Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:50:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./FeCl2.save/ file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 30 8 751 505 79 Max 40 31 9 756 519 83 Sum 1427 1107 323 27113 18479 2965 bravais-lattice index = 14 lattice parameter (alat) = 11.6305 a.u. unit-cell volume = 436.9465 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.630489 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.829688 celldm(5)= 0.829688 celldm(6)= 0.829688 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.829688 0.558227 0.000000 ) a(3) = ( 0.829688 0.253133 0.497535 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.486292 -0.911411 ) b(2) = ( 0.000000 1.791386 -0.911411 ) b(3) = ( 0.000000 0.000000 2.009909 ) 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Fe 8.00 55.84500 Fe( 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= 343 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0096154 -0.0142913 -0.0087636), wk = 0.0029155 k( 3) = ( 0.0192308 -0.0285825 -0.0175271), wk = 0.0029155 k( 4) = ( 0.0288462 -0.0428738 -0.0262907), wk = 0.0029155 k( 5) = ( 0.0384615 -0.0571651 -0.0350543), wk = 0.0029155 k( 6) = ( 0.0480769 -0.0714564 -0.0438178), wk = 0.0029155 k( 7) = ( 0.0576923 -0.0857476 -0.0525814), wk = 0.0029155 k( 8) = ( 0.0673077 -0.1000389 -0.0613450), wk = 0.0029155 k( 9) = ( 0.0769231 -0.1143302 -0.0701086), wk = 0.0029155 k( 10) = ( 0.0865385 -0.1286215 -0.0788721), wk = 0.0029155 k( 11) = ( 0.0961538 -0.1429127 -0.0876357), wk = 0.0029155 k( 12) = ( 0.1057692 -0.1572040 -0.0963993), wk = 0.0029155 k( 13) = ( 0.1153846 -0.1714953 -0.1051628), wk = 0.0029155 k( 14) = ( 0.1250000 -0.1857866 -0.1139264), wk = 0.0029155 k( 15) = ( 0.1346154 -0.2000778 -0.1226900), wk = 0.0029155 k( 16) = ( 0.1442308 -0.2143691 -0.1314535), wk = 0.0029155 k( 17) = ( 0.1538461 -0.2286604 -0.1402171), wk = 0.0029155 k( 18) = ( 0.1634615 -0.2429516 -0.1489807), wk = 0.0029155 k( 19) = ( 0.1730769 -0.2572429 -0.1577442), wk = 0.0029155 k( 20) = ( 0.1826923 -0.2715342 -0.1665078), wk = 0.0029155 k( 21) = ( 0.1923077 -0.2858255 -0.1752714), wk = 0.0029155 k( 22) = ( 0.2019231 -0.3001167 -0.1840349), wk = 0.0029155 k( 23) = ( 0.2115385 -0.3144080 -0.1927985), wk = 0.0029155 k( 24) = ( 0.2211539 -0.3286993 -0.2015621), wk = 0.0029155 k( 25) = ( 0.2307692 -0.3429906 -0.2103256), wk = 0.0029155 k( 26) = ( 0.2403846 -0.3572818 -0.2190892), wk = 0.0029155 k( 27) = ( 0.2500000 -0.3715731 -0.2278528), wk = 0.0029155 k( 28) = ( 0.2596154 -0.3858644 -0.2366163), wk = 0.0029155 k( 29) = ( 0.2692308 -0.4001556 -0.2453799), wk = 0.0029155 k( 30) = ( 0.2788462 -0.4144469 -0.2541435), wk = 0.0029155 k( 31) = ( 0.2884615 -0.4287382 -0.2629071), wk = 0.0029155 k( 32) = ( 0.2980769 -0.4430295 -0.2716706), wk = 0.0029155 k( 33) = ( 0.3076923 -0.4573207 -0.2804342), wk = 0.0029155 k( 34) = ( 0.3173077 -0.4716120 -0.2891978), wk = 0.0029155 k( 35) = ( 0.3269231 -0.4859033 -0.2979613), wk = 0.0029155 k( 36) = ( 0.3365385 -0.5001946 -0.3067249), wk = 0.0029155 k( 37) = ( 0.3461538 -0.5144858 -0.3154885), wk = 0.0029155 k( 38) = ( 0.3557692 -0.5287771 -0.3242520), wk = 0.0029155 k( 39) = ( 0.3653846 -0.5430684 -0.3330156), wk = 0.0029155 k( 40) = ( 0.3750000 -0.5573597 -0.3417792), wk = 0.0029155 k( 41) = ( 0.3846154 -0.5716509 -0.3505427), wk = 0.0029155 k( 42) = ( 0.3942308 -0.5859422 -0.3593063), wk = 0.0029155 k( 43) = ( 0.4038462 -0.6002335 -0.3680699), wk = 0.0029155 k( 44) = ( 0.4134615 -0.6145247 -0.3768334), wk = 0.0029155 k( 45) = ( 0.4230769 -0.6288160 -0.3855970), wk = 0.0029155 k( 46) = ( 0.4326923 -0.6431073 -0.3943606), wk = 0.0029155 k( 47) = ( 0.4423077 -0.6573986 -0.4031242), wk = 0.0029155 k( 48) = ( 0.4519231 -0.6716898 -0.4118877), wk = 0.0029155 k( 49) = ( 0.4615385 -0.6859811 -0.4206513), wk = 0.0029155 k( 50) = ( 0.4711538 -0.7002724 -0.4294149), wk = 0.0029155 k( 51) = ( 0.4807692 -0.7145637 -0.4381784), wk = 0.0029155 k( 52) = ( 0.4903846 -0.7288549 -0.4469420), wk = 0.0029155 k( 53) = ( 0.5000000 -0.7431462 -0.4557056), wk = 0.0029155 k( 54) = ( 0.5000000 -0.7431462 -0.4557056), wk = 0.0029155 k( 55) = ( 0.5000000 -0.7329400 -0.4723495), wk = 0.0029155 k( 56) = ( 0.5000000 -0.7227337 -0.4889934), wk = 0.0029155 k( 57) = ( 0.5000000 -0.7125275 -0.5056373), wk = 0.0029155 k( 58) = ( 0.5000000 -0.7023213 -0.5222812), wk = 0.0029155 k( 59) = ( 0.5000000 -0.6921150 -0.5389251), wk = 0.0029155 k( 60) = ( 0.5000000 -0.6819088 -0.5555690), wk = 0.0029155 k( 61) = ( 0.5000000 -0.6717026 -0.5722129), wk = 0.0029155 k( 62) = ( 0.5000000 -0.6614963 -0.5888569), wk = 0.0029155 k( 63) = ( 0.5000000 -0.6512901 -0.6055008), wk = 0.0029155 k( 64) = ( 0.5000000 -0.6410839 -0.6221447), wk = 0.0029155 k( 65) = ( 0.5000000 -0.6308776 -0.6387886), wk = 0.0029155 k( 66) = ( 0.5000000 -0.6206714 -0.6554325), wk = 0.0029155 k( 67) = ( 0.5000000 -0.6104652 -0.6720764), wk = 0.0029155 k( 68) = ( 0.5000000 -0.6002589 -0.6887203), wk = 0.0029155 k( 69) = ( 0.5000000 -0.5900527 -0.7053642), wk = 0.0029155 k( 70) = ( 0.5000000 -0.5798465 -0.7220081), wk = 0.0029155 k( 71) = ( 0.5000000 -0.5696402 -0.7386521), wk = 0.0029155 k( 72) = ( 0.5000000 -0.5594340 -0.7552960), wk = 0.0029155 k( 73) = ( 0.5000000 -0.5492278 -0.7719399), wk = 0.0029155 k( 74) = ( 0.5000000 -0.5390215 -0.7885838), wk = 0.0029155 k( 75) = ( 0.5000000 -0.5288153 -0.8052277), wk = 0.0029155 k( 76) = ( 0.5000000 -0.5186091 -0.8218716), wk = 0.0029155 k( 77) = ( 0.5000000 -0.5084028 -0.8385155), wk = 0.0029155 k( 78) = ( 0.5000000 -0.4981966 -0.8551594), wk = 0.0029155 k( 79) = ( 0.5000000 -0.4879904 -0.8718033), wk = 0.0029155 k( 80) = ( 0.5000000 -0.4777841 -0.8884473), wk = 0.0029155 k( 81) = ( 0.5000000 -0.4675779 -0.9050912), wk = 0.0029155 k( 82) = ( 0.5000000 -0.4573717 -0.9217351), wk = 0.0029155 k( 83) = ( 0.5000000 -0.4471654 -0.9383790), wk = 0.0029155 k( 84) = ( 0.5000000 -0.4369592 -0.9550229), wk = 0.0029155 k( 85) = ( 0.5000000 -0.4267530 -0.9716668), wk = 0.0029155 k( 86) = ( 0.5000000 -0.4165467 -0.9883107), wk = 0.0029155 k( 87) = ( 0.5000000 -0.4063405 -1.0049546), wk = 0.0029155 k( 88) = ( 0.8119860 -0.3111555 -0.8178676), wk = 0.0029155 k( 89) = ( 0.8063136 -0.3027245 -0.8012965), wk = 0.0029155 k( 90) = ( 0.8006411 -0.2942936 -0.7847254), wk = 0.0029155 k( 91) = ( 0.7949686 -0.2858626 -0.7681543), wk = 0.0029155 k( 92) = ( 0.7892961 -0.2774317 -0.7515832), wk = 0.0029155 k( 93) = ( 0.7836237 -0.2690007 -0.7350120), wk = 0.0029155 k( 94) = ( 0.7779512 -0.2605697 -0.7184409), wk = 0.0029155 k( 95) = ( 0.7722787 -0.2521388 -0.7018698), wk = 0.0029155 k( 96) = ( 0.7666062 -0.2437078 -0.6852987), wk = 0.0029155 k( 97) = ( 0.7609338 -0.2352769 -0.6687276), wk = 0.0029155 k( 98) = ( 0.7552613 -0.2268459 -0.6521565), wk = 0.0029155 k( 99) = ( 0.7495888 -0.2184150 -0.6355854), wk = 0.0029155 k( 100) = ( 0.7439163 -0.2099840 -0.6190143), wk = 0.0029155 k( 101) = ( 0.7382439 -0.2015531 -0.6024432), wk = 0.0029155 k( 102) = ( 0.7325714 -0.1931221 -0.5858721), wk = 0.0029155 k( 103) = ( 0.7268989 -0.1846912 -0.5693009), wk = 0.0029155 k( 104) = ( 0.7212264 -0.1762602 -0.5527298), wk = 0.0029155 k( 105) = ( 0.7155540 -0.1678293 -0.5361587), wk = 0.0029155 k( 106) = ( 0.7098815 -0.1593983 -0.5195876), wk = 0.0029155 k( 107) = ( 0.7042090 -0.1509673 -0.5030165), wk = 0.0029155 k( 108) = ( 0.6985366 -0.1425364 -0.4864454), wk = 0.0029155 k( 109) = ( 0.6928641 -0.1341054 -0.4698743), wk = 0.0029155 k( 110) = ( 0.6871916 -0.1256745 -0.4533032), wk = 0.0029155 k( 111) = ( 0.6815191 -0.1172435 -0.4367321), wk = 0.0029155 k( 112) = ( 0.6758467 -0.1088126 -0.4201610), wk = 0.0029155 k( 113) = ( 0.6701742 -0.1003816 -0.4035898), wk = 0.0029155 k( 114) = ( 0.6645017 -0.0919507 -0.3870187), wk = 0.0029155 k( 115) = ( 0.6588293 -0.0835197 -0.3704476), wk = 0.0029155 k( 116) = ( 0.6531568 -0.0750888 -0.3538765), wk = 0.0029155 k( 117) = ( 0.6474843 -0.0666578 -0.3373054), wk = 0.0029155 k( 118) = ( 0.6418118 -0.0582269 -0.3207343), wk = 0.0029155 k( 119) = ( 0.6361393 -0.0497959 -0.3041631), wk = 0.0029155 k( 120) = ( 0.6304669 -0.0413650 -0.2875920), wk = 0.0029155 k( 121) = ( 0.6247944 -0.0329340 -0.2710209), wk = 0.0029155 k( 122) = ( 0.6191219 -0.0245030 -0.2544498), wk = 0.0029155 k( 123) = ( 0.6134495 -0.0160721 -0.2378787), wk = 0.0029155 k( 124) = ( 0.6077770 -0.0076411 -0.2213076), wk = 0.0029155 k( 125) = ( 0.6021045 0.0007898 -0.2047365), wk = 0.0029155 k( 126) = ( 0.5964320 0.0092208 -0.1881654), wk = 0.0029155 k( 127) = ( 0.5907596 0.0176517 -0.1715943), wk = 0.0029155 k( 128) = ( 0.5850871 0.0260827 -0.1550232), wk = 0.0029155 k( 129) = ( 0.5794146 0.0345136 -0.1384520), wk = 0.0029155 k( 130) = ( 0.5737421 0.0429446 -0.1218809), wk = 0.0029155 k( 131) = ( 0.5680697 0.0513755 -0.1053098), wk = 0.0029155 k( 132) = ( 0.5623972 0.0598065 -0.0887387), wk = 0.0029155 k( 133) = ( 0.5567247 0.0682374 -0.0721676), wk = 0.0029155 k( 134) = ( 0.5510523 0.0766684 -0.0555965), wk = 0.0029155 k( 135) = ( 0.5453798 0.0850994 -0.0390254), wk = 0.0029155 k( 136) = ( 0.5397073 0.0935303 -0.0224543), wk = 0.0029155 k( 137) = ( 0.5340348 0.1019613 -0.0058832), wk = 0.0029155 k( 138) = ( 0.5283624 0.1103922 0.0106879), wk = 0.0029155 k( 139) = ( 0.5226899 0.1188232 0.0272591), wk = 0.0029155 k( 140) = ( 0.5170174 0.1272541 0.0438302), wk = 0.0029155 k( 141) = ( 0.5113450 0.1356851 0.0604013), wk = 0.0029155 k( 142) = ( 0.5056725 0.1441160 0.0769724), wk = 0.0029155 k( 143) = ( 0.5000000 0.1525470 0.0935435), wk = 0.0029155 k( 144) = ( 0.5000000 0.1525470 0.0935435), wk = 0.0029155 k( 145) = ( 0.4821429 0.1470989 0.0902027), wk = 0.0029155 k( 146) = ( 0.4642857 0.1416508 0.0868618), wk = 0.0029155 k( 147) = ( 0.4464286 0.1362027 0.0835210), wk = 0.0029155 k( 148) = ( 0.4285714 0.1307546 0.0801802), wk = 0.0029155 k( 149) = ( 0.4107143 0.1253064 0.0768393), wk = 0.0029155 k( 150) = ( 0.3928571 0.1198583 0.0734985), wk = 0.0029155 k( 151) = ( 0.3750000 0.1144102 0.0701576), wk = 0.0029155 k( 152) = ( 0.3571429 0.1089621 0.0668168), wk = 0.0029155 k( 153) = ( 0.3392857 0.1035140 0.0634760), wk = 0.0029155 k( 154) = ( 0.3214286 0.0980659 0.0601351), wk = 0.0029155 k( 155) = ( 0.3035714 0.0926178 0.0567943), wk = 0.0029155 k( 156) = ( 0.2857143 0.0871697 0.0534534), wk = 0.0029155 k( 157) = ( 0.2678571 0.0817216 0.0501126), wk = 0.0029155 k( 158) = ( 0.2500000 0.0762735 0.0467718), wk = 0.0029155 k( 159) = ( 0.2321429 0.0708254 0.0434309), wk = 0.0029155 k( 160) = ( 0.2142857 0.0653773 0.0400901), wk = 0.0029155 k( 161) = ( 0.1964286 0.0599292 0.0367492), wk = 0.0029155 k( 162) = ( 0.1785714 0.0544811 0.0334084), wk = 0.0029155 k( 163) = ( 0.1607143 0.0490330 0.0300676), wk = 0.0029155 k( 164) = ( 0.1428571 0.0435849 0.0267267), wk = 0.0029155 k( 165) = ( 0.1250000 0.0381367 0.0233859), wk = 0.0029155 k( 166) = ( 0.1071429 0.0326886 0.0200450), wk = 0.0029155 k( 167) = ( 0.0892857 0.0272405 0.0167042), wk = 0.0029155 k( 168) = ( 0.0714286 0.0217924 0.0133634), wk = 0.0029155 k( 169) = ( 0.0535714 0.0163443 0.0100225), wk = 0.0029155 k( 170) = ( 0.0357143 0.0108962 0.0066817), wk = 0.0029155 k( 171) = ( 0.0178571 0.0054481 0.0033408), wk = 0.0029155 k( 172) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 173) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 174) = ( 0.0056395 -0.0083819 -0.0164747), wk = 0.0029155 k( 175) = ( 0.0112789 -0.0167638 -0.0329493), wk = 0.0029155 k( 176) = ( 0.0169184 -0.0251457 -0.0494240), wk = 0.0029155 k( 177) = ( 0.0225578 -0.0335275 -0.0658987), wk = 0.0029155 k( 178) = ( 0.0281973 -0.0419094 -0.0823733), wk = 0.0029155 k( 179) = ( 0.0338367 -0.0502913 -0.0988480), wk = 0.0029155 k( 180) = ( 0.0394762 -0.0586732 -0.1153227), wk = 0.0029155 k( 181) = ( 0.0451157 -0.0670551 -0.1317973), wk = 0.0029155 k( 182) = ( 0.0507551 -0.0754370 -0.1482720), wk = 0.0029155 k( 183) = ( 0.0563946 -0.0838189 -0.1647467), wk = 0.0029155 k( 184) = ( 0.0620341 -0.0922007 -0.1812213), wk = 0.0029155 k( 185) = ( 0.0676735 -0.1005826 -0.1976960), wk = 0.0029155 k( 186) = ( 0.0733130 -0.1089645 -0.2141707), wk = 0.0029155 k( 187) = ( 0.0789524 -0.1173464 -0.2306453), wk = 0.0029155 k( 188) = ( 0.0845919 -0.1257283 -0.2471200), wk = 0.0029155 k( 189) = ( 0.0902313 -0.1341102 -0.2635947), wk = 0.0029155 k( 190) = ( 0.0958708 -0.1424920 -0.2800693), wk = 0.0029155 k( 191) = ( 0.1015103 -0.1508739 -0.2965440), wk = 0.0029155 k( 192) = ( 0.1071497 -0.1592558 -0.3130187), wk = 0.0029155 k( 193) = ( 0.1127892 -0.1676377 -0.3294933), wk = 0.0029155 k( 194) = ( 0.1184286 -0.1760196 -0.3459680), wk = 0.0029155 k( 195) = ( 0.1240681 -0.1844015 -0.3624426), wk = 0.0029155 k( 196) = ( 0.1297076 -0.1927833 -0.3789173), wk = 0.0029155 k( 197) = ( 0.1353470 -0.2011652 -0.3953920), wk = 0.0029155 k( 198) = ( 0.1409865 -0.2095471 -0.4118667), wk = 0.0029155 k( 199) = ( 0.1466259 -0.2179290 -0.4283413), wk = 0.0029155 k( 200) = ( 0.1522654 -0.2263109 -0.4448160), wk = 0.0029155 k( 201) = ( 0.1579049 -0.2346928 -0.4612907), wk = 0.0029155 k( 202) = ( 0.1635443 -0.2430747 -0.4777653), wk = 0.0029155 k( 203) = ( 0.1691838 -0.2514566 -0.4942400), wk = 0.0029155 k( 204) = ( 0.1748232 -0.2598384 -0.5107146), wk = 0.0029155 k( 205) = ( 0.1804627 -0.2682203 -0.5271893), wk = 0.0029155 k( 206) = ( 0.1861021 -0.2766022 -0.5436640), wk = 0.0029155 k( 207) = ( 0.1917416 -0.2849841 -0.5601387), wk = 0.0029155 k( 208) = ( 0.1973811 -0.2933660 -0.5766133), wk = 0.0029155 k( 209) = ( 0.2030205 -0.3017479 -0.5930880), wk = 0.0029155 k( 210) = ( 0.2086600 -0.3101297 -0.6095627), wk = 0.0029155 k( 211) = ( 0.2142994 -0.3185116 -0.6260373), wk = 0.0029155 k( 212) = ( 0.2199389 -0.3268935 -0.6425120), wk = 0.0029155 k( 213) = ( 0.2255784 -0.3352754 -0.6589866), wk = 0.0029155 k( 214) = ( 0.2312178 -0.3436573 -0.6754613), wk = 0.0029155 k( 215) = ( 0.2368573 -0.3520392 -0.6919360), wk = 0.0029155 k( 216) = ( 0.2424967 -0.3604210 -0.7084106), wk = 0.0029155 k( 217) = ( 0.2481362 -0.3688029 -0.7248853), wk = 0.0029155 k( 218) = ( 0.2537757 -0.3771848 -0.7413600), wk = 0.0029155 k( 219) = ( 0.2594151 -0.3855667 -0.7578347), wk = 0.0029155 k( 220) = ( 0.2650546 -0.3939486 -0.7743093), wk = 0.0029155 k( 221) = ( 0.2706940 -0.4023305 -0.7907840), wk = 0.0029155 k( 222) = ( 0.2763335 -0.4107124 -0.8072586), wk = 0.0029155 k( 223) = ( 0.2819729 -0.4190942 -0.8237333), wk = 0.0029155 k( 224) = ( 0.2876124 -0.4274761 -0.8402080), wk = 0.0029155 k( 225) = ( 0.2932519 -0.4358580 -0.8566826), wk = 0.0029155 k( 226) = ( 0.2988913 -0.4442399 -0.8731573), wk = 0.0029155 k( 227) = ( 0.3045308 -0.4526218 -0.8896320), wk = 0.0029155 k( 228) = ( 0.3101702 -0.4610037 -0.9061067), wk = 0.0029155 k( 229) = ( 0.3158097 -0.4693856 -0.9225813), wk = 0.0029155 k( 230) = ( 0.3214492 -0.4777674 -0.9390560), wk = 0.0029155 k( 231) = ( 0.3270886 -0.4861493 -0.9555306), wk = 0.0029155 k( 232) = ( 0.3327281 -0.4945312 -0.9720053), wk = 0.0029155 k( 233) = ( 0.3383675 -0.5029131 -0.9884800), wk = 0.0029155 k( 234) = ( 0.3440070 -0.5112950 -1.0049546), wk = 0.0029155 k( 235) = ( 0.6559930 -0.3587480 -0.9114111), wk = 0.0029155 k( 236) = ( 0.6504218 -0.3404875 -0.9114111), wk = 0.0029155 k( 237) = ( 0.6448506 -0.3222269 -0.9114111), wk = 0.0029155 k( 238) = ( 0.6392795 -0.3039664 -0.9114111), wk = 0.0029155 k( 239) = ( 0.6337083 -0.2857058 -0.9114111), wk = 0.0029155 k( 240) = ( 0.6281371 -0.2674453 -0.9114111), wk = 0.0029155 k( 241) = ( 0.6225659 -0.2491848 -0.9114111), wk = 0.0029155 k( 242) = ( 0.6169948 -0.2309243 -0.9114111), wk = 0.0029155 k( 243) = ( 0.6114236 -0.2126637 -0.9114111), wk = 0.0029155 k( 244) = ( 0.6058524 -0.1944032 -0.9114111), wk = 0.0029155 k( 245) = ( 0.6002812 -0.1761426 -0.9114111), wk = 0.0029155 k( 246) = ( 0.5947100 -0.1578821 -0.9114111), wk = 0.0029155 k( 247) = ( 0.5891389 -0.1396216 -0.9114111), wk = 0.0029155 k( 248) = ( 0.5835677 -0.1213610 -0.9114111), wk = 0.0029155 k( 249) = ( 0.5779965 -0.1031005 -0.9114111), wk = 0.0029155 k( 250) = ( 0.5724253 -0.0848400 -0.9114111), wk = 0.0029155 k( 251) = ( 0.5668541 -0.0665794 -0.9114111), wk = 0.0029155 k( 252) = ( 0.5612830 -0.0483189 -0.9114111), wk = 0.0029155 k( 253) = ( 0.5557118 -0.0300584 -0.9114111), wk = 0.0029155 k( 254) = ( 0.5501406 -0.0117978 -0.9114111), wk = 0.0029155 k( 255) = ( 0.5445694 0.0064627 -0.9114111), wk = 0.0029155 k( 256) = ( 0.5389983 0.0247232 -0.9114111), wk = 0.0029155 k( 257) = ( 0.5334271 0.0429838 -0.9114111), wk = 0.0029155 k( 258) = ( 0.5278559 0.0612443 -0.9114111), wk = 0.0029155 k( 259) = ( 0.5222847 0.0795048 -0.9114111), wk = 0.0029155 k( 260) = ( 0.5167135 0.0977654 -0.9114111), wk = 0.0029155 k( 261) = ( 0.5111424 0.1160259 -0.9114111), wk = 0.0029155 k( 262) = ( 0.5055712 0.1342864 -0.9114111), wk = 0.0029155 k( 263) = ( 0.5000000 0.1525470 -0.9114111), wk = 0.0029155 k( 264) = ( 0.5000000 0.1525470 -0.9114111), wk = 0.0029155 k( 265) = ( 0.5155993 0.1573062 -0.9020568), wk = 0.0029155 k( 266) = ( 0.5311986 0.1620655 -0.8927024), wk = 0.0029155 k( 267) = ( 0.5467979 0.1668247 -0.8833481), wk = 0.0029155 k( 268) = ( 0.5623972 0.1715840 -0.8739937), wk = 0.0029155 k( 269) = ( 0.5779965 0.1763432 -0.8646394), wk = 0.0029155 k( 270) = ( 0.5935958 0.1811025 -0.8552850), wk = 0.0029155 k( 271) = ( 0.6091951 0.1858617 -0.8459307), wk = 0.0029155 k( 272) = ( 0.6247944 0.1906210 -0.8365763), wk = 0.0029155 k( 273) = ( 0.6403937 0.1953803 -0.8272220), wk = 0.0029155 k( 274) = ( 0.6559930 0.2001395 -0.8178676), wk = 0.0029155 k( 275) = ( 0.6559930 0.2001395 -0.8178676), wk = 0.0029155 k( 276) = ( 0.6527432 0.1991480 -0.7988799), wk = 0.0029155 k( 277) = ( 0.6494933 0.1981565 -0.7798921), wk = 0.0029155 k( 278) = ( 0.6462435 0.1971650 -0.7609044), wk = 0.0029155 k( 279) = ( 0.6429936 0.1961735 -0.7419167), wk = 0.0029155 k( 280) = ( 0.6397437 0.1951820 -0.7229290), wk = 0.0029155 k( 281) = ( 0.6364939 0.1941904 -0.7039412), wk = 0.0029155 k( 282) = ( 0.6332440 0.1931989 -0.6849535), wk = 0.0029155 k( 283) = ( 0.6299942 0.1922074 -0.6659658), wk = 0.0029155 k( 284) = ( 0.6267443 0.1912159 -0.6469780), wk = 0.0029155 k( 285) = ( 0.6234945 0.1902244 -0.6279903), wk = 0.0029155 k( 286) = ( 0.6202446 0.1892329 -0.6090026), wk = 0.0029155 k( 287) = ( 0.6169948 0.1882414 -0.5900148), wk = 0.0029155 k( 288) = ( 0.6137449 0.1872499 -0.5710271), wk = 0.0029155 k( 289) = ( 0.6104951 0.1862584 -0.5520394), wk = 0.0029155 k( 290) = ( 0.6072452 0.1852668 -0.5330516), wk = 0.0029155 k( 291) = ( 0.6039953 0.1842753 -0.5140639), wk = 0.0029155 k( 292) = ( 0.6007455 0.1832838 -0.4950762), wk = 0.0029155 k( 293) = ( 0.5974956 0.1822923 -0.4760884), wk = 0.0029155 k( 294) = ( 0.5942458 0.1813008 -0.4571007), wk = 0.0029155 k( 295) = ( 0.5909959 0.1803093 -0.4381130), wk = 0.0029155 k( 296) = ( 0.5877461 0.1793178 -0.4191253), wk = 0.0029155 k( 297) = ( 0.5844962 0.1783263 -0.4001375), wk = 0.0029155 k( 298) = ( 0.5812464 0.1773348 -0.3811498), wk = 0.0029155 k( 299) = ( 0.5779965 0.1763432 -0.3621620), wk = 0.0029155 k( 300) = ( 0.5747467 0.1753517 -0.3431743), wk = 0.0029155 k( 301) = ( 0.5714968 0.1743602 -0.3241866), wk = 0.0029155 k( 302) = ( 0.5682469 0.1733687 -0.3051988), wk = 0.0029155 k( 303) = ( 0.5649971 0.1723772 -0.2862111), wk = 0.0029155 k( 304) = ( 0.5617472 0.1713857 -0.2672234), wk = 0.0029155 k( 305) = ( 0.5584974 0.1703942 -0.2482357), wk = 0.0029155 k( 306) = ( 0.5552475 0.1694027 -0.2292479), wk = 0.0029155 k( 307) = ( 0.5519977 0.1684112 -0.2102602), wk = 0.0029155 k( 308) = ( 0.5487478 0.1674196 -0.1912725), wk = 0.0029155 k( 309) = ( 0.5454980 0.1664281 -0.1722847), wk = 0.0029155 k( 310) = ( 0.5422481 0.1654366 -0.1532970), wk = 0.0029155 k( 311) = ( 0.5389983 0.1644451 -0.1343093), wk = 0.0029155 k( 312) = ( 0.5357484 0.1634536 -0.1153215), wk = 0.0029155 k( 313) = ( 0.5324985 0.1624621 -0.0963338), wk = 0.0029155 k( 314) = ( 0.5292487 0.1614706 -0.0773461), wk = 0.0029155 k( 315) = ( 0.5259988 0.1604791 -0.0583583), wk = 0.0029155 k( 316) = ( 0.5227490 0.1594876 -0.0393706), wk = 0.0029155 k( 317) = ( 0.5194991 0.1584960 -0.0203829), wk = 0.0029155 