Program PWSCF v.5.4.0 starts on 21Mar2017 at 22:27:31 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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: ./CsICl2.save/ file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 35 9 1274 1274 182 Max 36 36 10 1280 1280 188 Sum 2571 2571 709 91915 91915 13397 bravais-lattice index = 14 lattice parameter (alat) = 10.3349 a.u. unit-cell volume = 952.0475 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.334911 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.331009 celldm(5)= 0.331009 celldm(6)= 0.331009 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.331009 0.943628 0.000000 ) a(3) = ( 0.331009 0.234671 0.913982 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.350783 -0.272095 ) b(2) = ( 0.000000 1.059740 -0.272095 ) b(3) = ( 0.000000 0.000000 1.094114 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) I 7.00 126.90450 I( 1.00) Cs 9.00 132.90550 Cs( 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= 245 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0156250 -0.0054810 -0.0042515), wk = 0.0040816 k( 3) = ( 0.0312500 -0.0109620 -0.0085030), wk = 0.0040816 k( 4) = ( 0.0468750 -0.0164430 -0.0127545), wk = 0.0040816 k( 5) = ( 0.0625000 -0.0219239 -0.0170059), wk = 0.0040816 k( 6) = ( 0.0781250 -0.0274049 -0.0212574), wk = 0.0040816 k( 7) = ( 0.0937500 -0.0328859 -0.0255089), wk = 0.0040816 k( 8) = ( 0.1093750 -0.0383669 -0.0297604), wk = 0.0040816 k( 9) = ( 0.1250000 -0.0438479 -0.0340119), wk = 0.0040816 k( 10) = ( 0.1406250 -0.0493289 -0.0382634), wk = 0.0040816 k( 11) = ( 0.1562500 -0.0548098 -0.0425149), wk = 0.0040816 k( 12) = ( 0.1718750 -0.0602908 -0.0467663), wk = 0.0040816 k( 13) = ( 0.1875000 -0.0657718 -0.0510178), wk = 0.0040816 k( 14) = ( 0.2031250 -0.0712528 -0.0552693), wk = 0.0040816 k( 15) = ( 0.2187500 -0.0767338 -0.0595208), wk = 0.0040816 k( 16) = ( 0.2343750 -0.0822148 -0.0637723), wk = 0.0040816 k( 17) = ( 0.2500000 -0.0876957 -0.0680238), wk = 0.0040816 k( 18) = ( 0.2656250 -0.0931767 -0.0722753), wk = 0.0040816 k( 19) = ( 0.2812500 -0.0986577 -0.0765267), wk = 0.0040816 k( 20) = ( 0.2968750 -0.1041387 -0.0807782), wk = 0.0040816 k( 21) = ( 0.3125000 -0.1096197 -0.0850297), wk = 0.0040816 k( 22) = ( 0.3281250 -0.1151007 -0.0892812), wk = 0.0040816 k( 23) = ( 0.3437500 -0.1205816 -0.0935327), wk = 0.0040816 k( 24) = ( 0.3593750 -0.1260626 -0.0977842), wk = 0.0040816 k( 25) = ( 0.3750000 -0.1315436 -0.1020357), wk = 0.0040816 k( 26) = ( 0.3906250 -0.1370246 -0.1062871), wk = 0.0040816 k( 27) = ( 0.4062500 -0.1425056 -0.1105386), wk = 0.0040816 k( 28) = ( 0.4218750 -0.1479866 -0.1147901), wk = 0.0040816 k( 29) = ( 0.4375000 -0.1534675 -0.1190416), wk = 0.0040816 k( 30) = ( 0.4531250 -0.1589485 -0.1232931), wk = 0.0040816 k( 31) = ( 0.4687500 -0.1644295 -0.1275446), wk = 0.0040816 k( 32) = ( 0.4843750 -0.1699105 -0.1317961), wk = 0.0040816 k( 33) = ( 0.5000000 -0.1753915 -0.1360476), wk = 0.0040816 k( 34) = ( 0.5000000 -0.1753915 -0.1360476), wk = 0.0040816 k( 35) = ( 0.5000000 -0.1647644 -0.1497479), wk = 0.0040816 k( 36) = ( 0.5000000 -0.1541374 -0.1634482), wk = 0.0040816 k( 37) = ( 0.5000000 -0.1435103 -0.1771485), wk = 0.0040816 k( 38) = ( 0.5000000 -0.1328833 -0.1908488), wk = 0.0040816 k( 39) = ( 0.5000000 -0.1222562 -0.2045491), wk = 0.0040816 k( 40) = ( 0.5000000 -0.1116292 -0.2182494), wk = 0.0040816 k( 41) = ( 0.5000000 -0.1010021 -0.2319497), wk = 0.0040816 k( 42) = ( 0.5000000 -0.0903751 -0.2456500), wk = 0.0040816 k( 43) = ( 0.5000000 -0.0797481 -0.2593503), wk = 0.0040816 k( 44) = ( 0.5000000 -0.0691210 -0.2730506), wk = 0.0040816 k( 45) = ( 0.5000000 -0.0584940 -0.2867509), wk = 0.0040816 k( 46) = ( 0.5000000 -0.0478669 -0.3004512), wk = 0.0040816 k( 47) = ( 0.5000000 -0.0372399 -0.3141516), wk = 0.0040816 k( 48) = ( 0.5000000 -0.0266128 -0.3278518), wk = 0.0040816 k( 49) = ( 0.5000000 -0.0159858 -0.3415522), wk = 0.0040816 k( 50) = ( 0.5000000 -0.0053587 -0.3552525), wk = 0.0040816 k( 51) = ( 0.5000000 0.0052683 -0.3689528), wk = 0.0040816 k( 52) = ( 0.5000000 0.0158954 -0.3826531), wk = 0.0040816 k( 53) = ( 0.5000000 0.0265224 -0.3963534), wk = 0.0040816 k( 54) = ( 0.5000000 0.0371495 -0.4100537), wk = 0.0040816 k( 55) = ( 0.5000000 0.0477765 -0.4237540), wk = 0.0040816 k( 56) = ( 0.5000000 0.0584035 -0.4374543), wk = 0.0040816 k( 57) = ( 0.5000000 0.0690306 -0.4511546), wk = 0.0040816 k( 58) = ( 0.5000000 0.0796576 -0.4648549), wk = 0.0040816 k( 59) = ( 0.5000000 0.0902847 -0.4785552), wk = 0.0040816 k( 60) = ( 0.5000000 0.1009117 -0.4922555), wk = 0.0040816 k( 61) = ( 0.5000000 0.1115388 -0.5059558), wk = 0.0040816 k( 62) = ( 0.5000000 0.1221658 -0.5196561), wk = 0.0040816 k( 63) = ( 0.5000000 0.1327929 -0.5333565), wk = 0.0040816 k( 64) = ( 0.5000000 0.1434199 -0.5470568), wk = 0.0040816 k( 65) = ( 0.6991607 0.2846163 0.0028666), wk = 0.0040816 k( 66) = ( 0.6892027 0.2881094 0.0164713), wk = 0.0040816 k( 67) = ( 0.6792447 0.2916025 0.0300761), wk = 0.0040816 k( 68) = ( 0.6692866 0.2950956 0.0436808), wk = 0.0040816 k( 69) = ( 0.6593286 0.2985887 0.0572856), wk = 0.0040816 k( 70) = ( 0.6493705 0.3020818 0.0708903), wk = 0.0040816 k( 71) = ( 0.6394125 0.3055750 0.0844951), wk = 0.0040816 k( 72) = ( 0.6294545 0.3090681 0.0980998), wk = 0.0040816 k( 73) = ( 0.6194964 0.3125612 0.1117046), wk = 0.0040816 k( 74) = ( 0.6095384 0.3160543 0.1253094), wk = 0.0040816 k( 75) = ( 0.5995804 0.3195474 0.1389141), wk = 0.0040816 k( 76) = ( 0.5896223 0.3230405 0.1525189), wk = 0.0040816 k( 77) = ( 0.5796643 0.3265336 0.1661236), wk = 0.0040816 k( 78) = ( 0.5697062 0.3300267 0.1797284), wk = 0.0040816 k( 79) = ( 0.5597482 0.3335198 0.1933331), wk = 0.0040816 k( 80) = ( 0.5497902 0.3370129 0.2069379), wk = 0.0040816 k( 81) = ( 0.5398321 0.3405060 0.2205426), wk = 0.0040816 k( 82) = ( 0.5298741 0.3439992 0.2341474), wk = 0.0040816 k( 83) = ( 0.5199161 0.3474923 0.2477522), wk = 0.0040816 k( 84) = ( 0.5099580 0.3509854 0.2613569), wk = 0.0040816 k( 85) = ( 0.5000000 0.3544785 0.2749617), wk = 0.0040816 k( 86) = ( 0.5000000 0.3544785 0.2749617), wk = 0.0040816 k( 87) = ( 0.4871795 0.3453893 0.2679114), wk = 0.0040816 k( 88) = ( 0.4743590 0.3363001 0.2608611), wk = 0.0040816 k( 89) = ( 0.4615385 0.3272109 0.2538108), wk = 0.0040816 k( 90) = ( 0.4487179 0.3181217 0.2467605), wk = 0.0040816 k( 91) = ( 0.4358974 0.3090325 0.2397102), wk = 0.0040816 k( 92) = ( 0.4230769 0.2999433 0.2326599), wk = 0.0040816 k( 93) = ( 0.4102564 0.2908541 0.2256096), wk = 0.0040816 k( 94) = ( 0.3974359 0.2817650 0.2185593), wk = 0.0040816 k( 95) = ( 0.3846154 0.2726758 0.2115090), wk = 0.0040816 k( 96) = ( 0.3717949 0.2635866 0.2044587), wk = 0.0040816 k( 97) = ( 0.3589744 0.2544974 0.1974084), wk = 0.0040816 k( 98) = ( 0.3461538 0.2454082 0.1903581), wk = 0.0040816 k( 99) = ( 0.3333333 0.2363190 0.1833078), wk = 0.0040816 k( 100) = ( 0.3205128 0.2272298 0.1762575), wk = 0.0040816 k( 101) = ( 0.3076923 0.2181406 0.1692072), wk = 0.0040816 k( 102) = ( 0.2948718 0.2090514 0.1621569), wk = 0.0040816 k( 103) = ( 0.2820513 0.1999622 0.1551066), wk = 0.0040816 k( 104) = ( 0.2692308 0.1908730 0.1480563), wk = 0.0040816 k( 105) = ( 0.2564103 0.1817838 0.1410060), wk = 0.0040816 k( 106) = ( 0.2435897 0.1726946 0.1339557), wk = 0.0040816 k( 107) = ( 0.2307692 0.1636055 0.1269054), wk = 0.0040816 k( 108) = ( 0.2179487 0.1545163 0.1198551), wk = 0.0040816 k( 109) = ( 0.2051282 0.1454271 0.1128048), wk = 0.0040816 k( 110) = ( 0.1923077 0.1363379 0.1057545), wk = 0.0040816 k( 111) = ( 0.1794872 0.1272487 0.0987042), wk = 0.0040816 k( 112) = ( 0.1666667 0.1181595 0.0916539), wk = 0.0040816 k( 113) = ( 0.1538461 0.1090703 0.0846036), wk = 0.0040816 k( 114) = ( 0.1410256 0.0999811 0.0775533), wk = 0.0040816 k( 115) = ( 0.1282051 0.0908919 0.0705030), wk = 0.0040816 k( 116) = ( 0.1153846 0.0818027 0.0634527), wk = 0.0040816 k( 117) = ( 0.1025641 0.0727135 0.0564024), wk = 0.0040816 k( 118) = ( 0.0897436 0.0636243 0.0493521), wk = 0.0040816 k( 119) = ( 0.0769231 0.0545352 0.0423018), wk = 0.0040816 k( 120) = ( 0.0641026 0.0454460 0.0352515), wk = 0.0040816 k( 121) = ( 0.0512821 0.0363568 0.0282012), wk = 0.0040816 k( 122) = ( 0.0384615 0.0272676 0.0211509), wk = 0.0040816 k( 123) = ( 0.0256410 0.0181784 0.0141006), wk = 0.0040816 k( 124) = ( 0.0128205 0.0090892 0.0070503), wk = 0.0040816 k( 125) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 127) = ( 0.0100105 -0.0035115 -0.0136764), wk = 0.0040816 k( 128) = ( 0.0200210 -0.0070230 -0.0273528), wk = 0.0040816 k( 129) = ( 0.0300315 -0.0105345 -0.0410293), wk = 0.0040816 k( 130) = ( 0.0400420 -0.0140460 -0.0547057), wk = 0.0040816 k( 131) = ( 0.0500524 -0.0175575 -0.0683821), wk = 0.0040816 k( 132) = ( 0.0600629 -0.0210691 -0.0820585), wk = 0.0040816 k( 133) = ( 0.0700734 -0.0245806 -0.0957349), wk = 0.0040816 k( 134) = ( 0.0800839 -0.0280921 -0.1094114), wk = 0.0040816 k( 135) = ( 0.0900944 -0.0316036 -0.1230878), wk = 0.0040816 k( 136) = ( 0.1001049 -0.0351151 -0.1367642), wk = 0.0040816 k( 137) = ( 0.1101154 -0.0386266 -0.1504406), wk = 0.0040816 k( 138) = ( 0.1201259 -0.0421381 -0.1641170), wk = 0.0040816 k( 139) = ( 0.1301364 -0.0456496 -0.1777934), wk = 0.0040816 k( 140) = ( 0.1401469 -0.0491611 -0.1914699), wk = 0.0040816 k( 141) = ( 0.1501574 -0.0526726 -0.2051463), wk = 0.0040816 k( 142) = ( 0.1601679 -0.0561841 -0.2188227), wk = 0.0040816 k( 143) = ( 0.1701784 -0.0596957 -0.2324991), wk = 0.0040816 k( 144) = ( 0.1801888 -0.0632072 -0.2461755), wk = 0.0040816 k( 145) = ( 0.1901993 -0.0667187 -0.2598520), wk = 0.0040816 k( 146) = ( 0.2002098 -0.0702302 -0.2735284), wk = 0.0040816 k( 147) = ( 0.2102203 -0.0737417 -0.2872048), wk = 0.0040816 k( 148) = ( 0.2202308 -0.0772532 -0.3008812), wk = 0.0040816 k( 149) = ( 0.2302413 -0.0807647 -0.3145576), wk = 0.0040816 k( 150) = ( 0.2402518 -0.0842762 -0.3282341), wk = 0.0040816 k( 151) = ( 0.2502623 -0.0877877 -0.3419105), wk = 0.0040816 k( 152) = ( 0.2602728 -0.0912992 -0.3555869), wk = 0.0040816 k( 153) = ( 0.2702832 -0.0948108 -0.3692633), wk = 0.0040816 k( 154) = ( 0.2802938 -0.0983223 -0.3829397), wk = 0.0040816 k( 155) = ( 0.2903042 -0.1018338 -0.3966162), wk = 0.0040816 k( 156) = ( 0.3003147 -0.1053453 -0.4102926), wk = 0.0040816 k( 157) = ( 0.3103252 -0.1088568 -0.4239690), wk = 0.0040816 k( 158) = ( 0.3203357 -0.1123683 -0.4376454), wk = 0.0040816 k( 159) = ( 0.3303462 -0.1158798 -0.4513218), wk = 0.0040816 k( 160) = ( 0.3403567 -0.1193913 -0.4649982), wk = 0.0040816 k( 161) = ( 0.3503672 -0.1229028 -0.4786747), wk = 0.0040816 k( 162) = ( 0.3603777 -0.1264143 -0.4923511), wk = 0.0040816 k( 163) = ( 0.3703882 -0.1299258 -0.5060275), wk = 0.0040816 k( 164) = ( 0.3803987 -0.1334374 -0.5197039), wk = 0.0040816 k( 165) = ( 0.3904091 -0.1369489 -0.5333804), wk = 0.0040816 k( 166) = ( 0.4004196 -0.1404604 -0.5470568), wk = 0.0040816 k( 167) = ( 0.5995804 0.2140181 -0.2720951), wk = 0.0040816 k( 168) = ( 0.5896223 0.2280641 -0.2720951), wk = 0.0040816 k( 169) = ( 0.5796643 0.2421102 -0.2720951), wk = 0.0040816 k( 170) = ( 0.5697062 0.2561562 -0.2720951), wk = 0.0040816 k( 171) = ( 0.5597482 0.2702023 -0.2720951), wk = 0.0040816 k( 172) = ( 0.5497902 0.2842483 -0.2720951), wk = 0.0040816 k( 173) = ( 0.5398321 0.2982943 -0.2720951), wk = 0.0040816 k( 174) = ( 0.5298741 0.3123404 -0.2720951), wk = 0.0040816 k( 175) = ( 0.5199161 0.3263864 -0.2720951), wk = 0.0040816 k( 176) = ( 0.5099580 0.3404324 -0.2720951), wk = 0.0040816 k( 177) = ( 0.5000000 0.3544785 -0.2720951), wk = 0.0040816 k( 178) = ( 0.5000000 0.3544785 -0.2720951), wk = 0.0040816 k( 179) = ( 0.5055322 0.3584006 -0.2568195), wk = 0.0040816 k( 180) = ( 0.5110645 0.3623227 -0.2415438), wk = 0.0040816 k( 181) = ( 0.5165967 0.3662449 -0.2262682), wk = 0.0040816 k( 182) = ( 0.5221290 0.3701670 -0.2109925), wk = 0.0040816 k( 183) = ( 0.5276612 0.3740891 -0.1957169), wk = 0.0040816 k( 184) = ( 0.5331934 0.3780112 -0.1804412), wk = 0.0040816 k( 185) = ( 0.5387257 0.3819333 -0.1651656), wk = 0.0040816 k( 186) = ( 0.5442579 0.3858555 -0.1498899), wk = 0.0040816 k( 187) = ( 0.5497902 0.3897776 -0.1346143), wk = 0.0040816 k( 188) = ( 0.5553224 0.3936997 -0.1193386), wk = 0.0040816 k( 189) = ( 0.5608547 0.3976218 -0.1040630), wk = 0.0040816 k( 190) = ( 0.5663869 0.4015439 -0.0887873), wk = 0.0040816 k( 191) = ( 0.5719192 0.4054661 -0.0735117), wk = 0.0040816 k( 192) = ( 0.5774514 0.4093882 -0.0582360), wk = 0.0040816 k( 193) = ( 0.5829836 0.4133103 -0.0429604), wk = 0.0040816 k( 194) = ( 0.5885159 0.4172324 -0.0276847), wk = 0.0040816 k( 195) = ( 0.5940481 0.4211546 -0.0124091), wk = 0.0040816 k( 196) = ( 0.5995804 0.4250767 0.0028666), wk = 0.0040816 k( 197) = ( 0.5995804 0.4250767 0.0028666), wk = 0.0040816 k( 198) = ( 0.5940481 0.4211546 0.0179830), wk = 0.0040816 k( 199) = ( 0.5885159 0.4172324 0.0330993), wk = 0.0040816 k( 200) = ( 0.5829836 0.4133103 0.0482157), wk = 0.0040816 k( 201) = ( 0.5774514 0.4093882 0.0633321), wk = 0.0040816 k( 202) = ( 0.5719192 0.4054661 0.0784485), wk = 0.0040816 k( 203) = ( 0.5663869 0.4015439 0.0935649), wk = 0.0040816 k( 204) = ( 0.5608547 0.3976218 0.1086813), wk = 0.0040816 k( 205) = ( 0.5553224 0.3936997 0.1237977), wk = 0.0040816 k( 206) = ( 0.5497902 0.3897776 0.1389141), wk = 0.0040816 k( 207) = ( 0.5442579 0.3858555 0.1540305), wk = 0.0040816 k( 208) = ( 0.5387257 0.3819333 0.1691469), wk = 0.0040816 k( 209) = ( 0.5331934 0.3780112 0.1842633), wk = 0.0040816 k( 210) = ( 0.5276612 0.3740891 0.1993797), wk = 0.0040816 k( 211) = ( 0.5221290 0.3701670 0.2144961), wk = 0.0040816 k( 212) = ( 0.5165967 0.3662449 0.2296125), wk = 0.0040816 k( 213) = ( 0.5110645 0.3623227 0.2447289), wk = 0.0040816 k( 214) = ( 0.5055322 0.3584006 0.2598453), wk = 0.0040816 k( 215) = ( 0.5000000 0.3544785 0.2749617), wk = 0.0040816 k( 216) = ( 0.5000000 -0.1753915 -0.1360476), wk = 0.0040816 k( 217) = ( 0.5068676 -0.1631681 -0.1265661), wk = 0.0040816 k( 218) = ( 0.5137352 -0.1509447 -0.1170847), wk = 0.0040816 k( 219) = ( 0.5206028 -0.1387213 -0.1076032), wk = 0.0040816 k( 220) = ( 0.5274704 -0.1264979 -0.0981218), wk = 0.0040816 k( 221) = ( 0.5343381 -0.1142745 -0.0886404), wk = 0.0040816 k( 222) = ( 0.5412057 -0.1020511 -0.0791589), wk = 0.0040816 k( 223) = ( 0.5480733 -0.0898277 -0.0696775), wk = 0.0040816 k( 224) = ( 0.5549409 -0.0776043 -0.0601961), wk = 0.0040816 k( 225) = ( 0.5618085 -0.0653809 -0.0507146), wk = 0.0040816 k( 226) = ( 0.5686761 -0.0531575 -0.0412332), wk = 0.0040816 k( 227) = ( 0.5755437 -0.0409341 -0.0317517), wk = 0.0040816 k( 228) = ( 0.5824113 -0.0287107 -0.0222703), wk = 0.0040816 k( 229) = ( 0.5892789 -0.0164873 -0.0127889), wk = 0.0040816 k( 230) = ( 0.5961466 -0.0042639 -0.0033074), wk = 0.0040816 k( 231) = ( 0.6030142 0.0079595 0.0061740), wk = 0.0040816 k( 232) = ( 0.6098818 0.0201829 0.0156554), wk = 0.0040816 k( 233) = ( 0.6167494 0.0324063 0.0251369), wk = 0.0040816 k( 234) = ( 0.6236170 0.0446297 0.0346183), wk = 0.0040816 k( 235) = ( 0.6304846 0.0568531 0.0440997), wk = 0.0040816 k( 236) = ( 0.6373522 0.0690764 0.0535812), wk = 0.0040816 k( 237) = ( 0.6442198 0.0812998 0.0630626), wk = 0.0040816 k( 238) = ( 0.6510875 0.0935232 0.0725441), wk = 0.0040816 k( 239) = ( 0.6579551 0.1057466 0.0820255), wk = 0.0040816 k( 240) = ( 0.6648227 0.1179700 0.0915069), wk = 0.0040816 k( 241) = ( 0.6716903 0.1301934 0.1009884), wk = 0.0040816 k( 242) = ( 0.6785579 0.1424168 0.1104698), wk = 0.0040816 k( 243) = ( 0.6854255 0.1546402 0.1199512), wk = 0.0040816 k( 244) = ( 0.6922931 0.1668636 0.1294327), wk = 0.0040816 k( 245) = ( 0.6991607 0.1790870 0.1389141), wk = 0.0040816 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0156250 0.0000000 0.0000000), wk = 0.0040816 k( 3) = ( 0.0312500 0.0000000 0.0000000), wk = 0.0040816 k( 4) = ( 0.0468750 -0.0000000 0.0000000), wk = 0.0040816 k( 5) = ( 0.0625000 0.0000000 0.0000000), wk = 0.0040816 k( 6) = ( 0.0781250 0.0000000 0.0000000), wk = 0.0040816 k( 7) = ( 0.0937500 -0.0000000 0.0000000), wk = 0.0040816 k( 8) = ( 0.1093750 0.0000000 0.0000000), wk = 0.0040816 k( 9) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0040816 k( 10) = ( 0.1406250 0.0000000 0.0000000), wk = 0.0040816 k( 11) = ( 0.1562500 0.0000000 0.0000000), wk = 0.0040816 k( 12) = ( 0.1718750 0.0000000 -0.0000000), wk = 0.0040816 k( 13) = ( 0.1875000 -0.0000000 0.0000000), wk = 0.0040816 k( 14) = ( 0.2031250 0.0000000 0.0000000), wk = 0.0040816 k( 15) = ( 0.2187500 0.0000000 0.0000000), wk = 0.0040816 k( 16) = ( 0.2343750 -0.0000000 0.0000000), wk = 0.0040816 k( 17) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0040816 k( 18) = ( 0.2656250 0.0000000 0.0000000), wk = 0.0040816 k( 19) = ( 0.2812500 0.0000000 0.0000000), wk = 0.0040816 k( 20) = ( 0.2968750 -0.0000000 0.0000000), wk = 0.0040816 k( 21) = ( 0.3125000 0.0000000 0.0000000), wk = 0.0040816 k( 22) = ( 0.3281250 -0.0000000 0.0000000), wk = 0.0040816 k( 23) = ( 0.3437500 0.0000000 -0.0000000), wk = 0.0040816 k( 24) = ( 0.3593750 -0.0000000 0.0000000), wk = 0.0040816 k( 25) = ( 0.3750000 -0.0000000 0.0000000), wk = 0.0040816 k( 26) = ( 0.3906250 -0.0000000 0.0000000), wk = 0.0040816 k( 27) = ( 0.4062500 0.0000000 0.0000000), wk = 0.0040816 k( 28) = ( 0.4218750 0.0000000 0.0000000), wk = 0.0040816 k( 29) = ( 0.4375000 0.0000000 0.0000000), wk = 0.0040816 k( 30) = ( 0.4531250 -0.0000000 -0.0000000), wk = 0.0040816 k( 31) = ( 0.4687500 -0.0000000 0.0000000), wk = 0.0040816 k( 32) = ( 0.4843750 0.0000000 -0.0000000), wk = 0.0040816 k( 33) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0040816 k( 34) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0040816 k( 35) = ( 0.5000000 0.0100280 -0.0100280), wk = 0.0040816 k( 36) = ( 0.5000000 0.0200559 -0.0200560), wk = 0.0040816 k( 37) = ( 0.5000000 0.0300839 -0.0300839), wk = 0.0040816 k( 38) = ( 0.5000000 0.0401119 -0.0401119), wk = 0.0040816 k( 39) = ( 0.5000000 0.0501399 -0.0501399), wk = 0.0040816 k( 40) = ( 0.5000000 0.0601679 -0.0601678), wk = 0.0040816 k( 41) = ( 0.5000000 0.0701958 -0.0701958), wk = 0.0040816 k( 42) = ( 0.5000000 0.0802238 -0.0802238), wk = 0.0040816 k( 43) = ( 0.5000000 0.0902518 -0.0902518), wk = 0.0040816 k( 44) = ( 0.5000000 0.1002798 -0.1002798), wk = 0.0040816 k( 45) = ( 0.5000000 0.1103077 -0.1103077), wk = 0.0040816 k( 46) = ( 0.5000000 0.1203357 -0.1203357), wk = 0.0040816 k( 47) = ( 0.5000000 0.1303637 -0.1303637), wk = 0.0040816 k( 48) = ( 0.5000000 0.1403917 -0.1403917), wk = 0.0040816 k( 49) = ( 0.5000000 0.1504196 -0.1504196), wk = 0.0040816 k( 50) = ( 0.5000000 0.1604476 -0.1604476), wk = 0.0040816 k( 51) = ( 0.5000000 0.1704756 -0.1704756), wk = 0.0040816 k( 52) = ( 0.5000000 0.1805036 -0.1805036), wk = 0.0040816 k( 53) = ( 0.5000000 0.1905315 -0.1905315), wk = 0.0040816 k( 54) = ( 0.5000000 0.2005595 -0.2005595), wk = 0.0040816 k( 55) = ( 0.5000000 0.2105875 -0.2105875), wk = 0.0040816 k( 56) = ( 0.5000000 0.2206155 -0.2206155), wk = 0.0040816 k( 57) = ( 0.5000000 0.2306434 -0.2306434), wk = 0.0040816 k( 58) = ( 0.5000000 0.2406714 -0.2406714), wk = 0.0040816 k( 59) = ( 0.5000000 0.2506994 -0.2506994), wk = 0.0040816 k( 60) = ( 0.5000000 0.2607274 -0.2607274), wk = 0.0040816 k( 61) = ( 0.5000000 0.2707554 -0.2707554), wk = 0.0040816 k( 62) = ( 0.5000000 0.2807833 -0.2807833), wk = 0.0040816 k( 63) = ( 0.5000000 0.2908113 -0.2908113), wk = 0.0040816 k( 64) = ( 0.5000000 0.3008393 -0.3008393), wk = 0.0040816 k( 65) = ( 0.6991607 0.5000000 0.3008393), wk = 0.0040816 k( 66) = ( 0.6892027 0.5000000 0.3107973), wk = 0.0040816 k( 67) = ( 0.6792447 0.5000000 0.3207553), wk = 0.0040816 k( 68) = ( 0.6692866 0.5000000 0.3307134), wk = 0.0040816 k( 69) = ( 0.6593286 0.5000000 0.3406714), wk = 0.0040816 k( 70) = ( 0.6493705 0.5000000 0.3506295), wk = 0.0040816 k( 71) = ( 0.6394125 0.5000000 0.3605875), wk = 0.0040816 k( 72) = ( 0.6294545 0.5000000 0.3705455), wk = 0.0040816 k( 73) = ( 0.6194964 0.5000000 0.3805036), wk = 0.0040816 k( 74) = ( 0.6095384 0.5000000 0.3904616), wk = 0.0040816 k( 75) = ( 0.5995804 0.5000000 0.4004196), wk = 0.0040816 k( 76) = ( 0.5896223 0.5000000 0.4103777), wk = 0.0040816 k( 77) = ( 0.5796643 0.5000000 0.4203357), wk = 0.0040816 k( 78) = ( 0.5697062 0.5000000 0.4302937), wk = 0.0040816 k( 79) = ( 0.5597482 0.5000000 0.4402518), wk = 0.0040816 k( 80) = ( 0.5497902 0.5000000 0.4502098), wk = 0.0040816 k( 81) = ( 0.5398321 0.5000000 0.4601678), wk = 0.0040816 k( 82) = ( 0.5298741 0.5000000 0.4701259), wk = 0.0040816 k( 83) = ( 0.5199161 0.5000000 0.4800839), wk = 0.0040816 k( 84) = ( 0.5099580 0.5000000 0.4900420), wk = 0.0040816 k( 85) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0040816 k( 86) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0040816 k( 87) = ( 0.4871795 0.4871795 0.4871795), wk = 0.0040816 k( 88) = ( 0.4743590 0.4743590 0.4743590), wk = 0.0040816 k( 89) = ( 0.4615385 0.4615385 0.4615385), wk = 0.0040816 k( 90) = ( 0.4487179 0.4487179 0.4487180), wk = 0.0040816 k( 91) = ( 0.4358974 0.4358974 0.4358974), wk = 0.0040816 k( 92) = ( 0.4230769 0.4230769 0.4230769), wk = 0.0040816 k( 93) = ( 0.4102564 0.4102564 0.4102564), wk = 0.0040816 k( 94) = ( 0.3974359 0.3974359 0.3974359), wk = 0.0040816 k( 95) = ( 0.3846154 0.3846154 0.3846154), wk = 0.0040816 k( 96) = ( 0.3717949 0.3717949 0.3717949), wk = 0.0040816 k( 97) = ( 0.3589744 0.3589744 0.3589744), wk = 0.0040816 k( 98) = ( 0.3461538 0.3461538 0.3461538), wk = 0.0040816 k( 99) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0040816 k( 100) = ( 0.3205128 0.3205128 0.3205128), wk = 0.0040816 k( 101) = ( 0.3076923 0.3076923 0.3076923), wk = 0.0040816 k( 102) = ( 0.2948718 0.2948718 0.2948718), wk = 0.0040816 k( 103) = ( 0.2820513 0.2820513 0.2820513), wk = 0.0040816 k( 104) = ( 0.2692308 0.2692308 0.2692308), wk = 0.0040816 k( 105) = ( 0.2564103 0.2564103 0.2564103), wk = 0.0040816 k( 106) = ( 0.2435897 0.2435897 0.2435897), wk = 0.0040816 k( 107) = ( 0.2307692 0.2307692 0.2307692), wk = 0.0040816 k( 108) = ( 0.2179487 0.2179487 0.2179487), wk = 0.0040816 k( 109) = ( 0.2051282 0.2051282 0.2051282), wk = 0.0040816 k( 110) = ( 0.1923077 0.1923077 0.1923077), wk = 0.0040816 k( 111) = ( 0.1794872 0.1794872 0.1794872), wk = 0.0040816 k( 112) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0040816 k( 113) = ( 0.1538461 0.1538461 0.1538461), wk = 0.0040816 k( 114) = ( 0.1410256 0.1410256 0.1410256), wk = 0.0040816 k( 115) = ( 0.1282051 0.1282051 0.1282051), wk = 0.0040816 k( 116) = ( 0.1153846 0.1153846 0.1153846), wk = 0.0040816 k( 117) = ( 0.1025641 0.1025641 0.1025641), wk = 0.0040816 k( 118) = ( 0.0897436 0.0897436 0.0897436), wk = 0.0040816 k( 119) = ( 0.0769231 0.0769231 0.0769231), wk = 0.0040816 k( 120) = ( 0.0641026 0.0641026 0.0641026), wk = 0.0040816 k( 121) = ( 0.0512821 0.0512820 0.0512821), wk = 0.0040816 k( 122) = ( 0.0384615 0.0384615 0.0384615), wk = 0.0040816 k( 123) = ( 0.0256410 0.0256410 0.0256410), wk = 0.0040816 k( 124) = ( 0.0128205 0.0128205 0.0128205), wk = 0.0040816 k( 125) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 127) = ( 0.0100105 0.0000000 -0.0100105), wk = 0.0040816 k( 128) = ( 0.0200210 0.0000000 -0.0200210), wk = 0.0040816 k( 129) = ( 0.0300315 0.0000000 -0.0300315), wk = 0.0040816 k( 130) = ( 0.0400420 0.0000000 -0.0400420), wk = 0.0040816 k( 131) = ( 0.0500524 0.0000000 -0.0500524), wk = 0.0040816 k( 132) = ( 0.0600629 0.0000000 -0.0600630), wk = 0.0040816 k( 133) = ( 0.0700734 0.0000000 -0.0700734), wk = 0.0040816 k( 134) = ( 0.0800839 0.0000000 -0.0800839), wk = 0.0040816 k( 135) = ( 0.0900944 0.0000000 -0.0900944), wk = 0.0040816 k( 136) = ( 0.1001049 0.0000000 -0.1001049), wk = 0.0040816 k( 137) = ( 0.1101154 0.0000000 -0.1101154), wk = 0.0040816 k( 138) = ( 0.1201259 -0.0000000 -0.1201259), wk = 0.0040816 k( 139) = ( 0.1301364 -0.0000000 -0.1301364), wk = 0.0040816 k( 140) = ( 0.1401469 -0.0000000 -0.1401469), wk = 0.0040816 k( 141) = ( 0.1501574 0.0000000 -0.1501574), wk = 0.0040816 k( 142) = ( 0.1601679 -0.0000000 -0.1601679), wk = 0.0040816 k( 143) = ( 0.1701784 0.0000000 -0.1701783), wk = 0.0040816 k( 144) = ( 0.1801888 0.0000000 -0.1801888), wk = 0.0040816 k( 145) = ( 0.1901993 0.0000000 -0.1901993), wk = 0.0040816 k( 146) = ( 0.2002098 0.0000000 -0.2002098), wk = 0.0040816 k( 147) = ( 0.2102203 0.0000000 -0.2102203), wk = 0.0040816 k( 148) = ( 0.2202308 0.0000000 -0.2202308), wk = 0.0040816 k( 149) = ( 0.2302413 -0.0000000 -0.2302413), wk = 0.0040816 k( 150) = ( 0.2402518 -0.0000000 -0.2402518), wk = 0.0040816 k( 151) = ( 0.2502623 0.0000000 -0.2502623), wk = 0.0040816 k( 152) = ( 0.2602728 -0.0000000 -0.2602728), wk = 0.0040816 k( 153) = ( 0.2702832 0.0000000 -0.2702832), wk = 0.0040816 k( 154) = ( 0.2802938 -0.0000000 -0.2802938), wk = 0.0040816 k( 155) = ( 0.2903042 0.0000000 -0.2903042), wk = 0.0040816 k( 156) = ( 0.3003147 -0.0000000 -0.3003147), wk = 0.0040816 k( 157) = ( 0.3103252 -0.0000000 -0.3103252), wk = 0.0040816 k( 158) = ( 0.3203357 0.0000000 -0.3203357), wk = 0.0040816 k( 159) = ( 0.3303462 0.0000000 -0.3303462), wk = 0.0040816 k( 160) = ( 0.3403567 0.0000000 -0.3403567), wk = 0.0040816 k( 161) = ( 0.3503672 0.0000000 -0.3503672), wk = 0.0040816 k( 162) = ( 0.3603777 0.0000000 -0.3603777), wk = 0.0040816 k( 163) = ( 0.3703882 0.0000000 -0.3703882), wk = 0.0040816 k( 164) = ( 0.3803987 0.0000000 -0.3803987), wk = 0.0040816 k( 165) = ( 0.3904091 0.0000000 -0.3904091), wk = 0.0040816 k( 166) = ( 0.4004196 0.0000000 -0.4004196), wk = 0.0040816 k( 167) = ( 0.5995804 0.4004196 0.0000000), wk = 0.0040816 k( 168) = ( 0.5896223 0.4103777 0.0000000), wk = 0.0040816 k( 169) = ( 0.5796643 0.4203357 -0.0000000), wk = 0.0040816 k( 170) = ( 0.5697062 0.4302937 -0.0000000), wk = 0.0040816 k( 171) = ( 0.5597482 0.4402518 -0.0000000), wk = 0.0040816 k( 172) = ( 0.5497902 0.4502098 0.0000000), wk = 0.0040816 k( 173) = ( 0.5398321 0.4601678 -0.0000000), wk = 0.0040816 k( 174) = ( 0.5298741 0.4701259 -0.0000000), wk = 0.0040816 k( 175) = ( 0.5199161 0.4800839 -0.0000000), wk = 0.0040816 k( 176) = ( 0.5099580 0.4900420 -0.0000000), wk = 0.0040816 k( 177) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0040816 k( 178) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0040816 k( 179) = ( 0.5055322 0.5055322 0.0167133), wk = 0.0040816 k( 180) = ( 0.5110645 0.5110645 0.0334266), wk = 0.0040816 k( 181) = ( 0.5165967 0.5165967 0.0501399), wk = 0.0040816 k( 182) = ( 0.5221290 0.5221290 0.0668532), wk = 0.0040816 k( 183) = ( 0.5276612 0.5276612 0.0835665), wk = 0.0040816 k( 184) = ( 0.5331934 0.5331934 0.1002798), wk = 0.0040816 k( 185) = ( 0.5387257 0.5387257 0.1169930), wk = 0.0040816 k( 186) = ( 0.5442579 0.5442579 0.1337063), wk = 0.0040816 k( 187) = ( 0.5497902 0.5497902 0.1504196), wk = 0.0040816 k( 188) = ( 0.5553224 0.5553224 0.1671329), wk = 0.0040816 k( 189) = ( 0.5608547 0.5608547 0.1838462), wk = 0.0040816 k( 190) = ( 0.5663869 0.5663869 0.2005595), wk = 0.0040816 k( 191) = ( 0.5719192 0.5719192 0.2172728), wk = 0.0040816 k( 192) = ( 0.5774514 0.5774514 0.2339861), wk = 0.0040816 k( 193) = ( 0.5829836 0.5829836 0.2506994), wk = 0.0040816 k( 194) = ( 0.5885159 0.5885159 0.2674127), wk = 0.0040816 k( 195) = ( 0.5940481 0.5940481 0.2841260), wk = 0.0040816 k( 196) = ( 0.5995804 0.5995804 0.3008393), wk = 0.0040816 k( 197) = ( 0.5995804 0.5995804 0.3008393), wk = 0.0040816 k( 198) = ( 0.5940481 0.5940481 0.3119038), wk = 0.0040816 k( 199) = ( 0.5885159 0.5885159 0.3229682), wk = 0.0040816 k( 200) = ( 0.5829836 0.5829836 0.3340327), wk = 0.0040816 k( 201) = ( 0.5774514 0.5774514 0.3450972), wk = 0.0040816 k( 202) = ( 0.5719192 0.5719192 0.3561617), wk = 0.0040816 k( 203) = ( 0.5663869 0.5663869 0.3672262), wk = 0.0040816 k( 204) = ( 0.5608547 0.5608547 0.3782907), wk = 0.0040816 k( 205) = ( 0.5553224 0.5553224 0.3893552), wk = 0.0040816 k( 206) = ( 0.5497902 0.5497902 0.4004196), wk = 0.0040816 k( 207) = ( 0.5442579 0.5442579 0.4114841), wk = 0.0040816 k( 208) = ( 0.5387257 0.5387257 0.4225486), wk = 0.0040816 k( 209) = ( 0.5331934 0.5331934 0.4336131), wk = 0.0040816 k( 210) = ( 0.5276612 0.5276612 0.4446776), wk = 0.0040816 k( 211) = ( 0.5221290 0.5221290 0.4557421), wk = 0.0040816 k( 212) = ( 0.5165967 0.5165967 0.4668065), wk = 0.0040816 k( 213) = ( 0.5110645 0.5110645 0.4778710), wk = 0.0040816 k( 214) = ( 0.5055322 0.5055322 0.4889355), wk = 0.0040816 k( 215) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0040816 k( 216) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0040816 k( 217) = ( 0.5068676 0.0138076 0.0138076), wk = 0.0040816 k( 218) = ( 0.5137352 0.0276151 0.0276152), wk = 0.0040816 k( 219) = ( 0.5206028 0.0414227 0.0414227), wk = 0.0040816 k( 220) = ( 0.5274704 0.0552303 0.0552303), wk = 0.0040816 k( 221) = ( 0.5343381 0.0690379 0.0690379), wk = 0.0040816 k( 222) = ( 0.5412057 0.0828454 0.0828454), wk = 0.0040816 k( 223) = ( 0.5480733 0.0966530 0.0966530), wk = 0.0040816 k( 224) = ( 0.5549409 0.1104606 0.1104606), wk = 0.0040816 k( 225) = ( 0.5618085 0.1242682 0.1242682), wk = 0.0040816 k( 226) = ( 0.5686761 0.1380757 0.1380757), wk = 0.0040816 k( 227) = ( 0.5755437 0.1518833 0.1518833), wk = 0.0040816 k( 228) = ( 0.5824113 0.1656909 0.1656909), wk = 0.0040816 k( 229) = ( 0.5892789 0.1794985 0.1794985), wk = 0.0040816 k( 230) = ( 0.5961466 0.1933060 0.1933060), wk = 0.0040816 k( 231) = ( 0.6030142 0.2071136 0.2071136), wk = 0.0040816 k( 232) = ( 0.6098818 0.2209212 0.2209212), wk = 0.0040816 k( 233) = ( 0.6167494 0.2347288 0.2347287), wk = 0.0040816 k( 234) = ( 0.6236170 0.2485363 0.2485363), wk = 0.0040816 k( 235) = ( 0.6304846 0.2623439 0.2623439), wk = 0.0040816 k( 236) = ( 0.6373522 0.2761515 0.2761515), wk = 0.0040816 k( 237) = ( 0.6442198 0.2899590 0.2899590), wk = 0.0040816 k( 238) = ( 0.6510875 0.3037666 0.3037666), wk = 0.0040816 k( 239) = ( 0.6579551 0.3175742 0.3175742), wk = 0.0040816 k( 240) = ( 0.6648227 0.3313818 0.3313818), wk = 0.0040816 k( 241) = ( 0.6716903 0.3451893 0.3451893), wk = 0.0040816 k( 242) = ( 0.6785579 0.3589969 0.3589969), wk = 0.0040816 k( 243) = ( 0.6854255 0.3728045 0.3728045), wk = 0.0040816 k( 244) = ( 0.6922931 0.3866121 0.3866121), wk = 0.0040816 k( 245) = ( 0.6991607 0.4004196 0.4004196), wk = 0.0040816 Dense grid: 91915 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 332, 38) NL pseudopotentials 0.42 Mb ( 166, 164) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1280) G-vector shells 0.01 Mb ( 1106) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.77 Mb ( 332, 152) Each subspace H/S matrix 0.01 Mb ( 25, 25) Each matrix 0.19 Mb ( 164, 2, 38) The potential is recalculated from file : ./CsICl2.