Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:17:47 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: ./ZrBr.save/ file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 63 51 15 1202 885 143 Max 64 52 16 1204 895 145 Sum 2289 1863 555 43299 32023 5173 bravais-lattice index = 14 lattice parameter (alat) = 18.0905 a.u. unit-cell volume = 671.0716 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 18.090514 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.933047 celldm(5)= 0.933047 celldm(6)= 0.933047 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.933047 0.359755 0.000000 ) a(3) = ( 0.933047 0.173647 0.315072 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -2.593563 -1.531975 ) b(2) = ( 0.000000 2.779671 -1.531975 ) b(3) = ( 0.000000 0.000000 3.173880 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Br 7.00 79.90400 Br( 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= 330 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030303 k( 2) = ( 0.0094340 -0.0244676 -0.0144526), wk = 0.0030303 k( 3) = ( 0.0188679 -0.0489351 -0.0289052), wk = 0.0030303 k( 4) = ( 0.0283019 -0.0734027 -0.0433578), wk = 0.0030303 k( 5) = ( 0.0377359 -0.0978703 -0.0578104), wk = 0.0030303 k( 6) = ( 0.0471698 -0.1223379 -0.0722630), wk = 0.0030303 k( 7) = ( 0.0566038 -0.1468054 -0.0867155), wk = 0.0030303 k( 8) = ( 0.0660377 -0.1712730 -0.1011681), wk = 0.0030303 k( 9) = ( 0.0754717 -0.1957406 -0.1156207), wk = 0.0030303 k( 10) = ( 0.0849057 -0.2202082 -0.1300733), wk = 0.0030303 k( 11) = ( 0.0943396 -0.2446757 -0.1445259), wk = 0.0030303 k( 12) = ( 0.1037736 -0.2691433 -0.1589785), wk = 0.0030303 k( 13) = ( 0.1132076 -0.2936109 -0.1734311), wk = 0.0030303 k( 14) = ( 0.1226415 -0.3180785 -0.1878837), wk = 0.0030303 k( 15) = ( 0.1320755 -0.3425460 -0.2023363), wk = 0.0030303 k( 16) = ( 0.1415094 -0.3670136 -0.2167889), wk = 0.0030303 k( 17) = ( 0.1509434 -0.3914812 -0.2312415), wk = 0.0030303 k( 18) = ( 0.1603774 -0.4159488 -0.2456941), wk = 0.0030303 k( 19) = ( 0.1698113 -0.4404163 -0.2601466), wk = 0.0030303 k( 20) = ( 0.1792453 -0.4648839 -0.2745992), wk = 0.0030303 k( 21) = ( 0.1886792 -0.4893515 -0.2890518), wk = 0.0030303 k( 22) = ( 0.1981132 -0.5138191 -0.3035044), wk = 0.0030303 k( 23) = ( 0.2075472 -0.5382866 -0.3179570), wk = 0.0030303 k( 24) = ( 0.2169811 -0.5627542 -0.3324096), wk = 0.0030303 k( 25) = ( 0.2264151 -0.5872218 -0.3468622), wk = 0.0030303 k( 26) = ( 0.2358491 -0.6116894 -0.3613148), wk = 0.0030303 k( 27) = ( 0.2452830 -0.6361569 -0.3757674), wk = 0.0030303 k( 28) = ( 0.2547170 -0.6606245 -0.3902200), wk = 0.0030303 k( 29) = ( 0.2641509 -0.6850921 -0.4046726), wk = 0.0030303 k( 30) = ( 0.2735849 -0.7095597 -0.4191252), wk = 0.0030303 k( 31) = ( 0.2830189 -0.7340273 -0.4335778), wk = 0.0030303 k( 32) = ( 0.2924528 -0.7584948 -0.4480303), wk = 0.0030303 k( 33) = ( 0.3018868 -0.7829624 -0.4624829), wk = 0.0030303 k( 34) = ( 0.3113207 -0.8074300 -0.4769355), wk = 0.0030303 k( 35) = ( 0.3207547 -0.8318976 -0.4913881), wk = 0.0030303 k( 36) = ( 0.3301887 -0.8563651 -0.5058407), wk = 0.0030303 k( 37) = ( 0.3396226 -0.8808327 -0.5202933), wk = 0.0030303 k( 38) = ( 0.3490566 -0.9053003 -0.5347459), wk = 0.0030303 k( 39) = ( 0.3584906 -0.9297679 -0.5491985), wk = 0.0030303 k( 40) = ( 0.3679245 -0.9542354 -0.5636511), wk = 0.0030303 k( 41) = ( 0.3773585 -0.9787030 -0.5781037), wk = 0.0030303 k( 42) = ( 0.3867925 -1.0031706 -0.5925563), wk = 0.0030303 k( 43) = ( 0.3962264 -1.0276382 -0.6070089), wk = 0.0030303 k( 44) = ( 0.4056604 -1.0521057 -0.6214614), wk = 0.0030303 k( 45) = ( 0.4150943 -1.0765733 -0.6359140), wk = 0.0030303 k( 46) = ( 0.4245283 -1.1010409 -0.6503666), wk = 0.0030303 k( 47) = ( 0.4339623 -1.1255084 -0.6648192), wk = 0.0030303 k( 48) = ( 0.4433962 -1.1499760 -0.6792718), wk = 0.0030303 k( 49) = ( 0.4528302 -1.1744436 -0.6937244), wk = 0.0030303 k( 50) = ( 0.4622641 -1.1989112 -0.7081770), wk = 0.0030303 k( 51) = ( 0.4716981 -1.2233787 -0.7226296), wk = 0.0030303 k( 52) = ( 0.4811321 -1.2478463 -0.7370822), wk = 0.0030303 k( 53) = ( 0.4905660 -1.2723139 -0.7515348), wk = 0.0030303 k( 54) = ( 0.5000000 -1.2967815 -0.7659874), wk = 0.0030303 k( 55) = ( 0.5000000 -1.2967815 -0.7659874), wk = 0.0030303 k( 56) = ( 0.5000000 -1.2816276 -0.7916421), wk = 0.0030303 k( 57) = ( 0.5000000 -1.2664738 -0.8172969), wk = 0.0030303 k( 58) = ( 0.5000000 -1.2513199 -0.8429517), wk = 0.0030303 k( 59) = ( 0.5000000 -1.2361661 -0.8686064), wk = 0.0030303 k( 60) = ( 0.5000000 -1.2210122 -0.8942612), wk = 0.0030303 k( 61) = ( 0.5000000 -1.2058584 -0.9199160), wk = 0.0030303 k( 62) = ( 0.5000000 -1.1907045 -0.9455708), wk = 0.0030303 k( 63) = ( 0.5000000 -1.1755507 -0.9712255), wk = 0.0030303 k( 64) = ( 0.5000000 -1.1603968 -0.9968803), wk = 0.0030303 k( 65) = ( 0.5000000 -1.1452430 -1.0225351), wk = 0.0030303 k( 66) = ( 0.5000000 -1.1300891 -1.0481898), wk = 0.0030303 k( 67) = ( 0.5000000 -1.1149353 -1.0738446), wk = 0.0030303 k( 68) = ( 0.5000000 -1.0997814 -1.0994994), wk = 0.0030303 k( 69) = ( 0.5000000 -1.0846276 -1.1251542), wk = 0.0030303 k( 70) = ( 0.5000000 -1.0694737 -1.1508089), wk = 0.0030303 k( 71) = ( 0.5000000 -1.0543199 -1.1764637), wk = 0.0030303 k( 72) = ( 0.5000000 -1.0391660 -1.2021185), wk = 0.0030303 k( 73) = ( 0.5000000 -1.0240122 -1.2277733), wk = 0.0030303 k( 74) = ( 0.5000000 -1.0088583 -1.2534280), wk = 0.0030303 k( 75) = ( 0.5000000 -0.9937045 -1.2790828), wk = 0.0030303 k( 76) = ( 0.5000000 -0.9785506 -1.3047376), wk = 0.0030303 k( 77) = ( 0.5000000 -0.9633968 -1.3303923), wk = 0.0030303 k( 78) = ( 0.5000000 -0.9482429 -1.3560471), wk = 0.0030303 k( 79) = ( 0.5000000 -0.9330891 -1.3817019), wk = 0.0030303 k( 80) = ( 0.5000000 -0.9179352 -1.4073566), wk = 0.0030303 k( 81) = ( 0.5000000 -0.9027814 -1.4330115), wk = 0.0030303 k( 82) = ( 0.5000000 -0.8876275 -1.4586662), wk = 0.0030303 k( 83) = ( 0.5000000 -0.8724737 -1.4843210), wk = 0.0030303 k( 84) = ( 0.5000000 -0.8573198 -1.5099758), wk = 0.0030303 k( 85) = ( 0.5000000 -0.8421660 -1.5356305), wk = 0.0030303 k( 86) = ( 0.5000000 -0.8270121 -1.5612853), wk = 0.0030303 k( 87) = ( 0.5000000 -0.8118583 -1.5869401), wk = 0.0030303 k( 88) = ( 0.8255465 -0.7512716 -1.4770094), wk = 0.0030303 k( 89) = ( 0.8200288 -0.7369610 -1.4510437), wk = 0.0030303 k( 90) = ( 0.8145111 -0.7226504 -1.4250780), wk = 0.0030303 k( 91) = ( 0.8089933 -0.7083398 -1.3991123), wk = 0.0030303 k( 92) = ( 0.8034756 -0.6940292 -1.3731467), wk = 0.0030303 k( 93) = ( 0.7979578 -0.6797186 -1.3471810), wk = 0.0030303 k( 94) = ( 0.7924401 -0.6654080 -1.3212153), wk = 0.0030303 k( 95) = ( 0.7869224 -0.6510974 -1.2952496), wk = 0.0030303 k( 96) = ( 0.7814046 -0.6367868 -1.2692840), wk = 0.0030303 k( 97) = ( 0.7758869 -0.6224762 -1.2433183), wk = 0.0030303 k( 98) = ( 0.7703691 -0.6081656 -1.2173526), wk = 0.0030303 k( 99) = ( 0.7648514 -0.5938550 -1.1913869), wk = 0.0030303 k( 100) = ( 0.7593337 -0.5795444 -1.1654213), wk = 0.0030303 k( 101) = ( 0.7538159 -0.5652338 -1.1394556), wk = 0.0030303 k( 102) = ( 0.7482982 -0.5509232 -1.1134899), wk = 0.0030303 k( 103) = ( 0.7427805 -0.5366126 -1.0875242), wk = 0.0030303 k( 104) = ( 0.7372627 -0.5223020 -1.0615586), wk = 0.0030303 k( 105) = ( 0.7317450 -0.5079914 -1.0355929), wk = 0.0030303 k( 106) = ( 0.7262272 -0.4936808 -1.0096272), wk = 0.0030303 k( 107) = ( 0.7207095 -0.4793702 -0.9836616), wk = 0.0030303 k( 108) = ( 0.7151918 -0.4650596 -0.9576959), wk = 0.0030303 k( 109) = ( 0.7096740 -0.4507490 -0.9317302), wk = 0.0030303 k( 110) = ( 0.7041563 -0.4364384 -0.9057646), wk = 0.0030303 k( 111) = ( 0.6986386 -0.4221278 -0.8797989), wk = 0.0030303 k( 112) = ( 0.6931208 -0.4078172 -0.8538332), wk = 0.0030303 k( 113) = ( 0.6876031 -0.3935066 -0.8278675), wk = 0.0030303 k( 114) = ( 0.6820854 -0.3791960 -0.8019019), wk = 0.0030303 k( 115) = ( 0.6765676 -0.3648854 -0.7759362), wk = 0.0030303 k( 116) = ( 0.6710499 -0.3505748 -0.7499705), wk = 0.0030303 k( 117) = ( 0.6655321 -0.3362642 -0.7240048), wk = 0.0030303 k( 118) = ( 0.6600144 -0.3219536 -0.6980392), wk = 0.0030303 k( 119) = ( 0.6544967 -0.3076430 -0.6720735), wk = 0.0030303 k( 120) = ( 0.6489789 -0.2933324 -0.6461078), wk = 0.0030303 k( 121) = ( 0.6434612 -0.2790218 -0.6201421), wk = 0.0030303 k( 122) = ( 0.6379434 -0.2647112 -0.5941764), wk = 0.0030303 k( 123) = ( 0.6324257 -0.2504006 -0.5682108), wk = 0.0030303 k( 124) = ( 0.6269080 -0.2360900 -0.5422451), wk = 0.0030303 k( 125) = ( 0.6213902 -0.2217794 -0.5162794), wk = 0.0030303 k( 126) = ( 0.6158725 -0.2074688 -0.4903138), wk = 0.0030303 k( 127) = ( 0.6103548 -0.1931582 -0.4643481), wk = 0.0030303 k( 128) = ( 0.6048370 -0.1788476 -0.4383824), wk = 0.0030303 k( 129) = ( 0.5993193 -0.1645370 -0.4124168), wk = 0.0030303 k( 130) = ( 0.5938015 -0.1502264 -0.3864511), wk = 0.0030303 k( 131) = ( 0.5882838 -0.1359158 -0.3604854), wk = 0.0030303 k( 132) = ( 0.5827661 -0.1216052 -0.3345198), wk = 0.0030303 k( 133) = ( 0.5772483 -0.1072946 -0.3085541), wk = 0.0030303 k( 134) = ( 0.5717306 -0.0929840 -0.2825884), wk = 0.0030303 k( 135) = ( 0.5662128 -0.0786734 -0.2566227), wk = 0.0030303 k( 136) = ( 0.5606951 -0.0643628 -0.2306571), wk = 0.0030303 k( 137) = ( 0.5551774 -0.0500522 -0.2046914), wk = 0.0030303 k( 138) = ( 0.5496596 -0.0357416 -0.1787257), wk = 0.0030303 k( 139) = ( 0.5441419 -0.0214310 -0.1527600), wk = 0.0030303 k( 140) = ( 0.5386242 -0.0071204 -0.1267943), wk = 0.0030303 k( 141) = ( 0.5331064 0.0071902 -0.1008287), wk = 0.0030303 k( 142) = ( 0.5275887 0.0215008 -0.0748630), wk = 0.0030303 k( 143) = ( 0.5220710 0.0358114 -0.0488973), wk = 0.0030303 k( 144) = ( 0.5165532 0.0501220 -0.0229316), wk = 0.0030303 k( 145) = ( 0.5110355 0.0644326 0.0030340), wk = 0.0030303 k( 146) = ( 0.5055177 0.0787432 0.0289997), wk = 0.0030303 k( 147) = ( 0.5000000 0.0930538 0.0549654), wk = 0.0030303 k( 148) = ( 0.5000000 0.0930538 0.0549654), wk = 0.0030303 k( 149) = ( 0.4705882 0.0875801 0.0517321), wk = 0.0030303 k( 150) = ( 0.4411765 0.0821063 0.0484988), wk = 0.0030303 k( 151) = ( 0.4117647 0.0766326 0.0452656), wk = 0.0030303 k( 152) = ( 0.3823529 0.0711588 0.0420323), wk = 0.0030303 k( 153) = ( 0.3529412 0.0656851 0.0387991), wk = 0.0030303 k( 154) = ( 0.3235294 0.0602113 0.0355658), wk = 0.0030303 k( 155) = ( 0.2941177 0.0547376 0.0323326), wk = 0.0030303 k( 156) = ( 0.2647059 0.0492638 0.0290993), wk = 0.0030303 k( 157) = ( 0.2352941 0.0437900 0.0258661), wk = 