k( 318) = ( 0.5162493 0.1575045 -0.0013951), wk = 0.0029155 k( 319) = ( 0.5129994 0.1565130 0.0175926), wk = 0.0029155 k( 320) = ( 0.5097496 0.1555215 0.0365803), wk = 0.0029155 k( 321) = ( 0.5064997 0.1545300 0.0555680), wk = 0.0029155 k( 322) = ( 0.5032498 0.1535385 0.0745558), wk = 0.0029155 k( 323) = ( 0.5000000 0.1525470 0.0935435), wk = 0.0029155 k( 324) = ( 0.5000000 -0.7431462 -0.4557056), wk = 0.0029155 k( 325) = ( 0.5164203 -0.7351174 -0.4507822), wk = 0.0029155 k( 326) = ( 0.5328406 -0.7270886 -0.4458589), wk = 0.0029155 k( 327) = ( 0.5492609 -0.7190598 -0.4409355), wk = 0.0029155 k( 328) = ( 0.5656813 -0.7110311 -0.4360122), wk = 0.0029155 k( 329) = ( 0.5821016 -0.7030022 -0.4310888), wk = 0.0029155 k( 330) = ( 0.5985219 -0.6949735 -0.4261655), wk = 0.0029155 k( 331) = ( 0.6149422 -0.6869447 -0.4212422), wk = 0.0029155 k( 332) = ( 0.6313625 -0.6789159 -0.4163188), wk = 0.0029155 k( 333) = ( 0.6477829 -0.6708871 -0.4113955), wk = 0.0029155 k( 334) = ( 0.6642032 -0.6628583 -0.4064721), wk = 0.0029155 k( 335) = ( 0.6806235 -0.6548295 -0.4015488), wk = 0.0029155 k( 336) = ( 0.6970438 -0.6468007 -0.3966255), wk = 0.0029155 k( 337) = ( 0.7134641 -0.6387720 -0.3917021), wk = 0.0029155 k( 338) = ( 0.7298844 -0.6307432 -0.3867788), wk = 0.0029155 k( 339) = ( 0.7463047 -0.6227144 -0.3818554), wk = 0.0029155 k( 340) = ( 0.7627251 -0.6146856 -0.3769321), wk = 0.0029155 k( 341) = ( 0.7791454 -0.6066568 -0.3720087), wk = 0.0029155 k( 342) = ( 0.7955657 -0.5986280 -0.3670854), wk = 0.0029155 k( 343) = ( 0.8119860 -0.5905992 -0.3621620), wk = 0.0029155 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0096154 0.0000000 0.0000000), wk = 0.0029155 k( 3) = ( 0.0192308 0.0000000 0.0000000), wk = 0.0029155 k( 4) = ( 0.0288462 0.0000000 0.0000000), wk = 0.0029155 k( 5) = ( 0.0384615 0.0000000 0.0000000), wk = 0.0029155 k( 6) = ( 0.0480769 -0.0000000 -0.0000000), wk = 0.0029155 k( 7) = ( 0.0576923 0.0000000 0.0000000), wk = 0.0029155 k( 8) = ( 0.0673077 -0.0000000 0.0000000), wk = 0.0029155 k( 9) = ( 0.0769231 0.0000000 0.0000000), wk = 0.0029155 k( 10) = ( 0.0865385 0.0000000 0.0000000), wk = 0.0029155 k( 11) = ( 0.0961538 -0.0000000 -0.0000000), wk = 0.0029155 k( 12) = ( 0.1057692 0.0000000 0.0000000), wk = 0.0029155 k( 13) = ( 0.1153846 0.0000000 0.0000000), wk = 0.0029155 k( 14) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0029155 k( 15) = ( 0.1346154 -0.0000000 0.0000000), wk = 0.0029155 k( 16) = ( 0.1442308 0.0000000 0.0000000), wk = 0.0029155 k( 17) = ( 0.1538461 0.0000000 0.0000000), wk = 0.0029155 k( 18) = ( 0.1634615 -0.0000000 0.0000000), wk = 0.0029155 k( 19) = ( 0.1730769 0.0000000 0.0000000), wk = 0.0029155 k( 20) = ( 0.1826923 0.0000000 0.0000000), wk = 0.0029155 k( 21) = ( 0.1923077 -0.0000000 0.0000000), wk = 0.0029155 k( 22) = ( 0.2019231 -0.0000000 -0.0000000), wk = 0.0029155 k( 23) = ( 0.2115385 0.0000000 0.0000000), wk = 0.0029155 k( 24) = ( 0.2211539 0.0000000 0.0000000), wk = 0.0029155 k( 25) = ( 0.2307692 0.0000000 0.0000000), wk = 0.0029155 k( 26) = ( 0.2403846 0.0000000 0.0000000), wk = 0.0029155 k( 27) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0029155 k( 28) = ( 0.2596154 0.0000000 0.0000000), wk = 0.0029155 k( 29) = ( 0.2692308 0.0000000 -0.0000000), wk = 0.0029155 k( 30) = ( 0.2788462 -0.0000000 -0.0000000), wk = 0.0029155 k( 31) = ( 0.2884615 0.0000000 0.0000000), wk = 0.0029155 k( 32) = ( 0.2980769 0.0000000 0.0000000), wk = 0.0029155 k( 33) = ( 0.3076923 0.0000000 0.0000000), wk = 0.0029155 k( 34) = ( 0.3173077 0.0000000 0.0000000), wk = 0.0029155 k( 35) = ( 0.3269231 -0.0000000 0.0000000), wk = 0.0029155 k( 36) = ( 0.3365385 0.0000000 0.0000000), wk = 0.0029155 k( 37) = ( 0.3461538 0.0000000 0.0000000), wk = 0.0029155 k( 38) = ( 0.3557692 0.0000000 0.0000000), wk = 0.0029155 k( 39) = ( 0.3653846 0.0000000 0.0000000), wk = 0.0029155 k( 40) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0029155 k( 41) = ( 0.3846154 -0.0000000 0.0000000), wk = 0.0029155 k( 42) = ( 0.3942308 -0.0000000 0.0000000), wk = 0.0029155 k( 43) = ( 0.4038462 -0.0000000 0.0000000), wk = 0.0029155 k( 44) = ( 0.4134615 0.0000000 0.0000000), wk = 0.0029155 k( 45) = ( 0.4230769 0.0000000 0.0000000), wk = 0.0029155 k( 46) = ( 0.4326923 -0.0000000 0.0000000), wk = 0.0029155 k( 47) = ( 0.4423077 0.0000000 0.0000000), wk = 0.0029155 k( 48) = ( 0.4519231 -0.0000000 -0.0000000), wk = 0.0029155 k( 49) = ( 0.4615385 0.0000000 0.0000000), wk = 0.0029155 k( 50) = ( 0.4711538 0.0000000 0.0000000), wk = 0.0029155 k( 51) = ( 0.4807692 0.0000000 0.0000000), wk = 0.0029155 k( 52) = ( 0.4903846 -0.0000000 0.0000000), wk = 0.0029155 k( 53) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0029155 k( 54) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0029155 k( 55) = ( 0.5000000 0.0056974 -0.0056974), wk = 0.0029155 k( 56) = ( 0.5000000 0.0113948 -0.0113948), wk = 0.0029155 k( 57) = ( 0.5000000 0.0170922 -0.0170922), wk = 0.0029155 k( 58) = ( 0.5000000 0.0227896 -0.0227896), wk = 0.0029155 k( 59) = ( 0.5000000 0.0284870 -0.0284870), wk = 0.0029155 k( 60) = ( 0.5000000 0.0341844 -0.0341844), wk = 0.0029155 k( 61) = ( 0.5000000 0.0398817 -0.0398817), wk = 0.0029155 k( 62) = ( 0.5000000 0.0455792 -0.0455792), wk = 0.0029155 k( 63) = ( 0.5000000 0.0512765 -0.0512765), wk = 0.0029155 k( 64) = ( 0.5000000 0.0569739 -0.0569739), wk = 0.0029155 k( 65) = ( 0.5000000 0.0626713 -0.0626713), wk = 0.0029155 k( 66) = ( 0.5000000 0.0683687 -0.0683687), wk = 0.0029155 k( 67) = ( 0.5000000 0.0740661 -0.0740661), wk = 0.0029155 k( 68) = ( 0.5000000 0.0797635 -0.0797635), wk = 0.0029155 k( 69) = ( 0.5000000 0.0854609 -0.0854609), wk = 0.0029155 k( 70) = ( 0.5000000 0.0911583 -0.0911583), wk = 0.0029155 k( 71) = ( 0.5000000 0.0968557 -0.0968557), wk = 0.0029155 k( 72) = ( 0.5000000 0.1025531 -0.1025531), wk = 0.0029155 k( 73) = ( 0.5000000 0.1082505 -0.1082505), wk = 0.0029155 k( 74) = ( 0.5000000 0.1139479 -0.1139479), wk = 0.0029155 k( 75) = ( 0.5000000 0.1196453 -0.1196453), wk = 0.0029155 k( 76) = ( 0.5000000 0.1253426 -0.1253426), wk = 0.0029155 k( 77) = ( 0.5000000 0.1310401 -0.1310400), wk = 0.0029155 k( 78) = ( 0.5000000 0.1367374 -0.1367374), wk = 0.0029155 k( 79) = ( 0.5000000 0.1424348 -0.1424348), wk = 0.0029155 k( 80) = ( 0.5000000 0.1481322 -0.1481322), wk = 0.0029155 k( 81) = ( 0.5000000 0.1538296 -0.1538296), wk = 0.0029155 k( 82) = ( 0.5000000 0.1595270 -0.1595270), wk = 0.0029155 k( 83) = ( 0.5000000 0.1652244 -0.1652244), wk = 0.0029155 k( 84) = ( 0.5000000 0.1709218 -0.1709218), wk = 0.0029155 k( 85) = ( 0.5000000 0.1766192 -0.1766192), wk = 0.0029155 k( 86) = ( 0.5000000 0.1823166 -0.1823166), wk = 0.0029155 k( 87) = ( 0.5000000 0.1880140 -0.1880140), wk = 0.0029155 k( 88) = ( 0.8119860 0.5000000 0.1880140), wk = 0.0029155 k( 89) = ( 0.8063136 0.5000000 0.1936865), wk = 0.0029155 k( 90) = ( 0.8006411 0.5000000 0.1993589), wk = 0.0029155 k( 91) = ( 0.7949686 0.5000000 0.2050314), wk = 0.0029155 k( 92) = ( 0.7892961 0.5000000 0.2107039), wk = 0.0029155 k( 93) = ( 0.7836237 0.5000000 0.2163764), wk = 0.0029155 k( 94) = ( 0.7779512 0.5000000 0.2220488), wk = 0.0029155 k( 95) = ( 0.7722787 0.5000000 0.2277213), wk = 0.0029155 k( 96) = ( 0.7666062 0.5000000 0.2333938), wk = 0.0029155 k( 97) = ( 0.7609338 0.5000000 0.2390662), wk = 0.0029155 k( 98) = ( 0.7552613 0.5000000 0.2447387), wk = 0.0029155 k( 99) = ( 0.7495888 0.5000000 0.2504112), wk = 0.0029155 k( 100) = ( 0.7439163 0.5000000 0.2560837), wk = 0.0029155 k( 101) = ( 0.7382439 0.5000000 0.2617561), wk = 0.0029155 k( 102) = ( 0.7325714 0.5000000 0.2674286), wk = 0.0029155 k( 103) = ( 0.7268989 0.5000000 0.2731011), wk = 0.0029155 k( 104) = ( 0.7212264 0.5000000 0.2787736), wk = 0.0029155 k( 105) = ( 0.7155540 0.5000000 0.2844460), wk = 0.0029155 k( 106) = ( 0.7098815 0.5000000 0.2901185), wk = 0.0029155 k( 107) = ( 0.7042090 0.5000000 0.2957910), wk = 0.0029155 k( 108) = ( 0.6985366 0.5000000 0.3014634), wk = 0.0029155 k( 109) = ( 0.6928641 0.5000000 0.3071359), wk = 0.0029155 k( 110) = ( 0.6871916 0.5000000 0.3128084), wk = 0.0029155 k( 111) = ( 0.6815191 0.5000000 0.3184809), wk = 0.0029155 k( 112) = ( 0.6758467 0.5000000 0.3241533), wk = 0.0029155 k( 113) = ( 0.6701742 0.5000000 0.3298258), wk = 0.0029155 k( 114) = ( 0.6645017 0.5000000 0.3354983), wk = 0.0029155 k( 115) = ( 0.6588293 0.5000000 0.3411708), wk = 0.0029155 k( 116) = ( 0.6531568 0.5000000 0.3468432), wk = 0.0029155 k( 117) = ( 0.6474843 0.5000000 0.3525157), wk = 0.0029155 k( 118) = ( 0.6418118 0.5000000 0.3581882), wk = 0.0029155 k( 119) = ( 0.6361393 0.5000000 0.3638607), wk = 0.0029155 k( 120) = ( 0.6304669 0.5000000 0.3695331), wk = 0.0029155 k( 121) = ( 0.6247944 0.5000000 0.3752056), wk = 0.0029155 k( 122) = ( 0.6191219 0.5000000 0.3808781), wk = 0.0029155 k( 123) = ( 0.6134495 0.5000000 0.3865505), wk = 0.0029155 k( 124) = ( 0.6077770 0.5000000 0.3922230), wk = 0.0029155 k( 125) = ( 0.6021045 0.5000000 0.3978955), wk = 0.0029155 k( 126) = ( 0.5964320 0.5000000 0.4035680), wk = 0.0029155 k( 127) = ( 0.5907596 0.5000000 0.4092404), wk = 0.0029155 k( 128) = ( 0.5850871 0.5000000 0.4149129), wk = 0.0029155 k( 129) = ( 0.5794146 0.5000000 0.4205854), wk = 0.0029155 k( 130) = ( 0.5737421 0.5000000 0.4262579), wk = 0.0029155 k( 131) = ( 0.5680697 0.5000000 0.4319303), wk = 0.0029155 k( 132) = ( 0.5623972 0.5000000 0.4376028), wk = 0.0029155 k( 133) = ( 0.5567247 0.5000000 0.4432753), wk = 0.0029155 k( 134) = ( 0.5510523 0.5000000 0.4489477), wk = 0.0029155 k( 135) = ( 0.5453798 0.5000000 0.4546202), wk = 0.0029155 k( 136) = ( 0.5397073 0.5000000 0.4602927), wk = 0.0029155 k( 137) = ( 0.5340348 0.5000000 0.4659652), wk = 0.0029155 k( 138) = ( 0.5283624 0.5000000 0.4716376), wk = 0.0029155 k( 139) = ( 0.5226899 0.5000000 0.4773101), wk = 0.0029155 k( 140) = ( 0.5170174 0.5000000 0.4829826), wk = 0.0029155 k( 141) = ( 0.5113450 0.5000000 0.4886550), wk = 0.0029155 k( 142) = ( 0.5056725 0.5000000 0.4943275), wk = 0.0029155 k( 143) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029155 k( 144) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029155 k( 145) = ( 0.4821429 0.4821429 0.4821429), wk = 0.0029155 k( 146) = ( 0.4642857 0.4642857 0.4642857), wk = 0.0029155 k( 147) = ( 0.4464286 0.4464286 0.4464286), wk = 0.0029155 k( 148) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0029155 k( 149) = ( 0.4107143 0.4107143 0.4107143), wk = 0.0029155 k( 150) = ( 0.3928571 0.3928571 0.3928571), wk = 0.0029155 k( 151) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0029155 k( 152) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0029155 k( 153) = ( 0.3392857 0.3392857 0.3392857), wk = 0.0029155 k( 154) = ( 0.3214286 0.3214286 0.3214286), wk = 0.0029155 k( 155) = ( 0.3035714 0.3035714 0.3035714), wk = 0.0029155 k( 156) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0029155 k( 157) = ( 0.2678571 0.2678571 0.2678571), wk = 0.0029155 k( 158) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029155 k( 159) = ( 0.2321429 0.2321429 0.2321429), wk = 0.0029155 k( 160) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0029155 k( 161) = ( 0.1964286 0.1964286 0.1964286), wk = 0.0029155 k( 162) = ( 0.1785714 0.1785714 0.1785714), wk = 0.0029155 k( 163) = ( 0.1607143 0.1607143 0.1607143), wk = 0.0029155 k( 164) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0029155 k( 165) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0029155 k( 166) = ( 0.1071429 0.1071429 0.1071429), wk = 0.0029155 k( 167) = ( 0.0892857 0.0892857 0.0892857), wk = 0.0029155 k( 168) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0029155 k( 169) = ( 0.0535714 0.0535714 0.0535714), wk = 0.0029155 k( 170) = ( 0.0357143 0.0357143 0.0357143), wk = 0.0029155 k( 171) = ( 0.0178571 0.0178571 0.0178571), wk = 0.0029155 k( 172) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 173) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 174) = ( 0.0056395 0.0000000 -0.0056395), wk = 0.0029155 k( 175) = ( 0.0112789 0.0000000 -0.0112789), wk = 0.0029155 k( 176) = ( 0.0169184 0.0000000 -0.0169184), wk = 0.0029155 k( 177) = ( 0.0225578 0.0000000 -0.0225578), wk = 0.0029155 k( 178) = ( 0.0281973 -0.0000000 -0.0281973), wk = 0.0029155 k( 179) = ( 0.0338367 -0.0000000 -0.0338367), wk = 0.0029155 k( 180) = ( 0.0394762 -0.0000000 -0.0394762), wk = 0.0029155 k( 181) = ( 0.0451157 -0.0000000 -0.0451157), wk = 0.0029155 k( 182) = ( 0.0507551 0.0000000 -0.0507551), wk = 0.0029155 k( 183) = ( 0.0563946 0.0000000 -0.0563946), wk = 0.0029155 k( 184) = ( 0.0620341 0.0000000 -0.0620340), wk = 0.0029155 k( 185) = ( 0.0676735 0.0000000 -0.0676735), wk = 0.0029155 k( 186) = ( 0.0733130 0.0000000 -0.0733130), wk = 0.0029155 k( 187) = ( 0.0789524 -0.0000000 -0.0789524), wk = 0.0029155 k( 188) = ( 0.0845919 0.0000000 -0.0845919), wk = 0.0029155 k( 189) = ( 0.0902313 -0.0000000 -0.0902313), wk = 0.0029155 k( 190) = ( 0.0958708 0.0000000 -0.0958708), wk = 0.0029155 k( 191) = ( 0.1015103 0.0000000 -0.1015103), wk = 0.0029155 k( 192) = ( 0.1071497 -0.0000000 -0.1071497), wk = 0.0029155 k( 193) = ( 0.1127892 0.0000000 -0.1127892), wk = 0.0029155 k( 194) = ( 0.1184286 0.0000000 -0.1184286), wk = 0.0029155 k( 195) = ( 0.1240681 -0.0000000 -0.1240681), wk = 0.0029155 k( 196) = ( 0.1297076 0.0000000 -0.1297076), wk = 0.0029155 k( 197) = ( 0.1353470 -0.0000000 -0.1353470), wk = 0.0029155 k( 198) = ( 0.1409865 0.0000000 -0.1409865), wk = 0.0029155 k( 199) = ( 0.1466259 0.0000000 -0.1466259), wk = 0.0029155 k( 200) = ( 0.1522654 0.0000000 -0.1522654), wk = 0.0029155 k( 201) = ( 0.1579049 0.0000000 -0.1579049), wk = 0.0029155 k( 202) = ( 0.1635443 -0.0000000 -0.1635443), wk = 0.0029155 k( 203) = ( 0.1691838 -0.0000000 -0.1691838), wk = 0.0029155 k( 204) = ( 0.1748232 -0.0000000 -0.1748232), wk = 0.0029155 k( 205) = ( 0.1804627 -0.0000000 -0.1804627), wk = 0.0029155 k( 206) = ( 0.1861021 0.0000000 -0.1861021), wk = 0.0029155 k( 207) = ( 0.1917416 0.0000000 -0.1917416), wk = 0.0029155 k( 208) = ( 0.1973811 0.0000000 -0.1973811), wk = 0.0029155 k( 209) = ( 0.2030205 0.0000000 -0.2030205), wk = 0.0029155 k( 210) = ( 0.2086600 -0.0000000 -0.2086600), wk = 0.0029155 k( 211) = ( 0.2142994 -0.0000000 -0.2142994), wk = 0.0029155 k( 212) = ( 0.2199389 0.0000000 -0.2199389), wk = 0.0029155 k( 213) = ( 0.2255784 0.0000000 -0.2255784), wk = 0.0029155 k( 214) = ( 0.2312178 0.0000000 -0.2312178), wk = 0.0029155 k( 215) = ( 0.2368573 0.0000000 -0.2368573), wk = 0.0029155 k( 216) = ( 0.2424967 0.0000000 -0.2424967), wk = 0.0029155 k( 217) = ( 0.2481362 0.0000000 -0.2481362), wk = 0.0029155 k( 218) = ( 0.2537757 -0.0000000 -0.2537757), wk = 0.0029155 k( 219) = ( 0.2594151 -0.0000000 -0.2594151), wk = 0.0029155 k( 220) = ( 0.2650546 0.0000000 -0.2650546), wk = 0.0029155 k( 221) = ( 0.2706940 0.0000000 -0.2706940), wk = 0.0029155 k( 222) = ( 0.2763335 0.0000000 -0.2763335), wk = 0.0029155 k( 223) = ( 0.2819729 0.0000000 -0.2819729), wk = 0.0029155 k( 224) = ( 0.2876124 0.0000000 -0.2876124), wk = 0.0029155 k( 225) = ( 0.2932519 0.0000000 -0.2932519), wk = 0.0029155 k( 226) = ( 0.2988913 0.0000000 -0.2988913), wk = 0.0029155 k( 227) = ( 0.3045308 0.0000000 -0.3045308), wk = 0.0029155 k( 228) = ( 0.3101702 0.0000000 -0.3101702), wk = 0.0029155 k( 229) = ( 0.3158097 0.0000000 -0.3158097), wk = 0.0029155 k( 230) = ( 0.3214492 -0.0000000 -0.3214492), wk = 0.0029155 k( 231) = ( 0.3270886 -0.0000000 -0.3270886), wk = 0.0029155 k( 232) = ( 0.3327281 -0.0000000 -0.3327281), wk = 0.0029155 k( 233) = ( 0.3383675 -0.0000000 -0.3383675), wk = 0.0029155 k( 234) = ( 0.3440070 0.0000000 -0.3440070), wk = 0.0029155 k( 235) = ( 0.6559930 0.3440070 -0.0000000), wk = 0.0029155 k( 236) = ( 0.6504218 0.3495782 -0.0000000), wk = 0.0029155 k( 237) = ( 0.6448506 0.3551493 0.0000000), wk = 0.0029155 k( 238) = ( 0.6392795 0.3607205 0.0000000), wk = 0.0029155 k( 239) = ( 0.6337083 0.3662917 0.0000000), wk = 0.0029155 k( 240) = ( 0.6281371 0.3718629 -0.0000000), wk = 0.0029155 k( 241) = ( 0.6225659 0.3774341 -0.0000000), wk = 0.0029155 k( 242) = ( 0.6169948 0.3830052 -0.0000000), wk = 0.0029155 k( 243) = ( 0.6114236 0.3885764 0.0000000), wk = 0.0029155 k( 244) = ( 0.6058524 0.3941476 0.0000000), wk = 0.0029155 k( 245) = ( 0.6002812 0.3997188 0.0000000), wk = 0.0029155 k( 246) = ( 0.5947100 0.4052900 0.0000000), wk = 0.0029155 k( 247) = ( 0.5891389 0.4108611 0.0000000), wk = 0.0029155 k( 248) = ( 0.5835677 0.4164323 0.0000000), wk = 0.0029155 k( 249) = ( 0.5779965 0.4220035 -0.0000000), wk = 0.0029155 k( 250) = ( 0.5724253 0.4275747 0.0000000), wk = 0.0029155 k( 251) = ( 0.5668541 0.4331458 -0.0000000), wk = 0.0029155 k( 252) = ( 0.5612830 0.4387170 0.0000000), wk = 0.0029155 k( 253) = ( 0.5557118 0.4442882 -0.0000000), wk = 0.0029155 k( 254) = ( 0.5501406 0.4498594 0.0000000), wk = 0.0029155 k( 255) = ( 0.5445694 0.4554306 -0.0000000), wk = 0.0029155 k( 256) = ( 0.5389983 0.4610017 -0.0000000), wk = 0.0029155 k( 257) = ( 0.5334271 0.4665729 -0.0000000), wk = 0.0029155 k( 258) = ( 0.5278559 0.4721441 -0.0000000), wk = 0.0029155 k( 259) = ( 0.5222847 0.4777153 0.0000000), wk = 0.0029155 k( 260) = ( 0.5167135 0.4832865 -0.0000000), wk = 0.0029155 k( 261) = ( 0.5111424 0.4888576 -0.0000000), wk = 0.0029155 k( 262) = ( 0.5055712 0.4944288 0.0000000), wk = 0.0029155 k( 263) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0029155 k( 264) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0029155 k( 265) = ( 0.5155993 0.5155993 0.0188014), wk = 0.0029155 k( 266) = ( 0.5311986 0.5311986 0.0376028), wk = 0.0029155 k( 267) = ( 0.5467979 0.5467979 0.0564042), wk = 0.0029155 k( 268) = ( 0.5623972 0.5623972 0.0752056), wk = 0.0029155 k( 269) = ( 0.5779965 0.5779965 0.0940070), wk = 0.0029155 k( 270) = ( 0.5935958 0.5935958 0.1128084), wk = 0.0029155 k( 271) = ( 0.6091951 0.6091951 0.1316098), wk = 0.0029155 k( 272) = ( 0.6247944 0.6247944 0.1504112), wk = 0.0029155 k( 273) = ( 0.6403937 0.6403937 0.1692126), wk = 0.0029155 k( 274) = ( 0.6559930 0.6559930 0.1880140), wk = 0.0029155 k( 275) = ( 0.6559930 0.6559930 0.1880140), wk = 0.0029155 k( 276) = ( 0.6527432 0.6527432 0.1945137), wk = 0.0029155 k( 277) = ( 0.6494933 0.6494933 0.2010134), wk = 0.0029155 k( 278) = ( 0.6462435 0.6462435 0.2075131), wk = 0.0029155 k( 279) = ( 0.6429936 0.6429936 0.2140128), wk = 0.0029155 k( 280) = ( 0.6397437 0.6397437 0.2205125), wk = 0.0029155 k( 281) = ( 0.6364939 0.6364939 0.2270122), wk = 0.0029155 k( 282) = ( 0.6332440 0.6332440 0.2335119), wk = 0.0029155 k( 283) = ( 0.6299942 0.6299942 0.2400117), wk = 0.0029155 k( 284) = ( 0.6267443 0.6267443 0.2465114), wk = 0.0029155 k( 285) = ( 0.6234945 0.6234945 0.2530111), wk = 0.0029155 k( 286) = ( 0.6202446 0.6202446 0.2595108), wk = 0.0029155 k( 287) = ( 0.6169948 0.6169948 0.2660105), wk = 0.0029155 k( 288) = ( 0.6137449 0.6137449 0.2725102), wk = 0.0029155 k( 289) = ( 0.6104951 0.6104951 0.2790099), wk = 0.0029155 k( 290) = ( 0.6072452 0.6072452 0.2855096), wk = 0.0029155 k( 291) = ( 0.6039953 0.6039953 0.2920093), wk = 0.0029155 k( 292) = ( 0.6007455 0.6007455 0.2985090), wk = 0.0029155 k( 293) = ( 0.5974956 0.5974956 0.3050087), wk = 0.0029155 k( 294) = ( 0.5942458 0.5942458 0.3115085), wk = 0.0029155 k( 295) = ( 0.5909959 0.5909959 0.3180082), wk = 0.0029155 k( 296) = ( 0.5877461 0.5877461 0.3245079), wk = 0.0029155 k( 297) = ( 0.5844962 0.5844962 0.3310076), wk = 0.0029155 k( 298) = ( 0.5812464 0.5812464 0.3375073), wk = 0.0029155 k( 299) = ( 0.5779965 0.5779965 0.3440070), wk = 0.0029155 k( 300) = ( 0.5747467 0.5747467 0.3505067), wk = 0.0029155 k( 301) = ( 0.5714968 0.5714968 0.3570064), wk = 0.0029155 k( 302) = ( 0.5682469 0.5682469 0.3635061), wk = 0.0029155 k( 303) = ( 0.5649971 0.5649971 0.3700058), wk = 0.0029155 k( 304) = ( 0.5617472 0.5617472 0.3765055), wk = 0.0029155 k( 305) = ( 0.5584974 0.5584974 0.3830052), wk = 0.0029155 k( 306) = ( 0.5552475 0.5552475 0.3895050), wk = 0.0029155 k( 307) = ( 0.5519977 0.5519977 0.3960047), wk = 0.0029155 k( 308) = ( 0.5487478 0.5487478 0.4025044), wk = 0.0029155 k( 309) = ( 0.5454980 0.5454980 0.4090041), wk = 0.0029155 k( 310) = ( 0.5422481 0.5422481 0.4155038), wk = 0.0029155 k( 311) = ( 0.5389983 0.5389983 0.4220035), wk = 0.0029155 k( 312) = ( 0.5357484 0.5357484 0.4285032), wk = 0.0029155 k( 313) = ( 0.5324985 0.5324985 0.4350029), wk = 0.0029155 k( 314) = ( 0.5292487 0.5292487 0.4415026), wk = 0.0029155 k( 315) = ( 0.5259988 0.5259988 0.4480023), wk = 0.0029155 k( 316) = ( 0.5227490 0.5227490 0.4545020), wk = 0.0029155 k( 317) = ( 0.5194991 0.5194991 0.4610018), wk = 0.0029155 k( 318) = ( 0.5162493 0.5162493 0.4675015), wk = 0.0029155 k( 319) = ( 0.5129994 0.5129994 0.4740012), wk = 0.0029155 k( 320) = ( 0.5097496 0.5097496 0.4805009), wk = 0.0029155 k( 321) = ( 0.5064997 0.5064997 0.4870006), wk = 0.0029155 k( 322) = ( 0.5032498 0.5032498 0.4935003), wk = 0.0029155 k( 323) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029155 k( 324) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0029155 k( 325) = ( 0.5164203 0.0181056 0.0181056), wk = 0.0029155 k( 326) = ( 0.5328406 0.0362113 0.0362113), wk = 0.0029155 k( 327) = ( 0.5492609 0.0543169 0.0543169), wk = 0.0029155 k( 328) = ( 0.5656813 0.0724225 0.0724225), wk = 0.0029155 k( 329) = ( 0.5821016 0.0905282 0.0905282), wk = 0.0029155 k( 330) = ( 0.5985219 0.1086338 0.1086338), wk = 0.0029155 k( 331) = ( 0.6149422 0.1267394 0.1267394), wk = 0.0029155 k( 332) = ( 0.6313625 0.1448451 0.1448451), wk = 0.0029155 k( 333) = ( 0.6477829 0.1629507 0.1629507), wk = 0.0029155 k( 334) = ( 0.6642032 0.1810563 0.1810563), wk = 0.0029155 k( 335) = ( 0.6806235 0.1991619 0.1991619), wk = 0.0029155 k( 336) = ( 0.6970438 0.2172676 0.2172676), wk = 0.0029155 k( 337) = ( 0.7134641 0.2353732 0.2353732), wk = 0.0029155 k( 338) = ( 0.7298844 0.2534788 0.2534788), wk = 0.0029155 k( 339) = ( 0.7463047 0.2715845 0.2715845), wk = 0.0029155 k( 340) = ( 0.7627251 0.2896901 0.2896901), wk = 0.0029155 k( 341) = ( 0.7791454 0.3077957 0.3077957), wk = 0.0029155 k( 342) = ( 0.7955657 0.3259014 0.3259014), wk = 0.0029155 k( 343) = ( 0.8119860 0.3440070 0.3440070), wk = 0.0029155 Dense grid: 27113 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 18479 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 134, 30) NL pseudopotentials 0.10 Mb ( 67, 102) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 752) G-vector shells 0.01 Mb ( 657) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.25 Mb ( 134, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.09 Mb ( 102, 2, 30) Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : ./FeCl2.