Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:51: 0 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 8 750 507 79 Max 40 31 9 754 517 83 Sum 1435 1111 321 27061 18461 2961 bravais-lattice index = 14 lattice parameter (alat) = 11.7159 a.u. unit-cell volume = 437.5824 (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)= 11.715946 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.833376 celldm(5)= 0.833376 celldm(6)= 0.833376 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.833376 0.552706 0.000000 ) a(3) = ( 0.833376 0.251237 0.492304 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.507812 -0.923328 ) b(2) = ( 0.000000 1.809281 -0.923328 ) b(3) = ( 0.000000 0.000000 2.031263 ) 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= 342 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029240 k( 2) = ( 0.0096154 -0.0144982 -0.0088781), wk = 0.0029240 k( 3) = ( 0.0192308 -0.0289964 -0.0177563), wk = 0.0029240 k( 4) = ( 0.0288462 -0.0434946 -0.0266344), wk = 0.0029240 k( 5) = ( 0.0384615 -0.0579928 -0.0355126), wk = 0.0029240 k( 6) = ( 0.0480769 -0.0724910 -0.0443907), wk = 0.0029240 k( 7) = ( 0.0576923 -0.0869892 -0.0532689), wk = 0.0029240 k( 8) = ( 0.0673077 -0.1014873 -0.0621471), wk = 0.0029240 k( 9) = ( 0.0769231 -0.1159856 -0.0710252), wk = 0.0029240 k( 10) = ( 0.0865385 -0.1304837 -0.0799034), wk = 0.0029240 k( 11) = ( 0.0961538 -0.1449819 -0.0887815), wk = 0.0029240 k( 12) = ( 0.1057692 -0.1594801 -0.0976597), wk = 0.0029240 k( 13) = ( 0.1153846 -0.1739783 -0.1065378), wk = 0.0029240 k( 14) = ( 0.1250000 -0.1884765 -0.1154160), wk = 0.0029240 k( 15) = ( 0.1346154 -0.2029747 -0.1242941), wk = 0.0029240 k( 16) = ( 0.1442308 -0.2174729 -0.1331723), wk = 0.0029240 k( 17) = ( 0.1538461 -0.2319711 -0.1420504), wk = 0.0029240 k( 18) = ( 0.1634615 -0.2464693 -0.1509286), wk = 0.0029240 k( 19) = ( 0.1730769 -0.2609675 -0.1598067), wk = 0.0029240 k( 20) = ( 0.1826923 -0.2754657 -0.1686849), wk = 0.0029240 k( 21) = ( 0.1923077 -0.2899639 -0.1775630), wk = 0.0029240 k( 22) = ( 0.2019231 -0.3044621 -0.1864412), wk = 0.0029240 k( 23) = ( 0.2115385 -0.3189602 -0.1953193), wk = 0.0029240 k( 24) = ( 0.2211539 -0.3334584 -0.2041975), wk = 0.0029240 k( 25) = ( 0.2307692 -0.3479566 -0.2130756), wk = 0.0029240 k( 26) = ( 0.2403846 -0.3624548 -0.2219538), wk = 0.0029240 k( 27) = ( 0.2500000 -0.3769530 -0.2308319), wk = 0.0029240 k( 28) = ( 0.2596154 -0.3914512 -0.2397101), wk = 0.0029240 k( 29) = ( 0.2692308 -0.4059494 -0.2485882), wk = 0.0029240 k( 30) = ( 0.2788462 -0.4204476 -0.2574664), wk = 0.0029240 k( 31) = ( 0.2884615 -0.4349458 -0.2663445), wk = 0.0029240 k( 32) = ( 0.2980769 -0.4494440 -0.2752227), wk = 0.0029240 k( 33) = ( 0.3076923 -0.4639422 -0.2841008), wk = 0.0029240 k( 34) = ( 0.3173077 -0.4784404 -0.2929790), wk = 0.0029240 k( 35) = ( 0.3269231 -0.4929386 -0.3018571), wk = 0.0029240 k( 36) = ( 0.3365385 -0.5074368 -0.3107353), wk = 0.0029240 k( 37) = ( 0.3461538 -0.5219350 -0.3196134), wk = 0.0029240 k( 38) = ( 0.3557692 -0.5364331 -0.3284916), wk = 0.0029240 k( 39) = ( 0.3653846 -0.5509313 -0.3373697), wk = 0.0029240 k( 40) = ( 0.3750000 -0.5654295 -0.3462479), wk = 0.0029240 k( 41) = ( 0.3846154 -0.5799277 -0.3551260), wk = 0.0029240 k( 42) = ( 0.3942308 -0.5944259 -0.3640042), wk = 0.0029240 k( 43) = ( 0.4038462 -0.6089241 -0.3728823), wk = 0.0029240 k( 44) = ( 0.4134615 -0.6234223 -0.3817605), wk = 0.0029240 k( 45) = ( 0.4230769 -0.6379205 -0.3906386), wk = 0.0029240 k( 46) = ( 0.4326923 -0.6524187 -0.3995168), wk = 0.0029240 k( 47) = ( 0.4423077 -0.6669169 -0.4083949), wk = 0.0029240 k( 48) = ( 0.4519231 -0.6814151 -0.4172731), wk = 0.0029240 k( 49) = ( 0.4615385 -0.6959133 -0.4261512), wk = 0.0029240 k( 50) = ( 0.4711538 -0.7104115 -0.4350294), wk = 0.0029240 k( 51) = ( 0.4807692 -0.7249097 -0.4439075), wk = 0.0029240 k( 52) = ( 0.4903846 -0.7394079 -0.4527857), wk = 0.0029240 k( 53) = ( 0.5000000 -0.7539060 -0.4616638), wk = 0.0029240 k( 54) = ( 0.5000000 -0.7539060 -0.4616638), wk = 0.0029240 k( 55) = ( 0.5000000 -0.7436264 -0.4784507), wk = 0.0029240 k( 56) = ( 0.5000000 -0.7333467 -0.4952376), wk = 0.0029240 k( 57) = ( 0.5000000 -0.7230670 -0.5120245), wk = 0.0029240 k( 58) = ( 0.5000000 -0.7127874 -0.5288114), wk = 0.0029240 k( 59) = ( 0.5000000 -0.7025077 -0.5455983), wk = 0.0029240 k( 60) = ( 0.5000000 -0.6922280 -0.5623853), wk = 0.0029240 k( 61) = ( 0.5000000 -0.6819483 -0.5791722), wk = 0.0029240 k( 62) = ( 0.5000000 -0.6716687 -0.5959591), wk = 0.0029240 k( 63) = ( 0.5000000 -0.6613890 -0.6127460), wk = 0.0029240 k( 64) = ( 0.5000000 -0.6511093 -0.6295329), wk = 0.0029240 k( 65) = ( 0.5000000 -0.6408296 -0.6463198), wk = 0.0029240 k( 66) = ( 0.5000000 -0.6305500 -0.6631067), wk = 0.0029240 k( 67) = ( 0.5000000 -0.6202703 -0.6798936), wk = 0.0029240 k( 68) = ( 0.5000000 -0.6099906 -0.6966805), wk = 0.0029240 k( 69) = ( 0.5000000 -0.5997110 -0.7134674), wk = 0.0029240 k( 70) = ( 0.5000000 -0.5894313 -0.7302543), wk = 0.0029240 k( 71) = ( 0.5000000 -0.5791516 -0.7470412), wk = 0.0029240 k( 72) = ( 0.5000000 -0.5688719 -0.7638281), wk = 0.0029240 k( 73) = ( 0.5000000 -0.5585923 -0.7806150), wk = 0.0029240 k( 74) = ( 0.5000000 -0.5483126 -0.7974019), wk = 0.0029240 k( 75) = ( 0.5000000 -0.5380329 -0.8141888), wk = 0.0029240 k( 76) = ( 0.5000000 -0.5277532 -0.8309758), wk = 0.0029240 k( 77) = ( 0.5000000 -0.5174736 -0.8477627), wk = 0.0029240 k( 78) = ( 0.5000000 -0.5071939 -0.8645496), wk = 0.0029240 k( 79) = ( 0.5000000 -0.4969142 -0.8813365), wk = 0.0029240 k( 80) = ( 0.5000000 -0.4866346 -0.8981234), wk = 0.0029240 k( 81) = ( 0.5000000 -0.4763549 -0.9149103), wk = 0.0029240 k( 82) = ( 0.5000000 -0.4660752 -0.9316972), wk = 0.0029240 k( 83) = ( 0.5000000 -0.4557955 -0.9484841), wk = 0.0029240 k( 84) = ( 0.5000000 -0.4455159 -0.9652710), wk = 0.0029240 k( 85) = ( 0.5000000 -0.4352362 -0.9820579), wk = 0.0029240 k( 86) = ( 0.5000000 -0.4249565 -0.9988448), wk = 0.0029240 k( 87) = ( 0.5000000 -0.4146768 -1.0156317), wk = 0.0029240 k( 88) = ( 0.8125061 -0.3204660 -0.8310235), wk = 0.0029240 k( 89) = ( 0.8068241 -0.3118988 -0.8142358), wk = 0.0029240 k( 90) = ( 0.8011422 -0.3033315 -0.7974480), wk = 0.0029240 k( 91) = ( 0.7954603 -0.2947642 -0.7806602), wk = 0.0029240 k( 92) = ( 0.7897783 -0.2861969 -0.7638724), wk = 0.0029240 k( 93) = ( 0.7840964 -0.2776296 -0.7470847), wk = 0.0029240 k( 94) = ( 0.7784145 -0.2690623 -0.7302969), wk = 0.0029240 k( 95) = ( 0.7727326 -0.2604951 -0.7135091), wk = 0.0029240 k( 96) = ( 0.7670506 -0.2519278 -0.6967213), wk = 0.0029240 k( 97) = ( 0.7613687 -0.2433605 -0.6799336), wk = 0.0029240 k( 98) = ( 0.7556868 -0.2347932 -0.6631458), wk = 0.0029240 k( 99) = ( 0.7500048 -0.2262259 -0.6463580), wk = 0.0029240 k( 100) = ( 0.7443229 -0.2176587 -0.6295702), wk = 0.0029240 k( 101) = ( 0.7386410 -0.2090914 -0.6127824), wk = 0.0029240 k( 102) = ( 0.7329591 -0.2005241 -0.5959947), wk = 0.0029240 k( 103) = ( 0.7272771 -0.1919568 -0.5792069), wk = 0.0029240 k( 104) = ( 0.7215952 -0.1833895 -0.5624191), wk = 0.0029240 k( 105) = ( 0.7159133 -0.1748223 -0.5456314), wk = 0.0029240 k( 106) = ( 0.7102314 -0.1662550 -0.5288436), wk = 0.0029240 k( 107) = ( 0.7045494 -0.1576877 -0.5120558), wk = 0.0029240 k( 108) = ( 0.6988675 -0.1491204 -0.4952680), wk = 0.0029240 k( 109) = ( 0.6931856 -0.1405531 -0.4784803), wk = 0.0029240 k( 110) = ( 0.6875036 -0.1319859 -0.4616925), wk = 0.0029240 k( 111) = ( 0.6818217 -0.1234186 -0.4449047), wk = 0.0029240 k( 112) = ( 0.6761398 -0.1148513 -0.4281169), wk = 0.0029240 k( 113) = ( 0.6704579 -0.1062840 -0.4113291), wk = 0.0029240 k( 114) = ( 0.6647759 -0.0977167 -0.3945414), wk = 0.0029240 k( 115) = ( 0.6590940 -0.0891495 -0.3777536), wk = 0.0029240 k( 116) = ( 0.6534121 -0.0805822 -0.3609658), wk = 0.0029240 k( 117) = ( 0.6477301 -0.0720149 -0.3441781), wk = 0.0029240 k( 118) = ( 0.6420482 -0.0634476 -0.3273903), wk = 0.0029240 k( 119) = ( 0.6363663 -0.0548803 -0.3106025), wk = 0.0029240 k( 120) = ( 0.6306844 -0.0463130 -0.2938147), wk = 0.0029240 k( 121) = ( 0.6250024 -0.0377458 -0.2770270), wk = 0.0029240 k( 122) = ( 0.6193205 -0.0291785 -0.2602392), wk = 0.0029240 k( 123) = ( 0.6136386 -0.0206112 -0.2434514), wk = 0.0029240 k( 124) = ( 0.6079566 -0.0120439 -0.2266636), wk = 0.0029240 k( 125) = ( 0.6022747 -0.0034767 -0.2098759), wk = 0.0029240 k( 126) = ( 0.5965928 0.0050906 -0.1930881), wk = 0.0029240 k( 127) = ( 0.5909109 0.0136579 -0.1763003), wk = 0.0029240 k( 128) = ( 0.5852289 0.0222252 -0.1595125), wk = 0.0029240 k( 129) = ( 0.5795470 0.0307925 -0.1427248), wk = 0.0029240 k( 130) = ( 0.5738651 0.0393597 -0.1259370), wk = 0.0029240 k( 131) = ( 0.5681831 0.0479270 -0.1091492), wk = 0.0029240 k( 132) = ( 0.5625012 0.0564943 -0.0923614), wk = 0.0029240 k( 133) = ( 0.5568193 0.0650616 -0.0755736), wk = 0.0029240 k( 134) = ( 0.5511374 0.0736289 -0.0587859), wk = 0.0029240 k( 135) = ( 0.5454554 0.0821961 -0.0419981), wk = 0.0029240 k( 136) = ( 0.5397735 0.0907634 -0.0252103), wk = 0.0029240 k( 137) = ( 0.5340916 0.0993307 -0.0084226), wk = 0.0029240 k( 138) = ( 0.5284096 0.1078980 0.0083652), wk = 0.0029240 k( 139) = ( 0.5227277 0.1164653 0.0251530), wk = 0.0029240 k( 140) = ( 0.5170458 0.1250325 0.0419408), wk = 0.0029240 k( 141) = ( 0.5113639 0.1335998 0.0587285), wk = 0.0029240 k( 142) = ( 0.5056819 0.1421671 0.0755163), wk = 0.0029240 k( 143) = ( 0.5000000 0.1507344 0.0923041), wk = 0.0029240 k( 144) = ( 0.5000000 0.1507344 0.0923041), wk = 0.0029240 k( 145) = ( 0.4814815 0.1451516 0.0888854), wk = 0.0029240 k( 146) = ( 0.4629630 0.1395689 0.0854668), wk = 0.0029240 k( 147) = ( 0.4444444 0.1339861 0.0820481), wk = 0.0029240 k( 148) = ( 0.4259259 0.1284034 0.0786294), wk = 0.0029240 k( 149) = ( 0.4074074 0.1228206 0.0752107), wk = 0.0029240 k( 150) = ( 0.3888889 0.1172379 0.0717921), wk = 0.0029240 k( 151) = ( 0.3703704 0.1116551 0.0683734), wk = 0.0029240 k( 152) = ( 0.3518519 0.1060724 0.0649547), wk = 0.0029240 k( 153) = ( 0.3333333 0.1004896 0.0615361), wk = 0.0029240 k( 154) = ( 0.3148148 0.0949068 0.0581174), wk = 0.0029240 k( 155) = ( 0.2962963 0.0893241 0.0546987), wk = 0.0029240 k( 156) = ( 0.2777778 0.0837413 0.0512801), wk = 0.0029240 k( 157) = ( 0.2592593 0.0781586 0.0478614), wk = 0.0029240 k( 158) = ( 0.2407407 0.0725758 0.0444427), wk = 0.0029240 k( 159) = ( 0.2222222 0.0669931 0.0410240), wk = 0.0029240 k( 160) = ( 0.2037037 0.0614103 0.0376054), wk = 0.0029240 k( 161) = ( 0.1851852 0.0558276 0.0341867), wk = 0.0029240 k( 162) = ( 0.1666667 0.0502448 0.0307680), wk = 0.0029240 k( 163) = ( 0.1481482 0.0446620 0.0273494), wk = 0.0029240 k( 164) = ( 0.1296296 0.0390793 0.0239307), wk = 0.0029240 k( 165) = ( 0.1111111 0.0334965 0.0205120), wk = 0.0029240 k( 166) = ( 0.0925926 0.0279138 0.0170934), wk = 0.0029240 k( 167) = ( 0.0740741 0.0223310 0.0136747), wk = 0.0029240 k( 168) = ( 0.0555556 0.0167483 0.0102560), wk = 0.0029240 k( 169) = ( 0.0370370 0.0111655 0.0068373), wk = 0.0029240 k( 170) = ( 0.0185185 0.0055828 0.0034187), wk = 0.0029240 k( 171) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029240 k( 172) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029240 k( 173) = ( 0.0056352 -0.0084968 -0.0166497), wk = 0.0029240 k( 174) = ( 0.0112704 -0.0169936 -0.0332994), wk = 0.0029240 k( 175) = ( 0.0169056 -0.0254905 -0.0499491), wk = 0.0029240 k( 176) = ( 0.0225408 -0.0339873 -0.0665988), wk = 0.0029240 k( 177) = ( 0.0281760 -0.0424841 -0.0832485), wk = 0.0029240 k( 178) = ( 0.0338112 -0.0509809 -0.0998982), wk = 0.0029240 k( 179) = ( 0.0394464 -0.0594777 -0.1165479), wk = 0.0029240 k( 180) = ( 0.0450816 -0.0679745 -0.1331976), wk = 0.0029240 k( 181) = ( 0.0507168 -0.0764714 -0.1498473), wk = 0.0029240 k( 182) = ( 0.0563520 -0.0849682 -0.1664970), wk = 0.0029240 k( 183) = ( 0.0619872 -0.0934650 -0.1831467), wk = 0.0029240 k( 184) = ( 0.0676223 -0.1019618 -0.1997964), wk = 0.0029240 k( 185) = ( 0.0732576 -0.1104586 -0.2164461), wk = 0.0029240 k( 186) = ( 0.0788927 -0.1189554 -0.2330958), wk = 0.0029240 k( 187) = ( 0.0845279 -0.1274523 -0.2497455), wk = 0.0029240 k( 188) = ( 0.0901631 -0.1359491 -0.2663952), wk = 0.0029240 k( 189) = ( 0.0957983 -0.1444459 -0.2830449), wk = 0.0029240 k( 190) = ( 0.1014335 -0.1529427 -0.2996946), wk = 0.0029240 k( 191) = ( 0.1070687 -0.1614395 -0.3163443), wk = 0.0029240 k( 192) = ( 0.1127039 -0.1699363 -0.3329940), wk = 0.0029240 k( 193) = ( 0.1183391 -0.1784332 -0.3496437), wk = 0.0029240 k( 194) = ( 0.1239743 -0.1869300 -0.3662934), wk = 0.0029240 k( 195) = ( 0.1296095 -0.1954268 -0.3829431), wk = 0.0029240 k( 196) = ( 0.1352447 -0.2039236 -0.3995928), wk = 0.0029240 k( 197) = ( 0.1408799 -0.2124204 -0.4162425), wk = 0.0029240 k( 198) = ( 0.1465151 -0.2209172 -0.4328922), wk = 0.0029240 k( 199) = ( 0.1521503 -0.2294141 -0.4495419), wk = 0.0029240 k( 200) = ( 0.1577855 -0.2379109 -0.4661916), wk = 0.0029240 k( 201) = ( 0.1634207 -0.2464077 -0.4828413), wk = 0.0029240 k( 202) = ( 0.1690559 -0.2549045 -0.4994910), wk = 0.0029240 k( 203) = ( 0.1746911 -0.2634013 -0.5161407), wk = 0.0029240 k( 204) = ( 0.1803263 -0.2718981 -0.5327904), wk = 0.0029240 k( 205) = ( 0.1859615 -0.2803950 -0.5494401), wk = 0.0029240 k( 206) = ( 0.1915967 -0.2888918 -0.5660898), wk = 0.0029240 k( 207) = ( 0.1972319 -0.2973886 -0.5827395), wk = 0.0029240 k( 208) = ( 0.2028671 -0.3058854 -0.5993892), wk = 0.0029240 k( 209) = ( 0.2085023 -0.3143822 -0.6160389), wk = 0.0029240 k( 210) = ( 0.2141375 -0.3228791 -0.6326886), wk = 0.0029240 k( 211) = ( 0.2197727 -0.3313759 -0.6493383), wk = 0.0029240 k( 212) = ( 0.2254078 -0.3398727 -0.6659880), wk = 0.0029240 k( 213) = ( 0.2310430 -0.3483695 -0.6826377), wk = 0.0029240 k( 214) = ( 0.2366782 -0.3568663 -0.6992874), wk = 0.0029240 k( 215) = ( 0.2423134 -0.3653631 -0.7159371), wk = 0.0029240 k( 216) = ( 0.2479486 -0.3738599 -0.7325868), wk = 0.0029240 k( 217) = ( 0.2535838 -0.3823568 -0.7492365), wk = 0.0029240 k( 218) = ( 0.2592190 -0.3908536 -0.7658862), wk = 0.0029240 k( 219) = ( 0.2648542 -0.3993504 -0.7825359), wk = 0.0029240 k( 220) = ( 0.2704894 -0.4078472 -0.7991856), wk = 0.0029240 k( 221) = ( 0.2761246 -0.4163440 -0.8158353), wk = 0.0029240 k( 222) = ( 0.2817598 -0.4248408 -0.8324850), wk = 0.0029240 k( 223) = ( 0.2873950 -0.4333377 -0.8491347), wk = 0.0029240 k( 224) = ( 0.2930302 -0.4418345 -0.8657844), wk = 0.0029240 k( 225) = ( 0.2986654 -0.4503313 -0.8824341), wk = 0.0029240 k( 226) = ( 0.3043006 -0.4588281 -0.8990838), wk = 0.0029240 k( 227) = ( 0.3099358 -0.4673249 -0.9157335), wk = 0.0029240 k( 228) = ( 0.3155710 -0.4758218 -0.9323832), wk = 0.0029240 k( 229) = ( 0.3212062 -0.4843186 -0.9490329), wk = 0.0029240 k( 230) = ( 0.3268414 -0.4928154 -0.9656826), wk = 0.0029240 k( 231) = ( 0.3324766 -0.5013122 -0.9823323), wk = 0.0029240 k( 232) = ( 0.3381118 -0.5098090 -0.9989820), wk = 0.0029240 k( 233) = ( 0.3437470 -0.5183058 -1.0156317), wk = 0.0029240 k( 234) = ( 0.6562530 -0.3675714 -0.9233276), wk = 0.0029240 k( 235) = ( 0.6506726 -0.3490605 -0.9233276), wk = 0.0029240 k( 236) = ( 0.6450921 -0.3305496 -0.9233276), wk = 0.0029240 k( 237) = ( 0.6395116 -0.3120387 -0.9233276), wk = 0.0029240 k( 238) = ( 0.6339312 -0.2935277 -0.9233276), wk = 0.0029240 k( 239) = ( 0.6283507 -0.2750168 -0.9233276), wk = 0.0029240 k( 240) = ( 0.6227702 -0.2565059 -0.9233276), wk = 0.0029240 k( 241) = ( 0.6171898 -0.2379950 -0.9233276), wk = 0.0029240 k( 242) = ( 0.6116093 -0.2194841 -0.9233276), wk = 0.0029240 k( 243) = ( 0.6060288 -0.2009731 -0.9233276), wk = 0.0029240 k( 244) = ( 0.6004484 -0.1824622 -0.9233276), wk = 0.0029240 k( 245) = ( 0.5948679 -0.1639513 -0.9233276), wk = 0.0029240 k( 246) = ( 0.5892875 -0.1454404 -0.9233276), wk = 0.0029240 k( 247) = ( 0.5837070 -0.1269294 -0.9233276), wk = 0.0029240 k( 248) = ( 0.5781265 -0.1084185 -0.9233276), wk = 0.0029240 k( 249) = ( 0.5725461 -0.0899076 -0.9233276), wk = 0.0029240 k( 250) = ( 0.5669656 -0.0713967 -0.9233276), wk = 0.0029240 k( 251) = ( 0.5613851 -0.0528858 -0.9233276), wk = 0.0029240 k( 252) = ( 0.5558047 -0.0343748 -0.9233276), wk = 0.0029240 k( 253) = ( 0.5502242 -0.0158639 -0.9233276), wk = 0.0029240 k( 254) = ( 0.5446437 0.0026470 -0.9233276), wk = 0.0029240 k( 255) = ( 0.5390633 0.0211579 -0.9233276), wk = 0.0029240 k( 256) = ( 0.5334828 0.0396689 -0.9233276), wk = 0.0029240 k( 257) = ( 0.5279023 0.0581798 -0.9233276), wk = 0.0029240 k( 258) = ( 0.5223219 0.0766907 -0.9233276), wk = 0.0029240 k( 259) = ( 0.5167414 0.0952016 -0.9233276), wk = 0.0029240 k( 260) = ( 0.5111609 0.1137126 -0.9233276), wk = 0.0029240 k( 261) = ( 0.5055805 0.1322235 -0.9233276), wk = 0.0029240 k( 262) = ( 0.5000000 0.1507344 -0.9233276), wk = 0.0029240 k( 263) = ( 0.5000000 0.1507344 -0.9233276), wk = 0.0029240 k( 264) = ( 0.5156253 0.1554449 -0.9140972), wk = 0.0029240 k( 265) = ( 0.5312506 0.1601555 -0.9048668), wk = 0.0029240 k( 266) = ( 0.5468759 0.1648660 -0.8956364), wk = 0.0029240 k( 267) = ( 0.5625012 0.1695766 -0.8864060), wk = 0.0029240 k( 268) = ( 0.5781265 0.1742871 -0.8771756), wk = 0.0029240 k( 269) = ( 0.5937518 0.1789976 -0.8679452), wk = 0.0029240 k( 270) = ( 0.6093771 0.1837082 -0.8587148), wk = 0.0029240 k( 271) = ( 0.6250024 0.1884187 -0.8494844), wk = 0.0029240 k( 272) = ( 0.6406277 0.1931293 -0.8402540), wk = 0.0029240 k( 273) = ( 0.6562530 0.1978398 -0.8310235), wk = 0.0029240 k( 274) = ( 0.6562530 0.1978398 -0.8310235), wk = 0.0029240 k( 275) = ( 0.6529978 0.1968584 -0.8117875), wk = 0.0029240 k( 276) = ( 0.6497425 0.1958771 -0.7925516), wk = 0.0029240 k( 277) = ( 0.6464872 0.1948957 -0.7733156), wk = 0.0029240 k( 278) = ( 0.6432319 0.1939144 -0.7540796), wk = 0.0029240 k( 279) = ( 0.6399767 0.1929330 -0.7348436), wk = 0.0029240 k( 280) = ( 0.6367214 0.1919516 -0.7156076), wk = 0.0029240 k( 281) = ( 0.6334661 0.1909703 -0.6963716), wk = 0.0029240 k( 282) = ( 0.6302109 0.1899889 -0.6771356), wk = 0.0029240 k( 283) = ( 0.6269556 0.1890075 -0.6578996), wk = 0.0029240 k( 284) = ( 0.6237003 0.1880262 -0.6386636), wk = 0.0029240 k( 285) = ( 0.6204451 0.1870448 -0.6194276), wk = 0.0029240 k( 286) = ( 0.6171898 0.1860635 -0.6001916), wk = 0.0029240 k( 287) = ( 0.6139345 0.1850821 -0.5809556), wk = 0.0029240 k( 288) = ( 0.6106792 0.1841007 -0.5617196), wk = 0.0029240 k( 289) = ( 0.6074240 0.1831194 -0.5424837), wk = 0.0029240 k( 290) = ( 0.6041687 0.1821380 -0.5232477), wk = 0.0029240 k( 291) = ( 0.6009134 0.1811566 -0.5040117), wk = 0.0029240 k( 292) = ( 0.5976581 0.1801753 -0.4847757), wk = 0.0029240 k( 293) = ( 0.5944029 0.1791939 -0.4655397), wk = 0.0029240 k( 294) = ( 0.5911476 0.1782126 -0.4463037), wk = 0.0029240 k( 295) = ( 0.5878923 0.1772312 -0.4270677), wk = 0.0029240 k( 296) = ( 0.5846371 0.1762498 -0.4078317), wk = 0.0029240 k( 297) = ( 0.5813818 0.1752685 -0.3885957), wk = 0.0029240 k( 298) = ( 0.5781265 0.1742871 -0.3693597), wk = 0.0029240 k( 299) = ( 0.5748712 0.1733057 -0.3501237), wk = 0.0029240 k( 300) = ( 0.5716160 0.1723244 -0.3308877), wk = 0.0029240 k( 301) = ( 0.5683607 0.1713430 -0.3116517), wk = 0.0029240 k( 302) = ( 0.5651054 0.1703616 -0.2924158), wk = 0.0029240 k( 303) = ( 0.5618502 0.1693803 -0.2731798), wk = 0.0029240 k( 304) = ( 0.5585949 0.1683989 -0.2539438), wk = 0.0029240 k( 305) = ( 0.5553396 0.1674176 -0.2347078), wk = 0.0029240 k( 306) = ( 0.5520843 0.1664362 -0.2154718), wk = 0.0029240 k( 307) = ( 0.5488291 0.1654548 -0.1962358), wk = 0.0029240 k( 308) = ( 0.5455738 0.1644735 -0.1769998), wk = 0.0029240 k( 309) = ( 0.5423185 0.1634921 -0.1577638), wk = 0.0029240 k( 310) = ( 0.5390633 0.1625107 -0.1385278), wk = 0.0029240 k( 311) = ( 0.5358080 0.1615294 -0.1192918), wk = 0.0029240 k( 312) = ( 0.5325527 0.1605480 -0.1000558), wk = 0.0029240 k( 313) = ( 0.5292974 0.1595667 -0.0808198), wk = 