0.0030303 k( 158) = ( 0.2058823 0.0383163 0.0226328), wk = 0.0030303 k( 159) = ( 0.1764706 0.0328425 0.0193995), wk = 0.0030303 k( 160) = ( 0.1470588 0.0273688 0.0161663), wk = 0.0030303 k( 161) = ( 0.1176471 0.0218950 0.0129330), wk = 0.0030303 k( 162) = ( 0.0882353 0.0164213 0.0096998), wk = 0.0030303 k( 163) = ( 0.0588235 0.0109475 0.0064665), wk = 0.0030303 k( 164) = ( 0.0294118 0.0054738 0.0032333), wk = 0.0030303 k( 165) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030303 k( 166) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030303 k( 167) = ( 0.0055283 -0.0143380 -0.0260154), wk = 0.0030303 k( 168) = ( 0.0110566 -0.0286760 -0.0520308), wk = 0.0030303 k( 169) = ( 0.0165849 -0.0430140 -0.0780462), wk = 0.0030303 k( 170) = ( 0.0221132 -0.0573521 -0.1040617), wk = 0.0030303 k( 171) = ( 0.0276415 -0.0716901 -0.1300771), wk = 0.0030303 k( 172) = ( 0.0331698 -0.0860281 -0.1560925), wk = 0.0030303 k( 173) = ( 0.0386982 -0.1003661 -0.1821079), wk = 0.0030303 k( 174) = ( 0.0442265 -0.1147041 -0.2081233), wk = 0.0030303 k( 175) = ( 0.0497548 -0.1290421 -0.2341387), wk = 0.0030303 k( 176) = ( 0.0552831 -0.1433801 -0.2601541), wk = 0.0030303 k( 177) = ( 0.0608114 -0.1577181 -0.2861695), wk = 0.0030303 k( 178) = ( 0.0663397 -0.1720562 -0.3121850), wk = 0.0030303 k( 179) = ( 0.0718680 -0.1863942 -0.3382003), wk = 0.0030303 k( 180) = ( 0.0773963 -0.2007322 -0.3642158), wk = 0.0030303 k( 181) = ( 0.0829246 -0.2150702 -0.3902312), wk = 0.0030303 k( 182) = ( 0.0884529 -0.2294082 -0.4162466), wk = 0.0030303 k( 183) = ( 0.0939812 -0.2437462 -0.4422620), wk = 0.0030303 k( 184) = ( 0.0995095 -0.2580842 -0.4682774), wk = 0.0030303 k( 185) = ( 0.1050378 -0.2724222 -0.4942928), wk = 0.0030303 k( 186) = ( 0.1105661 -0.2867602 -0.5203082), wk = 0.0030303 k( 187) = ( 0.1160945 -0.3010983 -0.5463236), wk = 0.0030303 k( 188) = ( 0.1216228 -0.3154363 -0.5723391), wk = 0.0030303 k( 189) = ( 0.1271511 -0.3297743 -0.5983544), wk = 0.0030303 k( 190) = ( 0.1326794 -0.3441123 -0.6243699), wk = 0.0030303 k( 191) = ( 0.1382077 -0.3584503 -0.6503853), wk = 0.0030303 k( 192) = ( 0.1437360 -0.3727883 -0.6764007), wk = 0.0030303 k( 193) = ( 0.1492643 -0.3871263 -0.7024161), wk = 0.0030303 k( 194) = ( 0.1547926 -0.4014643 -0.7284315), wk = 0.0030303 k( 195) = ( 0.1603209 -0.4158024 -0.7544469), wk = 0.0030303 k( 196) = ( 0.1658492 -0.4301404 -0.7804623), wk = 0.0030303 k( 197) = ( 0.1713775 -0.4444784 -0.8064777), wk = 0.0030303 k( 198) = ( 0.1769058 -0.4588164 -0.8324932), wk = 0.0030303 k( 199) = ( 0.1824341 -0.4731544 -0.8585086), wk = 0.0030303 k( 200) = ( 0.1879624 -0.4874924 -0.8845240), wk = 0.0030303 k( 201) = ( 0.1934907 -0.5018304 -0.9105394), wk = 0.0030303 k( 202) = ( 0.1990191 -0.5161685 -0.9365548), wk = 0.0030303 k( 203) = ( 0.2045474 -0.5305065 -0.9625702), wk = 0.0030303 k( 204) = ( 0.2100757 -0.5448445 -0.9885856), wk = 0.0030303 k( 205) = ( 0.2156040 -0.5591825 -1.0146010), wk = 0.0030303 k( 206) = ( 0.2211323 -0.5735205 -1.0406165), wk = 0.0030303 k( 207) = ( 0.2266606 -0.5878585 -1.0666318), wk = 0.0030303 k( 208) = ( 0.2321889 -0.6021965 -1.0926473), wk = 0.0030303 k( 209) = ( 0.2377172 -0.6165345 -1.1186627), wk = 0.0030303 k( 210) = ( 0.2432455 -0.6308725 -1.1446781), wk = 0.0030303 k( 211) = ( 0.2487738 -0.6452106 -1.1706935), wk = 0.0030303 k( 212) = ( 0.2543021 -0.6595486 -1.1967089), wk = 0.0030303 k( 213) = ( 0.2598304 -0.6738866 -1.2227243), wk = 0.0030303 k( 214) = ( 0.2653587 -0.6882246 -1.2487397), wk = 0.0030303 k( 215) = ( 0.2708871 -0.7025626 -1.2747551), wk = 0.0030303 k( 216) = ( 0.2764154 -0.7169006 -1.3007706), wk = 0.0030303 k( 217) = ( 0.2819437 -0.7312386 -1.3267859), wk = 0.0030303 k( 218) = ( 0.2874720 -0.7455766 -1.3528014), wk = 0.0030303 k( 219) = ( 0.2930003 -0.7599147 -1.3788168), wk = 0.0030303 k( 220) = ( 0.2985286 -0.7742527 -1.4048322), wk = 0.0030303 k( 221) = ( 0.3040569 -0.7885907 -1.4308476), wk = 0.0030303 k( 222) = ( 0.3095852 -0.8029287 -1.4568630), wk = 0.0030303 k( 223) = ( 0.3151135 -0.8172667 -1.4828784), wk = 0.0030303 k( 224) = ( 0.3206418 -0.8316047 -1.5088938), wk = 0.0030303 k( 225) = ( 0.3261701 -0.8459427 -1.5349092), wk = 0.0030303 k( 226) = ( 0.3316984 -0.8602808 -1.5609247), wk = 0.0030303 k( 227) = ( 0.3372267 -0.8746188 -1.5869401), wk = 0.0030303 k( 228) = ( 0.6627733 -0.7815649 -1.5319747), wk = 0.0030303 k( 229) = ( 0.6573475 -0.7524110 -1.5319747), wk = 0.0030303 k( 230) = ( 0.6519217 -0.7232570 -1.5319747), wk = 0.0030303 k( 231) = ( 0.6464959 -0.6941031 -1.5319747), wk = 0.0030303 k( 232) = ( 0.6410702 -0.6649491 -1.5319747), wk = 0.0030303 k( 233) = ( 0.6356444 -0.6357951 -1.5319747), wk = 0.0030303 k( 234) = ( 0.6302186 -0.6066412 -1.5319747), wk = 0.0030303 k( 235) = ( 0.6247928 -0.5774872 -1.5319747), wk = 0.0030303 k( 236) = ( 0.6193671 -0.5483333 -1.5319747), wk = 0.0030303 k( 237) = ( 0.6139413 -0.5191793 -1.5319747), wk = 0.0030303 k( 238) = ( 0.6085155 -0.4900253 -1.5319747), wk = 0.0030303 k( 239) = ( 0.6030897 -0.4608714 -1.5319747), wk = 0.0030303 k( 240) = ( 0.5976640 -0.4317174 -1.5319747), wk = 0.0030303 k( 241) = ( 0.5922382 -0.4025634 -1.5319747), wk = 0.0030303 k( 242) = ( 0.5868124 -0.3734095 -1.5319747), wk = 0.0030303 k( 243) = ( 0.5813866 -0.3442555 -1.5319747), wk = 0.0030303 k( 244) = ( 0.5759609 -0.3151016 -1.5319747), wk = 0.0030303 k( 245) = ( 0.5705351 -0.2859476 -1.5319747), wk = 0.0030303 k( 246) = ( 0.5651093 -0.2567937 -1.5319747), wk = 0.0030303 k( 247) = ( 0.5596835 -0.2276397 -1.5319747), wk = 0.0030303 k( 248) = ( 0.5542577 -0.1984857 -1.5319747), wk = 0.0030303 k( 249) = ( 0.5488320 -0.1693318 -1.5319747), wk = 0.0030303 k( 250) = ( 0.5434062 -0.1401778 -1.5319747), wk = 0.0030303 k( 251) = ( 0.5379804 -0.1110239 -1.5319747), wk = 0.0030303 k( 252) = ( 0.5325547 -0.0818699 -1.5319747), wk = 0.0030303 k( 253) = ( 0.5271289 -0.0527160 -1.5319747), wk = 0.0030303 k( 254) = ( 0.5217031 -0.0235620 -1.5319747), wk = 0.0030303 k( 255) = ( 0.5162773 0.0055919 -1.5319747), wk = 0.0030303 k( 256) = ( 0.5108516 0.0347459 -1.5319747), wk = 0.0030303 k( 257) = ( 0.5054258 0.0638999 -1.5319747), wk = 0.0030303 k( 258) = ( 0.5000000 0.0930538 -1.5319747), wk = 0.0030303 k( 259) = ( 0.5000000 0.0930538 -1.5319747), wk = 0.0030303 k( 260) = ( 0.5271289 0.0981027 -1.5228138), wk = 0.0030303 k( 261) = ( 0.5542577 0.1031516 -1.5136529), wk = 0.0030303 k( 262) = ( 0.5813866 0.1082005 -1.5044920), wk = 0.0030303 k( 263) = ( 0.6085155 0.1132494 -1.4953312), wk = 0.0030303 k( 264) = ( 0.6356444 0.1182983 -1.4861703), wk = 0.0030303 k( 265) = ( 0.6627733 0.1233472 -1.4770093), wk = 0.0030303 k( 266) = ( 0.6627733 0.1233472 -1.4770093), wk = 0.0030303 k( 267) = ( 0.6595816 0.1227532 -1.4469706), wk = 0.0030303 k( 268) = ( 0.6563900 0.1221592 -1.4169319), wk = 0.0030303 k( 269) = ( 0.6531984 0.1215652 -1.3868932), wk = 0.0030303 k( 270) = ( 0.6500067 0.1209712 -1.3568545), wk = 0.0030303 k( 271) = ( 0.6468151 0.1203773 -1.3268157), wk = 0.0030303 k( 272) = ( 0.6436235 0.1197833 -1.2967770), wk = 0.0030303 k( 273) = ( 0.6404318 0.1191893 -1.2667383), wk = 0.0030303 k( 274) = ( 0.6372402 0.1185953 -1.2366996), wk = 0.0030303 k( 275) = ( 0.6340486 0.1180013 -1.2066609), wk = 0.0030303 k( 276) = ( 0.6308569 0.1174073 -1.1766222), wk = 0.0030303 k( 277) = ( 0.6276653 0.1168133 -1.1465834), wk = 0.0030303 k( 278) = ( 0.6244737 0.1162193 -1.1165447), wk = 0.0030303 k( 279) = ( 0.6212820 0.1156254 -1.0865060), wk = 0.0030303 k( 280) = ( 0.6180904 0.1150314 -1.0564673), wk = 0.0030303 k( 281) = ( 0.6148988 0.1144374 -1.0264285), wk = 0.0030303 k( 282) = ( 0.6117071 0.1138434 -0.9963898), wk = 0.0030303 k( 283) = ( 0.6085155 0.1132494 -0.9663511), wk = 0.0030303 k( 284) = ( 0.6053239 0.1126554 -0.9363124), wk = 0.0030303 k( 285) = ( 0.6021322 0.1120614 -0.9062737), wk = 0.0030303 k( 286) = ( 0.5989406 0.1114674 -0.8762349), wk = 0.0030303 k( 287) = ( 0.5957490 0.1108735 -0.8461962), wk = 0.0030303 k( 288) = ( 0.5925573 0.1102795 -0.8161575), wk = 0.0030303 k( 289) = ( 0.5893657 0.1096855 -0.7861188), wk = 0.0030303 k( 290) = ( 0.5861741 0.1090915 -0.7560801), wk = 0.0030303 k( 291) = ( 0.5829825 0.1084975 -0.7260414), wk = 0.0030303 k( 292) = ( 0.5797908 0.1079035 -0.6960026), wk = 0.0030303 k( 293) = ( 0.5765992 0.1073095 -0.6659639), wk = 0.0030303 k( 294) = ( 0.5734075 0.1067155 -0.6359252), wk = 0.0030303 k( 295) = ( 0.5702159 0.1061216 -0.6058865), wk = 0.0030303 k( 296) = ( 0.5670243 0.1055276 -0.5758478), wk = 0.0030303 k( 297) = ( 0.5638327 0.1049336 -0.5458090), wk = 0.0030303 k( 298) = ( 0.5606410 0.1043396 -0.5157703), wk = 0.0030303 k( 299) = ( 0.5574494 0.1037456 -0.4857316), wk = 0.0030303 k( 300) = ( 0.5542577 0.1031516 -0.4556929), wk = 0.0030303 k( 301) = ( 0.5510661 0.1025576 -0.4256541), wk = 0.0030303 k( 302) = ( 0.5478745 0.1019636 -0.3956154), wk = 0.0030303 k( 303) = ( 0.5446829 0.1013697 -0.3655767), wk = 0.0030303 k( 304) = ( 0.5414912 0.1007757 -0.3355380), wk = 0.0030303 k( 305) = ( 0.5382996 0.1001817 -0.3054993), wk = 0.0030303 k( 306) = ( 0.5351080 0.0995877 -0.2754606), wk = 0.0030303 k( 307) = ( 0.5319163 0.0989937 -0.2454218), wk = 0.0030303 k( 308) = ( 0.5287247 0.0983997 -0.2153831), wk = 0.0030303 k( 309) = ( 0.5255331 0.0978057 -0.1853444), wk = 0.0030303 k( 310) = ( 0.5223414 0.0972117 -0.1553057), wk = 0.0030303 k( 311) = ( 0.5191498 0.0966178 -0.1252670), wk = 0.0030303 k( 312) = ( 0.5159582 0.0960238 -0.0952282), wk = 0.0030303 k( 313) = ( 0.5127665 0.0954298 -0.0651895), wk = 0.0030303 k( 314) = ( 0.5095749 0.0948358 -0.0351508), wk = 0.0030303 k( 315) = ( 0.5063833 0.0942418 -0.0051121), wk = 0.0030303 k( 316) = ( 0.5031916 0.0936478 0.0249266), wk = 0.0030303 k( 317) = ( 0.5000000 0.0930538 0.0549654), wk = 0.0030303 k( 318) = ( 0.5000000 -1.2967815 -0.7659874), wk = 0.0030303 k( 319) = ( 0.5271289 -1.2890270 -0.7614069), wk = 0.0030303 k( 320) = ( 0.5542577 -1.2812725 -0.7568264), wk = 0.0030303 k( 321) = ( 0.5813866 -1.2735180 -0.7522460), wk = 0.0030303 k( 322) = ( 0.6085155 -1.2657635 -0.7476656), wk = 0.0030303 k( 323) = ( 0.6356444 -1.2580090 -0.7430851), wk = 0.0030303 k( 324) = ( 0.6627733 -1.2502545 -0.7385047), wk = 0.0030303 k( 325) = ( 0.6899021 -1.2425000 -0.7339242), wk = 0.0030303 k( 326) = ( 0.7170310 -1.2347456 -0.7293438), wk = 0.0030303 k( 327) = ( 0.7441599 -1.2269911 -0.7247633), wk = 0.0030303 k( 328) = ( 0.7712888 -1.2192366 -0.7201829), wk = 