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.1 secs Computing kpt #: 2 total cpu time spent up to now is 3.3 secs Computing kpt #: 3 total cpu time spent up to now is 3.6 secs Computing kpt #: 4 total cpu time spent up to now is 3.8 secs Computing kpt #: 5 total cpu time spent up to now is 4.0 secs Computing kpt #: 6 total cpu time spent up to now is 4.2 secs Computing kpt #: 7 total cpu time spent up to now is 4.4 secs Computing kpt #: 8 total cpu time spent up to now is 4.7 secs Computing kpt #: 9 total cpu time spent up to now is 4.9 secs Computing kpt #: 10 total cpu time spent up to now is 5.1 secs Computing kpt #: 11 total cpu time spent up to now is 5.3 secs Computing kpt #: 12 total cpu time spent up to now is 5.5 secs Computing kpt #: 13 total cpu time spent up to now is 5.8 secs Computing kpt #: 14 total cpu time spent up to now is 6.0 secs Computing kpt #: 15 total cpu time spent up to now is 6.2 secs Computing kpt #: 16 total cpu time spent up to now is 6.5 secs Computing kpt #: 17 total cpu time spent up to now is 6.7 secs Computing kpt #: 18 total cpu time spent up to now is 7.0 secs Computing kpt #: 19 total cpu time spent up to now is 7.2 secs Computing kpt #: 20 total cpu time spent up to now is 7.5 secs Computing kpt #: 21 total cpu time spent up to now is 7.7 secs Computing kpt #: 22 total cpu time spent up to now is 8.0 secs Computing kpt #: 23 total cpu time spent up to now is 8.2 secs Computing kpt #: 24 total cpu time spent up to now is 8.4 secs Computing kpt #: 25 total cpu time spent up to now is 8.7 secs Computing kpt #: 26 total cpu time spent up to now is 8.9 secs Computing kpt #: 27 total cpu time spent up to now is 9.2 secs Computing kpt #: 28 total cpu time spent up to now is 9.4 secs Computing kpt #: 29 total cpu time spent up to now is 9.7 secs Computing kpt #: 30 total cpu time spent up to now is 9.9 secs Computing kpt #: 31 total cpu time spent up to now is 10.1 secs Computing kpt #: 32 total cpu time spent up to now is 10.4 secs Computing kpt #: 33 total cpu time spent up to now is 10.6 secs Computing kpt #: 34 total cpu time spent up to now is 10.8 secs Computing kpt #: 35 total cpu time spent up to now is 11.1 secs Computing kpt #: 36 total cpu time spent up to now is 11.3 secs Computing kpt #: 37 total cpu time spent up to now is 11.5 secs Computing kpt #: 38 total cpu time spent up to now is 11.8 secs Computing kpt #: 39 total cpu time spent up to now is 12.0 secs Computing kpt #: 40 total cpu time spent up to now is 12.2 secs Computing kpt #: 41 total cpu time spent up to now is 12.5 secs Computing kpt #: 42 total cpu time spent up to now is 12.7 secs Computing kpt #: 43 total cpu time spent up to now is 13.0 secs Computing kpt #: 44 total cpu time spent up to now is 13.2 secs Computing kpt #: 45 total cpu time spent up to now is 13.4 secs Computing kpt #: 46 total cpu time spent up to now is 13.7 secs Computing kpt #: 47 total cpu time spent up to now is 13.9 secs Computing kpt #: 48 total cpu time spent up to now is 14.1 secs Computing kpt #: 49 total cpu time spent up to now is 14.4 secs Computing kpt #: 50 total cpu time spent up to now is 14.6 secs Computing kpt #: 51 total cpu time spent up to now is 14.8 secs Computing kpt #: 52 total cpu time spent up to now is 15.1 secs Computing kpt #: 53 total cpu time spent up to now is 15.3 secs Computing kpt #: 54 total cpu time spent up to now is 15.5 secs Computing kpt #: 55 total cpu time spent up to now is 15.7 secs Computing kpt #: 56 total cpu time spent up to now is 16.0 secs Computing kpt #: 57 total cpu time spent up to now is 16.2 secs Computing kpt #: 58 total cpu time spent up to now is 16.4 secs Computing kpt #: 59 total cpu time spent up to now is 16.7 secs Computing kpt #: 60 total cpu time spent up to now is 16.9 secs Computing kpt #: 61 total cpu time spent up to now is 17.1 secs Computing kpt #: 62 total cpu time spent up to now is 17.4 secs Computing kpt #: 63 total cpu time spent up to now is 17.6 secs Computing kpt #: 64 total cpu time spent up to now is 17.9 secs Computing kpt #: 65 total cpu time spent up to now is 18.1 secs Computing kpt #: 66 total cpu time spent up to now is 18.4 secs Computing kpt #: 67 total cpu time spent up to now is 18.6 secs Computing kpt #: 68 total cpu time spent up to now is 18.9 secs Computing kpt #: 69 total cpu time spent up to now is 19.1 secs Computing kpt #: 70 total cpu time spent up to now is 19.4 secs Computing kpt #: 71 total cpu time spent up to now is 19.6 secs Computing kpt #: 72 total cpu time spent up to now is 19.8 secs Computing kpt #: 73 total cpu time spent up to now is 20.1 secs Computing kpt #: 74 total cpu time spent up to now is 20.3 secs Computing kpt #: 75 total cpu time spent up to now is 20.6 secs Computing kpt #: 76 total cpu time spent up to now is 20.9 secs Computing kpt #: 77 total cpu time spent up to now is 21.1 secs Computing kpt #: 78 total cpu time spent up to now is 21.4 secs Computing kpt #: 79 total cpu time spent up to now is 21.6 secs Computing kpt #: 80 total cpu time spent up to now is 21.9 secs Computing kpt #: 81 total cpu time spent up to now is 22.2 secs Computing kpt #: 82 total cpu time spent up to now is 22.4 secs Computing kpt #: 83 total cpu time spent up to now is 22.7 secs Computing kpt #: 84 total cpu time spent up to now is 23.0 secs Computing kpt #: 85 total cpu time spent up to now is 23.2 secs Computing kpt #: 86 total cpu time spent up to now is 23.5 secs Computing kpt #: 87 total cpu time spent up to now is 23.9 secs Computing kpt #: 88 total cpu time spent up to now is 24.2 secs Computing kpt #: 89 total cpu time spent up to now is 24.5 secs Computing kpt #: 90 total cpu time spent up to now is 24.8 secs Computing kpt #: 91 total cpu time spent up to now is 25.1 secs Computing kpt #: 92 total cpu time spent up to now is 25.4 secs Computing kpt #: 93 total cpu time spent up to now is 25.8 secs Computing kpt #: 94 total cpu time spent up to now is 26.1 secs Computing kpt #: 95 total cpu time spent up to now is 26.4 secs Computing kpt #: 96 total cpu time spent up to now is 26.7 secs Computing kpt #: 97 total cpu time spent up to now is 27.0 secs Computing kpt #: 98 total cpu time spent up to now is 27.2 secs Computing kpt #: 99 total cpu time spent up to now is 27.5 secs Computing kpt #: 100 total cpu time spent up to now is 27.8 secs Computing kpt #: 101 total cpu time spent up to now is 28.0 secs Computing kpt #: 102 total cpu time spent up to now is 28.3 secs Computing kpt #: 103 total cpu time spent up to now is 28.5 secs Computing kpt #: 104 total cpu time spent up to now is 28.8 secs Computing kpt #: 105 total cpu time spent up to now is 29.0 secs Computing kpt #: 106 total cpu time spent up to now is 29.3 secs Computing kpt #: 107 total cpu time spent up to now is 29.6 secs Computing kpt #: 108 total cpu time spent up to now is 29.8 secs Computing kpt #: 109 total cpu time spent up to now is 30.1 secs Computing kpt #: 110 total cpu time spent up to now is 30.3 secs Computing kpt #: 111 total cpu time spent up to now is 30.6 secs Computing kpt #: 112 total cpu time spent up to now is 30.8 secs Computing kpt #: 113 total cpu time spent up to now is 31.1 secs Computing kpt #: 114 total cpu time spent up to now is 31.3 secs Computing kpt #: 115 total cpu time spent up to now is 31.6 secs Computing kpt #: 116 total cpu time spent up to now is 31.8 secs Computing kpt #: 117 total cpu time spent up to now is 32.1 secs Computing kpt #: 118 total cpu time spent up to now is 32.3 secs Computing kpt #: 119 total cpu time spent up to now is 32.6 secs Computing kpt #: 120 total cpu time spent up to now is 32.8 secs Computing kpt #: 121 total cpu time spent up to now is 33.1 secs Computing kpt #: 122 total cpu time spent up to now is 33.4 secs Computing kpt #: 123 total cpu time spent up to now is 33.6 secs Computing kpt #: 124 total cpu time spent up to now is 33.8 secs Computing kpt #: 125 total cpu time spent up to now is 34.0 secs Computing kpt #: 126 total cpu time spent up to now is 34.3 secs Computing kpt #: 127 total cpu time spent up to now is 34.5 secs Computing kpt #: 128 total cpu time spent up to now is 34.7 secs Computing kpt #: 129 total cpu time spent up to now is 34.9 secs Computing kpt #: 130 total cpu time spent up to now is 35.2 secs Computing kpt #: 131 total cpu time spent up to now is 35.4 secs Computing kpt #: 132 total cpu time spent up to now is 35.6 secs Computing kpt #: 133 total cpu time spent up to now is 35.8 secs Computing kpt #: 134 total cpu time spent up to now is 36.0 secs Computing kpt #: 135 total cpu time spent up to now is 36.3 secs Computing kpt #: 136 total cpu time spent up to now is 36.5 secs Computing kpt #: 137 total cpu time spent up to now is 36.7 secs Computing kpt #: 138 total cpu time spent up to now is 36.9 secs Computing kpt #: 139 total cpu time spent up to now is 37.1 secs Computing kpt #: 140 total cpu time spent up to now is 37.3 secs Computing kpt #: 141 total cpu time spent up to now is 37.5 secs Computing kpt #: 142 total cpu time spent up to now is 37.7 secs Computing kpt #: 143 total cpu time spent up to now is 37.9 secs Computing kpt #: 144 total cpu time spent up to now is 38.2 secs Computing kpt #: 145 total cpu time spent up to now is 38.4 secs Computing kpt #: 146 total cpu time spent up to now is 38.6 secs Computing kpt #: 147 total cpu time spent up to now is 38.8 secs Computing kpt #: 148 total cpu time spent up to now is 39.0 secs Computing kpt #: 149 total cpu time spent up to now is 39.2 secs Computing kpt #: 150 total cpu time spent up to now is 39.4 secs Computing kpt #: 151 total cpu time spent up to now is 39.6 secs Computing kpt #: 152 total cpu time spent up to now is 39.9 secs Computing kpt #: 153 total cpu time spent up to now is 40.1 secs Computing kpt #: 154 total cpu time spent up to now is 40.3 secs Computing kpt #: 155 total cpu time spent up to now is 40.5 secs Computing kpt #: 156 total cpu time spent up to now is 40.7 secs Computing kpt #: 157 total cpu time spent up to now is 40.9 secs Computing kpt #: 158 total cpu time spent up to now is 41.1 secs Computing kpt #: 159 total cpu time spent up to now is 41.4 secs Computing kpt #: 160 total cpu time spent up to now is 41.6 secs Computing kpt #: 161 total cpu time spent up to now is 41.8 secs Computing kpt #: 162 total cpu time spent up to now is 42.0 secs Computing kpt #: 163 total cpu time spent up to now is 42.2 secs Computing kpt #: 164 total cpu time spent up to now is 42.4 secs Computing kpt #: 165 total cpu time spent up to now is 42.6 secs Computing kpt #: 166 total cpu time spent up to now is 42.9 secs Computing kpt #: 167 total cpu time spent up to now is 43.1 secs Computing kpt #: 168 total cpu time spent up to now is 43.3 secs Computing kpt #: 169 total cpu time spent up to now is 43.5 secs Computing kpt #: 170 total cpu time spent up to now is 43.7 secs Computing kpt #: 171 total cpu time spent up to now is 43.9 secs Computing kpt #: 172 total cpu time spent up to now is 44.1 secs Computing kpt #: 173 total cpu time spent up to now is 44.4 secs Computing kpt #: 174 total cpu time spent up to now is 44.6 secs Computing kpt #: 175 total cpu time spent up to now is 44.8 secs Computing kpt #: 176 total cpu time spent up to now is 45.0 secs Computing kpt #: 177 total cpu time spent up to now is 45.2 secs Computing kpt #: 178 total cpu time spent up to now is 45.4 secs Computing kpt #: 179 total cpu time spent up to now is 45.7 secs Computing kpt #: 180 total cpu time spent up to now is 45.9 secs Computing kpt #: 181 total cpu time spent up to now is 46.1 secs Computing kpt #: 182 total cpu time spent up to now is 46.3 secs Computing kpt #: 183 total cpu time spent up to now is 46.6 secs Computing kpt #: 184 total cpu time spent up to now is 46.8 secs Computing kpt #: 185 total cpu time spent up to now is 47.0 secs Computing kpt #: 186 total cpu time spent up to now is 47.2 secs Computing kpt #: 187 total cpu time spent up to now is 47.5 secs Computing kpt #: 188 total cpu time spent up to now is 47.7 secs Computing kpt #: 189 total cpu time spent up to now is 47.9 secs Computing kpt #: 190 total cpu time spent up to now is 48.1 secs Computing kpt #: 191 total cpu time spent up to now is 48.4 secs Computing kpt #: 192 total cpu time spent up to now is 48.6 secs Computing kpt #: 193 total cpu time spent up to now is 48.9 secs Computing kpt #: 194 total cpu time spent up to now is 49.1 secs Computing kpt #: 195 total cpu time spent up to now is 49.4 secs Computing kpt #: 196 total cpu time spent up to now is 49.8 secs Computing kpt #: 197 total cpu time spent up to now is 50.1 secs Computing kpt #: 198 total cpu time spent up to now is 50.4 secs Computing kpt #: 199 total cpu time spent up to now is 50.7 secs Computing kpt #: 200 total cpu time spent up to now is 51.0 secs Computing kpt #: 201 total cpu time spent up to now is 51.3 secs Computing kpt #: 202 total cpu time spent up to now is 51.6 secs Computing kpt #: 203 total cpu time spent up to now is 51.9 secs Computing kpt #: 204 total cpu time spent up to now is 52.2 secs Computing kpt #: 205 total cpu time spent up to now is 52.5 secs Computing kpt #: 206 total cpu time spent up to now is 52.8 secs Computing kpt #: 207 total cpu time spent up to now is 53.0 secs Computing kpt #: 208 total cpu time spent up to now is 53.3 secs Computing kpt #: 209 total cpu time spent up to now is 53.5 secs Computing kpt #: 210 total cpu time spent up to now is 53.7 secs Computing kpt #: 211 total cpu time spent up to now is 54.0 secs Computing kpt #: 212 total cpu time spent up to now is 54.2 secs Computing kpt #: 213 total cpu time spent up to now is 54.5 secs Computing kpt #: 214 total cpu time spent up to now is 54.7 secs Computing kpt #: 215 total cpu time spent up to now is 55.0 secs Computing kpt #: 216 total cpu time spent up to now is 55.2 secs Computing kpt #: 217 total cpu time spent up to now is 55.5 secs Computing kpt #: 218 total cpu time spent up to now is 55.7 secs Computing kpt #: 219 total cpu time spent up to now is 56.0 secs Computing kpt #: 220 total cpu time spent up to now is 56.2 secs Computing kpt #: 221 total cpu time spent up to now is 56.5 secs Computing kpt #: 222 total cpu time spent up to now is 56.7 secs Computing kpt #: 223 total cpu time spent up to now is 57.0 secs Computing kpt #: 224 total cpu time spent up to now is 57.2 secs Computing kpt #: 225 total cpu time spent up to now is 57.5 secs Computing kpt #: 226 total cpu time spent up to now is 57.8 secs Computing kpt #: 227 total cpu time spent up to now is 58.0 secs Computing kpt #: 228 total cpu time spent up to now is 58.3 secs Computing kpt #: 229 total cpu time spent up to now is 58.5 secs Computing kpt #: 230 total cpu time spent up to now is 58.8 secs Computing kpt #: 231 total cpu time spent up to now is 59.1 secs Computing kpt #: 232 total cpu time spent up to now is 59.3 secs Computing kpt #: 233 total cpu time spent up to now is 59.7 secs Computing kpt #: 234 total cpu time spent up to now is 60.0 secs Computing kpt #: 235 total cpu time spent up to now is 60.3 secs Computing kpt #: 236 total cpu time spent up to now is 60.6 secs Computing kpt #: 237 total cpu time spent up to now is 60.9 secs Computing kpt #: 238 total cpu time spent up to now is 61.2 secs Computing kpt #: 239 total cpu time spent up to now is 61.5 secs Computing kpt #: 240 total cpu time spent up to now is 61.9 secs Computing kpt #: 241 total cpu time spent up to now is 62.2 secs Computing kpt #: 242 total cpu time spent up to now is 62.4 secs Computing kpt #: 243 total cpu time spent up to now is 62.7 secs Computing kpt #: 244 total cpu time spent up to now is 63.0 secs Computing kpt #: 245 total cpu time spent up to now is 63.2 secs Computing kpt #: 246 total cpu time spent up to now is 63.5 secs Computing kpt #: 247 total cpu time spent up to now is 63.8 secs Computing kpt #: 248 total cpu time spent up to now is 64.1 secs Computing kpt #: 249 total cpu time spent up to now is 64.3 secs Computing kpt #: 250 total cpu time spent up to now is 64.6 secs Computing kpt #: 251 total cpu time spent up to now is 64.9 secs Computing kpt #: 252 total cpu time spent up to now is 65.1 secs Computing kpt #: 253 total cpu time spent up to now is 65.4 secs Computing kpt #: 254 total cpu time spent up to now is 65.6 secs Computing kpt #: 255 total cpu time spent up to now is 65.9 secs Computing kpt #: 256 total cpu time spent up to now is 66.1 secs Computing kpt #: 257 total cpu time spent up to now is 66.4 secs Computing kpt #: 258 total cpu time spent up to now is 66.6 secs Computing kpt #: 259 total cpu time spent up to now is 66.9 secs Computing kpt #: 260 total cpu time spent up to now is 67.1 secs Computing kpt #: 261 total cpu time spent up to now is 67.4 secs Computing kpt #: 262 total cpu time spent up to now is 67.6 secs Computing kpt #: 263 total cpu time spent up to now is 67.9 secs Computing kpt #: 264 total cpu time spent up to now is 68.1 secs Computing kpt #: 265 total cpu time spent up to now is 68.4 secs Computing kpt #: 266 total cpu time spent up to now is 68.6 secs Computing kpt #: 267 total cpu time spent up to now is 68.8 secs Computing kpt #: 268 total cpu time spent up to now is 69.1 secs Computing kpt #: 269 total cpu time spent up to now is 69.3 secs Computing kpt #: 270 total cpu time spent up to now is 69.6 secs Computing kpt #: 271 total cpu time spent up to now