578 5.9578 7.7181 7.7181 12.1587 12.1587 13.2834 13.2834 13.7264 13.7264 14.7975 14.7975 k = 0.5249 0.4672 0.1071 ( 1569 PWs) bands (ev): -17.9454 -17.9454 -5.0528 -5.0528 -4.3164 -4.3164 -3.3587 -3.3587 -2.7621 -2.7621 3.9508 3.9508 5.7101 5.7101 5.9032 5.9032 7.7676 7.7676 12.2987 12.2987 13.3608 13.3608 13.7887 13.7887 14.8713 14.8713 k = 0.5263 0.4684 0.1189 ( 1569 PWs) bands (ev): -17.9419 -17.9419 -5.0536 -5.0536 -4.3096 -4.3096 -3.3453 -3.3453 -2.7867 -2.7867 3.8860 3.8860 5.6576 5.6576 5.8480 5.8480 7.8159 7.8159 12.4410 12.4410 13.4402 13.4402 13.8553 13.8553 14.9482 14.9482 k = 0.5277 0.4697 0.1307 ( 1567 PWs) bands (ev): -17.9385 -17.9385 -5.0547 -5.0547 -4.3028 -4.3028 -3.3316 -3.3316 -2.8109 -2.8109 3.8225 3.8225 5.6051 5.6051 5.7923 5.7923 7.8628 7.8628 12.5847 12.5847 13.5217 13.5217 13.9265 13.9265 15.0280 15.0280 k = 0.5291 0.4709 0.1425 ( 1567 PWs) bands (ev): -17.9351 -17.9351 -5.0561 -5.0561 -4.2959 -4.2959 -3.3176 -3.3176 -2.8345 -2.8345 3.7603 3.7603 5.5530 5.5530 5.7366 5.7366 7.9078 7.9078 12.7286 12.7286 13.6049 13.6049 14.0027 14.0027 15.1106 15.1106 k = 0.5304 0.4721 0.1543 ( 1566 PWs) bands (ev): -17.9316 -17.9316 -5.0578 -5.0578 -4.2891 -4.2891 -3.3034 -3.3034 -2.8573 -2.8573 3.6998 3.6998 5.5015 5.5015 5.6812 5.6812 7.9508 7.9508 12.8715 12.8715 13.6897 13.6897 14.0843 14.0843 15.1957 15.1957 k = 0.5318 0.4734 0.1661 ( 1570 PWs) bands (ev): -17.9282 -17.9282 -5.0598 -5.0598 -4.2823 -4.2823 -3.2890 -3.2890 -2.8791 -2.8791 3.6411 3.6411 5.4508 5.4508 5.6262 5.6262 7.9914 7.9914 13.0123 13.0123 13.7760 13.7760 14.1716 14.1716 15.2832 15.2832 k = 0.5332 0.4746 0.1779 ( 1577 PWs) bands (ev): -17.9248 -17.9248 -5.0622 -5.0622 -4.2756 -4.2756 -3.2746 -3.2746 -2.9000 -2.9000 3.5846 3.5846 5.4013 5.4013 5.5720 5.5720 8.0294 8.0294 13.1496 13.1496 13.8634 13.8634 14.2651 14.2651 15.3729 15.3729 k = 0.5346 0.4758 0.1897 ( 1575 PWs) bands (ev): -17.9215 -17.9215 -5.0648 -5.0648 -4.2690 -4.2690 -3.2601 -3.2601 -2.9197 -2.9197 3.5304 3.5304 5.3530 5.3530 5.5189 5.5189 8.0647 8.0647 13.2822 13.2822 13.9518 13.9518 14.3650 14.3650 15.4645 15.4645 k = 0.5360 0.4771 0.2015 ( 1577 PWs) bands (ev): -17.9183 -17.9183 -5.0677 -5.0677 -4.2627 -4.2627 -3.2457 -3.2457 -2.9382 -2.9382 3.4788 3.4788 5.3063 5.3063 5.4671 5.4671 8.0971 8.0971 13.4090 13.4090 14.0408 14.0408 14.4711 14.4711 15.5577 15.5577 k = 0.5374 0.4783 0.2133 ( 1579 PWs) bands (ev): -17.9152 -17.9152 -5.0708 -5.0708 -4.2565 -4.2565 -3.2314 -3.2314 -2.9554 -2.9554 3.4298 3.4298 5.2614 5.2614 5.4167 5.4167 8.1265 8.1265 13.5293 13.5293 14.1301 14.1301 14.5831 14.5831 15.6521 15.6521 k = 0.5387 0.4795 0.2251 ( 1583 PWs) bands (ev): -17.9122 -17.9122 -5.0741 -5.0741 -4.2507 -4.2507 -3.2174 -3.2174 -2.9712 -2.9712 3.3837 