0.0030303 k( 329) = ( 0.7984176 -1.2114821 -0.7156024), wk = 0.0030303 k( 330) = ( 0.8255465 -1.2037276 -0.7110220), wk = 0.0030303 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030303 k( 2) = ( 0.0094340 0.0000000 0.0000000), wk = 0.0030303 k( 3) = ( 0.0188679 0.0000000 0.0000000), wk = 0.0030303 k( 4) = ( 0.0283019 0.0000000 0.0000000), wk = 0.0030303 k( 5) = ( 0.0377359 0.0000000 0.0000000), wk = 0.0030303 k( 6) = ( 0.0471698 0.0000000 0.0000000), wk = 0.0030303 k( 7) = ( 0.0566038 -0.0000000 0.0000000), wk = 0.0030303 k( 8) = ( 0.0660377 0.0000000 0.0000000), wk = 0.0030303 k( 9) = ( 0.0754717 0.0000000 0.0000000), wk = 0.0030303 k( 10) = ( 0.0849057 0.0000000 0.0000000), wk = 0.0030303 k( 11) = ( 0.0943396 0.0000000 0.0000000), wk = 0.0030303 k( 12) = ( 0.1037736 0.0000000 0.0000000), wk = 0.0030303 k( 13) = ( 0.1132076 0.0000000 0.0000000), wk = 0.0030303 k( 14) = ( 0.1226415 0.0000000 0.0000000), wk = 0.0030303 k( 15) = ( 0.1320755 0.0000000 0.0000000), wk = 0.0030303 k( 16) = ( 0.1415094 0.0000000 0.0000000), wk = 0.0030303 k( 17) = ( 0.1509434 0.0000000 0.0000000), wk = 0.0030303 k( 18) = ( 0.1603774 0.0000000 0.0000000), wk = 0.0030303 k( 19) = ( 0.1698113 0.0000000 0.0000000), wk = 0.0030303 k( 20) = ( 0.1792453 0.0000000 0.0000000), wk = 0.0030303 k( 21) = ( 0.1886792 0.0000000 0.0000000), wk = 0.0030303 k( 22) = ( 0.1981132 0.0000000 0.0000000), wk = 0.0030303 k( 23) = ( 0.2075472 0.0000000 0.0000000), wk = 0.0030303 k( 24) = ( 0.2169811 0.0000000 0.0000000), wk = 0.0030303 k( 25) = ( 0.2264151 0.0000000 0.0000000), wk = 0.0030303 k( 26) = ( 0.2358491 0.0000000 0.0000000), wk = 0.0030303 k( 27) = ( 0.2452830 0.0000000 0.0000000), wk = 0.0030303 k( 28) = ( 0.2547170 0.0000000 0.0000000), wk = 0.0030303 k( 29) = ( 0.2641509 0.0000000 0.0000000), wk = 0.0030303 k( 30) = ( 0.2735849 0.0000000 0.0000000), wk = 0.0030303 k( 31) = ( 0.2830189 0.0000000 0.0000000), wk = 0.0030303 k( 32) = ( 0.2924528 0.0000000 -0.0000000), wk = 0.0030303 k( 33) = ( 0.3018868 0.0000000 0.0000000), wk = 0.0030303 k( 34) = ( 0.3113207 0.0000000 0.0000000), wk = 0.0030303 k( 35) = ( 0.3207547 0.0000000 0.0000000), wk = 0.0030303 k( 36) = ( 0.3301887 0.0000000 0.0000000), wk = 0.0030303 k( 37) = ( 0.3396226 0.0000000 0.0000000), wk = 0.0030303 k( 38) = ( 0.3490566 0.0000000 0.0000000), wk = 0.0030303 k( 39) = ( 0.3584906 0.0000000 0.0000000), wk = 0.0030303 k( 40) = ( 0.3679245 0.0000000 0.0000000), wk = 0.0030303 k( 41) = ( 0.3773585 0.0000000 0.0000000), wk = 0.0030303 k( 42) = ( 0.3867925 0.0000000 0.0000000), wk = 0.0030303 k( 43) = ( 0.3962264 0.0000000 0.0000000), wk = 0.0030303 k( 44) = ( 0.4056604 0.0000000 0.0000000), wk = 0.0030303 k( 45) = ( 0.4150943 0.0000000 0.0000000), wk = 0.0030303 k( 46) = ( 0.4245283 0.0000000 0.0000000), wk = 0.0030303 k( 47) = ( 0.4339623 0.0000000 0.0000000), wk = 0.0030303 k( 48) = ( 0.4433962 0.0000000 0.0000000), wk = 0.0030303 k( 49) = ( 0.4528302 0.0000000 0.0000000), wk = 0.0030303 k( 50) = ( 0.4622641 0.0000000 0.0000000), wk = 0.0030303 k( 51) = ( 0.4716981 0.0000000 0.0000000), wk = 0.0030303 k( 52) = ( 0.4811321 -0.0000000 0.0000000), wk = 0.0030303 k( 53) = ( 0.4905660 0.0000000 0.0000000), wk = 0.0030303 k( 54) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030303 k( 55) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030303 k( 56) = ( 0.5000000 0.0054517 -0.0054517), wk = 0.0030303 k( 57) = ( 0.5000000 0.0109033 -0.0109033), wk = 0.0030303 k( 58) = ( 0.5000000 0.0163550 -0.0163550), wk = 0.0030303 k( 59) = ( 0.5000000 0.0218067 -0.0218067), wk = 0.0030303 k( 60) = ( 0.5000000 0.0272584 -0.0272583), wk = 0.0030303 k( 61) = ( 0.5000000 0.0327100 -0.0327100), wk = 0.0030303 k( 62) = ( 0.5000000 0.0381617 -0.0381617), wk = 0.0030303 k( 63) = ( 0.5000000 0.0436134 -0.0436134), wk = 0.0030303 k( 64) = ( 0.5000000 0.0490650 -0.0490650), wk = 0.0030303 k( 65) = ( 0.5000000 0.0545167 -0.0545167), wk = 0.0030303 k( 66) = ( 0.5000000 0.0599684 -0.0599684), wk = 0.0030303 k( 67) = ( 0.5000000 0.0654201 -0.0654200), wk = 0.0030303 k( 68) = ( 0.5000000 0.0708717 -0.0708717), wk = 0.0030303 k( 69) = ( 0.5000000 0.0763234 -0.0763234), wk = 0.0030303 k( 70) = ( 0.5000000 0.0817751 -0.0817751), wk = 0.0030303 k( 71) = ( 0.5000000 0.0872267 -0.0872267), wk = 0.0030303 k( 72) = ( 0.5000000 0.0926784 -0.0926784), wk = 0.0030303 k( 73) = ( 0.5000000 0.0981301 -0.0981301), wk = 0.0030303 k( 74) = ( 0.5000000 0.1035817 -0.1035818), wk = 0.0030303 k( 75) = ( 0.5000000 0.1090334 -0.1090334), wk = 0.0030303 k( 76) = ( 0.5000000 0.1144851 -0.1144851), wk = 0.0030303 k( 77) = ( 0.5000000 0.1199368 -0.1199368), wk = 0.0030303 k( 78) = ( 0.5000000 0.1253884 -0.1253884), wk = 0.0030303 k( 79) = ( 0.5000000 0.1308401 -0.1308401), wk = 0.0030303 k( 80) = ( 0.5000000 0.1362918 -0.1362918), wk = 0.0030303 k( 81) = ( 0.5000000 0.1417435 -0.1417434), wk = 0.0030303 k( 82) = ( 0.5000000 0.1471951 -0.1471951), wk = 0.0030303 k( 83) = ( 0.5000000 0.1526468 -0.1526468), wk = 0.0030303 k( 84) = ( 0.5000000 0.1580985 -0.1580985), wk = 0.0030303 k( 85) = ( 0.5000000 0.1635501 -0.1635501), wk = 0.0030303 k( 86) = ( 0.5000000 0.1690018 -0.1690018), wk = 0.0030303 k( 87) = ( 0.5000000 0.1744535 -0.1744535), wk = 0.0030303 k( 88) = ( 0.8255465 0.5000000 0.1744535), wk = 0.0030303 k( 89) = ( 0.8200288 0.5000000 0.1799712), wk = 0.0030303 k( 90) = ( 0.8145111 0.5000000 0.1854890), wk = 0.0030303 k( 91) = ( 0.8089933 0.5000000 0.1910067), wk = 0.0030303 k( 92) = ( 0.8034756 0.5000000 0.1965244), wk = 0.0030303 k( 93) = ( 0.7979578 0.5000000 0.2020422), wk = 0.0030303 k( 94) = ( 0.7924401 0.5000000 0.2075599), wk = 0.0030303 k( 95) = ( 0.7869224 0.5000000 0.2130776), wk = 0.0030303 k( 96) = ( 0.7814046 0.5000000 0.2185954), wk = 0.0030303 k( 97) = ( 0.7758869 0.5000000 0.2241131), wk = 0.0030303 k( 98) = ( 0.7703691 0.5000000 0.2296309), wk = 0.0030303 k( 99) = ( 0.7648514 0.5000000 0.2351486), wk = 0.0030303 k( 100) = ( 0.7593337 0.5000000 0.2406663), wk = 0.0030303 k( 101) = ( 0.7538159 0.5000000 0.2461841), wk = 0.0030303 k( 102) = ( 0.7482982 0.5000000 0.2517018), wk = 0.0030303 k( 103) = ( 0.7427805 0.5000000 0.2572195), wk = 0.0030303 k( 104) = ( 0.7372627 0.5000000 0.2627373), wk = 0.0030303 k( 105) = ( 0.7317450 0.5000000 0.2682550), wk = 0.0030303 k( 106) = ( 0.7262272 0.5000000 0.2737728), wk = 0.0030303 k( 107) = ( 0.7207095 0.5000000 0.2792905), wk = 0.0030303 k( 108) = ( 0.7151918 0.5000000 0.2848082), wk = 0.0030303 k( 109) = ( 0.7096740 0.5000000 0.2903260), wk = 0.0030303 k( 110) = ( 0.7041563 0.5000000 0.2958437), wk = 0.0030303 k( 111) = ( 0.6986386 0.5000000 0.3013614), wk = 0.0030303 k( 112) = ( 0.6931208 0.5000000 0.3068792), wk = 0.0030303 k( 113) = ( 0.6876031 0.5000000 0.3123969), wk = 0.0030303 k( 114) = ( 0.6820854 0.5000000 0.3179147), wk = 0.0030303 k( 115) = ( 0.6765676 0.5000000 0.3234324), wk = 0.0030303 k( 116) = ( 0.6710499 0.5000000 0.3289501), wk = 0.0030303 k( 117) = ( 0.6655321 0.5000000 0.3344679), wk = 0.0030303 k( 118) = ( 0.6600144 0.5000000 0.3399856), wk = 0.0030303 k( 119) = ( 0.6544967 0.5000000 0.3455033), wk = 0.0030303 k( 120) = ( 0.6489789 0.5000000 0.3510211), wk = 0.0030303 k( 121) = ( 0.6434612 0.5000000 0.3565388), wk = 0.0030303 k( 122) = ( 0.6379434 0.5000000 0.3620566), wk = 0.0030303 k( 123) = ( 0.6324257 0.5000000 0.3675743), wk = 0.0030303 k( 124) = ( 0.6269080 0.5000000 0.3730920), wk = 0.0030303 k( 125) = ( 0.6213902 0.5000000 0.3786098), wk = 0.0030303 k( 126) = ( 0.6158725 0.5000000 0.3841275), wk = 0.0030303 k( 127) = ( 0.6103548 0.5000000 0.3896452), wk = 0.0030303 k( 128) = ( 0.6048370 0.5000000 0.3951630), wk = 0.0030303 k( 129) = ( 0.5993193 0.5000000 0.4006807), wk = 0.0030303 k( 130) = ( 0.5938015 0.5000000 0.4061985), wk = 0.0030303 k( 131) = ( 0.5882838 0.5000000 0.4117162), wk = 0.0030303 k( 132) = ( 0.5827661 0.5000000 0.4172339), wk = 0.0030303 k( 133) = ( 0.5772483 0.5000000 0.4227517), wk = 0.0030303 k( 134) = ( 0.5717306 0.5000000 0.4282694), wk = 0.0030303 k( 135) = ( 0.5662128 0.5000000 0.4337872), wk = 0.0030303 k( 136) = ( 0.5606951 0.5000000 0.4393049), wk = 0.0030303 k( 137) = ( 0.5551774 0.5000000 0.4448226), wk = 0.0030303 k( 138) = ( 0.5496596 0.5000000 0.4503404), wk = 0.0030303 k( 139) = ( 0.5441419 0.5000000 0.4558581), wk = 0.0030303 k( 140) = ( 0.5386242 0.5000000 0.4613758), wk = 0.0030303 k( 141) = ( 0.5331064 0.5000000 0.4668936), wk = 0.0030303 k( 142) = ( 0.5275887 0.5000000 0.4724113), wk = 0.0030303 k( 143) = ( 0.5220710 0.5000000 0.4779291), wk = 0.0030303 k( 144) = ( 0.5165532 0.5000000 0.4834468), wk = 0.0030303 k( 145) = ( 0.5110355 0.5000000 0.4889645), wk = 0.0030303 k( 146) = ( 0.5055177 0.5000000 0.4944823), wk = 0.0030303 k( 147) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030303 k( 148) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030303 k( 149) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0030303 k( 150) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0030303 k( 151) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0030303 k( 152) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0030303 k( 153) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0030303 k( 154) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0030303 k( 155) = ( 0.2941177 0.2941177 0.2941177), wk = 0.0030303 k( 156) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0030303 k( 157) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0030303 k( 158) = ( 0.2058823 0.2058824 0.2058824), wk = 0.0030303 k( 159) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0030303 k( 160) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0030303 k( 161) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0030303 k( 162) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0030303 k( 163) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0030303 k( 164) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0030303 k( 165) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030303 k( 166) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030303 k( 167) = ( 0.0055283 0.0000000 -0.0055283), wk = 0.0030303 k( 168) = ( 0.0110566 0.0000000 -0.0110566), wk = 0.0030303 k( 169) = ( 0.0165849 0.0000000 -0.0165849), wk = 0.0030303 k( 170) = ( 0.0221132 0.0000000 -0.0221132), wk = 0.0030303 k( 171) = ( 0.0276415 0.0000000 -0.0276415), wk = 0.0030303 k( 172) = ( 0.0331698 0.0000000 -0.0331698), wk = 0.0030303 k( 173) = ( 0.0386982 -0.0000000 -0.0386981), wk = 0.0030303 k( 174) = ( 0.0442265 0.0000000 -0.0442265), wk = 0.0030303 k( 175) = ( 0.0497548 0.0000000 -0.0497548), wk = 0.0030303 k( 176) = ( 0.0552831 0.0000000 -0.0552831), wk = 0.0030303 k( 177) = ( 0.0608114 0.0000000 -0.0608114), wk = 0.0030303 k( 178) = ( 0.0663397 0.0000000 -0.0663397), wk = 0.0030303 k( 179) = ( 0.0718680 0.0000000 -0.0718680), wk = 0.0030303 k( 180) = ( 0.0773963 -0.0000000 -0.0773963), wk = 0.0030303 k( 181) = ( 0.0829246 0.0000000 -0.0829246), wk = 0.0030303 k( 182) = ( 0.0884529 -0.0000000 -0.0884529), wk = 0.0030303 k( 183) = ( 0.0939812 0.0000000 -0.0939812), wk = 0.0030303 k( 184) = ( 0.0995095 0.0000000 -0.0995095), wk = 0.0030303 k( 185) = ( 0.1050378 0.0000000 -0.1050378), wk = 0.0030303 k( 186) = ( 0.1105661 0.0000000 -0.1105661), wk = 0.0030303 k( 187) = ( 0.1160945 0.0000000 -0.1160944), wk = 0.0030303 k( 188) = ( 0.1216228 0.0000000 -0.1216228), wk = 0.0030303 k( 189) = ( 0.1271511 0.0000000 -0.1271511), wk = 0.0030303 k( 190) = ( 0.1326794 0.0000000 -0.1326794), wk = 0.0030303 k( 191) = ( 0.1382077 0.0000000 -0.1382077), wk = 0.0030303 k( 192) = ( 0.1437360 0.0000000 -0.1437360), wk = 0.0030303 k( 193) = ( 0.1492643 0.0000000 -0.1492643), wk = 0.0030303 k( 194) = ( 0.1547926 -0.0000000 -0.1547926), wk = 0.0030303 k( 195) = ( 0.1603209 0.0000000 -0.1603209), wk = 0.0030303 k( 196) = ( 0.1658492 0.0000000 -0.1658492), wk = 0.0030303 k( 197) = ( 0.1713775 0.0000000 -0.1713775), wk = 0.0030303 k( 198) = ( 0.1769058 -0.0000000 -0.1769058), wk = 0.0030303 k( 199) = ( 0.1824341 0.0000000 -0.1824341), wk = 0.0030303 k( 200) = ( 0.1879624 0.0000000 -0.1879624), wk = 0.0030303 k( 201) = ( 0.1934907 0.0000000 -0.1934907), wk = 0.0030303 k( 202) = ( 0.1990191 0.0000000 -0.1990191), wk = 0.0030303 k( 203) = ( 0.2045474 0.0000000 -0.2045474), wk = 0.0030303 k( 204) = ( 0.2100757 0.0000000 -0.2100757), wk = 0.0030303 k( 205) = ( 0.2156040 -0.0000000 -0.2156040), wk = 0.0030303 k( 206) = ( 0.2211323 -0.0000000 -0.2211323), wk = 0.0030303 k( 207) = ( 0.2266606 0.0000000 -0.2266606), wk = 0.0030303 k( 208) = ( 0.2321889 0.0000000 -0.2321889), wk = 0.0030303 k( 209) = ( 0.2377172 0.0000000 -0.2377172), wk = 0.0030303 k( 210) = ( 0.2432455 0.0000000 -0.2432455), wk = 0.0030303 k( 211) = ( 0.2487738 0.0000000 -0.2487738), wk = 0.0030303 k( 212) = ( 0.2543021 0.0000000 -0.2543021), wk = 0.0030303 k( 213) = ( 0.2598304 0.0000000 -0.2598304), wk = 0.0030303 k( 214) = ( 0.2653587 0.0000000 -0.2653587), wk = 0.0030303 k( 215) = ( 0.2708871 0.0000000 -0.2708871), wk = 0.0030303 k( 216) = ( 0.2764154 0.0000000 -0.2764154), wk = 0.0030303 k( 217) = ( 0.2819437 0.0000000 -0.2819437), wk = 0.0030303 k( 218) = ( 0.2874720 0.0000000 -0.2874720), wk = 0.0030303 k( 219) = ( 0.2930003 0.0000000 -0.2930003), wk = 0.0030303 k( 220) = ( 0.2985286 0.0000000 -0.2985286), wk = 0.0030303 k( 221) = ( 0.3040569 0.0000000 -0.3040569), wk = 0.0030303 k( 222) = ( 0.3095852 -0.0000000 -0.3095852), wk = 0.0030303 k( 223) = ( 0.3151135 0.0000000 -0.3151135), wk = 0.0030303 k( 224) = ( 0.3206418 0.0000000 -0.3206418), wk = 0.0030303 k( 225) = ( 0.3261701 0.0000000 -0.3261701), wk = 0.0030303 k( 226) = ( 0.3316984 0.0000000 -0.3316984), wk = 0.0030303 k( 227) = ( 0.3372267 0.0000000 -0.3372267), wk = 0.0030303 k( 228) = ( 0.6627733 0.3372267 0.0000000), wk = 0.0030303 k( 229) = ( 0.6573475 0.3426525 0.0000000), wk = 0.0030303 k( 230) = ( 0.6519217 0.3480783 0.0000000), wk = 0.0030303 k( 231) = ( 0.6464959 0.3535041 0.0000000), wk = 0.0030303 k( 232) = ( 0.6410702 0.3589298 0.0000000), wk = 0.0030303 k( 233) = ( 0.6356444 0.3643556 0.0000000), wk = 0.0030303 k( 234) = ( 0.6302186 0.3697814 0.0000000), wk = 0.0030303 k( 235) = ( 0.6247928 0.3752072 -0.0000000), wk = 0.0030303 k( 236) = ( 0.6193671 0.3806329 0.0000000), wk = 0.0030303 k( 237) = ( 0.6139413 0.3860587 0.0000000), wk = 0.0030303 k( 238) = ( 0.6085155 0.3914845 0.0000000), wk = 0.0030303 k( 239) = ( 0.6030897 0.3969103 0.0000000), wk = 0.0030303 k( 240) = ( 0.5976640 0.4023360 -0.0000000), wk = 0.0030303 k( 241) = ( 0.5922382 0.4077618 0.0000000), wk = 0.0030303 k( 242) = ( 0.5868124 0.4131876 0.0000000), wk = 0.0030303 k( 243) = ( 0.5813866 0.4186134 -0.0000000), wk = 0.0030303 k( 244) = ( 0.5759609 0.4240391 -0.0000000), wk = 0.0030303 k( 245) = ( 0.5705351 0.4294649 -0.0000000), wk = 0.0030303 k( 246) = ( 0.5651093 0.4348907 -0.0000000), wk = 0.0030303 k( 247) = ( 0.5596835 0.4403165 0.0000000), wk = 0.0030303 k( 248) = ( 0.5542577 0.4457423 0.0000000), wk = 0.0030303 k( 249) = ( 0.5488320 0.4511680 -0.0000000), wk = 0.0030303 k( 250) = ( 0.5434062 0.4565938 0.0000000), wk = 0.0030303 k( 251) = ( 0.5379804 0.4620196 0.0000000), wk = 0.0030303 k( 252) = ( 0.5325547 0.4674454 -0.0000000), wk = 0.0030303 k( 253) = ( 0.5271289 0.4728711 -0.0000000), wk = 0.0030303 k( 254) = ( 0.5217031 0.4782969 0.0000000), wk = 0.0030303 k( 255) = ( 0.5162773 0.4837227 -0.0000000), wk = 0.0030303 k( 256) = ( 0.5108516 0.4891485 0.0000000), wk = 0.0030303 k( 257) = ( 0.5054258 0.4945742 0.0000000), wk = 0.0030303 k( 258) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0030303 k( 259) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0030303 k( 260) = ( 0.5271289 0.5271289 0.0290756), wk = 0.0030303 k( 261) = ( 0.5542577 0.5542577 0.0581512), wk = 0.0030303 k( 262) = ( 0.5813866 0.5813866 0.0872267), wk = 0.0030303 k( 263) = ( 0.6085155 0.6085155 0.1163023), wk = 0.0030303 k( 264) = ( 0.6356444 0.6356444 0.1453779), wk = 0.0030303 k( 265) = ( 0.6627733 0.6627733 0.1744535), wk = 0.0030303 k( 266) = ( 0.6627733 0.6627733 0.1744535), wk = 0.0030303 k( 267) = ( 0.6595816 0.6595816 0.1808367), wk = 0.0030303 k( 268) = ( 0.6563900 0.6563900 0.1872200), wk = 0.0030303 k( 269) = ( 0.6531984 0.6531984 0.1936033), wk = 0.0030303 k( 270) = ( 0.6500067 0.6500067 0.1999865), wk = 0.0030303 k( 271) = ( 0.6468151 0.6468151 0.2063698), wk = 0.0030303 k( 272) = ( 0.6436235 0.6436235 0.2127531), wk = 0.0030303 k( 273) = ( 0.6404318 0.6404318 0.2191363), wk = 0.0030303 k( 274) = ( 0.6372402 0.6372402 0.2255196), wk = 0.0030303 k( 275) = ( 0.6340486 0.6340486 0.2319029), wk = 0.0030303 k( 276) = ( 0.6308569 0.6308569 0.2382861), wk = 0.0030303 k( 277) = ( 0.6276653 0.6276653 0.2446694), wk = 0.0030303 k( 278) = ( 0.6244737 0.6244737 0.2510527), wk = 0.0030303 k( 279) = ( 0.6212820 0.6212820 0.2574359), wk = 0.0030303 k( 280) = ( 0.6180904 0.6180904 0.2638192), wk = 0.0030303 k( 281) = ( 0.6148988 0.6148988 0.2702025), wk = 0.0030303 k( 282) = ( 0.6117071 0.6117071 0.2765857), wk = 0.0030303 k( 283) = ( 0.6085155 0.6085155 0.2829690), wk = 0.0030303 k( 284) = ( 0.6053239 0.6053239 0.2893523), wk = 0.0030303 k( 285) = ( 0.6021322 0.6021322 0.2957355), wk = 0.0030303 k( 286) = ( 0.5989406 0.5989406 0.3021188), wk = 0.0030303 k( 287) = ( 0.5957490 0.5957490 0.3085020), wk = 0.0030303 k( 288) = ( 0.5925573 0.5925574 0.3148853), wk = 0.0030303 k( 289) = ( 0.5893657 0.5893657 0.3212686), wk = 0.0030303 k( 290) = ( 0.5861741 0.5861741 0.3276518), wk = 0.0030303 k( 291) = ( 0.5829825 0.5829825 0.3340351), wk = 0.0030303 k( 292) = ( 0.5797908 0.5797908 0.3404184), wk = 0.0030303 k( 293) = ( 0.5765992 0.5765992 0.3468016), wk = 0.0030303 k( 294) = ( 0.5734075 0.5734075 0.3531849), wk = 0.0030303 k( 295) = ( 0.5702159 0.5702159 0.3595682), wk = 0.0030303 k( 296) = ( 0.5670243 0.5670243 0.3659514), wk = 0.0030303 k( 297) = ( 0.5638327 0.5638327 0.3723347), wk = 0.0030303 k( 298) = ( 0.5606410 0.5606410 0.3787180), wk = 0.0030303 k( 299) = ( 0.5574494 0.5574494 0.3851012), wk = 0.0030303 k( 300) = ( 0.5542577 0.5542577 0.3914845), wk = 0.0030303 k( 301) = ( 0.5510661 0.5510661 0.3978678), wk = 0.0030303 k( 302) = ( 0.5478745 0.5478745 0.4042510), wk = 0.0030303 k( 303) = ( 0.5446829 0.5446829 0.4106343), wk = 0.0030303 k( 304) = ( 0.5414912 0.5414912 0.4170176), wk = 0.0030303 k( 305) = ( 0.5382996 0.5382996 0.4234008), wk = 0.0030303 k( 306) = ( 0.5351080 0.5351080 0.4297841), wk = 0.0030303 k( 307) = ( 0.5319163 0.5319163 0.4361674), wk = 0.0030303 k( 308) = ( 0.5287247 0.5287247 0.4425506), wk = 0.0030303 k( 309) = ( 0.5255331 0.5255331 0.4489339), wk = 0.0030303 k( 310) = ( 0.5223414 0.5223414 0.4553171), wk = 0.0030303 k( 311) = ( 0.5191498 0.5191498 0.4617004), wk = 0.0030303 k( 312) = ( 0.5159582 0.5159582 0.4680837), wk = 0.0030303 k( 313) = ( 0.5127665 0.5127665 0.4744669), wk = 0.0030303 k( 314) = ( 0.5095749 0.5095749 0.4808502), wk = 0.0030303 k( 315) = ( 0.5063833 0.5063833 0.4872335), wk = 0.0030303 k( 316) = ( 0.5031916 0.5031916 0.4936167), wk = 0.0030303 k( 317) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030303 k( 318) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030303 k( 319) = ( 0.5271289 0.0281022 0.0281022), wk = 0.0030303 k( 320) = ( 0.5542577 0.0562045 0.0562045), wk = 0.0030303 k( 321) = ( 0.5813866 0.0843067 0.0843067), wk = 0.0030303 k( 322) = ( 0.6085155 0.1124089 0.1124089), wk = 0.0030303 k( 323) = ( 0.6356444 0.1405111 0.1405111), wk = 0.0030303 k( 324) = ( 0.6627733 0.1686134 0.1686134), wk = 0.0030303 k( 325) = ( 0.6899021 0.1967156 0.1967156), wk = 0.0030303 k( 326) = ( 0.7170310 0.2248178 0.2248178), wk = 0.0030303 k( 327) = ( 0.7441599 0.2529201 0.2529201), wk = 0.0030303 k( 328) = ( 0.7712888 0.2810223 0.2810223), wk = 0.0030303 k( 329) = ( 0.7984176 0.3091245 0.3091245), wk = 0.0030303 k( 330) = ( 0.8255465 0.3372267 0.3372267), wk = 0.0030303 Dense grid: 43299 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 32023 G-vectors FFT dimensions: ( 81, 81, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 234, 30) NL pseudopotentials 0.11 Mb ( 117, 60) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.01 Mb ( 1204) G-vector shells 0.01 Mb ( 1026) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.43 Mb ( 234, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.05 Mb ( 60, 2, 30) The potential is recalculated from file : ./ZrBr.save/charge-density.dat Starting wfc are 52 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.9 secs Computing kpt #: 2 total cpu time spent up to now is 4.8 secs Computing kpt #: 3 total cpu time spent up to now is 5.9 secs Computing kpt #: 4 total cpu time spent up to now is 6.9 secs Computing kpt #: 5 total cpu time spent up to now is 7.9 secs Computing kpt #: 6 total cpu time spent up to now