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.8 secs Computing kpt #: 2 total cpu time spent up to now is 4.7 secs Computing kpt #: 3 total cpu time spent up to now is 5.6 secs Computing kpt #: 4 total cpu time spent up to now is 6.5 secs Computing kpt #: 5 total cpu time spent up to now is 7.2 secs Computing kpt #: 6 total cpu time spent up to now is 8.1 secs Computing kpt #: 7 total cpu time spent up to now is 8.9 secs Computing kpt #: 8 total cpu time spent up to now is 9.8 secs Computing kpt #: 9 total cpu time spent up to now is 10.7 secs Computing kpt #: 10 total cpu time spent up to now is 11.5 secs Computing kpt #: 11 total cpu time spent up to now is 12.4 secs Computing kpt #: 12 total cpu time spent up to now is 13.2 secs Computing kpt #: 13 total cpu time spent up to now is 14.0 secs Computing kpt #: 14 total cpu time spent up to now is 14.9 secs Computing kpt #: 15 total cpu time spent up to now is 15.7 secs Computing kpt #: 16 total cpu time spent up to now is 16.6 secs Computing kpt #: 17 total cpu time spent up to now is 17.6 secs Computing kpt #: 18 total cpu time spent up to now is 18.5 secs Computing kpt #: 19 total cpu time spent up to now is 19.3 secs Computing kpt #: 20 total cpu time spent up to now is 20.2 secs Computing kpt #: 21 total cpu time spent up to now is 21.4 secs Computing kpt #: 22 total cpu time spent up to now is 22.4 secs Computing kpt #: 23 total cpu time spent up to now is 23.4 secs Computing kpt #: 24 total cpu time spent up to now is 24.3 secs Computing kpt #: 25 total cpu time spent up to now is 25.1 secs Computing kpt #: 26 total cpu time spent up to now is 26.1 secs Computing kpt #: 27 total cpu time spent up to now is 27.1 secs Computing kpt #: 28 total cpu time spent up to now is 28.2 secs Computing kpt #: 29 total cpu time spent up to now is 29.3 secs Computing kpt #: 30 total cpu time spent up to now is 30.3 secs Computing kpt #: 31 total cpu time spent up to now is 31.3 secs Computing kpt #: 32 total cpu time spent up to now is 32.2 secs Computing kpt #: 33 total cpu time spent up to now is 33.2 secs Computing kpt #: 34 total cpu time spent up to now is 34.2 secs Computing kpt #: 35 total cpu time spent up to now is 35.3 secs Computing kpt #: 36 total cpu time spent up to now is 36.3 secs Computing kpt #: 37 total cpu time spent up to now is 37.6 secs Computing kpt #: 38 total cpu time spent up to now is 38.5 secs Computing kpt #: 39 total cpu time spent up to now is 39.4 secs Computing kpt #: 40 total cpu time spent up to now is 40.4 secs Computing kpt #: 41 total cpu time spent up to now is 41.4 secs Computing kpt #: 42 total cpu time spent up to now is 42.4 secs Computing kpt #: 43 total cpu time spent up to now is 43.3 secs Computing kpt #: 44 total cpu time spent up to now is 44.2 secs Computing kpt #: 45 total cpu time spent up to now is 45.1 secs Computing kpt #: 46 total cpu time spent up to now is 46.0 secs Computing kpt #: 47 total cpu time spent up to now is 46.8 secs Computing kpt #: 48 total cpu time spent up to now is 47.8 secs Computing kpt #: 49 total cpu time spent up to now is 48.8 secs Computing kpt #: 50 total cpu time spent up to now is 49.8 secs Computing kpt #: 51 total cpu time spent up to now is 50.7 secs Computing kpt #: 52 total cpu time spent up to now is 51.5 secs Computing kpt #: 53 total cpu time spent up to now is 52.5 secs Computing kpt #: 54 total cpu time spent up to now is 53.3 secs Computing kpt #: 55 total cpu time spent up to now is 54.2 secs Computing kpt #: 56 total cpu time spent up to now is 55.1 secs Computing kpt #: 57 total cpu time spent up to now is 56.0 secs Computing kpt #: 58 total cpu time spent up to now is 56.9 secs Computing kpt #: 59 total cpu time spent up to now is 57.8 secs Computing kpt #: 60 total cpu time spent up to now is 58.7 secs Computing kpt #: 61 total cpu time spent up to now is 59.7 secs Computing kpt #: 62 total cpu time spent up to now is 60.6 secs Computing kpt #: 63 total cpu time spent up to now is 61.5 secs Computing kpt #: 64 total cpu time spent up to now is 62.4 secs Computing kpt #: 65 total cpu time spent up to now is 63.4 secs Computing kpt #: 66 total cpu time spent up to now is 64.3 secs Computing kpt #: 67 total cpu time spent up to now is 65.3 secs Computing kpt #: 68 total cpu time spent up to now is 66.3 secs Computing kpt #: 69 total cpu time spent up to now is 67.3 secs Computing kpt #: 70 total cpu time spent up to now is 68.3 secs Computing kpt #: 71 total cpu time spent up to now is 69.3 secs Computing kpt #: 72 total cpu time spent up to now is 70.3 secs Computing kpt #: 73 total cpu time spent up to now is 71.5 secs Computing kpt #: 74 total cpu time spent up to now is 72.5 secs Computing kpt #: 75 total cpu time spent up to now is 73.5 secs Computing kpt #: 76 total cpu time spent up to now is 74.7 secs Computing kpt #: 77 total cpu time spent up to now is 75.9 secs Computing kpt #: 78 total cpu time spent up to now is 77.1 secs Computing kpt #: 79 total cpu time spent up to now is 78.6 secs Computing kpt #: 80 total cpu time spent up to now is 80.4 secs Computing kpt #: 81 total cpu time spent up to now is 81.7 secs Computing kpt #: 82 total cpu time spent up to now is 83.6 secs Computing kpt #: 83 total cpu time spent up to now is 85.3 secs Computing kpt #: 84 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 87.7 secs Computing kpt #: 85 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 90.0 secs Computing kpt #: 86 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 92.4 secs Computing kpt #: 87 total cpu time spent up to now is 94.4 secs Computing kpt #: 88 total cpu time spent up to now is 96.4 secs Computing kpt #: 89 total cpu time spent up to now is 98.0 secs Computing kpt #: 90 total cpu time spent up to now is 99.5 secs Computing kpt #: 91 total cpu time spent up to now is 100.8 secs Computing kpt #: 92 total cpu time spent up to now is 102.1 secs Computing kpt #: 93 total cpu time spent up to now is 103.3 secs Computing kpt #: 94 total cpu time spent up to now is 104.6 secs Computing kpt #: 95 total cpu time spent up to now is 105.8 secs Computing kpt #: 96 total cpu time spent up to now is 107.0 secs Computing kpt #: 97 total cpu time spent up to now is 107.8 secs Computing kpt #: 98 total cpu time spent up to now is 108.6 secs Computing kpt #: 99 total cpu time spent up to now is 109.4 secs Computing kpt #: 100 total cpu time spent up to now is 110.1 secs Computing kpt #: 101 total cpu time spent up to now is 110.8 secs Computing kpt #: 102 total cpu time spent up to now is 111.5 secs Computing kpt #: 103 total cpu time spent up to now is 112.2 secs Computing kpt #: 104 total cpu time spent up to now is 113.0 secs Computing kpt #: 105 total cpu time spent up to now is 113.8 secs Computing kpt #: 106 total cpu time spent up to now is 114.6 secs Computing kpt #: 107 total cpu time spent up to now is 115.3 secs Computing kpt #: 108 total cpu time spent up to now is 116.0 secs Computing kpt #: 109 total cpu time spent up to now is 116.6 secs Computing kpt #: 110 total cpu time spent up to now is 117.4 secs Computing kpt #: 111 total cpu time spent up to now is 118.1 secs Computing kpt #: 112 total cpu time spent up to now is 118.8 secs Computing kpt #: 113 total cpu time spent up to now is 119.5 secs Computing kpt #: 114 total cpu time spent up to now is 120.3 secs Computing kpt #: 115 total cpu time spent up to now is 121.0 secs Computing kpt #: 116 total cpu time spent up to now is 121.8 secs Computing kpt #: 117 total cpu time spent up to now is 122.5 secs Computing kpt #: 118 total cpu time spent up to now is 123.2 secs Computing kpt #: 119 total cpu time spent up to now is 124.0 secs Computing kpt #: 120 total cpu time spent up to now is 124.9 secs Computing kpt #: 121 total cpu time spent up to now is 125.7 secs Computing kpt #: 122 total cpu time spent up to now is 126.6 secs Computing kpt #: 123 total cpu time spent up to now is 127.4 secs Computing kpt #: 124 total cpu time spent up to now is 128.3 secs Computing kpt #: 125 total cpu time spent up to now is 129.2 secs Computing kpt #: 126 total cpu time spent up to now is 129.9 secs Computing kpt #: 127 total cpu time spent up to now is 130.7 secs Computing kpt #: 128 total cpu time spent up to now is 131.6 secs Computing kpt #: 129 total cpu time spent up to now is 132.4 secs Computing kpt #: 130 total cpu time spent up to now is 133.2 secs Computing kpt #: 131 total cpu time spent up to now is 134.3 secs Computing kpt #: 132 total cpu time spent up to now is 135.1 secs Computing kpt #: 133 total cpu time spent up to now is 136.0 secs Computing kpt #: 134 total cpu time spent up to now is 136.7 secs Computing kpt #: 135 total cpu time spent up to now is 137.5 secs Computing kpt #: 136 total cpu time spent up to now is 138.2 secs Computing kpt #: 137 total cpu time spent up to now is 139.1 secs Computing kpt #: 138 total cpu time spent up to now is 139.9 secs Computing kpt #: 139 total cpu time spent up to now is 140.7 secs Computing kpt #: 140 total cpu time spent up to now is 141.5 secs Computing kpt #: 141 total cpu time spent up to now is 142.4 secs Computing kpt #: 142 total cpu time spent up to now is 143.3 secs Computing kpt #: 143 total cpu time spent up to now is 144.0 secs Computing kpt #: 144 total cpu time spent up to now is 144.8 secs Computing kpt #: 145 total cpu time spent up to now is 145.6 secs Computing kpt #: 146 total cpu time spent up to now is 146.5 secs Computing kpt #: 147 total cpu time spent up to now is 147.3 secs Computing kpt #: 148 total cpu time spent up to now is 148.0 secs Computing kpt #: 149 total cpu time spent up to now is 148.8 secs Computing kpt #: 150 total cpu time spent up to now is 149.7 secs Computing kpt #: 151 total cpu time spent up to now is 150.6 secs Computing kpt #: 152 total cpu time spent up to now is 151.4 secs Computing kpt #: 153 total cpu time spent up to now is 152.2 secs Computing kpt #: 154 total cpu time spent up to now is 153.0 secs Computing kpt #: 155 total cpu time spent up to now is 153.9 secs Computing kpt #: 156 total cpu time spent up to now is 154.8 secs Computing kpt #: 157 total cpu time spent up to now is 155.8 secs Computing kpt #: 158 total cpu time spent up to now is 156.6 secs Computing kpt #: 159 total cpu time spent up to now is 157.6 secs Computing kpt #: 160 total cpu time spent up to now is 158.5 secs Computing kpt #: 161 total cpu time spent up to now is 159.4 secs Computing kpt #: 162 total cpu time spent up to now is 160.4 secs Computing kpt #: 163 total cpu time spent up to now is 161.4 secs Computing kpt #: 164 total cpu time spent up to now is 162.3 secs Computing kpt #: 165 total cpu time spent up to now is 163.1 secs Computing kpt #: 166 total cpu time spent up to now is 164.0 secs Computing kpt #: 167 total cpu time spent up to now is 165.0 secs Computing kpt #: 168 total cpu time spent up to now is 165.9 secs Computing kpt #: 169 total cpu time spent up to now is 167.0 secs Computing kpt #: 170 total cpu time spent up to now is 167.8 secs Computing kpt #: 171 total cpu time spent up to now is 168.9 secs Computing kpt #: 172 total cpu time spent up to now is 169.7 secs Computing kpt #: 173 total cpu time spent up to now is 170.7 secs Computing kpt #: 174 total cpu time spent up to now is 171.7 secs Computing kpt #: 175 total cpu time spent up to now is 172.6 secs Computing kpt #: 176 total cpu time spent up to now is 173.5 secs Computing kpt #: 177 total cpu time spent up to now is 174.3 secs Computing kpt #: 178 total cpu time spent up to now is 175.3 secs Computing kpt #: 179 total cpu time spent up to now is 176.1 secs Computing kpt #: 180 total cpu time spent up to now is 177.0 secs Computing kpt #: 181 total cpu time spent up to now is 177.9 secs Computing kpt #: 182 total cpu time spent up to now is 179.0 secs Computing kpt #: 183 total cpu time spent up to now is 179.9 secs Computing kpt #: 184 total cpu time spent up to now is 180.9 secs Computing kpt #: 185 total cpu time spent up to now is 182.0 secs Computing kpt #: 186 total cpu time spent up to now is 183.0 secs Computing kpt #: 187 total cpu time spent up to now is 184.1 secs Computing kpt #: 188 total cpu time spent up to now is 185.3 secs Computing kpt #: 189 total cpu time spent up to now is 186.4 secs Computing kpt #: 190 total cpu time spent up to now is 187.5 secs Computing kpt #: 191 total cpu time spent up to now is 188.6 secs Computing kpt #: 192 total cpu time spent up to now is 189.6 secs Computing kpt #: 193 total cpu time spent up to now is 190.7 secs Computing kpt #: 194 total cpu time spent up to now is 191.8 secs Computing kpt #: 195 total cpu time spent up to now is 193.0 secs Computing kpt #: 196 total cpu time spent up to now is 193.9 secs Computing kpt #: 197 total cpu time spent up to now is 194.8 secs Computing kpt #: 198 total cpu time spent up to now is 195.7 secs Computing kpt #: 199 total cpu time spent up to now is 196.7 secs Computing kpt #: 200 total cpu time spent up to now is 197.8 secs Computing kpt #: 201 total cpu time spent up to now is 198.8 secs Computing kpt #: 202 total cpu time spent up to now is 199.9 secs Computing kpt #: 203 total cpu time spent up to now is 200.9 secs Computing kpt #: 204 total cpu time spent up to now is 202.0 secs Computing kpt #: 205 total cpu time spent up to now is 203.1 secs Computing kpt #: 206 total cpu time spent up to now is 204.3 secs Computing kpt #: 207 total cpu time spent up to now is 205.7 secs Computing kpt #: 208 total cpu time spent up to now is 207.3 secs Computing kpt #: 209 total cpu time spent up to now is 208.8 secs Computing kpt #: 210 total cpu time spent up to now is 210.9 secs Computing kpt #: 211 total cpu time spent up to now is 212.9 secs Computing kpt #: 212 total cpu time spent up to now is 214.8 secs Computing kpt #: 213 total cpu time spent up to now is 217.0 secs Computing kpt #: 214 total cpu time spent up to now is 219.2 secs Computing kpt #: 215 total cpu time spent up to now is 221.4 secs Computing kpt #: 216 total cpu time spent up to now is 222.3 secs Computing kpt #: 217 total cpu time spent up to now is 223.3 secs Computing kpt #: 218 total cpu time spent up to now is 224.4 secs Computing kpt #: 219 total cpu time spent up to now is 225.5 secs Computing kpt #: 220 total cpu time spent up to now is 226.5 secs Computing kpt #: 221 total cpu time spent up to now is 227.5 secs Computing kpt #: 222 total cpu time spent up to now is 228.6 secs Computing kpt #: 223 total cpu time spent up to now is 229.6 secs Computing kpt #: 224 total cpu time spent up to now is 230.6 secs Computing kpt #: 225 total cpu time spent up to now is 231.6 secs Computing kpt #: 226 total cpu time spent up to now is 232.6 secs Computing kpt #: 227 total cpu time spent up to now is 233.4 secs Computing kpt #: 228 total cpu time spent up to now is 234.4 secs Computing kpt #: 229 total cpu time spent up to now is 235.3 secs Computing kpt #: 230 total cpu time spent up to now is 236.2 secs Computing kpt #: 231 total cpu time spent up to now is 237.0 secs Computing kpt #: 232 total cpu time spent up to now is 238.0 secs Computing kpt #: 233 total cpu time spent up to now is 238.9 secs Computing kpt #: 234 total cpu time spent up to now is 239.8 secs Computing kpt #: 235 total cpu time spent up to now is 240.7 secs Computing kpt #: 236 total cpu time spent up to now is 241.6 secs Computing kpt #: 237 total cpu time spent up to now is 242.5 secs Computing kpt #: 238 total cpu time spent up to now is 243.5 secs Computing kpt #: 239 total cpu time spent up to now is 244.5 secs Computing kpt #: 240 total cpu time spent up to now is 245.5 secs Computing kpt #: 241 total cpu time spent up to now is 246.6 secs Computing kpt #: 242 total cpu time spent up to now is 247.5 secs Computing kpt #: 243 total cpu time spent up to now is 248.4 secs Computing kpt #: 244 total cpu time spent up to now is 249.4 secs Computing kpt #: 245 total cpu time spent up to now is 250.4 secs ethr = 3.33E-08, avg # of iterations = 28.8 total cpu time spent up to now is 250.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 11427 PWs) bands (ev): -15.6183 -15.6183 -11.3748 -11.3748 -10.7335 -10.7335 -7.9437 -7.9437 -4.3787 -4.3787 -2.9604 -2.9604 -2.9403 -2.9403 -1.4598 -1.4598 0.7055 0.7055 0.7801 0.7801 0.9794 0.9794 1.2142 1.2142 1.6120 1.6120 2.0740 2.0740 2.4619 2.4619 5.9534 5.9534 8.2076 8.2076 8.4601 8.4601 8.4743 8.4743 k = 0.0156-0.0055-0.0043 ( 11446 PWs) bands (ev): -15.6183 -15.6183 -11.3746 -11.3746 -10.7336 -10.7336 -7.9440 -7.9440 -4.3787 -4.3787 -2.9604 -2.9604 -2.9403 -2.9403 -1.4599 -1.4599 0.7057 0.7057 0.7800 0.7800 0.9795 0.9795 1.2151 1.2151 1.6112 1.6112 2.0742 2.0742 2.4624 2.4624 5.9523 5.9523 8.2118 8.2118 8.4627 8.4627 8.4768 8.4768 k = 0.0312-0.0110-0.0085 ( 11458 PWs) bands (ev): -15.6182 -15.6182 -11.3742 -11.3742 -10.7341 -10.7341 -7.9447 -7.9447 -4.3787 -4.3787 -2.9604 -2.9604 -2.9406 -2.9406 -1.4602 -1.4602 0.7060 0.7060 0.7797 0.7797 0.9800 0.9800 1.2177 1.2177 1.6088 1.6088 2.0747 2.0747 2.4641 2.4641 5.9489 5.9489 8.2243 8.2243 8.4704 8.4704 8.4844 8.4844 k = 0.0469-0.0164-0.0128 ( 11457 PWs) bands (ev): -15.6181 -15.6181 -11.3734 -11.3734 -10.7349 -10.7349 -7.9460 -7.9460 -4.3787 -4.3787 -2.9603 -2.9603 -2.9409 -2.9409 -1.4608 -1.4608 0.7063 0.7063 0.7793 0.7793 0.9812 0.9812 1.2218 1.2218 1.6047 1.6047 2.0756 2.0756 2.4670 2.4670 5.9435 5.9435 8.2451 8.2451 8.4832 8.4832 8.4970 8.4970 k = 0.0625-0.0219-0.0170 ( 11465 PWs) bands (ev): -15.6179 -15.6179 -11.3724 -11.3724 -10.7360 -10.7360 -7.9478 -7.9478 -4.3787 -4.3787 -2.9602 -2.9602 -2.9414 -2.9414 -1.4616 -1.4616 0.7061 0.7061 0.7789 0.7789 0.9834 0.9834 1.2272 1.2272 1.5992 1.5992 2.0766 2.0766 2.4714 2.4714 5.9359 5.9359 8.2738 8.2738 8.5010 8.5010 8.5145 8.5145 k = 0.0781-0.0274-0.0213 ( 11465 PWs) bands (ev): -15.6176 -15.6176 -11.3711 -11.3711 -10.7374 -10.7374 -7.9500 -7.9500 -4.3787 -4.3787 -2.9600 -2.9600 -2.9420 -2.9420 -1.4626 -1.4626 0.7049 0.7049 0.7786 0.7786 0.9872 0.9872 1.2337 1.2337 1.5923 1.5923 2.0776 2.0776 2.4774 2.4774 5.9265 5.9265 8.3102 8.3102 8.5238 8.5238 8.5370 8.5370 k = 0.0938-0.0329-0.0255 ( 11466 PWs) bands (ev): -15.6173 -15.6173 -11.3694 -11.3694 -10.7392 -10.7392 -7.9527 -7.9527 -4.3787 -4.3787 -2.9598 -2.9598 -2.9427 -2.9427 -1.4638 -1.4638 0.7019 0.7019 0.7791 0.7791 0.9930 0.9930 1.2409 1.2409 1.5840 1.5840 2.0784 2.0784 2.4854 2.4854 5.9153 5.9153 8.3538 8.3538 8.5516 8.5516 8.5644 8.5644 k = 0.1094-0.0384-0.0298 ( 11474 PWs) bands (ev): -15.6169 -15.6169 -11.3676 -11.3676 -10.7412 -10.7412 -7.9559 -7.9559 -4.3787 -4.3787 -2.9596 -2.9596 -2.9434 -2.9434 -1.4652 -1.4652 0.6963 0.6963 0.7808 0.7808 1.0010 1.0010 1.2487 1.2487 1.5747 1.5747 2.0787 2.0787 2.4955 2.4955 