is 69.8 secs Computing kpt #: 272 total cpu time spent up to now is 70.1 secs Computing kpt #: 273 total cpu time spent up to now is 70.3 secs Computing kpt #: 274 total cpu time spent up to now is 70.6 secs Computing kpt #: 275 total cpu time spent up to now is 70.8 secs Computing kpt #: 276 total cpu time spent up to now is 71.1 secs Computing kpt #: 277 total cpu time spent up to now is 71.3 secs Computing kpt #: 278 total cpu time spent up to now is 71.6 secs Computing kpt #: 279 total cpu time spent up to now is 71.8 secs Computing kpt #: 280 total cpu time spent up to now is 72.1 secs Computing kpt #: 281 total cpu time spent up to now is 72.3 secs Computing kpt #: 282 total cpu time spent up to now is 72.6 secs Computing kpt #: 283 total cpu time spent up to now is 72.9 secs Computing kpt #: 284 total cpu time spent up to now is 73.1 secs Computing kpt #: 285 total cpu time spent up to now is 73.4 secs Computing kpt #: 286 total cpu time spent up to now is 73.7 secs Computing kpt #: 287 total cpu time spent up to now is 73.9 secs Computing kpt #: 288 total cpu time spent up to now is 74.2 secs Computing kpt #: 289 total cpu time spent up to now is 74.4 secs Computing kpt #: 290 total cpu time spent up to now is 74.7 secs Computing kpt #: 291 total cpu time spent up to now is 74.9 secs Computing kpt #: 292 total cpu time spent up to now is 75.2 secs Computing kpt #: 293 total cpu time spent up to now is 75.4 secs Computing kpt #: 294 total cpu time spent up to now is 75.7 secs Computing kpt #: 295 total cpu time spent up to now is 75.9 secs Computing kpt #: 296 total cpu time spent up to now is 76.2 secs Computing kpt #: 297 total cpu time spent up to now is 76.4 secs Computing kpt #: 298 total cpu time spent up to now is 76.7 secs Computing kpt #: 299 total cpu time spent up to now is 76.9 secs Computing kpt #: 300 total cpu time spent up to now is 77.2 secs Computing kpt #: 301 total cpu time spent up to now is 77.4 secs Computing kpt #: 302 total cpu time spent up to now is 77.7 secs Computing kpt #: 303 total cpu time spent up to now is 77.9 secs Computing kpt #: 304 total cpu time spent up to now is 78.1 secs Computing kpt #: 305 total cpu time spent up to now is 78.4 secs Computing kpt #: 306 total cpu time spent up to now is 78.6 secs Computing kpt #: 307 total cpu time spent up to now is 78.8 secs Computing kpt #: 308 total cpu time spent up to now is 79.1 secs Computing kpt #: 309 total cpu time spent up to now is 79.3 secs Computing kpt #: 310 total cpu time spent up to now is 79.5 secs Computing kpt #: 311 total cpu time spent up to now is 79.7 secs Computing kpt #: 312 total cpu time spent up to now is 80.0 secs Computing kpt #: 313 total cpu time spent up to now is 80.2 secs Computing kpt #: 314 total cpu time spent up to now is 80.4 secs Computing kpt #: 315 total cpu time spent up to now is 80.6 secs Computing kpt #: 316 total cpu time spent up to now is 80.9 secs Computing kpt #: 317 total cpu time spent up to now is 81.1 secs Computing kpt #: 318 total cpu time spent up to now is 81.3 secs Computing kpt #: 319 total cpu time spent up to now is 81.5 secs Computing kpt #: 320 total cpu time spent up to now is 81.7 secs Computing kpt #: 321 total cpu time spent up to now is 81.9 secs Computing kpt #: 322 total cpu time spent up to now is 82.1 secs Computing kpt #: 323 total cpu time spent up to now is 82.4 secs Computing kpt #: 324 total cpu time spent up to now is 82.6 secs Computing kpt #: 325 total cpu time spent up to now is 82.8 secs Computing kpt #: 326 total cpu time spent up to now is 83.0 secs Computing kpt #: 327 total cpu time spent up to now is 83.3 secs Computing kpt #: 328 total cpu time spent up to now is 83.5 secs Computing kpt #: 329 total cpu time spent up to now is 83.8 secs Computing kpt #: 330 total cpu time spent up to now is 84.0 secs Computing kpt #: 331 total cpu time spent up to now is 84.2 secs Computing kpt #: 332 total cpu time spent up to now is 84.5 secs Computing kpt #: 333 total cpu time spent up to now is 84.7 secs Computing kpt #: 334 total cpu time spent up to now is 84.9 secs Computing kpt #: 335 total cpu time spent up to now is 85.2 secs Computing kpt #: 336 total cpu time spent up to now is 85.4 secs Computing kpt #: 337 total cpu time spent up to now is 85.6 secs Computing kpt #: 338 total cpu time spent up to now is 85.9 secs Computing kpt #: 339 total cpu time spent up to now is 86.1 secs Computing kpt #: 340 total cpu time spent up to now is 86.3 secs Computing kpt #: 341 total cpu time spent up to now is 86.6 secs Computing kpt #: 342 total cpu time spent up to now is 86.8 secs Computing kpt #: 343 total cpu time spent up to now is 87.1 secs ethr = 4.55E-08, avg # of iterations = 15.9 total cpu time spent up to now is 87.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2345 PWs) bands (ev): -11.6128 -11.6128 -10.6700 -10.6700 -1.2098 -1.2098 0.9741 0.9741 1.0264 1.0264 1.9857 1.9857 2.0867 2.0867 2.7388 2.7388 4.3984 4.3984 4.4079 4.4079 4.6238 4.6238 5.8022 5.8022 5.8142 5.8142 8.4139 8.4139 10.4138 10.4138 k = 0.0096-0.0143-0.0088 ( 2333 PWs) bands (ev): -11.6123 -11.6123 -10.6699 -10.6699 -1.2091 -1.2091 0.9733 0.9733 1.0256 1.0256 1.9832 1.9832 2.0841 2.0841 2.7389 2.7389 4.3991 4.3991 4.4085 4.4085 4.6243 4.6243 5.8015 5.8015 5.8136 5.8136 8.4178 8.4178 10.4179 10.4179 k = 0.0192-0.0286-0.0175 ( 2325 PWs) bands (ev): -11.6107 -11.6107 -10.6694 -10.6694 -1.2068 -1.2068 0.9708 0.9708 1.0234 1.0234 1.9755 1.9755 2.0767 2.0767 2.7394 2.7394 4.4010 4.4010 4.4105 4.4105 4.6258 4.6258 5.7991 5.7991 5.8116 5.8116 8.4294 8.4294 10.4301 10.4301 k = 0.0288-0.0429-0.0263 ( 2327 PWs) bands (ev): -11.6081 -11.6081 -10.6686 -10.6686 -1.2030 -1.2030 0.9660 0.9660 1.0202 1.0202 1.9619 1.9619 2.0652 2.0652 2.7400 2.7400 4.4038 4.4038 4.4137 4.4137 4.6281 4.6281 5.7947 5.7947 5.8085 5.8085 8.4487 8.4487 10.4503 10.4503 k = 0.0385-0.0572-0.0351 ( 2326 PWs) bands (ev): -11.6044 -11.6044 -10.6674 -10.6674 -1.1977 -1.1977 0.9586 0.9586 1.0166 1.0166 1.9415 1.9415 2.0509 2.0509 2.7407 2.7407 4.4072 4.4072 4.4187 4.4187 4.6315 4.6315 5.7883 5.7883 5.8047 5.8047 8.4754 8.4754 10.4783 10.4783 k = 0.0481-0.0715-0.0438 ( 2326 PWs) bands (ev): -11.5997 -11.5997 -10.6660 -10.6660 -1.1909 -1.1909 0.9480 0.9480 1.0132 1.0132 1.9135 1.9135 2.0350 2.0350 2.7415 2.7415 4.4108 4.4108 4.4253 4.4253 4.6358 4.6358 5.7800 5.7800 5.8004 5.8004 8.5095 8.5095 10.5137 10.5137 k = 0.0577-0.0857-0.0526 ( 2332 PWs) bands (ev): -11.5939 -11.5939 -10.6642 -10.6642 -1.1827 -1.1827 0.9339 0.9339 1.0104 1.0104 1.8777 1.8777 2.0183 2.0183 2.7421 2.7421 4.4142 4.4142 4.4336 4.4336 4.6410 4.6410 5.7699 5.7699 5.7956 5.7956 8.5505 8.5505 10.5562 10.5562 k = 0.0673-0.1000-0.0613 ( 2338 PWs) bands (ev): -11.5872 -11.5872 -10.6622 -10.6622 -1.1730 -1.1730 0.9166 0.9166 1.0083 1.0083 1.8346 1.8346 2.0010 2.0010 2.7424 2.7424 4.4174 4.4174 4.4433 4.4433 4.6472 4.6472 5.7585 5.7585 5.7903 5.7903 8.5982 8.5982 10.6053 10.6053 k = 0.0769-0.1143-0.0701 ( 2338 PWs) bands (ev): -11.5794 -11.5794 -10.6598 -10.6598 -1.1619 -1.1619 0.8962 0.8962 1.0067 1.0067 1.7847 1.7847 1.9832 1.9832 2.7421 2.7421 4.4202 4.4202 4.4544 4.4544 4.6543 4.6543 5.7462 5.7462 5.7845 5.7845 8.6521 8.6521 10.6603 10.6603 k = 0.0865-0.1286-0.0789 ( 2333 PWs) bands (ev): -11.5707 -11.5707 -10.6572 -10.6572 -1.1495 -1.1495 0.8731 0.8731 1.0055 1.0055 1.7291 1.7291 1.9646 1.9646 2.7411 2.7411 4.4227 4.4227 4.4667 4.4667 4.6624 4.6624 5.7333 5.7333 5.7781 5.7781 8.7120 8.7120 10.7206 10.7206 k = 0.0962-0.1429-0.0876 ( 2331 PWs) bands (ev): -11.5609 -11.5609 -10.6543 -10.6543 -1.1357 -1.1357 0.8474 0.8474 1.0046 1.0046 1.6685 1.6685 1.9451 1.9451 2.7391 2.7391 4.4247 4.4247 4.4799 4.4799 4.6711 4.6711 5.7200 5.7200 5.7714 5.7714 8.7772 8.7772 10.7854 10.7854 k = 0.1058-0.1572-0.0964 ( 2325 PWs) bands (ev): -11.5503 -11.5503 -10.6511 -10.6511 -1.1207 -1.1207 0.8195 0.8195 1.0038 1.0038 1.6038 1.6038 1.9248 1.9248 2.7358 2.7358 4.4260 4.4260 4.4940 4.4940 4.6805 4.6805 5.7069 5.7069 5.7643 5.7643 8.8473 8.8473 10.8537 10.8537 k = 0.1154-0.1715-0.1052 ( 2318 PWs) bands (ev): -11.5387 -11.5387 -10.6477 -10.6477 -1.1045 -1.1045 0.7895 0.7895 1.0032 1.0032 1.5357 1.5357 1.9035 1.9035 2.7312 2.7312 4.4267 4.4267 4.5087 4.5087 4.6905 4.6905 5.6942 5.6942 5.7569 5.7569 8.9218 8.9218 10.9243 10.9243 k = 0.1250-0.1858-0.1139 ( 2320 PWs) bands (ev): -11.5263 -11.5263 -10.6441 -10.6441 -1.0871 -1.0871 0.7575 0.7575 1.0027 1.0027 1.4650 1.4650 1.8815 1.8815 2.7248 2.7248 4.4268 4.4268 4.5238 4.5238 4.7007 4.7007 5.6821 5.6821 5.7492 5.7492 9.0001 9.0001 10.9956 10.9956 k = 0.1346-0.2001-0.1227 ( 2315 PWs) bands (ev): -11.5130 -11.5130 -10.6403 -10.6403 -1.0687 -1.0687 0.7237 0.7237 1.0021 1.0021 1.3925 1.3925 1.8587 1.8587 2.7167 2.7167 4.4264 4.4264 4.5394 4.5394 4.7113 4.7113 5.6711 5.6711 5.7414 5.7414 9.0816 9.0816 11.0657 11.0657 k = 0.1442-0.2144-0.1315 ( 2317 PWs) bands (ev): -11.4989 -11.4989 -10.6363 -10.6363 -1.0493 -1.0493 0.6880 0.6880 1.0016 1.0016 1.3188 1.3188 1.8353 1.8353 2.7066 2.7066 4.4254 4.4254 4.5551 4.5551 4.7219 4.7219 5.6613 5.6613 5.7335 5.7335 9.1657 9.1657 11.1320 11.1320 k = 0.1538-0.2287-0.1402 ( 2313 PWs) bands (ev): -11.4839 -11.4839 -10.6321 -10.6321 -1.0290 -1.0290 0.6504 0.6504 1.0010 1.0010 1.2448 1.2448 1.8114 1.8114 2.6944 2.6944 4.4238 4.4238 4.5710 4.5710 4.7327 4.7327 5.6530 5.6530 5.7256 5.7256 9.2517 9.2517 11.1910 11.1910 k = 0.1635-0.2430-0.1490 ( 2315 PWs) bands (ev): -11.4683 -11.4683 -10.6278 -10.6278 -1.0079 -1.0079 0.6109 0.6109 1.0004 1.0004 1.1712 1.1712 1.7870 1.7870 2.6799 2.6799 4.4218 4.4218 4.5867 4.5867 4.7433 4.7433 5.6464 5.6464 5.7178 5.7178 9.3390 9.3390 11.2386 11.2386 k = 0.1731-0.2572-0.1577 ( 2315 PWs) bands (ev): -11.4519 -11.4519 -10.6234 -10.6234 -0.9862 -0.9862 0.5692 0.5692 0.9996 0.9996 1.0990 1.0990 1.7622 1.7622 2.6633 2.6633 4.4194 4.4194 4.6023 4.6023 4.7537 4.7537 5.6415 5.6415 5.7102 5.7102 9.4267 9.4267 11.2702 11.2702 k = 0.1827-0.2715-0.1665 ( 2307 PWs) bands (ev): -11.4349 -11.4349 -10.6188 -10.6188 -0.9640 -0.9640 0.5252 0.5252 0.9980 0.9980 1.0296 1.0296 1.7373 1.7373 2.6443 2.6443 4.4166 4.4166 4.6176 4.6176 4.7640 4.7640 5.6385 5.6385 5.7030 5.7030 9.5142 9.5142 11.2818 11.2818 k = 0.1923-0.2858-0.1753 ( 2313 PWs) bands (ev): -11.4172 -11.4172 -10.6142 -10.6142 -0.9415 -0.9415 0.4785 0.4785 0.9598 0.9598 0.9997 0.9997 1.7123 1.7123 2.6231 2.6231 4.4134 4.4134 4.6325 4.6325 4.7738 4.7738 5.6374 5.6374 5.6960 5.6960 9.6005 9.6005 11.2719 11.2719 k = 0.2019-0.3001-0.1840 ( 2313 PWs) bands (ev): -11.3989 -11.3989 -10.6096 -10.6096 -0.9188 -0.9188 0.4290 0.4290 0.8969 0.8969 0.9982 0.9982 1.6872 1.6872 2.5997 2.5997 4.4099 4.4099 4.6468 4.6468 4.7833 4.7833 5.6383 5.6383 5.6895 5.6895 9.6848 9.6848 11.2422 11.2422 k = 0.2115-0.3144-0.1928 ( 2311 PWs) bands (ev): -11.3802 -11.3802 -10.6049 -10.6049 -0.8961 -0.8961 0.3765 0.3765 0.8380 0.8380 0.9971 0.9971 1.6623 1.6623 2.5741 2.5741 4.4063 4.4063 4.6605 4.6605 4.7925 4.7925 5.6410 5.6410 5.6836 5.6836 9.7662 9.7662 11.1968 11.1968 k = 0.2212-0.3287-0.2016 ( 2312 PWs) bands (ev): -11.3609 -11.3609 -10.6002 -10.6002 -0.8737 -0.8737 0.3211 0.3211 0.7840 0.7840 0.9959 0.9959 1.6376 1.6376 2.5464 2.5464 4.4024 4.4024 4.6735 4.6735 4.8011 4.8011 5.6454 5.6454 5.6784 5.6784 9.8435 9.8435 11.1401 11.1401 k = 0.2308-0.3430-0.2103 ( 2310 PWs) bands (ev): -11.3412 -11.3412 -10.5955 -10.5955 -0.8519 -0.8519 0.2629 0.2629 0.7354 0.7354 0.9947 0.9947 1.6132 1.6132 2.5168 2.5168 4.3983 4.3983 4.6858 4.6858 4.8093 4.8093 5.6511 5.6511 5.6743 5.6743 9.9157 9.9157 11.0767 11.0767 k = 0.2404-0.3573-0.2191 ( 2307 PWs) bands (ev): -11.3212 -11.3212 -10.5909 -10.5909 -0.8309 -0.8309 0.2027 0.2027 0.6921 0.6921 0.9933 0.9933 1.5892 1.5892 2.4853 2.4853 4.3941 4.3941 4.6973 4.6973 4.8171 4.8171 5.6566 5.6566 5.6727 5.6727 9.9813 9.9813 11.0099 11.0099 k = 0.2500-0.3716-0.2279 ( 2306 PWs) bands (ev): -11.3008 -11.3008 -10.5864 -10.5864 -0.8111 -0.8111 0.1410 0.1410 0.6541 0.6541 0.9918 0.9918 1.5657 1.5657 2.4521 2.4521 4.3897 4.3897 4.7078 4.7078 4.8244 4.8244 5.6587 5.6587 5.6768 5.6768 10.0390 10.0390 10.9428 10.9428 k = 0.2596-0.3859-0.2366 ( 2306 PWs) bands (ev): -11.2802 -11.2802 -10.5820 -10.5820 -0.7930 -0.7930 0.0788 0.0788 0.6212 0.6212 0.9901 0.9901 1.5427 1.5427 2.4174 2.4174 4.3852 4.3852 4.7176 4.7176 4.8311 4.8311 5.6575 5.6575 5.6861 5.6861 10.0870 10.0870 10.8781 10.8781 k = 0.2692-0.4002-0.2454 ( 2307 PWs) bands (ev): -11.2594 -11.2594 -10.5777 -10.5777 -0.7769 -0.7769 0.0170 0.0170 0.5931 0.5931 0.9882 0.9882 1.5204 1.5204 2.3814 2.3814 4.3807 4.3807 4.7264 4.7264 4.8373 4.8373 5.6557 5.6557 5.6979 5.6979 10.1235 10.1235 10.8180 10.8180 k = 0.2788-0.4144-0.2541 ( 2306 PWs) bands (ev): -11.2385 -11.2385 -10.5736 -10.5736 -0.7635 -0.7635 -0.0435 -0.0435 0.5697 0.5697 0.9862 0.9862 1.4988 1.4988 2.3441 2.3441 4.3762 4.3762 4.7344 4.7344 4.8430 4.8430 5.6542 5.6542 5.7113 5.7113 10.1466 10.1466 10.7652 10.7652 k = 0.2885-0.4287-0.2629 ( 2300 PWs) bands (ev): -11.2176 -11.2176 -10.5696 -10.5696 -0.7534 -0.7534 -0.1017 -0.1017 0.5506 0.5506 0.9840 0.9840 1.4779 1.4779 2.3058 2.3058 4.3716 4.3716 4.7416 4.7416 4.8482 4.8482 5.6531 5.6531 5.7258 5.7258 10.1546 10.1546 10.7213 10.7213 k = 0.2981-0.4430-0.2717 ( 2297 PWs) bands (ev): -11.1967 -11.1967 -10.5659 -10.5659 -0.7473 -0.7473 -0.1565 -0.1565 0.5359 0.5359 0.9816 0.9816 1.4579 1.4579 2.2667 2.2667 4.3671 4.3671 4.7479 4.7479 4.8529 4.8529 5.6525 5.6525 5.7410 5.7410 10.1471 10.1471 10.6873 10.6873 k = 0.3077-0.4573-0.2804 ( 2297 PWs) bands (ev): -11.1758 -11.1758 -10.5624 -10.5624 -0.7459 -0.7459 -0.2070 -0.2070 0.5253 0.5253 0.9790 0.9790 1.4388 1.4388 2.2269 2.2269 4.3625 4.3625 4.7534 4.7534 4.8571 4.8571 5.6524 5.6524 5.7568 5.7568 10.1255 10.1255 10.6624 10.6624 k = 0.3173-0.4716-0.2892 ( 2291 PWs) bands (ev): -11.1552 -11.1552 -10.5591 -10.5591 -0.7501 -0.7501 -0.2521 -0.2521 0.5188 0.5188 0.9762 0.9762 1.4207 1.4207 2.1865 2.1865 4.3580 4.3580 4.7582 4.7582 4.8609 4.8609 5.6528 5.6528 5.7731 5.7731 10.0924 10.0924 10.6444 10.6444 k = 0.3269-0.4859-0.2980 ( 2288 PWs) bands (ev): -11.1348 -11.1348 -10.5561 -10.5561 -0.7602 -0.7602 -0.2912 -0.2912 0.5162 0.5162 0.9733 0.9733 1.4035 1.4035 2.1458 2.1458 4.3536 4.3536 4.7623 4.7623 4.8642 4.8642 5.6536 5.6536 5.7896 5.7896 10.0512 10.0512 10.6307 10.6307 k = 0.3365-0.5002-0.3067 ( 2287 PWs) bands (ev): -11.1147 -11.1147 -10.5534 -10.5534 -0.7764 -0.7764 -0.3239 -0.3239 0.5173 0.5173 0.9702 0.9702 1.3873 1.3873 2.1050 2.1050 4.3492 4.3492 4.7657 4.7657 4.8671 4.8671 5.6548 5.6548 5.8062 5.8062 10.0051 10.0051 10.6188 10.6188 k = 0.3462-0.5145-0.3155 ( 2283 PWs) bands (ev): -11.0951 -11.0951 -10.5510 -10.5510 -0.7982 -0.7982 -0.3504 -0.3504 0.5220 0.5220 0.9670 0.9670 1.3722 1.3722 2.0642 2.0642 4.3450 4.3450 4.7684 4.7684 4.8696 4.8696 5.6564 5.6564 5.8227 5.8227 9.9566 9.9566 10.6072 10.6072 k = 0.3558-0.5288-0.3243 ( 2283 PWs) bands (ev): -11.0759 -11.0759 -10.5488 -10.5488 -0.8248 -0.8248 -0.3714 -0.3714 0.5299 0.5299 0.9637 0.9637 1.3581 1.3581 2.0235 2.0235 4.3409 4.3409 4.7707 4.7707 4.8716 4.8716 5.6582 5.6582 5.8389 5.8389 9.9073 9.9073 10.5951 10.5951 k = 0.3654-0.5431-0.3330 ( 2291 PWs) bands (ev): -11.0573 -11.0573 -10.5470 -10.5470 -0.8548 -0.8548 -0.3879 -0.3879 0.5408 0.5408 0.9603 0.9603 1.3450 1.3450 1.9832 1.9832 4.3369 4.3369 4.7724 4.7724 4.8733 4.8733 5.6602 5.6602 5.8546 5.8546 9.8586 9.8586 10.5820 10.5820 k = 0.3750-0.5574-0.3418 ( 2289 PWs) bands (ev): -11.0394 -11.0394 -10.5455 -10.5455 -0.8868 -0.8868 -0.4009 -0.4009 0.5543 0.5543 0.9568 0.9568 1.3331 1.3331 1.9435 1.9435 4.3331 4.3331 4.7738 4.7738 4.8746 4.8746 5.6623 5.6623 5.8699 5.8699 9.8114 9.8114 10.5679 10.5679 k = 0.3846-0.5717-0.3505 ( 2293 PWs) bands (ev): -11.0223 -11.0223 -10.5443 -10.5443 -0.9197 -0.9197 -0.4113 -0.4113 0.5701 0.5701 0.9533 0.9533 1.3221 1.3221 1.9046 1.9046 4.3294 4.3294 4.7747 4.7747 4.8757 4.8757 5.6646 5.6646 5.8845 5.8845 9.7664 9.7664 10.5530 10.5530 k = 0.3942-0.5859-0.3593 ( 2290 PWs) bands (ev): -11.0060 -11.0060 -10.5433 -10.5433 -0.9524 -0.9524 -0.4198 -0.4198 0.5876 0.5876 0.9499 0.9499 1.3122 1.3122 1.8667 1.8667 4.3260 4.3260 4.7754 4.7754 4.8766 4.8766 5.6669 5.6669 5.8984 5.8984 9.7239 9.7239 10.5377 10.5377 k = 0.4038-0.6002-0.3681 ( 2293 PWs) bands (ev): -10.9906 -10.9906 -10.5427 -10.5427 -0.9841 -0.9841 -0.4269 -0.4269 0.6065 0.6065 0.9465 0.9465 1.3034 1.3034 1.8300 1.8300 4.3227 4.3227 4.7759 4.7759 4.8772 4.8772 5.6692 5.6692 5.9114 5.9114 9.6845 9.6845 10.5222 10.5222 k = 0.4135-0.6145-0.3768 ( 2293 PWs) bands (ev): -10.9764 -10.9764 -10.5422 -10.5422 -1.0141 -1.0141 -0.4330 -0.4330 0.6263 0.6263 0.9433 0.9433 1.2956 1.2956 1.7949 1.7949 4.3197 4.3197 4.7761 4.7761 4.8776 4.8776 5.6714 5.6714 5.9235 5.9235 9.6482 9.6482 10.5070 10.5070 k = 0.4231-0.6288-0.3856 ( 2295 PWs) bands (ev): -10.9632 -10.9632 -10.5420 -10.5420 -1.0419 -1.0419 -0.4383 -0.4383 0.6463 0.6463 0.9402 0.9402 1.2887 1.2887 1.7617 1.7617 4.3170 4.3170 4.7762 4.7762 4.8779 4.8779 5.6735 5.6735 5.9344 5.9344 9.6154 9.6154 10.4924 10.4924 k = 0.4327-0.6431-0.3944 ( 2294 PWs) bands (ev): -10.9513 -10.9513 -10.5419 -10.5419 -1.0672 -1.0672 -0.4429 -0.4429 0.6661 0.6661 0.9373 0.9373 1.2828 1.2828 1.7307 1.7307 4.3146 4.3146 4.7761 4.7761 4.8780 4.8780 5.6755 5.6755 5.9443 5.9443 9.5862 9.5862 10.4787 10.4787 k = 0.4423-0.6574-0.4031 ( 2294 PWs) bands (ev): -10.9408 -10.9408 -10.5420 -10.5420 -1.0896 -1.0896 -0.4468 -0.4468 0.6851 0.6851 0.9347 0.9347 1.2778 1.2778 1.7024 1.7024 4.3125 4.3125 4.7760 4.7760 4.8781 4.8781 5.6773 5.6773 5.9530 5.9530 9.5607 9.5607 10.4662 10.4662 k = 0.4519-0.6717-0.4119 ( 2294 PWs) bands (ev): -10.9317 -10.9317 -10.5422 -10.5422 -1.1088 -1.1088 -0.4502 -0.4502 0.7026 0.7026 0.9323 0.9323 1.2737 1.2737 1.6772 1.6772 4.3106 4.3106 4.7759 4.7759 4.8781 4.8781 5.6788 5.6788 5.9604 5.9604 9.5390 9.5390 10.4552 10.4552 k = 0.4615-0.6860-0.4207 ( 2294 PWs) bands (ev): -10.9241 -10.9241 -10.5424 -10.5424 -1.1248 -1.1248 -0.4530 -0.4530 0.7180 0.7180 0.9303 0.9303 1.2704 1.2704 1.6557 1.6557 4.3091 4.3091 4.7757 4.7757 4.8780 4.8780 5.6801 5.6801 5.9666 5.9666 9.5211 9.5211 10.4459 10.4459 k = 0.4712-0.7003-0.4294 ( 2295 PWs) bands (ev): -10.9181 -10.9181 -10.5426 -10.5426 -1.1374 -1.1374 -0.4552 -0.4552 0.7308 0.7308 0.9287 0.9287 1.2679 1.2679 1.6382 1.6382 4.3079 4.3079 4.7756 4.7756 4.8780 4.8780 5.6811 5.6811 5.9714 5.9714 9.5072 9.5072 10.4385 10.4385 k = 0.4808-0.7146-0.4382 ( 2294 PWs) bands (ev): -10.9138 -10.9138 -10.5428 -10.5428 -1.1464 -1.1464 -0.4567 -0.4567 0.7404 0.7404 0.9275 0.9275 1.2662 1.2662 1.6254 1.6254 4.3071 4.3071 4.7755 4.7755 4.8779 4.8779 5.6819 5.6819 5.9749 5.9749 9.4972 9.4972 10.4331 10.4331 k = 0.4904-0.7289-0.4469 ( 2292 PWs) bands (ev): -10.9112 -10.9112 -10.5429 -10.5429 -1.1519 -1.1519 -0.4577 -0.4577 0.7464 0.7464 0.9268 0.9268 1.2652 1.2652 1.6175 1.6175 4.3066 4.3066 4.7754 4.7754 4.8779 4.8779 5.6824 5.6824 5.9770 5.9770 9.4912 9.4912 10.4298 10.4298 k = 0.5000-0.7431-0.4557 ( 2294 PWs) bands (ev): -10.9103 -10.9103 -10.5429 -10.5429 -1.1537 -1.1537 -0.4580 -0.4580 0.7484 0.7484 0.9265 0.9265 1.2648 1.2648 1.6148 1.6148 4.3064 4.3064 4.7753 4.7753 4.8779 4.8779 5.6825 5.6825 5.9777 5.9777 9.4892 9.4892 10.4287 10.4287 k = 0.5000-0.7431-0.4557 ( 2294 PWs) bands (ev): -10.9103 -10.9103 -10.5429 -10.5429 -1.1537 -1.1537 -0.4580 -0.4580 0.7484 0.7484 0.9265 0.9265 1.2648 1.2648 1.6148 1.6148 4.3064 4.3064 4.7753 4.7753 4.8779 4.8779 5.6825 5.6825 5.9777 5.9777 9.4892 9.4892 10.4287 10.4287 k = 0.5000-0.7329-0.4723 ( 2294 PWs) bands (ev): -10.9101 -10.9101 -10.5428 -10.5428 -1.1528 -1.1528 -0.4576 -0.4576 0.7478 0.7478 0.9260 0.9260 1.2609 1.2609 1.6157 1.6157 4.3078 4.3078 4.7753 4.7753 4.8777 4.8777 5.6815 5.6815 5.9772 5.9772 9.4917 9.4917 10.4340 10.4340 k = 0.5000-0.7227-0.4890 ( 2294 PWs) bands (ev): -10.9096 -10.9096 -10.5425 -10.5425 -1.1500 -1.1500 -0.4563 -0.4563 0.7462 0.7462 0.9242 0.9242 1.2495 1.2495 1.6182 1.6182 4.3119 4.3119 4.7752 