is 8.8 secs Computing kpt #: 7 total cpu time spent up to now is 9.7 secs Computing kpt #: 8 total cpu time spent up to now is 10.6 secs Computing kpt #: 9 total cpu time spent up to now is 11.6 secs Computing kpt #: 10 total cpu time spent up to now is 12.6 secs Computing kpt #: 11 total cpu time spent up to now is 13.6 secs Computing kpt #: 12 total cpu time spent up to now is 14.5 secs Computing kpt #: 13 total cpu time spent up to now is 15.4 secs Computing kpt #: 14 total cpu time spent up to now is 16.5 secs Computing kpt #: 15 total cpu time spent up to now is 17.5 secs Computing kpt #: 16 total cpu time spent up to now is 18.6 secs Computing kpt #: 17 total cpu time spent up to now is 19.6 secs Computing kpt #: 18 total cpu time spent up to now is 20.7 secs Computing kpt #: 19 total cpu time spent up to now is 21.8 secs Computing kpt #: 20 total cpu time spent up to now is 22.8 secs Computing kpt #: 21 total cpu time spent up to now is 23.9 secs Computing kpt #: 22 total cpu time spent up to now is 25.0 secs Computing kpt #: 23 total cpu time spent up to now is 26.1 secs Computing kpt #: 24 total cpu time spent up to now is 27.3 secs Computing kpt #: 25 total cpu time spent up to now is 28.4 secs Computing kpt #: 26 total cpu time spent up to now is 29.9 secs Computing kpt #: 27 total cpu time spent up to now is 31.0 secs Computing kpt #: 28 total cpu time spent up to now is 32.1 secs Computing kpt #: 29 total cpu time spent up to now is 33.2 secs Computing kpt #: 30 total cpu time spent up to now is 34.4 secs Computing kpt #: 31 total cpu time spent up to now is 35.5 secs Computing kpt #: 32 total cpu time spent up to now is 36.4 secs Computing kpt #: 33 total cpu time spent up to now is 37.6 secs Computing kpt #: 34 total cpu time spent up to now is 38.7 secs Computing kpt #: 35 total cpu time spent up to now is 40.0 secs Computing kpt #: 36 total cpu time spent up to now is 41.3 secs Computing kpt #: 37 total cpu time spent up to now is 42.6 secs Computing kpt #: 38 total cpu time spent up to now is 43.9 secs Computing kpt #: 39 total cpu time spent up to now is 45.2 secs Computing kpt #: 40 total cpu time spent up to now is 46.5 secs Computing kpt #: 41 total cpu time spent up to now is 47.8 secs Computing kpt #: 42 total cpu time spent up to now is 49.0 secs Computing kpt #: 43 total cpu time spent up to now is 50.2 secs Computing kpt #: 44 total cpu time spent up to now is 51.3 secs Computing kpt #: 45 total cpu time spent up to now is 52.5 secs Computing kpt #: 46 total cpu time spent up to now is 53.6 secs Computing kpt #: 47 total cpu time spent up to now is 54.8 secs Computing kpt #: 48 total cpu time spent up to now is 56.0 secs Computing kpt #: 49 total cpu time spent up to now is 57.2 secs Computing kpt #: 50 total cpu time spent up to now is 58.6 secs Computing kpt #: 51 total cpu time spent up to now is 60.3 secs Computing kpt #: 52 total cpu time spent up to now is 62.0 secs Computing kpt #: 53 total cpu time spent up to now is 63.7 secs Computing kpt #: 54 total cpu time spent up to now is 65.3 secs Computing kpt #: 55 total cpu time spent up to now is 67.0 secs Computing kpt #: 56 total cpu time spent up to now is 69.0 secs Computing kpt #: 57 total cpu time spent up to now is 70.6 secs Computing kpt #: 58 total cpu time spent up to now is 72.3 secs Computing kpt #: 59 total cpu time spent up to now is 73.6 secs Computing kpt #: 60 total cpu time spent up to now is 75.0 secs Computing kpt #: 61 total cpu time spent up to now is 76.3 secs Computing kpt #: 62 total cpu time spent up to now is 77.6 secs Computing kpt #: 63 total cpu time spent up to now is 78.9 secs Computing kpt #: 64 total cpu time spent up to now is 80.2 secs Computing kpt #: 65 total cpu time spent up to now is 81.5 secs Computing kpt #: 66 total cpu time spent up to now is 82.8 secs Computing kpt #: 67 total cpu time spent up to now is 84.0 secs Computing kpt #: 68 total cpu time spent up to now is 85.2 secs Computing kpt #: 69 total cpu time spent up to now is 86.4 secs Computing kpt #: 70 total cpu time spent up to now is 87.6 secs Computing kpt #: 71 total cpu time spent up to now is 88.7 secs Computing kpt #: 72 total cpu time spent up to now is 89.8 secs Computing kpt #: 73 total cpu time spent up to now is 90.9 secs Computing kpt #: 74 total cpu time spent up to now is 92.0 secs Computing kpt #: 75 total cpu time spent up to now is 93.0 secs Computing kpt #: 76 total cpu time spent up to now is 94.1 secs Computing kpt #: 77 total cpu time spent up to now is 95.1 secs Computing kpt #: 78 total cpu time spent up to now is 96.2 secs Computing kpt #: 79 total cpu time spent up to now is 97.2 secs Computing kpt #: 80 total cpu time spent up to now is 98.2 secs Computing kpt #: 81 total cpu time spent up to now is 99.3 secs Computing kpt #: 82 total cpu time spent up to now is 100.3 secs Computing kpt #: 83 total cpu time spent up to now is 101.4 secs Computing kpt #: 84 total cpu time spent up to now is 102.4 secs Computing kpt #: 85 total cpu time spent up to now is 103.5 secs Computing kpt #: 86 total cpu time spent up to now is 104.6 secs Computing kpt #: 87 total cpu time spent up to now is 105.7 secs Computing kpt #: 88 total cpu time spent up to now is 106.8 secs Computing kpt #: 89 total cpu time spent up to now is 107.9 secs Computing kpt #: 90 total cpu time spent up to now is 109.0 secs Computing kpt #: 91 total cpu time spent up to now is 110.1 secs Computing kpt #: 92 total cpu time spent up to now is 111.1 secs Computing kpt #: 93 total cpu time spent up to now is 112.1 secs Computing kpt #: 94 total cpu time spent up to now is 113.1 secs Computing kpt #: 95 total cpu time spent up to now is 114.1 secs Computing kpt #: 96 total cpu time spent up to now is 115.0 secs Computing kpt #: 97 total cpu time spent up to now is 115.9 secs Computing kpt #: 98 total cpu time spent up to now is 116.7 secs Computing kpt #: 99 total cpu time spent up to now is 117.5 secs Computing kpt #: 100 total cpu time spent up to now is 118.3 secs Computing kpt #: 101 total cpu time spent up to now is 119.2 secs Computing kpt #: 102 total cpu time spent up to now is 120.1 secs Computing kpt #: 103 total cpu time spent up to now is 120.9 secs Computing kpt #: 104 total cpu time spent up to now is 121.7 secs Computing kpt #: 105 total cpu time spent up to now is 122.6 secs Computing kpt #: 106 total cpu time spent up to now is 123.4 secs Computing kpt #: 107 total cpu time spent up to now is 124.3 secs Computing kpt #: 108 total cpu time spent up to now is 125.1 secs Computing kpt #: 109 total cpu time spent up to now is 126.0 secs Computing kpt #: 110 total cpu time spent up to now is 126.8 secs Computing kpt #: 111 total cpu time spent up to now is 127.7 secs Computing kpt #: 112 total cpu time spent up to now is 128.6 secs Computing kpt #: 113 total cpu time spent up to now is 129.4 secs Computing kpt #: 114 total cpu time spent up to now is 130.3 secs Computing kpt #: 115 total cpu time spent up to now is 131.2 secs Computing kpt #: 116 total cpu time spent up to now is 132.1 secs Computing kpt #: 117 total cpu time spent up to now is 133.0 secs Computing kpt #: 118 total cpu time spent up to now is 133.9 secs Computing kpt #: 119 total cpu time spent up to now is 134.8 secs Computing kpt #: 120 total cpu time spent up to now is 135.8 secs Computing kpt #: 121 total cpu time spent up to now is 136.7 secs Computing kpt #: 122 total cpu time spent up to now is 137.6 secs Computing kpt #: 123 total cpu time spent up to now is 138.6 secs Computing kpt #: 124 total cpu time spent up to now is 139.5 secs Computing kpt #: 125 total cpu time spent up to now is 140.6 secs Computing kpt #: 126 total cpu time spent up to now is 141.5 secs Computing kpt #: 127 total cpu time spent up to now is 142.4 secs Computing kpt #: 128 total cpu time spent up to now is 143.5 secs Computing kpt #: 129 total cpu time spent up to now is 144.6 secs Computing kpt #: 130 total cpu time spent up to now is 145.6 secs Computing kpt #: 131 total cpu time spent up to now is 146.7 secs Computing kpt #: 132 total cpu time spent up to now is 147.7 secs Computing kpt #: 133 total cpu time spent up to now is 150.5 secs Computing kpt #: 134 total cpu time spent up to now is 151.6 secs Computing kpt #: 135 total cpu time spent up to now is 152.6 secs Computing kpt #: 136 total cpu time spent up to now is 153.7 secs Computing kpt #: 137 total cpu time spent up to now is 154.7 secs Computing kpt #: 138 total cpu time spent up to now is 155.8 secs Computing kpt #: 139 total cpu time spent up to now is 156.8 secs Computing kpt #: 140 total cpu time spent up to now is 157.9 secs Computing kpt #: 141 total cpu time spent up to now is 158.9 secs Computing kpt #: 142 total cpu time spent up to now is 160.0 secs Computing kpt #: 143 total cpu time spent up to now is 161.0 secs Computing kpt #: 144 total cpu time spent up to now is 162.0 secs Computing kpt #: 145 total cpu time spent up to now is 163.1 secs Computing kpt #: 146 total cpu time spent up to now is 164.1 secs Computing kpt #: 147 total cpu time spent up to now is 165.2 secs Computing kpt #: 148 total cpu time spent up to now is 166.2 secs Computing kpt #: 149 total cpu time spent up to now is 167.2 secs Computing kpt #: 150 total cpu time spent up to now is 168.3 secs Computing kpt #: 151 total cpu time spent up to now is 169.3 secs Computing kpt #: 152 total cpu time spent up to now is 170.3 secs Computing kpt #: 153 total cpu time spent up to now is 171.3 secs Computing kpt #: 154 total cpu time spent up to now is 172.4 secs Computing kpt #: 155 total cpu time spent up to now is 173.4 secs Computing kpt #: 156 total cpu time spent up to now is 174.4 secs Computing kpt #: 157 total cpu time spent up to now is 175.4 secs Computing kpt #: 158 total cpu time spent up to now is 176.4 secs Computing kpt #: 159 total cpu time spent up to now is 177.4 secs Computing kpt #: 160 total cpu time spent up to now is 178.5 secs Computing kpt #: 161 total cpu time spent up to now is 179.5 secs Computing kpt #: 162 total cpu time spent up to now is 180.5 secs Computing kpt #: 163 total cpu time spent up to now is 181.5 secs Computing kpt #: 164 total cpu time spent up to now is 182.5 secs Computing kpt #: 165 total cpu time spent up to now is 183.5 secs Computing kpt #: 166 total cpu