0.0029240 k( 314) = ( 0.5260422 0.1585853 -0.0615838), wk = 0.0029240 k( 315) = ( 0.5227869 0.1576039 -0.0423478), wk = 0.0029240 k( 316) = ( 0.5195316 0.1566226 -0.0231119), wk = 0.0029240 k( 317) = ( 0.5162764 0.1556412 -0.0038759), wk = 0.0029240 k( 318) = ( 0.5130211 0.1546598 0.0153601), wk = 0.0029240 k( 319) = ( 0.5097658 0.1536785 0.0345961), wk = 0.0029240 k( 320) = ( 0.5065105 0.1526971 0.0538321), wk = 0.0029240 k( 321) = ( 0.5032553 0.1517158 0.0730681), wk = 0.0029240 k( 322) = ( 0.5000000 0.1507344 0.0923041), wk = 0.0029240 k( 323) = ( 0.5000000 -0.7539060 -0.4616638), wk = 0.0029240 k( 324) = ( 0.5164477 -0.7459727 -0.4568057), wk = 0.0029240 k( 325) = ( 0.5328954 -0.7380393 -0.4519476), wk = 0.0029240 k( 326) = ( 0.5493431 -0.7301059 -0.4470895), wk = 0.0029240 k( 327) = ( 0.5657908 -0.7221725 -0.4422314), wk = 0.0029240 k( 328) = ( 0.5822384 -0.7142391 -0.4373733), wk = 0.0029240 k( 329) = ( 0.5986861 -0.7063057 -0.4325152), wk = 0.0029240 k( 330) = ( 0.6151338 -0.6983723 -0.4276570), wk = 0.0029240 k( 331) = ( 0.6315815 -0.6904389 -0.4227989), wk = 0.0029240 k( 332) = ( 0.6480292 -0.6825055 -0.4179408), wk = 0.0029240 k( 333) = ( 0.6644769 -0.6745722 -0.4130827), wk = 0.0029240 k( 334) = ( 0.6809246 -0.6666388 -0.4082246), wk = 0.0029240 k( 335) = ( 0.6973723 -0.6587054 -0.4033665), wk = 0.0029240 k( 336) = ( 0.7138199 -0.6507720 -0.3985084), wk = 0.0029240 k( 337) = ( 0.7302676 -0.6428386 -0.3936503), wk = 0.0029240 k( 338) = ( 0.7467153 -0.6349052 -0.3887922), wk = 0.0029240 k( 339) = ( 0.7631630 -0.6269718 -0.3839341), wk = 0.0029240 k( 340) = ( 0.7796107 -0.6190384 -0.3790759), wk = 0.0029240 k( 341) = ( 0.7960584 -0.6111051 -0.3742178), wk = 0.0029240 k( 342) = ( 0.8125061 -0.6031716 -0.3693597), wk = 0.0029240 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029240 k( 2) = ( 0.0096154 0.0000000 0.0000000), wk = 0.0029240 k( 3) = ( 0.0192308 0.0000000 0.0000000), wk = 0.0029240 k( 4) = ( 0.0288462 -0.0000000 0.0000000), wk = 0.0029240 k( 5) = ( 0.0384615 0.0000000 0.0000000), wk = 0.0029240 k( 6) = ( 0.0480769 0.0000000 0.0000000), wk = 0.0029240 k( 7) = ( 0.0576923 0.0000000 -0.0000000), wk = 0.0029240 k( 8) = ( 0.0673077 0.0000000 0.0000000), wk = 0.0029240 k( 9) = ( 0.0769231 0.0000000 0.0000000), wk = 0.0029240 k( 10) = ( 0.0865385 0.0000000 0.0000000), wk = 0.0029240 k( 11) = ( 0.0961538 0.0000000 -0.0000000), wk = 0.0029240 k( 12) = ( 0.1057692 0.0000000 0.0000000), wk = 0.0029240 k( 13) = ( 0.1153846 0.0000000 -0.0000000), wk = 0.0029240 k( 14) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0029240 k( 15) = ( 0.1346154 0.0000000 0.0000000), wk = 0.0029240 k( 16) = ( 0.1442308 0.0000000 0.0000000), wk = 0.0029240 k( 17) = ( 0.1538461 0.0000000 0.0000000), wk = 0.0029240 k( 18) = ( 0.1634615 0.0000000 -0.0000000), wk = 0.0029240 k( 19) = ( 0.1730769 0.0000000 0.0000000), wk = 0.0029240 k( 20) = ( 0.1826923 -0.0000000 0.0000000), wk = 0.0029240 k( 21) = ( 0.1923077 0.0000000 -0.0000000), wk = 0.0029240 k( 22) = ( 0.2019231 -0.0000000 -0.0000000), wk = 0.0029240 k( 23) = ( 0.2115385 0.0000000 0.0000000), wk = 0.0029240 k( 24) = ( 0.2211539 0.0000000 0.0000000), wk = 0.0029240 k( 25) = ( 0.2307692 0.0000000 -0.0000000), wk = 0.0029240 k( 26) = ( 0.2403846 0.0000000 0.0000000), wk = 0.0029240 k( 27) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0029240 k( 28) = ( 0.2596154 0.0000000 -0.0000000), wk = 0.0029240 k( 29) = ( 0.2692308 -0.0000000 0.0000000), wk = 0.0029240 k( 30) = ( 0.2788462 0.0000000 0.0000000), wk = 0.0029240 k( 31) = ( 0.2884615 0.0000000 0.0000000), wk = 0.0029240 k( 32) = ( 0.2980769 0.0000000 0.0000000), wk = 0.0029240 k( 33) = ( 0.3076923 0.0000000 0.0000000), wk = 0.0029240 k( 34) = ( 0.3173077 0.0000000 0.0000000), wk = 0.0029240 k( 35) = ( 0.3269231 0.0000000 -0.0000000), wk = 0.0029240 k( 36) = ( 0.3365385 -0.0000000 -0.0000000), wk = 0.0029240 k( 37) = ( 0.3461538 -0.0000000 -0.0000000), wk = 0.0029240 k( 38) = ( 0.3557692 0.0000000 -0.0000000), wk = 0.0029240 k( 39) = ( 0.3653846 -0.0000000 0.0000000), wk = 0.0029240 k( 40) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0029240 k( 41) = ( 0.3846154 0.0000000 -0.0000000), wk = 0.0029240 k( 42) = ( 0.3942308 -0.0000000 0.0000000), wk = 0.0029240 k( 43) = ( 0.4038462 0.0000000 0.0000000), wk = 0.0029240 k( 44) = ( 0.4134615 0.0000000 0.0000000), wk = 0.0029240 k( 45) = ( 0.4230769 0.0000000 0.0000000), wk = 0.0029240 k( 46) = ( 0.4326923 0.0000000 0.0000000), wk = 0.0029240 k( 47) = ( 0.4423077 0.0000000 0.0000000), wk = 0.0029240 k( 48) = ( 0.4519231 0.0000000 -0.0000000), wk = 0.0029240 k( 49) = ( 0.4615385 0.0000000 -0.0000000), wk = 0.0029240 k( 50) = ( 0.4711538 0.0000000 0.0000000), wk = 0.0029240 k( 51) = ( 0.4807692 0.0000000 -0.0000000), wk = 0.0029240 k( 52) = ( 0.4903846 0.0000000 0.0000000), wk = 0.0029240 k( 53) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0029240 k( 54) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0029240 k( 55) = ( 0.5000000 0.0056816 -0.0056816), wk = 0.0029240 k( 56) = ( 0.5000000 0.0113633 -0.0113633), wk = 0.0029240 k( 57) = ( 0.5000000 0.0170449 -0.0170449), wk = 0.0029240 k( 58) = ( 0.5000000 0.0227265 -0.0227265), wk = 0.0029240 k( 59) = ( 0.5000000 0.0284082 -0.0284082), wk = 0.0029240 k( 60) = ( 0.5000000 0.0340898 -0.0340898), wk = 0.0029240 k( 61) = ( 0.5000000 0.0397714 -0.0397714), wk = 0.0029240 k( 62) = ( 0.5000000 0.0454531 -0.0454531), wk = 0.0029240 k( 63) = ( 0.5000000 0.0511347 -0.0511347), wk = 0.0029240 k( 64) = ( 0.5000000 0.0568163 -0.0568163), wk = 0.0029240 k( 65) = ( 0.5000000 0.0624980 -0.0624980), wk = 0.0029240 k( 66) = ( 0.5000000 0.0681796 -0.0681796), wk = 0.0029240 k( 67) = ( 0.5000000 0.0738612 -0.0738612), wk = 0.0029240 k( 68) = ( 0.5000000 0.0795429 -0.0795429), wk = 0.0029240 k( 69) = ( 0.5000000 0.0852245 -0.0852245), wk = 0.0029240 k( 70) = ( 0.5000000 0.0909062 -0.0909062), wk = 0.0029240 k( 71) = ( 0.5000000 0.0965878 -0.0965878), wk = 0.0029240 k( 72) = ( 0.5000000 0.1022694 -0.1022694), wk = 0.0029240 k( 73) = ( 0.5000000 0.1079511 -0.1079510), wk = 0.0029240 k( 74) = ( 0.5000000 0.1136327 -0.1136327), wk = 0.0029240 k( 75) = ( 0.5000000 0.1193143 -0.1193143), wk = 0.0029240 k( 76) = ( 0.5000000 0.1249960 -0.1249960), wk = 0.0029240 k( 77) = ( 0.5000000 0.1306776 -0.1306776), wk = 0.0029240 k( 78) = ( 0.5000000 0.1363592 -0.1363592), wk = 0.0029240 k( 79) = ( 0.5000000 0.1420409 -0.1420409), wk = 0.0029240 k( 80) = ( 0.5000000 0.1477225 -0.1477225), wk = 0.0029240 k( 81) = ( 0.5000000 0.1534041 -0.1534041), wk = 0.0029240 k( 82) = ( 0.5000000 0.1590858 -0.1590858), wk = 0.0029240 k( 83) = ( 0.5000000 0.1647674 -0.1647674), wk = 0.0029240 k( 84) = ( 0.5000000 0.1704490 -0.1704490), wk = 0.0029240 k( 85) = ( 0.5000000 0.1761307 -0.1761307), wk = 0.0029240 k( 86) = ( 0.5000000 0.1818123 -0.1818123), wk = 0.0029240 k( 87) = ( 0.5000000 0.1874939 -0.1874939), wk = 0.0029240 k( 88) = ( 0.8125061 0.5000000 0.1874939), wk = 0.0029240 k( 89) = ( 0.8068241 0.5000000 0.1931759), wk = 0.0029240 k( 90) = ( 0.8011422 0.5000000 0.1988578), wk = 0.0029240 k( 91) = ( 0.7954603 0.5000000 0.2045397), wk = 0.0029240 k( 92) = ( 0.7897783 0.5000000 0.2102217), wk = 0.0029240 k( 93) = ( 0.7840964 0.5000000 0.2159036), wk = 0.0029240 k( 94) = ( 0.7784145 0.5000000 0.2215855), wk = 0.0029240 k( 95) = ( 0.7727326 0.5000000 0.2272674), wk = 0.0029240 k( 96) = ( 0.7670506 0.5000000 0.2329494), wk = 0.0029240 k( 97) = ( 0.7613687 0.5000000 0.2386313), wk = 0.0029240 k( 98) = ( 0.7556868 0.5000000 0.2443132), wk = 0.0029240 k( 99) = ( 0.7500048 0.5000000 0.2499952), wk = 0.0029240 k( 100) = ( 0.7443229 0.5000000 0.2556771), wk = 0.0029240 k( 101) = ( 0.7386410 0.5000000 0.2613590), wk = 0.0029240 k( 102) = ( 0.7329591 0.5000000 0.2670409), wk = 0.0029240 k( 103) = ( 0.7272771 0.5000000 0.2727229), wk = 0.0029240 k( 104) = ( 0.7215952 0.5000000 0.2784048), wk = 0.0029240 k( 105) = ( 0.7159133 0.5000000 0.2840867), wk = 0.0029240 k( 106) = ( 0.7102314 0.5000000 0.2897687), wk = 0.0029240 k( 107) = ( 0.7045494 0.5000000 0.2954506), wk = 0.0029240 k( 108) = ( 0.6988675 0.5000000 0.3011325), wk = 0.0029240 k( 109) = ( 0.6931856 0.5000000 0.3068144), wk = 0.0029240 k( 110) = ( 0.6875036 0.5000000 0.3124964), wk = 0.0029240 k( 111) = ( 0.6818217 0.5000000 0.3181783), wk = 0.0029240 k( 112) = ( 0.6761398 0.5000000 0.3238602), wk = 0.0029240 k( 113) = ( 0.6704579 0.5000000 0.3295421), wk = 0.0029240 k( 114) = ( 0.6647759 0.5000000 0.3352241), wk = 0.0029240 k( 115) = ( 0.6590940 0.5000000 0.3409060), wk = 0.0029240 k( 116) = ( 0.6534121 0.5000000 0.3465879), wk = 0.0029240 k( 117) = ( 0.6477301 0.5000000 0.3522699), wk = 0.0029240 k( 118) = ( 0.6420482 0.5000000 0.3579518), wk = 0.0029240 k( 119) = ( 0.6363663 0.5000000 0.3636337), wk = 0.0029240 k( 120) = ( 0.6306844 0.5000000 0.3693156), wk = 0.0029240 k( 121) = ( 0.6250024 0.5000000 0.3749976), wk = 0.0029240 k( 122) = ( 0.6193205 0.5000000 0.3806795), wk = 0.0029240 k( 123) = ( 0.6136386 0.5000000 0.3863614), wk = 0.0029240 k( 124) = ( 0.6079566 0.5000000 0.3920434), wk = 0.0029240 k( 125) = ( 0.6022747 0.5000000 0.3977253), wk = 0.0029240 k( 126) = ( 0.5965928 0.5000000 0.4034072), wk = 0.0029240 k( 127) = ( 0.5909109 0.5000000 0.4090891), wk = 0.0029240 k( 128) = ( 0.5852289 0.5000000 0.4147711), wk = 0.0029240 k( 129) = ( 0.5795470 0.5000000 0.4204530), wk = 0.0029240 k( 130) = ( 0.5738651 0.5000000 0.4261349), wk = 0.0029240 k( 131) = ( 0.5681831 0.5000000 0.4318169), wk = 0.0029240 k( 132) = ( 0.5625012 0.5000000 0.4374988), wk = 0.0029240 k( 133) = ( 0.5568193 0.5000000 0.4431807), wk = 0.0029240 k( 134) = ( 0.5511374 0.5000000 0.4488626), wk = 0.0029240 k( 135) = ( 0.5454554 0.5000000 0.4545446), wk = 0.0029240 k( 136) = ( 0.5397735 0.5000000 0.4602265), wk = 0.0029240 k( 137) = ( 0.5340916 0.5000000 0.4659084), wk = 0.0029240 k( 138) = ( 0.5284096 0.5000000 0.4715904), wk = 0.0029240 k( 139) = ( 0.5227277 0.5000000 0.4772723), wk = 0.0029240 k( 140) = ( 0.5170458 0.5000000 0.4829542), wk = 0.0029240 k( 141) = ( 0.5113639 0.5000000 0.4886361), wk = 0.0029240 k( 142) = ( 0.5056819 0.5000000 0.4943181), wk = 0.0029240 k( 143) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029240 k( 144) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029240 k( 145) = ( 0.4814815 0.4814815 0.4814815), wk = 0.0029240 k( 146) = ( 0.4629630 0.4629630 0.4629630), wk = 0.0029240 k( 147) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0029240 k( 148) = ( 0.4259259 0.4259259 0.4259259), wk = 0.0029240 k( 149) = ( 0.4074074 0.4074074 0.4074074), wk = 0.0029240 k( 150) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0029240 k( 151) = ( 0.3703704 0.3703704 0.3703704), wk = 0.0029240 k( 152) = ( 0.3518519 0.3518519 0.3518519), wk = 0.0029240 k( 153) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0029240 k( 154) = ( 0.3148148 0.3148148 0.3148148), wk = 0.0029240 k( 155) = ( 0.2962963 0.2962963 0.2962963), wk = 0.0029240 k( 156) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0029240 k( 157) = ( 0.2592593 0.2592593 0.2592593), wk = 0.0029240 k( 158) = ( 0.2407407 0.2407407 0.2407407), wk = 0.0029240 k( 159) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0029240 k( 160) = ( 0.2037037 0.2037037 0.2037037), wk = 0.0029240 k( 161) = ( 0.1851852 0.1851852 0.1851852), wk = 0.0029240 k( 162) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0029240 k( 163) = ( 0.1481482 0.1481482 0.1481482), wk = 0.0029240 k( 164) = ( 0.1296296 0.1296296 0.1296296), wk = 0.0029240 k( 165) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0029240 k( 166) = ( 0.0925926 0.0925926 0.0925926), wk = 0.0029240 k( 167) = ( 0.0740741 0.0740741 0.0740741), wk = 0.0029240 k( 168) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0029240 k( 169) = ( 0.0370370 0.0370370 0.0370370), wk = 0.0029240 k( 170) = ( 0.0185185 0.0185185 0.0185185), wk = 0.0029240 k( 171) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029240 k( 172) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029240 k( 173) = ( 0.0056352 -0.0000000 -0.0056352), wk = 0.0029240 k( 174) = ( 0.0112704 0.0000000 -0.0112704), wk = 0.0029240 k( 175) = ( 0.0169056 0.0000000 -0.0169056), wk = 0.0029240 k( 176) = ( 0.0225408 0.0000000 -0.0225408), wk = 0.0029240 k( 177) = ( 0.0281760 0.0000000 -0.0281760), wk = 0.0029240 k( 178) = ( 0.0338112 0.0000000 -0.0338112), wk = 0.0029240 k( 179) = ( 0.0394464 0.0000000 -0.0394464), wk = 0.0029240 k( 180) = ( 0.0450816 0.0000000 -0.0450816), wk = 0.0029240 k( 181) = ( 0.0507168 0.0000000 -0.0507168), wk = 0.0029240 k( 182) = ( 0.0563520 0.0000000 -0.0563520), wk = 0.0029240 k( 183) = ( 0.0619872 0.0000000 -0.0619872), wk = 0.0029240 k( 184) = ( 0.0676223 0.0000000 -0.0676223), wk = 0.0029240 k( 185) = ( 0.0732576 0.0000000 -0.0732576), wk = 0.0029240 k( 186) = ( 0.0788927 -0.0000000 -0.0788928), wk = 0.0029240 k( 187) = ( 0.0845279 0.0000000 -0.0845279), wk = 0.0029240 k( 188) = ( 0.0901631 0.0000000 -0.0901631), wk = 0.0029240 k( 189) = ( 0.0957983 0.0000000 -0.0957983), wk = 0.0029240 k( 190) = ( 0.1014335 -0.0000000 -0.1014335), wk = 0.0029240 k( 191) = ( 0.1070687 0.0000000 -0.1070687), wk = 0.0029240 k( 192) = ( 0.1127039 0.0000000 -0.1127039), wk = 0.0029240 k( 193) = ( 0.1183391 0.0000000 -0.1183391), wk = 0.0029240 k( 194) = ( 0.1239743 0.0000000 -0.1239743), wk = 0.0029240 k( 195) = ( 0.1296095 0.0000000 -0.1296095), wk = 0.0029240 k( 196) = ( 0.1352447 0.0000000 -0.1352447), wk = 0.0029240 k( 197) = ( 0.1408799 0.0000000 -0.1408799), wk = 0.0029240 k( 198) = ( 0.1465151 0.0000000 -0.1465151), wk = 0.0029240 k( 199) = ( 0.1521503 0.0000000 -0.1521503), wk = 0.0029240 k( 200) = ( 0.1577855 0.0000000 -0.1577855), wk = 0.0029240 k( 201) = ( 0.1634207 -0.0000000 -0.1634207), wk = 0.0029240 k( 202) = ( 0.1690559 0.0000000 -0.1690559), wk = 0.0029240 k( 203) = ( 0.1746911 0.0000000 -0.1746911), wk = 0.0029240 k( 204) = ( 0.1803263 0.0000000 -0.1803263), wk = 0.0029240 k( 205) = ( 0.1859615 0.0000000 -0.1859615), wk = 0.0029240 k( 206) = ( 0.1915967 0.0000000 -0.1915967), wk = 0.0029240 k( 207) = ( 0.1972319 0.0000000 -0.1972319), wk = 0.0029240 k( 208) = ( 0.2028671 -0.0000000 -0.2028671), wk = 0.0029240 k( 209) = ( 0.2085023 0.0000000 -0.2085023), wk = 0.0029240 k( 210) = ( 0.2141375 0.0000000 -0.2141375), wk = 0.0029240 k( 211) = ( 0.2197727 0.0000000 -0.2197726), wk = 0.0029240 k( 212) = ( 0.2254078 0.0000000 -0.2254079), wk = 0.0029240 k( 213) = ( 0.2310430 -0.0000000 -0.2310430), wk = 0.0029240 k( 214) = ( 0.2366782 0.0000000 -0.2366782), wk = 0.0029240 k( 215) = ( 0.2423134 0.0000000 -0.2423134), wk = 0.0029240 k( 216) = ( 0.2479486 0.0000000 -0.2479486), wk = 0.0029240 k( 217) = ( 0.2535838 0.0000000 -0.2535838), wk = 0.0029240 k( 218) = ( 0.2592190 0.0000000 -0.2592190), wk = 0.0029240 k( 219) = ( 0.2648542 0.0000000 -0.2648542), wk = 0.0029240 k( 220) = ( 0.2704894 0.0000000 -0.2704894), wk = 0.0029240 k( 221) = ( 0.2761246 0.0000000 -0.2761246), wk = 0.0029240 k( 222) = ( 0.2817598 0.0000000 -0.2817598), wk = 0.0029240 k( 223) = ( 0.2873950 0.0000000 -0.2873950), wk = 0.0029240 k( 224) = ( 0.2930302 0.0000000 -0.2930302), wk = 0.0029240 k( 225) = ( 0.2986654 0.0000000 -0.2986654), wk = 0.0029240 k( 226) = ( 0.3043006 0.0000000 -0.3043006), wk = 0.0029240 k( 227) = ( 0.3099358 0.0000000 -0.3099358), wk = 0.0029240 k( 228) = ( 0.3155710 0.0000000 -0.3155710), wk = 0.0029240 k( 229) = ( 0.3212062 0.0000000 -0.3212062), wk = 0.0029240 k( 230) = ( 0.3268414 -0.0000000 -0.3268414), wk = 0.0029240 k( 231) = ( 0.3324766 0.0000000 -0.3324766), wk = 0.0029240 k( 232) = ( 0.3381118 0.0000000 -0.3381118), wk = 0.0029240 k( 233) = ( 0.3437470 0.0000000 -0.3437470), wk = 0.0029240 k( 234) = ( 0.6562530 0.3437470 0.0000000), wk = 0.0029240 k( 235) = ( 0.6506726 0.3493274 0.0000000), wk = 0.0029240 k( 236) = ( 0.6450921 0.3549079 0.0000000), wk = 0.0029240 k( 237) = ( 0.6395116 0.3604884 -0.0000000), wk = 0.0029240 k( 238) = ( 0.6339312 0.3660688 0.0000000), wk = 0.0029240 k( 239) = ( 0.6283507 0.3716493 -0.0000000), wk = 0.0029240 k( 240) = ( 0.6227702 0.3772298 0.0000000), wk = 0.0029240 k( 241) = ( 0.6171898 0.3828102 0.0000000), wk = 0.0029240 k( 242) = ( 0.6116093 0.3883907 -0.0000000), wk = 0.0029240 k( 243) = ( 0.6060288 0.3939712 0.0000000), wk = 0.0029240 k( 244) = ( 0.6004484 0.3995516 0.0000000), wk = 0.0029240 k( 245) = ( 0.5948679 0.4051321 -0.0000000), wk = 0.0029240 k( 246) = ( 0.5892875 0.4107126 0.0000000), wk = 0.0029240 k( 247) = ( 0.5837070 0.4162930 0.0000000), wk = 0.0029240 k( 248) = ( 0.5781265 0.4218735 0.0000000), wk = 0.0029240 k( 249) = ( 0.5725461 0.4274540 -0.0000000), wk = 0.0029240 k( 250) = ( 0.5669656 0.4330344 0.0000000), wk = 0.0029240 k( 251) = ( 0.5613851 0.4386149 0.0000000), wk = 0.0029240 k( 252) = ( 0.5558047 0.4441953 0.0000000), wk = 0.0029240 k( 253) = ( 0.5502242 0.4497758 0.0000000), wk = 0.0029240 k( 254) = ( 0.5446437 0.4553563 -0.0000000), wk = 0.0029240 k( 255) = ( 0.5390633 0.4609367 0.0000000), wk = 0.0029240 k( 256) = ( 0.5334828 0.4665172 0.0000000), wk = 0.0029240 k( 257) = ( 0.5279023 0.4720977 0.0000000), wk = 0.0029240 k( 258) = ( 0.5223219 0.4776781 0.0000000), wk = 0.0029240 k( 259) = ( 0.5167414 0.4832586 0.0000000), wk = 0.0029240 k( 260) = ( 0.5111609 0.4888391 -0.0000000), wk = 0.0029240 k( 261) = ( 0.5055805 0.4944195 0.0000000), wk = 0.0029240 k( 262) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0029240 k( 263) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0029240 k( 264) = ( 0.5156253 0.5156253 0.0187494), wk = 0.0029240 k( 265) = ( 0.5312506 0.5312506 0.0374988), wk = 0.0029240 k( 266) = ( 0.5468759 0.5468759 0.0562482), wk = 0.0029240 k( 267) = ( 0.5625012 0.5625012 0.0749976), wk = 0.0029240 k( 268) = ( 0.5781265 0.5781265 0.0937470), wk = 0.0029240 k( 269) = ( 0.5937518 0.5937518 0.1124964), wk = 0.0029240 k( 270) = ( 0.6093771 0.6093771 0.1312458), wk = 0.0029240 k( 271) = ( 0.6250024 0.6250024 0.1499951), wk = 0.0029240 k( 272) = ( 0.6406277 0.6406277 0.1687445), wk = 0.0029240 k( 273) = ( 0.6562530 0.6562530 0.1874939), wk = 0.0029240 k( 274) = ( 0.6562530 0.6562530 0.1874939), wk = 0.0029240 k( 275) = ( 0.6529978 0.6529978 0.1940045), wk = 0.0029240 k( 276) = ( 0.6497425 0.6497425 0.2005150), wk = 0.0029240 k( 277) = ( 0.6464872 0.6464872 0.2070256), wk = 0.0029240 k( 278) = ( 0.6432319 0.6432319 0.2135361), wk = 0.0029240 k( 279) = ( 0.6399767 0.6399767 0.2200467), wk = 0.0029240 k( 280) = ( 0.6367214 0.6367214 0.2265572), wk = 0.0029240 k( 281) = ( 0.6334661 0.6334661 0.2330677), wk = 0.0029240 k( 282) = ( 0.6302109 0.6302109 0.2395783), wk = 0.0029240 k( 283) = ( 0.6269556 0.6269556 0.2460888), wk = 0.0029240 k( 284) = ( 0.6237003 0.6237003 0.2525994), wk = 0.0029240 k( 285) = ( 0.6204451 0.6204451 0.2591099), wk = 0.0029240 k( 286) = ( 0.6171898 0.6171898 0.2656205), wk = 0.0029240 k( 287) = ( 0.6139345 0.6139345 0.2721310), wk = 0.0029240 k( 288) = ( 0.6106792 0.6106792 0.2786415), wk = 0.0029240 k( 289) = ( 0.6074240 0.6074240 0.2851521), wk = 0.0029240 k( 290) = ( 0.6041687 0.6041687 0.2916626), wk = 0.0029240 k( 291) = ( 0.6009134 0.6009134 0.2981732), wk = 0.0029240 k( 292) = ( 0.5976581 0.5976581 0.3046837), wk = 0.0029240 k( 293) = ( 0.5944029 0.5944029 0.3111943), wk = 0.0029240 k( 294) = ( 0.5911476 0.5911476 0.3177048), wk = 0.0029240 k( 295) = ( 0.5878923 0.5878923 0.3242153), wk = 0.0029240 k( 296) = ( 0.5846371 0.5846371 0.3307259), wk = 0.0029240 k( 297) = ( 0.5813818 0.5813818 0.3372364), wk = 0.0029240 k( 298) = ( 0.5781265 0.5781265 0.3437470), wk = 0.0029240 k( 299) = ( 0.5748712 0.5748712 0.3502575), wk = 0.0029240 k( 300) = ( 0.5716160 