4.7752 4.8774 4.8774 5.6784 5.6784 5.9760 5.9760 9.4989 9.4989 10.4496 10.4496 k = 0.5000-0.7125-0.5056 ( 2290 PWs) bands (ev): -10.9087 -10.9087 -10.5420 -10.5420 -1.1455 -1.1455 -0.4541 -0.4541 0.7434 0.7434 0.9212 0.9212 1.2308 1.2308 1.6221 1.6221 4.3186 4.3186 4.7749 4.7749 4.8768 4.8768 5.6734 5.6734 5.9739 5.9739 9.5109 9.5109 10.4755 10.4755 k = 0.5000-0.7023-0.5223 ( 2292 PWs) bands (ev): -10.9074 -10.9074 -10.5413 -10.5413 -1.1391 -1.1391 -0.4511 -0.4511 0.7396 0.7396 0.9170 0.9170 1.2054 1.2054 1.6269 1.6269 4.3278 4.3278 4.7746 4.7746 4.8760 4.8760 5.6666 5.6666 5.9709 5.9709 9.5275 9.5275 10.5114 10.5114 k = 0.5000-0.6921-0.5389 ( 2296 PWs) bands (ev): -10.9057 -10.9057 -10.5404 -10.5404 -1.1308 -1.1308 -0.4472 -0.4472 0.7348 0.7348 0.9117 0.9117 1.1741 1.1741 1.6325 1.6325 4.3391 4.3391 4.7742 4.7742 4.8751 4.8751 5.6582 5.6582 5.9672 5.9672 9.5486 9.5486 10.5570 10.5570 k = 0.5000-0.6819-0.5556 ( 2298 PWs) bands (ev): -10.9038 -10.9038 -10.5394 -10.5394 -1.1208 -1.1208 -0.4426 -0.4426 0.7289 0.7289 0.9053 0.9053 1.1374 1.1374 1.6385 1.6385 4.3524 4.3524 4.7737 4.7737 4.8739 4.8739 5.6485 5.6485 5.9626 5.9626 9.5740 9.5740 10.6117 10.6117 k = 0.5000-0.6717-0.5722 ( 2300 PWs) bands (ev): -10.9014 -10.9014 -10.5382 -10.5382 -1.1091 -1.1091 -0.4372 -0.4372 0.7220 0.7220 0.8977 0.8977 1.0961 1.0961 1.6447 1.6447 4.3673 4.3673 4.7732 4.7732 4.8727 4.8727 5.6378 5.6378 5.9572 5.9572 9.6033 9.6033 10.6752 10.6752 k = 0.5000-0.6615-0.5889 ( 2300 PWs) bands (ev): -10.8988 -10.8988 -10.5369 -10.5369 -1.0955 -1.0955 -0.4312 -0.4312 0.7141 0.7141 0.8891 0.8891 1.0508 1.0508 1.6509 1.6509 4.3836 4.3836 4.7726 4.7726 4.8713 4.8713 5.6263 5.6263 5.9510 5.9510 9.6364 9.6364 10.7469 10.7469 k = 0.5000-0.6513-0.6055 ( 2296 PWs) bands (ev): -10.8958 -10.8958 -10.5355 -10.5355 -1.0803 -1.0803 -0.4244 -0.4244 0.7054 0.7054 0.8792 0.8792 1.0022 1.0022 1.6571 1.6571 4.4008 4.4008 4.7721 4.7721 4.8700 4.8700 5.6145 5.6145 5.9441 5.9441 9.6729 9.6729 10.8261 10.8261 k = 0.5000-0.6411-0.6221 ( 2292 PWs) bands (ev): -10.8926 -10.8926 -10.5339 -10.5339 -1.0633 -1.0633 -0.4171 -0.4171 0.6956 0.6956 0.8676 0.8676 0.9516 0.9516 1.6632 1.6632 4.4187 4.4187 4.7715 4.7715 4.8686 4.8686 5.6026 5.6026 5.9364 5.9364 9.7125 9.7125 10.9122 10.9122 k = 0.5000-0.6309-0.6388 ( 2296 PWs) bands (ev): -10.8891 -10.8891 -10.5324 -10.5324 -1.0447 -1.0447 -0.4092 -0.4092 0.6848 0.6848 0.8519 0.8519 0.9021 0.9021 1.6692 1.6692 4.4369 4.4369 4.7709 4.7709 4.8673 4.8673 5.5909 5.5909 5.9280 5.9280 9.7547 9.7547 11.0045 11.0045 k = 0.5000-0.6207-0.6554 ( 2300 PWs) bands (ev): -10.8853 -10.8853 -10.5308 -10.5308 -1.0245 -1.0245 -0.4010 -0.4010 0.6729 0.6729 0.8208 0.8208 0.8658 0.8658 1.6749 1.6749 4.4550 4.4550 4.7704 4.7704 4.8661 4.8661 5.5795 5.5795 5.9188 5.9188 9.7993 9.7993 11.1021 11.1021 k = 0.5000-0.6105-0.6721 ( 2302 PWs) bands (ev): -10.8813 -10.8813 -10.5292 -10.5292 -1.0027 -1.0027 -0.3924 -0.3924 0.6593 0.6593 0.7709 0.7709 0.8472 0.8472 1.6805 1.6805 4.4728 4.4728 4.7699 4.7699 4.8651 4.8651 5.5690 5.5690 5.9091 5.9091 9.8459 9.8459 11.2045 11.2045 k = 0.5000-0.6003-0.6887 ( 2302 PWs) bands (ev): -10.8770 -10.8770 -10.5277 -10.5277 -0.9794 -0.9794 -0.3836 -0.3836 0.6425 0.6425 0.7173 0.7173 0.8338 0.8338 1.6858 1.6858 4.4901 4.4901 4.7695 4.7695 4.8644 4.8644 5.5594 5.5594 5.8987 5.8987 9.8940 9.8940 11.3106 11.3106 k = 0.5000-0.5901-0.7054 ( 2300 PWs) bands (ev): -10.8726 -10.8726 -10.5262 -10.5262 -0.9546 -0.9546 -0.3747 -0.3747 0.6159 0.6159 0.6708 0.6708 0.8218 0.8218 1.6907 1.6907 4.5065 4.5065 4.7692 4.7692 4.8639 4.8639 5.5510 5.5510 5.8877 5.8877 9.9433 9.9433 11.4195 11.4195 k = 0.5000-0.5798-0.7220 ( 2300 PWs) bands (ev): -10.8680 -10.8680 -10.5249 -10.5249 -0.9285 -0.9285 -0.3659 -0.3659 0.5706 0.5706 0.6419 0.6419 0.8106 0.8106 1.6954 1.6954 4.5218 4.5218 4.7690 4.7690 4.8638 4.8638 5.5439 5.5439 5.8761 5.8761 9.9933 9.9933 11.5303 11.5303 k = 0.5000-0.5696-0.7387 ( 2300 PWs) bands (ev): -10.8632 -10.8632 -10.5237 -10.5237 -0.9010 -0.9010 -0.3573 -0.3573 0.5144 0.5144 0.6235 0.6235 0.8001 0.8001 1.6996 1.6996 4.5360 4.5360 4.7689 4.7689 4.8640 4.8640 5.5382 5.5382 5.8641 5.8641 10.0438 10.0438 11.6417 11.6417 k = 0.5000-0.5594-0.7553 ( 2298 PWs) bands (ev): -10.8583 -10.8583 -10.5227 -10.5227 -0.8723 -0.8723 -0.3490 -0.3490 0.4554 0.4554 0.6083 0.6083 0.7902 0.7902 1.7034 1.7034 4.5488 4.5488 4.7689 4.7689 4.8646 4.8646 5.5340 5.5340 5.8517 5.8517 10.0944 10.0944 11.7523 11.7523 k = 0.5000-0.5492-0.7719 ( 2302 PWs) bands (ev): -10.8534 -10.8534 -10.5219 -10.5219 -0.8425 -0.8425 -0.3414 -0.3414 0.3960 0.3960 0.5945 0.5945 0.7812 0.7812 1.7067 1.7067 4.5600 4.5600 4.7691 4.7691 4.8655 4.8655 5.5314 5.5314 5.8389 5.8389 10.1447 10.1447 11.8603 11.8603 k = 0.5000-0.5390-0.7886 ( 2298 PWs) bands (ev): -10.8483 -10.8483 -10.5215 -10.5215 -0.8117 -0.8117 -0.3345 -0.3345 0.3372 0.3372 0.5819 0.5819 0.7730 0.7730 1.7095 1.7095 4.5699 4.5699 4.7694 4.7694 4.8668 4.8668 5.5304 5.5304 5.8258 5.8258 10.1945 10.1945 11.9633 11.9633 k = 0.5000-0.5288-0.8052 ( 2298 PWs) bands (ev): -10.8433 -10.8433 -10.5213 -10.5213 -0.7801 -0.7801 -0.3286 -0.3286 0.2798 0.2798 0.5704 0.5704 0.7658 0.7658 1.7116 1.7116 4.5782 4.5782 4.7697 4.7697 4.8684 4.8684 5.5310 5.5310 5.8125 5.8125 10.2434 10.2434 12.0579 12.0579 k = 0.5000-0.5186-0.8219 ( 2298 PWs) bands (ev): -10.8382 -10.8382 -10.5216 -10.5216 -0.7478 -0.7478 -0.3238 -0.3238 0.2241 0.2241 0.5604 0.5604 0.7597 0.7597 1.7130 1.7130 4.5850 4.5850 4.7701 4.7701 4.8701 4.8701 5.5333 5.5333 5.7990 5.7990 10.2911 10.2911 12.1396 12.1396 k = 0.5000-0.5084-0.8385 ( 2292 PWs) bands (ev): -10.8332 -10.8332 -10.5222 -10.5222 -0.7150 -0.7150 -0.3203 -0.3203 0.1707 0.1707 0.5520 0.5520 0.7546 0.7546 1.7137 1.7137 4.5905 4.5905 4.7705 4.7705 4.8720 4.8720 5.5371 5.5371 5.7855 5.7855 10.3375 10.3375 12.2027 12.2027 k = 0.5000-0.4982-0.8552 ( 2294 PWs) bands (ev): -10.8282 -10.8282 -10.5233 -10.5233 -0.6821 -0.6821 -0.3183 -0.3183 0.1201 0.1201 0.5455 0.5455 0.7506 0.7506 1.7135 1.7135 4.5948 4.5948 4.7707 4.7707 4.8739 4.8739 5.5423 5.5423 5.7719 5.7719 10.3822 10.3822 12.2416 12.2416 k = 0.5000-0.4880-0.8718 ( 2294 PWs) bands (ev): -10.8233 -10.8233 -10.5249 -10.5249 -0.6494 -0.6494 -0.3179 -0.3179 0.0727 0.0727 0.5413 0.5413 0.7478 0.7478 1.7124 1.7124 4.5980 4.5980 4.7708 4.7708 4.8757 4.8757 5.5489 5.5489 5.7585 5.7585 10.4251 10.4251 12.2539 12.2539 k = 0.5000-0.4778-0.8884 ( 2296 PWs) bands (ev): -10.8185 -10.8185 -10.5270 -10.5270 -0.6174 -0.6174 -0.3191 -0.3191 0.0293 0.0293 0.5394 0.5394 0.7462 0.7462 1.7103 1.7103 4.6004 4.6004 4.7707 4.7707 4.8772 4.8772 5.5568 5.5568 5.7451 5.7451 10.4659 10.4659 12.2418 12.2418 k = 0.5000-0.4676-0.9051 ( 2302 PWs) bands (ev): -10.8139 -10.8139 -10.5298 -10.5298 -0.5867 -0.5867 -0.3220 -0.3220 -0.0095 -0.0095 0.5400 0.5400 0.7459 0.7459 1.7071 1.7071 4.6021 4.6021 4.7702 4.7702 4.8784 4.8784 5.5657 5.5657 5.7320 5.7320 10.5045 10.5045 12.2110 12.2110 k = 0.5000-0.4574-0.9217 ( 2304 PWs) bands (ev): -10.8094 -10.8094 -10.5331 -10.5331 -0.5582 -0.5582 -0.3263 -0.3263 -0.0427 -0.0427 0.5433 0.5433 0.7469 0.7469 1.7029 1.7029 4.6034 4.6034 4.7694 4.7694 4.8792 4.8792 5.5755 5.5755 5.7193 5.7193 10.5407 10.5407 12.1675 12.1675 k = 0.5000-0.4472-0.9384 ( 2304 PWs) bands (ev): -10.8052 -10.8052 -10.5371 -10.5371 -0.5329 -0.5329 -0.3321 -0.3321 -0.0692 -0.0692 0.5491 0.5491 0.7493 0.7493 1.6975 1.6975 4.6043 4.6043 4.7682 4.7682 4.8796 4.8796 5.5860 5.5860 5.7069 5.7069 10.5743 10.5743 12.1160 12.1160 k = 0.5000-0.4370-0.9550 ( 2302 PWs) bands (ev): -10.8012 -10.8012 -10.5418 -10.5418 -0.5120 -0.5120 -0.3392 -0.3392 -0.0877 -0.0877 0.5573 0.5573 0.7531 0.7531 1.6909 1.6909 4.6050 4.6050 4.7667 4.7667 4.8793 4.8793 5.5971 5.5971 5.6949 5.6949 10.6053 10.6053 12.0599 12.0599 k = 0.5000-0.4268-0.9717 ( 2298 PWs) bands (ev): -10.7974 -10.7974 -10.5472 -10.5472 -0.4967 -0.4967 -0.3472 -0.3472 -0.0971 -0.0971 0.5679 0.5679 0.7585 0.7585 1.6830 1.6830 4.6056 4.6056 4.7649 4.7649 4.8785 4.8785 5.6086 5.6086 5.6834 5.6834 10.6334 10.6334 12.0015 12.0015 k = 0.5000-0.4165-0.9883 ( 2296 PWs) bands (ev): -10.7939 -10.7939 -10.5533 -10.5533 -0.4874 -0.4874 -0.3561 -0.3561 -0.0968 -0.0968 0.5807 0.5807 0.7654 0.7654 1.6739 1.6739 4.6062 4.6062 4.7625 4.7625 4.8770 4.8770 5.6201 5.6201 5.6725 5.6725 10.6588 10.6588 11.9426 11.9426 k = 0.5000-0.4063-1.0050 ( 2292 PWs) bands (ev): -10.7908 -10.7908 -10.5602 -10.5602 -0.4839 -0.4839 -0.3656 -0.3656 -0.0870 -0.0870 0.5954 0.5954 0.7740 0.7740 1.6634 1.6634 4.6070 4.6070 4.7598 4.7598 4.8750 4.8750 5.6314 5.6314 5.6623 5.6623 10.6813 10.6813 11.8842 11.8842 k = 0.8120-0.3112-0.8179 ( 2292 PWs) bands (ev): -10.7908 -10.7908 -10.5602 -10.5602 -0.4839 -0.4839 -0.3656 -0.3656 -0.0870 -0.0870 0.5954 0.5954 0.7740 0.7740 1.6634 1.6634 4.6070 4.6070 4.7598 4.7598 4.8750 4.8750 5.6314 5.6314 5.6623 5.6623 10.6813 10.6813 11.8842 11.8842 k = 0.8063-0.3027-0.8013 ( 2296 PWs) bands (ev): -10.7880 -10.7880 -10.5679 -10.5679 -0.4849 -0.4849 -0.3753 -0.3753 -0.0691 -0.0691 0.6116 0.6116 0.7843 0.7843 1.6517 1.6517 4.6078 4.6078 4.7567 4.7567 4.8724 4.8724 5.6414 5.6414 5.6536 5.6536 10.7009 10.7009 11.8276 11.8276 k = 0.8006-0.2943-0.7847 ( 2296 PWs) bands (ev): -10.7855 -10.7855 -10.5764 -10.5764 -0.4889 -0.4889 -0.3852 -0.3852 -0.0447 -0.0447 0.6291 0.6291 0.7965 0.7965 1.6386 1.6386 4.6087 4.6087 4.7533 4.7533 4.8693 4.8693 5.6410 5.6410 5.6554 5.6554 10.7178 10.7178 11.7732 11.7732 k = 0.7950-0.2859-0.7682 ( 2296 PWs) bands (ev): -10.7834 -10.7834 -10.5856 -10.5856 -0.4941 -0.4941 -0.3948 -0.3948 -0.0153 -0.0153 0.6478 0.6478 0.8106 0.8106 1.6242 1.6242 4.6099 4.6099 4.7496 4.7496 4.8658 4.8658 5.6331 5.6331 5.6646 5.6646 10.7321 10.7321 11.7214 11.7214 k = 0.7893-0.2774-0.7516 ( 2298 PWs) bands (ev): -10.7818 -10.7818 -10.5957 -10.5957 -0.4993 -0.4993 -0.4039 -0.4039 0.0175 0.0175 0.6672 0.6672 0.8267 0.8267 1.6086 1.6086 4.6111 4.6111 4.7455 4.7455 4.8620 4.8620 5.6251 5.6251 5.6734 5.6734 10.7440 10.7440 11.6728 11.6728 k = 0.7836-0.2690-0.7350 ( 2298 PWs) bands (ev): -10.7805 -10.7805 -10.6066 -10.6066 -0.5036 -0.5036 -0.4124 -0.4124 0.0528 0.0528 0.6873 0.6873 0.8448 0.8448 1.5917 1.5917 4.6125 4.6125 4.7412 4.7412 4.8580 4.8580 5.6176 5.6176 5.6814 5.6814 10.7537 10.7537 11.6277 11.6277 k = 0.7780-0.2606-0.7184 ( 2294 PWs) bands (ev): -10.7796 -10.7796 -10.6183 -10.6183 -0.5063 -0.5063 -0.4199 -0.4199 0.0898 0.0898 0.7078 0.7078 0.8650 0.8650 1.5736 1.5736 4.6139 4.6139 4.7368 4.7368 4.8541 4.8541 5.6105 5.6105 5.6882 5.6882 10.7614 10.7614 11.5863 11.5863 k = 0.7723-0.2521-0.7019 ( 2292 PWs) bands (ev): -10.7792 -10.7792 -10.6308 -10.6308 -0.5067 -0.5067 -0.4264 -0.4264 0.1278 0.1278 0.7286 0.7286 0.8872 0.8872 1.5544 1.5544 4.6152 4.6152 4.7321 4.7321 4.8503 4.8503 5.6040 5.6040 5.6936 5.6936 10.7674 10.7674 11.5489 11.5489 k = 0.7666-0.2437-0.6853 ( 2298 PWs) bands (ev): -10.7792 -10.7792 -10.6441 -10.6441 -0.5047 -0.5047 -0.4316 -0.4316 0.1663 0.1663 0.7497 0.7497 0.9113 0.9113 1.5341 1.5341 4.6162 4.6162 4.7273 4.7273 4.8467 4.8467 5.5978 5.5978 5.6975 5.6975 10.7719 10.7719 11.5157 11.5157 k = 0.7609-0.2353-0.6687 ( 2298 PWs) bands (ev): -10.7797 -10.7797 -10.6582 -10.6582 -0.5000 -0.5000 -0.4353 -0.4353 0.2051 0.2051 0.7710 0.7710 0.9371 0.9371 1.5128 1.5128 4.6169 4.6169 4.7225 4.7225 4.8437 4.8437 5.5921 5.5921 5.6998 5.6998 10.7752 10.7752 11.4866 11.4866 k = 0.7553-0.2268-0.6522 ( 2294 PWs) bands (ev): -10.7806 -10.7806 -10.6730 -10.6730 -0.4925 -0.4925 -0.4375 -0.4375 0.2439 0.2439 0.7926 0.7926 0.9644 0.9644 1.4906 1.4906 4.6172 4.6172 4.7176 4.7176 4.8413 4.8413 5.5868 5.5868 5.7005 5.7005 10.7775 10.7775 11.4619 11.4619 k = 0.7496-0.2184-0.6356 ( 2296 PWs) bands (ev): -10.7820 -10.7820 -10.6886 -10.6886 -0.4822 -0.4822 -0.4380 -0.4380 0.2823 0.2823 0.8145 0.8145 0.9932 0.9932 1.4677 1.4677 4.6169 4.6169 4.7127 4.7127 4.8398 4.8398 5.5819 5.5819 5.6994 5.6994 10.7790 10.7790 11.4414 11.4414 k = 0.7439-0.2100-0.6190 ( 2294 PWs) bands (ev): -10.7838 -10.7838 -10.7049 -10.7049 -0.4691 -0.4691 -0.4365 -0.4365 0.3202 0.3202 0.8368 0.8368 1.0230 1.0230 1.4441 1.4441 4.6159 4.6159 4.7078 4.7078 4.8393 4.8393 5.5773 5.5773 5.6965 5.6965 10.7800 10.7800 11.4251 11.4251 k = 0.7382-0.2016-0.6024 ( 2302 PWs) bands (ev): -10.7861 -10.7861 -10.7218 -10.7218 -0.4538 -0.4538 -0.4325 -0.4325 0.3574 0.3574 0.8595 0.8595 1.0539 1.0539 1.4201 1.4201 4.6142 4.6142 4.7028 4.7028 4.8398 4.8398 5.5731 5.5731 5.6918 5.6918 10.7806 10.7806 11.4129 11.4129 k = 0.7326-0.1931-0.5859 ( 2300 PWs) bands (ev): -10.7888 -10.7888 -10.7393 -10.7393 -0.4387 -0.4387 -0.4238 -0.4238 0.3938 0.3938 0.8825 0.8825 1.0855 1.0855 1.3957 1.3957 4.6118 4.6118 4.6978 4.6978 4.8415 4.8415 5.5692 5.5692 5.6855 5.6855 10.7810 10.7810 11.4047 11.4047 k = 0.7269-0.1847-0.5693 ( 2302 PWs) bands (ev): -10.7919 -10.7919 -10.7575 -10.7575 -0.4277 -0.4277 -0.4061 -0.4061 0.4293 0.4293 0.9060 0.9060 1.1178 1.1178 1.3713 1.3713 4.6088 4.6088 4.6926 4.6926 4.8443 4.8443 5.5657 5.5657 5.6774 5.6774 10.7812 10.7812 11.4001 11.4001 k = 0.7212-0.1763-0.5527 ( 2298 PWs) bands (ev): -10.7955 -10.7955 -10.7762 -10.7762 -0.4181 -0.4181 -0.3826 -0.3826 0.4637 0.4637 0.9298 0.9298 1.1507 1.1507 1.3469 1.3469 4.6053 4.6053 4.6873 4.6873 4.8482 4.8482 5.5625 5.5625 5.6678 5.6678 10.7813 10.7813 11.3988 11.3988 k = 0.7156-0.1678-0.5362 ( 2296 PWs) bands (ev): -10.7996 -10.7996 -10.7953 -10.7953 -0.4074 -0.4074 -0.3558 -0.3558 0.4969 0.4969 0.9539 0.9539 1.1837 1.1837 1.3230 1.3230 4.6013 4.6013 4.6819 4.6819 4.8531 4.8531 5.5597 5.5597 5.6568 5.6568 10.7813 10.7813 11.4005 11.4005 k = 0.7099-0.1594-0.5196 ( 2296 PWs) bands (ev): -10.8150 -10.8150 -10.8038 -10.8038 -0.3950 -0.3950 -0.3263 -0.3263 0.5289 0.5289 0.9783 0.9783 1.2166 1.2166 1.3001 1.3001 4.5971 4.5971 4.6762 4.6762 4.8587 4.8587 5.5571 5.5571 5.6444 5.6444 10.7812 10.7812 11.4047 11.4047 k = 0.7042-0.1510-0.5030 ( 2292 PWs) bands (ev): -10.8350 -10.8350 -10.8085 -10.8085 -0.3809 -0.3809 -0.2947 -0.2947 0.5596 0.5596 1.0028 1.0028 1.2462 1.2462 1.2815 1.2815 4.5926 4.5926 4.6704 4.6704 4.8650 4.8650 5.5549 5.5549 5.6309 5.6309 10.7809 10.7809 11.4107 11.4107 k = 0.6985-0.1425-0.4864 ( 2292 PWs) bands (ev): -10.8554 -10.8554 -10.8136 -10.8136 -0.3649 -0.3649 -0.2613 -0.2613 0.5889 0.5889 1.0273 1.0273 1.2476 1.2476 1.2925 1.2925 4.5879 4.5879 4.6644 4.6644 4.8718 4.8718 5.5530 5.5530 5.6164 5.6164 10.7802 10.7802 11.4177 11.4177 k = 0.6929-0.1341-0.4699 ( 2304 PWs) bands (ev): -10.8760 -10.8760 -10.8191 -10.8191 -0.3472 -0.3472 -0.2263 -0.2263 0.6168 0.6168 1.0516 1.0516 1.2296 1.2296 1.3243 1.3243 4.5832 4.5832 4.6582 4.6582 4.8788 4.8788 5.5515 5.5515 5.6011 5.6011 10.7790 10.7790 11.4250 11.4250 k = 0.6872-0.1257-0.4533 ( 2304 PWs) bands (ev): -10.8968 -10.8968 -10.8248 -10.8248 -0.3276 -0.3276 -0.1902 -0.1902 0.6433 0.6433 1.0757 1.0757 1.2115 1.2115 1.3583 1.3583 4.5786 4.5786 4.6519 4.6519 4.8859 4.8859 5.5503 5.5503 5.5855 5.5855 10.7769 10.7769 11.4313 11.4313 k = 0.6815-0.1172-0.4367 ( 2310 PWs) bands (ev): -10.9179 -10.9179 -10.8308 -10.8308 -0.3063 -0.3063 -0.1534 -0.1534 0.6684 0.6684 1.0992 1.0992 1.1951 1.1951 1.3930 1.3930 4.5739 4.5739 4.6454 4.6454 4.8929 4.8929 5.5490 5.5490 5.5702 5.5702 10.7737 10.7737 11.4355 11.4355 k = 0.6758-0.1088-0.4202 ( 2308 PWs) bands (ev): -10.9390 -10.9390 -10.8371 -10.8371 -0.2833 -0.2833 -0.1165 -0.1165 0.6920 0.6920 1.1219 1.1219 1.1813 1.1813 1.4280 1.4280 4.5694 4.5694 4.6389 4.6389 4.8997 4.8997 5.5450 5.5450 5.5580 5.5580 10.7690 10.7690 11.4360 11.4360 k = 0.6702-0.1004-0.4036 ( 2308 PWs) bands (ev): -10.9601 -10.9601 -10.8435 -10.8435 -0.2585 -0.2585 -0.0799 -0.0799 0.7141 0.7141 1.1429 1.1429 1.1715 1.1715 1.4632 1.4632 4.5651 4.5651 4.6322 4.6322 4.9059 4.9059 5.5333 5.5333 5.5544 5.5544 10.7624 10.7624 11.4312 11.4312 k = 0.6645-0.0920-0.3870 ( 2300 PWs) bands (ev): -10.9813 -10.9813 -10.8502 -10.8502 -0.2322 -0.2322 -0.0443 -0.0443 0.7348 0.7348 1.1558 1.1558 1.1725 1.1725 1.4987 1.4987 4.5608 4.5608 4.6255 4.6255 4.9116 4.9116 5.5187 5.5187 5.5547 5.5547 10.7534 10.7534 11.4196 11.4196 k = 0.6588-0.0835-0.3704 ( 2302 PWs) bands (ev): -11.0023 -11.0023 -10.8571 -10.8571 -0.2043 -0.2043 -0.0102 -0.0102 0.7539 0.7539 1.1563 1.1563 1.1889 1.1889 1.5343 1.5343 4.5566 4.5566 4.6185 4.6185 4.9165 4.9165 5.5042 5.5042 5.5563 5.5563 10.7416 10.7416 11.3997 11.3997 k = 0.6532-0.0751-0.3539 ( 2298 PWs) bands (ev): -11.0233 -11.0233 -10.8640 -10.8640 -0.1749 -0.1749 0.0216 0.0216 0.7715 0.7715 1.1585 1.1585 1.2069 1.2069 1.5701 1.5701 4.5525 4.5525 4.6114 4.6114 4.9206 4.9206 5.4905 5.4905 5.5587 5.5587 10.7266 10.7266 11.3704 11.3704 k = 0.6475-0.0667-0.3373 ( 2294 PWs) bands (ev): -11.0440 -11.0440 -10.8711 -10.8711 -0.1441 -0.1441 0.0507 0.0507 0.7876 0.7876 1.1657 1.1657 1.2239 1.2239 1.6061 1.6061 4.5484 4.5484 4.6041 4.6041 4.9237 4.9237 5.4780 5.4780 5.5617 5.5617 10.7080 10.7080 11.3311 11.3311 k = 0.6418-0.0582-0.3207 ( 2292 PWs) bands (ev): -11.0644 -11.0644 -10.8783 -10.8783 -0.1120 -0.1120 0.0765 0.0765 0.8020 0.8020 1.1783 1.1783 1.2396 1.2396 1.6422 1.6422 4.5443 4.5443 4.5967 4.5967 4.9257 4.9257 5.4670 5.4670 5.5655 5.5655 10.6855 10.6855 11.2821 11.2821 k = 0.6361-0.0498-0.3042 ( 2294 PWs) bands (ev): -11.0846 -11.0846 -10.8855 -10.8855 -0.0786 -0.0786 0.0985 0.0985 0.8149 0.8149 1.1966 1.1966 1.2539 1.2539 1.6783 1.6783 4.5401 4.5401 4.5889 4.5889 4.9265 4.9265 5.4578 5.4578 5.5699 5.5699 10.6589 10.6589 11.2240 11.2240 k = 0.6305-0.0414-0.2876 ( 2298 PWs) bands (ev): -11.1044 -11.1044 -10.8926 -10.8926 -0.0440 -0.0440 0.1167 0.1167 0.8263 0.8263 1.2199 1.2199 1.2675 1.2675 1.7144 1.7144 4.5359 4.5359 4.5811 4.5811 4.9261 4.9261 5.4505 5.4505 5.5748 5.5748 10.6281 10.6281 11.1579 11.1579 k = 0.6248-0.0329-0.2710 ( 2300 PWs) bands (ev): -11.1238 -11.1238 -10.8998 -10.8998 -0.0084 -0.0084 0.1309 0.1309 0.8362 0.8362 1.2450 1.2450 1.2832 1.2832 1.7504 1.7504 4.5314 4.5314 4.5730 4.5730 4.9246 4.9246 5.4453 5.4453 5.5802 5.5802 10.5932 10.5932 11.0850 11.0850 k = 0.6191-0.0245-0.2544 ( 2300 PWs) bands (ev): -11.1427 -11.1427 -10.9069 -10.9069 0.0282 0.0282 0.1414 0.1414 0.8449 0.8449 1.2638 1.2638 1.3088 1.3088 1.7862 1.7862 4.5266 4.5266 4.5648 4.5648 4.9218 4.9218 5.4425 5.4425 5.5861 5.5861 10.5544 10.5544 11.0065 11.0065 k = 0.6134-0.0161-0.2379 ( 2304 PWs) bands (ev): -11.1611 -11.1611 -10.9139 -10.9139 0.0654 0.0654 0.1485 0.1485 0.8524 0.8524 1.2732 1.2732 1.3469 1.3469 1.8217 1.8217 4.5215 4.5215 4.5564 4.5564 4.9179 4.9179 5.4421 5.4421 5.5923 5.5923 10.5120 10.5120 10.9237 10.9237 k = 0.6078-0.0076-0.2213 ( 2298 PWs) bands (ev): -11.1789 -11.1789 -10.9208 -10.9208 0.1027 0.1027 0.1533 0.1533 0.8589 0.8589 1.2771 1.2771 1.3926 1.3926 1.8567 1.8567 4.5161 4.5161 4.5481 4.5481 4.9129 4.9129 5.4443 5.4443 5.5989 5.5989 10.4665 10.4665 10.8377 10.8377 k = 0.6021 0.0008-0.2047 ( 2302 PWs) bands (ev): -11.1960 -11.1960 -10.9276 -10.9276 0.1352 0.1352 0.1608 0.1608 0.8645 0.8645 1.2775 1.2775 1.4433 1.4433 1.8910 1.8910 4.5100 4.5100 4.5398 4.5398 4.9067 4.9067 5.4489 5.4489 5.6056 5.6056 10.4183 10.4183 10.7496 10.7496 k = 0.5964 0.0092-0.1882 ( 2302 PWs) bands (ev): -11.2125 -11.2125 -10.9341 -10.9341 0.1449 0.1449 0.1895 0.1895 0.8693 0.8693 1.2750 1.2750 1.4977 1.4977 1.9247 1.9247 4.5034 4.5034 4.5315 4.5315 4.8996 4.8996 5.4560 5.4560 5.6124 5.6124 10.3681 10.3681 10.6601 10.6601 k = 0.5908 0.0177-0.1716 ( 2296 PWs) bands (ev): -11.2283 -11.2283 -10.9405 -10.9405 0.1432 0.1432 0.2283 0.2283 0.8733 0.8733 1.2698 1.2698 1.5547 1.5547 1.9574 1.9574 4.4963 4.4963 4.5234 4.5234 4.8916 4.8916 5.4655 5.4655 5.6194 5.6194 10.3164 10.3164 10.5703 10.5703 k = 0.5851 0.0261-0.1550 ( 2296 PWs) bands (ev): -11.2434 -11.2434 -10.9466 -10.9466 0.1387 0.1387 0.2690 0.2690 0.8767 0.8767 1.2620 1.2620 1.6135 1.6135 1.9892 1.9892 4.4887 4.4887 4.5153 4.5153 4.8829 4.8829 5.4771 5.4771 5.6262 5.6262 10.2639 10.2639 10.4807 10.4807 k = 0.5794 0.0345-0.1385 ( 2290 PWs) bands (ev): -11.2576 -11.2576 -10.9524 -10.9524 0.1329 0.1329 0.3104 0.3104 0.8796 0.8796 1.2517 1.2517 