5.9026 5.9026 8.4042 8.4042 8.5841 8.5841 8.5966 8.5966 k = 0.1250-0.0438-0.0340 ( 11486 PWs) bands (ev): -15.6165 -15.6165 -11.3654 -11.3654 -10.7435 -10.7435 -7.9594 -7.9594 -4.3787 -4.3787 -2.9593 -2.9593 -2.9442 -2.9442 -1.4668 -1.4668 0.6876 0.6876 0.7842 0.7842 1.0113 1.0113 1.2570 1.2570 1.5645 1.5645 2.0782 2.0782 2.5080 2.5080 5.8885 5.8885 8.4609 8.4609 8.6215 8.6215 8.6334 8.6334 k = 0.1406-0.0493-0.0383 ( 11502 PWs) bands (ev): -15.6160 -15.6160 -11.3631 -11.3631 -10.7460 -10.7460 -7.9633 -7.9633 -4.3786 -4.3786 -2.9591 -2.9591 -2.9450 -2.9450 -1.4686 -1.4686 0.6756 0.6756 0.7893 0.7893 1.0239 1.0239 1.2656 1.2656 1.5537 1.5537 2.0768 2.0768 2.5230 2.5230 5.8732 5.8732 8.5232 8.5232 8.6636 8.6636 8.6747 8.6747 k = 0.1562-0.0548-0.0425 ( 11507 PWs) bands (ev): -15.6155 -15.6155 -11.3604 -11.3604 -10.7489 -10.7489 -7.9675 -7.9675 -4.3786 -4.3786 -2.9589 -2.9589 -2.9456 -2.9456 -1.4706 -1.4706 0.6606 0.6606 0.7960 0.7960 1.0386 1.0386 1.2744 1.2744 1.5425 1.5425 2.0742 2.0742 2.5406 2.5406 5.8569 5.8569 8.5907 8.5907 8.7104 8.7104 8.7203 8.7203 k = 0.1719-0.0603-0.0468 ( 11507 PWs) bands (ev): -15.6150 -15.6150 -11.3576 -11.3576 -10.7519 -10.7519 -7.9720 -7.9720 -4.3785 -4.3785 -2.9588 -2.9588 -2.9461 -2.9461 -1.4727 -1.4727 0.6428 0.6428 0.8040 0.8040 1.0551 1.0551 1.2834 1.2834 1.5311 1.5311 2.0704 2.0704 2.5608 2.5608 5.8398 5.8398 8.6625 8.6625 8.7618 8.7618 8.7702 8.7702 k = 0.1875-0.0658-0.0510 ( 11511 PWs) bands (ev): -15.6144 -15.6144 -11.3546 -11.3546 -10.7551 -10.7551 -7.9767 -7.9767 -4.3784 -4.3784 -2.9589 -2.9589 -2.9464 -2.9464 -1.4750 -1.4750 0.6227 0.6227 0.8133 0.8133 1.0732 1.0732 1.2926 1.2926 1.5199 1.5199 2.0652 2.0652 2.5834 2.5834 5.8222 5.8222 8.7378 8.7378 8.8180 8.8180 8.8242 8.8242 k = 0.2031-0.0713-0.0553 ( 11508 PWs) bands (ev): -15.6138 -15.6138 -11.3514 -11.3514 -10.7586 -10.7586 -7.9816 -7.9816 -4.3783 -4.3783 -2.9592 -2.9592 -2.9463 -2.9463 -1.4774 -1.4774 0.6004 0.6004 0.8234 0.8234 1.0927 1.0927 1.3020 1.3020 1.5090 1.5090 2.0589 2.0589 2.6081 2.6081 5.8042 5.8042 8.8154 8.8154 8.8783 8.8783 8.8832 8.8832 k = 0.2188-0.0767-0.0595 ( 11512 PWs) bands (ev): -15.6132 -15.6132 -11.3481 -11.3481 -10.7622 -10.7622 -7.9867 -7.9867 -4.3781 -4.3781 -2.9597 -2.9597 -2.9458 -2.9458 -1.4799 -1.4799 0.5765 0.5765 0.8344 0.8344 1.1131 1.1131 1.3116 1.3116 1.4986 1.4986 2.0513 2.0513 2.6346 2.6346 5.7859 5.7859 8.8934 8.8934 8.9408 8.9408 8.9497 8.9497 k = 0.2344-0.0822-0.0638 ( 11508 PWs) bands (ev): -15.6126 -15.6126 -11.3446 -11.3446 -10.7659 -10.7659 -7.9918 -7.9918 -4.3779 -4.3779 -2.9605 -2.9605 -2.9449 -2.9449 -1.4824 -1.4824 0.5512 0.5512 0.8460 0.8460 1.1343 1.1343 1.3213 1.3213 1.4890 1.4890 2.0428 2.0428 2.6624 2.6624 5.7677 5.7677 8.9699 8.9699 9.0061 9.0061 9.0243 9.0243 k = 0.2500-0.0877-0.0680 ( 11516 PWs) bands (ev): -15.6120 -15.6120 -11.3410 -11.3410 -10.7697 -10.7697 -7.9970 -7.9970 -4.3777 -4.3777 -2.9615 -2.9615 -2.9436 -2.9436 -1.4851 -1.4851 0.5249 0.5249 0.8580 0.8580 1.1559 1.1559 1.3309 1.3309 1.4804 1.4804 2.0334 2.0334 2.6912 2.6912 5.7496 5.7496 9.0439 9.0439 9.0751 9.0751 9.1057 9.1057 k = 0.2656-0.0932-0.0723 ( 11521 PWs) bands (ev): -15.6114 -15.6114 -11.3374 -11.3374 -10.7736 -10.7736 -8.0022 -8.0022 -4.3775 -4.3775 -2.9626 -2.9626 -2.9421 -2.9421 -1.4877 -1.4877 0.4978 0.4978 0.8705 0.8705 1.1777 1.1777 1.3404 1.3404 1.4731 1.4731 2.0234 2.0234 2.7206 2.7206 5.7318 5.7318 9.1160 9.1160 9.1481 9.1481 9.1916 9.1916 k = 0.2812-0.0987-0.0765 ( 11510 PWs) bands (ev): -15.6108 -15.6108 -11.3337 -11.3337 -10.7776 -10.7776 -8.0073 -8.0073 -4.3772 -4.3772 -2.9638 -2.9638 -2.9404 -2.9404 -1.4904 -1.4904 0.4703 0.4703 0.8831 0.8831 1.1995 1.1995 1.3492 1.3492 1.4672 1.4672 2.0129 2.0129 2.7500 2.7500 5.7145 5.7145 9.1871 9.1871 9.2250 9.2250 9.2801 9.2801 k = 0.2969-0.1041-0.0808 ( 11503 PWs) bands (ev): -15.6102 -15.6102 -11.3301 -11.3301 -10.7815 -10.7815 -8.0124 -8.0124 -4.3770 -4.3770 -2.9650 -2.9650 -2.9385 -2.9385 -1.4931 -1.4931 0.4428 0.4428 0.8959 0.8959 1.2209 1.2209 1.3570 1.3570 1.4633 1.4633 2.0021 2.0021 2.7790 2.7790 5.6978 5.6978 9.2578 9.2578 9.3051 9.3051 9.3694 9.3694 k = 0.3125-0.1096-0.0850 ( 11504 PWs) bands (ev): -15.6096 -15.6096 -11.3265 -11.3265 -10.7854 -10.7854 -8.0172 -8.0172 -4.3767 -4.3767 -2.9663 -2.9663 -2.9364 -2.9364 -1.4957 -1.4957 0.4156 0.4156 0.9086 0.9086 1.2417 1.2417 1.3632 1.3632 1.4617 1.4617 1.9912 1.9912 2.8074 2.8074 5.6820 5.6820 9.3279 9.3279 9.3877 9.3877 9.4583 9.4583 k = 0.3281-0.1151-0.0893 ( 11494 PWs) bands (ev): -15.6090 -15.6090 -11.3230 -11.3230 -10.7892 -10.7892 -8.0219 -8.0219 -4.3764 -4.3764 -2.9675 -2.9675 -2.9343 -2.9343 -1.4983 -1.4983 0.3891 0.3891 0.9212 0.9212 1.2617 1.2617 1.3675 1.3675 1.4626 1.4626 1.9804 1.9804 2.8346 2.8346 5.6670 5.6670 9.3972 9.3972 9.4723 9.4723 9.5454 9.5454 k = 0.3438-0.1206-0.0935 ( 11502 PWs) bands (ev): -15.6085 -15.6085 -11.3195 -11.3195 -10.7928 -10.7928 -8.0263 -8.0263 -4.3761 -4.3761 -2.9686 -2.9686 -2.9322 -2.9322 -1.5008 -1.5008 0.3637 0.3637 0.9335 0.9335 1.2808 1.2808 1.3695 1.3695 1.4662 1.4662 1.9699 1.9699 2.8604 2.8604 5.6530 5.6530 9.4648 9.4648 9.5579 9.5579 9.6287 9.6287 k = 0.3594-0.1261-0.0978 ( 11506 PWs) bands (ev): -15.6080 -15.6080 -11.3163 -11.3163 -10.7963 -10.7963 -8.0305 -8.0305 -4.3758 -4.3758 -2.9697 -2.9697 -2.9300 -2.9300 -1.5031 -1.5031 0.3395 0.3395 0.9454 0.9454 1.2987 1.2987 1.3698 1.3698 1.4718 1.4718 1.9598 1.9598 2.8845 2.8845 5.6402 5.6402 9.5301 9.5301 9.6433 9.6433 9.7059 9.7059 k = 0.3750-0.1315-0.1020 ( 11508 PWs) bands (ev): -15.6075 -15.6075 -11.3133 -11.3133 -10.7996 -10.7996 -8.0343 -8.0343 -4.3755 -4.3755 -2.9707 -2.9707 -2.9279 -2.9279 -1.5053 -1.5053 0.3170 0.3170 0.9566 0.9566 1.3151 1.3151 1.3686 1.3686 1.4788 1.4788 1.9503 1.9503 2.9066 2.9066 5.6286 5.6286 9.5919 9.5919 9.7258 9.7258 9.7744 9.7744 k = 0.3906-0.1370-0.1063 ( 11510 PWs) bands (ev): -15.6071 -15.6071 -11.3105 -11.3105 -10.8026 -10.8026 -8.0377 -8.0377 -4.3753 -4.3753 -2.9716 -2.9716 -2.9260 -2.9260 -1.5073 -1.5073 0.2965 0.2965 0.9671 0.9671 1.3299 1.3299 1.3667 1.3667 1.4865 1.4865 1.9415 1.9415 2.9265 2.9265 5.6183 5.6183 9.6493 9.6493 9.7965 9.7965 9.8374 9.8374 k = 0.4062-0.1425-0.1105 ( 11503 PWs) bands (ev): -15.6067 -15.6067 -11.3079 -11.3079 -10.8053 -10.8053 -8.0408 -8.0408 -4.3750 -4.3750 -2.9724 -2.9724 -2.9241 -2.9241 -1.5091 -1.5091 0.2781 0.2781 0.9767 0.9767 1.3427 1.3427 1.3649 1.3649 1.4942 1.4942 1.9336 1.9336 2.9440 2.9440 5.6092 5.6092 9.7008 9.7008 9.8401 9.8401 9.9074 9.9074 k = 0.4219-0.1480-0.1148 ( 11507 PWs) bands (ev): -15.6064 -15.6064 -11.3057 -11.3057 -10.8077 -10.8077 -8.0434 -8.0434 -4.3748 -4.3748 -2.9731 -2.9731 -2.9225 -2.9225 -1.5106 -1.5106 0.2622 0.2622 0.9851 0.9851 1.3518 1.3518 1.3647 1.3647 1.5015 1.5015 1.9267 1.9267 2.9591 2.9591 5.6016 5.6016 9.7455 9.7455 9.8636 9.8636 9.9787 9.9787 k = 0.4375-0.1535-0.1190 ( 11507 PWs) bands (ev): -15.6061 -15.6061 -11.3039 -11.3039 -10.8097 -10.8097 -8.0456 -8.0456 -4.3746 -4.3746 -2.9737 -2.9737 -2.9211 -2.9211 -1.5119 -1.5119 0.2489 0.2489 0.9923 0.9923 1.3545 1.3545 1.3691 1.3691 1.5079 1.5079 1.9209 1.9209 2.9715 2.9715 5.5953 5.5953 9.7822 9.7822 9.8775 9.8775 10.0435 10.0435 k = 0.4531-0.1589-0.1233 ( 11505 PWs) bands (ev): -15.6059 -15.6059 -11.3024 -11.3024 -10.8112 -10.8112 -8.0473 -8.0473 -4.3745 -4.3745 -2.9741 -2.9741 -2.9200 -2.9200 -1.5130 -1.5130 0.2384 0.2384 0.9980 0.9980 1.3538 1.3538 1.3754 1.3754 1.5132 1.5132 1.9162 1.9162 2.9812 2.9812 5.5903 5.5903 9.8102 9.8102 9.8868 9.8868 10.0978 10.0978 k = 0.4688-0.1644-0.1275 ( 11500 PWs) bands (ev): -15.6058 -15.6058 -11.3013 -11.3013 -10.8124 -10.8124 -8.0486 -8.0486 -4.3744 -4.3744 -2.9744 -2.9744 -2.9192 -2.9192 -1.5137 -1.5137 0.2307 0.2307 1.0023 1.0023 1.3526 1.3526 1.3805 1.3805 1.5171 1.5171 1.9128 1.9128 2.9882 2.9882 5.5868 5.5868 9.8293 9.8293 9.8935 9.8935 10.1386 10.1386 k = 0.4844-0.1699-0.1318 ( 11499 PWs) bands (ev): -15.6057 -15.6057 -11.3007 -11.3007 -10.8131 -10.8131 -8.0493 -8.0493 -4.3743 -4.3743 -2.9746 -2.9746 -2.9187 -2.9187 -1.5142 -1.5142 0.2261 0.2261 1.0049 1.0049 1.3517 1.3517 1.3837 1.3837 1.5195 1.5195 1.9108 1.9108 2.9923 2.9923 5.5847 5.5847 9.8402 9.8402 9.8980 9.8980 10.1640 10.1640 k = 0.5000-0.1754-0.1360 ( 11482 PWs) bands (ev): -15.6057 -15.6057 -11.3005 -11.3005 -10.8133 -10.8133 -8.0496 -8.0496 -4.3743 -4.3743 -2.9747 -2.9747 -2.9185 -2.9185 -1.5143 -1.5143 0.2246 0.2246 1.0057 1.0057 1.3514 1.3514 1.3848 1.3848 1.5203 1.5203 1.9101 1.9101 2.9937 2.9937 5.5840 5.5840 9.8436 9.8436 9.8996 9.8996 10.1726 10.1726 k = 0.5000-0.1754-0.1360 ( 11482 PWs) bands (ev): -15.6057 -15.6057 -11.3005 -11.3005 -10.8133 -10.8133 -8.0496 -8.0496 -4.3743 -4.3743 -2.9747 -2.9747 -2.9185 -2.9185 -1.5143 -1.5143 0.2246 0.2246 1.0057 1.0057 1.3514 1.3514 1.3848 1.3848 1.5203 1.5203 1.9101 1.9101 2.9937 2.9937 5.5840 5.5840 9.8436 9.8436 9.8996 9.8996 10.1726 10.1726 k = 0.5000-0.1648-0.1497 ( 11492 PWs) bands (ev): -15.6056 -15.6056 -11.3002 -11.3002 -10.8135 -10.8135 -8.0498 -8.0498 -4.3743 -4.3743 -2.9747 -2.9747 -2.9187 -2.9187 -1.5141 -1.5141 0.2234 0.2234 1.0074 1.0074 1.3428 1.3428 1.3903 1.3903 1.5232 1.5232 1.9117 1.9117 2.9939 2.9939 5.5840 5.5840 9.8403 9.8403 9.8972 9.8972 10.1723 10.1723 k = 0.5000-0.1541-0.1634 ( 11496 PWs) bands (ev): -15.6056 -15.6056 -11.2996 -11.2996 -10.8141 -10.8141 -8.0506 -8.0506 -4.3745 -4.3745 -2.9748 -2.9748 -2.9195 -2.9195 -1.5132 -1.5132 0.2199 0.2199 1.0122 1.0122 1.3249 1.3249 1.3992 1.3992 1.5317 1.5317 1.9166 1.9166 2.9945 2.9945 5.5839 5.5839 9.8302 9.8302 9.8901 9.8901 10.1704 10.1704 k = 0.5000-0.1435-0.1771 ( 11492 PWs) bands (ev): -15.6055 -15.6055 -11.2984 -11.2984 -10.8150 -10.8150 -8.0518 -8.0518 -4.3747 -4.3747 -2.9750 -2.9750 -2.9206 -2.9206 -1.5119 -1.5119 0.2143 0.2143 1.0201 1.0201 1.3038 1.3038 1.4065 1.4065 1.5447 1.5447 1.9245 1.9245 2.9954 2.9954 5.5838 5.5838 9.8134 9.8134 9.8783 9.8783 10.1455 10.1455 k = 0.5000-0.1329-0.1908 ( 11496 PWs) bands (ev): -15.6054 -15.6054 -11.2968 -11.2968 -10.8163 -10.8163 -8.0535 -8.0535 -4.3751 -4.3751 -2.9753 -2.9753 -2.9222 -2.9222 -1.5100 -1.5100 0.2070 0.2070 1.0304 1.0304 1.2814 1.2814 1.4116 1.4116 1.5608 1.5608 1.9356 1.9356 2.9967 2.9967 5.5837 5.5837 9.7903 9.7903 9.8617 9.8617 10.0542 10.0542 k = 0.5000-0.1223-0.2045 ( 11498 PWs) bands (ev): -15.6053 -15.6053 -11.2948 -11.2948 -10.8180 -10.8180 -8.0557 -8.0557 -4.3755 -4.3755 -2.9757 -2.9757 -2.9242 -2.9242 -1.5077 -1.5077 0.1982 0.1982 1.0427 1.0427 1.2586 1.2586 1.4151 1.4151 1.5788 1.5788 1.9497 1.9497 2.9984 2.9984 5.5835 5.5835 9.7614 9.7614 9.8394 9.8394 9.9571 9.9571 k = 0.5000-0.1116-0.2182 ( 11508 PWs) bands (ev): -15.6051 -15.6051 -11.2923 -11.2923 -10.8201 -10.8201 -8.0584 -8.0584 -4.3761 -4.3761 -2.9763 -2.9763 -2.9265 -2.9265 -1.5048 -1.5048 0.1884 0.1884 1.0563 1.0563 1.2361 1.2361 1.4175 1.4175 1.5976 1.5976 1.9667 1.9667 3.0005 3.0005 5.5832 5.5832 9.7266 9.7266 9.8089 9.8089 9.8676 9.8676 k = 0.5000-0.1010-0.2319 ( 11504 PWs) bands (ev): -15.6049 -15.6049 -11.2894 -11.2894 -10.8224 -10.8224 -8.0615 -8.0615 -4.3767 -4.3767 -2.9771 -2.9771 -2.9291 -2.9291 -1.5015 -1.5015 0.1781 0.1781 1.0699 1.0699 1.2148 1.2148 1.4193 1.4193 1.6164 1.6164 1.9863 1.9863 3.0030 3.0030 5.5830 5.5830 9.6839 9.6839 9.7598 9.7598 9.8008 9.8008 k = 0.5000-0.0904-0.2457 ( 11510 PWs) bands (ev): -15.6047 -15.6047 -11.2860 -11.2860 -10.8251 -10.8251 -8.0651 -8.0651 -4.3775 -4.3775 -2.9782 -2.9782 -2.9319 -2.9319 -1.4978 -1.4978 0.1676 0.1676 1.0819 1.0819 1.1961 1.1961 1.4208 1.4208 1.6346 1.6346 2.0085 2.0085 3.0060 3.0060 5.5828 5.5828 9.6273 9.6273 9.7004 9.7004 9.7570 9.7570 k = 0.5000-0.0797-0.2594 ( 11518 PWs) bands (ev): -15.6044 -15.6044 -11.2823 -11.2823 -10.8281 -10.8281 -8.0691 -8.0691 -4.3783 -4.3783 -2.9796 -2.9796 -2.9347 -2.9347 -1.4937 -1.4937 0.1574 0.1574 1.0890 1.0890 1.1829 1.1829 1.4223 1.4223 1.6518 1.6518 2.0331 2.0331 3.0093 3.0093 5.5825 5.5825 9.5576 9.5576 9.6529 9.6529 9.7160 9.7160 k = 0.5000-0.0691-0.2731 ( 11514 PWs) bands (ev): -15.6041 -15.6041 -11.2782 -11.2782 -10.8313 -10.8313 -8.0735 -8.0735 -4.3793 -4.3793 -2.9813 -2.9813 -2.9376 -2.9376 -1.4892 -1.4892 0.1478 0.1478 1.0871 1.0871 1.1789 1.1789 1.4238 1.4238 1.6677 1.6677 2.0597 2.0597 3.0131 3.0131 5.5824 5.5824 9.4852 9.4852 9.6129 9.6129 9.6744 9.6744 k = 0.5000-0.0585-0.2868 ( 11522 PWs) bands (ev): -15.6039 -15.6039 -11.2737 -11.2737 -10.8348 -10.8348 -8.0784 -8.0784 -4.3803 -4.3803 -2.9835 -2.9835 -2.9404 -2.9404 -1.4844 -1.4844 0.1390 0.1390 1.0757 1.0757 1.1844 1.1844 1.4256 1.4256 1.6821 1.6821 2.0881 2.0881 3.0174 3.0174 5.5822 5.5822 9.4157 9.4157 9.5766 9.5766 9.6331 9.6331 k = 0.5000-0.0479-0.3005 ( 11528 PWs) bands (ev): -15.6036 -15.6036 -11.2688 -11.2688 -10.8385 -10.8385 -8.0836 -8.0836 -4.3814 -4.3814 -2.9861 -2.9861 -2.9430 -2.9430 -1.4793 -1.4793 0.1313 0.1313 1.0582 1.0582 1.1956 1.1956 1.4277 1.4277 1.6950 1.6950 2.1181 2.1181 3.0222 3.0222 5.5822 5.5822 9.3512 9.3512 9.5432 9.5432 9.5934 9.5934 k = 0.5000-0.0372-0.3142 ( 11516 PWs) bands (ev): -15.6032 -15.6032 -11.2636 -11.2636 -10.8424 -10.8424 -8.0892 -8.0892 -4.3826 -4.3826 -2.9891 -2.9891 -2.9456 -2.9456 -1.4740 -1.4740 0.1248 0.1248 1.0377 1.0377 1.2090 1.2090 1.4302 1.4302 1.7062 1.7062 2.1493 2.1493 3.0275 3.0275 5.5822 5.5822 9.2925 9.2925 9.5126 9.5126 9.5568 9.5568 k = 0.5000-0.0266-0.3279 ( 11516 PWs) bands (ev): -15.6029 -15.6029 -11.2581 -11.2581 -10.8465 -10.8465 -8.0951 -8.0951 -4.3839 -4.3839 -2.9924 -2.9924 -2.9479 -2.9479 -1.4685 -1.4685 0.1198 0.1198 1.0156 1.0156 1.2231 1.2231 1.4329 1.4329 1.7157 1.7157 2.1816 2.1816 3.0333 3.0333 5.5824 5.5824 9.2401 9.2401 9.4850 9.4850 9.5242 9.5242 k = 0.5000-0.0160-0.3416 ( 11510 PWs) bands (ev): -15.6026 -15.6026 -11.2523 -11.2523 -10.8508 -10.8508 -8.1014 -8.1014 -4.3852 -4.3852 -2.9961 -2.9961 -2.9502 -2.9502 -1.4628 -1.4628 0.1161 0.1161 0.9925 0.9925 1.2369 1.2369 1.4361 1.4361 1.7235 1.7235 2.2146 2.2146 3.0396 3.0396 5.5827 5.5827 9.1942 9.1942 9.4607 9.4607 9.4966 9.4966 k = 0.5000-0.0054-0.3553 ( 11516 PWs) bands (ev): -15.6023 -15.6023 -11.2462 -11.2462 -10.8551 -10.8551 -8.1080 -8.1080 -4.3866 -4.3866 -3.0000 -3.0000 -2.9524 -2.9524 -1.4569 -1.4569 0.1140 0.1140 0.9687 0.9687 1.2501 1.2501 1.4395 1.4395 1.7297 1.7297 2.2480 2.2480 3.0465 3.0465 5.5832 5.5832 9.1548 9.1548 9.4402 9.4402 9.4746 9.4746 k = 0.5000 0.0053-0.3690 ( 11514 PWs) bands (ev): -15.6019 -15.6019 -11.2399 -11.2399 -10.8596 -10.8596 -8.1148 -8.1148 -4.3880 -4.3880 -3.0041 -3.0041 -2.9545 -2.9545 -1.4508 -1.4508 0.1132 0.1132 0.9443 0.9443 1.2624 1.2624 1.4433 1.4433 1.7344 1.7344 2.2816 2.2816 3.0539 3.0539 5.5839 5.5839 9.1221 9.1221 9.4242 9.4242 9.4584 9.4584 k = 0.5000 0.0159-0.3827 ( 11526 PWs) bands (ev): -15.6016 -15.6016 -11.2334 -11.2334 -10.8641 -10.8641 -8.1219 -8.1219 -4.3895 -4.3895 -3.0081 -3.0081 -2.9565 -2.9565 -1.4447 -1.4447 0.1137 0.1137 0.9192 0.9192 1.2739 1.2739 1.4473 1.4473 1.7376 1.7376 2.3152 2.3152 3.0619 3.0619 5.5847 5.5847 9.0959 9.0959 9.4131 9.4131 9.4481 9.4481 k = 0.5000 0.0265-0.3964 ( 11514 PWs) bands (ev): -15.6013 -15.6013 -11.2266 -11.2266 -10.8686 -10.8686 -8.1292 -8.1292 -4.3909 -4.3909 -3.0122 -3.0122 -2.9586 -2.9586 -1.4384 -1.4384 0.1154 0.1154 0.8934 0.8934 1.2845 1.2845 1.4515 1.4515 1.7395 1.7395 2.3486 2.3486 3.0705 3.0705 5.5858 5.5858 9.0762 9.0762 9.4075 9.4075 9.4437 9.4437 k = 0.5000 0.0371-0.4101 ( 11522 PWs) bands (ev): -15.6010 -15.6010 -11.2197 -11.2197 -10.8732 -10.8732 -8.1368 -8.1368 -4.3924 -4.3924 -3.0161 -3.0161 -2.9608 -2.9608 -1.4321 -1.4321 0.1180 0.1180 0.8669 0.8669 1.2944 1.2944 1.4560 1.4560 1.7403 1.7403 2.3814 2.3814 3.0797 3.0797 5.5872 5.5872 9.0626 9.0626 9.4077 9.4077 9.4455 9.4455 k = 0.5000 0.0478-0.4238 ( 11524 PWs) bands (ev): -15.6007 -15.6007 -11.2126 -11.2126 -10.8778 -10.8778 -8.1444 -8.1444 -4.3939 -4.3939 -3.0198 -3.0198 -2.9630 -2.9630 -1.4257 -1.4257 0.1214 0.1214 0.8394 0.8394 1.3037 1.3037 1.4606 1.4606 1.7401 1.7401 2.4136 2.4136 3.0895 3.0895 5.5887 5.5887 9.0551 9.0551 9.4138 9.4138 9.4534 9.4534 k = 0.5000 0.0584-0.4375 ( 11534 PWs) bands (ev): -15.6004 -15.6004 -11.2055 -11.2055 -10.8823 -10.8823 -8.1522 -8.1522 -4.3953 -4.3953 -3.0233 -3.0233 -2.9652 -2.9652 -1.4192 -1.4192 0.1253 0.1253 0.8111 0.8111 1.3125 1.3125 1.4654 1.4654 1.7391 1.7391 2.4448 2.4448 3.0998 3.0998 5.5905 5.5905 9.0533 9.0533 9.4261 9.4261 9.4676 9.4676 k = 0.5000 0.0690-0.4512 ( 11526 PWs) bands (ev): -15.6001 -15.6001 -11.1982 -11.1982 -10.8868 -10.8868 -8.1601 -8.1601 -4.3967 -4.3967 -3.0265 -3.0265 -2.9675 -2.9675 -1.4127 -1.4127 0.1293 0.1293 0.7818 0.7818 1.3212 1.3212 1.4703 1.4703 1.7375 1.7375 2.4751 2.4751 3.1106 3.1106 5.5924 5.5924 9.0571 9.0571 9.4443 9.4443 9.4880 9.4880 k = 0.5000 0.0797-0.4649 ( 11522 PWs) bands (ev): -15.5999 -15.5999 -11.1909 -11.1909 -10.8911 -10.8911 -8.1681 -8.1681 -4.3980 -4.3980 -3.0293 -3.0293 -2.9698 -2.9698 -1.4061 -1.4061 0.1332 0.1332 0.7516 0.7516 1.3300 1.3300 1.4754 1.4754 1.7356 1.7356 2.5041 2.5041 3.1219 3.1219 5.5946 5.5946 9.0662 9.0662 9.4684 9.4684 9.5148 9.5148 k = 0.5000 0.0903-0.4786 ( 11514 PWs) bands (ev): -15.5997 -15.5997 -11.1835 -11.1835 -10.8954 -10.8954 -8.1761 -8.1761 -4.3993 -4.3993 -3.0318 -3.0318 -2.9722 -2.9722 -1.3995 -1.3995 0.1367 0.1367 0.7204 0.7204 1.3391 1.3391 1.4807 1.4807 1.7335 1.7335 2.5318 2.5318 3.1337 3.1337 5.5968 5.5968 9.0804 9.0804 9.4983 9.4983 9.5479 9.5479 k = 0.5000 0.1009-0.4923 ( 11510 PWs) bands (ev): -15.5994 -15.5994 -11.1762 -11.1762 -10.8996 -10.8996 -8.1842 -8.1842 -4.4005 -4.4005 -3.0338 -3.0338 -2.9746 -2.9746 -1.3930 -1.3930 0.1393 0.1393 0.6883 0.6883 1.3487 1.3487 1.4861 1.4861 1.7313 1.7313 2.5582 2.5582 3.1458 3.1458 5.5992 5.5992 9.0994 9.0994 9.5337 9.5337 9.5871 9.5871 k = 0.5000 0.1115-0.5060 ( 11510 PWs) bands (ev): -15.5992 -15.5992 -11.1689 -11.1689 -10.9037 -10.9037 -8.1922 -8.1922 -4.4016 -4.4016 -3.0355 -3.0355 -2.9770 -2.9770 -1.3864 -1.3864 0.1410 0.1410 0.6553 0.6553 1.3591 1.3591 1.4917 1.4917 1.7293 1.7293 2.5831 2.5831 3.1582 3.1582 5.6017 5.6017 9.1232 9.1232 9.5744 9.5744 9.6321 9.6321 k = 0.5000 0.1222-0.5197 ( 11504 PWs) bands (ev): -15.5991 -15.5991 -11.1616 -11.1616 -10.9076 -10.9076 -8.2001 -8.2001 -4.4026 -4.4026 -3.0367 -3.0367 -2.9793 -2.9793 -1.3800 -1.3800 0.1413 0.1413 0.6216 0.6216 1.3704 1.3704 1.4974 1.4974 1.7275 1.7275 2.6064 2.6064 3.1708 3.1708 5.6042 5.6042 9.1516 9.1516 9.6200 9.6200 9.6827 9.6827 k = 0.5000 0.1328-0.5334 ( 11504 PWs) bands (ev): -15.5989 -15.5989 -11.1544 -11.1544 -10.9114 -10.9114 -8.2079 -8.2079 -4.4036 -4.4036 -3.0374 -3.0374 -2.9816 -2.9816 -1.3735 -1.3735 0.1400 0.1400 0.5874 0.5874 1.3829 1.3829 1.5033 1.5033 1.7262 1.7262 2.6283 2.6283 3.1835 3.1835 5.6067 5.6067 9.1843 9.1843 9.6702 9.6702 9.7385 9.7385 k = 0.5000 0.1434-0.5471 ( 11496 PWs) bands (ev): -15.5988 -15.5988 -11.1474 -11.1474 -10.9150 -10.9150 -8.2157 -8.2157 -4.4044 -4.4044 -3.0377 -3.0377 -2.9838 -2.9838 -1.3672 -1.3672 0.1370 0.1370 0.5528 0.5528 1.3965 1.3965 1.5094 1.5094 1.7253 1.7253 2.6485 2.6485 3.1962 3.1962 5.6092 5.6092 9.2214 9.2214 9.7247 9.7247 9.7986 9.7986 k = 0.6992 0.2846 0.0029 ( 11496 PWs) bands (ev): -15.5988 -15.5988 -11.1474 -11.1474 -10.9150 -10.9150 -8.2157 -8.2157 -4.4044 -4.4044 -3.0377 -3.0377 -2.9838 -2.9838 -1.3672 -1.3672 0.1370 0.1370 0.5528 0.5528 1.3965 1.3965 1.5094 1.5094 1.7253 1.7253 2.6485 2.6485 3.1962 3.1962 5.6092 5.6092 9.2214 9.2214 9.7247 9.7247 9.7986 9.7986 k = 0.6892 0.2881 0.0165 ( 11492 PWs) bands (ev): -15.5987 -15.5987 -11.1405 -11.1405 -10.9184 -10.9184 -8.2232 -8.2232 -4.4051 -4.4051 -3.0377 -3.0377 -2.9858 -2.9858 -1.3610 -1.3610 0.1322 0.1322 0.5184 0.5184 1.4112 1.4112 1.5157 1.5157 1.7250 1.7250 2.6672 2.6672 3.2087 3.2087 5.6115 5.6115 9.2624 9.2624 9.7825 9.7825 9.8614 9.8614 k = 0.6792 0.2916 0.0301 ( 11474 PWs) bands (ev): -15.5986 -15.5986 -11.1338 -11.1338 -10.9216 -10.9216 -8.2305 -8.2305 -4.4058 -4.4058 -3.0372 -3.0372 -2.9878 -2.9878 -1.3550 -1.3550 0.1255 0.1255 0.4841 0.4841 1.4270 1.4270 1.5222 1.5222 1.7253 1.7253 2.6844 2.6844 3.2209 3.2209 5.6138 5.6138 9.3075 9.3075 9.8434 9.8434 9.9205 9.9205 k = 0.6693 0.2951 0.0437 ( 11478 PWs) bands (ev): -15.5985 -15.5985 -11.1273 -11.1273 -10.9247 -10.9247 -8.2376 -8.2376 -4.4063 -4.4063 -3.0363 -3.0363 -2.9896 -2.9896 -1.3492 -1.3492 0.1169 0.1169 0.4502 0.4502 1.4436 1.4436 1.5290 1.5290 1.7262 1.7262 2.7001 2.7001 3.2328 3.2328 5.6158 5.6158 9.3565 9.3565 9.9051 9.9051 9.9405 9.9405 k = 0.6593 0.2986 0.0573 ( 11472 PWs) bands (ev): -15.5984 -15.5984 -11.1211 -11.1211 -10.9276 -10.9276 -8.2445 -8.2445 -4.4067 -4.4067 -3.0352 -3.0352 -2.9912 -2.9912 -1.3435 -1.3435 0.1065 0.1065 0.4170 0.4170 1.4608 1.4608 1.5362 1.5362 1.7277 1.7277 2.7145 2.7145 3.2442 3.2442 5.6178 5.6178 9.4093 9.4093 9.9237 9.9237 9.9785 9.9785 k = 0.6494 0.3021 0.0709 ( 11470 PWs) bands (ev): -15.5984 -15.5984 -11.1151 -11.1151 -10.9303 -10.9303 -8.2511 -8.2511 -4.4071 -4.4071 -3.0337 -3.0337 -2.9927 -2.9927 -1.3381 -1.3381 0.0944 0.0944 0.3849 0.3849 1.4781 1.4781 1.5441 1.5441 1.7299 1.7299 2.7275 2.7275 3.2552 3.2552 5.6195 5.6195 9.4657 9.4657 9.9109 9.9109 10.0458 10.0458 k = 0.6394 0.3056 0.0845 ( 11482 PWs) bands (ev): -15.5984 -15.5984 -11.1093 -11.1093 -10.9328 -10.9328 -8.2575 -8.2575 -4.4073 -4.4073 -3.0320 -3.0320 -2.9940 -2.9940 -1.3329 -1.3329 0.0807 0.0807 0.3541 0.3541 1.4948 1.4948 1.5529 1.5529 1.7328 1.7328 2.7393 2.7393 3.2655 3.2655 5.6210 5.6210 9.5255 9.5255 9.8959 9.8959 10.1155 10.1155 k = 0.6295 0.3091 0.0981 ( 11484 PWs) bands (ev): -15.5984 -15.5984 -11.1038 -11.1038 -10.9351 -10.9351 -8.2635 -8.2635 -4.4075 -4.4075 -3.0301 -3.0301 -2.9951 -2.9951 -1.3280 -1.3280 0.0657 0.0657 0.3248 0.3248 1.5102 1.5102 1.5631 1.5631 1.7364 1.7364 2.7499 2.7499 3.2752 3.2752 5.6224 5.6224 9.5886 9.5886 9.8803 9.8803 10.1860 10.1860 k = 0.6195 0.3126 0.1117 ( 11484 PWs) bands (ev): -15.5984 -15.5984 -11.0987 -11.0987 -10.9372 -10.9372 -8.2691 -8.2691 -4.4076 -4.4076 -3.0281 -3.0281 -2.9959 -2.9959 -1.3234 -1.3234 0.0496 0.0496 0.2973 0.2973 1.5234 1.5234 1.5749 1.5749 1.7407 1.7407 2.7593 2.7593 3.2842 3.2842 5.6235 5.6235 9.6545 9.6545 9.8649 9.8649 10.2560 10.2560 k = 0.6095 0.3161 0.1253 ( 11476 PWs) bands (ev): -15.5984 -15.5984 -11.0939 -11.0939 -10.9392 -10.9392 -8.2744 -8.2744 -4.4077 -4.4077 -3.0260 -3.0260 -2.9966 -2.9966 -1.3191 -1.3191 0.0329 0.0329 0.2717 0.2717 1.5342 1.5342 1.5882 1.5882 1.7457 1.7457 2.7676 2.7676 3.2924 3.2924 5.6244 5.6244 9.7227 9.7227 9.8502 9.8502 10.3242 10.3242 k = 0.5996 0.3195 0.1389 ( 11484 PWs) bands (ev): -15.5984 -15.5984 -11.0894 -11.0894 -10.9410 -10.9410 -8.2793 -8.2793 -4.4077 -4.4077 -3.0240 -3.0240 -2.9970 -2.9970 -1.3151 -1.3151 0.0158 0.0158 0.2483 0.2483 1.5430 1.5430 1.6023 1.6023 1.7515 1.7515 2.7750 2.7750 3.2999 3.2999 5.6251 5.6251 9.7906 9.7906 9.8387 9.8387 10.3887 10.3887 k = 0.5896 0.3230 0.1525 ( 11486 PWs) bands (ev): -15.5984 -15.5984 -11.0853 -11.0853 -10.9425 -10.9425 -8.2838 -8.2838 -4.4076 -4.4076 -3.0220 -3.0220 -2.9972 -2.9972 -1.3115 -1.3115 -0.0012 -0.0012 0.2270 0.2270 1.5500 1.5500 1.6162 1.6162 1.7579 1.7579 2.7813 2.7813 3.3066 3.3066 5.6257 5.6257 9.8159 9.8159 9.8726 9.8726 10.4473 10.4473 k = 0.5797 0.3265 0.1661 ( 11488 PWs) bands (ev): -15.5984 -15.5984 -11.0816 -11.0816 -10.9440 -10.9440 -8.2879 -8.2879 -4.4076 -4.4076 -3.0203 -3.0203 -2.9971 -2.9971 -1.3083 -1.3083 -0.0177 -0.0177 0.2080 0.2080 1.5559 1.5559 1.6293 1.6293 1.7650 1.7650 2.7868 2.7868 3.3125 3.3125 5.6261 5.6261 9.8057 9.8057 9.9443 9.9443 10.4975 10.4975 k = 0.5697 0.3300 0.1797 ( 11486 PWs) bands (ev): -15.5984 -15.5984 -11.0783 -11.0783 -10.9452 -10.9452 -8.2915 -8.2915 -4.4075 -4.4075 -3.0187 -3.0187 -2.9968 -2.9968 -1.3054 -1.3054 -0.0333 -0.0333 0.1911 0.1911 1.5609 1.5609 1.6409 1.6409 1.7724 1.7724 2.7915 2.7915 3.3177 3.3177 5.6264 5.6264 9.7950 9.7950 10.0183 10.0183 10.5376 10.5376 k = 0.5597 0.3335 0.1933 ( 11480 PWs) bands (ev): -15.5984 -15.5984 -11.0755 -11.0755 -10.9463 -10.9463 -8.2947 -8.2947 -4.4074 -4.4074 -3.0174 -3.0174 -2.9964 -2.9964 -1.3029 -1.3029 -0.0477 -0.0477 0.1766 0.1766 1.5650 1.5650 1.6510 1.6510 1.7800 1.7800 2.7954 2.7954 3.3221 3.3221 5.6266 5.6266 9.7853 9.7853 10.0920 10.0920 10.5675 10.5675 k = 0.5498 0.3370 0.2069 ( 11466 PWs) bands (ev): -15.5985 -15.5985 -11.0730 -11.0730 -10.9472 -10.9472 -8.2974 -8.2974 -4.4073 -4.4073 -3.0163 -3.0163 -2.9958 -2.9958 -1.3008 -1.3008 -0.0605 -0.0605 0.1643 0.1643 1.5685 1.5685 1.6593 1.6593 1.7874 1.7874 2.7986 2.7986 3.3258 3.3258 5.6267 5.6267 9.7770 9.7770 10.1634 10.1634 10.5887 10.5887 k = 0.5398 0.3405 0.2205 ( 11450 PWs) bands (ev): -15.5985 -15.5985 -11.0710 -11.0710 -10.9479 -10.9479 -8.2997 -8.2997 -4.4072 -4.4072 -3.0155 -3.0155 -2.9952 -2.9952 -1.2990 -1.2990 -0.0713 -0.0713 0.1542 0.1542 1.5712 1.5712 1.6658 1.6658 1.7941 1.7941 2.8011 2.8011 3.3288 3.3288 5.6267 5.6267 9.7702 9.7702 10.2304 10.2304 10.6036 10.6036 k = 0.5299 0.3440 0.2341 ( 11446 PWs) bands (ev): -15.5985 -15.5985 -11.0694 -11.0694 -10.9484 -10.9484 -8.3014 -8.3014 -4.4071 -4.4071 -3.0149 -3.0149 -2.9947 -2.9947 -1.2977 -1.2977 -0.0800 -0.0800 0.1464 0.1464 1.5734 1.5734 1.6708 1.6708 1.7998 1.7998 2.8030 2.8030 3.3311 3.3311 5.6267 5.6267 9.7649 9.7649 10.2898 10.2898 10.6142 10.6142 k = 0.5199 0.3475 0.2478 ( 11440 PWs) bands (ev): -15.5985 -15.5985 -11.0682 -11.0682 -10.9488 -10.9488 -8.3027 -8.3027 -4.4071 -4.4071 -3.0145 -3.0145 -2.9942 -2.9942 -1.2967 -1.2967 -0.0864 -0.0864 0.1408 0.1408 1.5749 1.5749 1.6742 1.6742 1.8041 1.8041 2.8043 2.8043 3.3327 3.3327 5.6267 5.6267 9.7611 9.7611 10.3371 10.3371 10.6222 10.6222 k = 0.5100 0.3510 0.2614 ( 11440 PWs) bands (ev): -15.5985 -15.5985 -11.0676 -11.0676 -10.9491 -10.9491 -8.3034 -8.3034 -4.4070 -4.4070 -3.0143 -3.0143 -2.9939 -2.9939 -1.2961 -1.2961 -0.0902 -0.0902 0.1374 0.1374 1.5758 1.5758 1.6763 1.6763 1.8068 1.8068 2.8051 2.8051 3.3337 3.3337 5.6267 5.6267 9.7588 9.7588 10.3679 10.3679 10.6278 10.6278 k = 0.5000 0.3545 0.2750 ( 11446 PWs) bands (ev): -15.5985 -15.5985 -11.0673 -11.0673 -10.9492 -10.9492 -8.3037 -8.3037 -4.4070 -4.4070 -3.0142 -3.0142 -2.9938 -2.9938 -1.2959 -1.2959 -0.0915 -0.0915 0.1363 0.1363 1.5762 1.5762 1.6769 1.6769 1.8077 1.8077 2.8054 2.8054 3.3340 3.3340 5.6267 5.6267 9.7581 9.7581 10.3785 10.3785 10.6298 10.6300 k = 0.5000 0.3545 0.2750 ( 11446 PWs) bands (ev): -15.5985 -15.5985 -11.0673 -11.0673 -10.9492 -10.9492 -8.3037 -8.3037 -4.4070 -4.4070 -3.0142 -3.0142 -2.9938 -2.9938 -1.2959 -1.2959 -0.0915 -0.0915 0.1363 0.1363 1.5762 1.5762 1.6769 1.6769 1.8077 1.8077 2.8054 2.8054 3.3340 3.3340 5.6267 5.6267 9.7581 9.7581 10.3785 10.3785 10.6298 10.6298 k = 0.4872 0.3454 0.2679 ( 11455 PWs) bands (ev): -15.5986 -15.5986 -11.0686 -11.0686 -10.9481 -10.9481 -8.3029 -8.3029 -4.4072 -4.4072 -3.0141 -3.0141 -2.9949 -2.9949 -1.2940 -1.2940 -0.0906 -0.0906 0.1371 0.1371 1.5738 1.5738 1.6769 1.6769 1.8076 1.8076 2.8037 2.8037 3.3322 3.3322 5.6283 5.6283 9.7504 9.7504 10.3776 10.3776 10.6196 10.6196 k = 0.4744 0.3363 0.2609 ( 11458 PWs) bands (ev): -15.5986 -15.5986 -11.0725 -11.0725 -10.9450 -10.9450 -8.3005 -8.3005 -4.4078 -4.4078 -3.0139 -3.0139 -2.9980 -2.9980 -1.2885 -1.2885 -0.0880 -0.0880 0.1396 0.1396 1.5668 1.5668 1.6768 1.6768 1.8074 1.8074 2.7988 2.7988 3.3269 3.3269 5.6328 5.6328 9.7283 9.7283 10.3743 10.3743 10.5920 10.5920 k = 0.4615 0.3272 0.2538 ( 11467 PWs) bands (ev): -15.5988 -15.5988 -11.0784 -11.0784 -10.9401 -10.9401 -8.2965 -8.2965 -4.4088 -4.4088 -3.0136 -3.0136 -3.0030 -3.0030 -1.2797 -1.2797 -0.0835 -0.0835 0.1437 0.1437 1.5555 1.5555 1.6766 1.6766 1.8071 1.8071 2.7906 2.7906 3.3181 3.3181 5.6400 5.6400 9.6937 9.6937 10.3679 10.3679 10.5530 10.5530 k = 0.4487 0.3181 0.2468 ( 11467 PWs) bands (ev): -15.5990 -15.5990 -11.0861 -11.0861 -10.9340 -10.9340 -8.2910 -8.2910 -4.4101 -4.4101 -3.0131 -3.0131 -3.0095 -3.0095 -1.2682 -1.2682 -0.0773 -0.0773 0.1494 0.1494 1.5405 1.5405 1.6764 1.6764 1.8066 1.8066 2.7791 2.7791 3.3059 3.3059 5.6490 5.6490 9.6494 9.6494 10.3574 10.3574 10.5077 10.5077 k = 0.4359 0.3090 0.2397 ( 11485 PWs) bands (ev): -15.5993 -15.5993 -11.0952 -11.0952 -10.9268 -10.9268 -8.2841 -8.2841 -4.4117 -4.4117 -3.0173 -3.0173 -3.0124 -3.0124 -1.2547 -1.2547 -0.0694 -0.0694 0.1567 0.1567 1.5226 1.5226 1.6762 1.6762 1.8061 1.8061 2.7646 2.7646 3.2904 3.2904 5.6588 5.6588 9.5984 9.5984 10.3419 10.3419 10.4599 10.4599 k = 0.4231 0.2999 0.2327 ( 11479 PWs) bands (ev): -15.5996 -15.5996 -11.1054 -11.1054 -10.9190 -10.9190 -8.2759 -8.2759 -4.4134 -4.4134 -3.0260 -3.0260 -3.0116 -3.0116 -1.2401 -1.2401 -0.0598 -0.0598 0.1656 0.1656 1.5027 1.5027 1.6760 1.6760 1.8054 1.8054 2.7470 2.7470 3.2717 3.2717 5.6685 5.6685 9.5431 9.5431 10.3198 10.3198 10.4132 10.4132 k = 0.4103 0.2909 0.2256 ( 11467 PWs) bands (ev): -15.6000 -15.6000 -11.1163 -11.1163 -10.9107 -10.9107 -8.2665 -8.2665 -4.4153 -4.4153 -3.0350 -3.0350 -3.0107 -3.0107 -1.2254 -1.2254 -0.0486 -0.0486 0.1760 0.1760 1.4819 1.4819 1.6757 1.6757 1.8045 1.8045 2.7265 2.7265 3.2500 3.2500 5.6769 5.6769 9.4858 9.4858 10.2880 10.2880 10.3724 10.3724 k = 0.3974 0.2818 0.2186 ( 11494 PWs) bands (ev): -15.6004 -15.6004 -11.1278 -11.1278 -10.9021 -10.9021 -8.2559 -8.2559 -4.4173 -4.4173 -3.0439 -3.0439 -3.0097 -3.0097 -1.2115 -1.2115 -0.0358 -0.0358 0.1879 0.1879 1.4612 1.4612 1.6755 1.6755 1.8036 1.8036 2.7033 2.7033 3.2256 3.2256 5.6829 5.6829 9.4282 9.4282 10.2441 10.2441 10.3385 10.3386 k = 0.3846 0.2727 0.2115 ( 11500 PWs) bands (ev): -15.6009 -15.6009 -11.1398 -11.1398 -10.8932 -10.8932 -8.2444 -8.2444 -4.4191 -4.4191 -3.0525 -3.0525 -3.0085 -3.0085 -1.1995 -1.1995 -0.0215 -0.0215 0.2013 0.2013 1.4417 1.4417 1.6752 1.6752 1.8026 1.8026 2.6775 2.6775 3.1985 3.1985 5.6853 5.6853 9.3714 9.3714 10.1903 10.1903 10.2799 10.2799 k = 0.3718 0.2636 0.2045 ( 11500 PWs) bands (ev): -15.6015 -15.6015 -11.1522 -11.1522 -10.8842 -10.8842 -8.2321 -8.2321 -4.4208 -4.4208 -3.0602 -3.0602 -3.0072 -3.0072 -1.1903 -1.1903 -0.0058 -0.0058 0.2160 0.2160 1.4243 1.4243 1.6749 1.6749 1.8014 1.8014 2.6494 2.6494 3.1692 3.1692 5.6835 5.6835 9.3163 9.3163 10.1304 10.1304 10.2181 10.2181 k = 0.3590 0.2545 0.1974 ( 11491 PWs) bands (ev): -15.6020 -15.6020 -11.1647 -11.1647 -10.8752 -10.8752 -8.2191 -8.2191 -4.4223 -4.4223 -3.0668 -3.0668 -3.0057 -3.0057 -1.1846 -1.1846 0.0113 0.0113 0.2320 0.2320 1.4097 1.4097 1.6744 1.6744 1.8001 1.8001 2.6192 2.6192 3.1377 3.1377 5.6768 5.6768 9.2633 9.2633 10.0661 10.0661 10.1529 10.1529 k = 0.3462 0.2454 0.1904 ( 11491 PWs) bands (ev): -15.6027 -15.6027 -11.1774 -11.1774 -10.8661 -10.8661 -8.2056 -8.2056 -4.4235 -4.4235 -3.0720 -3.0720 -3.0042 -3.0042 -1.1831 -1.1831 0.0297 0.0297 0.2493 0.2493 1.3985 1.3985 1.6738 1.6738 1.7987 1.7987 2.5871 2.5871 3.1044 3.1044 5.6650 5.6650 9.2123 9.2123 9.9983 9.9983 10.0843 10.0843 k = 0.3333 0.2363 0.1833 ( 11467 PWs) bands (ev): -15.6033 -15.6033 -11.1900 -11.1900 -10.8571 -10.8571 -8.1916 -8.1916 -4.4242 -4.4242 -3.0756 -3.0756 -3.0025 -3.0025 -1.1862 -1.1862 0.0493 0.0493 0.2677 0.2677 1.3910 1.3910 1.6729 1.6729 1.7971 1.7971 2.5535 2.5535 3.0695 3.0695 5.6484 5.6484 9.1633 9.1633 9.9276 9.9276 10.0124 10.0124 k = 0.3205 0.2272 0.1763 ( 11473 PWs) bands (ev): -15.6040 -15.6040 -11.2027 -11.2027 -10.8482 -10.8482 -8.1774 -8.1774 -4.4245 -4.4245 -3.0774 -3.0774 -3.0007 -3.0007 -1.1940 -1.1940 0.0701 0.0701 0.2873 0.2873 1.3870 1.3870 1.6718 1.6718 1.7953 1.7953 2.5186 2.5186 3.0334 3.0334 5.6274 5.6274 9.1159 9.1159 9.8542 9.8542 9.9372 9.9372 k = 0.3077 0.2181 0.1692 ( 11461 PWs) bands (ev): -15.6047 -15.6047 -11.2152 -11.2152 -10.8394 -10.8394 -8.1630 -8.1630 -4.4243 -4.4243 -3.0774 -3.0774 -2.9989 -2.9989 -1.2065 -1.2065 0.0919 0.0919 0.3078 0.3078 1.3863 1.3863 1.6701 1.6701 1.7932 1.7932 2.4828 2.4828 2.9964 2.9964 5.6029 5.6029 9.0697 9.0697 9.7785 9.7785 9.8593 9.8593 k = 0.2949 0.2091 0.1622 ( 11476 PWs) bands (ev): -15.6055 -15.6055 -11.2275 -11.2275 -10.8308 -10.8308 -8.1486 -8.1486 -4.4236 -4.4236 -3.0756 -3.0756 -2.9969 -2.9969 -1.2234 -1.2234 0.1148 0.1148 0.3293 0.3293 1.3883 1.3883 1.6678 1.6678 1.7909 1.7909 2.4464 2.4464 2.9587 2.9587 5.5760 5.5760 9.0243 9.0243 9.7010 9.7010 9.7790 9.7790 k = 0.2821 0.2000 0.1551 ( 11479 PWs) bands (ev): -15.6062 -15.6062 -11.2395 -11.2395 -10.8224 -10.8224 -8.1343 -8.1343 -4.4224 -4.4224 -3.0719 -3.0719 -2.9949 -2.9949 -1.2442 -1.2442 0.1388 0.1388 0.3516 0.3516 1.3920 1.3920 1.6647 1.6647 1.7883 1.7883 2.4098 2.4098 2.9206 2.9206 5.5482 5.5482 8.9795 8.9795 9.6221 9.6221 9.6970 9.6970 k = 0.2692 0.1909 0.1481 ( 11479 PWs) bands (ev): -15.6070 -15.6070 -11.2512 -11.2512 -10.8142 -10.8142 -8.1201 -8.1201 -4.4207 -4.4207 -3.0664 -3.0664 -2.9928 -2.9928 -1.2682 -1.2682 0.1637 0.1637 0.3747 0.3747 1.3965 1.3965 1.6605 1.6605 1.7852 1.7852 2.3735 2.3735 2.8826 2.8826 5.5210 5.5210 8.9351 8.9351 9.5423 9.5423 9.6136 9.6136 k = 0.2564 0.1818 0.1410 ( 11482 PWs) bands (ev): -15.6078 -15.6078 -11.2625 -11.2625 -10.8064 -10.8064 -8.1061 -8.1061 -4.4186 -4.4186 -3.0592 -3.0592 -2.9907 -2.9907 -1.2947 -1.2947 0.1896 0.1896 0.3984 0.3984 1.4006 1.4006 1.6549 1.6549 1.7816 1.7816 2.3380 2.3380 2.8449 2.8449 5.4958 5.4958 8.8908 8.8908 9.4621 9.4621 9.5297 9.5297 k = 0.2436 0.1727 0.1340 ( 11485 PWs) bands (ev): -15.6086 -15.6086 -11.2734 -11.2734 -10.7988 -10.7988 -8.0924 -8.0924 -4.4161 -4.4161 -3.0506 -3.0506 -2.9885 -2.9885 -1.3226 -1.3226 0.2164 0.2164 0.4227 0.4227 1.4033 1.4033 1.6474 1.6474 1.7775 1.7775 2.3036 2.3036 2.8078 2.8078 5.4743 5.4743 8.8468 8.8468 9.3820 9.3820 9.4458 9.4458 k = 0.2308 0.1636 0.1269 ( 11485 PWs) bands (ev): -15.6094 -15.6094 -11.2838 -11.2838 -10.7917 -10.7917 -8.0791 -8.0791 -4.4132 -4.4132 -3.0408 -3.0408 -2.9864 -2.9864 -1.3511 -1.3511 0.2440 0.2440 0.4474 0.4474 1.4034 1.4034 1.6377 1.6377 1.7726 1.7726 2.2708 2.2708 2.7716 2.7716 5.4578 5.4578 8.8028 8.8028 9.3026 9.3026 9.3624 9.3624 k = 0.2179 0.1545 0.1199 ( 11509 PWs) bands (ev): -15.6102 -15.6102 -11.2938 -11.2938 -10.7849 -10.7849 -8.0662 -8.0662 -4.4102 -4.4102 -3.0301 -3.0301 -2.9842 -2.9842 -1.3793 -1.3793 0.2725 0.2725 0.4724 0.4724 1.4002 1.4002 1.6253 1.6253 1.7670 1.7670 2.2402 2.2402 2.7366 2.7366 5.4476 5.4476 8.7591 8.7591 9.2244 9.2244 9.2802 9.2802 k = 0.2051 0.1454 0.1128 ( 11512 PWs) bands (ev): -15.6110 -15.6110 -11.3032 -11.3032 -10.7785 -10.7785 -8.0537 -8.0537 -4.4069 -4.4069 -3.0188 -3.0188 -2.9820 -2.9820 -1.4062 -1.4062 0.3017 0.3017 0.4976 0.4976 1.3928 1.3928 1.6099 1.6099 1.7606 1.7606 2.2121 2.2121 2.7032 2.7032 5.4446 5.4446 8.7157 8.7157 9.1479 9.1479 9.1997 9.1997 k = 0.1923 0.1363 0.1058 ( 11494 PWs) bands (ev): -15.6117 -15.6117 -11.3120 -11.3120 -10.7726 -10.7726 -8.0417 -8.0417 -4.4037 -4.4037 -3.0073 -3.0073 -2.9798 -2.9798 -1.4311 -1.4311 0.3316 0.3316 0.5228 0.5228 1.3809 1.3809 1.5911 1.5911 1.7532 1.7532 2.1869 2.1869 2.6715 2.6715 5.4495 5.4495 8.6725 8.6725 9.0735 9.0735 9.1215 9.1215 k = 0.1795 0.1272 0.0987 ( 11485 PWs) bands (ev): -15.6125 -15.6125 -11.3203 -11.3203 -10.7671 -10.7671 -8.0302 -8.0302 -4.4004 -4.4004 -2.9959 -2.9959 -2.9777 -2.9777 -1.4531 -1.4531 0.3621 0.3621 0.5480 0.5480 1.3641 1.3641 1.5690 1.5690 1.7448 1.7448 2.1647 2.1647 2.6419 2.6419 5.4626 5.4626 8.6297 8.6297 9.0018 9.0018 9.0459 9.0459 k = 0.1667 0.1182 0.0917 ( 11476 PWs) bands (ev): -15.6132 -15.6132 -11.3280 -11.3280 -10.7620 -10.7620 -8.0193 -8.0193 -4.3973 -4.3973 -2.9851 -2.9851 -2.9756 -2.9756 -1.4717 -1.4717 0.3931 0.3931 0.5730 0.5730 1.3423 1.3423 1.5438 1.5438 1.7354 1.7354 2.1456 2.1456 2.6145 2.6145 5.4838 5.4838 8.5873 8.5873 8.9330 8.9330 8.9735 8.9735 k = 0.1538 0.1091 0.0846 ( 11476 PWs) bands (ev): -15.6139 -15.6139 -11.3350 -11.3350 -10.7575 -10.7575 -8.0089 -8.0089 -4.3943 -4.3943 -2.9751 -2.9751 -2.9736 -2.9736 -1.4865 -1.4865 0.4244 0.4244 0.5975 0.5975 1.3158 1.3158 1.5158 1.5158 1.7251 1.7251 2.1296 2.1296 2.5894 2.5894 5.5127 5.5127 8.5455 8.5455 8.8677 8.8677 8.9047 8.9047 k = 0.1410 0.1000 0.0776 ( 11482 PWs) bands (ev): -15.6146 -15.6146 -11.3415 -11.3415 -10.7533 -10.7533 -7.9992 -7.9992 -4.3916 -4.3916 -2.9717 -2.9717 -2.9663 -2.9663 -1.4970 -1.4970 0.4558 0.4558 0.6216 0.6216 1.2850 1.2850 1.4857 1.4857 1.7139 1.7139 2.1163 2.1163 2.5667 2.5667 5.5484 5.5484 8.5043 8.5043 8.8062 8.8062 8.8399 8.8399 k = 0.1282 0.0909 0.0705 ( 11491 PWs) bands (ev): -15.6152 -15.6152 -11.3474 -11.3474 -10.7496 -10.7496 -7.9901 -7.9901 -4.3891 -4.3891 -2.9699 -2.9699 -2.9588 -2.9588 -1.5034 -1.5034 0.4873 0.4873 0.6448 0.6448 1.2507 1.2507 1.4540 1.4540 1.7019 1.7019 2.1056 2.1056 2.5466 2.5466 5.5900 5.5900 8.4640 8.4640 8.7489 8.7489 8.7794 8.7794 k = 0.1154 0.0818 0.0635 ( 11482 PWs) bands (ev): -15.6157 -15.6157 -11.3527 -11.3527 -10.7463 -10.7463 -7.9817 -7.9817 -4.3869 -4.3869 -2.9682 -2.9682 -2.9527 -2.9527 -1.5058 -1.5058 0.5186 0.5186 0.6671 0.6671 1.2138 1.2138 1.4214 1.4214 1.6895 1.6895 2.0970 2.0970 2.5289 2.5289 5.6360 5.6360 8.4247 8.4247 8.6960 8.6960 8.7237 8.7237 k = 0.1026 0.0727 0.0564 ( 11482 PWs) bands (ev): -15.6163 -15.6163 -11.3574 -11.3574 -10.7435 -10.7435 -7.9740 -7.9740 -4.3849 -4.3849 -2.9667 -2.9667 -2.9480 -2.9480 -1.5046 -1.5046 0.5494 0.5494 0.6882 0.6882 1.1754 1.1754 1.3886 1.3886 1.6769 1.6769 2.0904 2.0904 2.5135 2.5135 5.6848 5.6848 8.3869 8.3869 8.6479 8.6479 8.6729 8.6729 k = 0.0897 0.0636 0.0494 ( 11482 PWs) bands (ev): -15.6167 -15.6167 -11.3615 -11.3615 -10.7410 -10.7410 -7.9671 -7.9671 -4.3833 -4.3833 -2.9653 -2.9653 -2.9446 -2.9446 -1.5004 -1.5004 0.5792 0.5792 0.7078 0.7078 1.1371 1.1371 1.3562 1.3562 1.6643 1.6643 2.0853 2.0853 2.5005 2.5005 5.7347 5.7347 8.3508 8.3508 8.6049 8.6049 8.6274 8.6274 k = 0.0769 0.0545 0.0423 ( 11473 PWs) bands (ev): -15.6171 -15.6171 -11.3651 -11.3651 -10.7389 -10.7389 -7.9611 -7.9611 -4.3820 -4.3820 -2.9640 -2.9640 -2.9423 -2.9423 -1.4940 -1.4940 0.6077 0.6077 0.7256 0.7256 1.1001 1.1001 1.3249 1.3249 1.6523 1.6523 2.0815 2.0815 2.4896 2.4896 5.7837 5.7837 8.3171 8.3171 8.5671 8.5671 8.5875 8.5875 k = 0.0641 0.0454 0.0353 ( 11479 PWs) bands (ev): -15.6175 -15.6175 -11.3681 -11.3681 -10.7372 -10.7372 -7.9559 -7.9559 -4.3809 -4.3809 -2.9629 -2.9629 -2.9410 -2.9410 -1.4863 -1.4863 0.6341 0.6341 0.7414 0.7414 1.0661 1.0661 1.2955 1.2955 1.6411 1.6411 2.0788 2.0788 2.4808 2.4808 5.8299 5.8299 8.2865 8.2865 8.5347 8.5347 8.5533 8.5533 k = 0.0513 0.0364 0.0282 ( 11473 PWs) bands (ev): -15.6178 -15.6178 -11.3705 -11.3705 -10.7358 -10.7358 -7.9515 -7.9515 -4.3801 -4.3801 -2.9620 -2.9620 -2.9404 -2.9404 -1.4783 -1.4783 0.6577 0.6577 0.7548 0.7548 1.0363 1.0363 1.2690 1.2690 1.6313 1.6313 2.0768 2.0768 2.4737 2.4737 5.8712 5.8712 8.2597 8.2597 8.5081 8.5081 8.5251 8.5251 k = 0.0385 0.0273 0.0212 ( 11463 PWs) bands (ev): -15.6180 -15.6180 -11.3724 -11.3724 -10.7348 -10.7348 -7.9481 -7.9481 -4.3794 -4.3794 -2.9613 -2.9613 -2.9401 -2.9401 -1.4709 -1.4709 0.6776 0.6776 0.7657 0.7657 1.0119 1.0119 1.2465 1.2465 1.6232 1.6232 2.0755 2.0755 2.4685 2.4685 5.9057 5.9057 8.2377 8.2377 8.4872 8.4872 8.5030 8.5030 k = 0.0256 0.0182 0.0141 ( 11451 PWs) bands (ev): -15.6182 -15.6182 -11.3737 -11.3737 -10.7340 -10.7340 -7.9457 -7.9457 -4.3790 -4.3790 -2.9608 -2.9608 -2.9402 -2.9402 -1.4650 -1.4650 0.6928 0.6928 0.7736 0.7736 0.9940 0.9940 1.2291 1.2291 1.6171 1.6171 2.0746 2.0746 2.4648 2.4648 5.9317 5.9317 8.2212 8.2212 8.4722 8.4722 8.4871 8.4871 k = 0.0128 0.0091 0.0071 ( 11451 PWs) bands (ev): -15.6183 -15.6183 -11.3745 -11.3745 -10.7336 -10.7336 -7.9442 -7.9442 -4.3788 -4.3788 -2.9605 -2.9605 -2.9402 -2.9402 -1.4611 -1.4611 0.7023 0.7023 0.7784 0.7784 0.9831 0.9831 1.2180 1.2180 1.6133 1.6133 2.0741 2.0741 2.4626 2.4626 5.9479 5.9479 8.2110 8.2110 8.4631 8.4631 8.4775 8.4775 k = 0.0000 0.0000 0.0000 ( 11427 PWs) bands (ev): -15.6183 -15.6183 -11.3748 -11.3748 -10.7335 -10.7335 -7.9437 -7.9437 -4.3787 -4.3787 -2.9604 -2.9604 -2.9403 -2.9403 -1.4598 -1.4598 0.7055 0.7055 0.7801 0.7801 0.9794 0.9794 1.2142 1.2142 1.6120 1.6120 2.0740 2.0740 2.4619 2.4619 5.9534 5.9534 8.2076 8.2076 8.4601 8.4601 8.4743 8.4743 k = 0.0000 0.0000 0.0000 ( 11427 PWs) bands (ev): -15.6183 -15.6183 -11.3748 -11.3748 -10.7335 -10.7335 -7.9437 -7.9437 -4.3787 -4.3787 -2.9604 -2.9604 -2.9403 -2.9403 -1.4598 -1.4598 0.7055 0.7055 0.7801 0.7801 0.9794 0.9794 1.2142 1.2142 1.6120 1.6120 2.0740 2.0740 2.4619 2.4619 5.9534 5.9534 8.2076 8.2076 8.4601 8.4601 8.4743 8.4743 k = 0.0100-0.0035-0.0137 ( 11453 PWs) bands (ev): -15.6183 -15.6183 -11.3746 -11.3746 -10.7336 -10.7336 -7.9439 -7.9439 -4.3787 -4.3787 -2.9604 -2.9604 -2.9404 -2.9404 -1.4596 -1.4596 0.7064 0.7064 0.7803 0.7803 0.9788 0.9788 1.2145 1.2145 1.6107 1.6107 2.0742 2.0742 2.4624 2.4624 5.9531 5.9531 8.2120 8.2120 8.4626 8.4626 8.4768 8.4768 k = 0.0200-0.0070-0.0274 ( 11465 PWs) bands (ev): -15.6182 -15.6182 -11.3742 -11.3742 -10.7341 -10.7341 -7.9446 -7.9446 -4.3786 -4.3786 -2.9603 -2.9603 -2.9407 -2.9407 -1.4592 -1.4592 0.7088 0.7088 0.7810 0.7810 0.9771 0.9771 1.2155 1.2155 1.6070 1.6070 2.0748 2.0748 2.4640 2.4640 5.9524 5.9524 8.2253 8.2253 8.4698 8.4698 8.4846 8.4846 k = 0.0300-0.0105-0.0410 ( 11461 PWs) bands (ev): -15.6181 -15.6181 -11.3736 -11.3736 -10.7350 -10.7350 -7.9457 -7.9457 -4.3786 -4.3786 -2.9601 -2.9601 -2.9411 -2.9411 -1.4586 -1.4586 0.7127 0.7127 0.7819 0.7819 0.9743 0.9743 1.2169 1.2169 1.6009 1.6009 2.0760 2.0760 2.4667 2.4667 5.9511 5.9511 8.2472 8.2472 8.4809 8.4809 8.4987 8.4987 k = 0.0400-0.0140-0.0547 ( 11465 PWs) bands (ev): -15.6178 -15.6178 -11.3727 -11.3727 -10.7361 -10.7361 -7.9472 -7.9472 -4.3785 -4.3785 -2.9599 -2.9599 -2.9417 -2.9417 -1.4576 -1.4576 0.7176 0.7176 0.7831 0.7831 0.9709 0.9709 1.2190 1.2190 1.5928 1.5928 2.0776 2.0776 2.4704 2.4704 5.9494 5.9494 8.2772 8.2772 8.4953 8.4953 8.5196 8.5196 k = 0.0501-0.0176-0.0684 ( 11467 PWs) bands (ev): -15.6176 -15.6176 -11.3715 -11.3715 -10.7376 -10.7376 -7.9491 -7.9491 -4.3783 -4.3783 -2.9598 -2.9598 -2.9423 -2.9423 -1.4564 -1.4564 0.7231 0.7231 0.7845 0.7845 0.9672 0.9672 1.2215 1.2215 1.5829 1.5829 2.0797 2.0797 2.4753 2.4753 5.9471 5.9471 8.3145 8.3145 8.5136 8.5136 8.5471 8.5471 k = 0.0601-0.0211-0.0821 ( 11469 PWs) bands (ev): -15.6173 -15.6173 -11.3700 -11.3700 -10.7395 -10.7395 -7.9515 -7.9515 -4.3782 -4.3782 -2.9599 -2.9599 -2.9428 -2.9428 -1.4548 -1.4548 0.7280 0.7280 0.7864 0.7864 0.9638 0.9638 1.2245 1.2245 1.5717 1.5717 2.0824 2.0824 2.4814 2.4814 5.9444 5.9444 8.3578 8.3578 8.5367 8.5367 8.5810 8.5810 k = 0.0701-0.0246-0.0957 ( 11469 PWs) bands (ev): -15.6169 -15.6169 -11.3683 -11.3683 -10.7416 -10.7416 -7.9542 -7.9542 -4.3781 -4.3781 -2.9602 -2.9602 -2.9432 -2.9432 -1.4530 -1.4530 0.7305 0.7305 0.7894 0.7894 0.9613 0.9613 1.2278 1.2278 1.5598 1.5598 2.0856 2.0856 2.4888 2.4888 5.9413 5.9413 8.4054 8.4054 8.5658 8.5658 8.6210 8.6210 k = 0.0801-0.0281-0.1094 ( 11485 PWs) bands (ev): -15.6165 -15.6165 -11.3663 -11.3663 -10.7441 -10.7441 -7.9573 -7.9573 -4.3779 -4.3779 -2.9608 -2.9608 -2.9433 -2.9433 -1.4509 -1.4509 0.7287 0.7287 0.7949 0.7949 0.9602 0.9602 1.2315 1.2315 1.5476 1.5476 2.0895 2.0895 2.4974 2.4974 5.9377 5.9377 8.4542 8.4542 8.6033 8.6033 8.6670 8.6670 k = 0.0901-0.0316-0.1231 ( 11493 PWs) bands (ev): -15.6160 -15.6160 -11.3641 -11.3641 -10.7468 -10.7468 -7.9609 -7.9609 -4.3777 -4.3777 -2.9619 -2.9619 -2.9432 -2.9432 -1.4484 -1.4484 0.7210 0.7210 0.8032 0.8032 0.9612 0.9612 1.2354 1.2354 1.5359 1.5359 2.0939 2.0939 2.5073 2.5073 5.9337 5.9337 8.5011 8.5011 8.6515 8.6515 8.7186 8.7186 k = 0.1001-0.0351-0.1368 ( 11499 PWs) bands (ev): -15.6155 -15.6155 -11.3615 -11.3615 -10.7498 -10.7498 -7.9648 -7.9648 -4.3776 -4.3776 -2.9634 -2.9634 -2.9426 -2.9426 -1.4455 -1.4455 0.7074 0.7074 0.8141 0.8141 0.9642 0.9642 1.2394 1.2394 1.5252 1.5252 2.0988 2.0988 2.5186 2.5186 5.9294 5.9294 8.5441 8.5441 8.7115 8.7115 8.7758 8.7758 k = 0.1101-0.0386-0.1504 ( 11505 PWs) bands (ev): -15.6149 -15.6149 -11.3587 -11.3587 -10.7531 -10.7531 -7.9690 -7.9690 -4.3775 -4.3775 -2.9653 -2.9653 -2.9418 -2.9418 -1.4424 -1.4424 0.6884 0.6884 0.8266 0.8266 0.9693 0.9693 1.2435 1.2435 1.5163 1.5163 2.1043 2.1043 2.5312 2.5312 5.9247 5.9247 8.5833 8.5833 8.7817 8.7817 8.8384 8.8384 k = 0.1201-0.0421-0.1641 ( 11499 PWs) bands (ev): -15.6144 -15.6144 -11.3557 -11.3557 -10.7567 -10.7567 -7.9736 -7.9736 -4.3773 -4.3773 -2.9675 -2.9675 -2.9408 -2.9408 -1.4388 -1.4388 0.6646 0.6646 0.8400 0.8400 0.9762 0.9762 1.2476 1.2476 1.5095 1.5095 2.1103 2.1103 2.5452 2.5452 5.9196 5.9196 8.6203 8.6203 8.8593 8.8593 8.9062 8.9062 k = 0.1301-0.0456-0.1778 ( 11497 PWs) bands (ev): -15.6137 -15.6137 -11.3523 -11.3523 -10.7605 -10.7605 -7.9784 -7.9784 -4.3773 -4.3773 -2.9699 -2.9699 -2.9397 -2.9397 -1.4349 -1.4349 0.6369 0.6369 0.8539 0.8539 0.9846 0.9846 1.2516 1.2516 1.5055 1.5055 2.1168 2.1168 2.5606 2.5606 5.9142 5.9142 8.6562 8.6562 8.9416 8.9416 8.9792 8.9792 k = 0.1401-0.0492-0.1915 ( 11495 PWs) bands (ev): -15.6131 -15.6131 -11.3487 -11.3487 -10.7646 -10.7646 -7.9836 -7.9836 -4.3772 -4.3772 -2.9726 -2.9726 -2.9385 -2.9385 -1.4307 -1.4307 0.6059 0.6059 0.8678 0.8678 0.9941 0.9941 1.2553 1.2553 1.5045 1.5045 2.1238 2.1238 2.5773 2.5773 5.9086 5.9086 8.6915 8.6915 9.0258 9.0258 9.0573 9.0573 k = 0.1502-0.0527-0.2051 ( 11493 PWs) bands (ev): -15.6125 -15.6125 -11.3448 -11.3448 -10.7689 -10.7689 -7.9890 -7.9890 -4.3772 -4.3772 -2.9753 -2.9753 -2.9374 -2.9374 -1.4260 -1.4260 0.5721 0.5721 0.8814 0.8814 1.0043 1.0043 1.2590 1.2590 1.5066 1.5066 2.1312 2.1312 2.5953 2.5953 5.9027 5.9027 8.7266 8.7266 9.1101 9.1101 9.1397 9.1397 k = 0.1602-0.0562-0.2188 ( 11499 PWs) bands (ev): -15.6118 -15.6118 -11.3406 -11.3406 -10.7734 -10.7734 -7.9947 -7.9947 -4.3773 -4.3773 -2.9782 -2.9782 -2.9363 -2.9363 -1.4210 -1.4210 0.5364 0.5364 0.8943 0.8943 1.0149 1.0149 1.2624 1.2624 1.5118 1.5118 2.1390 2.1390 2.6145 2.6145 5.8965 5.8965 8.7613 8.7613 9.1937 9.1937 9.2241 9.2241 k = 0.1702-0.0597-0.2325 ( 11505 PWs) bands (ev): -15.6111 -15.6111 -11.3362 -11.3362 -10.7781 -10.7781 -8.0006 -8.0006 -4.3775 -4.3775 -2.9812 -2.9812 -2.9354 -2.9354 -1.4156 -1.4156 0.4992 0.4992 0.9065 0.9065 1.0259 1.0259 1.2658 1.2658 1.5199 1.5199 2.1473 2.1473 2.6349 2.6349 5.8902 5.8902 8.7956 8.7956 9.2761 9.2761 9.3076 9.3076 k = 0.1802-0.0632-0.2462 ( 11513 PWs) bands (ev): -15.6104 -15.6104 -11.3315 -11.3315 -10.7829 -10.7829 -8.0068 -8.0068 -4.3777 -4.3777 -2.9842 -2.9842 -2.9346 -2.9346 -1.4099 -1.4099 0.4611 0.4611 0.9176 0.9176 1.0371 1.0371 1.2693 1.2693 1.5307 1.5307 2.1559 2.1559 2.6563 2.6563 5.8837 5.8837 8.8291 8.8291 9.3553 9.3553 9.3879 9.3879 k = 0.1902-0.0667-0.2599 ( 11507 PWs) bands (ev): -15.6098 -15.6098 -11.3265 -11.3265 -10.7879 -10.7879 -8.0130 -8.0130 -4.3780 -4.3780 -2.9873 -2.9873 -2.9342 -2.9342 -1.4038 -1.4038 0.4228 0.4228 0.9275 0.9275 1.0484 1.0484 1.2729 1.2729 1.5436 1.5436 2.1650 2.1650 2.6787 2.6787 5.8771 5.8771 8.8614 8.8614 9.4271 9.4271 9.4635 9.4635 k = 0.2002-0.0702-0.2735 ( 11509 PWs) bands (ev): -15.6091 -15.6091 -11.3214 -11.3214 -10.7931 -10.7931 -8.0195 -8.0195 -4.3784 -4.3784 -2.9904 -2.9904 -2.9340 -2.9340 -1.3974 -1.3974 0.3848 0.3848 0.9363 0.9363 1.0597 1.0597 1.2767 1.2767 1.5582 1.5582 2.1744 2.1744 2.7019 2.7019 5.8704 5.8704 8.8923 8.8923 9.4870 9.4870 9.5319 9.5319 k = 0.2102-0.0737-0.2872 ( 11523 PWs) bands (ev): -15.6084 -15.6084 -11.3159 -11.3159 -10.7983 -10.7983 -8.0260 -8.0260 -4.3790 -4.3790 -2.9936 -2.9936 -2.9342 -2.9342 -1.3906 -1.3906 0.3476 0.3476 0.9438 0.9438 1.0711 1.0711 1.2807 1.2807 1.5740 1.5740 2.1842 2.1842 2.7258 2.7258 5.8637 5.8637 8.9214 8.9214 9.5320 9.5320 9.5875 9.5875 k = 0.2202-0.0773-0.3009 ( 11519 PWs) bands (ev): -15.6078 -15.6078 -11.3103 -11.3103 -10.8036 -10.8036 -8.0327 -8.0327 -4.3797 -4.3797 -2.9968 -2.9968 -2.9348 -2.9348 -1.3835 -1.3835 0.3116 0.3116 0.9502 0.9502 1.0825 1.0825 1.2846 1.2846 1.5907 1.5907 2.1942 2.1942 2.7503 2.7503 5.8569 5.8569 8.9482 8.9482 9.5615 9.5615 9.6242 9.6242 k = 0.2302-0.0808-0.3146 ( 11511 PWs) bands (ev): -15.6071 -15.6071 -11.3045 -11.3045 -10.8091 -10.8091 -8.0394 -8.0394 -4.3805 -4.3805 -3.0000 -3.0000 -2.9358 -2.9358 -1.3762 -1.3762 0.2773 0.2773 0.9555 0.9555 1.0939 1.0939 1.2885 1.2885 1.6077 1.6077 2.2045 2.2045 2.7753 2.7753 5.8502 5.8502 8.9723 8.9723 9.5761 9.5761 9.6416 9.6416 k = 0.2403-0.0843-0.3282 ( 11513 PWs) bands (ev): -15.6065 -15.6065 -11.2985 -11.2985 -10.8145 -10.8145 -8.0462 -8.0462 -4.3815 -4.3815 -3.0033 -3.0033 -2.9373 -2.9373 -1.3686 -1.3686 0.2450 0.2450 0.9599 0.9599 1.1054 1.1054 1.2922 1.2922 1.6247 1.6247 2.2150 2.2150 2.8007 2.8007 5.8437 5.8437 8.9934 8.9934 9.5773 9.5773 9.6454 9.6454 k = 0.2503-0.0878-0.3419 ( 11509 PWs) bands (ev): -15.6059 -15.6059 -11.2923 -11.2923 -10.8200 -10.8200 -8.0530 -8.0530 -4.3826 -4.3826 -3.0066 -3.0066 -2.9392 -2.9392 -1.3609 -1.3609 0.2151 0.2151 0.9636 0.9636 1.1167 1.1167 1.2954 1.2954 1.6413 1.6413 2.2257 2.2257 2.8264 2.8264 5.8372 5.8372 9.0111 9.0111 9.5674 9.5674 9.6426 9.6426 k = 0.2603-0.0913-0.3556 ( 11507 PWs) bands (ev): -15.6054 -15.6054 -11.2860 -11.2860 -10.8255 -10.8255 -8.0597 -8.0597 -4.3839 -4.3839 -3.0102 -3.0102 -2.9415 -2.9415 -1.3529 -1.3529 0.1879 0.1879 0.9667 0.9667 1.1279 1.1279 1.2980 1.2980 1.6574 1.6574 2.2363 2.2363 2.8522 2.8522 5.8310 5.8310 9.0252 9.0252 9.5481 9.5481 9.6380 9.6380 k = 0.2703-0.0948-0.3693 ( 11503 PWs) bands (ev): -15.6048 -15.6048 -11.2796 -11.2796 -10.8310 -10.8310 -8.0665 -8.0665 -4.3853 -4.3853 -3.0139 -3.0139 -2.9441 -2.9441 -1.3448 -1.3448 0.1637 0.1637 0.9694 0.9694 1.1389 1.1389 1.2997 1.2997 1.6725 1.6725 2.2470 2.2470 2.8780 2.8780 5.8250 5.8250 9.0355 