time spent up to now is 184.4 secs Computing kpt #: 167 total cpu time spent up to now is 185.4 secs Computing kpt #: 168 total cpu time spent up to now is 186.4 secs Computing kpt #: 169 total cpu time spent up to now is 187.5 secs Computing kpt #: 170 total cpu time spent up to now is 188.4 secs Computing kpt #: 171 total cpu time spent up to now is 189.3 secs Computing kpt #: 172 total cpu time spent up to now is 190.2 secs Computing kpt #: 173 total cpu time spent up to now is 191.2 secs Computing kpt #: 174 total cpu time spent up to now is 192.1 secs Computing kpt #: 175 total cpu time spent up to now is 193.1 secs Computing kpt #: 176 total cpu time spent up to now is 194.1 secs Computing kpt #: 177 total cpu time spent up to now is 197.4 secs Computing kpt #: 178 total cpu time spent up to now is 198.5 secs Computing kpt #: 179 total cpu time spent up to now is 199.5 secs Computing kpt #: 180 total cpu time spent up to now is 200.6 secs Computing kpt #: 181 total cpu time spent up to now is 201.6 secs Computing kpt #: 182 total cpu time spent up to now is 202.7 secs Computing kpt #: 183 total cpu time spent up to now is 203.7 secs Computing kpt #: 184 total cpu time spent up to now is 204.8 secs Computing kpt #: 185 total cpu time spent up to now is 205.8 secs Computing kpt #: 186 total cpu time spent up to now is 206.7 secs Computing kpt #: 187 total cpu time spent up to now is 207.7 secs Computing kpt #: 188 total cpu time spent up to now is 208.8 secs Computing kpt #: 189 total cpu time spent up to now is 209.8 secs Computing kpt #: 190 total cpu time spent up to now is 210.7 secs Computing kpt #: 191 total cpu time spent up to now is 211.6 secs Computing kpt #: 192 total cpu time spent up to now is 212.4 secs Computing kpt #: 193 total cpu time spent up to now is 213.3 secs Computing kpt #: 194 total cpu time spent up to now is 214.2 secs Computing kpt #: 195 total cpu time spent up to now is 215.0 secs Computing kpt #: 196 total cpu time spent up to now is 215.9 secs Computing kpt #: 197 total cpu time spent up to now is 216.7 secs Computing kpt #: 198 total cpu time spent up to now is 217.6 secs Computing kpt #: 199 total cpu time spent up to now is 218.4 secs Computing kpt #: 200 total cpu time spent up to now is 219.2 secs Computing kpt #: 201 total cpu time spent up to now is 220.0 secs Computing kpt #: 202 total cpu time spent up to now is 220.8 secs Computing kpt #: 203 total cpu time spent up to now is 221.6 secs Computing kpt #: 204 total cpu time spent up to now is 222.4 secs Computing kpt #: 205 total cpu time spent up to now is 223.2 secs Computing kpt #: 206 total cpu time spent up to now is 224.0 secs Computing kpt #: 207 total cpu time spent up to now is 224.8 secs Computing kpt #: 208 total cpu time spent up to now is 225.6 secs Computing kpt #: 209 total cpu time spent up to now is 226.4 secs Computing kpt #: 210 total cpu time spent up to now is 227.2 secs Computing kpt #: 211 total cpu time spent up to now is 228.1 secs Computing kpt #: 212 total cpu time spent up to now is 228.9 secs Computing kpt #: 213 total cpu time spent up to now is 229.7 secs Computing kpt #: 214 total cpu time spent up to now is 230.5 secs Computing kpt #: 215 total cpu time spent up to now is 231.4 secs Computing kpt #: 216 total cpu time spent up to now is 232.2 secs Computing kpt #: 217 total cpu time spent up to now is 233.2 secs Computing kpt #: 218 total cpu time spent up to now is 234.2 secs Computing kpt #: 219 total cpu time spent up to now is 235.2 secs Computing kpt #: 220 total cpu time spent up to now is 236.2 secs Computing kpt #: 221 total cpu time spent up to now is 237.2 secs Computing kpt #: 222 total cpu time spent up to now is 238.2 secs Computing kpt #: 223 total cpu time spent up to now is 239.2 secs Computing kpt #: 224 total cpu time spent up to now is 240.3 secs Computing kpt #: 225 total cpu time spent up to now is 241.3 secs Computing kpt #: 226 total cpu time spent up to now is 242.4 secs Computing kpt #: 227 total cpu time spent up to now is 243.4 secs Computing kpt #: 228 total cpu time spent up to now is 244.4 secs Computing kpt #: 229 total cpu time spent up to now is 245.4 secs Computing kpt #: 230 total cpu time spent up to now is 246.5 secs Computing kpt #: 231 total cpu time spent up to now is 247.6 secs Computing kpt #: 232 total cpu time spent up to now is 248.6 secs Computing kpt #: 233 total cpu time spent up to now is 249.7 secs Computing kpt #: 234 total cpu time spent up to now is 250.7 secs Computing kpt #: 235 total cpu time spent up to now is 252.0 secs Computing kpt #: 236 total cpu time spent up to now is 253.0 secs Computing kpt #: 237 total cpu time spent up to now is 254.0 secs Computing kpt #: 238 total cpu time spent up to now is 255.0 secs Computing kpt #: 239 total cpu time spent up to now is 256.2 secs Computing kpt #: 240 total cpu time spent up to now is 257.5 secs Computing kpt #: 241 total cpu time spent up to now is 258.6 secs Computing kpt #: 242 total cpu time spent up to now is 259.7 secs Computing kpt #: 243 total cpu time spent up to now is 260.8 secs Computing kpt #: 244 total cpu time spent up to now is 261.9 secs Computing kpt #: 245 total cpu time spent up to now is 263.0 secs Computing kpt #: 246 total cpu time spent up to now is 264.1 secs Computing kpt #: 247 total cpu time spent up to now is 265.3 secs Computing kpt #: 248 total cpu time spent up to now is 266.4 secs Computing kpt #: 249 total cpu time spent up to now is 267.6 secs Computing kpt #: 250 total cpu time spent up to now is 268.8 secs Computing kpt #: 251 total cpu time spent up to now is 270.0 secs Computing kpt #: 252 total cpu time spent up to now is 271.2 secs Computing kpt #: 253 total cpu time spent up to now is 272.5 secs Computing kpt #: 254 total cpu time spent up to now is 274.0 secs Computing kpt #: 255 total cpu time spent up to now is 275.9 secs Computing kpt #: 256 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 278.2 secs Computing kpt #: 257 total cpu time spent up to now is 280.1 secs Computing kpt #: 258 total cpu time spent up to now is 281.6 secs Computing kpt #: 259 total cpu time spent up to now is 283.2 secs Computing kpt #: 260 total cpu time spent up to now is 285.1 secs Computing kpt #: 261 total cpu time spent up to now is 287.0 secs Computing kpt #: 262 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 289.4 secs Computing kpt #: 263 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 291.7 secs Computing kpt #: 264 total cpu time spent up to now is 293.7 secs Computing kpt #: 265 total cpu time spent up to now is 295.3 secs Computing kpt #: 266 total cpu time spent up to now is 297.0 secs Computing kpt #: 267 total cpu time spent up to now is 298.9 secs Computing kpt #: 268 total cpu time spent up to now is 300.6 secs Computing kpt #: 269 total cpu time spent up to now is 302.1 secs Computing kpt #: 270 total cpu time spent up to now is 303.5 secs Computing kpt #: 271 total cpu time spent up to now is 304.8 secs Computing kpt #: 272 total cpu time spent up to now is 306.0 secs Computing kpt #: 273 total cpu time spent up to now is 307.4 secs Computing kpt #: 274 total cpu time spent up to now is 308.7 secs Computing kpt #: 275 total cpu time spent up to now is 310.0 secs Computing kpt #: 276 total cpu time spent up to now is 311.4 secs Computing kpt #: 277 total cpu time spent up to now is 312.7 secs Computing kpt #: 278 total cpu time spent up to now is 314.1 secs Computing kpt #: 279 total cpu time spent up to now is 315.4 secs Computing kpt #: 280 total cpu time spent up to now is 316.7 secs Computing kpt #: 281 total cpu time spent up to now is 318.1 secs Computing kpt #: 282 total cpu time spent up to now is 319.4 secs Computing kpt #: 283 total cpu time spent up to now is 320.7 secs Computing kpt #: 284 total cpu time spent up to now is 322.0 secs Computing kpt #: 285 total cpu time spent up to now is 323.1 secs Computing kpt #: 286 total cpu time spent up to now is 324.2 secs Computing kpt #: 287 total cpu time spent up to now is 325.2 secs Computing kpt #: 288 total cpu time spent up to now is 326.3 secs Computing kpt #: 289 total cpu time spent up to now is 327.4 secs Computing kpt #: 290 total cpu time spent up to now is 328.5 secs Computing kpt #: 291 total cpu time spent up to now is 329.5 secs Computing kpt #: 292 total cpu time spent up to now is 330.6 secs Computing kpt #: 293 total cpu time spent up to now is 331.6 secs Computing kpt #: 294 total cpu time spent up to now is 332.7 secs Computing kpt #: 295 total cpu time spent up to now is 333.7 secs Computing kpt #: 296 total cpu time spent up to now is 334.8 secs Computing kpt #: 297 total cpu time spent up to now is 335.9 secs Computing kpt #: 298 total cpu time spent up to now is 336.9 secs Computing kpt #: 299 total cpu time spent up to now is 338.0 secs Computing kpt #: 300 total cpu time spent up to now is 339.0 secs Computing kpt #: 301 total cpu time spent up to now is 340.1 secs Computing kpt #: 302 total cpu time spent up to now is 341.1 secs Computing kpt #: 303 total cpu time spent up to now is 342.2 secs Computing kpt #: 304 total cpu time spent up to now is 343.2 secs Computing kpt #: 305 total cpu time spent up to now is 344.3 secs Computing kpt #: 306 total cpu time spent up to now is 345.3 secs Computing kpt #: 307 total cpu time spent up to now is 346.4 secs Computing kpt #: 308 total cpu time spent up to now is 347.4 secs Computing kpt #: 309 total cpu time spent up to now is 348.5 secs Computing kpt #: 310 total cpu time spent up to now is 349.5 secs Computing kpt #: 311 total cpu time spent up to now is 350.6 secs Computing kpt #: 312 total cpu time spent up to now is 351.6 secs Computing kpt #: 313 total cpu time spent up to now is 352.7 secs Computing kpt #: 314 total cpu time spent up to now is 353.7 secs Computing kpt #: 315 total cpu time spent up to now is 354.7 secs Computing kpt #: 316 total cpu time spent up to now is 355.7 secs Computing kpt #: 317 total cpu time spent up to now is 356.8 secs Computing kpt #: 318 total cpu time spent up to now is 358.3 secs Computing kpt #: 319 total cpu time spent up to now is 360.0 secs Computing kpt #: 320 total cpu time spent up to now is 361.5 secs Computing kpt #: 321 total cpu time spent up to now is 363.1 secs Computing kpt #: 322 total cpu time spent up to now is 364.8 secs Computing kpt #: 323 total cpu time spent up to now is 366.2 secs Computing kpt #: 324 total cpu time spent up to now is 367.9 secs Computing kpt #: 325 total cpu time spent up to now is 369.6 secs Computing kpt #: 326 total cpu time spent up to now is 371.3 secs Computing kpt #: 327 total cpu time spent up to now is 373.0 secs Computing kpt #: 328 total cpu time spent up to now is 374.7 secs Computing kpt #: 329 total cpu time spent up to now is 376.3 secs Computing kpt #: 330 total cpu time spent up to now is 378.1 secs ethr = 4.55E-08, avg # of iterations = 31.0 total cpu time spent up to now is 378.