3.3837 5.2183 5.2183 5.3679 5.3679 8.1526 8.1526 13.6426 13.6426 14.2194 14.2194 14.7001 14.7001 15.7471 15.7471 k = 0.5401 0.4808 0.2369 ( 1583 PWs) bands (ev): -17.9094 -17.9094 -5.0776 -5.0776 -4.2451 -4.2451 -3.2035 -3.2035 -2.9857 -2.9857 3.3407 3.3407 5.1774 5.1774 5.3211 5.3211 8.1757 8.1757 13.7488 13.7488 14.3080 14.3080 14.8208 14.8208 15.8417 15.8417 k = 0.5415 0.4820 0.2487 ( 1581 PWs) bands (ev): -17.9068 -17.9068 -5.0812 -5.0812 -4.2398 -4.2398 -3.1901 -3.1901 -2.9988 -2.9988 3.3008 3.3008 5.1388 5.1388 5.2763 5.2763 8.1954 8.1954 13.8481 13.8481 14.3955 14.3955 14.9434 14.9434 15.9346 15.9346 k = 0.5429 0.4832 0.2605 ( 1585 PWs) bands (ev): -17.9043 -17.9043 -5.0848 -5.0848 -4.2350 -4.2350 -3.1770 -3.1770 -3.0104 -3.0104 3.2642 3.2642 5.1026 5.1026 5.2336 5.2336 8.2118 8.2118 13.9408 13.9408 14.4813 14.4813 15.0660 15.0660 16.0237 16.0237 k = 0.5443 0.4845 0.2723 ( 1587 PWs) bands (ev): -17.9020 -17.9020 -5.0885 -5.0885 -4.2306 -4.2306 -3.1644 -3.1644 -3.0206 -3.0206 3.2311 3.2311 5.0690 5.0690 5.1933 5.1933 8.2249 8.2249 14.0273 14.0273 14.5644 14.5644 15.1866 15.1866 16.1054 16.1054 k = 0.5457 0.4857 0.2840 ( 1589 PWs) bands (ev): -17.9000 -17.9000 -5.0921 -5.0921 -4.2266 -4.2266 -3.1524 -3.1524 -3.0293 -3.0293 3.2014 3.2014 5.0381 5.0381 5.1555 5.1555 8.2347 8.2347 14.1079 14.1079 14.6440 14.6440 15.3034 15.3034 16.1648 16.1648 k = 0.5470 0.4869 0.2958 ( 1591 PWs) bands (ev): -17.8981 -17.8981 -5.0957 -5.0957 -4.2231 -4.2231 -3.1409 -3.1409 -3.0366 -3.0366 3.1754 3.1754 5.0101 5.0101 5.1204 5.1204 8.2413 8.2413 14.1828 14.1828 14.7186 14.7186 15.4150 15.4150 16.1460 16.1460 k = 0.5470 0.4869 0.2958 ( 1591 PWs) bands (ev): -17.8981 -17.8981 -5.0957 -5.0957 -4.2231 -4.2231 -3.1409 -3.1409 -3.0366 -3.0366 3.1754 3.1754 5.0101 5.0101 5.1204 5.1204 8.2413 8.2413 14.1828 14.1828 14.7186 14.7186 15.4150 15.4150 16.1460 16.1460 k = 0.5428 0.4831 0.3054 ( 1591 PWs) bands (ev): -17.8961 -17.8961 -5.0995 -5.0995 -4.2190 -4.2190 -3.1316 -3.1316 -3.0417 -3.0417 3.1477 3.1477 4.9839 4.9839 5.0767 5.0767 8.2464 8.2464 14.2888 14.2888 14.7742 14.7742 15.5168 15.5168 16.1386 16.1386 k = 0.5385 0.4793 0.3150 ( 1591 PWs) bands (ev): -17.8942 -17.8942 -5.1031 -5.1031 -4.2154 -4.2154 -3.1226 -3.1226 -3.0461 -3.0461 3.1223 3.1223 4.9598 4.9598 5.0364 5.0364 8.2510 8.2510 14.3912 14.3912 14.8274 14.8274 15.6130 15.6130 16.1295 16.1295 k = 0.5342 0.4755 0.3245 ( 1591 PWs) bands (ev): -17.8926 -17.8926 -5.1064 -5.1064 -4.2122 -4.2122 -3.1141 -3.1141 -3.0498 -3.0498 3.0993 3.0993 4.9382 4.9382 4.9997 4.9997 8.2551 8.2551 14.4888 14.4888 14.8782 14.8782 15.7024 15.7024 16.1196 16.1196 k = 0.5299 0.4717 0.3341 ( 1588 PWs) bands (ev): -17.8911 -17.8911 -5.1095 -5.1095 -4.2096 -4.2096 -3.1065 -3.1065 -3.0527 -3.0527 3.0788 3.0788 4.9189 4.9189 4.9668 4.9668 8.2588 8.2588 14.5799 14.5799 14.9267 14.9267 15.7841 15.7841 16.1097 16.1097 k = 0.5257 0.4679 0.3436 ( 1588 PWs) bands (ev): -17.8898 -17.8898 -5.1122 -5.1122 -4.2074 -4.2074 -3.0998 -3.0998 -3.0549 -3.0549 3.0608 3.0608 4.9021 4.9021 4.9380 4.9380 8.2619 8.2619 14.6625 14.6625 14.9730 14.9730 15.8566 15.8566 16.1002 16.1002 k = 0.5214 0.4641 0.3532 ( 1590 PWs) bands (ev): -17.8887 -17.8887 -5.1145 -5.1145 -4.2055 -4.2055 -3.0944 -3.0944 -3.0562 -3.0562 3.0454 3.0454 4.8878 4.8878 4.9133 4.9133 8.2646 8.2646 14.7346 14.7346 15.0170 15.0170 15.9187 15.9187 16.0915 16.0915 k = 0.5171 0.4603 0.3628 ( 1594 PWs) bands (ev): -17.8878 -17.8878 -5.1165 -5.1165 -4.2041 -4.2041 -3.0902 -3.0902 -3.0568 -3.0568 3.0327 3.0327 4.8759 4.8759 4.8931 4.8931 8.2668 8.2668 14.7944 14.7944 15.0582 15.0582 15.9688 15.9688 16.0844 16.0844 k = 0.5128 0.4565 0.3723 ( 1596 PWs) bands (ev): -17.8871 -17.8871 -5.1180 -5.1180 -4.2030 -4.2030 -3.0873 -3.0873 -3.0568 -3.0568 3.0228 3.0228 4.8665 4.8665 4.8773 4.8773 8.2685 8.2685 14.8407 14.8407 15.0951 15.0951 16.0052 16.0052 16.0797 16.0797 k = 0.5086 0.4527 0.3819 ( 1596 PWs) bands (ev): -17.8866 -17.8866 -5.1191 -5.1191 -4.2022 -4.2022 -3.0855 -3.0855 -3.0564 -3.0564 3.0157 3.0157 4.8594 4.8594 4.8663 4.8663 8.2697 8.2697 14.8733 14.8733 15.1249 15.1249 16.0269 16.0269 16.0781 16.0781 k = 0.5043 0.4489 0.3914 ( 1588 PWs) bands (ev): -17.8863 -17.8863 -5.1198 -5.1198 -4.2017 -4.2017 -3.0846 -3.0846 -3.0560 -3.0560 3.0114 3.0114 4.8548 4.8548 4.8602 4.8602 8.2704 8.2704 14.8925 14.8925 15.1446 15.1446 16.0361 16.0361 16.0789 16.0789 k = 0.5000 0.4450 0.4010 ( 1588 PWs) bands (ev): -17.8862 -17.8862 -5.1200 -5.1200 -4.2016 -4.2016 -3.0843 -3.0843 -3.0559 -3.0559 3.0100 3.0100 4.8531 4.8531 4.8583 4.8583 8.2707 8.2707 14.8988 14.8988 15.1515 15.1515 16.0382 16.0382 16.0795 16.0795 k = 0.5000-0.0583-0.0526 ( 1580 PWs) bands (ev): -18.0861 -18.0861 -5.7153 -5.7153 -3.9503 -3.9503 -2.4004 -2.4004 -2.0925 -2.0925 3.8579 3.8579 6.2403 6.2403 6.7078 6.7078 7.5279 7.5279 11.2438 11.2438 12.0560 12.0560 14.1100 14.1100 14.3427 14.3427 k = 0.5018-0.0496-0.0447 ( 1580 PWs) bands (ev): -18.0860 -18.0860 -5.7146 -5.7146 -3.9509 -3.9509 -2.4012 -2.4012 -2.0936 -2.0936 3.8597 3.8597 6.2415 6.2415 6.7057 6.7057 7.5248 7.5248 11.2464 11.2464 12.0594 12.0594 14.1075 14.1075 14.3390 14.3390 k = 0.5037-0.0409-0.0368 ( 1582 PWs) bands (ev): -18.0855 -18.0855 -5.7126 -5.7126 -3.9527 -3.9527 -2.4035 -2.4035 -2.0971 -2.0971 3.8649 3.8649 6.2452 6.2452 6.6995 6.6995 7.5159 7.5159 11.2543 11.2543 12.0698 12.0698 14.0989 14.0989 14.3294 14.3294 k = 0.5055-0.0322-0.0290 ( 1582 PWs) bands (ev): -18.0848 -18.0848 -5.7093 -5.7093 -3.9556 -3.9556 -2.4074 -2.4074 -2.1029 -2.1029 3.8735 3.8735 6.2512 6.2512 6.6892 6.6892 7.5013 7.5013 11.2674 11.2674 12.0869 12.0869 14.0809 14.0809 14.3179 14.3179 k = 0.5074-0.0234-0.0211 ( 1588 PWs) bands (ev): -18.0837 -18.0837 -5.7046 -5.7046 -3.9598 -3.9598 -2.4128 -2.4128 -2.1109 -2.1109 3.8855 3.8855 6.2594 6.2594 6.6749 6.6749 7.4811 7.4811 11.2856 11.2856 12.1107 12.1107 14.0495 14.0495 14.3102 14.3102 k = 0.5092-0.0147-0.0133 ( 1588 PWs) bands (ev): -18.0824 -18.0824 -5.6987 -5.6987 -3.9650 -3.9650 -2.4197 -2.4197 -2.1211 -2.1211 3.9005 3.9005 6.2696 6.2696 6.6568 6.6568 7.4559 7.4559 11.3091 11.3091 12.1411 12.1411 14.0028 14.0028 14.3098 14.3098 k = 0.5111-0.0060-0.0054 ( 1592 PWs) bands (ev): -18.0807 -18.0807 -5.6914 -5.6914 -3.9714 -3.9714 -2.4281 -2.4281 -2.1334 -2.1334 3.9185 3.9185 6.2815 6.2815 6.6350 6.6350 7.4262 7.4262 11.3376 11.3376 12.1778 12.1778 13.9418 13.9418 14.3174 14.3174 k = 0.5129 0.0027 0.0025 ( 1590 PWs) bands (ev): -18.0788 -18.0788 -5.6829 -5.6829 -3.9788 -3.9788 -2.4379 -2.4379 -2.1478 -2.1478 3.9392 3.9392 6.2949 6.2949 6.6098 6.6098 7.3927 7.3927 11.3712 11.3712 12.2208 12.2208 13.8692 13.8692 14.3317 14.3317 k = 0.5148 0.0115 0.0103 ( 1586 PWs) bands (ev): -18.0766 -18.0766 -5.6730 -5.6730 -3.9871 -3.9871 -2.4490 -2.4490 -2.1641 -2.1641 3.9623 3.9623 6.3091 6.3091 6.5813 6.5813 7.3562 7.3562 11.4098 11.4098 12.2697 12.2697 13.7880 13.7880 14.3512 14.3512 k = 0.5166 0.0202 0.0182 ( 1593 PWs) bands (ev): -18.0741 -18.0741 -5.6620 -5.6620 -3.9965 -3.9965 -2.4614 -2.4614 -2.1823 -2.1823 3.9875 3.9875 6.3236 6.3236 6.5498 6.5498 7.3175 7.3175 11.4533 11.4533 12.3243 12.3243 13.7007 13.7007 14.3747 14.3747 k = 0.5185 0.0289 0.0261 ( 1591 PWs) bands (ev): -18.0713 -18.0713 -5.6498 -5.6498 -4.0068 -4.0068 -2.4751 -2.4751 -2.2022 -2.2022 4.0143 4.0143 6.3377 6.3377 6.5155 6.5155 7.2779 7.2779 11.5017 11.5017 12.3844 12.3844 13.6093 13.6093 14.4012 14.4012 k = 0.5203 0.0376 0.0339 ( 1589 PWs) bands (ev): -18.0683 -18.0683 -5.6364 -5.6364 -4.0178 -4.0178 -2.4899 -2.4899 -2.2237 -2.2237 4.0424 4.0424 6.3505 6.3505 6.4788 6.4788 7.2385 7.2385 11.5548 11.5548 12.4496 12.4496 13.5154 13.5154 14.4302 14.4302 k = 0.5221 0.0464 0.0418 ( 1592 PWs) bands (ev): -18.0651 -18.0651 -5.6219 -5.6219 -4.0296 -4.0296 -2.5057 -2.5057 -2.2467 -2.2467 4.0713 4.0713 6.3607 6.3607 6.4400 6.4400 7.2009 7.2009 11.6126 11.6126 12.5197 12.5197 13.4204 13.4204 14.4608 14.4608 k = 0.5240 0.0551 0.0496 ( 1592 PWs) bands (ev): -18.0616 -18.0616 -5.6064 -5.6064 -4.0421 -4.0421 -2.5226 -2.5226 -2.2711 -2.2711 4.1004 4.1004 6.3666 6.3666 6.4000 6.4000 7.1668 7.1668 11.6749 11.6749 12.5945 12.5945 13.3257 13.3257 14.4927 14.4927 k = 0.5258 0.0638 0.0575 ( 1588 PWs) bands (ev): -18.0578 -18.0578 -5.5898 -5.5898 -4.0552 -4.0552 -2.5404 -2.5404 -2.2967 -2.2967 4.1291 4.1291 6.3518 6.3518 6.3742 6.3742 7.1378 7.1378 11.7416 11.7416 12.6737 12.6737 13.2324 13.2324 14.5255 14.5255 k = 0.5277 0.0725 0.0654 ( 1588 PWs) bands (ev): -18.0539 -18.0539 -5.5722 -5.5722 -4.0688 -4.0688 -2.5590 -2.5590 -2.3233 -2.3233 4.1570 4.1570 6.3096 6.3096 6.3684 6.3684 7.1155 7.1155 11.8125 11.8125 12.7569 12.7569 13.1414 13.1414 14.5587 14.5587 k = 0.5295 0.0813 0.0732 ( 1588 PWs) bands (ev): -18.0497 -18.0497 -5.5537 -5.5537 -4.0829 -4.0829 -2.5783 -2.5783 -2.3510 -2.3510 4.1832 4.1832 6.2644 6.2644 6.3578 6.3578 7.1010 7.1010 11.8875 11.8875 12.8436 12.8436 13.0541 13.0541 14.5921 14.5921 k = 0.5314 0.0900 0.0811 ( 1588 PWs) bands (ev): -18.0454 -18.0454 -5.5344 -5.5344 -4.0972 -4.0972 -2.5983 -2.5983 -2.3794 -2.3794 4.2071 4.2071 6.2178 6.2178 6.3408 6.3408 7.0950 7.0950 11.9664 11.9664 12.9292 12.9292 12.9756 12.9756 14.6253 14.6253 k = 0.5332 0.0987 0.0890 ( 1588 PWs) bands (ev): -18.0409 -18.0409 -5.5144 -5.5144 -4.1118 -4.1118 -2.6188 -2.6188 -2.4085 -2.4085 4.2280 4.2280 6.1704 6.1704 6.3177 6.3177 7.0974 7.0974 12.0491 12.0491 12.8883 12.8883 13.0321 13.0321 14.6582 14.6582 k = 0.5351 0.1075 0.0968 ( 1588 PWs) bands (ev): -18.0362 -18.0362 -5.4936 -5.4936 -4.1265 -4.1265 -2.6399 -2.6399 -2.4382 -2.4382 4.2452 4.2452 6.1223 6.1223 6.2895 6.2895 7.1075 7.1075 12.1352 12.1352 12.8162 12.8162 13.1288 13.1288 14.6904 14.6904 k = 0.5369 0.1162 0.1047 ( 1583 PWs) bands (ev): -18.0313 -18.0313 -5.4722 -5.4722 -4.1412 -4.1412 -2.6613 -2.6613 -2.4683 -2.4683 4.2580 4.2580 6.0737 6.0737 6.2577 6.2577 7.1244 7.1244 12.2245 12.2245 12.7499 12.7499 13.2294 13.2294 14.7219 14.7219 k = 0.5387 0.1249 0.1125 ( 1581 PWs) bands (ev): -18.0264 -18.0264 -5.4504 -5.4504 -4.1558 -4.1558 -2.6830 -2.6830 -2.4987 -2.4987 4.2658 4.2658 6.0250 6.0250 6.2235 6.2235 7.1469 7.1469 12.3165 12.3165 12.6907 12.6907 13.3331 13.3331 14.7524 14.7524 k = 0.5406 0.1336 0.1204 ( 1577 PWs) bands (ev): -18.0213 -18.0213 -5.4281 -5.4281 -4.1702 -4.1702 -2.7049 -2.7049 -2.5292 -2.5292 4.2680 4.2680 5.9762 5.9762 6.1883 6.1883 7.1741 7.1741 12.4100 12.4100 12.6404 12.6404 13.4396 13.4396 14.7818 14.7818 k = 0.5424 0.1424 0.1283 ( 1583 PWs) bands (ev): -18.0161 -18.0161 -5.4056 -5.4056 -4.1843 -4.1843 -2.7270 -2.7270 -2.5598 -2.5598 4.2643 4.2643 5.9275 5.9275 6.1530 6.1530 7.2050 7.2050 12.4993 12.4993 12.6050 12.6050 13.5489 13.5489 14.8099 14.8099 k = 0.5443 0.1511 0.1361 ( 1583 PWs) bands (ev): -18.0108 -18.0108 -5.3829 -5.3829 -4.1980 -4.1980 -2.7491 -2.7491 -2.5902 -2.5902 4.2544 4.2544 5.8790 5.8790 6.1184 6.1184 7.2391 7.2391 12.5353 12.5353 12.6337 12.6337 13.6608 13.6608 14.8369 14.8369 k = 0.5461 0.1598 0.1440 ( 1581 PWs) bands (ev): -18.0055 -18.0055 -5.3602 -5.3602 -4.2111 -4.2111 -2.7713 -2.7713 -2.6204 -2.6204 4.2382 4.2382 5.8310 5.8310 6.0848 6.0848 7.2757 7.2757 12.5180 12.5180 12.7265 12.7265 13.7752 13.7752 14.8625 14.8625 k = 0.5480 0.1685 0.1519 ( 1579 PWs) bands (ev): -18.0001 -18.0001 -5.3376 -5.3376 -4.2236 -4.2236 -2.7933 -2.7933 -2.6503 -2.6503 4.2159 4.2159 5.7835 5.7835 6.0522 6.0522 7.3145 7.3145 12.5019 12.5019 12.8290 12.8290 13.8921 13.8921 14.8869 14.8869 k = 0.5498 0.1773 0.1597 ( 1577 PWs) bands (ev): -17.9947 -17.9947 -5.3152 -5.3152 -4.2353 -4.2353 -2.8153 -2.8153 -2.6796 -2.6796 4.1877 4.1877 5.7366 5.7366 6.0206 6.0206 7.3553 7.3553 12.4935 12.4935 12.9344 12.9344 14.0114 14.0114 14.9100 14.9100 k = 0.5517 0.1860 0.1676 ( 1578 PWs) bands (ev): -17.9892 -17.9892 -5.2933 -5.2933 -4.2460 -4.2460 -2.8371 -2.8371 -2.7084 -2.7084 4.1540 4.1540 5.6905 5.6905 5.9896 5.9896 7.3977 7.3977 12.4937 12.4937 13.0416 13.0416 14.1330 14.1330 14.9320 14.9320 k = 0.5535 0.1947 0.1754 ( 1576 PWs) bands (ev): -17.9838 -17.9838 -5.2719 -5.2719 -4.2558 -4.2558 -2.8586 -2.8586 -2.7364 -2.7364 4.1155 4.1155 5.6454 5.6454 5.9589 5.9589 7.4416 7.4416 12.5030 12.5030 13.1497 13.1497 14.2569 14.2569 14.9528 14.9528 k = 0.5554 0.2034 0.1833 ( 1576 PWs) bands (ev): -17.9784 -17.9784 -5.2512 -5.2512 -4.2645 -4.2645 -2.8799 -2.8799 -2.7635 -2.7635 4.0727 4.0727 5.6011 5.6011 5.9280 5.9280 7.4868 7.4868 12.5213 12.5213 13.2584 13.2584 14.3829 14.3829 14.9728 14.9728 k = 0.5572 0.2122 0.1912 ( 1578 PWs) bands (ev): -17.9730 -17.9730 -5.2313 -5.2313 -4.2719 -4.2719 -2.9009 -2.9009 -2.7897 -2.7897 4.0264 4.0264 5.5579 5.5579 5.8965 5.8965 7.5332 7.5332 12.5484 12.5484 13.3671 13.3671 14.5111 14.5111 14.9920 14.9920 k = 0.5590 0.2209 0.1990 ( 1579 PWs) bands (ev): -17.9676 -17.9676 -5.2125 -5.2125 -4.2781 -4.2781 -2.9214 -2.9214 -2.8147 -2.8147 3.9771 3.9771 5.5159 5.5159 5.8639 5.8639 7.5807 7.5807 12.5841 12.5841 13.4753 13.4753 14.6410 14.6410 15.0108 15.0108 k = 0.5609 0.2296 0.2069 ( 1577 PWs) bands (ev): -17.9624 -17.9624 -5.1948 -5.1948 -4.2829 -4.2829 -2.9416 -2.9416 -2.8386 -2.8386 3.9258 3.9258 5.4751 5.4751 5.8301 5.8301 7.6288 7.6288 12.6281 12.6281 13.5827 13.5827 14.7723 14.7723 15.0298 15.0298 k = 0.5627 0.2383 0.2148 ( 1574 PWs) bands (ev): -17.9572 -17.9572 -5.1784 -5.1784 -4.2864 -4.2864 -2.9613 -2.9613 -2.8612 -2.8612 3.8728 3.8728 5.4356 5.4356 5.7948 5.7948 7.6775 7.6775 12.6800 12.6800 13.6887 13.6887 14.9030 14.9030 15.0505 15.0505 k = 0.5646 0.2471 0.2226 ( 1576 PWs) bands (ev): -17.9522 -17.9522 -5.1634 -5.1634 -4.2884 -4.2884 -2.9804 -2.9804 -2.8824 -2.8824 3.8190 3.8190 5.3975 5.3975 5.7579 5.7579 7.7264 7.7264 12.7393 12.7393 13.7928 13.7928 15.0197 15.0197 15.0862 15.0862 k = 0.5664 0.2558 