0.5716160 0.3567681), wk = 0.0029240 k( 301) = ( 0.5683607 0.5683607 0.3632786), wk = 0.0029240 k( 302) = ( 0.5651054 0.5651054 0.3697891), wk = 0.0029240 k( 303) = ( 0.5618502 0.5618502 0.3762997), wk = 0.0029240 k( 304) = ( 0.5585949 0.5585949 0.3828102), wk = 0.0029240 k( 305) = ( 0.5553396 0.5553396 0.3893208), wk = 0.0029240 k( 306) = ( 0.5520843 0.5520843 0.3958313), wk = 0.0029240 k( 307) = ( 0.5488291 0.5488291 0.4023419), wk = 0.0029240 k( 308) = ( 0.5455738 0.5455738 0.4088524), wk = 0.0029240 k( 309) = ( 0.5423185 0.5423185 0.4153629), wk = 0.0029240 k( 310) = ( 0.5390633 0.5390633 0.4218735), wk = 0.0029240 k( 311) = ( 0.5358080 0.5358080 0.4283840), wk = 0.0029240 k( 312) = ( 0.5325527 0.5325527 0.4348946), wk = 0.0029240 k( 313) = ( 0.5292974 0.5292974 0.4414051), wk = 0.0029240 k( 314) = ( 0.5260422 0.5260422 0.4479157), wk = 0.0029240 k( 315) = ( 0.5227869 0.5227869 0.4544262), wk = 0.0029240 k( 316) = ( 0.5195316 0.5195316 0.4609367), wk = 0.0029240 k( 317) = ( 0.5162764 0.5162764 0.4674473), wk = 0.0029240 k( 318) = ( 0.5130211 0.5130211 0.4739578), wk = 0.0029240 k( 319) = ( 0.5097658 0.5097658 0.4804684), wk = 0.0029240 k( 320) = ( 0.5065105 0.5065105 0.4869789), wk = 0.0029240 k( 321) = ( 0.5032553 0.5032553 0.4934895), wk = 0.0029240 k( 322) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029240 k( 323) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0029240 k( 324) = ( 0.5164477 0.0180920 0.0180919), wk = 0.0029240 k( 325) = ( 0.5328954 0.0361839 0.0361839), wk = 0.0029240 k( 326) = ( 0.5493431 0.0542758 0.0542758), wk = 0.0029240 k( 327) = ( 0.5657908 0.0723678 0.0723678), wk = 0.0029240 k( 328) = ( 0.5822384 0.0904597 0.0904597), wk = 0.0029240 k( 329) = ( 0.5986861 0.1085517 0.1085517), wk = 0.0029240 k( 330) = ( 0.6151338 0.1266436 0.1266436), wk = 0.0029240 k( 331) = ( 0.6315815 0.1447356 0.1447356), wk = 0.0029240 k( 332) = ( 0.6480292 0.1628275 0.1628275), wk = 0.0029240 k( 333) = ( 0.6644769 0.1809195 0.1809195), wk = 0.0029240 k( 334) = ( 0.6809246 0.1990114 0.1990114), wk = 0.0029240 k( 335) = ( 0.6973723 0.2171034 0.2171034), wk = 0.0029240 k( 336) = ( 0.7138199 0.2351953 0.2351953), wk = 0.0029240 k( 337) = ( 0.7302676 0.2532872 0.2532872), wk = 0.0029240 k( 338) = ( 0.7467153 0.2713792 0.2713792), wk = 0.0029240 k( 339) = ( 0.7631630 0.2894711 0.2894711), wk = 0.0029240 k( 340) = ( 0.7796107 0.3075631 0.3075631), wk = 0.0029240 k( 341) = ( 0.7960584 0.3256550 0.3256550), wk = 0.0029240 k( 342) = ( 0.8125061 0.3437470 0.3437470), wk = 0.0029240 Dense grid: 27061 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 18461 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 122, 30) NL pseudopotentials 0.09 Mb ( 61, 102) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 752) G-vector shells 0.00 Mb ( 625) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.22 Mb ( 122, 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 3.5 secs Computing kpt #: 2 total cpu time spent up to now is 3.8 secs Computing kpt #: 3 total cpu time spent up to now is 4.0 secs Computing kpt #: 4 total cpu time spent up to now is 4.2 secs Computing kpt #: 5 total cpu time spent up to now is 4.4 secs Computing kpt #: 6 total cpu time spent up to now is 4.6 secs Computing kpt #: 7 total cpu time spent up to now is 4.8 secs Computing kpt #: 8 total cpu time spent up to now is 5.1 secs Computing kpt #: 9 total cpu time spent up to now is 5.3 secs Computing kpt #: 10 total cpu time spent up to now is 5.5 secs Computing kpt #: 11 total cpu time spent up to now is 5.7 secs Computing kpt #: 12 total cpu time spent up to now is 6.0 secs Computing kpt #: 13 total cpu time spent up to now is 6.2 secs Computing kpt #: 14 total cpu time spent up to now is 6.4 secs Computing kpt #: 15 total cpu time spent up to now is 6.6 secs Computing kpt #: 16 total cpu time spent up to now is 6.9 secs Computing kpt #: 17 total cpu time spent up to now is 7.1 secs Computing kpt #: 18 total cpu time spent up to now is 7.3 secs Computing kpt #: 19 total cpu time spent up to now is 7.6 secs Computing kpt #: 20 total cpu time spent up to now is 7.8 secs Computing kpt #: 21 total cpu time spent up to now is 8.1 secs Computing kpt #: 22 total cpu time spent up to now is 8.3 secs Computing kpt #: 23 total cpu time spent up to now is 8.6 secs Computing kpt #: 24 total cpu time spent up to now is 8.8 secs Computing kpt #: 25 total cpu time spent up to now is 9.1 secs Computing kpt #: 26 total cpu time spent up to now is 9.3 secs Computing kpt #: 27 total cpu time spent up to now is 9.6 secs Computing kpt #: 28 total cpu time spent up to now is 9.8 secs Computing kpt #: 29 total cpu time spent up to now is 10.1 secs Computing kpt #: 30 total cpu time spent up to now is 10.4 secs Computing kpt #: 31 total cpu time spent up to now is 10.6 secs Computing kpt #: 32 total cpu time spent up to now is 10.8 secs Computing kpt #: 33 total cpu time spent up to now is 11.1 secs Computing kpt #: 34 total cpu time spent up to now is 11.3 secs Computing kpt #: 35 total cpu time spent up to now is 11.6 secs Computing kpt #: 36 total cpu time spent up to now is 11.8 secs Computing kpt #: 37 total cpu time spent up to now is 12.1 secs Computing kpt #: 38 total cpu time spent up to now is 12.3 secs Computing kpt #: 39 total cpu time spent up to now is 12.5 secs Computing kpt #: 40 total cpu time spent up to now is 12.8 secs Computing kpt #: 41 total cpu time spent up to now is 13.0 secs Computing kpt #: 42 total cpu time spent up to now is 13.3 secs Computing kpt #: 43 total cpu time spent up to now is 13.6 secs Computing kpt #: 44 total cpu time spent up to now is 13.8 secs Computing kpt #: 45 total cpu time spent up to now is 14.1 secs Computing kpt #: 46 total cpu time spent up to now is 14.3 secs Computing kpt #: 47 total cpu time spent up to now is 14.6 secs Computing kpt #: 48 total cpu time spent up to now is 14.8 secs Computing kpt #: 49 total cpu time spent up to now is 15.1 secs Computing kpt #: 50 total cpu time spent up to now is 15.4 secs Computing kpt #: 51 total cpu time spent up to now is 15.6 secs Computing kpt #: 52 total cpu time spent up to now is 15.9 secs Computing kpt #: 53 total cpu time spent up to now is 16.2 secs Computing kpt #: 54 total cpu time spent up to now is 16.5 secs Computing kpt #: 55 total cpu time spent up to now is 16.8 secs Computing kpt #: 56 total cpu time spent up to now is 17.1 secs Computing kpt #: 57 total cpu time spent up to now is 17.3 secs Computing kpt #: 58 total cpu time spent up to now is 17.6 secs Computing kpt #: 59 total cpu time spent up to now is 17.8 secs Computing kpt #: 60 total cpu time spent up to now is 18.1 secs Computing kpt #: 61 total cpu time spent up to now is 18.3 secs Computing kpt #: 62 total cpu time spent up to now is 18.6 secs Computing kpt #: 63 total cpu time spent up to now is 18.8 secs Computing kpt #: 64 total cpu time spent up to now is 19.1 secs Computing kpt #: 65 total cpu time spent up to now is 19.4 secs Computing kpt #: 66 total cpu time spent up to now is 19.6 secs Computing kpt #: 67 total cpu time spent up to now is 19.9 secs Computing kpt #: 68 total cpu time spent up to now is 20.2 secs Computing kpt #: 69 total cpu time spent up to now is 20.4 secs Computing kpt #: 70 total cpu time spent up to now is 20.7 secs Computing kpt #: 71 total cpu time spent up to now is 20.9 secs Computing kpt #: 72 total cpu time spent up to now is 21.2 secs Computing kpt #: 73 total cpu time spent up to now is 21.5 secs Computing kpt #: 74 total cpu time spent up to now is 21.7 secs Computing kpt #: 75 total cpu time spent up to now is 22.0 secs Computing kpt #: 76 total cpu time spent up to now is 22.2 secs Computing kpt #: 77 total cpu time spent up to now is 22.4 secs Computing kpt #: 78 total cpu time spent up to now is 22.7 secs Computing kpt #: 79 total cpu time spent up to now is 22.9 secs Computing kpt #: 80 total cpu time spent up to now is 23.2 secs Computing kpt #: 81 total cpu time spent up to now is 23.5 secs Computing kpt #: 82 total cpu time spent up to now is 23.7 secs Computing kpt #: 83 total cpu time spent up to now is 24.0 secs Computing kpt #: 84 total cpu time spent up to now is 24.3 secs Computing kpt #: 85 total cpu time spent up to now is 24.7 secs Computing kpt #: 86 total cpu time spent up to now is 25.0 secs Computing kpt #: 87 total cpu time spent up to now is 25.3 secs Computing kpt #: 88 total cpu time spent up to now is 25.6 secs Computing kpt #: 89 total cpu time spent up to now is 25.9 secs Computing kpt #: 90 total cpu time spent up to now is 26.2 secs Computing kpt #: 91 total cpu time spent up to now is 26.5 secs Computing kpt #: 92 total cpu time spent up to now is 26.9 secs Computing kpt #: 93 total cpu time spent up to now is 27.2 secs Computing kpt #: 94 total cpu time spent up to now is 27.5 secs Computing kpt #: 95 total cpu time spent up to now is 27.8 secs Computing kpt #: 96 total cpu time spent up to now is 28.1 secs Computing kpt #: 97 total cpu time spent up to now is 28.4 secs Computing kpt #: 98 total cpu time spent up to now is 28.7 secs Computing kpt #: 99 total cpu time spent up to now is 29.0 secs Computing kpt #: 100 total cpu time spent up to now is 29.3 secs Computing kpt #: 101 total cpu time spent up to now is 29.6 secs Computing kpt #: 102 total cpu time spent up to now is 29.8 secs Computing kpt #: 103 total cpu time spent up to now is 30.1 secs Computing kpt #: 104 total cpu time spent up to now is 30.4 secs Computing kpt #: 105 total cpu time spent up to now is 30.6 secs Computing kpt #: 106 total cpu time spent up to now is 30.9 secs Computing kpt #: 107 total cpu time spent up to now is 31.2 secs Computing kpt #: 108 total cpu time spent up to now is 31.4 secs Computing kpt #: 109 total cpu time spent up to now is 31.7 secs Computing kpt #: 110 total cpu time spent up to now is 31.9 secs Computing kpt #: 111 total cpu time spent up to now is 32.2 secs Computing kpt #: 112 total cpu time spent up to now is 32.5 secs Computing kpt #: 113 total cpu time spent up to now is 32.7 secs Computing kpt #: 114 total cpu time spent up to now is 33.0 secs Computing kpt #: 115 total cpu time spent up to now is 33.2 secs Computing kpt #: 116 total cpu time spent up to now is 33.5 secs Computing kpt #: 117 total cpu time spent up to now is 33.7 secs Computing kpt #: 118 total cpu time spent up to now is 34.0 secs Computing kpt #: 119 total cpu time spent up to now is 34.2 secs Computing kpt #: 120 total cpu time spent up to now is 34.5 secs Computing kpt #: 121 total cpu time spent up to now is 34.7 secs Computing kpt #: 122 total cpu time spent up to now is 34.9 secs Computing kpt #: 123 total cpu time spent up to now is 35.2 secs Computing kpt #: 124 total cpu time spent up to now is 35.4 secs Computing kpt #: 125 total cpu time spent up to now is 35.6 secs Computing kpt #: 126 total cpu time spent up to now is 35.9 secs Computing kpt #: 127 total cpu time spent up to now is 36.1 secs Computing kpt #: 128 total cpu time spent up to now is 36.3 secs Computing kpt #: 129 total cpu time spent up to now is 36.6 secs Computing kpt #: 130 total cpu time spent up to now is 36.8 secs Computing kpt #: 131 total cpu time spent up to now is 37.0 secs Computing kpt #: 132 total cpu time spent up to now is 37.2 secs Computing kpt #: 133 total cpu time spent up to now is 37.4 secs Computing kpt #: 134 total cpu time spent up to now is 37.7 secs Computing kpt #: 135 total cpu time spent up to now is 37.9 secs Computing kpt #: 136 total cpu time spent up to now is 38.1 secs Computing kpt #: 137 total cpu time spent up to now is 38.3 secs Computing kpt #: 138 total cpu time spent up to now is 38.5 secs Computing kpt #: 139 total cpu time spent up to now is 38.8 secs Computing kpt #: 140 total cpu time spent up to now is 39.0 secs Computing kpt #: 141 total cpu time spent up to now is 39.2 secs Computing kpt #: 142 total cpu time spent up to now is 39.4 secs Computing kpt #: 143 total cpu time spent up to now is 39.6 secs Computing kpt #: 144 total cpu time spent up to now is 39.8 secs Computing kpt #: 145 total cpu time spent up to now is 40.1 secs Computing kpt #: 146 total cpu time spent up to now is 40.3 secs Computing kpt #: 147 total cpu time spent up to now is 40.5 secs Computing kpt #: 148 total cpu time spent up to now is 40.7 secs Computing kpt #: 149 total cpu time spent up to now is 40.9 secs Computing kpt #: 150 total cpu time spent up to now is 41.1 secs Computing kpt #: 151 total cpu time spent up to now is 41.3 secs Computing kpt #: 152 total cpu time spent up to now is 41.6 secs Computing kpt #: 153 total cpu time spent up to now is 41.8 secs Computing kpt #: 154 total cpu time spent up to now is 42.0 secs Computing kpt #: 155 total cpu time spent up to now is 42.2 secs Computing kpt #: 156 total cpu time spent up to now is 42.4 secs Computing kpt #: 157 total cpu time spent up to now is 42.6 secs Computing kpt #: 158 total cpu time spent up to now is 42.8 secs Computing kpt #: 159 total cpu time spent up to now is 43.1 secs Computing kpt #: 160 total cpu time spent up to now is 43.3 secs Computing kpt #: 161 total cpu time spent up to now is 43.5 secs Computing kpt #: 162 total cpu time spent up to now is 43.7 secs Computing kpt #: 163 total cpu time spent up to now is 43.9 secs Computing kpt #: 164 total cpu time spent up to now is 44.1 secs Computing kpt #: 165 total cpu time spent up to now is 44.3 secs Computing kpt #: 166 total cpu time spent up to now is 44.5 secs Computing kpt #: 167 total cpu time spent up to now is 44.8 secs Computing kpt #: 168 total cpu time spent up to now is 45.0 secs Computing kpt #: 169 total cpu time spent up to now is 45.2 secs Computing kpt #: 170 total cpu time spent up to now is 45.4 secs Computing kpt #: 171 total cpu time spent up to now is 45.6 secs Computing kpt #: 172 total cpu time spent up to now is 45.8 secs Computing kpt #: 173 total cpu time spent up to now is 46.0 secs Computing kpt #: 174 total cpu time spent up to now is 46.2 secs Computing kpt #: 175 total cpu time spent up to now is 46.5 secs Computing kpt #: 176 total cpu time spent up to now is 46.7 secs Computing kpt #: 177 total cpu time spent up to now is 46.9 secs Computing kpt #: 178 total cpu time spent up to now is 47.1 secs Computing kpt #: 179 total cpu time spent up to now is 47.3 secs Computing kpt #: 180 total cpu time spent up to now is 47.5 secs Computing kpt #: 181 total cpu time spent up to now is 47.7 secs Computing kpt #: 182 total cpu time spent up to now is 48.0 secs Computing kpt #: 183 total cpu time spent up to now is 48.2 secs Computing kpt #: 184 total cpu time spent up to now is 48.4 secs Computing kpt #: 185 total cpu time spent up to now is 48.6 secs Computing kpt #: 186 total cpu time spent up to now is 48.9 secs Computing kpt #: 187 total cpu time spent up to now is 49.1 secs Computing kpt #: 188 total cpu time spent up to now is 49.3 secs Computing kpt #: 189 total cpu time spent up to now is 49.6 secs Computing kpt #: 190 total cpu time spent up to now is 49.8 secs Computing kpt #: 191 total cpu time spent up to now is 50.0 secs Computing kpt #: 192 total cpu time spent up to now is 50.3 secs Computing kpt #: 193 total cpu time spent up to now is 50.5 secs Computing kpt #: 194 total cpu time spent up to now is 50.8 secs Computing kpt #: 195 total cpu time spent up to now is 51.0 secs Computing kpt #: 196 total cpu time spent up to now is 51.3 secs Computing kpt #: 197 total cpu time spent up to now is 51.6 secs Computing kpt #: 198 total cpu time spent up to now is 51.9 secs Computing kpt #: 199 total cpu time spent up to now is 52.3 secs Computing kpt #: 200 total cpu time spent up to now is 52.6 secs Computing kpt #: 201 total cpu time spent up to now is 52.9 secs Computing kpt #: 202 total cpu time spent up to now is 53.2 secs Computing kpt #: 203 total cpu time spent up to now is 53.5 secs Computing kpt #: 204 total cpu time spent up to now is 53.7 secs Computing kpt #: 205 total cpu time spent up to now is 54.0 secs Computing kpt #: 206 total cpu time spent up to now is 54.2 secs Computing kpt #: 207 total cpu time spent up to now is 54.5 secs Computing kpt #: 208 total cpu time spent up to now is 54.7 secs Computing kpt #: 209 total cpu time spent up to now is 54.9 secs Computing kpt #: 210 total cpu time spent up to now is 55.2 secs Computing kpt #: 211 total cpu time spent up to now is 55.4 secs Computing kpt #: 212 total cpu time spent up to now is 55.6 secs Computing kpt #: 213 total cpu time spent up to now is 55.9 secs Computing kpt #: 214 total cpu time spent up to now is 56.1 secs Computing kpt #: 215 total cpu time spent up to now is 56.3 secs Computing kpt #: 216 total cpu time spent up to now is 56.6 secs Computing kpt #: 217 total cpu time spent up to now is 56.8 secs Computing kpt #: 218 total cpu time spent up to now is 57.1 secs Computing kpt #: 219 total cpu time spent up to now is 57.3 secs Computing kpt #: 220 total cpu time spent up to now is 57.5 secs Computing kpt #: 221 total cpu time spent up to now is 57.8 secs Computing kpt #: 222 total cpu time spent up to now is 58.0 secs Computing kpt #: 223 total cpu time spent up to now is 58.3 secs Computing kpt #: 224 total cpu time spent up to now is 58.5 secs Computing kpt #: 225 total cpu time spent up to now is 58.7 secs Computing kpt #: 226 total cpu time spent up to now is 59.0 secs Computing kpt #: 227 total cpu time spent up to now is 59.2 secs Computing kpt #: 228 total cpu time spent up to now is 59.5 secs Computing kpt #: 229 total cpu time spent up to now is 59.7 secs Computing kpt #: 230 total cpu time spent up to now is 60.0 secs Computing kpt #: 231 total cpu time spent up to now is 60.3 secs Computing kpt #: 232 total cpu time spent up to now is 60.6 secs Computing kpt #: 233 total cpu time spent up to now is 61.0 secs Computing kpt #: 234 total cpu time spent up to now is 61.3 secs Computing kpt #: 235 total cpu time spent up to now is 61.6 secs Computing kpt #: 236 total cpu time spent up to now is 61.9 secs Computing kpt #: 237 total cpu time spent up to now is 62.2 secs Computing kpt #: 238 total cpu time spent up to now is 62.5 secs Computing kpt #: 239 total cpu time spent up to now is 62.8 secs Computing kpt #: 240 total cpu time spent up to now is 63.0 secs Computing kpt #: 241 total cpu time spent up to now is 63.3 secs Computing kpt #: 242 total cpu time spent up to now is 63.5 secs Computing kpt #: 243 total cpu time spent up to now is 63.7 secs Computing kpt #: 244 total cpu time spent up to now is 64.0 secs Computing kpt #: 245 total cpu time spent up to now is 64.2 secs Computing kpt #: 246 total cpu time spent up to now is 64.5 secs Computing kpt #: 247 total cpu time spent up to now is 64.7 secs Computing kpt #: 248 total cpu time spent up to now is 65.0 secs Computing kpt #: 249 total cpu time spent up to now is 65.2 secs Computing kpt #: 250 total cpu time spent up to now is 65.4 secs Computing kpt #: 251 total cpu time spent up to now is 65.7 secs Computing kpt #: 252 total cpu time spent up to now is 65.9 secs Computing kpt #: 253 total cpu time spent up to now is 66.1 secs Computing kpt #: 254 total cpu time spent up to now is 66.3 secs Computing kpt #: 255 total cpu time spent up to now is 66.6 secs Computing kpt #: 256 total cpu time spent up to now is 66.8 secs Computing kpt #: 257 total cpu time spent up to now is 67.0 secs Computing kpt #: 258 total cpu time spent up to now is 67.3 secs Computing kpt #: 259 total cpu time spent up to now is 67.5 secs Computing kpt #: 260 total cpu time spent up to now is 67.7 