9.0355 9.5207 9.5207 9.6349 9.6349 k = 0.2803-0.0983-0.3829 ( 11505 PWs) bands (ev): -15.6043 -15.6043 -11.2730 -11.2730 -10.8364 -10.8364 -8.0731 -8.0731 -4.3869 -4.3869 -3.0179 -3.0179 -2.9470 -2.9470 -1.3365 -1.3365 0.1426 0.1426 0.9719 0.9719 1.1495 1.1495 1.3005 1.3005 1.6866 1.6866 2.2575 2.2575 2.9039 2.9039 5.8193 5.8193 9.0420 9.0420 9.4864 9.4864 9.6350 9.6350 k = 0.2903-0.1018-0.3966 ( 11501 PWs) bands (ev): -15.6038 -15.6038 -11.2665 -11.2665 -10.8418 -10.8418 -8.0797 -8.0797 -4.3887 -4.3887 -3.0222 -3.0222 -2.9501 -2.9501 -1.3283 -1.3283 0.1248 0.1248 0.9742 0.9742 1.1596 1.1596 1.3003 1.3003 1.6994 1.6994 2.2679 2.2679 2.9295 2.9295 5.8139 5.8139 9.0448 9.0448 9.4460 9.4460 9.6394 9.6394 k = 0.3003-0.1053-0.4103 ( 11499 PWs) bands (ev): -15.6034 -15.6034 -11.2599 -11.2599 -10.8471 -10.8471 -8.0862 -8.0862 -4.3907 -4.3907 -3.0269 -3.0269 -2.9533 -2.9533 -1.3199 -1.3199 0.1104 0.1104 0.9766 0.9766 1.1689 1.1689 1.2991 1.2991 1.7108 1.7108 2.2780 2.2780 2.9549 2.9549 5.8089 5.8089 9.0440 9.0440 9.4006 9.4006 9.6484 9.6484 k = 0.3103-0.1089-0.4240 ( 11499 PWs) bands (ev): -15.6029 -15.6029 -11.2533 -11.2533 -10.8523 -10.8523 -8.0925 -8.0925 -4.3928 -4.3928 -3.0320 -3.0320 -2.9564 -2.9564 -1.3116 -1.3116 0.0994 0.0994 0.9791 0.9791 1.1771 1.1771 1.2972 1.2972 1.7207 1.7207 2.2878 2.2878 2.9800 2.9800 5.8043 5.8043 9.0400 9.0400 9.3511 9.3511 9.6621 9.6621 k = 0.3203-0.1124-0.4376 ( 11509 PWs) bands (ev): -15.6025 -15.6025 -11.2467 -11.2467 -10.8574 -10.8574 -8.0986 -8.0986 -4.3950 -4.3950 -3.0377 -3.0377 -2.9594 -2.9594 -1.3034 -1.3034 0.0919 0.0919 0.9818 0.9818 1.1836 1.1836 1.2949 1.2949 1.7291 1.7291 2.2972 2.2972 3.0047 3.0047 5.8000 5.8000 9.0331 9.0331 9.2984 9.2984 9.6800 9.6800 k = 0.3303-0.1159-0.4513 ( 11509 PWs) bands (ev): -15.6022 -15.6022 -11.2402 -11.2402 -10.8623 -10.8623 -8.1046 -8.1046 -4.3974 -4.3974 -3.0440 -3.0440 -2.9622 -2.9622 -1.2952 -1.2952 0.0878 0.0878 0.9848 0.9848 1.1877 1.1877 1.2927 1.2927 1.7359 1.7359 2.3063 2.3063 3.0288 3.0288 5.7963 5.7963 9.0238 9.0238 9.2435 9.2435 9.7016 9.7016 k = 0.3404-0.1194-0.4650 ( 11521 PWs) bands (ev): -15.6018 -15.6018 -11.2338 -11.2338 -10.8671 -10.8671 -8.1103 -8.1103 -4.3999 -4.3999 -3.0507 -3.0507 -2.9646 -2.9646 -1.2872 -1.2872 0.0871 0.0871 0.9880 0.9880 1.1887 1.1887 1.2915 1.2915 1.7410 1.7410 2.3149 2.3149 3.0524 3.0524 5.7929 5.7929 9.0125 9.0125 9.1874 9.1874 9.7261 9.7261 k = 0.3504-0.1229-0.4787 ( 11519 PWs) bands (ev): -15.6015 -15.6015 -11.2276 -11.2276 -10.8716 -10.8716 -8.1158 -8.1158 -4.4025 -4.4025 -3.0579 -3.0579 -2.9667 -2.9667 -1.2794 -1.2794 0.0895 0.0895 0.9915 0.9915 1.1858 1.1858 1.2920 1.2920 1.7446 1.7446 2.3232 2.3232 3.0753 3.0753 5.7900 5.7900 8.9996 8.9996 9.1310 9.1310 9.7522 9.7522 k = 0.3604-0.1264-0.4924 ( 11519 PWs) bands (ev): -15.6013 -15.6013 -11.2215 -11.2215 -10.8760 -10.8760 -8.1211 -8.1211 -4.4052 -4.4052 -3.0655 -3.0655 -2.9685 -2.9685 -1.2719 -1.2719 0.0950 0.0950 0.9952 0.9952 1.1789 1.1789 1.2942 1.2942 1.7466 1.7466 2.3309 2.3309 3.0974 3.0974 5.7875 5.7875 8.9855 8.9855 9.0753 9.0753 9.7784 9.7784 k = 0.3704-0.1299-0.5060 ( 11525 PWs) bands (ev): -15.6010 -15.6010 -11.2157 -11.2157 -10.8802 -10.8802 -8.1261 -8.1261 -4.4078 -4.4078 -3.0734 -3.0734 -2.9699 -2.9699 -1.2646 -1.2646 0.1033 0.1033 0.9992 0.9992 1.1683 1.1683 1.2982 1.2982 1.7472 1.7472 2.3383 2.3383 3.1186 3.1186 5.7855 5.7855 8.9701 8.9701 9.0214 9.0214 9.8028 9.8028 k = 0.3804-0.1334-0.5197 ( 11521 PWs) bands (ev): -15.6008 -15.6008 -11.2101 -11.2101 -10.8841 -10.8841 -8.1307 -8.1307 -4.4105 -4.4105 -3.0814 -3.0814 -2.9709 -2.9709 -1.2576 -1.2576 0.1141 0.1141 1.0031 1.0031 1.1547 1.1547 1.3033 1.3033 1.7465 1.7465 2.3452 2.3452 3.1389 3.1389 5.7838 5.7838 8.9500 8.9500 8.9737 8.9737 9.8235 9.8235 k = 0.3904-0.1369-0.5334 ( 11529 PWs) bands (ev): -15.6006 -15.6006 -11.2048 -11.2048 -10.8878 -10.8878 -8.1351 -8.1351 -4.4132 -4.4132 -3.0894 -3.0894 -2.9718 -2.9718 -1.2510 -1.2510 0.1272 0.1272 1.0069 1.0069 1.1390 1.1390 1.3091 1.3091 1.7446 1.7446 2.3516 2.3516 3.1580 3.1580 5.7824 5.7824 8.9108 8.9108 8.9476 8.9476 9.8387 9.8387 k = 0.4004-0.1405-0.5471 ( 11529 PWs) bands (ev): -15.6005 -15.6005 -11.1998 -11.1998 -10.8912 -10.8912 -8.1392 -8.1392 -4.4158 -4.4158 -3.0972 -3.0972 -2.9723 -2.9723 -1.2449 -1.2449 0.1421 0.1421 1.0102 1.0102 1.1220 1.1220 1.3152 1.3152 1.7417 1.7417 2.3576 2.3576 3.1760 3.1760 5.7814 5.7814 8.8647 8.8647 8.9316 8.9316 9.8475 9.8475 k = 0.5996 0.2140-0.2721 ( 11529 PWs) bands (ev): -15.6005 -15.6005 -11.1998 -11.1998 -10.8912 -10.8912 -8.1392 -8.1392 -4.4158 -4.4158 -3.0972 -3.0972 -2.9723 -2.9723 -1.2449 -1.2449 0.1421 0.1421 1.0102 1.0102 1.1220 1.1220 1.3152 1.3152 1.7417 1.7417 2.3576 2.3576 3.1760 3.1760 5.7814 5.7814 8.8647 8.8647 8.9316 8.9316 9.8475 9.8475 k = 0.5896 0.2281-0.2721 ( 11527 PWs) bands (ev): -15.6003 -15.6003 -11.1952 -11.1952 -10.8943 -10.8943 -8.1428 -8.1428 -4.4183 -4.4183 -3.1047 -3.1047 -2.9727 -2.9727 -1.2392 -1.2392 0.1583 0.1583 1.0125 1.0125 1.1049 1.1049 1.3212 1.3212 1.7381 1.7381 2.3630 2.3630 3.1926 3.1926 5.7806 5.7806 8.8209 8.8209 8.9176 8.9176 9.8499 9.8499 k = 0.5797 0.2421-0.2721 ( 11519 PWs) bands (ev): -15.6002 -15.6002 -11.1910 -11.1910 -10.8971 -10.8971 -8.1462 -8.1462 -4.4207 -4.4207 -3.1117 -3.1117 -2.9729 -2.9729 -1.2340 -1.2340 0.1755 0.1755 1.0126 1.0126 1.0891 1.0891 1.3269 1.3269 1.7339 1.7339 2.3680 2.3680 3.2078 3.2078 5.7801 5.7801 8.7804 8.7804 8.9047 8.9047 9.8471 9.8471 k = 0.5697 0.2562-0.2721 ( 11519 PWs) bands (ev): -15.6001 -15.6001 -11.1873 -11.1873 -10.8996 -10.8996 -8.1491 -8.1491 -4.4228 -4.4228 -3.1183 -3.1183 -2.9730 -2.9730 -1.2293 -1.2293 0.1931 0.1931 1.0093 1.0093 1.0766 1.0766 1.3322 1.3322 1.7294 1.7294 2.3724 2.3724 3.2215 3.2215 5.7797 5.7797 8.7438 8.7438 8.8931 8.8931 9.8403 9.8403 k = 0.5597 0.2702-0.2721 ( 11531 PWs) bands (ev): -15.6000 -15.6000 -11.1839 -11.1839 -10.9018 -10.9018 -8.1517 -8.1517 -4.4248 -4.4248 -3.1241 -3.1241 -2.9730 -2.9730 -1.2251 -1.2251 0.2105 0.2105 1.0014 1.0014 1.0690 1.0690 1.3370 1.3370 1.7248 1.7248 2.3764 2.3764 3.2336 3.2336 5.7795 5.7795 8.7115 8.7115 8.8827 8.8827 9.8312 9.8312 k = 0.5498 0.2842-0.2721 ( 11537 PWs) bands (ev): -15.5999 -15.5999 -11.1811 -11.1811 -10.9037 -10.9037 -8.1540 -8.1540 -4.4265 -4.4265 -3.1293 -3.1293 -2.9729 -2.9729 -1.2216 -1.2216 0.2271 0.2271 0.9899 0.9899 1.0658 1.0658 1.3412 1.3412 1.7205 1.7205 2.3798 2.3798 3.2440 3.2440 5.7794 5.7794 8.6837 8.6837 8.8736 8.8736 9.8213 9.8213 k = 0.5398 0.2983-0.2721 ( 11541 PWs) bands (ev): -15.5999 -15.5999 -11.1787 -11.1787 -10.9052 -10.9052 -8.1558 -8.1558 -4.4280 -4.4280 -3.1336 -3.1336 -2.9729 -2.9729 -1.2187 -1.2187 0.2421 0.2421 0.9771 0.9771 1.0653 1.0653 1.3447 1.3447 1.7165 1.7165 2.3826 2.3826 3.2526 3.2526 5.7794 5.7794 8.6606 8.6606 8.8661 8.8661 9.8117 9.8117 k = 0.5299 0.3123-0.2721 ( 11535 PWs) bands (ev): -15.5998 -15.5998 -11.1769 -11.1769 -10.9064 -10.9064 -8.1572 -8.1572 -4.4291 -4.4291 -3.1370 -3.1370 -2.9728 -2.9728 -1.2164 -1.2164 0.2548 0.2548 0.9653 0.9653 1.0659 1.0659 1.3474 1.3474 1.7132 1.7132 2.3848 2.3848 3.2594 3.2594 5.7794 5.7794 8.6425 8.6425 8.8602 8.8602 9.8035 9.8035 k = 0.5199 0.3264-0.2721 ( 11531 PWs) bands (ev): -15.5998 -15.5998 -11.1755 -11.1755 -10.9073 -10.9073 -8.1582 -8.1582 -4.4300 -4.4300 -3.1395 -3.1395 -2.9727 -2.9727 -1.2147 -1.2147 0.2645 0.2645 0.9559 0.9559 1.0668 1.0668 1.3494 1.3494 1.7107 1.7107 2.3864 2.3864 3.2643 3.2643 5.7794 5.7794 8.6294 8.6294 8.8559 8.8559 9.7971 9.7971 k = 0.5100 0.3404-0.2721 ( 11525 PWs) bands (ev): -15.5998 -15.5998 -11.1747 -11.1747 -10.9078 -10.9078 -8.1588 -8.1588 -4.4305 -4.4305 -3.1410 -3.1410 -2.9727 -2.9727 -1.2137 -1.2137 0.2706 0.2706 0.9498 0.9498 1.0675 1.0675 1.3506 1.3506 1.7092 1.7092 2.3873 2.3873 3.2673 3.2673 5.7795 5.7795 8.6215 8.6215 8.8533 8.8533 9.7931 9.7931 k = 0.5000 0.3545-0.2721 ( 11532 PWs) bands (ev): -15.5998 -15.5998 -11.1744 -11.1744 -10.9080 -10.9080 -8.1590 -8.1590 -4.4307 -4.4307 -3.1415 -3.1415 -2.9727 -2.9727 -1.2134 -1.2134 0.2727 0.2727 0.9478 0.9478 1.0677 1.0677 1.3510 1.3510 1.7087 1.7087 2.3876 2.3876 3.2683 3.2683 5.7795 5.7795 8.6189 8.6189 8.8524 8.8524 9.7918 9.7918 k = 0.5000 0.3545-0.2721 ( 11532 PWs) bands (ev): -15.5998 -15.5998 -11.1744 -11.1744 -10.9080 -10.9080 -8.1590 -8.1590 -4.4307 -4.4307 -3.1415 -3.1415 -2.9727 -2.9727 -1.2134 -1.2134 0.2727 0.2727 0.9478 0.9478 1.0677 1.0677 1.3510 1.3510 1.7087 1.7087 2.3876 2.3876 3.2683 3.2683 5.7795 5.7795 8.6189 8.6189 8.8524 8.8524 9.7918 9.7918 k = 0.5055 0.3584-0.2568 ( 11528 PWs) bands (ev): -15.5997 -15.5997 -11.1743 -11.1743 -10.9080 -10.9080 -8.1594 -8.1594 -4.4305 -4.4305 -3.1409 -3.1409 -2.9727 -2.9727 -1.2145 -1.2145 0.2722 0.2722 0.9389 0.9389 1.0754 1.0754 1.3528 1.3528 1.7086 1.7086 2.3892 2.3892 3.2680 3.2680 5.7781 5.7781 8.6220 8.6220 8.8548 8.8548 9.7933 9.7933 k = 0.5111 0.3623-0.2415 ( 11524 PWs) bands (ev): -15.5997 -15.5997 -11.1737 -11.1737 -10.9082 -10.9082 -8.1606 -8.1606 -4.4300 -4.4300 -3.1392 -3.1392 -2.9729 -2.9729 -1.2179 -1.2179 0.2708 0.2708 0.9171 0.9171 1.0941 1.0941 1.3579 1.3579 1.7085 1.7085 2.3939 2.3939 3.2672 3.2672 5.7740 5.7740 8.6313 8.6313 8.8619 8.8619 9.7978 9.7978 k = 0.5166 0.3662-0.2263 ( 11521 PWs) bands (ev): -15.5997 -15.5997 -11.1728 -11.1728 -10.9085 -10.9085 -8.1625 -8.1625 -4.4292 -4.4292 -3.1364 -3.1364 -2.9731 -2.9731 -1.2233 -1.2233 0.2686 0.2686 0.8887 0.8887 1.1174 1.1174 1.3661 1.3661 1.7084 1.7084 2.4016 2.4016 3.2658 3.2658 5.7674 5.7674 8.6467 8.6467 8.8737 8.8737 9.8053 9.8053 k = 0.5221 0.3702-0.2110 ( 11527 PWs) bands (ev): -15.5996 -15.5996 -11.1715 -11.1715 -10.9088 -10.9088 -8.1651 -8.1651 -4.4281 -4.4281 -3.1325 -3.1325 -2.9734 -2.9734 -1.2307 -1.2307 0.2654 0.2654 0.8570 0.8570 1.1424 1.1424 1.3769 1.3769 1.7081 1.7081 2.4123 2.4123 3.2639 3.2639 5.7584 5.7584 8.6680 8.6680 8.8903 8.8903 9.8158 9.8158 k = 0.5277 0.3741-0.1957 ( 11517 PWs) bands (ev): -15.5996 -15.5996 -11.1698 -11.1698 -10.9093 -10.9093 -8.1684 -8.1684 -4.4267 -4.4267 -3.1277 -3.1277 -2.9738 -2.9738 -1.2398 -1.2398 0.2615 0.2615 0.8236 0.8236 1.1679 1.1679 1.3897 1.3897 1.7079 1.7079 2.4259 2.4259 3.2615 3.2615 5.7474 5.7474 8.6948 8.6948 8.9117 8.9117 9.8293 9.8293 k = 0.5332 0.3780-0.1804 ( 11512 PWs) bands (ev): -15.5995 -15.5995 -11.1678 -11.1678 -10.9100 -10.9100 -8.1723 -8.1723 -4.4252 -4.4252 -3.1220 -3.1220 -2.9742 -2.9742 -1.2503 -1.2503 0.2567 0.2567 0.7893 0.7893 1.1934 1.1934 1.4038 1.4038 1.7075 1.7075 2.4421 2.4421 3.2587 3.2587 5.7348 5.7348 8.7269 8.7269 8.9377 8.9377 9.8457 9.8457 k = 0.5387 0.3819-0.1652 ( 11514 PWs) bands (ev): -15.5994 -15.5994 -11.1655 -11.1655 -10.9107 -10.9107 -8.1768 -8.1768 -4.4234 -4.4234 -3.1156 -3.1156 -2.9746 -2.9746 -1.2618 -1.2618 0.2512 0.2512 0.7547 0.7547 1.2187 1.2187 1.4187 1.4187 1.7072 1.7072 2.4606 2.4606 3.2555 3.2555 5.7211 5.7211 8.7638 8.7638 8.9686 8.9686 9.8650 9.8650 k = 0.5443 0.3859-0.1499 ( 11514 PWs) bands (ev): -15.5993 -15.5993 -11.1629 -11.1629 -10.9115 -10.9115 -8.1817 -8.1817 -4.4216 -4.4216 -3.1087 -3.1087 -2.9751 -2.9751 -1.2739 -1.2739 0.2451 0.2451 0.7201 0.7201 1.2436 1.2436 1.4337 1.4337 1.7068 1.7068 2.4812 2.4812 3.2521 3.2521 5.7065 5.7065 8.8050 8.8050 9.0043 9.0043 9.8871 9.8871 k = 0.5498 0.3898-0.1346 ( 11512 PWs) bands (ev): -15.5992 -15.5992 -11.1601 -11.1601 -10.9124 -10.9124 -8.1869 -8.1869 -4.4196 -4.4196 -3.1014 -3.1014 -2.9755 -2.9755 -1.2864 -1.2864 0.2384 0.2384 0.6857 0.6857 1.2682 1.2682 1.4485 1.4485 1.7065 1.7065 2.5036 2.5036 3.2485 3.2485 5.6917 5.6917 8.8500 8.8500 9.0448 9.0448 9.9120 9.9120 k = 0.5553 0.3937-0.1193 ( 11508 PWs) bands (ev): -15.5991 -15.5991 -11.1570 -11.1570 -10.9135 -10.9135 -8.1925 -8.1925 -4.4177 -4.4177 -3.0939 -3.0939 -2.9760 -2.9760 -1.2986 -1.2986 0.2310 0.2310 0.6519 0.6519 1.2922 1.2922 1.4627 1.4627 1.7061 1.7061 2.5271 2.5271 3.2448 3.2448 5.6772 5.6772 8.8983 8.8983 9.0903 9.0903 9.9396 9.9396 k = 0.5609 0.3976-0.1041 ( 11514 PWs) bands (ev): -15.5990 -15.5990 -11.1537 -11.1537 -10.9146 -10.9146 -8.1982 -8.1982 -4.4158 -4.4158 -3.0864 -3.0864 -2.9764 -2.9764 -1.3104 -1.3104 0.2232 0.2232 0.6189 0.6189 1.3155 1.3155 1.4760 1.4760 1.7058 1.7058 2.5514 2.5514 3.2412 3.2412 5.6633 5.6633 8.9492 8.9492 9.1406 9.1406 9.9699 9.9699 k = 0.5664 0.4015-0.0888 ( 11510 PWs) bands (ev): -15.5990 -15.5990 -11.1503 -11.1503 -10.9158 -10.9158 -8.2041 -8.2041 -4.4140 -4.4140 -3.0791 -3.0791 -2.9768 -2.9768 -1.3211 -1.3211 0.2150 0.2150 0.5868 0.5868 1.3380 1.3380 1.4881 1.4881 1.7056 1.7056 2.5760 2.5760 3.2378 3.2378 5.6505 5.6505 9.0020 9.0020 9.1959 9.1959 10.0027 10.0027 k = 0.5719 0.4055-0.0735 ( 11508 PWs) bands (ev): -15.5989 -15.5989 -11.1468 -11.1468 -10.9171 -10.9171 -8.2099 -8.2099 -4.4123 -4.4123 -3.0721 -3.0721 -2.9772 -2.9772 -1.3306 -1.3306 0.2064 0.2064 0.5557 0.5557 1.3596 1.3596 1.4989 1.4989 1.7054 1.7054 2.6002 2.6002 3.2348 3.2348 5.6393 5.6393 9.0561 9.0561 9.2560 9.2560 10.0379 10.0379 k = 0.5775 0.4094-0.0582 ( 11508 PWs) bands (ev): -15.5988 -15.5988 -11.1432 -11.1432 -10.9183 -10.9183 -8.2156 -8.2156 -4.4108 -4.4108 -3.0656 -3.0656 -2.9776 -2.9776 -1.3385 -1.3385 0.1974 0.1974 0.5259 0.5259 1.3801 1.3801 1.5083 1.5083 1.7054 1.7054 2.6235 2.6235 3.2323 3.2323 5.6299 5.6299 9.1109 9.1109 9.3208 9.3208 10.0753 10.0753 k = 0.5830 0.4133-0.0430 ( 11516 PWs) bands (ev): -15.5987 -15.5987 -11.1397 -11.1397 -10.9196 -10.9196 -8.2211 -8.2211 -4.4095 -4.4095 -3.0596 -3.0596 -2.9782 -2.9782 -1.3445 -1.3445 0.1882 0.1882 0.4974 0.4974 1.3993 1.3993 1.5162 1.5162 1.7055 1.7055 2.6453 2.6453 3.2305 3.2305 5.6226 5.6226 9.1657 9.1657 9.3899 9.3899 10.1148 10.1148 k = 0.5885 0.4172-0.0277 ( 11501 PWs) bands (ev): -15.5986 -15.5986 -11.1363 -11.1363 -10.9208 -10.9208 -8.2262 -8.2262 -4.4084 -4.4084 -3.0544 -3.0544 -2.9790 -2.9790 -1.3484 -1.3484 0.1787 0.1787 0.4705 0.4705 1.4173 1.4173 1.5226 1.5226 1.7057 1.7057 2.6651 2.6651 3.2294 3.2294 5.6177 5.6177 9.2197 9.2197 9.4632 9.4632 10.1557 10.1557 k = 0.5940 0.4212-0.0124 ( 11496 PWs) bands (ev): -15.5986 -15.5986 -11.1331 -11.1331 -10.9219 -10.9219 -8.2310 -8.2310 -4.4075 -4.4075 -3.0498 -3.0498 -2.9800 -2.9800 -1.3500 -1.3500 0.1692 0.1692 0.4451 0.4451 1.4338 1.4338 1.5275 1.5275 1.7061 1.7061 2.6823 2.6823 3.2292 3.2292 5.6152 5.6152 9.2723 9.2723 9.5399 9.5399 10.1967 10.1967 k = 0.5996 0.4251 0.0029 ( 11492 PWs) bands (ev): -15.5986 -15.5986 -11.1301 -11.1301 -10.9228 -10.9228 -8.2353 -8.2353 -4.4070 -4.4070 -3.0459 -3.0459 -2.9814 -2.9814 -1.3493 -1.3493 0.1595 0.1595 0.4214 0.4214 1.4486 1.4486 1.5312 1.5312 1.7068 1.7068 2.6966 2.6966 3.2299 3.2299 5.6151 5.6151 9.3224 9.3224 9.6197 9.6197 10.2176 10.2176 k = 0.5996 0.4251 0.0029 ( 11492 PWs) bands (ev): -15.5986 -15.5986 -11.1301 -11.1301 -10.9228 -10.9228 -8.2353 -8.2353 -4.4070 -4.4070 -3.0459 -3.0459 -2.9814 -2.9814 -1.3493 -1.3493 0.1595 0.1595 0.4214 0.4214 1.4486 1.4486 1.5312 1.5312 1.7068 1.7068 2.6966 2.6966 3.2299 3.2299 5.6151 5.6151 9.3224 9.3224 9.6197 9.6197 10.2176 10.2176 k = 0.5940 0.4212 0.0180 ( 11479 PWs) bands (ev): -15.5985 -15.5985 -11.1239 -11.1239 -10.9258 -10.9258 -8.2420 -8.2420 -4.4072 -4.4072 -3.0432 -3.0432 -2.9843 -2.9843 -1.3442 -1.3442 0.1411 0.1411 0.3980 0.3980 1.4631 1.4631 1.5375 1.5375 1.7116 1.7116 2.7104 2.7104 3.2411 3.2411 5.6171 5.6171 9.3646 9.3646 9.7058 9.7058 10.1793 10.1793 k = 0.5885 0.4172 0.0331 ( 11485 PWs) bands (ev): -15.5984 -15.5984 -11.1178 -11.1178 -10.9287 -10.9287 -8.2485 -8.2485 -4.4074 -4.4074 -3.0404 -3.0404 -2.9869 -2.9869 -1.3393 -1.3393 0.1225 0.1225 0.3742 0.3742 1.4779 1.4779 1.5444 1.5444 1.7166 1.7166 2.7231 2.7231 3.2517 3.2517 5.6188 5.6188 9.4107 9.4107 9.7942 9.7942 10.1388 10.1388 k = 0.5830 0.4133 0.0482 ( 11491 PWs) bands (ev): -15.5984 -15.5984 -11.1121 -11.1121 -10.9313 -10.9313 -8.2547 -8.2547 -4.4076 -4.4076 -3.0375 -3.0375 -2.9893 -2.9893 -1.3344 -1.3344 0.1037 0.1037 0.3502 0.3502 1.4924 1.4924 1.5522 1.5522 1.7218 1.7218 2.7347 2.7347 3.2618 3.2618 5.6204 5.6204 9.4603 9.4603 9.8834 9.8834 10.1012 10.1012 k = 0.5775 0.4094 0.0633 ( 11490 PWs) bands (ev): -15.5984 -15.5984 -11.1066 -11.1066 -10.9337 -10.9337 -8.2607 -8.2607 -4.4077 -4.4077 -3.0347 -3.0347 -2.9913 -2.9913 -1.3298 -1.3298 0.0848 0.0848 0.3263 0.3263 1.5063 1.5063 1.5611 1.5611 1.7273 1.7273 2.7453 2.7453 3.2712 3.2712 5.6217 5.6217 9.5131 9.5131 9.9676 9.9676 10.0722 10.0722 k = 0.5719 0.4055 0.0784 ( 11489 PWs) bands (ev): -15.5984 -15.5984 -11.1014 -11.1014 -10.9360 -10.9360 -8.2663 -8.2663 -4.4077 -4.4077 -3.0319 -3.0319 -2.9931 -2.9931 -1.3254 -1.3254 0.0660 0.0660 0.3028 0.3028 1.5188 1.5188 1.5714 1.5714 1.7331 1.7331 2.7548 2.7548 3.2801 3.2801 5.6229 5.6229 9.5682 9.5682 10.0054 10.0054 10.0933 10.0933 k = 0.5664 0.4015 0.0936 ( 11487 PWs) bands (ev): -15.5984 -15.5984 -11.0966 -11.0966 -10.9380 -10.9380 -8.2716 -8.2716 -4.4077 -4.4077 -3.0291 -3.0291 -2.9945 -2.9945 -1.3212 -1.3212 0.0474 0.0474 0.2801 0.2801 1.5295 1.5295 1.5831 1.5831 1.7391 1.7391 2.7633 2.7633 3.2883 3.2883 5.6239 5.6239 9.6244 9.6244 9.9885 9.9885 10.1728 10.1728 k = 0.5609 0.3976 0.1087 ( 11484 PWs) bands (ev): -15.5984 -15.5984 -11.0921 -11.0921 -10.9399 -10.9399 -8.2765 -8.2765 -4.4077 -4.4077 -3.0265 -3.0265 -2.9955 -2.9955 -1.3173 -1.3173 0.0291 0.0291 0.2584 0.2584 1.5385 1.5385 1.5958 1.5958 1.7455 1.7455 2.7708 2.7708 3.2958 3.2958 5.6247 5.6247 9.6793 9.6793 9.9704 9.9704 10.2581 10.2581 k = 0.5553 0.3937 0.1238 ( 11487 PWs) bands (ev): -15.5984 -15.5984 -11.0879 -11.0879 -10.9415 -10.9415 -8.2811 -8.2811 -4.4077 -4.4077 -3.0241 -3.0241 -2.9963 -2.9963 -1.3137 -1.3137 0.0113 0.0113 0.2381 0.2381 1.5460 1.5460 1.6088 1.6088 1.7522 1.7522 2.7775 2.7775 3.3026 3.3026 5.6253 5.6253 9.7283 9.7283 9.9624 9.9624 10.3402 10.3402 k = 0.5498 0.3898 0.1389 ( 11487 PWs) bands (ev): -15.5984 -15.5984 -11.0841 -11.0841 -10.9430 -10.9430 -8.2853 -8.2853 -4.4076 -4.4076 -3.0219 -3.0219 -2.9967 -2.9967 -1.3103 -1.3103 -0.0058 -0.0058 0.2192 0.2192 1.5522 1.5522 1.6215 1.6215 1.7593 1.7593 2.7833 2.7833 3.3088 3.3088 5.6258 5.6258 9.7640 9.7640 9.9726 9.9726 10.4155 10.4155 k = 0.5443 0.3859 0.1540 ( 11483 PWs) bands (ev): -15.5984 -15.5984 -11.0806 -11.0806 -10.9443 -10.9443 -8.2891 -8.2891 -4.4076 -4.4076 -3.0200 -3.0200 -2.9968 -2.9968 -1.3073 -1.3073 -0.0220 -0.0220 0.2021 0.2021 1.5575 1.5575 1.6334 1.6334 1.7667 1.7667 2.7883 2.7883 3.3142 3.3142 5.6262 5.6262 9.7811 9.7811 10.0058 10.0058 10.4808 10.4808 k = 0.5387 0.3819 0.1691 ( 11487 PWs) bands (ev): -15.5984 -15.5984 -11.0775 -11.0775 -10.9455 -10.9455 -8.2924 -8.2924 -4.4075 -4.4075 -3.0185 -3.0185 -2.9966 -2.9966 -1.3047 -1.3047 -0.0370 -0.0370 0.1868 0.1868 1.5620 1.5620 1.6440 1.6440 1.7742 1.7742 2.7926 2.7926 3.3189 3.3189 5.6264 5.6264 9.7841 9.7841 10.0570 10.0570 10.5330 10.5330 k = 0.5332 0.3780 0.1843 ( 11482 PWs) bands (ev): -15.5985 -15.5985 -11.0749 -11.0749 -10.9465 -10.9465 -8.2954 -8.2954 -4.4074 -4.4074 -3.0172 -3.0172 -2.9962 -2.9962 -1.3024 -1.3024 -0.0506 -0.0506 0.1735 0.1735 1.5659 1.5659 1.6531 1.6531 1.7816 1.7816 2.7962 2.7962 3.3230 3.3230 5.6266 5.6266 9.7804 9.7804 10.1172 10.1172 10.5702 10.5702 k = 0.5277 0.3741 0.1994 ( 11464 PWs) bands (ev): -15.5985 -15.5985 -11.0726 -11.0726 -10.9473 -10.9473 -8.2979 -8.2979 -4.4073 -4.4073 -3.0162 -3.0162 -2.9957 -2.9957 -1.3004 -1.3004 -0.0626 -0.0626 0.1622 0.1622 1.5690 1.5690 1.6607 1.6607 1.7887 1.7887 2.7991 2.7991 3.3264 3.3264 5.6267 5.6267 9.7747 9.7747 10.1802 10.1802 10.5934 10.5934 k = 0.5221 0.3702 0.2145 ( 11450 PWs) bands (ev): -15.5985 -15.5985 -11.0707 -11.0707 -10.9480 -10.9480 -8.3000 -8.3000 -4.4072 -4.4072 -3.0154 -3.0154 -2.9951 -2.9951 -1.2988 -1.2988 -0.0728 -0.0728 0.1529 0.1529 1.5716 1.5716 1.6667 1.6667 1.7950 1.7950 2.8014 2.8014 3.3292 3.3292 5.6267 5.6267 9.7691 9.7691 10.2412 10.2412 10.6070 10.6070 k = 0.5166 0.3662 0.2296 ( 11447 PWs) bands (ev): -15.5985 -15.5985 -11.0692 -11.0692 -10.9485 -10.9485 -8.3016 -8.3016 -4.4071 -4.4071 -3.0149 -3.0149 -2.9946 -2.9946 -1.2975 -1.2975 -0.0809 -0.0809 0.1456 0.1456 1.5736 1.5736 1.6713 1.6713 1.8003 1.8003 2.8032 2.8032 3.3313 3.3313 5.6267 5.6267 9.7643 9.7643 10.2961 10.2961 10.6159 10.6159 k = 0.5111 0.3623 0.2447 ( 11439 PWs) bands (ev): -15.5985 -15.5985 -11.0682 -11.0682 -10.9489 -10.9489 -8.3027 -8.3027 -4.4071 -4.4071 -3.0145 -3.0145 -2.9942 -2.9942 -1.2966 -1.2966 -0.0868 -0.0868 0.1404 0.1404 1.5750 1.5750 1.6744 1.6744 1.8043 1.8043 2.8044 2.8044 3.3328 3.3328 5.6267 5.6267 9.7609 9.7609 10.3401 10.3401 10.6228 10.6229 k = 0.5055 0.3584 0.2598 ( 11433 PWs) bands (ev): -15.5985 -15.5985 -11.0675 -11.0675 -10.9491 -10.9491 -8.3034 -8.3034 -4.4070 -4.4070 -3.0143 -3.0143 -2.9939 -2.9939 -1.2961 -1.2961 -0.0903 -0.0903 0.1373 0.1373 1.5759 1.5759 1.6763 1.6763 1.8068 1.8068 2.8051 2.8051 3.3337 3.3337 5.6267 5.6267 9.7588 9.7588 10.3686 10.3686 10.6279 10.6279 k = 0.5000 0.3545 0.2750 ( 11446 PWs) bands (ev): -15.5985 -15.5985 -11.0673 -11.0673 -10.9492 -10.9492 -8.3037 -8.3037 -4.4070 -4.4070 -3.0142 -3.0142 -2.9938 -2.9938 -1.2959 -1.2959 -0.0915 -0.0915 0.1363 0.1363 1.5762 1.5762 1.6769 1.6769 1.8077 1.8077 2.8054 2.8054 3.3340 3.3340 5.6267 5.6267 9.7581 9.7581 10.3785 10.3785 10.6298 10.6298 k = 0.5000-0.1754-0.1360 ( 11482 PWs) bands (ev): -15.6057 -15.6057 -11.3005 -11.3005 -10.8133 -10.8133 -8.0496 -8.0496 -4.3743 -4.3743 -2.9747 -2.9747 -2.9185 -2.9185 -1.5143 -1.5143 0.2246 0.2246 1.0057 1.0057 1.3514 1.3514 1.3848 1.3848 1.5203 1.5203 1.9101 1.9101 2.9937 2.9937 5.5840 5.5840 9.8436 9.8436 9.8996 9.8996 10.1726 10.1726 k = 0.5069-0.1632-0.1266 ( 11496 PWs) bands (ev): -15.6056 -15.6056 -11.3001 -11.3001 -10.8135 -10.8135 -8.0499 -8.0499 -4.3745 -4.3745 -2.9754 -2.9754 -2.9190 -2.9190 -1.5120 -1.5120 0.2247 0.2247 1.0003 1.0003 1.3536 1.3536 1.3856 1.3856 1.5200 1.5200 1.9124 1.9124 2.9940 2.9940 5.5861 5.5861 9.8435 9.8435 9.8988 9.8988 10.1669 10.1669 k = 0.5137-0.1509-0.1171 ( 11497 PWs) bands (ev): -15.6056 -15.6056 -11.2992 -11.2992 -10.8142 -10.8142 -8.0509 -8.0509 -4.3752 -4.3752 -2.9775 -2.9775 -2.9203 -2.9203 -1.5050 -1.5050 0.2252 0.2252 0.9849 0.9849 1.3571 1.3571 1.3905 1.3905 1.5190 1.5190 1.9192 1.9192 2.9946 2.9946 5.5923 5.5923 9.8431 9.8431 9.8963 9.8963 10.1502 10.1502 k = 0.5206-0.1387-0.1076 ( 11502 PWs) bands (ev): -15.6055 -15.6055 -11.2975 -11.2975 -10.8153 -10.8153 -8.0526 -8.0526 -4.3763 -4.3763 -2.9809 -2.9809 -2.9224 -2.9224 -1.4937 -1.4937 0.2259 0.2259 0.9616 0.9616 1.3563 1.3563 1.4028 1.4028 1.5175 1.5175 1.9305 1.9305 2.9957 2.9957 5.6024 5.6024 9.8424 9.8424 9.8924 9.8924 10.1240 10.1240 k = 0.5275-0.1265-0.0981 ( 11509 PWs) bands (ev): -15.6054 -15.6054 -11.2953 -11.2953 -10.8169 -10.8169 -8.0549 -8.0549 -4.3778 -4.3778 -2.9856 -2.9856 -2.9250 -2.9250 -1.4786 -1.4786 0.2270 0.2270 0.9327 0.9327 1.3508 1.3508 1.4210 1.4210 1.5157 1.5157 1.9464 1.9464 2.9972 2.9972 5.6158 5.6158 9.8409 9.8409 9.8873 9.8873 10.0906 10.0906 k = 0.5343-0.1143-0.0886 ( 11496 PWs) bands (ev): -15.6052 -15.6052 -11.2924 -11.2924 -10.8189 -10.8189 -8.0579 -8.0579 -4.3796 -4.3796 -2.9915 -2.9915 -2.9281 -2.9281 -1.4603 -1.4603 0.2284 0.2284 0.9001 0.9001 1.3423 1.3423 1.4417 1.4417 1.5137 1.5137 1.9668 1.9668 2.9991 2.9991 5.6321 5.6321 9.8379 9.8379 9.8814 9.8814 10.0527 10.0527 k = 0.5412-0.1021-0.0792 ( 11501 PWs) bands (ev): -15.6051 -15.6051 -11.2889 -11.2889 -10.8212 -10.8212 -8.0616 -8.0616 -4.3817 -4.3817 -2.9983 -2.9983 -2.9313 -2.9313 -1.4396 -1.4396 0.2301 0.2301 0.8651 0.8651 1.3320 1.3320 1.4629 1.4629 1.5118 1.5118 1.9915 1.9915 3.0014 3.0014 5.6506 5.6506 9.8319 9.8319 9.8753 9.8753 10.0134 10.0134 k = 0.5481-0.0898-0.0697 ( 11500 PWs) bands (ev): -15.6048 -15.6048 -11.2848 -11.2848 -10.8240 -10.8240 -8.0660 -8.0660 -4.3840 -4.3840 -3.0057 -3.0057 -2.9346 -2.9346 -1.4173 -1.4173 0.2323 0.2323 0.8288 0.8288 1.3207 1.3207 1.4831 1.4831 1.5102 1.5102 2.0204 2.0204 3.0040 3.0040 5.6704 5.6704 9.8203 9.8203 9.8701 9.8701 9.9765 9.9765 k = 0.5549-0.0776-0.0602 ( 11503 PWs) bands (ev): -15.6046 -15.6046 -11.2802 -11.2802 -10.8271 -10.8271 -8.0710 -8.0710 -4.3864 -4.3864 -3.0134 -3.0134 -2.9380 -2.9380 -1.3943 -1.3943 0.2350 0.2350 0.7919 0.7919 1.3093 1.3093 1.4996 1.4996 1.5111 1.5111 2.0530 2.0530 3.0070 3.0070 5.6907 5.6907 9.8002 9.8002 9.8662 9.8662 9.9463 9.9463 k = 0.5618-0.0654-0.0507 ( 11504 PWs) bands (ev): -15.6043 -15.6043 -11.2751 -11.2751 -10.8305 -10.8305 -8.0767 -8.0767 -4.3888 -4.3888 -3.0210 -3.0210 -2.9414 -2.9414 -1.3716 -1.3716 0.2381 0.2381 0.7550 0.7550 1.2983 1.2983 1.5034 1.5034 1.5234 1.5234 2.0888 2.0888 3.0105 3.0105 5.7106 5.7106 9.7710 9.7710 9.8631 9.8631 9.9255 9.9255 k = 0.5687-0.0532-0.0412 ( 11503 PWs) bands (ev): -15.6040 -15.6040 -11.2694 -11.2694 -10.8342 -10.8342 -8.0830 -8.0830 -4.3912 -4.3912 -3.0283 -3.0283 -2.9448 -2.9448 -1.3500 -1.3500 0.2418 0.2418 0.7185 0.7185 1.2887 1.2887 1.5023 1.5023 1.5391 1.5391 2.1274 2.1274 3.0143 3.0143 5.7292 5.7292 9.7352 9.7352 9.8598 9.8598 9.9139 9.9139 k = 0.5755-0.0409-0.0318 ( 11494 PWs) bands (ev): -15.6037 -15.6037 -11.2633 -11.2633 -10.8382 -10.8382 -8.0899 -8.0899 -4.3936 -4.3936 -3.0351 -3.0351 -2.9482 -2.9482 -1.3303 -1.3303 0.2460 0.2460 0.6827 0.6827 1.2809 1.2809 1.5009 1.5009 1.5540 1.5540 2.1680 2.1680 3.0187 3.0187 5.7457 5.7457 9.6962 9.6962 9.8556 9.8556 9.9095 9.9095 k = 0.5824-0.0287-0.0223 ( 11500 PWs) bands (ev): -15.6034 -15.6034 -11.2567 -11.2567 -10.8425 -10.8425 -8.0974 -8.0974 -4.3958 -4.3958 -3.0410 -3.0410 -2.9516 -2.9516 -1.3132 -1.3132 0.2507 0.2507 0.6479 0.6479 1.2756 1.2756 1.4994 1.4994 1.5676 1.5676 2.2102 2.2102 3.0236 3.0236 5.7592 5.7592 9.6568 9.6568 9.8503 9.8503 9.9104 9.9104 k = 0.5893-0.0165-0.0128 ( 11494 PWs) bands (ev): -15.6031 -15.6031 -11.2498 -11.2498 -10.8469 -10.8469 -8.1054 -8.1054 -4.3977 -4.3977 -3.0460 -3.0460 -2.9549 -2.9549 -1.2992 -1.2992 0.2558 0.2558 0.6145 0.6145 1.2732 1.2732 1.4979 1.4979 1.5803 1.5803 2.2533 2.2533 3.0292 3.0292 5.7692 5.7692 9.6188 9.6188 9.8439 9.8439 9.9151 9.9151 k = 0.5961-0.0043-0.0033 ( 11500 PWs) bands (ev): -15.6027 -15.6027 -11.2425 -11.2425 -10.8515 -10.8515 -8.1140 -8.1140 -4.3995 -4.3995 -3.0499 -3.0499 -2.9582 -2.9582 -1.2887 -1.2887 0.2610 0.2610 0.5828 0.5828 1.2740 1.2740 1.4965 1.4965 1.5919 1.5919 2.2967 2.2967 3.0355 3.0355 5.7752 5.7752 9.5829 9.5829 9.8362 9.8362 9.9227 9.9227 k = 0.6030 0.0080 0.0062 ( 11496 PWs) bands (ev): -15.6024 -15.6024 -11.2350 -11.2350 -10.8563 -10.8563 -8.1229 -8.1229 -4.4009 -4.4009 -3.0527 -3.0527 -2.9613 -2.9613 -1.2820 -1.2820 0.2660 0.2660 0.5530 0.5530 1.2783 1.2783 1.4952 1.4952 1.6028 1.6028 2.3399 2.3399 3.0427 3.0427 5.7769 5.7769 9.5497 9.5497 9.8265 9.8265 9.9330 9.9330 k = 0.6099 0.0202 0.0157 ( 11495 PWs) bands (ev): -15.6020 -15.6020 -11.2272 -11.2272 -10.8612 -10.8612 -8.1321 -8.1321 -4.4021 -4.4021 -3.0545 -3.0545 -2.9642 -2.9642 -1.2789 -1.2789 0.2703 0.2703 0.5255 0.5255 1.2860 1.2860 1.4940 1.4940 1.6130 1.6130 2.3824 2.3824 3.0508 3.0508 5.7743 5.7743 9.5194 9.5194 9.8146 9.8146 9.9458 9.9458 k = 0.6167 0.0324 0.0251 ( 11495 PWs) bands (ev): -15.6016 -15.6016 -11.2191 -11.2191 -10.8663 -10.8663 -8.1416 -8.1416 -4.4030 -4.4030 -3.0553 -3.0553 -2.9669 -2.9669 -1.2794 -1.2794 0.2733 0.2733 0.5008 0.5008 1.2970 1.2970 1.4928 1.4928 1.6226 1.6226 2.4237 2.4237 3.0598 3.0598 5.7676 5.7676 9.4920 9.4920 9.8000 9.8000 9.9611 9.9611 k = 0.6236 0.0446 0.0346 ( 11499 PWs) bands (ev): -15.6013 -15.6013 -11.2110 -11.2110 -10.8714 -10.8714 -8.1512 -8.1512 -4.4037 -4.4037 -3.0552 -3.0552 -2.9694 -2.9694 -1.2830 -1.2830 0.2743 0.2743 0.4794 0.4794 1.3111 1.3111 1.4919 1.4919 1.6317 1.6317 2.4633 2.4633 3.0700 3.0700 5.7571 5.7571 9.4674 9.4674 9.7827 9.7827 9.9788 9.9788 k = 0.6305 0.0569 0.0441 ( 11489 PWs) bands (ev): -15.6009 -15.6009 -11.2027 -11.2027 -10.8765 -10.8765 -8.1609 -8.1609 -4.4042 -4.4042 -3.0544 -3.0544 -2.9715 -2.9715 -1.2891 -1.2891 0.2727 0.2727 0.4617 0.4617 1.3276 1.3276 1.4912 1.4912 1.6403 1.6403 2.5007 2.5007 3.0813 3.0813 5.7434 5.7434 9.4454 9.4454 9.7633 9.7633 9.9989 9.9989 k = 0.6374 0.0691 0.0536 ( 11488 PWs) bands (ev): -15.6006 -15.6006 -11.1944 -11.1944 -10.8817 -10.8817 -8.1705 -8.1705 -4.4045 -4.4045 -3.0530 -3.0530 -2.9733 -2.9733 -1.2973 -1.2973 0.2680 0.2680 0.4480 0.4480 1.3460 1.3460 1.4908 1.4908 1.6485 1.6485 2.5356 2.5356 3.0937 3.0937 5.7273 5.7273 9.4260 9.4260 9.7423 9.7423 10.0213 10.0213 k = 0.6442 0.0813 0.0631 ( 11486 PWs) bands (ev): -15.6003 -15.6003 -11.1861 -11.1861 -10.8868 -10.8868 -8.1799 -8.1799 -4.4046 -4.4046 -3.0513 -3.0513 -2.9748 -2.9748 -1.3068 -1.3068 0.2601 0.2601 0.4382 0.4382 1.3654 1.3654 1.4910 1.4910 1.6563 1.6563 2.5675 2.5675 3.1072 3.1072 5.7096 5.7096 9.4089 9.4089 9.7204 9.7204 10.0459 10.0459 k = 0.6511 0.0935 0.0725 ( 11498 PWs) bands (ev): -15.6000 -15.6000 -11.1779 -11.1779 -10.8920 -10.8920 -8.1890 -8.1890 -4.4047 -4.4047 -3.0496 -3.0496 -2.9758 -2.9758 -1.3168 -1.3168 0.2497 0.2497 0.4317 0.4317 1.3848 1.3848 1.4921 1.4921 1.6638 1.6638 2.5961 2.5961 3.1217 3.1217 5.6913 5.6913 9.3940 9.3940 9.6986 9.6986 10.0723 10.0723 k = 0.6580 0.1057 0.0820 ( 11500 PWs) bands (ev): -15.5997 -15.5997 -11.1698 -11.1698 -10.8971 -10.8971 -8.1977 -8.1977 -4.4048 -4.4048 -3.0479 -3.0479 -2.9766 -2.9766 -1.3267 -1.3267 0.2373 0.2373 0.4276 0.4276 1.4030 1.4030 1.4943 1.4943 1.6709 1.6709 2.6213 2.6213 3.1370 3.1370 5.6732 5.6732 9.3809 9.3809 9.6777 9.6777 10.1001 10.1001 k = 0.6648 0.1180 0.0915 ( 11490 PWs) bands (ev): -15.5994 -15.5994 -11.1620 -11.1620 -10.9020 -10.9020 -8.2059 -8.2059 -4.4048 -4.4048 -3.0465 -3.0465 -2.9771 -2.9771 -1.3357 -1.3357 0.2239 0.2239 0.4252 0.4252 1.4187 1.4187 1.4982 1.4982 1.6777 1.6777 2.6429 2.6429 3.1530 3.1530 5.6564 5.6564 9.3695 9.3695 9.6585 9.6585 10.1286 10.1286 k = 0.6717 0.1302 0.1010 ( 11498 PWs) bands (ev): -15.5992 -15.5992 -11.1546 -11.1546 -10.9068 -10.9068 -8.2134 -8.2134 -4.4050 -4.4050 -3.0454 -3.0454 -2.9776 -2.9776 -1.3432 -1.3432 0.2100 0.2100 0.4239 0.4239 1.4309 1.4309 1.5041 1.5041 1.6841 1.6841 2.6609 2.6609 3.1693 3.1693 5.6416 5.6416 9.3594 9.3594 9.6420 9.6420 10.1568 10.1568 k = 0.6786 0.1424 0.1105 ( 11498 PWs) bands (ev): -15.5990 -15.5990 -11.1475 -11.1475 -10.9114 -10.9114 -8.2202 -8.2202 -4.4053 -4.4053 -3.0449 -3.0449 -2.9781 -2.9781 -1.3487 -1.3487 0.1964 0.1964 0.4230 0.4230 1.4393 1.4393 1.5116 1.5116 1.6903 1.6903 2.6751 2.6751 3.1855 3.1855 5.6296 5.6296 9.3501 9.3501 9.6291 9.6291 10.1832 10.1832 k = 0.6854 0.1546 0.1200 ( 11498 PWs) bands (ev): -15.5988 -15.5988 -11.1410 -11.1410 -10.9157 -10.9157 -8.2262 -8.2262 -4.4057 -4.4057 -3.0447 -3.0447 -2.9788 -2.9788 -1.3517 -1.3517 0.1832 0.1832 0.4224 0.4224 1.4445 1.4445 1.5194 1.5194 1.6961 1.6961 2.6857 2.6857 3.2013 3.2013 5.6209 5.6209 9.3412 9.3412 9.6205 9.6205 10.2063 10.2063 k = 0.6923 0.1669 0.1294 ( 11492 PWs) bands (ev): -15.5987 -15.5987 -11.1352 -11.1352 -10.9195 -10.9195 -8.2312 -8.2312 -4.4062 -4.4062 -3.0451 -3.0451 -2.9799 -2.9799 -1.3520 -1.3520 0.1708 0.1708 0.4219 0.4219 1.4473 1.4473 1.5263 1.5263 1.7016 1.7016 2.6929 2.6929 3.2162 3.2162 5.6161 5.6161 9.3321 9.3321 9.6172 9.6172 10.2232 10.2232 k = 0.6992 0.1791 0.1389 ( 11492 PWs) bands (ev): -15.5986 -15.5986 -11.1301 -11.1301 -10.9228 -10.9228 -8.2353 -8.2353 -4.4070 -4.4070 -3.0459 -3.0459 -2.9814 -2.9814 -1.3493 -1.3493 0.1595 0.1595 0.4214 0.4214 1.4486 1.4486 1.5312 1.5312 1.7068 1.7068 2.6966 2.6966 3.2299 3.2299 5.6151 5.6151 9.3224 9.3224 9.6197 9.6197 10.2176 10.2176 Writing output data file CsICl2.save init_run : 1.61s CPU 0.94s WALL ( 1 calls) electrons : 321.22s CPU 247.48s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.09s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 321.22s CPU 247.47s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.00s WALL ( 1 calls) newd : 0.72s CPU 0.38s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.38s WALL ( 245 calls) cegterg : 284.42s CPU 226.32s WALL ( 492 calls) Called by sum_band: Called by *egterg: h_psi : 193.70s CPU 135.61s WALL ( 7782 calls) s_psi : 5.65s CPU 4.32s WALL ( 7782 calls) g_psi : 0.27s CPU 0.21s WALL ( 7045 calls) cdiaghg : 89.32s CPU 81.00s WALL ( 7290 calls) cegterg:over : 9.63s CPU 8.16s WALL ( 7045 calls) cegterg:upda : 7.86s CPU 6.35s WALL ( 7045 calls) cegterg:last : 3.10s CPU 2.89s WALL ( 1141 calls) cdiaghg:chol : 3.72s CPU 3.43s WALL ( 7290 calls) cdiaghg:inve : 1.09s CPU 1.03s WALL ( 7290 calls) cdiaghg:para : 5.47s CPU 5.25s WALL ( 14580 calls) Called by h_psi: h_psi:vloc : 174.16s CPU 120.91s WALL ( 7782 calls) h_psi:vnl : 19.30s CPU 14.52s WALL ( 7782 calls) add_vuspsi : 11.73s CPU 8.57s WALL ( 7782 calls) General routines calbec : 7.55s CPU 5.92s WALL ( 7782 calls) fft : 0.07s CPU 0.04s WALL ( 15 calls) fftw : 169.94s CPU 117.76s WALL ( 497348 calls) davcio : 0.31s CPU 0.65s WALL ( 490 calls) Parallel routines fft_scatter : 107.69s CPU 81.36s WALL ( 497363 calls) PWSCF : 5m52.36s CPU 4m52.95s WALL This run was terminated on: 22:32:24 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=