1.6732 1.6732 2.0198 2.0198 4.4809 4.4809 4.5073 4.5073 4.8737 4.8737 5.4908 5.4908 5.6330 5.6330 10.2113 10.2113 10.3923 10.3923 k = 0.5737 0.0429-0.1219 ( 2296 PWs) bands (ev): -11.2711 -11.2711 -10.9580 -10.9580 0.1261 0.1261 0.3522 0.3522 0.8820 0.8820 1.2389 1.2389 1.7330 1.7330 2.0491 2.0491 4.4727 4.4727 4.4990 4.4990 4.8640 4.8640 5.5061 5.5061 5.6395 5.6395 10.1591 10.1591 10.3057 10.3057 k = 0.5681 0.0514-0.1053 ( 2296 PWs) bands (ev): -11.2837 -11.2837 -10.9632 -10.9632 0.1189 0.1189 0.3944 0.3944 0.8839 0.8839 1.2238 1.2238 1.7923 1.7923 2.0770 2.0770 4.4646 4.4646 4.4906 4.4906 4.8541 4.8541 5.5229 5.5229 5.6457 5.6457 10.1080 10.1080 10.2216 10.2216 k = 0.5624 0.0598-0.0887 ( 2292 PWs) bands (ev): -11.2953 -11.2953 -10.9681 -10.9681 0.1114 0.1114 0.4368 0.4368 0.8855 0.8855 1.2064 1.2064 1.8502 1.8502 2.1035 2.1035 4.4567 4.4567 4.4819 4.4819 4.8443 4.8443 5.5407 5.5407 5.6517 5.6517 10.0587 10.0587 10.1407 10.1407 k = 0.5567 0.0682-0.0722 ( 2290 PWs) bands (ev): -11.3061 -11.3061 -10.9727 -10.9727 0.1040 0.1040 0.4792 0.4792 0.8868 0.8868 1.1868 1.1868 1.9060 1.9060 2.1285 2.1285 4.4491 4.4491 4.4730 4.4730 4.8346 4.8346 5.5592 5.5592 5.6572 5.6572 10.0115 10.0115 10.0638 10.0638 k = 0.5511 0.0767-0.0556 ( 2296 PWs) bands (ev): -11.3159 -11.3159 -10.9769 -10.9769 0.0968 0.0968 0.5216 0.5216 0.8877 0.8877 1.1650 1.1650 1.9587 1.9587 2.1521 2.1521 4.4419 4.4419 4.4639 4.4639 4.8252 4.8252 5.5778 5.5778 5.6623 5.6623 9.9671 9.9671 9.9916 9.9916 k = 0.5454 0.0851-0.0390 ( 2292 PWs) bands (ev): -11.3248 -11.3248 -10.9807 -10.9807 0.0899 0.0899 0.5639 0.5639 0.8885 0.8885 1.1413 1.1413 2.0077 2.0077 2.1741 2.1741 4.4352 4.4352 4.4548 4.4548 4.8165 4.8165 5.5963 5.5963 5.6671 5.6671 9.9228 9.9228 9.9279 9.9279 k = 0.5397 0.0935-0.0225 ( 2304 PWs) bands (ev): -11.3327 -11.3327 -10.9840 -10.9840 0.0836 0.0836 0.6059 0.6059 0.8890 0.8890 1.1156 1.1156 2.0519 2.0519 2.1949 2.1949 4.4290 4.4290 4.4458 4.4458 4.8083 4.8083 5.6139 5.6139 5.6713 5.6713 9.8631 9.8631 9.8893 9.8893 k = 0.5340 0.1020-0.0059 ( 2298 PWs) bands (ev): -11.3395 -11.3395 -10.9870 -10.9870 0.0779 0.0779 0.6475 0.6475 0.8894 0.8894 1.0881 1.0881 2.0906 2.0906 2.2144 2.2144 4.4237 4.4237 4.4372 4.4372 4.8011 4.8011 5.6303 5.6303 5.6751 5.6751 9.8087 9.8087 9.8561 9.8561 k = 0.5284 0.1104 0.0107 ( 2304 PWs) bands (ev): -11.3453 -11.3453 -10.9895 -10.9895 0.0730 0.0730 0.6886 0.6886 0.8897 0.8897 1.0590 1.0590 2.1230 2.1230 2.2326 2.2326 4.4191 4.4191 4.4291 4.4291 4.7948 4.7948 5.6449 5.6449 5.6785 5.6785 9.7615 9.7615 9.8275 9.8275 k = 0.5227 0.1188 0.0273 ( 2300 PWs) bands (ev): -11.3501 -11.3501 -10.9916 -10.9916 0.0688 0.0688 0.7290 0.7290 0.8898 0.8898 1.0284 1.0284 2.1487 2.1487 2.2494 2.2494 4.4152 4.4152 4.4221 4.4221 4.7896 4.7896 5.6573 5.6573 5.6817 5.6817 9.7220 9.7220 9.8036 9.8036 k = 0.5170 0.1273 0.0438 ( 2302 PWs) bands (ev): -11.3539 -11.3539 -10.9932 -10.9932 0.0655 0.0655 0.7685 0.7685 0.8898 0.8898 0.9966 0.9966 2.1678 2.1678 2.2640 2.2640 4.4121 4.4121 4.4162 4.4162 4.7855 4.7855 5.6668 5.6668 5.6847 5.6847 9.6907 9.6907 9.7848 9.7848 k = 0.5113 0.1357 0.0604 ( 2302 PWs) bands (ev): -11.3565 -11.3565 -10.9944 -10.9944 0.0631 0.0631 0.8067 0.8067 0.8895 0.8895 0.9642 0.9642 2.1808 2.1808 2.2755 2.2755 4.4098 4.4098 4.4119 4.4119 4.7826 4.7826 5.6731 5.6731 5.6876 5.6876 9.6681 9.6681 9.7712 9.7712 k = 0.5057 0.1441 0.0770 ( 2302 PWs) bands (ev): -11.3581 -11.3581 -10.9951 -10.9951 0.0617 0.0617 0.8421 0.8421 0.8880 0.8880 0.9336 0.9336 2.1883 2.1883 2.2828 2.2828 4.4082 4.4082 4.4095 4.4095 4.7808 4.7808 5.6764 5.6764 5.6899 5.6899 9.6544 9.6544 9.7630 9.7630 k = 0.5000 0.1525 0.0935 ( 2304 PWs) bands (ev): -11.3587 -11.3587 -10.9953 -10.9953 0.0612 0.0612 0.8642 0.8642 0.8836 0.8836 0.9170 0.9170 2.1907 2.1907 2.2853 2.2853 4.4075 4.4075 4.4088 4.4088 4.7802 4.7802 5.6774 5.6774 5.6908 5.6908 9.6498 9.6498 9.7603 9.7603 k = 0.5000 0.1525 0.0935 ( 2304 PWs) bands (ev): -11.3587 -11.3587 -10.9953 -10.9953 0.0612 0.0612 0.8642 0.8642 0.8836 0.8836 0.9170 0.9170 2.1907 2.1907 2.2853 2.2853 4.4075 4.4075 4.4088 4.4088 4.7802 4.7802 5.6774 5.6774 5.6908 5.6908 9.6498 9.6498 9.7603 9.7603 k = 0.4821 0.1471 0.0902 ( 2301 PWs) bands (ev): -11.3602 -11.3602 -10.9936 -10.9936 0.0498 0.0498 0.8640 0.8640 0.8969 0.8969 0.9173 0.9173 2.1901 2.1901 2.2847 2.2847 4.4075 4.4075 4.4088 4.4088 4.7799 4.7799 5.6778 5.6778 5.6912 5.6912 9.6408 9.6408 9.7667 9.7667 k = 0.4643 0.1417 0.0869 ( 2301 PWs) bands (ev): -11.3645 -11.3645 -10.9886 -10.9886 0.0176 0.0176 0.8645 0.8645 0.9182 0.9182 0.9338 0.9338 2.1885 2.1885 2.2829 2.2829 4.4075 4.4075 4.4088 4.4088 4.7789 4.7789 5.6790 5.6790 5.6924 5.6924 9.6177 9.6177 9.7822 9.7822 k = 0.4464 0.1362 0.0835 ( 2298 PWs) bands (ev): -11.3715 -11.3715 -10.9806 -10.9806 -0.0307 -0.0307 0.8658 0.8658 0.9197 0.9197 0.9893 0.9893 2.1857 2.1857 2.2800 2.2800 4.4074 4.4074 4.4088 4.4088 4.7773 4.7773 5.6810 5.6810 5.6943 5.6943 9.5856 9.5856 9.8017 9.8017 k = 0.4286 0.1308 0.0802 ( 2298 PWs) bands (ev): -11.3806 -11.3806 -10.9699 -10.9699 -0.0901 -0.0901 0.8679 0.8679 0.9218 0.9218 1.0584 1.0584 2.1819 2.1819 2.2759 2.2759 4.4073 4.4073 4.4088 4.4088 4.7750 4.7750 5.6838 5.6838 5.6970 5.6970 9.5472 9.5472 9.8231 9.8231 k = 0.4107 0.1253 0.0768 ( 2304 PWs) bands (ev): -11.3916 -11.3916 -10.9570 -10.9570 -0.1564 -0.1564 0.8705 0.8705 0.9244 0.9244 1.1371 1.1371 2.1770 2.1770 2.2708 2.2708 4.4071 4.4071 4.4087 4.4087 4.7720 4.7720 5.6872 5.6872 5.7005 5.7005 9.5035 9.5035 9.8456 9.8456 k = 0.3929 0.1199 0.0735 ( 2316 PWs) bands (ev): -11.4039 -11.4039 -10.9424 -10.9424 -0.2266 -0.2266 0.8736 0.8736 0.9276 0.9276 1.2222 1.2222 2.1713 2.1713 2.2646 2.2646 4.4069 4.4069 4.4087 4.4087 4.7683 4.7683 5.6913 5.6913 5.7045 5.7045 9.4552 9.4552 9.8691 9.8691 k = 0.3750 0.1144 0.0702 ( 2313 PWs) bands (ev): -11.4172 -11.4172 -10.9265 -10.9265 -0.2986 -0.2986 0.8774 0.8774 0.9312 0.9312 1.3117 1.3117 2.1647 2.1647 2.2575 2.2575 4.4068 4.4068 4.4087 4.4087 4.7641 4.7641 5.6961 5.6961 5.7092 5.7092 9.4027 9.4027 9.8938 9.8938 k = 0.3571 0.1090 0.0668 ( 2319 PWs) bands (ev): -11.4312 -11.4312 -10.9097 -10.9097 -0.3712 -0.3712 0.8816 0.8816 0.9354 0.9354 1.4039 1.4039 2.1574 2.1574 2.2495 2.2495 4.4065 4.4065 4.4087 4.4087 4.7591 4.7591 5.7014 5.7014 5.7145 5.7145 9.3467 9.3467 9.9197 9.9197 k = 0.3393 0.1035 0.0635 ( 2319 PWs) bands (ev): -11.4455 -11.4455 -10.8922 -10.8922 -0.4431 -0.4431 0.8862 0.8862 0.9400 0.9400 1.4976 1.4976 2.1495 2.1495 2.2407 2.2407 4.4063 4.4063 4.4087 4.4087 4.7538 4.7538 5.7072 5.7072 5.7202 5.7202 9.2877 9.2877 9.9469 9.9469 k = 0.3214 0.0981 0.0601 ( 2328 PWs) bands (ev): -11.4599 -11.4599 -10.8743 -10.8743 -0.5138 -0.5138 0.8913 0.8913 0.9450 0.9450 1.5917 1.5917 2.1413 2.1413 2.2312 2.2312 4.4059 4.4059 4.4085 4.4085 4.7477 4.7477 5.7134 5.7134 5.7263 5.7263 9.2262 9.2262 9.9753 9.9753 k = 0.3036 0.0926 0.0568 ( 2328 PWs) bands (ev): -11.4742 -11.4742 -10.8563 -10.8563 -0.5825 -0.5825 0.8967 0.8967 0.9503 0.9503 1.6853 1.6853 2.1330 2.1330 2.2212 2.2212 4.4056 4.4056 4.4085 4.4085 4.7412 4.7412 5.7199 5.7199 5.7328 5.7328 9.1629 9.1629 10.0048 10.0048 k = 0.2857 0.0872 0.0535 ( 2322 PWs) bands (ev): -11.4883 -11.4883 -10.8385 -10.8385 -0.6489 -0.6489 0.9024 0.9024 0.9560 0.9560 1.7774 1.7774 2.1253 2.1253 2.2107 2.2107 4.4052 4.4052 4.4085 4.4085 4.7342 4.7342 5.7267 5.7267 5.7395 5.7395 9.0985 9.0985 10.0354 10.0354 k = 0.2679 0.0817 0.0501 ( 2322 PWs) bands (ev): -11.5020 -11.5020 -10.8208 -10.8208 -0.7126 -0.7126 0.9084 0.9084 0.9619 0.9619 1.8661 1.8661 2.1193 2.1193 2.1999 2.1999 4.4049 4.4049 4.4085 4.4085 4.7266 4.7266 5.7337 5.7337 5.7464 5.7464 9.0336 9.0336 10.0669 10.0669 k = 0.2500 0.0763 0.0468 ( 2328 PWs) bands (ev): -11.5152 -11.5152 -10.8037 -10.8037 -0.7733 -0.7733 0.9145 0.9145 0.9679 0.9679 1.9474 1.9474 2.1186 2.1186 2.1889 2.1889 4.4044 4.4044 4.4084 4.4084 4.7186 4.7186 5.7406 5.7406 5.7533 5.7533 8.9688 8.9688 10.0991 10.0991 k = 0.2321 0.0708 0.0434 ( 2328 PWs) bands (ev): -11.5278 -11.5278 -10.7871 -10.7871 -0.8308 -0.8308 0.9207 0.9207 0.9740 0.9740 2.0097 2.0097 2.1345 2.1345 2.1778 2.1778 4.4040 4.4040 4.4083 4.4083 4.7103 4.7103 5.7476 5.7476 5.7602 5.7602 8.9049 8.9049 10.1316 10.1316 k = 0.2143 0.0654 0.0401 ( 2322 PWs) bands (ev): -11.5397 -11.5397 -10.7712 -10.7712 -0.8848 -0.8848 0.9270 0.9270 0.9802 0.9802 2.0366 2.0366 2.1667 2.1667 2.1830 2.1830 4.4036 4.4036 4.4083 4.4083 4.7016 4.7016 5.7545 5.7545 5.7670 5.7670 8.8425 8.8425 10.1642 10.1642 k = 0.1964 0.0599 0.0367 ( 2322 PWs) bands (ev): -11.5509 -11.5509 -10.7561 -10.7561 -0.9351 -0.9351 0.9332 0.9332 0.9863 0.9863 2.0398 2.0398 2.1559 2.1559 2.2516 2.2516 4.4031 4.4031 4.4083 4.4083 4.6927 4.6927 5.7612 5.7612 5.7736 5.7736 8.7822 8.7822 10.1966 10.1966 k = 0.1786 0.0545 0.0334 ( 2327 PWs) bands (ev): -11.5613 -11.5613 -10.7420 -10.7420 -0.9816 -0.9816 0.9392 0.9392 0.9922 0.9922 2.0354 2.0354 2.1454 2.1454 2.3242 2.3242 4.4026 4.4026 4.4082 4.4082 4.6837 4.6837 5.7676 5.7676 5.7799 5.7799 8.7246 8.7246 10.2282 10.2282 k = 0.1607 0.0490 0.0301 ( 2339 PWs) bands (ev): -11.5708 -11.5708 -10.7290 -10.7290 -1.0241 -1.0241 0.9450 0.9450 0.9978 0.9978 2.0286 2.0286 2.1354 2.1354 2.3948 2.3948 4.4019 4.4019 4.4081 4.4081 4.6747 4.6747 5.7736 5.7736 5.7859 5.7859 8.6703 8.6703 10.2588 10.2588 k = 0.1429 0.0436 0.0267 ( 2324 PWs) bands (ev): -11.5795 -11.5795 -10.7170 -10.7170 -1.0624 -1.0624 0.9505 0.9505 1.0033 1.0033 2.0212 2.0212 2.1260 2.1260 2.4612 2.4612 4.4015 4.4015 4.4082 4.4082 4.6659 4.6659 5.7792 5.7792 5.7915 5.7915 8.6200 8.6200 10.2878 10.2878 k = 0.1250 0.0381 0.0234 ( 2324 PWs) bands (ev): -11.5872 -11.5872 -10.7063 -10.7063 -1.0966 -1.0966 0.9556 0.9556 1.0083 1.0083 2.0138 2.0138 2.1174 2.1174 2.5223 2.5223 4.4010 4.4010 4.4081 4.4081 4.6574 4.6574 5.7844 5.7844 5.7966 5.7966 8.5741 8.5741 10.3148 10.3148 k = 0.1071 0.0327 0.0200 ( 2321 PWs) bands (ev): -11.5939 -11.5939 -10.6969 -10.6969 -1.1264 -1.1264 0.9602 0.9602 1.0128 1.0128 2.0069 2.0069 2.1096 2.1096 2.5772 2.5772 4.4005 4.4005 4.4081 4.4081 4.6495 4.6495 5.7890 5.7890 5.8011 5.8011 8.5331 8.5331 10.3394 10.3394 k = 0.0893 0.0272 0.0167 ( 2327 PWs) bands (ev): -11.5996 -11.5996 -10.6888 -10.6888 -1.1517 -1.1517 0.9643 0.9643 1.0168 1.0168 2.0008 2.0008 2.1029 2.1029 2.6250 2.6250 4.3999 4.3999 4.4081 4.4081 4.6423 4.6423 5.7929 5.7929 5.8050 5.8050 8.4976 8.4976 10.3611 10.3611 k = 0.0714 0.0218 0.0134 ( 2327 PWs) bands (ev): -11.6044 -11.6044 -10.6821 -10.6821 -1.1726 -1.1726 0.9678 0.9678 1.0202 1.0202 1.9955 1.9955 2.0972 2.0972 2.6651 2.6651 4.3995 4.3995 4.4080 4.4080 4.6360 4.6360 5.7962 5.7962 5.8083 5.8083 8.4680 8.4680 10.3795 10.3795 k = 0.0536 0.0163 0.0100 ( 2330 PWs) bands (ev): -11.6081 -11.6081 -10.6768 -10.6768 -1.1888 -1.1888 0.9705 0.9705 1.0229 1.0229 1.9913 1.9913 2.0926 2.0926 2.6970 2.6970 4.3990 4.3990 4.4080 4.4080 4.6308 4.6308 5.7989 5.7989 5.8109 5.8109 8.4446 8.4446 10.3943 10.3943 k = 0.0357 0.0109 0.0067 ( 2330 PWs) bands (ev): -11.6107 -11.6107 -10.6731 -10.6731 -1.2005 -1.2005 0.9725 0.9725 1.0248 1.0248 1.9882 1.9882 2.0894 2.0894 2.7201 2.7201 4.3987 4.3987 4.4079 4.4079 4.6270 4.6270 5.8007 5.8007 5.8128 5.8128 8.4276 8.4276 10.4051 10.4051 k = 0.0179 0.0054 0.0033 ( 2336 PWs) bands (ev): -11.6123 -11.6123 -10.6708 -10.6708 -1.2075 -1.2075 0.9737 0.9737 1.0260 1.0260 1.9864 1.9864 2.0874 2.0874 2.7341 2.7341 4.3985 4.3985 4.4079 4.4079 4.6246 4.6246 5.8019 5.8019 5.8139 5.8139 8.4173 8.4173 10.4116 10.4116 k = 0.0000 0.0000 0.0000 ( 2345 PWs) bands (ev): -11.6128 -11.6128 -10.6700 -10.6700 -1.2098 -1.2098 0.9741 0.9741 1.0264 1.0264 1.9857 1.9857 2.0867 2.0867 2.7388 2.7388 4.3984 4.3984 4.4079 4.4079 4.6238 4.6238 5.8022 5.8022 5.8142 5.8142 8.4139 8.4139 10.4138 10.4138 k = 0.0000 0.0000 0.0000 ( 2345 PWs) bands (ev): -11.6128 -11.6128 -10.6700 -10.6700 -1.2098 -1.2098 0.9741 0.9741 1.0264 1.0264 1.9857 1.9857 2.0867 2.0867 2.7388 2.7388 4.3984 4.3984 4.4079 4.4079 4.6238 4.6238 5.8022 5.8022 5.8142 5.8142 8.4139 8.4139 10.4138 10.4138 k = 0.0056-0.0084-0.0165 ( 2331 PWs) bands (ev): -11.6123 -11.6123 -10.6698 -10.6698 -1.2091 -1.2091 0.9733 0.9733 1.0256 1.0256 1.9831 1.9831 2.0840 2.0840 2.7391 2.7391 4.3991 4.3991 4.4086 4.4086 4.6243 4.6243 5.8015 5.8015 5.8136 5.8136 8.4178 8.4178 10.4181 10.4181 k = 0.0113-0.0168-0.0329 ( 2325 PWs) bands (ev): -11.6107 -11.6107 -10.6692 -10.6692 -1.2070 -1.2070 0.9707 0.9707 1.0234 1.0234 1.9751 1.9751 2.0762 2.0762 2.7400 2.7400 4.4011 4.4011 4.4105 4.4105 4.6257 4.6257 5.7990 5.7990 5.8116 5.8116 8.4295 8.4295 10.4309 10.4309 k = 0.0169-0.0251-0.0494 ( 2325 PWs) bands (ev): -11.6081 -11.6081 -10.6683 -10.6683 -1.2035 -1.2035 0.9659 0.9659 1.0201 1.0201 1.9609 1.9609 2.0643 2.0643 2.7414 2.7414 4.4041 4.4041 4.4139 4.4139 4.6281 4.6281 5.7944 5.7944 5.8086 5.8086 8.4488 8.4488 10.4522 10.4522 k = 0.0226-0.0335-0.0659 ( 2325 PWs) bands (ev): -11.6044 -11.6044 -10.6669 -10.6669 -1.1986 -1.1986 0.9582 0.9582 1.0166 1.0166 1.9398 1.9398 2.0493 2.0493 2.7433 2.7433 4.4079 4.4079 4.4186 4.4186 4.6314 4.6314 5.7877 5.7877 5.8050 5.8050 8.4756 8.4756 10.4816 10.4816 k = 0.0282-0.0419-0.0824 ( 2325 PWs) bands (ev): -11.5997 -11.5997 -10.6652 -10.6652 -1.1923 -1.1923 0.9473 0.9473 1.0135 1.0135 1.9110 1.9110 2.0325 2.0325 2.7454 2.7454 4.4123 4.4123 4.4245 4.4245 4.6357 4.6357 5.7789 5.7789 5.8010 5.8010 8.5098 8.5098 10.5189 10.5189 k = 0.0338-0.0503-0.0988 ( 2329 PWs) bands (ev): -11.5940 -11.5940 -10.6631 -10.6631 -1.1846 -1.1846 0.9329 0.9329 1.0109 1.0109 1.8743 1.8743 2.0146 2.0146 2.7477 2.7477 4.4172 4.4172 4.4314 4.4314 4.6410 4.6410 5.7685 5.7685 5.7963 5.7963 8.5510 8.5510 10.5637 10.5637 k = 0.0395-0.0587-0.1153 ( 2325 PWs) bands (ev): -11.5872 -11.5872 -10.6607 -10.6607 -1.1756 -1.1756 0.9153 0.9153 1.0089 1.0089 1.8303 1.8303 1.9958 1.9958 2.7498 2.7498 4.4228 4.4228 4.4390 4.4390 4.6474 4.6474 5.7568 5.7568 5.7909 5.7909 8.5989 8.5989 10.6157 10.6157 k = 0.0451-0.0671-0.1318 ( 2327 PWs) bands (ev): -11.5795 -11.5795 -10.6579 -10.6579 -1.1653 -1.1653 0.8947 0.8947 1.0075 1.0075 1.7797 1.7797 1.9759 1.9759 2.7517 2.7517 4.4288 4.4288 4.4469 4.4469 4.6548 4.6548 5.7442 5.7442 5.7849 5.7849 8.6532 8.6532 10.6743 10.6743 k = 0.0508-0.0754-0.1483 ( 2329 PWs) bands (ev): -11.5707 -11.5707 -10.6548 -10.6548 -1.1538 -1.1538 0.8715 0.8715 1.0063 1.0063 1.7233 1.7233 1.9547 1.9547 2.7531 2.7531 4.4353 4.4353 4.4549 4.4549 4.6633 4.6633 5.7312 5.7312 5.7780 5.7780 8.7135 8.7135 10.7391 10.7391 k = 0.0564-0.0838-0.1647 ( 2325 PWs) bands (ev): -11.5611 -11.5611 -10.6513 -10.6513 -1.1410 -1.1410 0.8460 0.8460 1.0053 1.0053 1.6621 1.6621 1.9322 1.9322 2.7537 2.7537 4.4421 4.4421 4.4629 4.4629 4.6727 4.6727 5.7181 5.7181 5.7704 5.7704 8.7793 8.7793 10.8095 10.8095 k = 0.0620-0.0922-0.1812 ( 2317 PWs) bands (ev): -11.5505 -11.5505 -10.6476 -10.6476 -1.1271 -1.1271 0.8187 0.8187 1.0042 1.0042 1.5969 1.5969 1.9081 1.9081 2.7533 2.7533 4.4490 4.4490 4.4711 4.4711 4.6830 4.6830 5.7054 5.7054 5.7620 5.7620 8.8501 8.8501 10.8851 10.8851 k = 0.0677-0.1006-0.1977 ( 2315 PWs) bands (ev): -11.5389 -11.5389 -10.6435 -10.6435 -1.1121 -1.1121 0.7897 0.7897 1.0031 1.0031 1.5284 1.5284 1.8826 1.8826 2.7518 2.7518 4.4558 4.4558 4.4793 4.4793 4.6940 4.6940 5.6933 5.6933 5.7527 5.7527 8.9255 8.9255 10.9653 10.9653 k = 0.0733-0.1090-0.2142 ( 2317 PWs) bands (ev): -11.5266 -11.5266 -10.6392 -10.6392 -1.0960 -1.0960 0.7593 0.7593 1.0017 1.0017 1.4573 1.4573 1.8555 1.8555 2.7488 2.7488 4.4621 4.4621 4.4879 4.4879 4.7055 4.7055 5.6821 5.6821 5.7427 5.7427 9.0050 9.0050 11.0496 11.0496 k = 0.0790-0.1173-0.2306 ( 2315 PWs) bands (ev): -11.5133 -11.5133 -10.6346 -10.6346 -1.0790 -1.0790 0.7277 0.7277 1.0000 1.0000 1.3841 1.3841 1.8271 1.8271 2.7442 2.7442 4.4679 4.4679 4.4971 4.4971 4.7174 4.7174 5.6721 5.6721 5.7321 5.7321 9.0879 9.0879 11.1375 11.1375 k = 0.0846-0.1257-0.2471 ( 2309 PWs) bands (ev): -11.4993 -11.4993 -10.6299 -10.6299 -1.0610 -1.0610 0.6952 0.6952 0.9979 0.9979 1.3097 1.3097 1.7972 1.7972 2.7380 2.7380 4.4729 4.4729 4.5069 4.5069 4.7296 4.7296 5.6635 5.6635 5.7208 5.7208 9.1738 9.1738 11.2285 11.2285 k = 0.0902-0.1341-0.2636 ( 2313 PWs) bands (ev): -11.4844 -11.4844 -10.6249 -10.6249 -1.0423 -1.0423 0.6620 0.6620 0.9951 0.9951 1.2345 1.2345 1.7661 1.7661 2.7299 2.7299 4.4771 4.4771 4.5172 4.5172 4.7418 4.7418 5.6565 5.6565 5.7090 5.7090 9.2621 9.2621 11.3221 11.3221 k = 0.0959-0.1425-0.2801 ( 2311 PWs) bands (ev): -11.4689 -11.4689 -10.6197 -10.6197 -1.0229 -1.0229 0.6283 0.6283 0.9912 0.9912 1.1594 1.1594 1.7338 1.7338 2.7199 2.7199 4.4807 4.4807 4.5281 4.5281 4.7540 4.7540 5.6511 5.6511 5.6967 5.6967 9.3521 9.3521 11.4179 11.4179 k = 0.1015-0.1509-0.2965 ( 2317 PWs) bands (ev): -11.4526 -11.4526 -10.6143 -10.6143 -1.0029 -1.0029 0.5943 0.5943 0.9851 0.9851 1.0860 1.0860 1.7005 1.7005 2.7079 2.7079 4.4838 4.4838 4.5393 4.5393 4.7659 4.7659 5.6474 5.6474 5.6842 5.6842 9.4433 9.4433 11.5154 11.5154 k = 0.1071-0.1593-0.3130 ( 2317 PWs) bands (ev): -11.4357 -11.4357 -10.6089 -10.6089 -0.9824 -0.9824 0.5600 0.5600 0.9692 0.9692 1.0223 1.0223 1.6662 1.6662 2.6940 2.6940 4.4864 4.4864 4.5509 4.5509 4.7775 4.7775 5.6449 5.6449 5.6720 5.6720 9.5350 9.5350 11.6141 11.6141 k = 0.1128-0.1676-0.3295 ( 2315 PWs) bands (ev): -11.4182 -11.4182 -10.6033 -10.6033 -0.9616 -0.9616 0.5258 0.5258 0.9184 0.9184 0.9936 0.9936 1.6310 1.6310 2.6780 2.6780 4.4887 4.4887 4.5628 4.5628 4.7887 4.7887 5.6422 5.6422 5.6616 5.6616 9.6265 9.6265 11.7133 11.7133 k = 0.1184-0.1760-0.3460 ( 2313 PWs) bands (ev): -11.4001 -11.4001 -10.5976 -10.5976 -0.9407 -0.9407 0.4917 0.4917 0.8497 0.8497 0.9835 0.9835 1.5952 1.5952 2.6602 2.6602 4.4907 4.4907 4.5747 4.5747 4.7994 4.7994 5.6356 5.6356 5.6568 5.6568 9.7172 9.7172 11.8111 11.8111 k = 0.1241-0.1844-0.3624 ( 2313 PWs) bands (ev): -11.3814 -11.3814 -10.5919 -10.5919 -0.9199 -0.9199 0.4579 0.4579 0.7794 0.7794 0.9758 0.9758 1.5587 1.5587 2.6405 2.6405 4.4925 4.4925 4.5868 4.5868 4.8095 4.8095 5.6244 5.6244 5.6583 5.6583 9.8061 9.8061 11.8454 11.8454 k = 0.1297-0.1928-0.3789 ( 2309 PWs) bands (ev): -11.3623 -11.3623 -10.5861 -10.5861 -0.8992 -0.8992 0.4245 0.4245 0.7104 0.7104 0.9680 0.9680 1.5218 1.5218 2.6190 2.6190 4.4941 4.4941 4.5988 4.5988 4.8188 4.8188 5.6118 5.6118 5.6630 5.6630 9.8924 9.8924 11.7870 11.7870 k = 0.1353-0.2012-0.3954 ( 2313 PWs) bands (ev): -11.3428 -11.3428 -10.5804 -10.5804 -0.8790 -0.8790 0.3916 0.3916 0.6436 0.6436 0.9596 0.9596 1.4845 1.4845 2.5958 2.5958 4.4956 4.4956 4.6108 4.6108 4.8273 4.8273 5.5988 5.5988 5.6697 5.6697 9.9751 9.9751 11.7315 11.7315 k = 0.1410-0.2095-0.4119 ( 2311 PWs) bands (ev): -11.3230 -11.3230 -10.5746 -10.5746 -0.8595 -0.8595 0.3594 0.3594 0.5796 0.5796 0.9503 0.9503 1.4470 1.4470 2.5711 2.5711 4.4971 4.4971 4.6227 4.6227 4.8350 4.8350 5.5860 5.5860 5.6779 5.6779 10.0531 10.0531 11.6830 11.6830 k = 0.1466-0.2179-0.4283 ( 2311 PWs) bands (ev): -11.3028 -11.3028 -10.5689 -10.5689 -0.8410 -0.8410 0.3278 0.3278 0.5188 0.5188 0.9401 0.9401 1.4093 1.4093 2.5450 2.5450 4.4986 4.4986 4.6344 4.6344 4.8419 4.8419 5.5736 5.5736 5.6873 5.6873 10.1253 10.1253 11.6428 11.6428 k = 0.1523-0.2263-0.4448 ( 2305 PWs) bands (ev): -11.2824 -11.2824 -10.5634 -10.5634 -0.8237 -0.8237 0.2971 0.2971 0.4618 0.4618 0.9289 0.9289 1.3716 1.3716 2.5177 2.5177 4.5002 4.5002 4.6459 4.6459 4.8479 4.8479 5.5618 5.5618 5.6977 5.6977 10.1904 10.1904 11.6122 11.6122 k = 0.1579-0.2347-0.4613 ( 2305 PWs) bands (ev): -11.2617 -11.2617 -10.5579 -10.5579 -0.8080 -0.8080 0.2672 0.2672 0.4089 0.4089 0.9166 0.9166 1.3339 1.3339 2.4891 2.4891 4.5018 4.5018 4.6571 4.6571 4.8528 4.8528 5.5506 5.5506 5.7088 5.7088 10.2472 10.2472 11.5921 11.5921 k = 0.1635-0.2431-0.4778 ( 2309 PWs) bands (ev): -11.2410 -11.2410 -10.5525 -10.5525 -0.7941 -0.7941 0.2382 0.2382 0.3605 0.3605 0.9031 0.9031 1.2964 1.2964 2.4596 2.4596 4.5035 4.5035 4.6680 4.6680 4.8568 4.8568 5.5402 5.5402 5.7203 5.7203 10.2948 10.2948 11.5833 11.5833 k = 0.1692-0.2515-0.4942 ( 2309 PWs) bands (ev): -11.2201 -11.2201 -10.5474 -10.5474 -0.7824 -0.7824 0.2102 0.2102 