secs Computing kpt #: 261 total cpu time spent up to now is 68.0 secs Computing kpt #: 262 total cpu time spent up to now is 68.2 secs Computing kpt #: 263 total cpu time spent up to now is 68.4 secs Computing kpt #: 264 total cpu time spent up to now is 68.6 secs Computing kpt #: 265 total cpu time spent up to now is 68.9 secs Computing kpt #: 266 total cpu time spent up to now is 69.1 secs Computing kpt #: 267 total cpu time spent up to now is 69.3 secs Computing kpt #: 268 total cpu time spent up to now is 69.5 secs Computing kpt #: 269 total cpu time spent up to now is 69.8 secs Computing kpt #: 270 total cpu time spent up to now is 70.0 secs Computing kpt #: 271 total cpu time spent up to now is 70.2 secs Computing kpt #: 272 total cpu time spent up to now is 70.5 secs Computing kpt #: 273 total cpu time spent up to now is 70.7 secs Computing kpt #: 274 total cpu time spent up to now is 70.9 secs Computing kpt #: 275 total cpu time spent up to now is 71.2 secs Computing kpt #: 276 total cpu time spent up to now is 71.4 secs Computing kpt #: 277 total cpu time spent up to now is 71.6 secs Computing kpt #: 278 total cpu time spent up to now is 71.8 secs Computing kpt #: 279 total cpu time spent up to now is 72.1 secs Computing kpt #: 280 total cpu time spent up to now is 72.3 secs Computing kpt #: 281 total cpu time spent up to now is 72.5 secs Computing kpt #: 282 total cpu time spent up to now is 72.8 secs Computing kpt #: 283 total cpu time spent up to now is 73.0 secs Computing kpt #: 284 total cpu time spent up to now is 73.2 secs Computing kpt #: 285 total cpu time spent up to now is 73.5 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 78.2 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 78.9 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 79.8 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 80.7 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 82.0 secs Computing kpt #: 322 total cpu time spent up to now is 82.2 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 82.7 secs Computing kpt #: 325 total cpu time spent up to now is 82.9 secs Computing kpt #: 326 total cpu time spent up to now is 83.1 secs Computing kpt #: 327 total cpu time spent up to now is 83.4 secs Computing kpt #: 328 total cpu time spent up to now is 83.6 secs Computing kpt #: 329 total cpu time spent up to now is 83.9 secs Computing kpt #: 330 total cpu time spent up to now is 84.1 secs Computing kpt #: 331 total cpu time spent up to now is 84.4 secs Computing kpt #: 332 total cpu time spent up to now is 84.6 secs Computing kpt #: 333 total cpu time spent up to now is 84.9 secs Computing kpt #: 334 total cpu time spent up to now is 85.1 secs Computing kpt #: 335 total cpu time spent up to now is 85.4 secs Computing kpt #: 336 total cpu time spent up to now is 85.6 secs Computing kpt #: 337 total cpu time spent up to now is 85.8 secs Computing kpt #: 338 total cpu time spent up to now is 86.1 secs Computing kpt #: 339 total cpu time spent up to now is 86.3 secs Computing kpt #: 340 total cpu time spent up to now is 86.5 secs Computing kpt #: 341 total cpu time spent up to now is 86.8 secs Computing kpt #: 342 total cpu time spent up to now is 87.0 secs ethr = 4.55E-08, avg # of iterations = 15.9 total cpu time spent up to now is 87.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2297 PWs) bands (ev): -11.4460 -11.4460 -10.7055 -10.7055 -0.9960 -0.9960 1.1442 1.1442 1.1997 1.1997 2.2099 2.2099 2.3392 2.3392 2.3819 2.3819 4.3209 4.3209 4.3283 4.3283 4.4894 4.4894 5.4606 5.4606 5.4684 5.4684 8.1048 8.1048 10.0736 10.0736 k = 0.0096-0.0145-0.0089 ( 2301 PWs) bands (ev): -11.4455 -11.4455 -10.7053 -10.7053 -0.9950 -0.9950 1.1434 1.1434 1.1988 1.1988 2.2077 2.2077 2.3365 2.3365 2.3810 2.3810 4.3215 4.3215 4.3288 4.3288 4.4897 4.4897 5.4601 5.4601 5.4679 5.4679 8.1087 8.1087 10.0777 10.0777 k = 0.0192-0.0290-0.0178 ( 2320 PWs) bands (ev): -11.4439 -11.4439 -10.7047 -10.7047 -0.9923 -0.9923 1.1407 1.1407 1.1964 1.1964 2.2010 2.2010 2.3285 2.3285 2.3782 2.3782 4.3230 4.3230 4.3305 4.3305 4.4909 4.4909 5.4586 5.4586 5.4667 5.4667 8.1205 8.1205 10.0900 10.0900 k = 0.0288-0.0435-0.0266 ( 2324 PWs) bands (ev): -11.4412 -11.4412 -10.7038 -10.7038 -0.9876 -0.9876 1.1359 1.1359 1.1930 1.1930 2.1890 2.1890 2.3156 2.3156 2.3739 2.3739 4.3254 4.3254 4.3338 4.3338 4.4929 4.4929 5.4561 5.4561 5.4649 5.4649 8.1400 8.1400 10.1103 10.1103 k = 0.0385-0.0580-0.0355 ( 2328 PWs) bands (ev): -11.4375 -11.4375 -10.7026 -10.7026 -0.9811 -0.9811 1.1285 1.1285 1.1889 1.1889 2.1709 2.1709 2.2991 2.2991 2.3683 2.3683 4.3280 4.3280 4.3389 4.3389 4.4958 4.4958 5.4525 5.4525 5.4626 5.4626 8.1670 8.1670 10.1385 10.1385 k = 0.0481-0.0725-0.0444 ( 2334 PWs) bands (ev): -11.4327 -11.4327 -10.7010 -10.7010 -0.9728 -0.9728 1.1179 1.1179 1.1848 1.1848 2.1456 2.1456 2.2804 2.2804 2.3615 2.3615 4.3305 4.3305 4.3456 4.3456 4.4998 4.4998 5.4477 5.4477 5.4601 5.4601 8.2014 8.2014 10.1743 10.1743 k = 0.0577-0.0870-0.0533 ( 2335 PWs) bands (ev): -11.4268 -11.4268 -10.6990 -10.6990 -0.9627 -0.9627 1.1040 1.1040 1.1812 1.1812 2.1121 2.1121 2.2607 2.2607 2.3535 2.3535 4.3329 4.3329 4.3540 4.3540 4.5047 4.5047 5.4420 5.4420 5.4572 5.4572 8.2428 8.2428 10.2173 10.2173 k = 0.0673-0.1015-0.0621 ( 2335 PWs) bands (ev): -11.4200 -11.4200 -10.6967 -10.6967 -0.9508 -0.9508 1.0867 1.0867 1.1780 1.1780 2.0704 2.0704 2.2410 2.2410 2.3441 2.3441 4.3349 4.3349 4.3637 4.3637 4.5107 4.5107 5.4355 5.4355 5.4540 5.4540 8.2909 8.2909 10.2671 10.2671 k = 0.0769-0.1160-0.0710 ( 2333 PWs) bands (ev): -11.4121 -11.4121 -10.6941 -10.6941 -0.9371 -0.9371 1.0663 1.0663 1.1752 1.1752 2.0211 2.0211 2.2211 2.2211 2.3333 2.3333 4.3364 4.3364 4.3747 4.3747 4.5177 4.5177 5.4285 5.4285 5.4506 5.4506 8.3452 8.3452 10.3234 10.3234 k = 0.0865-0.1305-0.0799 ( 2334 PWs) bands (ev): -11.4032 -11.4032 -10.6911 -10.6911 -0.9216 -0.9216 1.0430 1.0430 1.1728 1.1728 1.9650 1.9650 2.2010 2.2010 2.3211 2.3211 4.3373 4.3373 4.3866 4.3866 4.5257 4.5257 5.4211 5.4211 5.4470 5.4470 8.4054 8.4054 10.3855 10.3855 k = 0.0962-0.1450-0.0888 ( 2328 PWs) bands (ev): -11.3933 -11.3933 -10.6879 -10.6879 -0.9045 -0.9045 1.0172 1.0172 1.1705 1.1705 1.9032 1.9032 2.1804 2.1804 2.3074 2.3074 4.3376 4.3376 4.3995 4.3995 4.5347 4.5347 5.4136 5.4136 5.4431 5.4431 8.4710 8.4710 10.4529 10.4529 k = 0.1058-0.1595-0.0977 ( 2330 PWs) bands (ev): -11.3825 -11.3825 -10.6844 -10.6844 -0.8857 -0.8857 0.9889 0.9889 1.1683 1.1683 1.8365 1.8365 2.1592 2.1592 2.2921 2.2921 4.3371 4.3371 4.4131 4.4131 4.5444 4.5444 5.4060 5.4060 5.4391 5.4391 8.5414 8.5414 10.5249 10.5249 k = 0.1154-0.1740-0.1065 ( 2329 PWs) bands (ev): -11.3707 -11.3707 -10.6806 -10.6806 -0.8652 -0.8652 0.9586 0.9586 1.1662 1.1662 1.7657 1.7657 2.1371 2.1371 2.2752 2.2752 4.3360 4.3360 4.4273 4.4273 4.5549 4.5549 5.3987 5.3987 5.4349 5.4349 8.6161 8.6161 10.6008 10.6008 k = 0.1250-0.1885-0.1154 ( 2326 PWs) bands (ev): -11.3581 -11.3581 -10.6766 -10.6766 -0.8432 -0.8432 0.9265 0.9265 1.1641 1.1641 1.6915 1.6915 2.1143 2.1143 2.2567 2.2567 4.3341 4.3341 4.4419 4.4419 4.5661 4.5661 5.3918 5.3918 5.4308 5.4308 8.6945 8.6945 10.6796 10.6796 k = 0.1346-0.2030-0.1243 ( 2324 PWs) bands (ev): -11.3446 -11.3446 -10.6723 -10.6723 -0.8196 -0.8196 0.8926 0.8926 1.1618 1.1618 1.6145 1.6145 2.0907 2.0907 2.2365 2.2365 4.3317 4.3317 4.4569 4.4569 4.5777 4.5777 5.3855 5.3855 5.4266 5.4266 8.7761 8.7761 10.7604 10.7604 k = 0.1442-0.2175-0.1332 ( 2327 PWs) bands (ev): -11.3302 -11.3302 -10.6678 -10.6678 -0.7946 -0.7946 0.8572 0.8572 1.1596 1.1596 1.5353 1.5353 2.0665 2.0665 2.2147 2.2147 4.3287 4.3287 4.4720 4.4720 4.5897 4.5897 5.3798 5.3798 5.4225 5.4225 8.8601 8.8601 10.8420 10.8420 k = 0.1538-0.2320-0.1421 ( 2323 PWs) bands (ev): -11.3150 -11.3150 -10.6632 -10.6632 -0.7682 -0.7682 0.8206 0.8206 1.1571 1.1571 1.4543 1.4543 2.0417 2.0417 2.1912 2.1912 4.3251 4.3251 4.4871 4.4871 4.6020 4.6020 5.3749 5.3749 5.4186 5.4186 8.9461 8.9461 10.9228 10.9228 k = 0.1635-0.2465-0.1509 ( 2319 PWs) bands (ev): -11.2990 -11.2990 -10.6583 -10.6583 -0.7405 -0.7405 0.7829 0.7829 1.1546 1.1546 1.3722 1.3722 2.0165 2.0165 2.1661 2.1661 4.3211 4.3211 4.5022 4.5022 4.6144 4.6144 5.3709 5.3709 5.4148 5.4148 9.0333 9.0333 11.0011 11.0011 k = 0.1731-0.2610-0.1598 ( 2321 PWs) bands (ev): -11.2823 -11.2823 -10.6534 -10.6534 -0.7115 -0.7115 0.7441 0.7441 1.1518 1.1518 1.2894 1.2894 1.9908 1.9908 2.1394 2.1394 4.3166 4.3166 4.5171 4.5171 4.6270 4.6270 5.3679 5.3679 5.4113 5.4113 9.1211 9.1211 11.0746 11.0746 k = 0.1827-0.2755-0.1687 ( 2321 PWs) bands (ev): -11.2650 -11.2650 -10.6483 -10.6483 -0.6814 -0.6814 0.7045 0.7045 1.1481 1.1481 1.2070 1.2070 1.9649 1.9649 2.1113 2.1113 4.3118 4.3118 4.5317 4.5317 4.6395 4.6395 5.3658 5.3658 5.4080 5.4080 9.2089 9.2089 11.1407 11.1407 k = 0.1923-0.2900-0.1776 ( 2325 PWs) bands (ev): -11.2469 -11.2469 -10.6431 -10.6431 -0.6504 -0.6504 0.6642 0.6642 1.1187 1.1187 1.1502 1.1502 1.9387 1.9387 2.0819 2.0819 4.3066 4.3066 4.5460 4.5460 4.6520 4.6520 5.3647 5.3647 5.4051 5.4051 9.2959 9.2959 11.1964 11.1964 k = 0.2019-0.3045-0.1864 ( 2325 PWs) bands (ev): -11.2283 -11.2283 -10.6379 -10.6379 -0.6184 -0.6184 0.6233 0.6233 1.0383 1.0383 1.1448 1.1448 1.9125 1.9125 2.0512 2.0512 4.3012 4.3012 4.5598 4.5598 4.6645 4.6645 5.3646 5.3646 5.4026 5.4026 9.3814 9.3814 11.2392 11.2392 k = 0.2115-0.3190-0.1953 ( 2311 PWs) bands (ev): -11.2091 -11.2091 -10.6327 -10.6327 -0.5857 -0.5857 0.5821 0.5821 0.9567 0.9567 1.1414 1.1414 1.8862 1.8862 2.0195 2.0195 4.2956 4.2956 4.5732 4.5732 4.6767 4.6767 5.3655 5.3655 5.4006 5.4006 9.4648 9.4648 11.2672 11.2672 k = 0.2212-0.3335-0.2042 ( 2306 PWs) bands (ev): -11.1893 -11.1893 -10.6274 -10.6274 -0.5525 -0.5525 0.5404 0.5404 0.8762 0.8762 1.1380 1.1380 1.8600 1.8600 1.9868 1.9868 4.2897 4.2897 4.5860 4.5860 4.6887 4.6887 5.3674 5.3674 5.3989 5.3989 9.5453 9.5453 11.2807 11.2807 k = 0.2308-0.3480-0.2131 ( 2303 PWs) bands (ev): -11.1692 -11.1692 -10.6222 -10.6222 -0.5190 -0.5190 0.4985 0.4985 0.7975 0.7975 1.1345 1.1345 1.8338 1.8338 1.9533 1.9533 4.2837 4.2837 4.5982 4.5982 4.7003 4.7003 5.3702 5.3702 5.3978 5.3978 9.6222 9.6222 11.2814 11.2814 k = 0.2404-0.3625-0.2220 ( 2302 PWs) bands (ev): -11.1486 -11.1486 -10.6171 -10.6171 -0.4856 -0.4856 0.4564 0.4564 0.7210 0.7210 1.1309 1.1309 1.8077 1.8077 1.9193 1.9193 4.2775 4.2775 4.6097 4.6097 4.7116 4.7116 5.3738 5.3738 5.3971 5.3971 9.6947 9.6947 11.2722 11.2722 k = 0.2500-0.3770-0.2308 ( 2305 PWs) bands (ev): -11.1276 -11.1276 -10.6121 -10.6121 -0.4526 -0.4526 0.4143 0.4143 0.6474 0.6474 1.1272 1.1272 1.7816 1.7816 1.8850 1.8850 4.2713 4.2713 4.6205 4.6205 4.7224 4.7224 5.3781 5.3781 5.3969 5.3969 9.7621 9.7621 11.2563 11.2563 k = 0.2596-0.3915-0.2397 ( 2302 PWs) bands (ev): -11.1064 -11.1064 -10.6073 -10.6073 -0.4206 -0.4206 0.3722 0.3722 0.5774 0.5774 1.1234 1.1234 1.7555 1.7555 1.8506 1.8506 4.2650 4.2650 4.6306 4.6306 4.7328 4.7328 5.3832 5.3832 5.3973 5.3973 9.8238 9.8238 11.2366 11.2366 k = 0.2692-0.4059-0.2486 ( 2300 PWs) bands (ev): -11.0849 -11.0849 -10.6026 -10.6026 -0.3902 -0.3902 0.3305 0.3305 0.5115 0.5115 1.1194 1.1194 1.7290 1.7290 1.8166 1.8166 4.2586 4.2586 4.6400 4.6400 4.7426 4.7426 5.3888 5.3888 5.3983 5.3983 9.8792 9.8792 11.2152 11.2152 k = 0.2788-0.4204-0.2575 ( 2294 PWs) bands (ev): -11.0632 -11.0632 -10.5982 -10.5982 -0.3624 -0.3624 0.2894 0.2894 0.4507 0.4507 1.1154 1.1154 1.7020 1.7020 1.7835 1.7835 4.2524 4.2524 4.6487 4.6487 4.7520 4.7520 5.3943 5.3943 5.4006 5.4006 9.9279 9.9279 11.1939 11.1939 k = 0.2885-0.4349-0.2663 ( 2297 PWs) bands (ev): -11.0414 -11.0414 -10.5940 -10.5940 -0.3385 -0.3385 0.2498 0.2498 0.3956 0.3956 1.1112 1.1112 1.6740 1.6740 1.7518 1.7518 4.2461 4.2461 4.6566 4.6566 4.7606 4.7606 5.3980 5.3980 5.4055 5.4055 9.9695 9.9695 11.1737 11.1737 k = 0.2981-0.4494-0.2752 ( 2292 PWs) bands (ev): -11.0196 -11.0196 -10.5901 -10.5901 -0.3201 -0.3201 0.2128 0.2128 0.3470 0.3470 1.1069 1.1069 1.6445 1.6445 1.7222 1.7222 4.2399 4.2399 4.6638 4.6638 4.7686 4.7686 5.4007 5.4007 5.4125 5.4125 10.0039 10.0039 11.1555 11.1555 k = 0.3077-0.4639-0.2841 ( 2289 PWs) bands (ev): -10.9977 -10.9977 -10.5866 -10.5866 -0.3092 -0.3092 0.1794 0.1794 0.3057 0.3057 1.1026 1.1026 1.6133 1.6133 1.6950 1.6950 4.2338 4.2338 4.6704 4.6704 4.7759 4.7759 5.4031 5.4031 5.4206 5.4206 10.0313 10.0313 11.1395 11.1395 k = 0.3173-0.4784-0.2930 ( 2289 PWs) bands (ev): -10.9759 -10.9759 -10.5834 -10.5834 -0.3074 -0.3074 0.1502 0.1502 0.2734 0.2734 1.0982 1.0982 1.5805 1.5805 1.6703 1.6703 4.2278 4.2278 4.6762 4.6762 4.7825 4.7825 5.4056 5.4056 5.4291 5.4291 10.0519 10.0519 11.1257 11.1257 k = 0.3269-0.4929-0.3019 ( 2292 PWs) bands (ev): -10.9542 -10.9542 -10.5807 -10.5807 -0.3158 -0.3158 0.1239 0.1239 0.2523 0.2523 1.0937 1.0937 1.5463 1.5463 1.6479 1.6479 4.2219 4.2219 4.6814 4.6814 4.7883 4.7883 5.4083 5.4083 5.4380 5.4380 10.0665 10.0665 11.1139 11.1139 k = 0.3365-0.5074-0.3107 ( 2292 PWs) bands (ev): -10.9326 -10.9326 -10.5784 -10.5784 -0.3338 -0.3338 0.0983 0.0983 0.2441 0.2441 1.0893 1.0893 1.5111 1.5111 1.6275 1.6275 4.2163 4.2163 4.6860 4.6860 4.7934 4.7934 5.4112 5.4112 5.4473 5.4473 10.0755 10.0755 11.1037 11.1037 k = 0.3462-0.5219-0.3196 ( 2292 PWs) bands (ev): -10.9113 -10.9113 -10.5767 -10.5767 -0.3596 -0.3596 0.0722 0.0722 0.2487 0.2487 1.0848 1.0848 1.4753 1.4753 1.6089 1.6089 4.2108 4.2108 4.6901 4.6901 4.7978 4.7978 5.4142 5.4142 5.4567 5.4567 10.0799 10.0799 11.0946 11.0946 k = 0.3558-0.5364-0.3285 ( 2287 PWs) bands (ev): -10.8903 -10.8903 -10.5754 -10.5754 -0.3909 -0.3909 0.0455 0.0455 0.2637 0.2637 1.0804 1.0804 1.4392 1.4392 1.5918 1.5918 4.2055 4.2055 4.6937 4.6937 4.8016 4.8016 5.4173 5.4173 5.4662 5.4662 10.0805 10.0805 11.0863 11.0863 k = 0.3654-0.5509-0.3374 ( 2287 PWs) bands (ev): -10.8696 -10.8696 -10.5748 -10.5748 -0.4256 -0.4256 0.0190 0.0190 0.2863 0.2863 1.0760 1.0760 1.4030 1.4030 1.5762 1.5762 4.2005 4.2005 4.6967 4.6967 4.8047 4.8047 5.4204 5.4204 5.4758 5.4758 10.0781 10.0781 11.0784 11.0784 k = 0.3750-0.5654-0.3462 ( 2291 PWs) bands (ev): -10.8494 -10.8494 -10.5747 -10.5747 -0.4617 -0.4617 -0.0068 -0.0068 0.3142 0.3142 1.0718 1.0718 1.3667 1.3667 1.5618 1.5618 4.1957 4.1957 4.6993 4.6993 4.8071 4.8071 5.4235 5.4235 5.4852 5.4852 10.0734 10.0734 11.0705 11.0705 k = 0.3846-0.5799-0.3551 ( 2301 PWs) bands (ev): -10.8296 -10.8296 -10.5753 -10.5753 -0.4980 -0.4980 -0.0314 -0.0314 0.3455 0.3455 1.0676 1.0676 1.3306 1.3306 1.5487 1.5487 4.1911 4.1911 4.7015 4.7015 4.8089 4.8089 5.4265 5.4265 5.4944 5.4944 10.0670 10.0670 11.0624 11.0624 k = 0.3942-0.5944-0.3640 ( 2301 PWs) bands (ev): -10.8103 -10.8103 -10.5766 -10.5766 -0.5334 -0.5334 -0.0545 -0.0545 0.3792 0.3792 1.0637 1.0637 1.2948 1.2948 1.5367 1.5367 4.1869 4.1869 4.7034 4.7034 4.8103 4.8103 5.4294 5.4294 5.5034 5.5034 10.0597 10.0597 11.0542 11.0542 k = 0.4038-0.6089-0.3729 ( 2301 PWs) bands (ev): -10.7916 -10.7916 -10.5786 -10.5786 -0.5671 -0.5671 -0.0760 -0.0760 0.4143 0.4143 1.0599 1.0599 1.2593 1.2593 1.5260 1.5260 4.1829 4.1829 4.7049 4.7049 4.8113 4.8113 5.4323 5.4323 5.5121 5.5121 10.0518 10.0518 11.0458 11.0458 k = 0.4135-0.6234-0.3818 ( 2303 PWs) bands (ev): -10.7734 -10.7734 -10.5813 -10.5813 -0.5987 -0.5987 -0.0957 -0.0957 0.4501 0.4501 1.0563 1.0563 1.2243 1.2243 1.5163 1.5163 4.1793 4.1793 4.7062 4.7062 4.8118 4.8118 5.4349 5.4349 5.5202 5.5202 10.0438 10.0438 11.0373 11.0373 k = 0.4231-0.6379-0.3906 ( 2296 PWs) bands (ev): -10.7560 -10.7560 -10.5848 -10.5848 -0.6278 -0.6278 -0.1135 -0.1135 0.4860 0.4860 1.0530 1.0530 1.1899 1.1899 1.5077 1.5077 4.1761 4.1761 4.7073 4.7073 4.8122 4.8122 5.4374 5.4374 5.5278 5.5278 10.0359 10.0359 11.0288 11.0288 k = 0.4327-0.6524-0.3995 ( 2302 PWs) bands (ev): -10.7392 -10.7392 -10.5891 -10.5891 -0.6539 -0.6539 -0.1293 -0.1293 0.5216 0.5216 1.0499 1.0499 1.1564 1.1564 1.5002 1.5002 4.1732 4.1732 4.7081 4.7081 4.8122 4.8122 5.4395 5.4395 5.5347 5.5347 10.0285 10.0285 11.0207 11.0207 k = 0.4423-0.6669-0.4084 ( 2302 PWs) bands (ev): -10.7232 -10.7232 -10.5941 -10.5941 -0.6770 -0.6770 -0.1432 -0.1432 0.5561 0.5561 1.0471 1.0471 1.1241 1.1241 1.4937 1.4937 4.1707 4.1707 4.7087 4.7087 4.8121 4.8121 5.4415 5.4415 5.5409 5.5409 10.0218 10.0218 11.0130 11.0130 k = 0.4519-0.6814-0.4173 ( 2301 PWs) bands (ev): -10.7079 -10.7079 -10.6000 -10.6000 -0.6968 -0.6968 -0.1550 -0.1550 0.5892 0.5892 1.0443 1.0443 1.0935 1.0935 1.4882 1.4882 4.1685 4.1685 4.7092 4.7092 4.8119 4.8119 5.4432 5.4432 5.5463 5.5463 10.0158 10.0158 11.0060 11.0060 k = 0.4615-0.6959-0.4262 ( 2307 PWs) bands (ev): -10.6935 -10.6935 -10.6068 -10.6068 -0.7132 -0.7132 -0.1647 -0.1647 0.6197 0.6197 1.0410 1.0410 1.0662 1.0662 1.4838 1.4838 4.1667 4.1667 4.7094 4.7094 4.8117 4.8117 5.4446 5.4446 5.5508 5.5508 10.0108 10.0108 10.9999 10.9999 k = 0.4712-0.7104-0.4350 ( 2303 PWs) bands (ev): -10.6799 -10.6799 -10.6143 -10.6143 -0.7260 -0.7260 -0.1723 -0.1723 0.6467 0.6467 1.0322 1.0322 1.0482 1.0482 1.4803 1.4803 4.1653 4.1653 4.7097 4.7097 4.8115 4.8115 5.4458 5.4458 5.5544 5.5544 10.0069 10.0069 10.9950 10.9950 k = 0.4808-0.7249-0.4439 ( 2307 PWs) bands (ev): -10.6673 -10.6673 -10.6225 -10.6225 -0.7352 -0.7352 -0.1777 -0.1777 0.6683 0.6683 1.0154 1.0154 1.0435 1.0435 1.4779 1.4779 4.1643 4.1643 4.7098 4.7098 4.8113 4.8113 5.4466 5.4466 5.5569 5.5569 10.0040 10.0040 10.9914 10.9914 k = 0.4904-0.7394-0.4528 ( 2302 PWs) bands (ev): -10.6561 -10.6561 -10.6311 -10.6311 -0.7408 -0.7408 -0.1810 -0.1810 0.6827 0.6827 1.0025 1.0025 1.0421 1.0421 1.4764 1.4764 4.1637 4.1637 4.7099 4.7099 4.8112 4.8112 5.4471 5.4471 5.5585 5.5585 10.0023 10.0023 10.9891 10.9891 k = 0.5000-0.7539-0.4617 ( 2300 PWs) bands (ev): -10.6496 -10.6496 -10.6367 -10.6367 -0.7426 -0.7426 -0.1821 -0.1821 0.6877 0.6877 0.9979 0.9979 1.0417 1.0417 1.4759 1.4759 4.1635 4.1635 4.7100 4.7100 4.8111 4.8111 5.4473 5.4473 5.5591 5.5591 10.0017 10.0017 10.9884 10.9884 k = 0.5000-0.7539-0.4617 ( 2300 PWs) bands (ev): -10.6496 -10.6496 -10.6367 -10.6367 -0.7426 -0.7426 -0.1821 -0.1821 0.6877 0.6877 0.9979 0.9979 1.0417 1.0417 1.4759 1.4759 4.1635 4.1635 4.7100 4.7100 4.8111 4.8111 5.4473 5.4473 5.5591 5.5591 10.0017 10.0017 10.9884 10.9884 k = 0.5000-0.7436-0.4785 ( 2306 PWs) bands (ev): -10.6495 -10.6495 -10.6366 -10.6366 -0.7418 -0.7418 -0.1817 -0.1817 0.6876 0.6876 0.9950 0.9950 1.0434 1.0434 1.4730 1.4730 4.1650 4.1650 4.7100 4.7100 4.8109 4.8109 5.4464 5.4464 5.5590 5.5590 10.0038 10.0038 10.9933 10.9933 k = 0.5000-0.7333-0.4952 ( 2306 PWs) bands (ev): -10.6489 -10.6489 -10.6362 -10.6362 -0.7392 -0.7392 -0.1807 -0.1807 0.6874 0.6874 0.9873 0.9873 1.0476 1.0476 1.4643 1.4643 4.1694 4.1694 4.7101 4.7101 4.8105 4.8105 5.4442 5.4442 5.5590 5.5590 10.0100 10.0100 11.0080 11.0080 k = 0.5000-0.7231-0.5120 ( 2308 PWs) bands (ev): -10.6481 -10.6481 -10.6356 -10.6356 -0.7348 -0.7348 -0.1789 -0.1789 0.6870 0.6870 0.9763 0.9763 1.0528 1.0528 1.4501 1.4501 4.1766 4.1766 4.7101 4.7101 4.8097 4.8097 5.4405 5.4405 5.5591 5.5591 10.0202 10.0202 11.0324 11.0324 k = 0.5000-0.7128-0.5288 ( 2308 PWs) bands (ev): -10.6469 -10.6469 -10.6347 -10.6347 -0.7288 -0.7288 -0.1765 -0.1765 0.6862 0.6862 0.9629 0.9629 1.0582 1.0582 1.4308 1.4308 4.1865 4.1865 4.7103 4.7103 4.8086 4.8086 5.4354 5.4354 5.5591 5.5591 10.0342 10.0342 11.0661 11.0661 k = 0.5000-0.7025-0.5456 ( 2300 PWs) bands (ev): -10.6454 -10.6454 -10.6336 -10.6336 -0.7211 -0.7211 -0.1733 -0.1733 0.6849 0.6849 0.9476 0.9476 1.0633 1.0633 1.4068 1.4068 4.1988 4.1988 4.7104 4.7104 4.8073 4.8073 5.4293 5.4293 5.5592 5.5592 10.0517 10.0517 11.1089 11.1089 k = 0.5000-0.6922-0.5624 ( 2298 PWs) bands (ev): -10.6435 -10.6435 -10.6323 -10.6323 -0.7116 -0.7116 -0.1696 -0.1696 0.6829 0.6829 0.9305 0.9305 1.0682 1.0682 1.3788 1.3788 4.2131 4.2131 4.7105 4.7105 4.8057 4.8057 