0.2305 ( 1573 PWs) bands (ev): -17.9472 -17.9472 -5.1498 -5.1498 -4.2891 -4.2891 -2.9989 -2.9989 -2.9022 -2.9022 3.7648 3.7648 5.3607 5.3607 5.7195 5.7195 7.7752 7.7752 12.8056 12.8056 13.8945 13.8945 15.0685 15.0685 15.1900 15.1900 k = 0.5683 0.2645 0.2383 ( 1576 PWs) bands (ev): -17.9424 -17.9424 -5.1377 -5.1377 -4.2884 -4.2884 -3.0167 -3.0167 -2.9206 -2.9206 3.7108 3.7108 5.3255 5.3255 5.6796 5.6796 7.8235 7.8235 12.8782 12.8782 13.9931 13.9931 15.0909 15.0909 15.3188 15.3188 k = 0.5701 0.2733 0.2462 ( 1574 PWs) bands (ev): -17.9378 -17.9378 -5.1272 -5.1272 -4.2865 -4.2865 -3.0336 -3.0336 -2.9376 -2.9376 3.6575 3.6575 5.2917 5.2917 5.6385 5.6385 7.8709 7.8709 12.9567 12.9567 14.0882 14.0882 15.1108 15.1108 15.4459 15.4459 k = 0.5720 0.2820 0.2541 ( 1574 PWs) bands (ev): -17.9333 -17.9333 -5.1181 -5.1181 -4.2835 -4.2835 -3.0496 -3.0496 -2.9531 -2.9531 3.6052 3.6052 5.2596 5.2596 5.5963 5.5963 7.9171 7.9171 13.0403 13.0403 14.1790 14.1790 15.1306 15.1306 15.5638 15.5638 k = 0.5738 0.2907 0.2619 ( 1578 PWs) bands (ev): -17.9290 -17.9290 -5.1105 -5.1105 -4.2795 -4.2795 -3.0646 -3.0646 -2.9671 -2.9671 3.5544 3.5544 5.2291 5.2291 5.5533 5.5533 7.9616 7.9616 13.1285 13.1285 14.2649 14.2649 15.1508 15.1508 15.6639 15.6639 k = 0.5756 0.2994 0.2698 ( 1578 PWs) bands (ev): -17.9250 -17.9250 -5.1044 -5.1044 -4.2747 -4.2747 -3.0785 -3.0785 -2.9798 -2.9798 3.5055 3.5055 5.2003 5.2003 5.5099 5.5099 8.0041 8.0041 13.2206 13.2206 14.3451 14.3451 15.1717 15.1717 15.7399 15.7399 k = 0.5775 0.3082 0.2777 ( 1581 PWs) bands (ev): -17.9211 -17.9211 -5.0995 -5.0995 -4.2693 -4.2693 -3.0910 -3.0910 -2.9910 -2.9910 3.4588 3.4588 5.1731 5.1731 5.4663 5.4663 8.0441 8.0441 13.3159 13.3159 14.4189 14.4189 15.1935 15.1935 15.7932 15.7932 k = 0.5793 0.3169 0.2855 ( 1583 PWs) bands (ev): -17.9175 -17.9175 -5.0959 -5.0959 -4.2635 -4.2635 -3.1023 -3.1023 -3.0009 -3.0009 3.4145 3.4145 5.1477 5.1477 5.4229 5.4229 8.0812 8.0812 13.4137 13.4137 14.4857 14.4857 15.2160 15.2160 15.8322 15.8322 k = 0.5812 0.3256 0.2934 ( 1583 PWs) bands (ev): -17.9141 -17.9141 -5.0933 -5.0933 -4.2574 -4.2574 -3.1122 -3.1122 -3.0095 -3.0095 3.3729 3.3729 5.1241 5.1241 5.3801 5.3801 8.1153 8.1153 13.5133 13.5133 14.5446 14.5446 15.2393 15.2393 15.8647 15.8647 k = 0.5830 0.3343 0.3012 ( 1583 PWs) bands (ev): -17.9110 -17.9110 -5.0917 -5.0917 -4.2514 -4.2514 -3.1206 -3.1206 -3.0169 -3.0169 3.3343 3.3343 5.1023 5.1023 5.3380 5.3380 8.1458 8.1458 13.6140 13.6140 14.5952 14.5952 15.2633 15.2633 15.8960 15.8960 k = 0.5849 0.3431 0.3091 ( 1587 PWs) bands (ev): -17.9081 -17.9081 -5.0910 -5.0910 -4.2455 -4.2455 -3.1276 -3.1276 -3.0229 -3.0229 3.2988 3.2988 5.0823 5.0823 5.2971 5.2971 8.1724 8.1724 13.7148 13.7148 14.6369 14.6369 15.2877 15.2877 15.9291 15.9291 