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4023 PWs) bands (ev): -9.8719 -9.8719 -9.6778 -9.6778 0.7651 0.7651 2.0471 2.0471 3.8118 3.8118 3.9903 3.9903 4.1443 4.1443 4.3274 4.3274 5.1718 5.1718 6.3833 6.3833 8.0358 8.0358 8.0783 8.0783 8.3990 8.3990 8.7040 8.7040 8.7374 8.7374 k = 0.0094-0.0245-0.0145 ( 4023 PWs) bands (ev): -9.8713 -9.8713 -9.6773 -9.6773 0.7663 0.7663 2.0477 2.0477 3.8096 3.8096 3.9867 3.9867 4.1423 4.1423 4.3234 4.3234 5.1749 5.1749 6.3829 6.3829 8.0343 8.0343 8.0770 8.0770 8.4007 8.4007 8.7053 8.7053 8.7382 8.7382 k = 0.0189-0.0489-0.0289 ( 4019 PWs) bands (ev): -9.8696 -9.8696 -9.6758 -9.6758 0.7698 0.7698 2.0496 2.0496 3.8029 3.8029 3.9759 3.9759 4.1363 4.1363 4.3120 4.3120 5.1839 5.1839 6.3815 6.3815 8.0291 8.0291 8.0740 8.0740 8.4055 8.4055 8.7089 8.7089 8.7408 8.7408 k = 0.0283-0.0734-0.0434 ( 4021 PWs) bands (ev): -9.8667 -9.8667 -9.6733 -9.6733 0.7756 0.7756 2.0528 2.0528 3.7915 3.7915 3.9574 3.9574 4.1265 4.1265 4.2944 4.2944 5.1981 5.1981 6.3793 6.3793 8.0188 8.0188 8.0709 8.0709 8.4133 8.4133 8.7149 8.7149 8.7450 8.7450 k = 0.0377-0.0979-0.0578 ( 4023 PWs) bands (ev): -9.8628 -9.8628 -9.6699 -9.6699 0.7838 0.7838 2.0572 2.0572 3.7750 3.7750 3.9310 3.9310 4.1130 4.1130 4.2727 4.2727 5.2167 5.2167 6.3762 6.3762 8.0025 8.0025 8.0694 8.0694 8.4236 8.4236 8.7230 8.7230 8.7508 8.7508 k = 0.0472-0.1223-0.0723 ( 4017 PWs) bands (ev): -9.8576 -9.8576 -9.6654 -9.6654 0.7942 0.7942 2.0628 2.0628 3.7530 3.7530 3.8961 3.8961 4.0961 4.0961 4.2489 4.2489 5.2386 5.2386 6.3724 6.3724 7.9803 7.9803 8.0698 8.0698 8.4356 8.4356 8.7329 8.7329 8.7585 8.7585 k = 0.0566-0.1468-0.0867 ( 4022 PWs) bands (ev): -9.8514 -9.8514 -9.6601 -9.6601 0.8069 0.8069 2.0695 2.0695 3.7248 3.7248 3.8528 3.8528 4.0762 4.0762 4.2250 4.2250 5.2629 5.2629 6.3678 6.3678 7.9531 7.9531 8.0720 8.0720 8.4487 8.4487 8.7442 8.7442 8.7682 8.7682 k = 0.0660-0.1713-0.1012 ( 4028 PWs) bands (ev): -9.8441 -9.8441 -9.6537 -9.6537 0.8218 0.8218 2.0773 2.0773 3.6899 3.6899 3.8013 3.8013 4.0538 4.0538 4.2021 4.2021 5.2888 5.2888 6.3625 6.3625 7.9218 7.9218 8.0757 8.0757 8.4620 8.4620 8.7565 8.7565 8.7802 8.7802 k = 0.0755-0.1957-0.1156 ( 4027 PWs) bands (ev): -9.8357 -9.8357 -9.6465 -9.6465 0.8388 0.8388 2.0861 2.0861 3.6478 3.6478 3.7426 3.7426 4.0298 4.0298 4.1807 4.1807 5.3157 5.3157 6.3566 6.3566 7.8870 7.8870 8.0810 8.0810 8.4746 8.4746 8.7696 8.7696 8.7949 8.7949 k = 0.0849-0.2202-0.1301 ( 4021 PWs) bands (ev): -9.8263 -9.8263 -9.6383 -9.6383 0.8579 0.8579 2.0959 2.0959 3.5979 3.5979 3.6777 3.6777 4.0051 4.0051 4.1606 4.1606 5.3431 5.3431 6.3503 6.3503 7.8492 7.8492 8.0878 8.0878 8.4855 8.4855 8.7835 8.7835 8.8123 8.8123 k = 0.0943-0.2447-0.1445 ( 4022 PWs) bands (ev): -9.8158 -9.8158 -9.6292 -9.6292 0.8790 0.8790 2.1064 2.1064 3.5400 3.5400 3.6080 3.6080 3.9803 3.9803 4.1414 4.1414 5.3708 5.3708 6.3436 6.3436 7.8091 7.8091 8.0964 8.0964 8.4940 8.4940 8.7986 8.7986 8.8322 8.8322 k = 0.1038-0.2691-0.1590 ( 4022 PWs) bands (ev): -9.8043 -9.8043 -9.6193 -9.6193 0.9021 0.9021 2.1177 2.1177 3.4739 3.4739 3.5351 3.5351 3.9558 3.9558 4.1226 4.1226 5.3984 5.3984 6.3366 6.3366 7.7669 7.7669 8.1067 8.1067 8.4992 8.4992 8.8156 8.8156 8.8544 8.8544 k = 0.1132-0.2936-0.1734 ( 4024 PWs) bands (ev): -9.7918 -9.7918 -9.6085 -9.6085 0.9270 0.9270 2.1296 2.1296 3.4001 3.4001 3.4599 3.4599 3.9317 3.9317 4.1038 4.1038 5.4258 5.4258 6.3294 6.3294 7.7230 7.7230 8.1188 8.1188 8.5006 8.5006 8.8347 8.8347 8.8788 8.8788 k = 0.1226-0.3181-0.1879 ( 4024 PWs) bands (ev): -9.7784 -9.7784 -9.5970 -9.5970 0.9536 0.9536 2.1419 2.1419 3.3198 3.3198 3.3826 3.3826 3.9081 3.9081 4.0848 4.0848 5.4529 5.4529 6.3221 6.3221 7.6778 7.6778 8.1327 8.1327 8.4981 8.4981 8.8564 8.8564 8.9052 8.9052 k = 0.1321-0.3425-0.2023 ( 4028 PWs) bands (ev): -9.7641 -9.7641 -9.5846 -9.5846 0.9819 0.9819 2.1544 2.1544 3.2348 3.2348 3.3029 3.3029 3.8847 3.8847 4.0654 4.0654 5.4796 5.4796 6.3150 6.3150 7.6316 7.6316 8.1485 8.1485 8.4918 8.4918 8.8805 8.8805 8.9337 8.9337 k = 0.1415-0.3670-0.2168 ( 4026 PWs) bands (ev): -9.7488 -9.7488 -9.5715 -9.5715 1.0117 1.0117 2.1670 2.1670 3.1464 3.1464 3.2208 3.2208 3.8617 3.8617 4.0455 4.0455 5.5060 5.5060 6.3079 6.3079 7.5847 7.5847 8.1661 8.1661 8.4819 8.4819 8.9070 8.9070 8.9641 8.9641 k = 0.1509-0.3915-0.2312 ( 4027 PWs) bands (ev): -9.7328 -9.7328 -9.5577 -9.5577 1.0429 1.0429 2.1794 2.1794 3.0560 3.0560 3.1362 3.1362 3.8388 3.8388 4.0249 4.0249 5.5318 5.5318 6.3011 6.3011 7.5374 7.5374 8.1856 8.1856 8.4691 8.4691 8.9357 8.9357 8.9964 8.9964 k = 0.1604-0.4159-0.2457 ( 4026 PWs) bands (ev): -9.7159 -9.7159 -9.5433 -9.5433 1.0753 1.0753 2.1912 2.1912 2.9646 2.9646 3.0496 3.0496 3.8160 3.8160 4.0037 4.0037 5.5571 5.5571 6.2945 6.2945 7.4900 7.4900 8.2067 8.2067 8.4538 8.4538 8.9660 8.9660 9.0306 9.0306 k = 0.1698-0.4404-0.2601 ( 4024 PWs) bands (ev): -9.6983 -9.6983 -9.5282 -9.5282 1.1087 1.1087 2.2020 2.2020 2.8731 2.8731 2.9611 2.9611 3.7933 3.7933 3.9819 3.9819 5.5819 5.5819 6.2883 6.2883 7.4428 7.4428 8.2292 8.2292 8.4366 8.4366 8.9975 8.9975 9.0667 9.0667 k = 0.1792-0.4649-0.2746 ( 4024 PWs) bands (ev): -9.6800 -9.6800 -9.5125 -9.5125 1.1431 1.1431 2.2110 2.2110 2.7828 2.7828 2.8714 2.8714 3.7706 3.7706 3.9595 3.9595 5.6062 5.6062 6.2824 6.2824 7.3962 7.3962 8.2530 8.2530 8.4182 8.4182 9.0294 9.0294 9.1047 9.1047 k = 0.1887-0.4894-0.2891 ( 4021 PWs) bands (ev): -9.6610 -9.6610 -9.4963 -9.4963 1.1781 1.1781 2.2169 2.2169 2.6949 2.6949 2.7809 2.7809 3.7480 3.7480 3.9366 3.9366 5.6298 5.6298 6.2769 6.2769 7.3504 7.3504 8.2773 8.2773 8.3992 8.3992 9.0607 9.0607 9.1445 9.1445 k = 0.1981-0.5138-0.3035 ( 4023 PWs) bands (ev): -9.6414 -9.6414 -9.4796 -9.4796 1.2135 1.2135 2.2177 2.2177 2.6118 2.6118 2.6903 2.6903 3.7255 3.7255 3.9131 3.9131 5.6529 5.6529 6.2717 6.2717 7.3058 7.3058 8.3003 8.3003 8.3817 8.3817 9.0907 9.0907 9.1862 9.1862 k = 0.2075-0.5383-0.3180 ( 4026 PWs) bands (ev): -9.6213 -9.6213 -9.4625 -9.4625 1.2491 1.2491 2.2096 2.2096 2.5364 2.5364 2.6010 2.6010 3.7030 3.7030 3.8892 3.8892 5.6752 5.6752 6.2667 6.2667 7.2626 7.2626 8.3153 8.3153 8.3724 8.3724 9.1185 9.1185 9.2301 9.2301 k = 0.2170-0.5628-0.3324 ( 4023 PWs) bands (ev): -9.6006 -9.6006 -9.4450 -9.4450 1.2844 1.2844 2.1874 2.1874 2.4705 2.4705 2.5176 2.5176 3.6807 3.6807 3.8649 3.8649 5.6969 5.6969 6.2620 6.2620 7.2213 7.2213 8.3100 8.3100 8.3835 8.3835 9.1441 9.1441 9.2762 9.2762 k = 0.2264-0.5872-0.3469 ( 4019 PWs) bands (ev): -9.5796 -9.5796 -9.4272 -9.4272 1.3190 1.3190 2.1465 2.1465 2.4003 2.4003 2.4587 2.4587 3.6586 3.6586 3.8404 3.8404 5.7178 5.7178 6.2574 6.2574 7.1821 7.1821 8.2916 8.2916 8.4076 8.4076 9.1681 9.1682 9.3248 9.3248 k = 0.2358-0.6117-0.3613 ( 4019 PWs) bands (ev): -9.5582 -9.5582 -9.4092 -9.4092 1.3522 1.3522 2.0884 2.0884 2.3177 2.3177 2.4322 2.4322 3.6366 3.6366 3.8157 3.8157 5.7379 5.7379 6.2529 6.2529 7.1453 7.1453 8.2691 8.2691 8.4358 8.4358 9.1920 9.1920 9.3758 9.3758 k = 0.2453-0.6362-0.3758 ( 4018 PWs) bands (ev): -9.5365 -9.5365 -9.3909 -9.3909 1.3833 1.3833 2.0193 2.0193 2.2333 2.2333 2.4223 2.4223 3.6150 3.6150 3.7908 3.7908 5.7570 5.7570 6.2485 6.2485 7.1110 7.1110 8.2450 8.2450 8.4653 8.4653 9.2169 9.2169 9.4292 9.4292 k = 0.2547-0.6606-0.3902 ( 4019 PWs) bands (ev): -9.5145 -9.5145 -9.3725 -9.3725 1.4109 1.4109 1.9452 1.9452 2.1513 2.1513 2.4207 2.4207 3.5936 3.5936 3.7660 3.7660 5.7751 5.7751 6.2442 6.2442 7.0796 7.0796 8.2202 8.2202 8.4953 8.4953 9.2440 9.2440 9.4850 9.4850 k = 0.2642-0.6851-0.4047 ( 4018 PWs) bands (ev): -9.4924 -9.4924 -9.3540 -9.3540 1.4329 1.4329 1.8699 1.8699 2.0740 2.0740 2.4233 2.4233 3.5727 3.5727 3.7412 3.7412 5.7920 5.7920 6.2402 6.2402 7.0510 7.0510 8.1950 8.1950 8.5252 8.5252 9.2741 9.2741 9.5431 9.5431 k = 0.2736-0.7096-0.4191 ( 4015 PWs) bands (ev): -9.4702 -9.4702 -9.3356 -9.3356 1.4464 1.4464 1.7959 1.7959 2.0043 2.0043 2.4280 2.4280 3.5522 3.5522 3.7165 3.7165 5.8075 5.8075 6.2366 6.2366 7.0253 7.0253 8.1698 8.1698 8.5549 8.5549 9.3077 9.3078 9.6033 9.6033 k = 0.2830-0.7340-0.4336 ( 4014 PWs) bands (ev): -9.4480 -9.4480 -9.3172 -9.3172 1.4473 1.4473 1.7246 1.7246 1.9463 1.9463 2.4337 2.4337 3.5321 3.5321 3.6921 3.6921 5.8213 5.8213 6.2337 6.2337 7.0025 7.0025 8.1447 8.1447 8.5839 8.5839 9.3452 9.3452 9.6655 9.6655 k = 0.2925-0.7585-0.4480 ( 4012 PWs) bands (ev): -9.4258 -9.4258 -9.2989 -9.2989 1.4316 1.4316 1.6562 1.6562 1.9045 1.9045 2.4397 2.4397 3.5126 3.5126 3.6680 3.6680 5.8331 5.8331 6.2318 6.2318 6.9823 6.9823 8.1200 8.1200 8.6121 8.6121 9.3866 9.3866 9.7295 9.7295 k = 0.3019-0.7830-0.4625 ( 4015 PWs) bands (ev): -9.4038 -9.4038 -9.2809 -9.2809 1.3985 1.3985 1.5894 1.5894 1.8818 1.8818 2.4457 2.4457 3.4937 3.4937 3.6444 3.6444 5.8428 5.8428 6.2315 6.2315 6.9645 6.9645 8.0960 8.0960 8.6393 8.6393 9.4320 9.4320 9.7952 9.7952 k = 0.3113-0.8074-0.4769 ( 4021 PWs) bands (ev): -9.3821 -9.3821 -9.2631 -9.2631 1.3515 1.3515 1.5227 1.5227 1.8764 1.8764 2.4515 2.4515 3.4754 3.4754 3.6212 3.6212 5.8500 5.8500 6.2330 6.2330 6.9488 6.9488 8.0727 8.0727 8.6654 8.6654 9.4812 9.4812 9.8623 9.8623 k = 0.3208-0.8319-0.4914 ( 4018 PWs) bands (ev): -9.3606 -9.3606 -9.2457 -9.2457 1.2962 1.2962 1.4556 1.4556 1.8838 1.8838 2.4568 2.4568 3.4578 3.4578 3.5986 3.5986 5.8546 5.8546 6.2370 6.2370 6.9349 6.9349 8.0505 8.0505 8.6903 8.6903 9.5341 9.5341 9.9305 9.9305 k = 0.3302-0.8564-0.5058 ( 4023 PWs) bands (ev): -9.3395 -9.3395 -9.2287 -9.2287 1.2369 1.2369 1.3887 1.3887 1.8994 1.8994 2.4617 2.4617 3.4410 3.4410 3.5766 3.5766 5.8565 5.8565 6.2435 6.2435 6.9224 6.9224 8.0294 8.0294 8.7138 8.7138 9.5905 9.5905 9.9997 9.9997 k = 0.3396-0.8808-0.5203 ( 4019 PWs) bands (ev): -9.3189 -9.3189 -9.2122 -9.2122 1.1766 1.1766 1.3227 1.3227 1.9197 1.9197 2.4660 2.4660 3.4249 3.4249 3.5554 3.5554 5.8558 5.8558 6.2528 6.2528 6.9108 6.9108 8.0095 8.0095 8.7359 