5.4221 5.4221 5.5592 5.5592 10.0724 10.0724 11.1601 11.1601 k = 0.5000-0.6819-0.5792 ( 2298 PWs) bands (ev): -10.6414 -10.6414 -10.6307 -10.6307 -0.7006 -0.7006 -0.1652 -0.1652 0.6798 0.6798 0.9117 0.9117 1.0727 1.0727 1.3476 1.3476 4.2293 4.2293 4.7106 4.7106 4.8039 4.8039 5.4142 5.4142 5.5591 5.5591 10.0959 10.0959 11.2193 11.2193 k = 0.5000-0.6717-0.5960 ( 2296 PWs) bands (ev): -10.6390 -10.6390 -10.6289 -10.6289 -0.6879 -0.6879 -0.1603 -0.1603 0.6752 0.6752 0.8913 0.8913 1.0770 1.0770 1.3141 1.3141 4.2471 4.2471 4.7105 4.7105 4.8018 4.8018 5.4056 5.4056 5.5590 5.5590 10.1216 10.1216 11.2856 11.2856 k = 0.5000-0.6614-0.6127 ( 2298 PWs) bands (ev): -10.6363 -10.6363 -10.6270 -10.6270 -0.6737 -0.6737 -0.1549 -0.1549 0.6685 0.6685 0.8696 0.8696 1.0810 1.0810 1.2794 1.2794 4.2659 4.2659 4.7104 4.7104 4.7995 4.7995 5.3968 5.3968 5.5587 5.5587 10.1490 10.1490 11.3579 11.3579 k = 0.5000-0.6511-0.6295 ( 2298 PWs) bands (ev): -10.6334 -10.6334 -10.6248 -10.6248 -0.6579 -0.6579 -0.1490 -0.1490 0.6592 0.6592 0.8464 0.8464 1.0849 1.0849 1.2445 1.2445 4.2856 4.2856 4.7100 4.7100 4.7971 4.7971 5.3879 5.3879 5.5584 5.5584 10.1775 10.1775 11.4352 11.4352 k = 0.5000-0.6408-0.6463 ( 2294 PWs) bands (ev): -10.6303 -10.6303 -10.6226 -10.6226 -0.6407 -0.6407 -0.1427 -0.1427 0.6466 0.6466 0.8221 0.8221 1.0887 1.0887 1.2108 1.2108 4.3060 4.3060 4.7095 4.7095 4.7945 4.7945 5.3792 5.3792 5.5578 5.5578 10.2065 10.2065 11.5155 11.5155 k = 0.5000-0.6305-0.6631 ( 2302 PWs) bands (ev): -10.6270 -10.6270 -10.6201 -10.6201 -0.6222 -0.6222 -0.1361 -0.1361 0.6299 0.6299 0.7968 0.7968 1.0923 1.0923 1.1796 1.1796 4.3265 4.3265 4.7086 4.7086 4.7919 4.7919 5.3707 5.3707 5.5571 5.5571 10.2353 10.2353 11.5966 11.5966 k = 0.5000-0.6203-0.6799 ( 2298 PWs) bands (ev): -10.6236 -10.6236 -10.6176 -10.6176 -0.6023 -0.6023 -0.1294 -0.1294 0.6085 0.6085 0.7706 0.7706 1.0957 1.0957 1.1520 1.1520 4.3472 4.3472 4.7075 4.7075 4.7892 4.7892 5.3630 5.3630 5.5561 5.5561 10.2632 10.2632 11.6752 11.6752 k = 0.5000-0.6100-0.6967 ( 2298 PWs) bands (ev): -10.6201 -10.6201 -10.6149 -10.6149 -0.5812 -0.5812 -0.1225 -0.1225 0.5820 0.5820 0.7440 0.7440 1.0983 1.0983 1.1297 1.1297 4.3676 4.3676 4.7060 4.7060 4.7865 4.7865 5.3561 5.3561 5.5549 5.5549 10.2897 10.2897 11.7469 11.7469 k = 0.5000-0.5997-0.7135 ( 2304 PWs) bands (ev): -10.6165 -10.6165 -10.6122 -10.6122 -0.5590 -0.5590 -0.1158 -0.1158 0.5503 0.5503 0.7171 0.7171 1.0969 1.0969 1.1164 1.1164 4.3876 4.3876 4.7041 4.7041 4.7838 4.7838 5.3501 5.3501 5.5534 5.5534 10.3140 10.3140 11.8067 11.8067 k = 0.5000-0.5894-0.7303 ( 2306 PWs) bands (ev): -10.6129 -10.6129 -10.6094 -10.6094 -0.5360 -0.5360 -0.1092 -0.1092 0.5140 0.5140 0.6902 0.6902 1.0886 1.0886 1.1150 1.1150 4.4070 4.4070 4.7019 4.7019 4.7811 4.7811 5.3453 5.3453 5.5517 5.5517 10.3357 10.3357 11.8501 11.8501 k = 0.5000-0.5792-0.7470 ( 2306 PWs) bands (ev): -10.6093 -10.6093 -10.6066 -10.6066 -0.5122 -0.5122 -0.1030 -0.1030 0.4737 0.4737 0.6635 0.6635 1.0804 1.0804 1.1185 1.1185 4.4256 4.4256 4.6992 4.6992 4.7784 4.7784 5.3417 5.3417 5.5496 5.5496 10.3543 10.3543 11.8754 11.8754 k = 0.5000-0.5689-0.7638 ( 2308 PWs) bands (ev): -10.6057 -10.6057 -10.6038 -10.6038 -0.4879 -0.4879 -0.0974 -0.0974 0.4306 0.4306 0.6375 0.6375 1.0752 1.0752 1.1234 1.1234 4.4432 4.4432 4.6963 4.6963 4.7758 4.7758 5.3395 5.3395 5.5473 5.5473 10.3692 10.3692 11.8843 11.8843 k = 0.5000-0.5586-0.7806 ( 2306 PWs) bands (ev): -10.6023 -10.6023 -10.6010 -10.6010 -0.4635 -0.4635 -0.0926 -0.0926 0.3857 0.3857 0.6125 0.6125 1.0732 1.0732 1.1290 1.1290 4.4597 4.4597 4.6932 4.6932 4.7732 4.7732 5.3386 5.3386 5.5447 5.5447 10.3804 10.3804 11.8799 11.8799 k = 0.5000-0.5483-0.7974 ( 2304 PWs) bands (ev): -10.5992 -10.5992 -10.5981 -10.5981 -0.4393 -0.4393 -0.0888 -0.0888 0.3404 0.3404 0.5888 0.5888 1.0740 1.0740 1.1352 1.1352 4.4749 4.4749 4.6899 4.6899 4.7707 4.7707 5.3391 5.3391 5.5417 5.5417 10.3874 10.3874 11.8656 11.8656 k = 0.5000-0.5380-0.8142 ( 2310 PWs) bands (ev): -10.5964 -10.5964 -10.5951 -10.5951 -0.4159 -0.4159 -0.0864 -0.0864 0.2959 0.2959 0.5670 0.5670 1.0769 1.0769 1.1421 1.1421 4.4885 4.4885 4.6865 4.6865 4.7681 4.7681 5.3410 5.3410 5.5385 5.5385 10.3903 10.3903 11.8442 11.8442 k = 0.5000-0.5278-0.8310 ( 2306 PWs) bands (ev): -10.5938 -10.5938 -10.5923 -10.5923 -0.3941 -0.3941 -0.0856 -0.0856 0.2536 0.2536 0.5473 0.5473 1.0817 1.0817 1.1496 1.1496 4.5005 4.5005 4.6833 4.6833 4.7656 4.7656 5.3443 5.3443 5.5349 5.5349 10.3892 10.3892 11.8177 11.8177 k = 0.5000-0.5175-0.8478 ( 2308 PWs) bands (ev): -10.5915 -10.5915 -10.5896 -10.5896 -0.3747 -0.3747 -0.0866 -0.0866 0.2149 0.2149 0.5302 0.5302 1.0879 1.0879 1.1576 1.1576 4.5107 4.5107 4.6803 4.6803 4.7631 4.7631 5.3488 5.3488 5.5311 5.5311 10.3840 10.3840 11.7874 11.7874 k = 0.5000-0.5072-0.8645 ( 2314 PWs) bands (ev): -10.5894 -10.5894 -10.5873 -10.5873 -0.3591 -0.3591 -0.0896 -0.0896 0.1815 0.1815 0.5160 0.5160 1.0951 1.0951 1.1664 1.1664 4.5189 4.5189 4.6775 4.6775 4.7608 4.7608 5.3545 5.3545 5.5269 5.5269 10.3752 10.3752 11.7545 11.7545 k = 0.5000-0.4969-0.8813 ( 2310 PWs) bands (ev): -10.5874 -10.5874 -10.5853 -10.5853 -0.3486 -0.3486 -0.0946 -0.0946 0.1552 0.1552 0.5051 0.5051 1.1031 1.1031 1.1758 1.1758 4.5251 4.5251 4.6752 4.6752 4.7586 4.7586 5.3613 5.3613 5.5226 5.5226 10.3629 10.3629 11.7199 11.7199 k = 0.5000-0.4866-0.8981 ( 2310 PWs) bands (ev): -10.5858 -10.5858 -10.5837 -10.5837 -0.3445 -0.3445 -0.1018 -0.1018 0.1375 0.1375 0.4975 0.4975 1.1117 1.1117 1.1859 1.1859 4.5293 4.5293 4.6732 4.6732 4.7567 4.7567 5.3690 5.3690 5.5181 5.5181 10.3477 10.3477 11.6844 11.6844 k = 0.5000-0.4764-0.9149 ( 2310 PWs) bands (ev): -10.5844 -10.5844 -10.5825 -10.5825 -0.3476 -0.3476 -0.1108 -0.1108 0.1295 0.1295 0.4934 0.4934 1.1205 1.1205 1.1966 1.1966 4.5315 4.5315 4.6714 4.6714 4.7551 4.7551 5.3775 5.3775 5.5133 5.5133 10.3298 10.3298 11.6485 11.6485 k = 0.5000-0.4661-0.9317 ( 2312 PWs) bands (ev): -10.5834 -10.5834 -10.5818 -10.5818 -0.3578 -0.3578 -0.1216 -0.1216 0.1311 0.1311 0.4927 0.4927 1.1295 1.1295 1.2081 1.2081 4.5319 4.5319 4.6696 4.6696 4.7539 4.7539 5.3866 5.3866 5.5084 5.5084 10.3098 10.3098 11.6128 11.6128 k = 0.5000-0.4558-0.9485 ( 2312 PWs) bands (ev): -10.5828 -10.5828 -10.5815 -10.5815 -0.3741 -0.3741 -0.1339 -0.1339 0.1416 0.1416 0.4953 0.4953 1.1385 1.1385 1.2203 1.2203 4.5307 4.5307 4.6677 4.6677 4.7531 4.7531 5.3962 5.3962 5.5034 5.5034 10.2881 10.2881 11.5779 11.5779 k = 0.5000-0.4455-0.9653 ( 2312 PWs) bands (ev): -10.5829 -10.5829 -10.5814 -10.5814 -0.3948 -0.3948 -0.1473 -0.1473 0.1596 0.1596 0.5010 0.5010 1.1473 1.1473 1.2331 1.2331 4.5282 4.5282 4.6655 4.6655 4.7528 4.7528 5.4060 5.4060 5.4983 5.4983 10.2653 10.2653 11.5441 11.5441 k = 0.5000-0.4352-0.9821 ( 2310 PWs) bands (ev): -10.5837 -10.5837 -10.5815 -10.5815 -0.4183 -0.4183 -0.1615 -0.1615 0.1834 0.1834 0.5095 0.5095 1.1557 1.1557 1.2466 1.2466 4.5246 4.5246 4.6627 4.6627 4.7530 4.7530 5.4159 5.4159 5.4932 5.4932 10.2417 10.2417 11.5119 11.5119 k = 0.5000-0.4250-0.9988 ( 2310 PWs) bands (ev): -10.5854 -10.5854 -10.5820 -10.5820 -0.4430 -0.4430 -0.1761 -0.1761 0.2116 0.2116 0.5205 0.5205 1.1637 1.1637 1.2608 1.2608 4.5201 4.5201 4.6594 4.6594 4.7535 4.7535 5.4257 5.4257 5.4881 5.4881 10.2178 10.2178 11.4818 11.4818 k = 0.5000-0.4147-1.0156 ( 2310 PWs) bands (ev): -10.5877 -10.5877 -10.5827 -10.5827 -0.4679 -0.4679 -0.1909 -0.1909 0.2432 0.2432 0.5339 0.5339 1.1711 1.1711 1.2756 1.2756 4.5151 4.5151 4.6556 4.6556 4.7543 4.7543 5.4351 5.4351 5.4830 5.4830 10.1940 10.1940 11.4539 11.4539 k = 0.8125-0.3205-0.8310 ( 2310 PWs) bands (ev): -10.5877 -10.5877 -10.5827 -10.5827 -0.4679 -0.4679 -0.1909 -0.1909 0.2432 0.2432 0.5339 0.5339 1.1711 1.1711 1.2756 1.2756 4.5151 4.5151 4.6556 4.6556 4.7543 4.7543 5.4351 5.4351 5.4830 5.4830 10.1940 10.1940 11.4539 11.4539 k = 0.8068-0.3119-0.8142 ( 2306 PWs) bands (ev): -10.5908 -10.5908 -10.5839 -10.5839 -0.4919 -0.4919 -0.2053 -0.2053 0.2773 0.2773 0.5493 0.5493 1.1778 1.1778 1.2910 1.2910 4.5096 4.5096 4.6512 4.6512 4.7553 4.7553 5.4440 5.4440 5.4780 5.4780 10.1706 10.1706 11.4287 11.4287 k = 0.8011-0.3033-0.7974 ( 2308 PWs) bands (ev): -10.5947 -10.5947 -10.5856 -10.5856 -0.5145 -0.5145 -0.2192 -0.2192 0.3132 0.3132 0.5667 0.5667 1.1838 1.1838 1.3070 1.3070 4.5037 4.5037 4.6462 4.6462 4.7564 4.7564 5.4520 5.4520 5.4735 5.4735 10.1481 10.1481 11.4065 11.4065 k = 0.7955-0.2948-0.7807 ( 2310 PWs) bands (ev): -10.5993 -10.5993 -10.5877 -10.5877 -0.5352 -0.5352 -0.2323 -0.2323 0.3504 0.3504 0.5857 0.5857 1.1890 1.1890 1.3235 1.3235 4.4977 4.4977 4.6408 4.6408 4.7576 4.7576 5.4578 5.4578 5.4703 5.4703 10.1265 10.1265 11.3875 11.3875 k = 0.7898-0.2862-0.7639 ( 2306 PWs) bands (ev): -10.6046 -10.6046 -10.5903 -10.5903 -0.5535 -0.5535 -0.2442 -0.2442 0.3884 0.3884 0.6063 0.6063 1.1932 1.1932 1.3405 1.3405 4.4916 4.4916 4.6350 4.6350 4.7588 4.7588 5.4586 5.4586 5.4716 5.4716 10.1064 10.1064 11.3720 11.3720 k = 0.7841-0.2776-0.7471 ( 2306 PWs) bands (ev): -10.6108 -10.6108 -10.5933 -10.5933 -0.5693 -0.5693 -0.2549 -0.2549 0.4271 0.4271 0.6283 0.6283 1.1965 1.1965 1.3579 1.3579 4.4854 4.4854 4.6288 4.6288 4.7599 4.7599 5.4553 5.4553 5.4759 5.4759 10.0877 10.0877 11.3602 11.3602 k = 0.7784-0.2691-0.7303 ( 2308 PWs) bands (ev): -10.6177 -10.6177 -10.5969 -10.5969 -0.5823 -0.5823 -0.2641 -0.2641 0.4661 0.4661 0.6517 0.6517 1.1989 1.1989 1.3757 1.3757 4.4793 4.4793 4.6224 4.6224 4.7609 4.7609 5.4511 5.4511 5.4801 5.4801 10.0707 10.0707 11.3523 11.3523 k = 0.7727-0.2605-0.7135 ( 2308 PWs) bands (ev): -10.6255 -10.6255 -10.6010 -10.6010 -0.5923 -0.5923 -0.2716 -0.2716 0.5051 0.5051 0.6762 0.6762 1.2002 1.2002 1.3938 1.3938 4.4732 4.4732 4.6158 4.6158 4.7620 4.7620 5.4467 5.4467 5.4833 5.4833 10.0556 10.0556 11.3484 11.3484 k = 0.7671-0.2519-0.6967 ( 2306 PWs) bands (ev): -10.6340 -10.6340 -10.6055 -10.6055 -0.5994 -0.5994 -0.2774 -0.2774 0.5440 0.5440 0.7019 0.7019 1.2006 1.2006 1.4121 1.4121 4.4673 4.4673 4.6090 4.6090 4.7631 4.7631 5.4424 5.4424 5.4853 5.4853 10.0424 10.0424 11.3487 11.3487 k = 0.7614-0.2434-0.6799 ( 2304 PWs) bands (ev): -10.6433 -10.6433 -10.6106 -10.6106 -0.6033 -0.6033 -0.2813 -0.2813 0.5826 0.5826 0.7287 0.7287 1.2000 1.2000 1.4306 1.4306 4.4615 4.4615 4.6022 4.6022 4.7642 4.7642 5.4382 5.4382 5.4861 5.4861 10.0312 10.0312 11.3532 11.3532 k = 0.7557-0.2348-0.6631 ( 2306 PWs) bands (ev): -10.6534 -10.6534 -10.6162 -10.6162 -0.6042 -0.6042 -0.2833 -0.2833 0.6207 0.6207 0.7564 0.7564 1.1984 1.1984 1.4491 1.4491 4.4558 4.4558 4.5951 4.5951 4.7654 4.7654 5.4341 5.4341 5.4853 5.4853 10.0221 10.0221 11.3621 11.3621 k = 0.7500-0.2262-0.6464 ( 2300 PWs) bands (ev): -10.6643 -10.6643 -10.6222 -10.6222 -0.6019 -0.6019 -0.2833 -0.2833 0.6583 0.6583 0.7852 0.7852 1.1960 1.1960 1.4677 1.4677 4.4504 4.4504 4.5881 4.5881 4.7667 4.7667 5.4302 5.4302 5.4832 5.4832 10.0150 10.0150 11.3753 11.3753 k = 0.7443-0.2177-0.6296 ( 2304 PWs) bands (ev): -10.6759 -10.6759 -10.6287 -10.6287 -0.5966 -0.5966 -0.2812 -0.2812 0.6951 0.6951 0.8150 0.8150 1.1927 1.1927 1.4862 1.4862 4.4450 4.4450 4.5810 4.5810 4.7681 4.7681 5.4264 5.4264 5.4796 5.4796 10.0098 10.0098 11.3928 11.3928 k = 0.7386-0.2091-0.6128 ( 2306 PWs) bands (ev): -10.6882 -10.6882 -10.6357 -10.6357 -0.5882 -0.5882 -0.2771 -0.2771 0.7310 0.7310 0.8456 0.8456 1.1888 1.1888 1.5045 1.5045 4.4399 4.4399 4.5740 4.5740 4.7696 4.7696 5.4229 5.4229 5.4746 5.4746 10.0067 10.0067 11.4146 11.4146 k = 0.7330-0.2005-0.5960 ( 2310 PWs) bands (ev): -10.7012 -10.7012 -10.6432 -10.6432 -0.5769 -0.5769 -0.2709 -0.2709 0.7659 0.7659 0.8770 0.8770 1.1842 1.1842 1.5226 1.5226 4.4349 4.4349 4.5670 4.5670 4.7713 4.7713 5.4196 5.4196 5.4682 5.4682 10.0054 10.0054 11.4406 11.4406 k = 0.7273-0.1920-0.5792 ( 2304 PWs) bands (ev): -10.7148 -10.7148 -10.6511 -10.6511 -0.5628 -0.5628 -0.2626 -0.2626 0.7998 0.7998 0.9093 0.9093 1.1793 1.1793 1.5403 1.5403 4.4302 4.4302 4.5601 4.5601 4.7731 4.7731 5.4165 5.4165 5.4606 5.4606 10.0058 10.0058 11.4707 11.4707 k = 0.7216-0.1834-0.5624 ( 2302 PWs) bands (ev): -10.7291 -10.7291 -10.6594 -10.6594 -0.5460 -0.5460 -0.2522 -0.2522 0.8325 0.8325 0.9423 0.9423 1.1740 1.1740 1.5576 1.5576 4.4257 4.4257 4.5533 4.5533 4.7750 4.7750 5.4136 5.4136 5.4518 5.4518 10.0078 10.0078 11.5046 11.5046 k = 0.7159-0.1748-0.5456 ( 2304 PWs) bands (ev): -10.7439 -10.7439 -10.6681 -10.6681 -0.5267 -0.5267 -0.2397 -0.2397 0.8640 0.8640 0.9760 0.9760 1.1688 1.1688 1.5744 1.5744 4.4214 4.4214 4.5466 4.5466 4.7769 4.7769 5.4109 5.4109 5.4419 5.4419 10.0111 10.0111 11.5421 11.5421 k = 0.7102-0.1663-0.5288 ( 2302 PWs) bands (ev): -10.7593 -10.7593 -10.6771 -10.6771 -0.5051 -0.5051 -0.2253 -0.2253 0.8941 0.8941 1.0103 1.0103 1.1637 1.1637 1.5907 1.5907 4.4173 4.4173 4.5400 4.5400 4.7788 4.7788 5.4083 5.4083 5.4314 5.4314 10.0157 10.0157 11.5828 11.5828 k = 0.7045-0.1577-0.5121 ( 2310 PWs) bands (ev): -10.7751 -10.7751 -10.6866 -10.6866 -0.4814 -0.4814 -0.2088 -0.2088 0.9229 0.9229 1.0448 1.0448 1.1594 1.1594 1.6062 1.6062 4.4134 4.4134 4.5336 4.5336 4.7805 4.7805 5.4053 5.4053 5.4207 5.4207 10.0212 10.0212 11.6265 11.6265 k = 0.6989-0.1491-0.4953 ( 2314 PWs) bands (ev): -10.7914 -10.7914 -10.6963 -10.6963 -0.4557 -0.4557 -0.1904 -0.1904 0.9502 0.9502 1.0792 1.0792 1.1564 1.1564 1.6211 1.6211 4.4098 4.4098 4.5274 4.5274 4.7820 4.7820 5.3996 5.3996 5.4123 5.4123 10.0274 10.0274 11.6724 11.6724 k = 0.6932-0.1406-0.4785 ( 2312 PWs) bands (ev): -10.8081 -10.8081 -10.7063 -10.7063 -0.4285 -0.4285 -0.1700 -0.1700 0.9760 0.9760 1.1113 1.1113 1.1571 1.1571 1.6351 1.6351 4.4065 4.4065 4.5214 4.5214 4.7833 4.7833 5.3893 5.3893 5.4086 5.4086 10.0340 10.0340 11.7201 11.7201 k = 0.6875-0.1320-0.4617 ( 2314 PWs) bands (ev): -10.8251 -10.8251 -10.7165 -10.7165 -0.4001 -0.4001 -0.1479 -0.1479 1.0002 1.0002 1.1324 1.1324 1.1705 1.1705 1.6483 1.6483 4.4034 4.4034 4.5156 4.5156 4.7842 4.7842 5.3767 5.3767 5.4073 5.4073 10.0406 10.0406 11.7684 11.7684 k = 0.6818-0.1234-0.4449 ( 2308 PWs) bands (ev): -10.8424 -10.8424 -10.7270 -10.7270 -0.3707 -0.3707 -0.1240 -0.1240 1.0229 1.0229 1.1388 1.1388 1.2004 1.2004 1.6607 1.6607 4.4006 4.4006 4.5100 4.5100 4.7846 4.7846 5.3636 5.3636 5.4070 5.4070 10.0469 10.0469 11.8161 11.8161 k = 0.6761-0.1149-0.4281 ( 2310 PWs) bands (ev): -10.8599 -10.8599 -10.7376 -10.7376 -0.3407 -0.3407 -0.0983 -0.0983 1.0441 1.0441 1.1421 1.1421 1.2355 1.2355 1.6721 1.6721 4.3980 4.3980 4.5045 4.5045 4.7844 4.7844 5.3502 5.3502 5.4075 5.4075 10.0526 10.0526 11.8615 11.8615 k = 0.6705-0.1063-0.4113 ( 2304 PWs) bands (ev): -10.8775 -10.8775 -10.7484 -10.7484 -0.3106 -0.3106 -0.0711 -0.0711 1.0638 1.0638 1.1462 1.1462 1.2720 1.2720 1.6827 1.6827 4.3956 4.3956 4.4993 4.4993 4.7835 4.7835 5.3372 5.3372 5.4086 5.4086 10.0572 10.0572 11.9021 11.9021 k = 0.6648-0.0977-0.3945 ( 2300 PWs) bands (ev): -10.8953 -10.8953 -10.7593 -10.7593 -0.2807 -0.2807 -0.0423 -0.0423 1.0822 1.0822 1.1523 1.1523 1.3088 1.3088 1.6925 1.6925 4.3935 4.3935 4.4941 4.4941 4.7818 4.7818 5.3247 5.3247 5.4104 5.4104 10.0603 10.0603 11.9342 11.9342 k = 0.6591-0.0891-0.3778 ( 2302 PWs) bands (ev): -10.9131 -10.9131 -10.7703 -10.7703 -0.2515 -0.2515 -0.0120 -0.0120 1.0995 1.0995 1.1607 1.1607 1.3454 1.3454 1.7015 1.7015 4.3916 4.3916 4.4889 4.4889 4.7792 4.7792 5.3128 5.3128 5.4127 5.4127 10.0617 10.0617 11.9536 11.9536 k = 0.6534-0.0806-0.3610 ( 2298 PWs) bands (ev): -10.9309 -10.9309 -10.7813 -10.7813 -0.2234 -0.2234 0.0196 0.0196 1.1161 1.1161 1.1716 1.1716 1.3813 1.3813 1.7100 1.7100 4.3899 4.3899 4.4838 4.4838 4.7757 4.7757 5.3021 5.3021 5.4155 5.4155 10.0609 10.0609 11.9555 11.9555 k = 0.6477-0.0720-0.3442 ( 2298 PWs) bands (ev): -10.9486 -10.9486 -10.7923 -10.7923 -0.1967 -0.1967 0.0526 0.0526 1.1321 1.1321 1.1852 1.1852 1.4161 1.4161 1.7183 1.7183 4.3883 4.3883 4.4785 4.4785 4.7712 4.7712 5.2926 5.2926 5.4189 5.4189 10.0576 10.0576 11.9363 11.9363 k = 0.6420-0.0634-0.3274 ( 2300 PWs) bands (ev): -10.9662 -10.9662 -10.8033 -10.8033 -0.1719 -0.1719 0.0867 0.0867 1.1474 1.1474 1.2020 1.2020 1.4491 1.4491 1.7268 1.7268 4.3869 4.3869 4.4732 4.4732 4.7656 4.7656 5.2846 5.2846 5.4228 5.4228 10.0515 10.0515 11.8960 11.8960 k = 0.6364-0.0549-0.3106 ( 2300 PWs) bands (ev): -10.9836 -10.9836 -10.8142 -10.8142 -0.1493 -0.1493 0.1219 0.1219 1.1616 1.1616 1.2227 1.2227 1.4797 1.4797 1.7360 1.7360 4.3856 4.3856 4.4678 4.4678 4.7588 4.7588 5.2783 5.2783 5.4271 5.4271 10.0423 10.0423 11.8373 11.8373 k = 0.6307-0.0463-0.2938 ( 2304 PWs) bands (ev): -11.0008 -11.0008 -10.8250 -10.8250 -0.1290 -0.1290 0.1582 0.1582 1.1743 1.1743 1.2478 1.2478 1.5068 1.5068 1.7468 1.7468 4.3843 4.3843 4.4621 4.4621 4.7510 4.7510 5.2739 5.2739 5.4318 5.4318 10.0300 10.0300 11.7645 11.7645 k = 0.6250-0.0377-0.2770 ( 2306 PWs) bands (ev): -11.0176 -11.0176 -10.8356 -10.8356 -0.1112 -0.1112 0.1953 0.1953 1.1854 1.1854 1.2775 1.2775 1.5295 1.5295 1.7601 1.7601 4.3831 4.3831 4.4563 4.4563 4.7420 4.7420 5.2715 5.2715 5.4367 5.4367 10.0144 10.0144 11.6817 11.6817 k = 0.6193-0.0292-0.2602 ( 2310 PWs) bands (ev): -11.0341 -11.0341 -10.8460 -10.8460 -0.0960 -0.0960 0.2333 0.2333 1.1950 1.1950 1.3116 1.3116 1.5469 1.5469 1.7765 1.7765 4.3819 4.3819 4.4502 4.4502 4.7319 4.7319 5.2713 5.2713 5.4420 5.4420 9.9956 9.9956 11.5921 11.5921 k = 0.6136-0.0206-0.2435 ( 2308 PWs) bands (ev): -11.0503 -11.0503 -10.8562 -10.8562 -0.0834 -0.0834 0.2720 0.2720 1.2033 1.2033 1.3496 1.3496 1.5586 1.5586 1.7964 1.7964 4.3806 4.3806 4.4439 4.4439 4.7208 4.7208 5.2734 5.2734 5.4474 5.4474 9.9735 9.9735 11.4982 11.4982 k = 0.6080-0.0120-0.2267 ( 2306 PWs) bands (ev): -11.0659 -11.0659 -10.8662 -10.8662 -0.0733 -0.0733 0.3114 0.3114 1.2105 1.2105 1.3912 1.3912 1.5649 1.5649 1.8194 1.8194 4.3792 4.3792 4.4375 4.4375 4.7087 4.7087 5.2777 5.2777 5.4530 5.4530 9.9483 9.9483 11.4016 11.4016 k = 0.6023-0.0035-0.2099 ( 2308 PWs) bands (ev): -11.0811 -11.0811 -10.8758 -10.8758 -0.0654 -0.0654 0.3513 0.3513 1.2167 1.2167 1.4355 1.4355 1.5668 1.5668 1.8450 1.8450 4.3777 4.3777 4.4308 4.4308 4.6956 4.6956 5.2843 5.2843 5.4586 5.4586 9.9204 9.9204 11.3037 11.3037 k = 0.5966 0.0051-0.1931 ( 2298 PWs) bands (ev): -11.0957 -11.0957 -10.8852 -10.8852 -0.0597 -0.0597 0.3916 0.3916 1.2221 1.2221 1.4807 1.4807 1.5660 1.5660 1.8722 1.8722 4.3760 4.3760 4.4242 4.4242 4.6816 4.6816 5.2931 5.2931 5.4642 5.4642 9.8901 9.8901 11.2055 11.2055 k = 0.5909 0.0137-0.1763 ( 2296 PWs) bands (ev): -11.1097 -11.1097 -10.8941 -10.8941 -0.0558 -0.0558 0.4323 0.4323 1.2267 1.2267 1.5195 1.5195 1.5703 1.5703 1.9003 1.9003 4.3739 4.3739 4.4175 4.4175 4.6669 4.6669 5.3040 5.3040 5.4697 5.4697 9.8576 9.8576 11.1079 11.1079 k = 0.5852 0.0222-0.1595 ( 2296 PWs) bands (ev): -11.1231 -11.1231 -10.9027 -10.9027 -0.0535 -0.0535 0.4732 0.4732 1.2306 1.2306 1.5300 1.5300 1.6014 1.6014 1.9286 1.9286 4.3715 4.3715 4.4109 4.4109 4.6515 4.6515 5.3168 5.3168 5.4750 5.4750 9.8236 9.8236 11.0117 11.0117 k = 0.5795 0.0308-0.1427 ( 2298 PWs) bands (ev): -11.1358 -11.1358 -10.9109 -10.9109 -0.0527 -0.0527 0.5142 0.5142 1.2339 1.2339 1.5217 1.5217 1.6497 1.6497 1.9566 1.9566 4.3687 4.3687 4.4043 4.4043 4.6357 4.6357 5.3312 5.3312 5.4801 5.4801 9.7884 9.7884 10.9176 10.9176 k = 0.5739 0.0394-0.1259 ( 2296 PWs) bands (ev): -11.1478 -11.1478 -10.9186 -10.9186 -0.0529 -0.0529 0.5552 0.5552 1.2366 1.2366 1.5078 1.5078 1.7017 1.7017 1.9839 1.9839 4.3655 4.3655 4.3979 4.3979 4.6197 4.6197 5.3470 5.3470 5.4850 5.4850 9.7526 9.7526 10.8261 10.8261 k = 0.5682 0.0479-0.1091 ( 2298 PWs) bands (ev): -11.1590 -11.1590 -10.9259 -10.9259 -0.0540 -0.0540 0.5962 0.5962 1.2388 1.2388 1.4910 1.4910 1.7542 1.7542 2.0102 2.0102 4.3619 4.3619 4.3917 4.3917 4.6037 4.6037 5.3638 5.3638 5.4896 5.4896 9.7168 9.7168 10.7381 10.7381 k = 0.5625 0.0565-0.0924 ( 2294 PWs) bands (ev): -11.1695 -11.1695 -10.9327 -10.9327 -0.0558 -0.0558 0.6369 0.6369 1.2406 1.2406 1.4721 1.4721 1.8061 1.8061 2.0354 2.0354 4.3580 4.3580 4.3856 4.3856 4.5879 4.5879 5.3815 5.3815 5.4939 5.4939 9.6814 9.6814 10.6540 10.6540 k = 0.5568 0.0651-0.0756 ( 2302 PWs) bands (ev): -11.1792 -11.1792 -10.9389 -10.9389 -0.0581 -0.0581 0.6772 0.6772 1.2419 1.2419 1.4515 1.4515 1.8565 1.8565 2.0593 2.0593 4.3538 4.3538 4.3794 4.3794 4.5727 4.5727 5.3994 5.3994 5.4979 5.4979 9.6470 9.6470 10.5746 10.5746 k = 0.5511 0.0736-0.0588 ( 2300 PWs) bands (ev): -11.1880 -11.1880 -10.9446 -10.9446 -0.0606 -0.0606 0.7170 0.7170 1.2428 1.2428 1.4295 1.4295 1.9044 1.9044 2.0819 2.0819 4.3495 4.3495 4.3732 4.3732 4.5584 4.5584 5.4175 5.4175 5.5015 5.5015 9.6142 9.6142 10.5004 10.5004 k = 0.5455 0.0822-0.0420 ( 2300 PWs) bands (ev): -11.1960 -11.1960 -10.9498 -10.9498 -0.0633 -0.0633 0.7560 0.7560 1.2434 1.2434 1.4065 1.4065 1.9491 1.9491 2.1031 2.1031 4.3454 4.3454 4.3668 4.3668 4.5452 4.5452 5.4350 5.4350 5.5047 5.5047 9.5834 9.5834 10.4320 10.4320 k = 0.5398 0.0908-0.0252 ( 2302 PWs) bands (ev): -11.2030 -11.2030 -10.9544 -10.9544 -0.0660 -0.0660 0.7939 0.7939 1.2435 1.2435 1.3829 1.3829 1.9896 1.9896 2.1230 2.1230 4.3413 4.3413 4.3603 4.3603 4.5334 4.5334 5.4518 5.4518 5.5076 5.5076 9.5550 9.5550 10.3700 10.3700 k = 0.5341 0.0993-0.0084 ( 2298 PWs) bands (ev): -11.2092 -11.2092 -10.9584 -10.9584 -0.0686 -0.0686 0.8305 0.8305 1.2430 1.2430 1.3592 1.3592 2.0251 2.0251 2.1418 2.1418 4.3376 4.3376 4.3540 4.3540 4.5233 4.5233 5.4672 5.4672 5.5102 5.5102 9.5296 9.5296 10.3150 10.3150 k = 0.5284 0.1079 0.0084 ( 2304 PWs) bands (ev): -11.2145 -11.2145 -10.9619 -10.9619 -0.0709 -0.0709 0.8651 0.8651 1.2419 1.2419 1.3361 1.3361 2.0549 2.0549 2.1593 2.1593 4.3339 4.3339 4.3478 4.3478 4.5147 4.5147 5.4809 5.4809 5.5125 5.5125 9.5074 9.5074 10.2675 10.2675 k = 0.5227 0.1165 0.0252 ( 2302 PWs) bands (ev): -11.2188 -11.2188 -10.9647 -10.9647 -0.0729 -0.0729 0.8971 0.8971 1.2396 1.2396 1.3149 1.3149 2.0786 2.0786 2.1753 2.1753 4.3307 4.3307 4.3425 4.3425 4.5079 4.5079 5.4926 5.4926 5.5146 5.5146 9.4888 9.4888 10.2279 10.2279 k = 0.5170 0.1250 0.0419 ( 2306 PWs) bands (ev): -11.2222 -11.2222 -10.9669 -10.9669 -0.0746 -0.0746 0.9253 0.9253 1.2356 1.2356 1.2972 1.2972 2.0963 2.0963 2.1891 2.1891 4.3276 4.3276 4.3383 4.3383 4.5027 4.5027 5.5015 5.5015 5.5165 5.5165 9.4740 9.4740 10.1967 10.1967 k = 0.5114 0.1336 0.0587 ( 2312 PWs) bands (ev): -11.2246 -11.2246 -10.9685 -10.9685 -0.0758 -0.0758 0.9480 0.9480 1.2300 1.2300 1.2847 1.2847 2.1084 2.1084 2.1999 2.1999 4.3250 4.3250 4.3353 4.3353 4.4990 4.4990 5.5075 5.5075 5.5185 5.5185 9.4633 9.4633 10.1742 10.1742 k = 0.5057 0.1422 0.0755 ( 2312 PWs) bands (ev): -11.2260 -11.2260 -10.9694 -10.9694 -0.0765 -0.0765 0.9631 0.9631 1.2244 1.2244 1.2779 1.2779 2.1154 2.1154 2.2068 2.2068 4.3233 4.3233 4.3336 4.3336 4.4968 4.4968 5.5106 5.5106 5.5203 5.5203 9.4569 9.4569 10.1605 10.1605 k = 0.5000 0.1507 0.0923 ( 2304 PWs) bands (ev): -11.2265 -11.2265 -10.9697 -10.9697 -0.0767 -0.0767 0.9685 0.9685 1.2221 1.2221 1.2759 1.2759 2.1177 2.1177 2.2092 2.2092 4.3227 4.3227 4.3331 4.3331 4.4962 4.4962 5.5115 5.5115 5.5211 5.5211 9.4547 9.4547 10.1560 10.1560 k = 0.5000 0.1507 0.0923 ( 2304 PWs) bands (ev): -11.2265 -11.2265 -10.9697 -10.9697 -0.0767 -0.0767 0.9685 0.9685 1.2221 1.2221 1.2759 1.2759 2.1177 2.1177 2.2092 2.2092 4.3227 4.3227 4.3331 4.3331 4.4962 4.4962 5.5115 5.5115 5.5211 5.5211 9.4547 9.4547 10.1560 10.1560 k = 0.4815 0.1452 0.0889 ( 2316 PWs) bands (ev): -11.2280 -11.2280 -10.9681 -10.9681 -0.0833 -0.0833 0.9763 0.9763 1.2218 1.2218 1.2755 1.2755 2.1181 2.1181 2.2097 2.2097 4.3226 4.3226 4.3331 4.3331 4.4961 4.4961 5.5113 5.5113 5.5209 5.5209 9.4481 9.4481 10.1573 10.1573 k = 0.4630 0.1396 0.0855 ( 2322 PWs) bands (ev): -11.2323 -11.2323 -10.9633 -10.9633 -0.1023 -0.1023 0.9990 0.9990 1.2209 1.2209 1.2747 1.2747 2.1196 2.1196 2.2110 2.2110 4.3226 4.3226 4.3330 4.3330 4.4960 4.4960 5.5108 5.5108 5.5203 5.5203 9.4287 9.4287 10.1611 10.1611 k = 0.4444 0.1340 0.0820 ( 2328 PWs) bands (ev): -11.2392 -11.2392 -10.9558 -10.9558 -0.1321 -0.1321 1.0351 1.0351 1.2195 1.2195 1.2733 1.2733 2.1220 2.1220 2.2133 2.2133 4.3225 4.3225 4.3329 4.3329 4.4961 4.4961 5.5099 5.5099 5.5195 5.5195 9.3975 9.3975 10.1666 10.1666 k = 0.4259 0.1284 0.0786 ( 2328 PWs) bands (ev): -11.2480 -11.2480 -10.9459 -10.9459 -0.1705 -0.1705 1.0822 1.0822 1.2176 1.2176 1.2713 1.2713 2.1252 2.1252 2.2165 2.2165 4.3226 4.3226 4.3328 4.3328 4.4962 4.4962 5.5088 5.5088 5.5183 5.5183 9.3558 9.3558 10.1728 10.1728 k = 0.4074 0.1228 0.0752 ( 2322 PWs) bands (ev): -11.2584 -11.2584 -10.9342 -10.9342 -0.2153 -0.2153 1.1379 1.1379 1.2154 1.2154 1.2689 1.2689 2.1293 2.1293 2.2204 2.2204 4.3226 4.3226 4.3327 4.3327 4.4965 4.4965 5.5073 5.5073 5.5168 5.5168 9.3054 9.3054 10.1788 10.1788 k = 0.3889 0.1172 0.0718 ( 2322 PWs) bands (ev): -11.2700 -11.2700 -10.9211 -10.9211 -0.2646 -0.2646 1.1976 1.1976 1.2155 1.2155 1.2660 1.2660 2.1343 2.1343 2.2252 2.2252 4.3226 4.3226 4.3326 4.3326 4.4967 4.4967 5.5056 5.5056 5.5150 5.5150 9.2476 9.2476 10.1838 10.1838 k = 0.3704 0.1117 0.0684 ( 2322 PWs) bands (ev): -11.2823 -11.2823 -10.9071 -10.9071 -0.3167 -0.3167 1.2076 1.2076 1.2627 1.2627 1.2700 1.2700 2.1399 2.1399 2.2306 2.2306 4.3226 4.3226 4.3324 4.3324 4.4969 4.4969 5.5036 5.5036 5.5129 5.5129 9.1840 9.1840 10.1874 10.1874 k = 0.3519 0.1061 0.0650 ( 2316 PWs) bands (ev): -11.2950 -11.2950 -10.8924 -10.8924 -0.3703 -0.3703 1.2043 1.2043 1.2591 1.2591 1.3408 1.3408 2.1462 2.1462 2.2365 2.2365 4.3227 4.3227 4.3323 4.3323 4.4972 4.4972 5.5013 5.5013 5.5106 5.5106 9.1158 9.1158 10.1891 10.1891 k = 0.3333 0.1005 0.0615 ( 2316 PWs) bands (ev): -11.3078 -11.3078 -10.8773 -10.8773 -0.4244 -0.4244 1.2005 1.2005 1.2552 1.2552 1.4142 1.4142 2.1531 2.1531 2.2430 2.2430 4.3226 4.3226 4.3320 4.3320 4.4974 4.4974 5.4989 5.4989 5.5080 5.5080 9.0442 9.0442 10.1887 10.1887 k = 0.3148 0.0949 0.0581 ( 2322 PWs) bands (ev): -11.3207 -11.3207 -10.8622 -10.8622 -0.4782 -0.4782 1.1963 1.1963 1.2510 1.2510 1.4890 1.4890 2.1605 2.1605 2.2499 2.2499 4.3226 4.3226 4.3318 4.3318 4.4975 4.4975 5.4962 5.4962 5.5052 5.5052 8.9703 8.9703 10.1865 10.1865 k = 0.2963 0.0893 0.0547 ( 2328 PWs) bands (ev): -11.3334 -11.3334 -10.8471 -10.8471 -0.5310 -0.5310 1.1919 1.1919 1.2467 1.2467 1.5643 1.5643 2.1684 2.1684 2.2571 2.2571 4.3225 4.3225 4.3315 4.3315 4.4976 4.4976 5.4934 5.4934 5.5023 5.5023 8.8950 8.8950 10.1824 10.1824 k = 0.2778 0.0837 0.0513 ( 2328 PWs) bands (ev): -11.3457 -11.3457 -10.8322 -10.8322 -0.5823 -0.5823 1.1874 1.1874 1.2423 1.2423 1.6392 1.6392 2.1766 2.1766 2.2646 2.2646 4.3225 4.3225 4.3312 4.3312 4.4975 4.4975 5.4905 5.4905 5.4993 5.4993 8.8192 8.8192 10.1766 10.1766 k = 0.2593 0.0782 0.0479 ( 2328 PWs) bands (ev): -11.3576 -11.3576 -10.8177 -10.8177 -0.6317 -0.6317 1.1829 1.1829 1.2378 1.2378 1.7129 1.7129 2.1852 2.1852 2.2721 2.2721 4.3224 4.3224 4.3310 4.3310 4.4974 4.4974 5.4875 5.4875 5.4963 5.4963 8.7437 8.7437 10.1695 10.1695 k = 0.2407 0.0726 0.0444 ( 2328 PWs) bands (ev): -11.3690 -11.3690 -10.8037 -10.8037 -0.6788 -0.6788 1.1785 1.1785 1.2334 1.2334 1.7848 1.7848 2.1942 2.1942 2.2796 2.2796 4.3223 4.3223 4.3307 4.3307 4.4972 4.4972 5.4846 5.4846 5.4932 5.4932 8.6694 8.6694 10.1613 10.1613 k = 0.2222 0.0670 0.0410 ( 2322 PWs) bands (ev): -11.3798 -11.3798 -10.7903 -10.7903 -0.7234 -0.7234 1.1741 1.1741 1.2291 1.2291 1.8540 1.8540 2.2035 2.2035 2.2871 2.2871 4.3223 4.3223 4.3304 4.3304 4.4968 4.4968 5.4817 5.4817 5.4902 5.4902 8.5970 8.5970 10.1523 10.1523 k = 0.2037 0.0614 0.0376 ( 2328 PWs) bands (ev): -11.3899 -11.3899 -10.7777 -10.7777 -0.7651 -0.7651 1.1698 1.1698 1.2249 1.2249 1.9196 1.9196 2.2134 2.2134 2.2943 2.2943 4.3221 4.3221 4.3301 4.3301 4.4963 4.4963 5.4787 5.4787 5.4872 5.4872 8.5272 8.5272 10.1429 10.1429 k = 0.1852 0.0558 0.0342 ( 2334 PWs) bands (ev): -11.3993 -11.3993 -10.7658 -10.7658 -0.8039 -0.8039 1.1658 1.1658 1.2209 1.2209 1.9809 1.9809 2.2241 2.2241 2.3013 2.3013 4.3219 4.3219 4.3297 4.3297 4.4957 4.4957 5.4759 5.4759 5.4842 5.4842 8.4608 8.4608 10.1332 10.1332 k = 0.1667 0.0502 0.0308 ( 2334 PWs) bands (ev): -11.4080 -11.4080 -10.7548 -10.7548 -0.8394 -0.8394 1.1620 1.1620 1.2172 1.2172 2.0365 2.0365 2.2362 2.2362 2.3079 2.3079 4.3217 4.3217 4.3294 4.3294 4.4950 4.4950 5.4733 5.4733 5.4815 5.4815 8.3983 8.3983 10.1236 10.1236 k = 0.1481 0.0447 0.0273 ( 2340 PWs) bands (ev): -11.4158 -11.4158 -10.7448 -10.7448 -0.8716 -0.8716 1.1584 1.1584 1.2137 1.2137 2.0849 2.0849 2.2504 2.2504 2.3140 2.3140 4.3215 4.3215 4.3291 4.3291 4.4941 4.4941 5.4708 5.4708 5.4789 5.4789 8.3405 8.3405 10.1144 10.1144 k = 0.1296 0.0391 0.0239 ( 2322 PWs) bands (ev): -11.4228 -11.4228 -10.7358 -10.7358 -0.9003 -0.9003 1.1553 1.1553 1.2106 1.2106 2.1247 2.1247 2.2677 2.2677 2.3196 2.3196 4.3214 4.3214 4.3290 4.3290 4.4933 4.4933 5.4686 5.4686 5.4766 5.4766 8.2878 8.2878 10.1057 10.1057 k = 0.1111 0.0335 0.0205 ( 2328 PWs) bands (ev): -11.4289 -11.4289 -10.7279 -10.7279 -0.9254 -0.9254 1.1524 1.1524 1.2077 1.2077 2.1549 2.1549 2.2885 2.2885 2.3246 2.3246 4.3212 4.3212 4.3287 4.3287 4.4924 4.4924 5.4665 5.4665 5.4745 5.4745 8.2410 8.2410 10.0977 10.0977 k = 0.0926 0.0279 0.0171 ( 2328 PWs) bands (ev): -11.4341 -11.4341 -10.7212 -10.7212 -0.9468 -0.9468 1.1499 1.1499 1.2053 1.2053 2.1761 2.1761 2.3115 2.3115 2.3290 2.3290 4.3211 4.3211 4.3285 4.3285 4.4915 4.4915 5.4647 5.4647 5.4726 5.4726 8.2004 8.2004 10.0906 10.0906 k = 0.0741 0.0223 0.0137 ( 2321 PWs) bands (ev): -11.4383 -11.4383 -10.7156 -10.7156 -0.9644 -0.9644 1.1479 1.1479 1.2033 1.2033 2.1903 2.1903 2.3326 2.3326 2.3341 2.3341 4.3210 4.3210 4.3284 4.3284 4.4908 4.4908 5.4633 5.4633 5.4711 5.4711 8.1665 8.1665 10.0847 10.0847 k = 0.0556 0.0167 0.0103 ( 2321 PWs) bands (ev): -11.4417 -11.4417 -10.7112 -10.7112 -0.9782 -0.9782 1.1463 1.1463 1.2017 1.2017 2.1996 2.1996 2.3355 2.3355 2.3540 2.3540 4.3208 4.3208 4.3282 4.3282 4.4901 4.4901 5.4621 5.4621 5.4699 5.4699 8.1398 8.1398 10.0799 10.0799 k = 0.0370 0.0112 0.0068 ( 2321 PWs) bands (ev): -11.4441 -11.4441 -10.7080 -10.7080 -0.9881 -0.9881 1.1451 1.1451 1.2006 1.2006 2.2056 2.2056 2.3375 2.3375 2.3692 2.3692 4.3207 4.3207 4.3281 4.3281 4.4896 4.4896 5.4612 5.4612 5.4690 5.4690 8.1204 8.1204 10.0765 10.0765 k = 0.0185 0.0056 0.0034 ( 2303 PWs) bands (ev): -11.4455 -11.4455 -10.7061 -10.7061 -0.9940 -0.9940 1.1444 1.1444 1.1999 1.1999 2.2089 2.2089 2.3388 2.3388 2.3787 2.3787 4.3208 4.3208 4.3282 4.3282 4.4894 4.4894 5.4608 5.4608 5.4685 5.4685 8.1087 8.1087 10.0743 10.0743 k = 0.0000 0.0000 0.0000 ( 2297 PWs) bands (ev): -11.4460 -11.4460 -10.7055 -10.7055 -0.9960 -0.9960 1.1442 1.1442 1.1997 1.1997 2.2099 2.2099 2.3392 2.3392 2.3819 2.3819 4.3209 4.3209 4.3283 4.3283 4.4894 4.4894 5.4606 5.4606 5.4684 5.4684 8.1048 8.1048 10.0736 10.0736 k = 0.0000 0.0000 0.0000 ( 2297 PWs) bands (ev): -11.4460 -11.4460 -10.7055 -10.7055 -0.9960 -0.9960 1.1442 1.1442 1.1997 1.1997 2.2099 2.2099 2.3392 2.3392 2.3819 2.3819 4.3209 4.3209 4.3283 4.3283 4.4894 4.4894 5.4606 5.4606 5.4684 5.4684 8.1048 8.1048 10.0736 10.0736 k = 0.0056-0.0085-0.0166 ( 2301 PWs) bands (ev): -11.4455 -11.4455 -10.7053 -10.7053 -0.9951 -0.9951 1.1433 1.1433 1.1988 1.1988 2.2077 2.2077 2.3364 2.3364 2.3810 2.3810 4.3215 4.3215 4.3288 4.3288 4.4898 4.4898 5.4601 5.4601 5.4679 5.4679 8.1087 8.1087 10.0778 10.0778 k = 0.0113-0.0170-0.0333 ( 2315 PWs) bands (ev): -11.4439 -11.4439 -10.7046 -10.7046 -0.9924 -0.9924 1.1406 1.1406 1.1963 1.1963 2.2008 2.2008 2.3282 2.3282 2.3785 2.3785 4.3231 4.3231 4.3306 4.3306 4.4909 4.4909 5.4586 5.4586 5.4666 5.4666 8.1205 8.1205 10.0904 10.0904 k = 0.0169-0.0255-0.0499 ( 2323 PWs) bands (ev): -11.4412 -11.4412 -10.7036 -10.7036 -0.9879 -0.9879 1.1357 1.1357 1.1926 1.1926 2.1885 2.1885 2.3152 2.3152 2.3746 2.3746 4.3257 4.3257 4.3339 4.3339 4.4930 4.4930 5.4560 5.4560 5.4646 5.4646 8.1399 8.1399 10.1112 10.1112 k = 0.0225-0.0340-0.0666 ( 2325 PWs) bands (ev): -11.4374 -11.4374 -10.7022 -10.7022 -0.9816 -0.9816 1.1281 1.1281 1.1883 1.1883 2.1698 2.1698 2.2985 2.2985 2.3696 2.3696 4.3289 4.3289 4.3386 4.3386 4.4960 4.4960 5.4525 5.4525 5.4621 5.4621 8.1669 8.1669 10.1401 10.1401 k = 0.0282-0.0425-0.0832 ( 2337 PWs) bands (ev): -11.4326 -11.4326 -10.7003 -10.7003 -0.9736 -0.9736 1.1174 1.1174 1.1839 1.1839 2.1435 2.1435 2.2797 2.2797 2.3634 2.3634 4.3325 4.3325 4.3444 4.3444 4.4999 4.4999 5.4481 5.4481 5.4591 5.4591 8.2011 8.2011 10.1767 10.1767 k = 0.0338-0.0510-0.0999 ( 2339 PWs) bands (ev): -11.4268 -11.4268 -10.6981 -10.6981 -0.9638 -0.9638 1.1034 1.1034 1.1796 1.1796 2.1088 2.1088 2.2601 2.2601 2.3562 2.3562 4.3366 4.3366 4.3512 4.3512 4.5050 4.5050 5.4430 5.4430 5.4555 5.4555 8.2423 8.2423 10.2207 10.2207 k = 0.0394-0.0595-0.1165 ( 2339 PWs) bands (ev): -11.4199 -11.4199 -10.6955 -10.6955 -0.9523 -0.9523 1.0862 1.0862 1.1757 1.1757 2.0658 2.0658 2.2402 2.2402 2.3476 2.3476 4.3412 4.3412 4.3585 4.3585 4.5112 4.5112 5.4375 5.4375 5.4515 5.4515 8.2901 8.2901 10.2717 10.2717 k = 0.0451-0.0680-0.1332 ( 2345 PWs) bands (ev): -11.4120 -11.4120 -10.6925 -10.6925 -0.9391 -0.9391 1.0660 1.0660 1.1719 1.1719 2.0153 2.0153 2.2199 2.2199 2.3378 2.3378 4.3462 4.3462 4.3661 4.3661 4.5185 4.5185 5.4318 5.4318 5.4468 5.4468 8.3440 8.3440 10.3293 10.3293 k = 0.0507-0.0765-0.1498 ( 2337 PWs) bands (ev): -11.4031 -11.4031 -10.6892 -10.6892 -0.9241 -0.9241 1.0431 1.0431 1.1682 1.1682 1.9585 1.9585 2.1988 2.1988 2.3265 2.3265 4.3516 4.3516 4.3738 4.3738 4.5269 4.5269 5.4263 5.4263 5.4417 5.4417 8.4036 8.4036 10.3929 10.3929 k = 0.0564-0.0850-0.1665 ( 2335 PWs) bands (ev): -11.3932 -11.3932 -10.6855 -10.6855 -0.9075 -0.9075 1.0180 1.0180 1.1642 1.1642 1.8962 1.8962 2.1767 2.1767 2.3138 2.3138 4.3572 4.3572 4.3814 4.3814 4.5364 4.5364 5.4212 5.4212 5.4360 5.4360 8.4685 8.4685 10.4622 10.4622 k = 0.0620-0.0935-0.1831 ( 2331 PWs) bands (ev): -11.3824 -11.3824 -10.6815 -10.6815 -0.8893 -0.8893 0.9908 0.9908 1.1600 1.1600 1.8295 1.8295 2.1534 2.1534 2.2994 2.2994 4.3628 4.3628 4.3891 4.3891 4.5469 4.5469 5.4164 5.4164 5.4301 5.4301 8.5380 8.5380 10.5366 10.5366 k = 0.0676-0.1020-0.1998 ( 2323 PWs) bands (ev): -11.3706 -11.3706 -10.6772 -10.6772 -0.8695 -0.8695 0.9618 0.9618 1.1552 1.1552 1.7592 1.7592 2.1286 2.1286 2.2833 2.2833 4.3683 4.3683 4.3970 4.3970 4.5581 4.5581 5.4120 5.4120 5.4242 5.4242 8.6118 8.6118 10.6155 10.6155 k = 0.0733-0.1105-0.2164 ( 2323 PWs) bands (ev): -11.3579 -11.3579 -10.6726 -10.6726 -0.8481 -0.8481 0.9313 0.9313 1.1497 1.1497 1.6862 1.6862 2.1023 2.1023 2.2656 2.2656 4.3734 4.3734 4.4050 4.4050 4.5701 4.5701 5.4069 5.4069 5.4195 5.4195 8.6892 8.6892 10.6985 10.6985 k = 0.0789-0.1190-0.2331 ( 2325 PWs) bands (ev): -11.3444 -11.3444 -10.6678 -10.6678 -0.8252 -0.8252 0.8995 0.8995 1.1432 1.1432 1.6113 1.6113 2.0745 2.0745 2.2461 2.2461 4.3780 4.3780 4.4134 4.4134 4.5825 4.5825 5.4003 5.4003 5.4169 5.4169 8.7697 8.7697 10.7851 10.7851 k = 0.0845-0.1275-0.2497 ( 2315 PWs) bands (ev): -11.3300 -11.3300 -10.6627 -10.6627 -0.8009 -0.8009 0.8667 0.8667 1.1356 1.1356 1.5352 1.5352 2.0454 2.0454 2.2249 2.2249 4.3822 4.3822 4.4224 4.4224 4.5954 4.5954 5.3923 5.3923 5.4167 5.4167 8.8527 8.8527 10.8749 10.8749 k = 0.0902-0.1359-0.2664 ( 2315 PWs) bands (ev): -11.3148 -11.3148 -10.6574 -10.6574 -0.7751 -0.7751 0.8331 0.8331 1.1261 1.1261 1.4589 1.4589 2.0148 2.0148 2.2019 2.2019 4.3859 4.3859 4.4316 4.4316 4.6084 4.6084 5.3832 5.3832 5.4185 5.4185 8.9378 8.9378 10.9673 10.9673 k = 0.0958-0.1444-0.2830 ( 2321 PWs) bands (ev): -11.2988 -11.2988 -10.6519 -10.6519 -0.7480 -0.7480 0.7988 0.7988 1.1140 1.1140 1.3837 1.3837 1.9829 1.9829 2.1773 2.1773 4.3891 4.3891 4.4412 4.4412 4.6215 4.6215 5.3735 5.3735 5.4220 5.4220 9.0244 9.0244 11.0620 11.0620 k = 0.1014-0.1529-0.2997 ( 2321 PWs) bands (ev): -11.2821 -11.2821 -10.6462 -10.6462 -0.7197 -0.7197 0.7640 0.7640 1.0974 1.0974 1.3117 1.3117 1.9498 1.9498 2.1511 2.1511 4.3920 4.3920 4.4512 4.4512 4.6346 4.6346 5.3633 5.3633 5.4271 5.4271 9.1120 9.1120 11.1584 11.1584 k = 0.1071-0.1614-0.3163 ( 2321 PWs) bands (ev): -11.2647 -11.2647 -10.6404 -10.6404 -0.6902 -0.6902 0.7290 0.7290 1.0731 1.0731 1.2467 1.2467 1.9156 1.9156 2.1235 2.1235 4.3947 4.3947 4.4613 4.4613 4.6475 4.6475 5.3528 5.3528 5.4338 5.4338 9.2001 9.2001 11.2564 11.2564 k = 0.1127-0.1699-0.3330 ( 2317 PWs) bands (ev): -11.2467 -11.2467 -10.6345 -10.6345 -0.6596 -0.6596 0.6938 0.6938 1.0359 1.0359 1.1941 1.1941 1.8804 1.8804 2.0945 2.0945 4.3972 4.3972 4.4716 4.4716 4.6602 4.6602 5.3420 5.3420 5.4419 5.4419 9.2880 9.2880 11.3554 11.3554 k = 0.1183-0.1784-0.3496 ( 2313 PWs) bands (ev): -11.2280 -11.2280 -10.6285 -10.6285 -0.6280 -0.6280 0.6587 0.6587 0.9834 0.9834 1.1565 1.1565 1.8442 1.8442 2.0642 2.0642 4.3995 4.3995 4.4820 4.4820 4.6725 4.6725 5.3311 5.3311 5.4515 5.4515 9.3754 9.3754 11.4551 11.4551 k = 0.1240-0.1869-0.3663 ( 2313 PWs) bands (ev): -11.2088 -11.2088 -10.6225 -10.6225 -0.5956 -0.5956 0.6238 0.6238 0.9200 0.9200 1.1299 1.1299 1.8072 1.8072 2.0328 2.0328 4.4017 4.4017 4.4923 4.4923 4.6845 4.6845 5.3202 5.3202 5.4622 5.4622 9.4617 9.4617 11.5550 11.5550 k = 0.1296-0.1954-0.3829 ( 2313 PWs) bands (ev): -11.1891 -11.1891 -10.6164 -10.6164 -0.5625 -0.5625 0.5893 0.5893 0.8514 0.8514 1.1089 1.1089 1.7694 1.7694 2.0005 2.0005 4.4039 4.4039 4.5026 4.5026 4.6959 4.6959 5.3093 5.3093 5.4739 5.4739 9.5463 9.5463 11.6544 11.6544 k = 0.1352-0.2039-0.3996 ( 2313 PWs) bands (ev): -11.1689 -11.1689 -10.6104 -10.6104 -0.5289 -0.5289 0.5552 0.5552 0.7812 0.7812 1.0902 1.0902 1.7309 1.7309 1.9674 1.9674 4.4062 4.4062 4.5128 4.5128 4.7069 4.7069 5.2985 5.2985 5.4865 5.4865 9.6287 9.6287 11.7402 11.7402 k = 0.1409-0.2124-0.4162 ( 2311 PWs) bands (ev): -11.1484 -11.1484 -10.6044 -10.6044 -0.4949 -0.4949 0.5218 0.5218 0.7114 0.7114 1.0721 1.0721 1.6918 1.6918 1.9338 1.9338 4.4085 4.4085 4.5228 4.5228 4.7172 4.7172 5.2881 5.2881 5.4998 5.4998 9.7084 9.7084 11.7087 11.7087 k = 0.1465-0.2209-0.4329 ( 2311 PWs) bands (ev): -11.1275 -11.1275 -10.5985 -10.5985 -0.4609 -0.4609 0.4890 0.4890 0.6432 0.6432 1.0539 1.0539 1.6521 1.6521 1.8996 1.8996 4.4109 4.4109 4.5326 4.5326 4.7268 4.7268 5.2781 5.2781 5.5136 5.5136 9.7849 9.7849 11.6634 11.6634 k = 0.1522-0.2294-0.4495 ( 2311 PWs) bands (ev): -11.1062 -11.1062 -10.5926 -10.5926 -0.4272 -0.4272 0.4570 0.4570 0.5775 0.5775 1.0351 1.0351 1.6119 1.6119 1.8652 1.8652 4.4135 4.4135 4.5421 4.5421 4.7356 4.7356 5.2686 5.2686 5.5278 5.5278 9.8576 9.8576 11.6229 11.6229 k = 0.1578-0.2379-0.4662 ( 2301 PWs) bands (ev): -11.0848 -11.0848 -10.5870 -10.5870 -0.3942 -0.3942 0.4256 0.4256 0.5152 0.5152 1.0155 1.0155 1.5712 1.5712 1.8307 1.8307 4.4163 4.4163 4.5515 4.5515 4.7437 4.7437 5.2597 5.2597 5.5421 5.5421 9.9259 9.9259 11.5880 11.5880 k = 0.1634-0.2464-0.4828 ( 2299 PWs) bands (ev): -11.0632 -11.0632 -10.5814 -10.5814 -0.3624 -0.3624 0.3946 0.3946 0.4575 0.4575 0.9951 0.9951 1.5300 1.5300 1.7963 1.7963 4.4192 4.4192 4.5605 4.5605 4.7510 4.7510 5.2515 5.2515 5.5564 5.5564 9.9893 9.9893 11.5590 11.5590 k = 0.1691-0.2549-0.4995 ( 2299 PWs) bands (ev): -11.0414 -11.0414 -10.5761 -10.5761 -0.3325 -0.3325 0.3628 0.3628 0.4063 0.4063 0.9736 0.9736 1.4884 1.4884 1.7622 1.7622 4.4223 4.4223 4.5692 4.5692 4.7574 4.7574 5.2441 5.2441 5.5704 5.5704 10.0475 10.0475 11.5363 11.5363 k = 0.1747-0.2634-0.5161 ( 2305 PWs) bands (ev): -11.0196 -11.0196 -10.5710 -10.5710 -0.3054 -0.3054 0.3283 0.3283 0.3648 0.3648 0.9512 0.9512 1.4464 1.4464 1.7284 1.7284 4.4256 4.4256 4.5776 4.5776 4.7628 4.7628 5.2375 5.2375 5.5840 5.5840 10.1000 10.1000 11.5198 11.5198 k = 0.1803-0.2719-0.5328 ( 2311 PWs) bands (ev): -10.9978 -10.9978 -10.5661 -10.5661 -0.2822 -0.2822 0.2920 0.2920 0.3331 0.3331 0.9278 0.9278 1.4040 1.4040 1.6953 1.6953 4.4291 4.4291 4.5856 4.5856 4.7674 