k = 0.5867 0.3518 0.3170 ( 1589 PWs) bands (ev): -17.9055 -17.9055 -5.0909 -5.0909 -4.2399 -4.2399 -3.1332 -3.1332 -3.0278 -3.0278 3.2667 3.2667 5.0641 5.0641 5.2577 5.2577 8.1951 8.1951 13.8148 13.8148 14.6698 14.6698 15.3125 15.3125 15.9654 15.9654 k = 0.5886 0.3605 0.3248 ( 1593 PWs) bands (ev): -17.9032 -17.9032 -5.0915 -5.0915 -4.2348 -4.2348 -3.1372 -3.1372 -3.0316 -3.0316 3.2382 3.2382 5.0477 5.0477 5.2201 5.2201 8.2134 8.2134 13.9129 13.9129 14.6939 14.6939 15.3376 15.3376 16.0057 16.0057 k = 0.5904 0.3692 0.3327 ( 1593 PWs) bands (ev): -17.9012 -17.9012 -5.0925 -5.0925 -4.2302 -4.2302 -3.1399 -3.1399 -3.0342 -3.0342 3.2134 3.2134 5.0333 5.0333 5.1845 5.1845 8.2273 8.2273 14.0080 14.0080 14.7095 14.7095 15.3629 15.3629 16.0499 16.0499 k = 0.5923 0.3780 0.3405 ( 1591 PWs) bands (ev): -17.8995 -17.8995 -5.0940 -5.0940 -4.2263 -4.2263 -3.1411 -3.1411 -3.0359 -3.0359 3.1924 3.1924 5.0208 5.0208 5.1511 5.1511 8.2367 8.2367 14.0986 14.0986 14.7175 14.7175 15.3885 15.3885 16.0973 16.0973 k = 0.5941 0.3867 0.3484 ( 1591 PWs) bands (ev): -17.8981 -17.8981 -5.0957 -5.0957 -4.2231 -4.2231 -3.1409 -3.1409 -3.0366 -3.0366 3.1754 3.1754 5.0101 5.0101 5.1204 5.1204 8.2413 8.2413 14.1828 14.1828 14.7186 14.7186 15.4150 15.4150 16.1460 16.1460 Writing output data file BaC2.save init_run : 0.18s CPU 0.47s WALL ( 1 calls) electrons : 35.54s CPU 37.96s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.07s WALL ( 1 calls) potinit : 0.01s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 35.53s CPU 37.95s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 339 calls) cegterg : 32.74s CPU 33.46s WALL ( 339 calls) Called by sum_band: Called by *egterg: h_psi : 14.99s CPU 15.72s WALL ( 5702 calls) s_psi : 0.58s CPU 0.62s WALL ( 5702 calls) g_psi : 0.04s CPU 0.05s WALL ( 5024 calls) cdiaghg : 16.26s CPU 16.18s WALL ( 5363 calls) cegterg:over : 1.00s CPU 1.09s WALL ( 5024 calls) cegterg:upda : 0.68s CPU 0.80s WALL ( 5024 calls) cegterg:last : 0.48s CPU 0.41s WALL ( 1036 calls) cdiaghg:chol : 0.78s CPU 0.81s WALL ( 5363 calls) cdiaghg:inve : 0.29s CPU 0.29s WALL ( 5363 calls) cdiaghg:para : 1.20s CPU 1.04s WALL ( 10726 calls) Called by h_psi: h_psi:vloc : 13.61s CPU 14.17s WALL ( 5702 calls) h_psi:vnl : 1.35s CPU 1.53s WALL ( 5702 calls) add_vuspsi : 0.73s CPU 0.80s WALL ( 5702 calls) General routines calbec : 0.61s CPU 0.72s WALL ( 5702 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 12.48s CPU 13.08s WALL ( 361428 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.06s CPU 0.07s WALL ( 678 calls) Parallel routines fft_scatter : 6.78s CPU 6.95s WALL ( 361451 calls) PWSCF : 0m42.85s CPU 1m14.68s WALL This run was terminated on: 16: 9:28 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=