0.3169 0.3169 0.8886 0.8886 1.2592 1.2592 2.4293 2.4293 4.5053 4.5053 4.6786 4.6786 4.8599 4.8599 5.5307 5.5307 5.7321 5.7321 10.3325 10.3325 11.5862 11.5862 k = 0.1748-0.2598-0.5107 ( 2309 PWs) bands (ev): -11.1993 -11.1993 -10.5424 -10.5424 -0.7730 -0.7730 0.1833 0.1833 0.2785 0.2785 0.8729 0.8729 1.2222 1.2222 2.3982 2.3982 4.5073 4.5073 4.6888 4.6888 4.8621 4.8621 5.5222 5.5222 5.7440 5.7440 10.3604 10.3604 11.6007 11.6007 k = 0.1805-0.2682-0.5272 ( 2307 PWs) bands (ev): -11.1785 -11.1785 -10.5376 -10.5376 -0.7661 -0.7661 0.1577 0.1577 0.2452 0.2452 0.8561 0.8561 1.1857 1.1857 2.3667 2.3667 4.5095 4.5095 4.6987 4.6987 4.8634 4.8634 5.5146 5.5146 5.7557 5.7557 10.3790 10.3790 11.6260 11.6260 k = 0.1861-0.2766-0.5437 ( 2309 PWs) bands (ev): -11.1578 -11.1578 -10.5331 -10.5331 -0.7618 -0.7618 0.1335 0.1335 0.2170 0.2170 0.8382 0.8382 1.1497 1.1497 2.3347 2.3347 4.5118 4.5118 4.7080 4.7080 4.8639 4.8639 5.5082 5.5082 5.7671 5.7671 10.3893 10.3893 11.6608 11.6608 k = 0.1917-0.2850-0.5601 ( 2311 PWs) bands (ev): -11.1372 -11.1372 -10.5288 -10.5288 -0.7602 -0.7602 0.1110 0.1110 0.1937 0.1937 0.8193 0.8193 1.1143 1.1143 2.3024 2.3024 4.5143 4.5143 4.7169 4.7169 4.8638 4.8638 5.5027 5.5027 5.7779 5.7779 10.3928 10.3928 11.7033 11.7033 k = 0.1974-0.2934-0.5766 ( 2305 PWs) bands (ev): -11.1169 -11.1169 -10.5248 -10.5248 -0.7610 -0.7610 0.0902 0.0902 0.1749 0.1749 0.7996 0.7996 1.0795 1.0795 2.2700 2.2700 4.5171 4.5171 4.7253 4.7253 4.8632 4.8632 5.4984 5.4984 5.7880 5.7880 10.3911 10.3911 11.7518 11.7518 k = 0.2030-0.3017-0.5931 ( 2305 PWs) bands (ev): -11.0968 -11.0968 -10.5211 -10.5211 -0.7639 -0.7639 0.0712 0.0712 0.1602 0.1602 0.7792 0.7792 1.0454 1.0454 2.2375 2.2375 4.5201 4.5201 4.7332 4.7332 4.8622 4.8622 5.4950 5.4950 5.7972 5.7972 10.3855 10.3855 11.8043 11.8043 k = 0.2087-0.3101-0.6096 ( 2305 PWs) bands (ev): -11.0771 -11.0771 -10.5178 -10.5178 -0.7686 -0.7686 0.0539 0.0539 0.1491 0.1491 0.7582 0.7582 1.0122 1.0122 2.2052 2.2052 4.5232 4.5232 4.7404 4.7404 4.8609 4.8609 5.4925 5.4925 5.8054 5.8054 10.3774 10.3774 11.8592 11.8592 k = 0.2143-0.3185-0.6260 ( 2303 PWs) bands (ev): -11.0578 -11.0578 -10.5148 -10.5148 -0.7745 -0.7745 0.0382 0.0382 0.1411 0.1411 0.7369 0.7369 0.9798 0.9798 2.1731 2.1731 4.5266 4.5266 4.7470 4.7470 4.8596 4.8596 5.4910 5.4910 5.8126 5.8126 10.3679 10.3679 11.9147 11.9147 k = 0.2199-0.3269-0.6425 ( 2299 PWs) bands (ev): -11.0389 -11.0389 -10.5121 -10.5121 -0.7811 -0.7811 0.0240 0.0240 0.1355 0.1355 0.7155 0.7155 0.9484 0.9484 2.1413 2.1413 4.5301 4.5301 4.7529 4.7529 4.8583 4.8583 5.4904 5.4904 5.8185 5.8185 10.3580 10.3580 11.9696 11.9696 k = 0.2256-0.3353-0.6590 ( 2293 PWs) bands (ev): -11.0204 -11.0204 -10.5098 -10.5098 -0.7880 -0.7880 0.0111 0.0111 0.1316 0.1316 0.6944 0.6944 0.9181 0.9181 2.1100 2.1100 4.5338 4.5338 4.7581 4.7581 4.8573 4.8573 5.4905 5.4905 5.8231 5.8231 10.3483 10.3483 12.0224 12.0224 k = 0.2312-0.3437-0.6755 ( 2291 PWs) bands (ev): -11.0026 -11.0026 -10.5079 -10.5079 -0.7944 -0.7944 -0.0005 -0.0005 0.1283 0.1283 0.6740 0.6740 0.8888 0.8888 2.0792 2.0792 4.5376 4.5376 4.7625 4.7625 4.8567 4.8567 5.4914 5.4914 5.8264 5.8264 10.3395 10.3395 12.0720 12.0720 k = 0.2369-0.3520-0.6919 ( 2297 PWs) bands (ev): -10.9853 -10.9853 -10.5064 -10.5064 -0.8001 -0.8001 -0.0109 -0.0109 0.1250 0.1250 0.6547 0.6547 0.8608 0.8608 2.0490 2.0490 4.5415 4.5415 4.7661 4.7661 4.8564 4.8564 5.4928 5.4928 5.8283 5.8283 10.3321 10.3321 12.1172 12.1172 k = 0.2425-0.3604-0.7084 ( 2295 PWs) bands (ev): -10.9686 -10.9686 -10.5052 -10.5052 -0.8045 -0.8045 -0.0203 -0.0203 0.1207 0.1207 0.6370 0.6370 0.8341 0.8341 2.0195 2.0195 4.5455 4.5455 4.7691 4.7691 4.8567 4.8567 5.4949 5.4949 5.8289 5.8289 10.3264 10.3264 12.1575 12.1575 k = 0.2481-0.3688-0.7249 ( 2293 PWs) bands (ev): -10.9526 -10.9526 -10.5045 -10.5045 -0.8073 -0.8073 -0.0285 -0.0285 0.1146 0.1146 0.6214 0.6214 0.8088 0.8088 1.9909 1.9909 4.5497 4.5497 4.7714 4.7714 4.8575 4.8575 5.4976 5.4976 5.8280 5.8280 10.3226 10.3226 12.1921 12.1921 k = 0.2538-0.3772-0.7414 ( 2293 PWs) bands (ev): -10.9373 -10.9373 -10.5041 -10.5041 -0.8080 -0.8080 -0.0360 -0.0360 0.1060 0.1060 0.6081 0.6081 0.7851 0.7851 1.9632 1.9632 4.5538 4.5538 4.7731 4.7731 4.8588 4.8588 5.5007 5.5007 5.8258 5.8258 10.3211 10.3211 12.2209 12.2209 k = 0.2594-0.3856-0.7578 ( 2291 PWs) bands (ev): -10.9227 -10.9227 -10.5042 -10.5042 -0.8065 -0.8065 -0.0427 -0.0427 0.0944 0.0944 0.5977 0.5977 0.7630 0.7630 1.9364 1.9364 4.5580 4.5580 4.7744 4.7744 4.8604 4.8604 5.5043 5.5043 5.8223 5.8223 10.3220 10.3220 12.2441 12.2441 k = 0.2651-0.3939-0.7743 ( 2293 PWs) bands (ev): -10.9088 -10.9088 -10.5047 -10.5047 -0.8025 -0.8025 -0.0488 -0.0488 0.0794 0.0794 0.5901 0.5901 0.7428 0.7428 1.9106 1.9106 4.5622 4.5622 4.7752 4.7752 4.8623 4.8623 5.5084 5.5084 5.8175 5.8175 10.3255 10.3255 12.2621 12.2621 k = 0.2707-0.4023-0.7908 ( 2297 PWs) bands (ev): -10.8958 -10.8958 -10.5055 -10.5055 -0.7958 -0.7958 -0.0546 -0.0546 0.0611 0.0611 0.5854 0.5854 0.7245 0.7245 1.8860 1.8860 4.5664 4.5664 4.7758 4.7758 4.8644 4.8644 5.5129 5.5129 5.8116 5.8116 10.3316 10.3316 12.2753 12.2753 k = 0.2763-0.4107-0.8073 ( 2297 PWs) bands (ev): -10.8835 -10.8835 -10.5068 -10.5068 -0.7864 -0.7864 -0.0604 -0.0604 0.0396 0.0396 0.5833 0.5833 0.7084 0.7084 1.8625 1.8625 4.5706 4.5706 4.7761 4.7761 4.8665 4.8665 5.5178 5.5178 5.8047 5.8047 10.3404 10.3404 12.2845 12.2845 k = 0.2820-0.4191-0.8237 ( 2295 PWs) bands (ev): -10.8720 -10.8720 -10.5084 -10.5084 -0.7740 -0.7740 -0.0664 -0.0664 0.0155 0.0155 0.5835 0.5835 0.6945 0.6945 1.8402 1.8402 4.5749 4.5749 4.7762 4.7762 4.8687 4.8687 5.5231 5.5231 5.7968 5.7968 10.3520 10.3520 12.2901 12.2901 k = 0.2876-0.4275-0.8402 ( 2293 PWs) bands (ev): -10.8614 -10.8614 -10.5104 -10.5104 -0.7586 -0.7586 -0.0734 -0.0734 -0.0105 -0.0105 0.5854 0.5854 0.6831 0.6831 1.8192 1.8192 4.5791 4.5791 4.7761 4.7761 4.8708 4.8708 5.5288 5.5288 5.7881 5.7881 10.3663 10.3663 12.2926 12.2926 k = 0.2933-0.4359-0.8567 ( 2295 PWs) bands (ev): -10.8515 -10.8515 -10.5128 -10.5128 -0.7403 -0.7403 -0.0830 -0.0830 -0.0366 -0.0366 0.5887 0.5887 0.6743 0.6743 1.7994 1.7994 4.5831 4.5831 4.7758 4.7758 4.8728 4.8728 5.5348 5.5348 5.7787 5.7787 10.3834 10.3834 12.2923 12.2923 k = 0.2989-0.4442-0.8732 ( 2303 PWs) bands (ev): -10.8425 -10.8425 -10.5154 -10.5154 -0.7190 -0.7190 -0.0987 -0.0987 -0.0588 -0.0588 0.5930 0.5930 0.6683 0.6683 1.7809 1.7809 4.5871 4.5871 4.7752 4.7752 4.8745 4.8745 5.5412 5.5412 5.7687 5.7687 10.4031 10.4031 12.2896 12.2896 k = 0.3045-0.4526-0.8896 ( 2305 PWs) bands (ev): -10.8342 -10.8342 -10.5185 -10.5185 -0.6949 -0.6949 -0.1236 -0.1236 -0.0738 -0.0738 0.5978 0.5978 0.6651 0.6651 1.7638 1.7638 4.5910 4.5910 4.7745 4.7745 4.8760 4.8760 5.5479 5.5479 5.7584 5.7584 10.4253 10.4253 12.2845 12.2845 k = 0.3102-0.4610-0.9061 ( 2305 PWs) bands (ev): -10.8268 -10.8268 -10.5218 -10.5218 -0.6680 -0.6680 -0.1543 -0.1543 -0.0845 -0.0845 0.6030 0.6030 0.6646 0.6646 1.7480 1.7480 4.5946 4.5946 4.7735 4.7735 4.8773 4.8773 5.5550 5.5550 5.7479 5.7479 10.4498 10.4498 12.2771 12.2771 k = 0.3158-0.4694-0.9226 ( 2301 PWs) bands (ev): -10.8201 -10.8201 -10.5254 -10.5254 -0.6386 -0.6386 -0.1873 -0.1873 -0.0941 -0.0941 0.6085 0.6085 0.6668 0.6668 1.7337 1.7337 4.5979 4.5979 4.7723 4.7723 4.8784 4.8784 5.5623 5.5623 5.7374 5.7374 10.4765 10.4765 12.2675 12.2675 k = 0.3214-0.4778-0.9391 ( 2297 PWs) bands (ev): -10.8142 -10.8142 -10.5293 -10.5293 -0.6072 -0.6072 -0.2209 -0.2209 -0.1037 -0.1037 0.6142 0.6142 0.6715 0.6715 1.7207 1.7207 4.6007 4.6007 4.7711 4.7711 4.8792 4.8792 5.5700 5.5700 5.7269 5.7269 10.5050 10.5050 12.2557 12.2557 k = 0.3271-0.4861-0.9555 ( 2291 PWs) bands (ev): -10.8090 -10.8090 -10.5334 -10.5334 -0.5745 -0.5745 -0.2538 -0.2538 -0.1138 -0.1138 0.6202 0.6202 0.6782 0.6782 1.7091 1.7091 4.6029 4.6029 4.7696 4.7696 4.8797 4.8797 5.5778 5.5778 5.7169 5.7169 10.5350 10.5350 12.2419 12.2419 k = 0.3327-0.4945-0.9720 ( 2291 PWs) bands (ev): -10.8046 -10.8046 -10.5377 -10.5377 -0.5421 -0.5421 -0.2840 -0.2840 -0.1245 -0.1245 0.6264 0.6264 0.6868 0.6868 1.6989 1.6989 4.6043 4.6043 4.7681 4.7681 4.8798 4.8798 5.5859 5.5859 5.7072 5.7072 10.5658 10.5658 12.2261 12.2261 k = 0.3384-0.5029-0.9885 ( 2290 PWs) bands (ev): -10.8008 -10.8008 -10.5423 -10.5423 -0.5132 -0.5132 -0.3083 -0.3083 -0.1358 -0.1358 0.6329 0.6329 0.6972 0.6972 1.6900 1.6900 4.6048 4.6048 4.7667 4.7667 4.8796 4.8796 5.5941 5.5941 5.6982 5.6982 10.5970 10.5970 12.2089 12.2089 k = 0.3440-0.5113-1.0050 ( 2290 PWs) bands (ev): -10.7977 -10.7977 -10.5470 -10.5470 -0.4944 -0.4944 -0.3199 -0.3199 -0.1476 -0.1476 0.6394 0.6394 0.7092 0.7092 1.6825 1.6825 4.6041 4.6041 4.7655 4.7655 4.8790 4.8790 5.6023 5.6023 5.6900 5.6900 10.6276 10.6276 12.1906 12.1906 k = 0.6560-0.3587-0.9114 ( 2290 PWs) bands (ev): -10.7977 -10.7977 -10.5470 -10.5470 -0.4944 -0.4944 -0.3199 -0.3199 -0.1476 -0.1476 0.6394 0.6394 0.7092 0.7092 1.6825 1.6825 4.6041 4.6041 4.7655 4.7655 4.8790 4.8790 5.6023 5.6023 5.6900 5.6900 10.6276 10.6276 12.1906 12.1906 k = 0.6504-0.3405-0.9114 ( 2292 PWs) bands (ev): -10.7952 -10.7952 -10.5518 -10.5518 -0.4931 -0.4931 -0.3118 -0.3118 -0.1595 -0.1595 0.6458 0.6458 0.7226 0.7226 1.6763 1.6763 4.6019 4.6019 4.7646 4.7646 4.8782 4.8782 5.6106 5.6106 5.6828 5.6828 10.6563 10.6563 12.1723 12.1723 k = 0.6449-0.3222-0.9114 ( 2292 PWs) bands (ev): -10.7933 -10.7933 -10.5567 -10.5567 -0.5085 -0.5085 -0.2851 -0.2851 -0.1714 -0.1714 0.6520 0.6520 0.7374 0.7374 1.6713 1.6713 4.5982 4.5982 4.7643 4.7643 4.8771 4.8771 5.6187 5.6187 5.6766 5.6766 10.6825 10.6825 12.1548 12.1548 k = 0.6393-0.3040-0.9114 ( 2288 PWs) bands (ev): -10.7919 -10.7919 -10.5617 -10.5617 -0.5334 -0.5334 -0.2486 -0.2486 -0.1816 -0.1816 0.6581 0.6581 0.7535 0.7535 1.6675 1.6675 4.5928 4.5928 4.7646 4.7646 4.8757 4.8757 5.6268 5.6268 5.6717 5.6717 10.7047 10.7047 12.1395 12.1395 k = 0.6337-0.2857-0.9114 ( 2292 PWs) bands (ev): -10.7910 -10.7910 -10.5667 -10.5667 -0.5625 -0.5625 -0.2195 -0.2195 -0.1783 -0.1783 0.6640 0.6640 0.7707 0.7707 1.6649 1.6649 4.5855 4.5855 4.7654 4.7654 4.8740 4.8740 5.6346 5.6346 5.6681 5.6681 10.7215 10.7215 12.1272 12.1272 k = 0.6281-0.2674-0.9114 ( 2294 PWs) bands (ev): -10.7905 -10.7905 -10.5718 -10.5718 -0.5934 -0.5934 -0.2214 -0.2214 -0.1401 -0.1401 0.6699 0.6699 0.7887 0.7887 1.6633 1.6633 4.5765 4.5765 4.7668 4.7668 4.8721 4.8721 5.6421 5.6421 5.6660 5.6660 10.7315 10.7315 12.1046 12.1046 k = 0.6226-0.2492-0.9114 ( 2290 PWs) bands (ev): -10.7905 -10.7905 -10.5769 -10.5769 -0.6248 -0.6248 -0.2328 -0.2328 -0.0901 -0.0901 0.6758 0.6758 0.8075 0.8075 1.6627 1.6627 4.5658 4.5658 4.7686 4.7686 4.8702 4.8702 5.6490 5.6490 5.6656 5.6656 10.7334 10.7334 12.0514 12.0514 k = 0.6170-0.2309-0.9114 ( 2290 PWs) bands (ev): -10.7908 -10.7908 -10.5820 -10.5820 -0.6561 -0.6561 -0.2458 -0.2458 -0.0372 -0.0372 0.6819 0.6819 0.8267 0.8267 1.6631 1.6631 4.5533 4.5533 4.7708 4.7708 4.8682 4.8682 5.6548 5.6548 5.6675 5.6675 10.7263 10.7263 11.9954 11.9954 k = 0.6114-0.2127-0.9114 ( 2296 PWs) bands (ev): -10.7914 -10.7914 -10.5871 -10.5871 -0.6868 -0.6868 -0.2591 -0.2591 0.0169 0.0169 0.6885 0.6885 0.8463 0.8463 1.6643 1.6643 4.5393 4.5393 4.7732 4.7732 4.8661 4.8661 5.6595 5.6595 5.6715 5.6715 10.7097 10.7097 11.9390 11.9390 k = 0.6059-0.1944-0.9114 ( 2296 PWs) bands (ev): -10.7924 -10.7924 -10.5921 -10.5921 -0.7168 -0.7168 -0.2724 -0.2724 0.0712 0.0712 0.6957 0.6957 0.8659 0.8659 1.6663 1.6663 4.5238 4.5238 4.7756 4.7756 4.8643 4.8643 5.6638 5.6638 5.6769 5.6769 10.6839 10.6839 11.8825 11.8825 k = 0.6003-0.1761-0.9114 ( 2296 PWs) bands (ev): -10.7935 -10.7935 -10.5970 -10.5970 -0.7459 -0.7459 -0.2855 -0.2855 0.1250 0.1250 0.7040 0.7040 0.8854 0.8854 1.6689 1.6689 4.5072 4.5072 4.7779 4.7779 4.8626 4.8626 5.6685 5.6685 5.6829 5.6829 10.6496 10.6496 11.8260 11.8260 k = 0.5947-0.1579-0.9114 ( 2294 PWs) bands (ev): -10.7949 -10.7949 -10.6017 -10.6017 -0.7738 -0.7738 -0.2983 -0.2983 0.1774 0.1774 0.7138 0.7138 0.9047 0.9047 1.6722 1.6722 4.4894 4.4894 4.7799 4.7799 4.8612 4.8612 5.6739 5.6739 5.6891 5.6891 10.6081 10.6081 11.7697 11.7697 k = 0.5891-0.1396-0.9114 ( 2296 PWs) bands (ev): -10.7964 -10.7964 -10.6064 -10.6064 -0.8006 -0.8006 -0.3107 -0.3107 0.2276 0.2276 0.7255 0.7255 0.9235 0.9235 1.6759 1.6759 4.4706 4.4706 4.7816 4.7816 4.8603 4.8603 5.6798 5.6798 5.6954 5.6954 10.5607 10.5607 11.7137 11.7137 k = 0.5836-0.1214-0.9114 ( 2298 PWs) bands (ev): -10.7980 -10.7980 -10.6109 -10.6109 -0.8261 -0.8261 -0.3227 -0.3227 0.2748 0.2748 0.7396 0.7396 0.9418 0.9418 1.6799 1.6799 4.4511 4.4511 4.7828 4.7828 4.8598 4.8598 5.6862 5.6862 5.7018 5.7018 10.5091 10.5091 11.6581 11.6581 k = 0.5780-0.1031-0.9114 ( 2300 PWs) bands (ev): -10.7998 -10.7998 -10.6152 -10.6152 -0.8502 -0.8502 -0.3342 -0.3342 0.3180 0.3180 0.7566 0.7566 0.9595 0.9595 1.6843 1.6843 4.4310 4.4310 4.7835 4.7835 4.8598 4.8598 5.6924 5.6924 5.7089 5.7089 10.4546 10.4546 11.6032 11.6032 k = 0.5724-0.0848-0.9114 ( 2298 PWs) bands (ev): -10.8015 -10.8015 -10.6193 -10.6193 -0.8730 -0.8730 -0.3451 -0.3451 0.3566 0.3566 0.7770 0.7770 0.9763 0.9763 1.6888 1.6888 4.4105 4.4105 4.7837 4.7837 4.8602 4.8602 5.6981 5.6981 5.7168 5.7168 10.3988 10.3988 11.5493 11.5493 k = 0.5669-0.0666-0.9114 ( 2298 PWs) bands (ev): -10.8033 -10.8033 -10.6231 -10.6231 -0.8942 -0.8942 -0.3554 -0.3554 0.3900 0.3900 0.8007 0.8007 0.9923 0.9923 1.6934 1.6934 4.3899 4.3899 4.7835 4.7835 4.8611 4.8611 5.7030 5.7030 5.7255 5.7255 10.3428 10.3428 11.4965 11.4965 k = 0.5613-0.0483-0.9114 ( 2298 PWs) bands (ev): -10.8051 -10.8051 -10.6268 -10.6268 -0.9139 -0.9139 -0.3650 -0.3650 0.4180 0.4180 0.8276 0.8276 1.0073 1.0073 1.6981 1.6981 4.3694 4.3694 4.7829 4.7829 4.8622 4.8622 5.7072 5.7072 5.7350 5.7350 10.2879 10.2879 11.4454 11.4454 k = 0.5557-0.0301-0.9114 ( 2296 PWs) bands (ev): -10.8068 -10.8068 -10.6301 -10.6301 -0.9320 -0.9320 -0.3739 -0.3739 0.4409 0.4409 0.8570 0.8570 1.0212 1.0212 1.7026 1.7026 4.3492 4.3492 4.7821 4.7821 4.8637 4.8637 5.7106 5.7106 5.7450 5.7450 10.2349 10.2349 11.3964 11.3964 k = 0.5501-0.0118-0.9114 ( 2294 PWs) bands (ev): -10.8084 -10.8084 -10.6332 -10.6332 -0.9485 -0.9485 -0.3820 -0.3820 0.4592 0.4592 0.8878 0.8878 1.0340 1.0340 1.7069 1.7069 4.3296 4.3296 4.7810 4.7810 4.8652 4.8652 5.7135 5.7135 5.7550 5.7550 10.1847 10.1847 11.3498 11.3498 k = 0.5446 0.0065-0.9114 ( 2296 PWs) bands (ev): -10.8100 -10.8100 -10.6361 -10.6361 -0.9634 -0.9634 -0.3894 -0.3894 0.4736 0.4736 0.9191 0.9191 1.0456 1.0456 1.7110 1.7110 4.3110 4.3110 4.7799 4.7799 4.8668 4.8668 5.7159 5.7159 5.7648 5.7648 10.1381 10.1381 11.3063 11.3063 k = 0.5390 0.0247-0.9114 ( 2304 PWs) bands (ev): -10.8114 -10.8114 -10.6386 -10.6386 -0.9766 -0.9766 -0.3959 -0.3959 0.4847 0.4847 0.9495 0.9495 1.0560 1.0560 1.7147 1.7147 4.2935 4.2935 4.7787 4.7787 4.8684 4.8684 5.7178 5.7178 5.7741 5.7741 10.0956 10.0956 11.2664 11.2664 k = 0.5334 0.0430-0.9114 ( 2312 PWs) bands (ev): -10.8127 -10.8127 -10.6408 -10.6408 -0.9880 -0.9880 -0.4017 -0.4017 0.4933 0.4933 0.9781 0.9781 1.0650 1.0650 1.7181 1.7181 4.2775 4.2775 4.7776 4.7776 4.8699 4.8699 5.7193 5.7193 5.7827 5.7827 10.0578 10.0578 11.2305 11.2305 k = 0.5279 0.0612-0.9114 ( 2308 PWs) bands (ev): -10.8138 -10.8138 -10.6427 -10.6427 -0.9978 -0.9978 -0.4065 -0.4065 0.4998 0.4998 1.0039 1.0039 1.0728 1.0728 1.7210 1.7210 4.2635 4.2635 4.7766 4.7766 4.8712 4.8712 5.7207 5.7207 5.7905 5.7905 10.0252 10.0252 11.1992 11.1992 k = 0.5223 0.0795-0.9114 ( 2312 PWs) bands (ev): -10.8147 -10.8147 -10.6442 -10.6442 -1.0058 -1.0058 -0.4106 -0.4106 0.5046 0.5046 1.0261 1.0261 1.0791 1.0791 1.7235 1.7235 4.2515 4.2515 4.7757 4.7757 4.8723 4.8723 5.7217 5.7217 5.7971 5.7971 9.9980 9.9980 11.1729 11.1729 k = 0.5167 0.0978-0.9114 ( 2314 PWs) bands (ev): -10.8154 -10.8154 -10.6454 -10.6454 -1.0120 -1.0120 -0.4137 -0.4137 0.5081 0.5081 1.0441 1.0441 1.0840 1.0840 1.7255 1.7255 4.2419 4.2419 4.7750 4.7750 4.8732 4.8732 5.7224 5.7224 5.8025 5.8025 9.9765 9.9765 11.1520 11.1520 k = 0.5111 0.1160-0.9114 ( 2316 PWs) bands (ev): -10.8160 -10.8160 -10.6463 -10.6463 -1.0165 -1.0165 -0.4160 -0.4160 0.5104 0.5104 1.0573 1.0573 1.0875 1.0875 1.7269 1.7269 4.2349 4.2349 4.7745 4.7745 4.8739 4.8739 5.7229 5.7229 5.8064 5.8064 9.9611 9.9611 11.1368 11.1368 k = 0.5056 0.1343-0.9114 ( 2318 PWs) bands (ev): -10.8163 -10.8163 -10.6468 -10.6468 -1.0192 -1.0192 -0.4173 -0.4173 0.5117 0.5117 1.0655 1.0655 1.0895 1.0895 1.7278 1.7278 4.2306 4.2306 4.7742 4.7742 4.8743 4.8743 5.7232 5.7232 5.8088 5.8088 9.9517 9.9517 11.1276 11.1276 k = 0.5000 0.1525-0.9114 ( 2316 PWs) bands (ev): -10.8164 -10.8164 -10.6470 -10.6470 -1.0201 -1.0201 -0.4178 -0.4178 0.5122 0.5122 1.0682 1.0682 1.0902 1.0902 1.7281 1.7281 4.2292 4.2292 4.7741 4.7741 4.8745 4.8745 5.7233 5.7233 5.8096 5.8096 9.9486 9.9486 11.1246 11.1246 k = 0.5000 0.1525-0.9114 ( 2316 PWs) bands (ev): -10.8164 -10.8164 -10.6470 -10.6470 -1.0201 -1.0201 -0.4178 -0.4178 0.5122 0.5122 1.0682 1.0682 1.0902 1.0902 1.7281 1.7281 4.2292 4.2292 4.7741 4.7741 4.8745 4.8745 5.7233 5.7233 5.8096 5.8096 9.9486 9.9486 11.1246 11.1246 k = 0.5156 0.1573-0.9021 ( 2318 PWs) bands (ev): -10.8164 -10.8164 -10.6471 -10.6471 -1.0206 -1.0206 -0.4167 -0.4167 0.5126 0.5126 1.0624 1.0624 1.0962 1.0962 1.7273 1.7273 4.2295 4.2295 4.7741 4.7741 4.8744 4.8744 5.7239 5.7239 5.8091 5.8091 9.9456 9.9456 11.1257 11.1257 k = 0.5312 0.1621-0.8927 ( 2314 PWs) bands (ev): -10.8166 -10.8166 -10.6472 -10.6472 -1.0223 -1.0223 -0.4137 -0.4137 0.5138 0.5138 1.0517 1.0517 1.1075 1.1075 1.7250 1.7250 4.2304 4.2304 4.7741 4.7741 4.8745 4.8745 5.7257 5.7257 5.8079 5.8079 9.9367 9.9367 11.1290 11.1290 k = 0.5468 0.1668-0.8833 ( 2314 PWs) bands (ev): -10.8168 -10.8168 -10.6475 -10.6475 -1.0250 -1.0250 -0.4090 -0.4090 0.5159 0.5159 1.0401 1.0401 1.1200 1.1200 1.7211 1.7211 4.2320 4.2320 4.7740 4.7740 4.8745 4.8745 5.7288 5.7288 5.8058 5.8058 9.9223 9.9223 11.1340 11.1340 k = 0.5624 0.1716-0.8740 ( 2312 PWs) bands (ev): -10.8172 -10.8172 -10.6478 -10.6478 -1.0286 -1.0286 -0.4027 -0.4027 0.5190 0.5190 1.0286 1.0286 1.1329 1.1329 1.7158 1.7158 4.2341 4.2341 4.7740 4.7740 4.8745 4.8745 5.7329 5.7329 5.8029 5.8029 9.9030 9.9030 11.1399 11.1399 k = 0.5780 0.1763-0.8646 ( 2312 PWs) bands (ev): -10.8178 -10.8178 -10.6481 -10.6481 -1.0327 -1.0327 -0.3954 -0.3954 0.5234 0.5234 1.0173 1.0173 1.1459 1.1459 1.7089 1.7089 4.2368 4.2368 4.7739 4.7739 4.8745 4.8745 5.7381 5.7381 5.7992 5.7992 9.8797 9.8797 11.1457 11.1457 k = 0.5936 0.1811-0.8553 ( 2306 PWs) bands (ev): -10.8186 -10.8186 -10.6483 -10.6483 -1.0373 -1.0373 -0.3876 -0.3876 0.5294 0.5294 1.0064 1.0064 1.1589 1.1589 1.7005 1.7005 4.2399 4.2399 4.7739 4.7739 4.8745 4.8745 5.7443 5.7443 5.7950 5.7950 9.8531 9.8531 11.1504 11.1504 k = 0.6092 0.1859-0.8459 ( 2305 PWs) bands (ev): -10.8198 -10.8198 -10.6484 -10.6484 -1.0420 -1.0420 -0.3796 -0.3796 0.5370 0.5370 0.9959 0.9959 1.1719 1.1719 1.6907 1.6907 4.2435 4.2435 4.7738 4.7738 4.8745 4.8745 5.7512 5.7512 5.7903 5.7903 9.8242 9.8242 11.1526 11.1526 k = 0.6248 0.1906-0.8366 ( 2305 PWs) bands (ev): -10.8213 -10.8213 -10.6483 -10.6483 -1.0467 -1.0467 -0.3721 -0.3721 0.5467 0.5467 0.9858 0.9858 1.1846 1.1846 1.6795 1.6795 4.2476 4.2476 4.7737 4.7737 4.8745 4.8745 5.7584 5.7584 5.7857 5.7857 9.7938 9.7938 11.1513 11.1513 k = 0.6404 0.1954-0.8272 ( 2307 PWs) bands (ev): -10.8233 -10.8233 -10.6479 -10.6479 -1.0511 -1.0511 -0.3654 -0.3654 0.5585 0.5585 0.9763 0.9763 1.1972 1.1972 1.6671 1.6671 4.2519 4.2519 4.7736 4.7736 4.8744 4.8744 5.7640 5.7640 5.7829 5.7829 9.7628 9.7628 11.1454 11.1454 k = 0.6560 0.2001-0.8179 ( 2306 PWs) bands (ev): -10.8258 -10.8258 -10.6471 -10.6471 -1.0550 -1.0550 -0.3600 -0.3600 0.5727 0.5727 0.9673 0.9673 1.2094 1.2094 1.6534 1.6534 4.2566 4.2566 4.7735 4.7735 4.8744 4.8744 5.7640 5.7640 5.7861 5.7861 9.7319 9.7319 11.1342 11.1342 k = 0.6560 0.2001-0.8179 ( 2306 PWs) bands (ev): -10.8258 -10.8258 -10.6471 -10.6471 -1.0550 -1.0550 -0.3600 -0.3600 0.5727 0.5727 0.9673 0.9673 1.2094 1.2094 1.6534 1.6534 4.2566 4.2566 4.7735 4.7735 4.8744 4.8744 5.7640 5.7640 5.7861 5.7861 9.7319 9.7319 11.1342 11.1342 k = 0.6527 0.1991-0.7989 ( 2304 