4.7674 5.2319 5.2319 5.5969 5.5969 10.1467 10.1467 11.5096 11.5096 k = 0.1860-0.2804-0.5494 ( 2311 PWs) bands (ev): -10.9760 -10.9760 -10.5616 -10.5616 -0.2641 -0.2641 0.2589 0.2589 0.3075 0.3075 0.9037 0.9037 1.3612 1.3612 1.6628 1.6628 4.4329 4.4329 4.5934 4.5934 4.7712 4.7712 5.2271 5.2271 5.6091 5.6091 10.1874 10.1874 11.5053 11.5053 k = 0.1916-0.2889-0.5661 ( 2313 PWs) bands (ev): -10.9544 -10.9544 -10.5573 -10.5573 -0.2525 -0.2525 0.2324 0.2324 0.2860 0.2860 0.8790 0.8790 1.3181 1.3181 1.6312 1.6312 4.4369 4.4369 4.6008 4.6008 4.7742 4.7742 5.2234 5.2234 5.6204 5.6204 10.2222 10.2222 11.5066 11.5066 k = 0.1972-0.2974-0.5827 ( 2305 PWs) bands (ev): -10.9329 -10.9329 -10.5533 -10.5533 -0.2483 -0.2483 0.2136 0.2136 0.2681 0.2681 0.8539 0.8539 1.2746 1.2746 1.6006 1.6006 4.4412 4.4412 4.6079 4.6079 4.7765 4.7765 5.2206 5.2206 5.6307 5.6307 10.2516 10.2516 11.5127 11.5127 k = 0.2029-0.3059-0.5994 ( 2307 PWs) bands (ev): -10.9116 -10.9116 -10.5497 -10.5497 -0.2514 -0.2514 0.2014 0.2014 0.2548 0.2548 0.8288 0.8288 1.2309 1.2309 1.5710 1.5710 4.4456 4.4456 4.6145 4.6145 4.7781 4.7781 5.2188 5.2188 5.6398 5.6398 10.2758 10.2758 11.5228 11.5228 k = 0.2085-0.3144-0.6160 ( 2307 PWs) bands (ev): -10.8906 -10.8906 -10.5465 -10.5465 -0.2610 -0.2610 0.1929 0.1929 0.2477 0.2477 0.8041 0.8041 1.1870 1.1870 1.5426 1.5426 4.4501 4.4501 4.6208 4.6208 4.7791 4.7791 5.2179 5.2179 5.6476 5.6476 10.2955 10.2955 11.5359 11.5359 k = 0.2141-0.3229-0.6327 ( 2303 PWs) bands (ev): -10.8700 -10.8700 -10.5437 -10.5437 -0.2755 -0.2755 0.1850 0.1850 0.2476 0.2476 0.7805 0.7805 1.1429 1.1429 1.5155 1.5155 4.4549 4.4549 4.6269 4.6269 4.7796 4.7796 5.2178 5.2178 5.6541 5.6541 10.3114 10.3114 11.5511 11.5511 k = 0.2198-0.3314-0.6493 ( 2303 PWs) bands (ev): -10.8498 -10.8498 -10.5412 -10.5412 -0.2929 -0.2929 0.1767 0.1767 0.2531 0.2531 0.7589 0.7589 1.0987 1.0987 1.4896 1.4896 4.4597 4.4597 4.6326 4.6326 4.7797 4.7797 5.2186 5.2186 5.6591 5.6591 10.3240 10.3240 11.5671 11.5671 k = 0.2254-0.3399-0.6660 ( 2301 PWs) bands (ev): -10.8300 -10.8300 -10.5392 -10.5392 -0.3117 -0.3117 0.1685 0.1685 0.2608 0.2608 0.7402 0.7402 1.0544 1.0544 1.4651 1.4651 4.4647 4.4647 4.6380 4.6380 4.7794 4.7794 5.2202 5.2202 5.6627 5.6627 10.3339 10.3339 11.5832 11.5832 k = 0.2310-0.3484-0.6826 ( 2299 PWs) bands (ev): -10.8107 -10.8107 -10.5376 -10.5376 -0.3305 -0.3305 0.1611 0.1611 0.2676 0.2676 0.7258 0.7258 1.0103 1.0103 1.4419 1.4419 4.4697 4.4697 4.6430 4.6430 4.7789 4.7789 5.2226 5.2226 5.6647 5.6647 10.3419 10.3419 11.5982 11.5982 k = 0.2367-0.3569-0.6993 ( 2291 PWs) bands (ev): -10.7919 -10.7919 -10.5365 -10.5365 -0.3483 -0.3483 0.1549 0.1549 0.2709 0.2709 0.7170 0.7170 0.9664 0.9664 1.4201 1.4201 4.4747 4.4747 4.6477 4.6477 4.7782 4.7782 5.2258 5.2258 5.6653 5.6653 10.3482 10.3482 11.6115 11.6115 k = 0.2423-0.3654-0.7159 ( 2291 PWs) bands (ev): -10.7737 -10.7737 -10.5358 -10.5358 -0.3645 -0.3645 0.1501 0.1501 0.2687 0.2687 0.7146 0.7146 0.9227 0.9227 1.3997 1.3997 4.4797 4.4797 4.6521 4.6521 4.7773 4.7773 5.2296 5.2296 5.6643 5.6643 10.3534 10.3534 11.6224 11.6224 k = 0.2479-0.3739-0.7326 ( 2299 PWs) bands (ev): -10.7562 -10.7562 -10.5355 -10.5355 -0.3784 -0.3784 0.1465 0.1465 0.2602 0.2602 0.7191 0.7191 0.8796 0.8796 1.3807 1.3807 4.4846 4.4846 4.6560 4.6560 4.7763 4.7763 5.2341 5.2341 5.6617 5.6617 10.3576 10.3576 11.6304 11.6304 k = 0.2536-0.3824-0.7492 ( 2301 PWs) bands (ev): -10.7393 -10.7393 -10.5357 -10.5357 -0.3897 -0.3897 0.1441 0.1441 0.2455 0.2455 0.7301 0.7301 0.8372 0.8372 1.3631 1.3631 4.4895 4.4895 4.6598 4.6598 4.7751 4.7751 5.2394 5.2394 5.6577 5.6577 10.3612 10.3612 11.6354 11.6354 k = 0.2592-0.3909-0.7659 ( 2297 PWs) bands (ev): -10.7231 -10.7231 -10.5364 -10.5364 -0.3982 -0.3982 0.1421 0.1421 0.2257 0.2257 0.7464 0.7464 0.7959 0.7959 1.3470 1.3470 4.4943 4.4943 4.6632 4.6632 4.7739 4.7739 5.2455 5.2455 5.6523 5.6523 10.3642 10.3642 11.6372 11.6372 k = 0.2649-0.3994-0.7825 ( 2295 PWs) bands (ev): -10.7076 -10.7076 -10.5375 -10.5375 -0.4037 -0.4037 0.1390 0.1390 0.2035 0.2035 0.7517 0.7517 0.7710 0.7710 1.3322 1.3322 4.4990 4.4990 4.6662 4.6662 4.7726 4.7726 5.2523 5.2523 5.6455 5.6455 10.3667 10.3667 11.6360 11.6360 k = 0.2705-0.4078-0.7992 ( 2299 PWs) bands (ev): -10.6929 -10.6929 -10.5390 -10.5390 -0.4062 -0.4062 0.1306 0.1306 0.1837 0.1837 0.7144 0.7144 0.7934 0.7934 1.3188 1.3188 4.5035 4.5035 4.6689 4.6689 4.7711 4.7711 5.2598 5.2598 5.6375 5.6375 10.3686 10.3686 11.6321 11.6321 k = 0.2761-0.4163-0.8158 ( 2299 PWs) bands (ev): -10.6790 -10.6790 -10.5410 -10.5410 -0.4056 -0.4056 0.1108 0.1108 0.1733 0.1733 0.6770 0.6770 0.8197 0.8197 1.3068 1.3068 4.5079 4.5079 4.6712 4.6712 4.7696 4.7696 5.2681 5.2681 5.6284 5.6284 10.3698 10.3698 11.6261 11.6261 k = 0.2818-0.4248-0.8325 ( 2297 PWs) bands (ev): -10.6658 -10.6658 -10.5434 -10.5434 -0.4020 -0.4020 0.0814 0.0814 0.1708 0.1708 0.6416 0.6416 0.8475 0.8475 1.2961 1.2961 4.5121 4.5121 4.6731 4.6731 4.7679 4.7679 5.2772 5.2772 5.6183 5.6183 10.3701 10.3701 11.6185 11.6185 k = 0.2874-0.4333-0.8491 ( 2303 PWs) bands (ev): -10.6534 -10.6534 -10.5462 -10.5462 -0.3956 -0.3956 0.0476 0.0476 0.1711 0.1711 0.6090 0.6090 0.8762 0.8762 1.2868 1.2868 4.5161 4.5161 4.6744 4.6744 4.7661 4.7661 5.2871 5.2871 5.6072 5.6072 10.3692 10.3692 11.6101 11.6101 k = 0.2930-0.4418-0.8658 ( 2293 PWs) bands (ev): -10.6418 -10.6418 -10.5494 -10.5494 -0.3868 -0.3868 0.0123 0.0123 0.1717 0.1717 0.5801 0.5801 0.9051 0.9051 1.2788 1.2788 4.5199 4.5199 4.6754 4.6754 4.7642 4.7642 5.2979 5.2979 5.5955 5.5955 10.3668 10.3668 11.6016 11.6016 k = 0.2987-0.4503-0.8824 ( 2293 PWs) bands (ev): -10.6311 -10.6311 -10.5530 -10.5530 -0.3762 -0.3762 -0.0228 -0.0228 0.1707 0.1707 0.5556 0.5556 0.9339 0.9339 1.2721 1.2721 4.5234 4.5234 4.6757 4.6757 4.7623 4.7623 5.3095 5.3095 5.5832 5.5832 10.3626 10.3626 11.5939 11.5939 k = 0.3043-0.4588-0.8991 ( 2299 PWs) bands (ev): -10.6211 -10.6211 -10.5569 -10.5569 -0.3648 -0.3648 -0.0561 -0.0561 0.1670 0.1670 0.5365 0.5365 0.9622 0.9622 1.2665 1.2665 4.5265 4.5265 4.6754 4.6754 4.7603 4.7603 5.3219 5.3219 5.5703 5.5703 10.3560 10.3560 11.5878 11.5878 k = 0.3099-0.4673-0.9157 ( 2299 PWs) bands (ev): -10.6119 -10.6119 -10.5612 -10.5612 -0.3545 -0.3545 -0.0855 -0.0855 0.1596 0.1596 0.5238 0.5238 0.9899 0.9899 1.2622 1.2622 4.5291 4.5291 4.6745 4.6745 4.7584 4.7584 5.3351 5.3351 5.5573 5.5573 10.3468 10.3468 11.5842 11.5842 k = 0.3156-0.4758-0.9324 ( 2297 PWs) bands (ev): -10.6035 -10.6035 -10.5658 -10.5658 -0.3484 -0.3484 -0.1076 -0.1076 0.1478 0.1478 0.5179 0.5179 1.0167 1.0167 1.2591 1.2591 4.5310 4.5310 4.6731 4.6731 4.7568 4.7568 5.3490 5.3490 5.5442 5.5442 10.3344 10.3344 11.5837 11.5837 k = 0.3212-0.4843-0.9490 ( 2297 PWs) bands (ev): -10.5959 -10.5959 -10.5707 -10.5707 -0.3501 -0.3501 -0.1186 -0.1186 0.1318 0.1318 0.5186 0.5186 1.0426 1.0426 1.2571 1.2571 4.5320 4.5320 4.6713 4.6713 4.7553 4.7553 5.3637 5.3637 5.5312 5.5312 10.3185 10.3185 11.5870 11.5870 k = 0.3268-0.4928-0.9657 ( 2293 PWs) bands (ev): -10.5891 -10.5891 -10.5758 -10.5758 -0.3624 -0.3624 -0.1158 -0.1158 0.1121 0.1121 0.5253 0.5253 1.0673 1.0673 1.2562 1.2562 4.5320 4.5320 4.6693 4.6693 4.7542 4.7542 5.3790 5.3790 5.5184 5.5184 10.2988 10.2988 11.5947 11.5947 k = 0.3325-0.5013-0.9823 ( 2293 PWs) bands (ev): -10.5832 -10.5832 -10.5810 -10.5810 -0.3844 -0.3844 -0.1001 -0.1001 0.0895 0.0895 0.5373 0.5373 1.0909 1.0909 1.2563 1.2563 4.5305 4.5305 4.6674 4.6674 4.7533 4.7533 5.3949 5.3949 5.5061 5.5061 10.2751 10.2751 11.6072 11.6072 k = 0.3381-0.5098-0.9990 ( 2293 PWs) bands (ev): -10.5869 -10.5869 -10.5775 -10.5775 -0.4132 -0.4132 -0.0748 -0.0748 0.0653 0.0653 0.5536 0.5536 1.1132 1.1132 1.2574 1.2574 4.5273 4.5273 4.6657 4.6657 4.7526 4.7526 5.4112 5.4112 5.4943 5.4943 10.2473 10.2473 11.6247 11.6247 k = 0.3437-0.5183-1.0156 ( 2293 PWs) bands (ev): -10.5926 -10.5926 -10.5728 -10.5728 -0.4461 -0.4461 -0.0442 -0.0442 0.0419 0.0419 0.5733 0.5733 1.1342 1.1342 1.2594 1.2594 4.5222 4.5222 4.6646 4.6646 4.7522 4.7522 5.4279 5.4279 5.4834 5.4834 10.2154 10.2154 11.6473 11.6473 k = 0.6563-0.3676-0.9233 ( 2293 PWs) bands (ev): -10.5926 -10.5926 -10.5728 -10.5728 -0.4461 -0.4461 -0.0442 -0.0442 0.0419 0.0419 0.5733 0.5733 1.1342 1.1342 1.2594 1.2594 4.5222 4.5222 4.6646 4.6646 4.7522 4.7522 5.4279 5.4279 5.4834 5.4834 10.2154 10.2154 11.6473 11.6473 k = 0.6507-0.3491-0.9233 ( 2297 PWs) bands (ev): -10.5985 -10.5985 -10.5687 -10.5687 -0.4809 -0.4809 -0.0212 -0.0212 0.0306 0.0306 0.5954 0.5954 1.1538 1.1538 1.2623 1.2623 4.5150 4.5150 4.6643 4.6643 4.7520 4.7520 5.4445 5.4445 5.4737 5.4737 10.1799 10.1799 11.6746 11.6746 k = 0.6451-0.3305-0.9233 ( 2296 PWs) bands (ev): -10.6045 -10.6045 -10.5653 -10.5653 -0.5167 -0.5167 -0.0311 -0.0311 0.0563 0.0563 0.6197 0.6197 1.1720 1.1720 1.2659 1.2659 4.5058 4.5058 4.6648 4.6648 4.7521 4.7521 5.4587 5.4587 5.4677 5.4677 10.1406 10.1406 11.7066 11.7066 k = 0.6395-0.3120-0.9233 ( 2296 PWs) bands (ev): -10.6105 -10.6105 -10.5624 -10.5624 -0.5528 -0.5528 -0.0554 -0.0554 0.0998 0.0998 0.6456 0.6456 1.1890 1.1890 1.2702 1.2702 4.4945 4.4945 4.6661 4.6661 4.7524 4.7524 5.4553 5.4553 5.4805 5.4805 10.0978 10.0978 11.7417 11.7417 k = 0.6339-0.2935-0.9233 ( 2300 PWs) bands (ev): -10.6167 -10.6167 -10.5600 -10.5600 -0.5888 -0.5888 -0.0821 -0.0821 0.1488 0.1488 0.6727 0.6727 1.2047 1.2047 1.2752 1.2752 4.4812 4.4812 4.6681 4.6681 4.7529 4.7529 5.4491 5.4491 5.4975 5.4975 10.0517 10.0517 11.7127 11.7127 k = 0.6284-0.2750-0.9233 ( 2298 PWs) bands (ev): -10.6228 -10.6228 -10.5581 -10.5581 -0.6244 -0.6244 -0.1091 -0.1091 0.2011 0.2011 0.7008 0.7008 1.2191 1.2191 1.2806 1.2806 4.4663 4.4663 4.6706 4.6706 4.7536 4.7536 5.4440 5.4440 5.5147 5.5147 10.0028 10.0028 11.6192 11.6192 k = 0.6228-0.2565-0.9233 ( 2298 PWs) bands (ev): -10.6290 -10.6290 -10.5567 -10.5567 -0.6593 -0.6593 -0.1358 -0.1358 0.2559 0.2559 0.7295 0.7295 1.2323 1.2323 1.2866 1.2866 4.4498 4.4498 4.6735 4.6735 4.7546 4.7546 5.4402 5.4402 5.5318 5.5318 9.9513 9.9513 11.5240 11.5240 k = 0.6172-0.2380-0.9233 ( 2300 PWs) bands (ev): -10.6351 -10.6351 -10.5557 -10.5557 -0.6933 -0.6933 -0.1620 -0.1620 0.3128 0.3128 0.7586 0.7586 1.2444 1.2444 1.2928 1.2928 4.4319 4.4319 4.6766 4.6766 4.7558 4.7558 5.4379 5.4379 5.5488 5.5488 9.8976 9.8976 11.4287 11.4287 k = 0.6116-0.2195-0.9233 ( 2298 PWs) bands (ev): -10.6412 -10.6412 -10.5551 -10.5551 -0.7263 -0.7263 -0.1875 -0.1875 0.3712 0.3712 0.7880 0.7880 1.2553 1.2553 1.2993 1.2993 4.4128 4.4128 4.6798 4.6798 4.7574 4.7574 5.4371 5.4371 5.5654 5.5654 9.8422 9.8422 11.3337 11.3337 k = 0.6060-0.2010-0.9233 ( 2304 PWs) bands (ev): -10.6471 -10.6471 -10.5548 -10.5548 -0.7582 -0.7582 -0.2121 -0.2121 0.4308 0.4308 0.8173 0.8173 1.2651 1.2651 1.3059 1.3059 4.3926 4.3926 4.6828 4.6828 4.7593 4.7593 5.4377 5.4377 5.5816 5.5816 9.7853 9.7853 11.2393 11.2393 k = 0.6004-0.1825-0.9233 ( 2300 PWs) bands (ev): -10.6530 -10.6530 -10.5548 -10.5548 -0.7889 -0.7889 -0.2358 -0.2358 0.4913 0.4913 0.8465 0.8465 1.2739 1.2739 1.3124 1.3124 4.3715 4.3715 4.6858 4.6858 4.7616 4.7616 5.4399 5.4399 5.5974 5.5974 9.7275 9.7275 11.1458 11.1458 k = 0.5949-0.1640-0.9233 ( 2308 PWs) bands (ev): -10.6587 -10.6587 -10.5551 -10.5551 -0.8184 -0.8184 -0.2585 -0.2585 0.5523 0.5523 0.8755 0.8755 1.2818 1.2818 1.3187 1.3187 4.3497 4.3497 4.6886 4.6886 4.7641 4.7641 5.4435 5.4435 5.6126 5.6126 9.6692 9.6692 11.0536 11.0536 k = 0.5893-0.1454-0.9233 ( 2304 PWs) bands (ev): -10.6642 -10.6642 -10.5556 -10.5556 -0.8464 -0.8464 -0.2801 -0.2801 0.6134 0.6134 0.9040 0.9040 1.2889 1.2889 1.3247 1.3247 4.3274 4.3274 4.6912 4.6912 4.7670 4.7670 5.4484 5.4484 5.6272 5.6272 9.6109 9.6109 10.9632 10.9632 k = 0.5837-0.1269-0.9233 ( 2304 PWs) bands (ev): -10.6695 -10.6695 -10.5562 -10.5562 -0.8730 -0.8730 -0.3006 -0.3006 0.6742 0.6742 0.9321 0.9321 1.2952 1.2952 1.3302 1.3302 4.3046 4.3046 4.6935 4.6935 4.7701 4.7701 5.4546 5.4546 5.6412 5.6412 9.5529 9.5529 10.8748 10.8748 k = 0.5781-0.1084-0.9233 ( 2310 PWs) bands (ev): -10.6747 -10.6747 -10.5570 -10.5570 -0.8982 -0.8982 -0.3199 -0.3199 0.7343 0.7343 0.9596 0.9596 1.3008 1.3008 1.3351 1.3351 4.2816 4.2816 4.6956 4.6956 4.7733 4.7733 5.4619 5.4619 5.6544 5.6544 9.4958 9.4958 10.7889 10.7889 k = 0.5725-0.0899-0.9233 ( 2308 PWs) bands (ev): -10.6795 -10.6795 -10.5579 -10.5579 -0.9218 -0.9218 -0.3381 -0.3381 0.7932 0.7932 0.9864 0.9864 1.3057 1.3057 1.3394 1.3394 4.2586 4.2586 4.6976 4.6976 4.7767 4.7767 5.4703 5.4703 5.6669 5.6669 9.4400 9.4400 10.7059 10.7059 k = 0.5670-0.0714-0.9233 ( 2304 PWs) bands (ev): -10.6841 -10.6841 -10.5589 -10.5589 -0.9438 -0.9438 -0.3550 -0.3550 0.8504 0.8504 1.0125 1.0125 1.3100 1.3100 1.3430 1.3430 4.2356 4.2356 4.6995 4.6995 4.7802 4.7802 5.4794 5.4794 5.6786 5.6786 9.3860 9.3860 10.6264 10.6264 k = 0.5614-0.0529-0.9233 ( 2304 PWs) bands (ev): -10.6884 -10.6884 -10.5600 -10.5600 -0.9642 -0.9642 -0.3706 -0.3706 0.9055 0.9055 1.0379 1.0379 1.3136 1.3136 1.3458 1.3458 4.2131 4.2131 4.7012 4.7012 4.7836 4.7836 5.4891 5.4891 5.6894 5.6894 9.3344 9.3344 10.5507 10.5507 k = 0.5558-0.0344-0.9233 ( 2300 PWs) bands (ev): -10.6924 -10.6924 -10.5610 -10.5610 -0.9829 -0.9829 -0.3850 -0.3850 0.9579 0.9579 1.0625 1.0625 1.3167 1.3167 1.3478 1.3478 4.1911 4.1911 4.7027 4.7027 4.7869 4.7869 5.4993 5.4993 5.6994 5.6994 9.2854 9.2854 10.4795 10.4795 k = 0.5502-0.0159-0.9233 ( 2300 PWs) bands (ev): -10.6961 -10.6961 -10.5620 -10.5620 -1.0000 -1.0000 -0.3980 -0.3980 1.0068 1.0068 1.0863 1.0863 1.3192 1.3192 1.3490 1.3490 4.1700 4.1700 4.7041 4.7041 4.7901 4.7901 5.5095 5.5095 5.7085 5.7085 9.2396 9.2396 10.4130 10.4130 k = 0.5446 0.0026-0.9233 ( 2306 PWs) bands (ev): -10.6994 -10.6994 -10.5630 -10.5630 -1.0153 -1.0153 -0.4097 -0.4097 1.0515 1.0515 1.1095 1.1095 1.3211 1.3211 1.3495 1.3495 4.1499 4.1499 4.7054 4.7054 4.7930 4.7930 5.5196 5.5196 5.7166 5.7166 9.1974 9.1974 10.3520 10.3520 k = 0.5391 0.0212-0.9233 ( 2302 PWs) bands (ev): -10.7024 -10.7024 -10.5639 -10.5639 -1.0289 -1.0289 -0.4201 -0.4201 1.0910 1.0910 1.1323 1.1323 1.3226 1.3226 1.3494 1.3494 4.1314 4.1314 4.7066 4.7066 4.7957 4.7957 5.5294 5.5294 5.7238 5.7238 9.1592 9.1592 10.2967 10.2967 k = 0.5335 0.0397-0.9233 ( 2304 PWs) bands (ev): -10.7050 -10.7050 -10.5648 -10.5648 -1.0407 -1.0407 -0.4291 -0.4291 1.1241 1.1241 1.1554 1.1554 1.3236 1.3236 1.3487 1.3487 4.1145 4.1145 4.7077 4.7077 4.7981 4.7981 5.5385 5.5385 5.7301 5.7301 9.1253 9.1253 10.2478 10.2478 k = 0.5279 0.0582-0.9233 ( 2316 PWs) bands (ev): -10.7072 -10.7072 -10.5655 -10.5655 -1.0507 -1.0507 -0.4368 -0.4368 1.1501 1.1501 1.1784 1.1784 1.3243 1.3243 1.3478 1.3478 4.0995 4.0995 4.7086 4.7086 4.8002 4.8002 5.5466 5.5466 5.7353 5.7353 9.0961 9.0961 10.2056 10.2056 k = 0.5223 0.0767-0.9233 ( 2320 PWs) bands (ev): -10.7091 -10.7091 -10.5662 -10.5662 -1.0590 -1.0590 -0.4431 -0.4431 1.1705 1.1705 1.1990 1.1990 1.3250 1.3250 1.3466 1.3466 4.0868 4.0868 4.7093 4.7093 4.8019 4.8019 5.5537 5.5537 5.7397 5.7397 9.0718 9.0718 10.1705 10.1705 k = 0.5167 0.0952-0.9233 ( 2320 PWs) bands (ev): -10.7105 -10.7105 -10.5667 -10.5667 -1.0654 -1.0654 -0.4480 -0.4480 1.1870 1.1870 1.2149 1.2149 1.3261 1.3261 1.3454 1.3454 4.0767 4.0767 4.7099 4.7099 4.8033 4.8033 5.5595 5.5595 5.7431 5.7431 9.0526 9.0526 10.1428 10.1428 k = 0.5112 0.1137-0.9233 ( 2322 PWs) bands (ev): -10.7115 -10.7115 -10.5671 -10.5671 -1.0700 -1.0700 -0.4515 -0.4515 1.1999 1.1999 1.2248 1.2248 1.3276 1.3276 1.3442 1.3442 4.0693 4.0693 4.7104 4.7104 4.8043 4.8043 5.5637 5.5637 5.7455 5.7455 9.0388 9.0388 10.1228 10.1228 k = 0.5056 0.1322-0.9233 ( 2324 PWs) bands (ev): -10.7121 -10.7121 -10.5673 -10.5673 -1.0727 -1.0727 -0.4536 -0.4536 1.2089 1.2089 1.2293 1.2293 1.3291 1.3291 1.3432 1.3432 4.0647 4.0647 4.7106 4.7106 4.8049 4.8049 5.5663 5.5663 5.7469 5.7469 9.0305 9.0305 10.1108 10.1108 k = 0.5000 0.1507-0.9233 ( 2320 PWs) bands (ev): -10.7123 -10.7123 -10.5674 -10.5674 -1.0736 -1.0736 -0.4543 -0.4543 1.2123 1.2123 1.2304 1.2304 1.3297 1.3297 1.3428 1.3428 4.0633 4.0633 4.7108 4.7108 4.8051 4.8051 5.5672 5.5672 5.7474 5.7474 9.0277 9.0277 10.1067 10.1067 k = 0.5000 0.1507-0.9233 ( 2320 PWs) bands (ev): -10.7123 -10.7123 -10.5674 -10.5674 -1.0736 -1.0736 -0.4543 -0.4543 1.2123 1.2123 1.2304 1.2304 1.3297 1.3297 1.3428 1.3428 4.0633 4.0633 4.7108 4.7108 4.8051 4.8051 5.5672 5.5672 5.7474 5.7474 9.0277 9.0277 10.1067 10.1067 k = 0.5156 0.1554-0.9141 ( 2324 PWs) bands (ev): -10.7121 -10.7121 -10.5677 -10.5677 -1.0730 -1.0730 -0.4536 -0.4536 1.2099 1.2099 1.2325 1.2325 1.3288 1.3288 1.3423 1.3423 4.0635 4.0635 4.7107 4.7107 4.8051 4.8051 5.5669 5.5669 5.7464 5.7464 9.0297 9.0297 10.1102 10.1102 k = 0.5313 0.1602-0.9049 ( 2326 PWs) bands (ev): -10.7116 -10.7116 -10.5686 -10.5686 -1.0709 -1.0709 -0.4515 -0.4515 1.2046 1.2046 1.2370 1.2370 1.3258 1.3258 1.3411 1.3411 4.0642 4.0642 4.7107 4.7107 4.8050 4.8050 5.5659 5.5659 5.7434 5.7434 9.0358 9.0358 10.1205 10.1205 k = 0.5469 0.1649-0.8956 ( 2324 PWs) bands (ev): -10.7106 -10.7106 -10.5702 -10.5702 -1.0674 -1.0674 -0.4481 -0.4481 1.1982 1.1982 1.2418 1.2418 1.3205 1.3205 1.3396 1.3396 4.0654 4.0654 4.7106 4.7106 4.8051 4.8051 5.5644 5.5644 5.7385 5.7385 9.0459 9.0459 10.1375 10.1375 k = 0.5625 0.1696-0.8864 ( 2320 PWs) bands (ev): -10.7092 -10.7092 -10.5724 -10.5724 -1.0626 -1.0626 -0.4433 -0.4433 1.1913 1.1913 1.2460 1.2460 1.3128 1.3128 1.3382 1.3382 4.0672 4.0672 4.7105 4.7105 4.8051 4.8051 5.5624 5.5624 5.7318 5.7318 9.0600 9.0600 10.1611 10.1611 k = 0.5781 0.1743-0.8772 ( 2320 PWs) bands (ev): -10.7075 -10.7075 -10.5752 -10.5752 -1.0564 -1.0564 -0.4372 -0.4372 1.1842 1.1842 1.2491 1.2491 1.3030 1.3030 1.3372 1.3372 4.0694 4.0694 4.7103 4.7103 4.8051 4.8051 5.5597 5.5597 5.7233 5.7233 9.0780 9.0780 10.1910 10.1910 k = 0.5938 0.1790-0.8679 ( 2318 PWs) bands (ev): -10.7054 -10.7054 -10.5786 -10.5786 -1.0488 -1.0488 -0.4298 -0.4298 1.1769 1.1769 1.2500 1.2500 1.2915 1.2915 1.3370 1.3370 4.0720 4.0720 4.7102 4.7102 4.8052 4.8052 5.5565 5.5565 5.7134 5.7134 9.0998 9.0998 10.2268 10.2268 k = 0.6094 0.1837-0.8587 ( 2314 PWs) bands (ev): -10.7030 -10.7030 -10.5825 -10.5825 -1.0400 -1.0400 -0.4213 -0.4213 1.1694 1.1694 1.2475 1.2475 1.2796 1.2796 1.3380 1.3380 4.0751 4.0751 4.7100 4.7100 4.8053 4.8053 5.5528 5.5528 5.7022 5.7022 9.1253 9.1253 10.2682 10.2682 k = 0.6250 0.1884-0.8495 ( 2314 PWs) bands (ev): -10.7002 -10.7002 -10.5871 -10.5871 -1.0298 -1.0298 -0.4115 -0.4115 1.1616 1.1616 1.2393 1.2393 1.2693 1.2693 1.3404 1.3404 4.0785 4.0785 4.7098 4.7098 4.8053 4.8053 5.5485 5.5485 5.6898 5.6898 9.1545 9.1545 10.3146 10.3146 k = 0.6406 0.1931-0.8403 ( 2312 PWs) bands (ev): -10.6970 -10.6970 -10.5922 -10.5922 -1.0183 -1.0183 -0.4007 -0.4007 1.1533 1.1533 1.2250 1.2250 1.2617 1.2617 1.3442 1.3442 4.0822 4.0822 4.7097 4.7097 4.8055 4.8055 5.5439 5.5439 5.6765 5.6765 9.1871 9.1871 10.3655 10.3655 k = 0.6563 0.1978-0.8310 ( 2312 PWs) bands (ev): -10.6936 -10.6936 -10.5978 -10.5978 -1.0055 -1.0055 -0.3889 -0.3889 1.1440 1.1440 1.2069 1.2069 1.2552 1.2552 1.3493 1.3493 4.0863 4.0863 4.7095 4.7095 4.8056 4.8056 5.5389 5.5389 5.6626 5.6626 9.2229 9.2229 10.4203 10.4203 k = 0.6563 0.1978-0.8310 ( 2312 PWs) bands (ev): -10.6936 -10.6936 -10.5978 -10.5978 -1.0055 -1.0055 -0.3889 -0.3889 1.1440 1.1440 1.2069 1.2069 1.2552 1.2552 1.3493 1.3493 4.0863 4.0863 4.7095 4.7095 4.8056 4.8056 5.5389 5.5389 5.6626 5.6626 9.2229 9.2229 10.4203 10.4203 k = 0.6530 0.1969-0.8118 ( 2306 PWs) bands (ev): -10.6933 -10.6933 -10.6051 -10.6051 -0.9973 -0.9973 -0.3839 -0.3839 1.1522 1.1522 1.2095 1.2095 1.2624 1.2624 1.3489 1.3489 4.0861 4.0861 4.7087 4.7087 4.8049 4.8049 5.5386 5.5386 5.6500 5.6500 9.2313 9.2313 10.4452 10.4452 k = 0.6497 0.1959-0.7926 ( 2308 PWs) bands (ev): -10.6944 -10.6944 -10.6127 -10.6127 -0.9854 -0.9854 -0.3775 -0.3775 1.1577 1.1577 1.2081 1.2081 1.2733 1.2733 1.3522 1.3522 4.0867 4.0867 4.7076 4.7076 4.8040 4.8040 5.5378 5.5378 5.6360 5.6360 9.2436 9.2436 10.4726 10.4726 k = 0.6465 0.1949-0.7733 ( 2310 PWs) bands (ev): -10.6970 -10.6970 -10.6206 -10.6206 -0.9699 -0.9699 -0.3694 -0.3694 1.1593 1.1593 1.2080 1.2080 1.2833 1.2833 1.3601 1.3601 4.0879 4.0879 4.7063 4.7063 4.8029 4.8029 5.5366 5.5366 5.6208 5.6208 9.2597 9.2597 10.5024 10.5024 k = 0.6432 0.1939-0.7541 ( 2310 PWs) bands (ev): -10.7012 -10.7012 -10.6286 -10.6286 -0.9508 -0.9508 -0.3599 -0.3599 1.1564 1.1564 1.2109 1.2109 1.2913 1.2913 1.3723 1.3723 4.0899 4.0899 4.7048 4.7048 4.8016 4.8016 5.5350 5.5350 5.6045 5.6045 9.2795 9.2795 10.5345 10.5345 k = 0.6400 0.1929-0.7348 ( 2307 PWs) bands (ev): -10.7070 -10.7070 -10.6368 -10.6368 -0.9284 -0.9284 -0.3489 -0.3489 1.1502 1.1502 1.2158 1.2158 1.2983 1.2983 1.3874 1.3874 4.0926 4.0926 4.7031 4.7031 4.8002 4.8002 5.5330 5.5330 5.5872 5.5872 9.3029 9.3029 10.5690 10.5690 k = 0.6367 0.1920-0.7156 ( 2308 PWs) bands (ev): -10.7143 -10.7143 -10.6449 -10.6449 -0.9027 -0.9027 -0.3363 -0.3363 1.1424 1.1424 1.2211 1.2211 1.3058 1.3058 1.4042 1.4042 4.0961 4.0961 4.7011 4.7011 4.7987 4.7987 5.5305 5.5305 5.5691 5.5691 9.3297 9.3297 10.6056 10.6056 k = 0.6335 0.1910-0.6964 ( 2306 PWs) bands (ev): -10.7231 -10.7231 -10.6530 -10.6530 -0.8738 -0.8738 -0.3222 -0.3222 1.1337 1.1337 1.2258 1.2258 1.3149 1.3149 1.4218 1.4218 4.1002 4.1002 4.6988 4.6988 4.7970 4.7970 5.5273 5.5273 5.5507 5.5507 9.3598 9.3598 10.6443 10.6443 k = 0.6302 0.1900-0.6771 ( 2301 PWs) bands (ev): -10.7333 -10.7333 -10.6612 -10.6612 -0.8420 -0.8420 -0.3067 -0.3067 1.1248 1.1248 1.2293 1.2293 1.3260 1.3260 1.4396 1.4396 4.1050 4.1050 4.6962 4.6962 4.7952 4.7952 5.5216 5.5216 5.5339 5.5339 9.3928 9.3928 10.6850 10.6850 k = 0.6270 0.1890-0.6579 ( 2301 PWs) bands (ev): -10.7448 -10.7448 -10.6694 -10.6694 -0.8074 -0.8074 -0.2898 -0.2898 1.1159 1.1159 1.2317 1.2317 1.3393 1.3393 1.4572 1.4572 4.1105 4.1105 4.6933 4.6933 4.7932 4.7932 5.5069 5.5069 5.5254 5.5254 9.4285 9.4285 10.7276 10.7276 k = 0.6237 0.1880-0.6387 ( 2299 PWs) bands (ev): -10.7574 -10.7574 -10.6778 -10.6778 -0.7702 -0.7702 -0.2715 -0.2715 1.1072 1.1072 1.2332 1.2332 1.3545 1.3545 1.4746 1.4746 4.1165 4.1165 4.6900 4.6900 4.7910 4.7910 5.4874 5.4874 5.5211 5.5211 9.4665 9.4665 10.7719 10.7719 k = 0.6204 0.1870-0.6194 ( 2299 PWs) bands (ev): -10.7710 -10.7710 -10.6864 -10.6864 -0.7308 -0.7308 -0.2519 -0.2519 1.0990 1.0990 1.2340 1.2340 1.3713 1.3713 1.4915 1.4915 4.1232 4.1232 4.6864 4.6864 4.7887 4.7887 5.4669 5.4669 5.5174 5.5174 9.5064 9.5064 10.8177 10.8177 k = 0.6172 0.1861-0.6002 ( 2301 PWs) bands (ev): -10.7854 -10.7854 -10.6952 -10.6952 -0.6892 -0.6892 -0.2309 -0.2309 1.0916 1.0916 1.2344 1.2344 1.3896 1.3896 1.5080 1.5080 4.1304 4.1304 4.6824 4.6824 4.7862 4.7862 5.4462 5.4462 5.5137 5.5137 9.5478 9.5478 10.8649 10.8649 k = 0.6139 0.1851-0.5810 ( 2303 PWs) bands (ev): -10.8006 -10.8006 -10.7043 -10.7043 -0.6459 -0.6459 -0.2088 -0.2088 1.0850 1.0850 1.2345 1.2345 1.4089 1.4089 1.5240 1.5240 4.1381 4.1381 4.6779 4.6779 4.7836 4.7836 5.4256 5.4256 5.5101 5.5101 9.5902 9.5902 10.9132 10.9132 k = 0.6107 0.1841-0.5617 ( 2307 PWs) bands (ev): -10.8163 -10.8163 -10.7136 -10.7136 -0.6012 -0.6012 -0.1854 -0.1854 1.0796 1.0796 1.2346 1.2346 1.4292 1.4292 1.5395 1.5395 4.1461 4.1461 4.6730 4.6730 4.7808 4.7808 5.4052 5.4052 5.5065 5.5065 9.6331 9.6331 10.9626 10.9626 k = 0.6074 0.1831-0.5425 ( 2305 PWs) bands (ev): -10.8325 -10.8325 -10.7232 -10.7232 -0.5554 -0.5554 -0.1610 -0.1610 1.0757 1.0757 1.2346 1.2346 1.4501 1.4501 1.5544 1.5544 4.1547 4.1547 4.6676 4.6676 4.7779 4.7779 5.3854 5.3854 5.5030 5.5030 9.6758 9.6758 11.0126 11.0126 k = 0.6042 0.1821-0.5232 ( 2303 PWs) bands (ev): -10.8491 -10.8491 -10.7331 -10.7331 -0.5090 -0.5090 -0.1354 -0.1354 1.0736 1.0736 1.2347 1.2347 1.4716 1.4716 1.5689 1.5689 4.1636 4.1636 4.6618 4.6618 4.7747 4.7747 5.3662 5.3662 5.4996 5.4996 9.7177 9.7177 11.0629 11.0629 k = 0.6009 0.1812-0.5040 ( 2303 PWs) bands (ev): -10.8660 -10.8660 -10.7431 -10.7431 -0.4624 -0.4624 -0.1088 -0.1088 1.0735 1.0735 1.2348 1.2348 1.4932 1.4932 1.5831 1.5831 4.1728 4.1728 4.6553 4.6553 4.7713 4.7713 5.3480 5.3480 5.4964 5.4964 9.7580 9.7580 11.1132 11.1132 k = 0.5977 0.1802-0.4848 ( 2299 PWs) bands (ev): -10.8832 -10.8832 -10.7534 -10.7534 -0.4161 -0.4161 -0.0811 -0.0811 1.0760 1.0760 1.2350 1.2350 1.5145 1.5145 1.5972 1.5972 4.1822 4.1822 4.6483 4.6483 4.7676 4.7676 5.3308 5.3308 5.4933 5.4933 9.7962 9.7962 11.1629 11.1629 k = 0.5944 0.1792-0.4655 ( 2295 PWs) bands (ev): -10.9005 -10.9005 -10.7638 -10.7638 -0.3707 -0.3707 -0.0523 -0.0523 1.0813 1.0813 1.2354 1.2354 1.5350 1.5350 1.6117 1.6117 4.1918 4.1918 4.6407 4.6407 4.7636 4.7636 5.3148 5.3148 5.4905 5.4905 9.8315 9.8315 11.2114 11.2114 k = 0.5911 0.1782-0.4463 ( 2299 PWs) bands (ev): -10.9179 -10.9179 -10.7744 -10.7744 -0.3269 -0.3269 -0.0224 -0.0224 1.0898 1.0898 1.2358 1.2358 1.5539 1.5539 1.6273 1.6273 4.2014 4.2014 4.6324 4.6324 4.7593 4.7593 5.3003 5.3003 5.4879 5.4879 9.8633 9.8633 11.2575 11.2575 k = 0.5879 0.1772-0.4271 ( 2303 PWs) bands (ev): -10.9354 -10.9354 -10.7850 -10.7850 -0.2851 -0.2851 0.0088 0.0088 1.1019 1.1019 1.2364 1.2364 1.5701 1.5701 1.6446 1.6446 4.2111 4.2111 4.6235 4.6235 4.7545 4.7545 5.2875 5.2875 5.4857 5.4857 9.8908 9.8908 11.3001 11.3001 k = 0.5846 0.1762-0.4078 ( 2303 PWs) bands (ev): -10.9527 -10.9527 -10.7956 -10.7956 -0.2462 -0.2462 0.0413 0.0413 1.1178 1.1178 1.2372 1.2372 1.5832 1.5832 1.6643 1.6643 4.2209 4.2209 4.6140 4.6140 4.7492 4.7492 5.2766 5.2766 5.4837 5.4837 9.9134 9.9134 11.3375 11.3375 k = 0.5814 0.1753-0.3886 ( 2304 PWs) bands (ev): -10.9700 -10.9700 -10.8063 -10.8063 -0.2105 -0.2105 0.0753 0.0753 1.1378 1.1378 1.2382 1.2382 1.5929 1.5929 1.6862 1.6862 4.2305 4.2305 4.6037 4.6037 4.7433 4.7433 5.2677 5.2677 5.4822 5.4822 9.9309 9.9309 11.3675 11.3675 k = 0.5781 0.1743-0.3694 ( 2304 PWs) bands (ev): -10.9872 -10.9872 -10.8169 -10.8169 -0.1786 -0.1786 0.1108 0.1108 1.1617 1.1617 1.2397 1.2397 1.5996 1.5996 1.7100 1.7100 4.2401 4.2401 4.5928 4.5928 4.7369 4.7369 5.2610 5.2610 5.4811 5.4811 9.9427 9.9427 11.3876 11.3876 k = 0.5749 0.1733-0.3501 ( 2301 PWs) bands (ev): -11.0040 -11.0040 -10.8274 -10.8274 -0.1508 -0.1508 0.1478 0.1478 1.1888 1.1888 1.2425 1.2425 1.6036 1.6036 1.7351 1.7351 4.2494 4.2494 4.5814 4.5814 4.7296 4.7296 5.2567 5.2567 5.4804 5.4804 9.9488 9.9488 11.3952 11.3952 k = 0.5716 0.1723-0.3309 ( 2301 PWs) bands (ev): -11.0207 -11.0207 -10.8378 -10.8378 -0.1270 -0.1270 0.1861 0.1861 1.2153 1.2153 1.2502 1.2502 1.6054 1.6054 1.7610 1.7610 4.2586 4.2586 4.5692 4.5692 4.7216 4.7216 5.2548 5.2548 5.4801 5.4801 9.9490 9.9490 11.3881 11.3881 k = 0.5684 0.1713-0.3117 ( 2299 PWs) bands (ev): -11.0369 -11.0369 -10.8480 -10.8480 -0.1073 -0.1073 0.2255 0.2255 1.2301 1.2301 1.2738 1.2738 1.6051 1.6051 1.7875 1.7875 4.2674 4.2674 4.5566 4.5566 4.7127 4.7127 5.2555 5.2555 5.4802 5.4802 9.9434 9.9434 11.3651 11.3651 k = 0.5651 0.1704-0.2924 ( 2303 PWs) bands (ev): -11.0528 -11.0528 -10.8580 -10.8580 -0.0913 -0.0913 0.2658 0.2658 1.2348 1.2348 1.3112 1.3112 1.6031 1.6031 1.8144 1.8144 4.2759 4.2759 4.5433 4.5433 4.7029 4.7029 5.2586 5.2586 5.4807 5.4807 9.9324 9.9324 11.3266 11.3266 k = 0.5619 0.1694-0.2732 ( 2301 PWs) bands (ev): -11.0682 -11.0682 -10.8678 -10.8678 -0.0787 -0.0787 0.3068 0.3068 1.2370 1.2370 1.3540 1.3540 1.5997 1.5997 1.8413 1.8413 4.2840 4.2840 4.5297 4.5297 4.6921 4.6921 5.2644 5.2644 5.4816 5.4816 9.9163 9.9163 11.2740 11.2740 k = 0.5586 0.1684-0.2539 ( 2304 PWs) bands (ev): -11.0832 -11.0832 -10.8773 -10.8773 -0.0691 -0.0691 0.3482 0.3482 1.2384 1.2384 1.3995 1.3995 1.5957 1.5957 1.8682 1.8682 4.2916 4.2916 4.5157 4.5157 4.6805 4.6805 5.2725 5.2725 5.4828 5.4828 9.8957 9.8957 11.2100 11.2100 k = 0.5553 0.1674-0.2347 ( 2304 PWs) bands (ev): -11.0976 -11.0976 -10.8864 -10.8864 -0.0621 -0.0621 0.3899 0.3899 1.2395 1.2395 1.4448 1.4448 1.5927 1.5927 1.8949 1.8949 4.2988 4.2988 4.5013 4.5013 4.6680 4.6680 5.2829 5.2829 5.4844 5.4844 9.8710 9.8710 11.1372 11.1372 k = 0.5521 0.1664-0.2155 ( 2306 PWs) bands (ev): -11.1114 -11.1114 -10.8953 -10.8953 -0.0575 -0.0575 0.4318 0.4318 1.2404 1.2404 1.4843 1.4843 1.5958 1.5958 1.9212 1.9212 4.3055 4.3055 4.4868 4.4868 4.6548 4.6548 5.2953 5.2953 5.4863 5.4863 9.8430 9.8430 11.0583 11.0583 k = 0.5488 0.1655-0.1962 ( 2300 PWs) bands (ev): -11.1246 -11.1246 -10.9037 -10.9037 -0.0547 -0.0547 0.4736 0.4736 1.2413 1.2413 1.5070 1.5070 1.6152 1.6152 1.9471 1.9471 4.3116 4.3116 4.4722 4.4722 4.6410 4.6410 5.3098 5.3098 5.4884 5.4884 9.8124 9.8124 10.9756 10.9756 k = 0.5456 0.1645-0.1770 ( 2296 PWs) bands (ev): -11.1371 -11.1371 -10.9118 -10.9118 -0.0535 -0.0535 0.5154 0.5154 1.2420 1.2420 1.5093 1.5093 1.6541 1.6541 1.9723 1.9723 4.3172 4.3172 4.4576 4.4576 4.6268 4.6268 5.3257 5.3257 5.4908 5.4908 9.7798 9.7798 10.8913 10.8913 k = 0.5423 0.1635-0.1578 ( 2300 PWs) bands (ev): -11.1489 -11.1489 -10.9194 -10.9194 -0.0535 -0.0535 0.5570 0.5570 1.2427 1.2427 1.5002 1.5002 1.7027 1.7027 1.9969 1.9969 4.3219 4.3219 4.4432 4.4432 4.6122 4.6122 5.3429 5.3429 5.4933 5.4933 9.7459 9.7459 10.8069 10.8069 k = 0.5391 0.1625-0.1385 ( 2304 PWs) bands (ev): -11.1600 -11.1600 -10.9265 -10.9265 -0.0545 -0.0545 0.5983 0.5983 1.2432 1.2432 1.4857 1.4857 1.7544 1.7544 2.0206 2.0206 4.3260 4.3260 4.4290 4.4290 4.5976 4.5976 5.3609 5.3609 5.4958 5.4958 9.7116 9.7116 10.7238 10.7238 k = 0.5358 0.1615-0.1193 ( 2302 PWs) bands (ev): -11.1703 -11.1703 -10.9332 -10.9332 -0.0562 -0.0562 0.6392 0.6392 1.2437 1.2437 1.4681 1.4681 1.8064 1.8064 2.0435 2.0435 4.3293 4.3293 4.4152 4.4152 4.5832 4.5832 5.3795 5.3795 5.4985 5.4985 9.6773 9.6773 10.6434 10.6434 k = 0.5326 0.1605-0.1001 ( 2306 PWs) bands (ev): -11.1799 -11.1799 -10.9394 -10.9394 -0.0584 -0.0584 0.6795 0.6795 1.2440 1.2440 1.4484 1.4484 1.8571 1.8571 2.0653 2.0653 4.3319 4.3319 4.4020 4.4020 4.5691 4.5691 5.3984 5.3984 5.5011 5.5011 9.6438 9.6438 10.5666 10.5666 k = 0.5293 0.1596-0.0808 ( 2306 PWs) bands (ev): -11.1886 -11.1886 -10.9450 -10.9450 -0.0609 -0.0609 0.7192 0.7192 1.2442 1.2442 1.4270 1.4270 1.9054 1.9054 2.0862 2.0862 4.3336 4.3336 4.3894 4.3894 4.5558 4.5558 5.4170 5.4170 5.5037 5.5037 9.6116 9.6116 10.4943 10.4943 k = 0.5260 0.1586-0.0616 ( 2306 PWs) bands (ev): -11.1964 -11.1964 -10.9501 -10.9501 -0.0635 -0.0635 0.7581 0.7581 1.2442 1.2442 1.4045 1.4045 1.9503 1.9503 2.1061 2.1061 4.3344 4.3344 4.3777 4.3777 4.5434 4.5434 5.4349 5.4349 5.5062 5.5062 9.5814 9.5814 10.4274 10.4274 k = 0.5228 0.1576-0.0423 ( 2308 PWs) bands (ev): -11.2034 -11.2034 -10.9547 -10.9547 -0.0662 -0.0662 0.7958 0.7958 1.2439 1.2439 1.3812 1.3812 1.9908 1.9908 2.1250 2.1250 4.3344 4.3344 4.3670 4.3670 4.5323 4.5323 5.4519 5.4519 5.5086 5.5086 9.5535 9.5535 10.3666 10.3666 k = 0.5195 0.1566-0.0231 ( 2306 PWs) bands (ev): -11.2095 -11.2095 -10.9586 -10.9586 -0.0687 -0.0687 0.8321 0.8321 1.2432 1.2432 1.3579 1.3579 2.0262 2.0262 2.1431 2.1431 4.3336 4.3336 4.3575 4.3575 4.5226 4.5226 5.4674 5.4674 5.5108 5.5108 9.5284 9.5284 10.3126 10.3126 k = 0.5163 0.1556-0.0039 ( 2305 PWs) bands (ev): -11.2147 -11.2147 -10.9620 -10.9620 -0.0710 -0.0710 0.8664 0.8664 1.2419 1.2419 1.3351 1.3351 2.0558 2.0558 2.1601 2.1601 4.3321 4.3321 4.3494 4.3494 4.5143 4.5143 5.4812 5.4812 5.5128 5.5128 9.5066 9.5066 10.2658 10.2658 k = 0.5130 0.1547 0.0154 ( 2306 PWs) bands (ev): -11.2189 -11.2189 -10.9648 -10.9648 -0.0730 -0.0730 0.8980 0.8980 1.2395 1.2395 1.3142 1.3142 2.0792 2.0792 2.1758 2.1758 4.3299 4.3299 4.3430 4.3430 4.5077 4.5077 5.4928 5.4928 5.5147 5.5147 9.4883 9.4883 10.2268 10.2268 k = 0.5098 0.1537 0.0346 ( 2308 PWs) bands (ev): -11.2222 -11.2222 -10.9669 -10.9669 -0.0746 -0.0746 0.9259 0.9259 1.2355 1.2355 1.2968 1.2968 2.0966 2.0966 2.1894 2.1894 4.3274 4.3274 4.3383 4.3383 4.5025 4.5025 5.5017 5.5017 5.5166 5.5166 9.4737 9.4737 10.1961 10.1961 k = 0.5065 0.1527 0.0538 ( 2310 PWs) bands (ev): -11.2246 -11.2246 -10.9685 -10.9685 -0.0758 -0.0758 0.9483 0.9483 1.2299 1.2299 1.2846 1.2846 2.1085 2.1085 2.2001 2.2001 4.3250 4.3250 4.3353 4.3353 4.4989 4.4989 5.5076 5.5076 5.5185 5.5185 9.4632 9.4632 10.1739 10.1739 k = 0.5033 0.1517 0.0731 ( 2314 PWs) bands (ev): -11.2260 -11.2260 -10.9694 -10.9694 -0.0765 -0.0765 0.9632 0.9632 1.2244 1.2244 1.2779 1.2779 2.1154 2.1154 2.2069 2.2069 4.3232 4.3232 4.3336 4.3336 4.4968 4.4968 5.5106 5.5106 5.5203 5.5203 9.4568 9.4568 10.1605 10.1605 k = 0.5000 0.1507 0.0923 ( 2304 PWs) bands (ev): -11.2265 -11.2265 -10.9697 -10.9697 -0.0767 -0.0767 0.9685 0.9685 1.2221 1.2221 1.2759 1.2759 2.1177 2.1177 2.2092 2.2092 4.3227 4.3227 4.3331 4.3331 4.4962 4.4962 5.5115 5.5115 5.5211 5.5211 9.4547 9.4547 10.1560 10.1560 k = 0.5000-0.7539-0.4617 ( 2300 PWs) bands (ev): -10.6496 -10.6496 -10.6367 -10.6367 -0.7426 -0.7426 -0.1821 -0.1821 0.6877 0.6877 0.9979 0.9979 1.0417 1.0417 1.4759 1.4759 4.1635 4.1635 4.7100 4.7100 4.8111 4.8111 5.4473 5.4473 5.5591 5.5591 10.0017 10.0017 10.9884 10.9884 k = 0.5164-0.7460-0.4568 ( 2304 PWs) bands (ev): -10.6500 -10.6500 -10.6364 -10.6364 -0.7441 -0.7441 -0.1831 -0.1831 0.6901 0.6901 0.9992 0.9992 1.0421 1.0421 1.4755 1.4755 4.1632 4.1632 4.7100 4.7100 4.8111 4.8111 5.4476 5.4476 5.5593 5.5593 9.9971 9.9971 10.9882 10.9882 k = 0.5329-0.7380-0.4519 ( 2302 PWs) bands (ev): -10.6510 -10.6510 -10.6354 -10.6354 -0.7486 -0.7486 -0.1862 -0.1862 0.6973 0.6973 1.0031 1.0031 1.0433 1.0433 1.4741 1.4741 4.1623 4.1623 4.7100 4.7100 4.8111 4.8111 5.4488 5.4488 5.5603 5.5603 9.9834 9.9834 10.9875 10.9875 k = 0.5493-0.7301-0.4471 ( 2303 PWs) bands (ev): -10.6524 -10.6524 -10.6340 -10.6340 -0.7559 -0.7559 -0.1913 -0.1913 0.7091 0.7091 1.0094 1.0094 1.0453 1.0453 1.4718 1.4718 4.1609 4.1609 4.7100 4.7100 4.8110 4.8110 5.4506 5.4506 5.5619 5.5619 9.9613 9.9613 10.9854 10.9854 k = 0.5658-0.7222-0.4422 ( 2298 PWs) bands (ev): -10.6541 -10.6541 -10.6324 -10.6324 -0.7658 -0.7658 -0.1983 -0.1983 0.7252 0.7252 1.0180 1.0180 1.0482 1.0482 1.4685 1.4685 4.1588 4.1588 4.7100 4.7100 4.8110 4.8110 5.4533 5.4533 5.5642 5.5642 9.9316 9.9316 10.9810 10.9810 k = 0.5822-0.7142-0.4374 ( 2297 PWs) bands (ev): -10.6560 -10.6560 -10.6306 -10.6306 -0.7780 -0.7780 -0.2069 -0.2069 0.7452 0.7452 1.0286 1.0286 1.0521 1.0521 1.4645 1.4645 4.1563 4.1563 4.7101 4.7101 4.8108 4.8108 5.4566 5.4566 5.5671 5.5671 9.8954 9.8954 10.9731 10.9731 k = 0.5987-0.7063-0.4325 ( 2295 PWs) bands (ev): -10.6581 -10.6581 -10.6286 -10.6286 -0.7922 -0.7922 -0.2170 -0.2170 0.7687 0.7687 1.0405 1.0405 1.0574 1.0574 1.4595 1.4595 4.1531 4.1531 4.7101 4.7101 4.8107 4.8107 5.4606 5.4606 5.5706 5.5706 9.8539 9.8539 10.9607 10.9607 k = 0.6151-0.6984-0.4277 ( 2296 PWs) bands (ev): -10.6602 -10.6602 -10.6266 -10.6266 -0.8079 -0.8079 -0.2283 -0.2283 0.7953 0.7953 1.0520 1.0520 1.0654 1.0654 1.4538 1.4538 4.1494 4.1494 4.7101 4.7101 4.8105 4.8105 5.4651 5.4651 5.5747 5.5747 9.8081 9.8081 10.9430 10.9430 k = 0.6316-0.6904-0.4228 ( 2299 PWs) bands (ev): -10.6625 -10.6625 -10.6245 -10.6245 -0.8249 -0.8249 -0.2408 -0.2408 0.8244 0.8244 1.0611 1.0611 1.0781 1.0781 1.4472 1.4472 4.1453 4.1453 4.7101 4.7101 4.8102 4.8102 5.4702 5.4702 5.5795 5.5795 9.7590 9.7590 10.9194 10.9194 k = 0.6480-0.6825-0.4179 ( 2302 PWs) bands (ev): -10.6649 -10.6649 -10.6223 -10.6223 -0.8428 -0.8428 -0.2540 -0.2540 0.8556 0.8556 1.0688 1.0688 1.0941 1.0941 1.4400 1.4400 4.1408 4.1408 4.7101 4.7101 4.8100 4.8100 5.4758 5.4758 5.5847 5.5847 9.7076 9.7076 10.8900 10.8900 k = 0.6645-0.6746-0.4131 ( 2302 PWs) bands (ev): -10.6674 -10.6674 -10.6200 -10.6200 -0.8612 -0.8612 -0.2679 -0.2679 0.8882 0.8882 1.0765 1.0765 1.1117 1.1117 1.4321 1.4321 4.1359 4.1359 4.7101 4.7101 4.8097 4.8097 5.4817 5.4817 5.5906 5.5906 9.6548 9.6548 10.8550 10.8550 k = 0.6809-0.6666-0.4082 ( 2300 PWs) bands (ev): -10.6699 -10.6699 -10.6177 -10.6177 -0.8798 -0.8798 -0.2821 -0.2821 0.9219 0.9219 1.0847 1.0847 1.1300 1.1300 1.4236 1.4236 4.1306 4.1306 4.7101 4.7101 4.8093 4.8093 5.4880 5.4880 5.5971 5.5971 9.6014 9.6014 10.8150 10.8150 k = 0.6974-0.6587-0.4034 ( 2307 PWs) bands (ev): -10.6726 -10.6726 -10.6154 -10.6154 -0.8983 -0.8983 -0.2966 -0.2966 0.9560 0.9560 1.0936 1.0936 1.1487 1.1487 1.4146 1.4146 4.1251 4.1251 4.7101 4.7101 4.8089 4.8089 5.4945 5.4945 5.6040 5.6040 9.5480 9.5480 10.7709 10.7709 k = 0.7138-0.6508-0.3985 ( 2306 PWs) bands (ev): -10.6753 -10.6753 -10.6130 -10.6130 -0.9164 -0.9164 -0.3110 -0.3110 0.9901 0.9901 1.1034 1.1034 1.1673 1.1673 1.4052 1.4052 4.1194 4.1194 4.7100 4.7100 4.8085 4.8085 5.5011 5.5011 5.6115 5.6115 9.4953 9.4953 10.7234 10.7234 k = 0.7303-0.6428-0.3937 ( 2310 PWs) bands (ev): -10.6781 -10.6781 -10.6105 -10.6105 -0.9340 -0.9340 -0.3253 -0.3253 1.0234 1.0234 1.1144 1.1144 1.1855 1.1855 1.3954 1.3954 4.1136 4.1136 4.7099 4.7099 4.8081 4.8081 5.5077 5.5077 5.6193 5.6193 9.4439 9.4439 10.6737 10.6737 k = 0.7467-0.6349-0.3888 ( 2310 PWs) bands (ev): -10.6810 -10.6810 -10.6080 -10.6080 -0.9506 -0.9506 -0.3392 -0.3392 1.0550 1.0550 1.1271 1.1271 1.2028 1.2028 1.3855 1.3855 4.1078 4.1078 4.7099 4.7099 4.8076 4.8076 5.5144 5.5144 5.6275 5.6275 9.3943 9.3943 10.6225 10.6225 k = 0.7632-0.6270-0.3839 ( 2305 PWs) bands (ev): -10.6840 -10.6840 -10.6055 -10.6055 -0.9663 -0.9663 -0.3526 -0.3526 1.0836 1.0836 1.1423 1.1423 1.2188 1.2188 1.3756 1.3756 4.1021 4.1021 4.7098 4.7098 4.8072 4.8072 5.5210 5.5210 5.6361 5.6361 9.3470 9.3470 10.5707 10.5707 k = 0.7796-0.6190-0.3791 ( 2310 PWs) bands (ev): -10.6871 -10.6871 -10.6030 -10.6030 -0.9807 -0.9807 -0.3655 -0.3655 1.1080 1.1080 1.1611 1.1611 1.2332 1.2332 1.3660 1.3660 4.0965 4.0965 4.7097 4.7097 4.8066 4.8066 5.5273 5.5273 5.6448 5.6448 9.3024 9.3024 10.5193 10.5193 k = 0.7961-0.6111-0.3742 ( 2308 PWs) bands (ev): -10.6903 -10.6903 -10.6004 -10.6004 -0.9939 -0.9939 -0.3776 -0.3776 1.1277 1.1277 1.1832 1.1832 1.2455 1.2455 1.3570 1.3570 4.0912 4.0912 4.7096 4.7096 4.8062 4.8062 5.5333 5.5333 5.6537 5.6537 9.2609 9.2609 10.4689 10.4689 k = 0.8125-0.6032-0.3694 ( 2312 PWs) bands (ev): -10.6936 -10.6936 -10.5978 -10.5978 -1.0055 -1.0055 -0.3889 -0.3889 1.1440 1.1440 1.2069 1.2069 1.2552 1.2552 1.3493 1.3493 4.0863 4.0863 4.7095 4.7095 4.8056 4.8056 5.5389 5.5389 5.6626 5.6626 9.2229 9.2229 10.4203 10.4203 Writing output data file FeCl2.save init_run : 0.36s CPU 0.50s WALL ( 1 calls) electrons : 81.69s CPU 83.74s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.03s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 81.68s CPU 83.74s 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 : 0.03s CPU 0.04s WALL ( 342 calls) cegterg : 73.32s CPU 74.13s WALL ( 373 calls) Called by sum_band: Called by *egterg: h_psi : 57.23s CPU 57.87s WALL ( 6137 calls) s_psi : 1.51s CPU 1.51s WALL ( 6137 calls) g_psi : 0.06s CPU 0.06s WALL ( 5422 calls) cdiaghg : 17.82s CPU 18.06s WALL ( 5764 calls) cegterg:over : 1.42s CPU 1.45s WALL ( 5422 calls) cegterg:upda : 1.01s CPU 1.02s WALL ( 5422 calls) cegterg:last : 0.60s CPU 0.65s WALL ( 1057 calls) cdiaghg:chol : 0.92s CPU 0.96s WALL ( 5764 calls) cdiaghg:inve : 0.39s CPU 0.36s WALL ( 5764 calls) cdiaghg:para : 1.13s CPU 1.13s WALL ( 11528 calls) Called by h_psi: h_psi:vloc : 53.80s CPU 54.39s WALL ( 6137 calls) h_psi:vnl : 3.40s CPU 3.44s WALL ( 6137 calls) add_vuspsi : 1.94s CPU 1.92s WALL ( 6137 calls) General routines calbec : 1.46s CPU 1.50s WALL ( 6137 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 50.75s CPU 51.37s WALL ( 395404 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.12s CPU 0.10s WALL ( 684 calls) Parallel routines fft_scatter : 12.54s CPU 12.77s WALL ( 395427 calls) PWSCF : 1m30.95s CPU 1m58.58s WALL This run was terminated on: 16:52:58 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. 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