PWs) bands (ev): -10.8210 -10.8210 -10.6594 -10.6594 -1.0400 -1.0400 -0.3580 -0.3580 0.5994 0.5994 0.9588 0.9588 1.2240 1.2240 1.6266 1.6266 4.2596 4.2596 4.7732 4.7732 4.8750 4.8750 5.7600 5.7600 5.7810 5.7810 9.7375 9.7375 11.1391 11.1391 k = 0.6495 0.1982-0.7799 ( 2302 PWs) bands (ev): -10.8170 -10.8170 -10.6725 -10.6725 -1.0217 -1.0217 -0.3543 -0.3543 0.6264 0.6264 0.9509 0.9509 1.2393 1.2393 1.5996 1.5996 4.2630 4.2630 4.7730 4.7730 4.8760 4.8760 5.7551 5.7551 5.7747 5.7747 9.7462 9.7462 11.1455 11.1455 k = 0.6462 0.1972-0.7609 ( 2302 PWs) bands (ev): -10.8139 -10.8139 -10.6864 -10.6864 -1.0002 -1.0002 -0.3488 -0.3488 0.6537 0.6537 0.9436 0.9436 1.2553 1.2553 1.5725 1.5725 4.2667 4.2667 4.7727 4.7727 4.8774 4.8774 5.7490 5.7490 5.7673 5.7673 9.7583 9.7583 11.1533 11.1533 k = 0.6430 0.1962-0.7419 ( 2304 PWs) bands (ev): -10.8116 -10.8116 -10.7011 -10.7011 -0.9754 -0.9754 -0.3416 -0.3416 0.6811 0.6811 0.9370 0.9370 1.2719 1.2719 1.5452 1.5452 4.2708 4.2708 4.7724 4.7724 4.8792 4.8792 5.7412 5.7412 5.7595 5.7595 9.7736 9.7736 11.1621 11.1621 k = 0.6397 0.1952-0.7229 ( 2306 PWs) bands (ev): -10.8101 -10.8101 -10.7166 -10.7166 -0.9477 -0.9477 -0.3326 -0.3326 0.7086 0.7086 0.9310 0.9310 1.2890 1.2890 1.5182 1.5182 4.2751 4.2751 4.7720 4.7720 4.8813 4.8813 5.7314 5.7314 5.7518 5.7518 9.7922 9.7922 11.1718 11.1718 k = 0.6365 0.1942-0.7039 ( 2304 PWs) bands (ev): -10.8094 -10.8094 -10.7327 -10.7327 -0.9170 -0.9170 -0.3218 -0.3218 0.7362 0.7362 0.9256 0.9256 1.3067 1.3067 1.4915 1.4915 4.2798 4.2798 4.7716 4.7716 4.8837 4.8837 5.7195 5.7195 5.7445 5.7445 9.8141 9.8141 11.1821 11.1821 k = 0.6332 0.1932-0.6850 ( 2304 PWs) bands (ev): -10.8095 -10.8095 -10.7495 -10.7495 -0.8835 -0.8835 -0.3092 -0.3092 0.7635 0.7635 0.9208 0.9208 1.3245 1.3245 1.4656 1.4656 4.2849 4.2849 4.7709 4.7709 4.8864 4.8864 5.7057 5.7057 5.7373 5.7373 9.8390 9.8390 11.1926 11.1926 k = 0.6300 0.1922-0.6660 ( 2298 PWs) bands (ev): -10.8104 -10.8104 -10.7669 -10.7669 -0.8475 -0.8475 -0.2948 -0.2948 0.7904 0.7904 0.9168 0.9168 1.3416 1.3416 1.4415 1.4415 4.2902 4.2902 4.7702 4.7702 4.8894 4.8894 5.6905 5.6905 5.7302 5.7302 9.8671 9.8671 11.2030 11.2030 k = 0.6267 0.1912-0.6470 ( 2294 PWs) bands (ev): -10.8122 -10.8122 -10.7846 -10.7846 -0.8091 -0.8091 -0.2785 -0.2785 0.8167 0.8167 0.9137 0.9137 1.3556 1.3556 1.4220 1.4220 4.2958 4.2958 4.7691 4.7691 4.8925 4.8925 5.6740 5.6740 5.7231 5.7231 9.8981 9.8981 11.2130 11.2130 k = 0.6235 0.1902-0.6280 ( 2296 PWs) bands (ev): -10.8156 -10.8156 -10.8019 -10.8019 -0.7685 -0.7685 -0.2604 -0.2604 0.8415 0.8415 0.9119 0.9119 1.3585 1.3585 1.4153 1.4153 4.3015 4.3015 4.7678 4.7678 4.8957 4.8957 5.6566 5.6566 5.7159 5.7159 9.9318 9.9318 11.2221 11.2221 k = 0.6202 0.1892-0.6090 ( 2294 PWs) bands (ev): -10.8260 -10.8260 -10.8132 -10.8132 -0.7261 -0.7261 -0.2406 -0.2406 0.8633 0.8633 0.9129 0.9129 1.3461 1.3461 1.4257 1.4257 4.3075 4.3075 4.7661 4.7661 4.8989 4.8989 5.6384 5.6384 5.7087 5.7087 9.9681 9.9681 11.2300 11.2300 k = 0.6170 0.1882-0.5900 ( 2300 PWs) bands (ev): -10.8440 -10.8440 -10.8180 -10.8180 -0.6820 -0.6820 -0.2189 -0.2189 0.8786 0.8786 0.9199 0.9199 1.3278 1.3278 1.4442 1.4442 4.3135 4.3135 4.7641 4.7641 4.9022 4.9022 5.6197 5.6197 5.7013 5.7013 10.0066 10.0066 11.2363 11.2363 k = 0.6137 0.1872-0.5710 ( 2302 PWs) bands (ev): -10.8635 -10.8635 -10.8222 -10.8222 -0.6367 -0.6367 -0.1954 -0.1954 0.8852 0.8852 0.9351 0.9351 1.3093 1.3093 1.4657 1.4657 4.3198 4.3198 4.7616 4.7616 4.9054 4.9054 5.6008 5.6008 5.6940 5.6940 10.0470 10.0470 11.2406 11.2406 k = 0.6105 0.1863-0.5520 ( 2302 PWs) bands (ev): -10.8835 -10.8835 -10.8266 -10.8266 -0.5903 -0.5903 -0.1703 -0.1703 0.8868 0.8868 0.9541 0.9541 1.2922 1.2922 1.4888 1.4888 4.3262 4.3263 4.7587 4.7587 4.9085 4.9085 5.5818 5.5818 5.6868 5.6868 10.0890 10.0890 11.2423 11.2423 k = 0.6072 0.1853-0.5331 ( 2300 PWs) bands (ev): -10.9039 -10.9039 -10.8314 -10.8314 -0.5432 -0.5432 -0.1437 -0.1437 0.8867 0.8867 0.9737 0.9737 1.2777 1.2777 1.5128 1.5128 4.3328 4.3328 4.7553 4.7553 4.9116 4.9116 5.5629 5.5629 5.6798 5.6798 10.1322 10.1322 11.2412 11.2412 k = 0.6040 0.1843-0.5141 ( 2298 PWs) bands (ev): -10.9245 -10.9245 -10.8366 -10.8366 -0.4958 -0.4958 -0.1158 -0.1158 0.8861 0.8861 0.9922 0.9922 1.2662 1.2662 1.5377 1.5377 4.3394 4.3394 4.7512 4.7512 4.9145 4.9145 5.5443 5.5443 5.6730 5.6730 10.1759 10.1759 11.2367 11.2367 k = 0.6007 0.1833-0.4951 ( 2298 PWs) bands (ev): -10.9452 -10.9452 -10.8422 -10.8422 -0.4482 -0.4482 -0.0868 -0.0868 0.8854 0.8854 1.0093 1.0093 1.2583 1.2583 1.5633 1.5633 4.3461 4.3461 4.7465 4.7465 4.9171 4.9171 5.5264 5.5264 5.6665 5.6665 10.2195 10.2195 11.2284 11.2284 k = 0.5975 0.1823-0.4761 ( 2304 PWs) bands (ev): -10.9660 -10.9660 -10.8480 -10.8480 -0.4008 -0.4008 -0.0572 -0.0572 0.8847 0.8847 1.0250 1.0250 1.2542 1.2542 1.5895 1.5895 4.3528 4.3528 4.7411 4.7411 4.9193 4.9193 5.5091 5.5091 5.6603 5.6603 10.2624 10.2624 11.2160 11.2160 k = 0.5942 0.1813-0.4571 ( 2306 PWs) bands (ev): -10.9868 -10.9868 -10.8542 -10.8542 -0.3537 -0.3537 -0.0274 -0.0274 0.8843 0.8843 1.0396 1.0396 1.2539 1.2539 1.6163 1.6163 4.3596 4.3596 4.7350 4.7350 4.9213 4.9213 5.4929 5.4929 5.6546 5.6546 10.3037 10.3037 11.1992 11.1992 k = 0.5910 0.1803-0.4381 ( 2306 PWs) bands (ev): -11.0075 -11.0075 -10.8605 -10.8605 -0.3071 -0.3071 0.0020 0.0020 0.8840 0.8840 1.0541 1.0541 1.2568 1.2568 1.6435 1.6435 4.3662 4.3662 4.7281 4.7281 4.9228 4.9228 5.4779 5.4779 5.6494 5.6494 10.3424 10.3424 11.1778 11.1778 k = 0.5877 0.1793-0.4191 ( 2304 PWs) bands (ev): -11.0281 -11.0281 -10.8671 -10.8671 -0.2611 -0.2611 0.0302 0.0302 0.8839 0.8839 1.0694 1.0694 1.2624 1.2624 1.6712 1.6712 4.3729 4.3729 4.7203 4.7203 4.9239 4.9239 5.4643 5.4643 5.6448 5.6448 10.3774 10.3774 11.1515 11.1515 k = 0.5845 0.1783-0.4001 ( 2300 PWs) bands (ev): -11.0485 -11.0485 -10.8738 -10.8738 -0.2157 -0.2157 0.0567 0.0567 0.8839 0.8839 1.0867 1.0867 1.2700 1.2700 1.6993 1.6993 4.3795 4.3795 4.7118 4.7118 4.9245 4.9245 5.4523 5.4523 5.6409 5.6409 10.4076 10.4076 11.1203 11.1203 k = 0.5812 0.1773-0.3811 ( 2297 PWs) bands (ev): -11.0687 -11.0687 -10.8806 -10.8806 -0.1709 -0.1709 0.0806 0.0806 0.8841 0.8841 1.1069 1.1069 1.2790 1.2790 1.7277 1.7277 4.3859 4.3859 4.7023 4.7023 4.9246 4.9246 5.4421 5.4421 5.6376 5.6376 10.4318 10.4318 11.0840 11.0840 k = 0.5780 0.1763-0.3622 ( 2299 PWs) bands (ev): -11.0885 -11.0885 -10.8876 -10.8876 -0.1266 -0.1266 0.1015 0.1015 0.8844 0.8844 1.1306 1.1306 1.2891 1.2891 1.7563 1.7563 4.3920 4.3920 4.6920 4.6920 4.9240 4.9240 5.4339 5.4339 5.6349 5.6349 10.4488 10.4488 11.0427 11.0427 k = 0.5747 0.1754-0.3432 ( 2301 PWs) bands (ev): -11.1081 -11.1081 -10.8945 -10.8945 -0.0828 -0.0828 0.1190 0.1190 0.8847 0.8847 1.1577 1.1577 1.3003 1.3003 1.7851 1.7851 4.3979 4.3979 4.6807 4.6807 4.9226 4.9226 5.4279 5.4279 5.6330 5.6330 10.4577 10.4577 10.9961 10.9961 k = 0.5715 0.1744-0.3242 ( 2302 PWs) bands (ev): -11.1272 -11.1272 -10.9015 -10.9015 -0.0394 -0.0394 0.1330 0.1330 0.8850 0.8850 1.1869 1.1869 1.3136 1.3136 1.8140 1.8140 4.4035 4.4035 4.6687 4.6687 4.9205 4.9205 5.4243 5.4243 5.6318 5.6318 10.4578 10.4578 10.9444 10.9444 k = 0.5682 0.1734-0.3052 ( 2304 PWs) bands (ev): -11.1458 -11.1458 -10.9084 -10.9084 0.0035 0.0035 0.1434 0.1434 0.8853 0.8853 1.2155 1.2155 1.3315 1.3315 1.8429 1.8429 4.4088 4.4088 4.6558 4.6558 4.9174 4.9174 5.4232 5.4232 5.6314 5.6314 10.4489 10.4489 10.8873 10.8873 k = 0.5650 0.1724-0.2862 ( 2306 PWs) bands (ev): -11.1639 -11.1639 -10.9153 -10.9153 0.0458 0.0458 0.1507 0.1507 0.8857 0.8857 1.2391 1.2391 1.3576 1.3576 1.8717 1.8717 4.4137 4.4137 4.6423 4.6423 4.9134 4.9134 5.4246 5.4246 5.6317 5.6317 10.4312 10.4312 10.8251 10.8251 k = 0.5617 0.1714-0.2672 ( 2304 PWs) bands (ev): -11.1815 -11.1815 -10.9220 -10.9220 0.0868 0.0868 0.1562 0.1562 0.8861 0.8861 1.2544 1.2544 1.3944 1.3944 1.9004 1.9004 4.4182 4.4182 4.6280 4.6280 4.9085 4.9085 5.4286 5.4286 5.6326 5.6326 10.4055 10.4055 10.7579 10.7579 k = 0.5585 0.1704-0.2482 ( 2293 PWs) bands (ev): -11.1984 -11.1984 -10.9286 -10.9286 0.1226 0.1226 0.1641 0.1641 0.8864 0.8864 1.2621 1.2621 1.4405 1.4405 1.9288 1.9288 4.4222 4.4222 4.6133 4.6133 4.9027 4.9027 5.4352 5.4352 5.6342 5.6342 10.3728 10.3728 10.6863 10.6863 k = 0.5552 0.1694-0.2292 ( 2295 PWs) bands (ev): -11.2147 -11.2147 -10.9351 -10.9351 0.1394 0.1394 0.1885 0.1885 0.8868 0.8868 1.2639 1.2639 1.4932 1.4932 1.9569 1.9569 4.4256 4.4256 4.5980 4.5980 4.8959 4.8959 5.4442 5.4442 5.6363 5.6363 10.3342 10.3342 10.6107 10.6107 k = 0.5520 0.1684-0.2103 ( 2293 PWs) bands (ev): -11.2302 -11.2302 -10.9413 -10.9413 0.1405 0.1405 0.2268 0.2268 0.8871 0.8871 1.2614 1.2614 1.5501 1.5501 1.9845 1.9845 4.4284 4.4284 4.5823 4.5823 4.8883 4.8883 5.4556 5.4556 5.6390 5.6390 10.2913 10.2913 10.5322 10.5322 k = 0.5487 0.1674-0.1913 ( 2291 PWs) bands (ev): -11.2451 -11.2451 -10.9473 -10.9473 0.1370 0.1370 0.2683 0.2683 0.8875 0.8875 1.2554 1.2554 1.6095 1.6095 2.0116 2.0116 4.4306 4.4306 4.5665 4.5665 4.8800 4.8800 5.4691 5.4691 5.6421 5.6421 10.2453 10.2453 10.4518 10.4518 k = 0.5455 0.1664-0.1723 ( 2289 PWs) bands (ev): -11.2591 -11.2591 -10.9531 -10.9531 0.1316 0.1316 0.3106 0.3106 0.8878 0.8878 1.2464 1.2464 1.6702 1.6702 2.0379 2.0379 4.4321 4.4321 4.5506 4.5506 4.8712 4.8712 5.4844 5.4844 5.6455 5.6455 10.1973 10.1973 10.3704 10.3704 k = 0.5422 0.1654-0.1533 ( 2293 PWs) bands (ev): -11.2724 -11.2724 -10.9585 -10.9585 0.1251 0.1251 0.3533 0.3533 0.8881 0.8881 1.2346 1.2346 1.7312 1.7312 2.0636 2.0636 4.4328 4.4328 4.5347 4.5347 4.8619 4.8619 5.5014 5.5014 5.6492 5.6492 10.1485 10.1485 10.2891 10.2891 k = 0.5390 0.1644-0.1343 ( 2297 PWs) bands (ev): -11.2848 -11.2848 -10.9637 -10.9637 0.1180 0.1180 0.3960 0.3960 0.8884 0.8884 1.2202 1.2202 1.7915 1.7915 2.0883 2.0883 4.4328 4.4328 4.5191 4.5191 4.8524 4.8524 5.5195 5.5195 5.6530 5.6530 10.0999 10.0999 10.2091 10.2091 k = 0.5357 0.1635-0.1153 ( 2295 PWs) bands (ev): -11.2963 -11.2963 -10.9685 -10.9685 0.1107 0.1107 0.4388 0.4388 0.8887 0.8887 1.2034 1.2034 1.8502 1.8502 2.1121 2.1121 4.4322 4.4322 4.5039 4.5039 4.8429 4.8429 5.5384 5.5384 5.6570 5.6570 10.0523 10.0523 10.1313 10.1313 k = 0.5325 0.1625-0.0963 ( 2297 PWs) bands (ev): -11.3069 -11.3069 -10.9730 -10.9730 0.1034 0.1034 0.4814 0.4814 0.8889 0.8889 1.1842 1.1842 1.9066 1.9066 2.1349 2.1349 4.4309 4.4309 4.4893 4.4893 4.8334 4.8334 5.5578 5.5578 5.6610 5.6610 10.0065 10.0065 10.0568 10.0568 k = 0.5292 0.1615-0.0773 ( 2299 PWs) bands (ev): -11.3166 -11.3166 -10.9771 -10.9771 0.0963 0.0963 0.5238 0.5238 0.8892 0.8892 1.1628 1.1628 1.9598 1.9598 2.1566 2.1566 4.4290 4.4290 4.4753 4.4753 4.8244 4.8244 5.5772 5.5772 5.6650 5.6650 9.9629 9.9629 9.9866 9.9866 k = 0.5260 0.1605-0.0584 ( 2296 PWs) bands (ev): -11.3253 -11.3253 -10.9809 -10.9809 0.0895 0.0895 0.5660 0.5660 0.8894 0.8894 1.1393 1.1393 2.0090 2.0090 2.1773 2.1773 4.4265 4.4265 4.4624 4.4624 4.8158 4.8158 5.5961 5.5961 5.6688 5.6688 9.9175 9.9175 9.9261 9.9261 k = 0.5227 0.1595-0.0394 ( 2296 PWs) bands (ev): -11.3330 -11.3330 -10.9842 -10.9842 0.0833 0.0833 0.6079 0.6079 0.8896 0.8896 1.1139 1.1139 2.0533 2.0533 2.1970 2.1970 4.4236 4.4236 4.4504 4.4504 4.8079 4.8079 5.6141 5.6141 5.6724 5.6724 9.8596 9.8596 9.8875 9.8875 k = 0.5195 0.1585-0.0204 ( 2298 PWs) bands (ev): -11.3398 -11.3398 -10.9871 -10.9871 0.0777 0.0777 0.6493 0.6493 0.8897 0.8897 1.0867 1.0867 2.0918 2.0918 2.2157 2.2157 4.4205 4.4205 4.4397 4.4397 4.8008 4.8008 5.6306 5.6306 5.6758 5.6758 9.8062 9.8062 9.8547 9.8547 k = 0.5162 0.1575-0.0014 ( 2300 PWs) bands (ev): -11.3455 -11.3455 -10.9896 -10.9896 0.0728 0.0728 0.6901 0.6901 0.8898 0.8898 1.0577 1.0577 2.1239 2.1239 2.2335 2.2335 4.4174 4.4174 4.4304 4.4304 4.7946 4.7946 5.6453 5.6453 5.6789 5.6789 9.7598 9.7598 9.8265 9.8265 k = 0.5130 0.1565 0.0176 ( 2297 PWs) bands (ev): -11.3502 -11.3502 -10.9916 -10.9916 0.0687 0.0687 0.7302 0.7302 0.8899 0.8899 1.0274 1.0274 2.1493 2.1493 2.2499 2.2499 4.4145 4.4145 4.4225 4.4225 4.7895 4.7895 5.6576 5.6576 5.6819 5.6819 9.7209 9.7209 9.8030 9.8030 k = 0.5097 0.1555 0.0366 ( 2301 PWs) bands (ev): -11.3539 -11.3539 -10.9933 -10.9933 0.0655 0.0655 0.7694 0.7694 0.8898 0.8898 0.9958 0.9958 2.1681 2.1681 2.2643 2.2643 4.4119 4.4119 4.4163 4.4163 4.7855 4.7855 5.6670 5.6670 5.6848 5.6848 9.6901 9.6901 9.7844 9.7844 k = 0.5065 0.1545 0.0556 ( 2301 PWs) bands (ev): -11.3566 -11.3566 -10.9944 -10.9944 0.0631 0.0631 0.8073 0.8073 0.8895 0.8895 0.9637 0.9637 2.1809 2.1809 2.2756 2.2756 4.4098 4.4098 4.4119 4.4119 4.7825 4.7825 5.6732 5.6732 5.6876 5.6876 9.6678 9.6678 9.7711 9.7711 k = 0.5032 0.1535 0.0746 ( 2303 PWs) bands (ev): -11.3581 -11.3581 -10.9951 -10.9951 0.0617 0.0617 0.8424 0.8424 0.8880 0.8880 0.9333 0.9333 2.1883 2.1883 2.2828 2.2828 4.4082 4.4082 4.4095 4.4095 4.7808 4.7808 5.6764 5.6764 5.6899 5.6899 9.6543 9.6543 9.7630 9.7630 k = 0.5000 0.1525 0.0935 ( 2304 PWs) bands (ev): -11.3587 -11.3587 -10.9953 -10.9953 0.0612 0.0612 0.8642 0.8642 0.8836 0.8836 0.9170 0.9170 2.1907 2.1907 2.2853 2.2853 4.4075 4.4075 4.4088 4.4088 4.7802 4.7802 5.6774 5.6774 5.6908 5.6908 9.6498 9.6498 9.7603 9.7603 k = 0.5000-0.7431-0.4557 ( 2294 PWs) bands (ev): -10.9103 -10.9103 -10.5429 -10.5429 -1.1537 -1.1537 -0.4580 -0.4580 0.7484 0.7484 0.9265 0.9265 1.2648 1.2648 1.6148 1.6148 4.3064 4.3064 4.7753 4.7753 4.8779 4.8779 5.6825 5.6825 5.9777 5.9777 9.4892 9.4892 10.4287 10.4287 k = 0.5164-0.7351-0.4508 ( 2296 PWs) bands (ev): -10.9100 -10.9100 -10.5433 -10.5433 -1.1535 -1.1535 -0.4571 -0.4571 0.7471 0.7471 0.9267 0.9267 1.2646 1.2646 1.6152 1.6152 4.3062 4.3062 4.7753 4.7753 4.8778 4.8778 5.6829 5.6829 5.9769 5.9769 9.4888 9.4888 10.4329 10.4329 k = 0.5328-0.7271-0.4459 ( 2294 PWs) bands (ev): -10.9091 -10.9091 -10.5444 -10.5444 -1.1530 -1.1530 -0.4545 -0.4545 0.7432 0.7432 0.9270 0.9270 1.2641 1.2641 1.6166 1.6166 4.3057 4.3057 4.7753 4.7753 4.8777 4.8777 5.6839 5.6839 5.9746 5.9746 9.4878 9.4878 10.4451 10.4451 k = 0.5493-0.7191-0.4409 ( 2299 PWs) bands (ev): -10.9077 -10.9077 -10.5462 -10.5462 -1.1520 -1.1520 -0.4501 -0.4501 0.7368 0.7368 0.9275 0.9275 1.2632 1.2632 1.6187 1.6187 4.3048 4.3048 4.7753 4.7753 4.8776 4.8776 5.6855 5.6855 5.9709 5.9709 9.4863 9.4863 10.4651 10.4651 k = 0.5657-0.7110-0.4360 ( 2301 PWs) bands (ev): -10.9056 -10.9056 -10.5488 -10.5488 -1.1506 -1.1506 -0.4443 -0.4443 0.7283 0.7283 0.9283 0.9283 1.2620 1.2620 1.6215 1.6215 4.3035 4.3035 4.7752 4.7752 4.8774 4.8774 5.6878 5.6878 5.9658 5.9658 9.4849 9.4849 10.4922 10.4922 k = 0.5821-0.7030-0.4311 ( 2299 PWs) bands (ev): -10.9030 -10.9030 -10.5520 -10.5520 -1.1488 -1.1488 -0.4371 -0.4371 0.7178 0.7178 0.9293 0.9293 1.2604 1.2604 1.6247 1.6247 4.3020 4.3020 4.7752 4.7752 4.8771 4.8771 5.6907 5.6907 5.9592 5.9592 9.4842 9.4842 10.5258 10.5258 k = 0.5985-0.6950-0.4262 ( 2302 PWs) bands (ev): -10.8999 -10.8999 -10.5559 -10.5559 -1.1464 -1.1464 -0.4287 -0.4287 0.7057 0.7057 0.9304 0.9304 1.2586 1.2586 1.6283 1.6283 4.3001 4.3001 4.7751 4.7751 4.8768 4.8768 5.6941 5.6941 5.9514 5.9514 9.4846 9.4846 10.5649 10.5649 k = 0.6149-0.6869-0.4212 ( 2302 PWs) bands (ev): -10.8962 -10.8962 -10.5605 -10.5605 -1.1435 -1.1435 -0.4196 -0.4196 0.6924 0.6924 0.9319 0.9319 1.2564 1.2564 1.6321 1.6321 4.2979 4.2979 4.7749 4.7749 4.8765 4.8765 5.6982 5.6982 5.9422 5.9422 9.4869 9.4869 10.6086 10.6086 k = 0.6314-0.6789-0.4163 ( 2300 PWs) bands (ev): -10.8920 -10.8920 -10.5657 -10.5657 -1.1399 -1.1399 -0.4099 -0.4099 0.6783 0.6783 0.9335 0.9335 1.2539 1.2539 1.6358 1.6358 4.2954 4.2954 4.7748 4.7748 4.8762 4.8762 5.7027 5.7027 5.9320 5.9320 9.4913 9.4913 10.6561 10.6561 k = 0.6478-0.6709-0.4114 ( 2297 PWs) bands (ev): -10.8874 -10.8874 -10.5714 -10.5714 -1.1356 -1.1356 -0.4000 -0.4000 0.6639 0.6639 0.9353 0.9353 1.2512 1.2512 1.6393 1.6393 4.2927 4.2927 4.7747 4.7747 4.8758 4.8758 5.7077 5.7077 5.9207 5.9207 9.4985 9.4985 10.7065 10.7065 k = 0.6642-0.6629-0.4065 ( 2291 PWs) bands (ev): -10.8822 -10.8822 -10.5777 -10.5777 -1.1307 -1.1307 -0.3902 -0.3902 0.6496 0.6496 0.9374 0.9374 1.2481 1.2481 1.6424 1.6424 4.2898 4.2898 4.7746 4.7746 4.8755 4.8755 5.7130 5.7130 5.9084 5.9084 9.5085 9.5085 10.7587 10.7587 k = 0.6806-0.6548-0.4015 ( 2295 PWs) bands (ev): -10.8767 -10.8767 -10.5846 -10.5846 -1.1250 -1.1250 -0.3810 -0.3810 0.6357 0.6357 0.9397 0.9397 1.2448 1.2448 1.6451 1.6451 4.2865 4.2865 4.7744 4.7744 4.8752 4.8752 5.7187 5.7187 5.8954 5.8954 9.5218 9.5218 10.8119 10.8119 k = 0.6970-0.6468-0.3966 ( 2297 PWs) bands (ev): -10.8708 -10.8708 -10.5918 -10.5918 -1.1186 -1.1186 -0.3728 -0.3728 0.6228 0.6228 0.9422 0.9422 1.2413 1.2413 1.6473 1.6473 4.2830 4.2830 4.7743 4.7743 4.8749 4.8749 5.7246 5.7246 5.8817 5.8817 9.5382 9.5382 10.8649 10.8649 k = 0.7135-0.6388-0.3917 ( 2297 PWs) bands (ev): -10.8646 -10.8646 -10.5994 -10.5994 -1.1114 -1.1114 -0.3657 -0.3657 0.6110 0.6110 0.9450 0.9450 1.2375 1.2375 1.6490 1.6490 4.2794 4.2794 4.7741 4.7741 4.8746 4.8746 5.7307 5.7307 5.8677 5.8677 9.5579 9.5579 10.9166 10.9166 k = 0.7299-0.6307-0.3868 ( 2295 PWs) bands (ev): -10.8581 -10.8581 -10.6073 -10.6073 -1.1035 -1.1035 -0.3602 -0.3602 0.6007 0.6007 0.9480 0.9480 1.2334 1.2334 1.6502 1.6502 4.2757 4.2757 4.7740 4.7740 4.8744 4.8744 5.7370 5.7370 5.8533 5.8533 9.5807 9.5807 10.9658 10.9658 k = 0.7463-0.6227-0.3819 ( 2293 PWs) bands (ev): -10.8515 -10.8515 -10.6154 -10.6154 -1.0949 -1.0949 -0.3564 -0.3564 0.5920 0.5920 0.9513 0.9513 1.2291 1.2291 1.6510 1.6510 4.2719 4.2719 4.7739 4.7739 4.8743 4.8743 5.7432 5.7432 5.8388 5.8388 9.6065 9.6065 11.0113 11.0113 k = 0.7627-0.6147-0.3769 ( 2291 PWs) bands (ev): -10.8448 -10.8448 -10.6236 -10.6236 -1.0856 -1.0856 -0.3546 -0.3546 0.5850 0.5850 0.9549 0.9549 1.2245 1.2245 1.6516 1.6516 4.2680 4.2680 4.7738 4.7738 4.8742 4.8742 5.7494 5.7494 5.8245 5.8245 9.6349 9.6349 11.0518 11.0518 k = 0.7791-0.6067-0.3720 ( 2294 PWs) bands (ev): -10.8382 -10.8382 -10.6317 -10.6317 -1.0758 -1.0758 -0.3546 -0.3546 0.5796 0.5796 0.9587 0.9587 1.2197 1.2197 1.6520 1.6520 4.2641 4.2641 4.7737 4.7737 4.8742 4.8742 5.7553 5.7553 5.8104 5.8104 9.6656 9.6656 11.0862 11.0862 k = 0.7956-0.5986-0.3671 ( 2300 PWs) bands (ev): -10.8318 -10.8318 -10.6396 -10.6396 -1.0655 -1.0655 -0.3565 -0.3565 0.5756 0.5756 0.9628 0.9628 1.2147 1.2147 1.6525 1.6525 4.2603 4.2603 4.7736 4.7736 4.8742 4.8742 5.7605 5.7605 5.7972 5.7972 9.6981 9.6981 11.1137 11.1137 k = 0.8120-0.5906-0.3622 ( 2306 PWs) bands (ev): -10.8258 -10.8258 -10.6471 -10.6471 -1.0550 -1.0550 -0.3600 -0.3600 0.5727 0.5727 0.9673 0.9673 1.2094 1.2094 1.6534 1.6534 4.2566 4.2566 4.7735 4.7735 4.8744 4.8744 5.7640 5.7640 5.7861 5.7861 9.7319 9.7319 11.1342 11.1342 Writing output data file FeCl2.save init_run : 0.21s CPU 0.44s WALL ( 1 calls) electrons : 81.96s CPU 84.20s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.09s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 81.95s CPU 84.19s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.04s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 343 calls) cegterg : 73.52s CPU 74.55s WALL ( 373 calls) Called by sum_band: Called by *egterg: h_psi : 57.08s CPU 58.04s WALL ( 6161 calls) s_psi : 1.52s CPU 1.56s WALL ( 6161 calls) g_psi : 0.08s CPU 0.07s WALL ( 5445 calls) cdiaghg : 17.86s CPU 18.31s WALL ( 5788 calls) cegterg:over : 1.49s CPU 1.48s WALL ( 5445 calls) cegterg:upda : 1.07s CPU 1.02s WALL ( 5445 calls) cegterg:last : 0.72s CPU 0.65s WALL ( 1059 calls) cdiaghg:chol : 0.97s CPU 0.98s WALL ( 5788 calls) cdiaghg:inve : 0.32s CPU 0.37s WALL ( 5788 calls) cdiaghg:para : 1.14s CPU 1.14s WALL ( 11576 calls) Called by h_psi: h_psi:vloc : 53.60s CPU 54.49s WALL ( 6161 calls) h_psi:vnl : 3.45s CPU 3.51s WALL ( 6161 calls) add_vuspsi : 1.85s CPU 1.97s WALL ( 6161 calls) General routines calbec : 1.58s CPU 1.52s WALL ( 6161 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 50.63s CPU 51.45s WALL ( 398776 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.13s CPU 0.10s WALL ( 686 calls) Parallel routines fft_scatter : 12.18s CPU 12.44s WALL ( 398799 calls) PWSCF : 1m31.14s CPU 2m 0.06s WALL This run was terminated on: 16:52:58 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=