8.7359 9.6500 9.6500 10.0695 10.0695 k = 0.3491-0.9053-0.5347 ( 4011 PWs) bands (ev): -9.2988 -9.2988 -9.1963 -9.1963 1.1168 1.1168 1.2584 1.2584 1.9425 1.9425 2.4697 2.4697 3.4096 3.4096 3.5349 3.5349 5.8528 5.8528 6.2648 6.2648 6.9000 6.9000 7.9909 7.9909 8.7566 8.7566 9.7124 9.7124 10.1395 10.1395 k = 0.3585-0.9298-0.5492 ( 4011 PWs) bands (ev): -9.2793 -9.2793 -9.1810 -9.1810 1.0588 1.0588 1.1963 1.1963 1.9665 1.9665 2.4729 2.4729 3.3952 3.3952 3.5152 3.5152 5.8479 5.8479 6.2793 6.2793 6.8894 6.8894 7.9737 7.9737 8.7758 8.7758 9.7773 9.7773 10.2095 10.2095 k = 0.3679-0.9542-0.5637 ( 4006 PWs) bands (ev): -9.2606 -9.2606 -9.1664 -9.1664 1.0030 1.0030 1.1370 1.1370 1.9908 1.9908 2.4754 2.4754 3.3816 3.3816 3.4965 3.4965 5.8415 5.8415 6.2961 6.2961 6.8789 6.8789 7.9578 7.9578 8.7935 8.7935 9.8443 9.8443 10.2790 10.2790 k = 0.3774-0.9787-0.5781 ( 4017 PWs) bands (ev): -9.2427 -9.2427 -9.1526 -9.1526 0.9499 0.9499 1.0807 1.0807 2.0147 2.0147 2.4775 2.4775 3.3690 3.3690 3.4788 3.4788 5.8340 5.8340 6.3148 6.3148 6.8681 6.8681 7.9432 7.9432 8.8098 8.8098 9.9131 9.9131 10.3477 10.3477 k = 0.3868-1.0032-0.5926 ( 4016 PWs) bands (ev): -9.2256 -9.2256 -9.1396 -9.1396 0.9000 0.9000 1.0277 1.0277 2.0378 2.0378 2.4790 2.4790 3.3572 3.3572 3.4620 3.4620 5.8257 5.8257 6.3351 6.3351 6.8570 6.8570 7.9300 7.9300 8.8246 8.8246 9.9834 9.9834 10.4153 10.4153 k = 0.3962-1.0276-0.6070 ( 4008 PWs) bands (ev): -9.2095 -9.2095 -9.1275 -9.1275 0.8534 0.8534 0.9783 0.9783 2.0599 2.0599 2.4800 2.4800 3.3464 3.3464 3.4463 3.4463 5.8172 5.8172 6.3566 6.3566 6.8454 6.8454 7.9180 7.9180 8.8381 8.8381 10.0547 10.0547 10.4814 10.4814 k = 0.4057-1.0521-0.6215 ( 4007 PWs) bands (ev): -9.1945 -9.1945 -9.1163 -9.1163 0.8104 0.8104 0.9326 0.9326 2.0807 2.0807 2.4806 2.4806 3.3366 3.3366 3.4318 3.4318 5.8087 5.8087 6.3791 6.3791 6.8333 6.8333 7.9071 7.9071 8.8502 8.8502 10.1266 10.1266 10.5455 10.5455 k = 0.4151-1.0766-0.6359 ( 4007 PWs) bands (ev): -9.1805 -9.1805 -9.1060 -9.1060 0.7710 0.7710 0.8908 0.8908 2.1000 2.1000 2.4808 2.4808 3.3277 3.3277 3.4185 3.4185 5.8004 5.8004 6.4021 6.4021 6.8206 6.8206 7.8973 7.8973 8.8609 8.8609 10.1987 10.1987 10.6073 10.6073 k = 0.4245-1.1010-0.6504 ( 3999 PWs) bands (ev): -9.1678 -9.1678 -9.0968 -9.0968 0.7355 0.7355 0.8531 0.8531 2.1176 2.1176 2.4807 2.4807 3.3198 3.3198 3.4063 3.4063 5.7925 5.7925 6.4253 6.4253 6.8074 6.8074 7.8886 7.8886 8.8704 8.8704 10.2706 10.2706 10.6665 10.6665 k = 0.4340-1.1255-0.6648 ( 3995 PWs) bands (ev): -9.1563 -9.1563 -9.0887 -9.0887 0.7039 0.7039 0.8195 0.8195 2.1335 2.1335 2.4804 2.4804 3.3129 3.3129 3.3955 3.3955 5.7853 5.7853 6.4485 6.4485 6.7937 6.7937 7.8808 7.8808 8.8786 8.8786 10.3416 10.3416 10.7226 10.7226 k = 0.4434-1.1500-0.6793 ( 3989 PWs) bands (ev): -9.1462 -9.1462 -9.0816 -9.0816 0.6764 0.6764 0.7902 0.7902 2.1475 2.1475 2.4799 2.4799 3.3069 3.3069 3.3859 3.3859 5.7788 5.7788 6.4712 6.4712 6.7797 6.7797 7.8741 7.8741 8.8857 8.8857 10.4111 10.4111 10.7754 10.7754 k = 0.4528-1.1744-0.6937 ( 3990 PWs) bands (ev): -9.1375 -9.1375 -9.0756 -9.0756 0.6530 0.6530 0.7653 0.7653 2.1596 2.1596 2.4793 2.4793 3.3019 3.3019 3.3778 3.3778 5.7732 5.7732 6.4929 6.4929 6.7656 6.7656 7.8683 7.8683 8.8916 8.8916 10.4783 10.4783 10.8245 10.8245 k = 0.4623-1.1989-0.7082 ( 3986 PWs) bands (ev): -9.1303 -9.1303 -9.0706 -9.0706 0.6337 0.6337 0.7447 0.7447 2.1696 2.1696 2.4787 2.4787 3.2979 3.2979 3.3710 3.3710 5.7685 5.7685 6.5131 6.5131 6.7520 6.7520 7.8635 7.8635 8.8963 8.8963 10.5417 10.5417 10.8695 10.8695 k = 0.4717-1.2234-0.7226 ( 3992 PWs) bands (ev): -9.1246 -9.1246 -9.0668 -9.0668 0.6187 0.6187 0.7287 0.7287 2.1775 2.1775 2.4782 2.4782 3.2947 3.2947 3.3657 3.3657 5.7648 5.7648 6.5310 6.5310 6.7393 6.7393 7.8598 7.8598 8.9000 8.9000 10.5994 10.5994 10.9100 10.9100 k = 0.4811-1.2478-0.7371 ( 3990 PWs) bands (ev): -9.1205 -9.1205 -9.0641 -9.0641 0.6079 0.6079 0.7172 0.7172 2.1831 2.1831 2.4777 2.4777 3.2925 3.2925 3.3619 3.3619 5.7622 5.7622 6.5456 6.5456 6.7286 6.7286 7.8571 7.8571 8.9026 8.9026 10.6479 10.6479 10.9449 10.9449 k = 0.4906-1.2723-0.7515 ( 3986 PWs) bands (ev): -9.1180 -9.1180 -9.0625 -9.0625 0.6014 0.6014 0.7104 0.7104 2.1866 2.1866 2.4774 2.4774 3.2912 3.2912 3.3596 3.3596 5.7606 5.7606 6.5553 6.5553 6.7212 6.7212 7.8554 7.8554 8.9042 8.9042 10.6816 10.6816 10.9721 10.9721 k = 0.5000-1.2968-0.7660 ( 3986 PWs) bands (ev): -9.1172 -9.1172 -9.0619 -9.0619 0.5993 0.5993 0.7080 0.7080 2.1877 2.1877 2.4773 2.4773 3.2907 3.2907 3.3589 3.3589 5.7600 5.7600 6.5587 6.5587 6.7185 6.7185 7.8549 7.8549 8.9047 8.9047 10.6940 10.6940 10.9839 10.9839 k = 0.5000-1.2968-0.7660 ( 3986 PWs) bands (ev): -9.1172 -9.1172 -9.0619 -9.0619 0.5993 0.5993 0.7080 0.7080 2.1877 2.1877 2.4773 2.4773 3.2907 3.2907 3.3589 3.3589 5.7600 5.7600 6.5587 6.5587 6.7185 6.7185 7.8549 7.8549 8.9047 8.9047 10.6940 10.6940 10.9839 10.9839 k = 0.5000-1.2816-0.7916 ( 3986 PWs) bands (ev): -9.1169 -9.1169 -9.0617 -9.0617 0.6003 0.6003 0.7090 0.7090 2.1879 2.1879 2.4774 2.4774 3.2865 3.2865 3.3558 3.3558 5.7612 5.7612 6.5598 6.5598 6.7184 6.7184 7.8581 7.8581 8.9044 8.9044 10.6810 10.6810 10.9855 10.9855 k = 0.5000-1.2665-0.8173 ( 3994 PWs) bands (ev): -9.1162 -9.1162 -9.0612 -9.0612 0.6032 0.6032 0.7118 0.7118 2.1884 2.1884 2.4776 2.4776 3.2741 3.2741 3.3466 3.3466 5.7647 5.7647 6.5629 6.5629 6.7181 6.7181 7.8678 7.8678 8.9034 8.9034 10.6475 10.6475 10.9481 10.9481 k = 0.5000-1.2513-0.8430 ( 3994 PWs) bands (ev): -9.1151 -9.1151 -9.0602 -9.0602 0.6082 0.6082 0.7164 0.7164 2.1892 2.1892 2.4779 2.4779 3.2536 3.2536 3.3313 3.3313 5.7705 5.7705 6.5680 6.5680 6.7175 6.7175 7.8836 7.8836 8.9019 8.9019 10.6031 10.6031 10.8909 10.8909 k = 0.5000-1.2362-0.8686 ( 3990 PWs) bands (ev): -9.1135 -9.1135 -9.0589 -9.0589 0.6151 0.6151 0.7229 0.7229 2.1903 2.1903 2.4782 2.4782 3.2256 3.2256 3.3102 3.3102 5.7785 5.7785 6.5751 6.5751 6.7168 6.7168 7.9054 7.9054 8.9000 8.9000 10.5540 10.5540 10.8280 10.8280 k = 0.5000-1.2210-0.8943 ( 3992 PWs) bands (ev): -9.1114 -9.1114 -9.0573 -9.0573 0.6240 0.6240 0.7312 0.7312 2.1915 2.1915 2.4784 2.4784 3.1906 3.1906 3.2834 3.2834 5.7887 5.7887 6.5839 6.5839 6.7159 6.7159 7.9325 7.9325 8.8977 8.8977 10.5036 10.5036 10.7620 10.7620 k = 0.5000-1.2059-0.9199 ( 3990 PWs) bands (ev): -9.1089 -9.1089 -9.0553 -9.0553 0.6349 0.6349 0.7413 0.7413 2.1930 2.1930 2.4784 2.4784 3.1494 3.1494 3.2514 3.2514 5.8009 5.8009 6.5943 6.5943 6.7149 6.7149 7.9646 7.9646 8.8953 8.8953 10.4536 10.4536 10.6945 10.6945 k = 0.5000-1.1907-0.9456 ( 3988 PWs) bands (ev): -9.1060 -9.1060 -9.0530 -9.0530 0.6477 0.6477 0.7532 0.7532 2.1944 2.1944 2.4780 2.4780 3.1026 3.1026 3.2145 3.2145 5.8149 5.8149 6.6061 6.6061 6.7138 6.7138 8.0010 8.0010 8.8929 8.8929 10.4050 10.4050 10.6263 10.6263 k = 0.5000-1.1756-0.9712 ( 3982 PWs) bands (ev): -9.1027 -9.1027 -9.0503 -9.0503 0.6623 0.6623 0.7669 0.7669 2.1958 2.1958 2.4768 2.4768 3.0512 3.0512 3.1733 3.1733 5.8307 5.8307 6.6192 6.6192 6.7128 6.7128 8.0410 8.0410 8.8906 8.8906 10.3587 10.3587 10.5578 10.5578 k = 0.5000-1.1604-0.9969 ( 3980 PWs) bands (ev): -9.0990 -9.0990 -9.0475 -9.0475 0.6789 0.6789 0.7825 0.7825 2.1969 2.1969 2.4745 2.4745 2.9961 2.9961 3.1283 3.1283 5.8481 5.8481 6.6333 6.6333 6.7118 6.7118 8.0842 8.0842 8.8888 8.8888 10.3150 10.3150 10.4896 10.4896 k = 0.5000-1.1452-1.0225 ( 3980 PWs) bands (ev): -9.0950 -9.0950 -9.0443 -9.0443 0.6973 0.6973 0.7997 0.7997 2.1975 2.1975 2.4705 2.4705 2.9386 2.9386 3.0803 3.0803 5.8668 5.8668 6.6481 6.6481 6.7109 6.7109 8.1298 8.1298 8.8874 8.8874 10.2742 10.2742 10.4219 10.4219 k = 0.5000-1.1301-1.0482 ( 3982 PWs) bands (ev): -9.0906 -9.0906 -9.0410 -9.0410 0.7174 0.7174 0.8187 0.8187 2.1974 2.1974 2.4639 2.4639 2.8800 2.8800 3.0298 3.0298 5.8866 5.8866 6.6633 6.6633 6.7104 6.7104 8.1774 8.1774 8.8868 8.8868 10.2365 10.2365 10.3550 10.3550 k = 0.5000-1.1149-1.0738 ( 3980 PWs) bands (ev): -9.0860 -9.0860 -9.0374 -9.0374 0.7394 0.7394 0.8394 0.8394 2.1963 2.1963 2.4535 2.4535 2.8220 2.8220 2.9779 2.9779 5.9073 5.9073 6.6786 6.6786 6.7105 6.7105 8.2265 8.2265 8.8869 8.8869 10.2020 10.2020 10.2892 10.2892 k = 0.5000-1.0998-1.0995 ( 3976 PWs) bands (ev): -9.0811 -9.0811 -9.0338 -9.0338 0.7630 0.7630 0.8617 0.8617 2.1936 2.1936 2.4376 2.4376 2.7670 2.7670 2.9254 2.9254 5.9286 5.9286 6.6932 6.6932 6.7118 6.7118 8.2767 8.2767 8.8881 8.8881 10.1700 10.1700 10.2257 10.2257 k = 0.5000-1.0846-1.1252 ( 3978 PWs) bands (ev): -9.0760 -9.0760 -9.0300 -9.0300 0.7884 0.7884 0.8857 0.8857 2.1889 2.1889 2.4140 2.4140 2.7172 2.7172 2.8736 2.8736 5.9502 5.9502 6.7038 6.7038 6.7174 6.7174 8.3276 8.3276 8.8904 8.8904 10.1359 10.1359 10.1693 10.1693 k = 0.5000-1.0695-1.1508 ( 3978 PWs) bands (ev): -9.0707 -9.0707 -9.0262 -9.0262 0.8153 0.8153 0.9113 0.9113 2.1813 2.1813 2.3811 2.3811 2.6748 2.6748 2.8239 2.8239 5.9718 5.9718 6.7084 6.7084 6.7293 6.7293 8.3788 8.3788 8.8939 8.8939 10.0863 10.0863 10.1339 10.1339 k = 0.5000-1.0543-1.1765 ( 3986 PWs) bands (ev): -9.0652 -9.0652 -9.0223 -9.0223 0.8437 0.8437 0.9384 0.9384 2.1697 2.1697 2.3387 2.3387 2.6400 2.6400 2.7779 2.7779 5.9932 5.9932 6.7113 6.7113 6.7431 6.7431 8.4301 8.4301 8.8987 8.8987 10.0284 10.0284 10.1127 10.1127 k = 0.5000-1.0392-1.2021 ( 3990 PWs) bands (ev): -9.0597 -9.0597 -9.0185 -9.0185 0.8736 0.8736 0.9670 0.9670 2.1530 2.1530 2.2886 2.2886 2.6115 2.6115 2.7374 2.7374 6.0139 6.0139 6.7146 6.7146 6.7565 6.7565 8.4812 8.4812 8.9050 8.9050 9.9710 9.9710 10.0977 10.0977 k = 0.5000-1.0240-1.2278 ( 3988 PWs) bands (ev): -9.0540 -9.0540 -9.0147 -9.0147 0.9048 0.9048 0.9971 0.9971 2.1291 2.1291 2.2342 2.2342 2.5868 2.5868 2.7042 2.7042 6.0337 6.0337 6.7187 6.7187 6.7692 6.7692 8.5314 8.5314 8.9128 8.9128 9.9160 9.9160 10.0875 10.0875 k = 0.5000-1.0089-1.2534 ( 3986 PWs) bands (ev): -9.0484 -9.0484 -9.0110 -9.0110 0.9373 0.9373 1.0286 1.0286 2.0959 2.0959 2.1795 2.1795 2.5646 2.5646 2.6786 2.6786 6.0523 6.0523 6.7238 6.7238 6.7809 6.7809 8.5803 8.5803 8.9222 8.9222 9.8648 9.8648 10.0816 10.0816 k = 0.5000-0.9937-1.2791 ( 3988 PWs) bands (ev): -9.0428 -9.0428 -9.0076 -9.0076 0.9708 0.9708 1.0614 1.0614 2.0518 2.0518 2.1278 2.1278 2.5447 2.5447 2.6597 2.6597 6.0693 6.0693 6.7300 6.7300 6.7915 6.7915 8.6271 8.6271 8.9333 8.9333 9.8184 9.8184 10.0800 10.0800 k = 0.5000-0.9786-1.3047 ( 3982 PWs) bands (ev): -9.0373 -9.0373 -9.0043 -9.0043 1.0052 1.0052 1.0955 1.0955 1.9984 1.9984 2.0792 2.0792 2.5280 2.5280 2.6459 2.6459 6.0847 6.0847 6.7372 6.7372 6.8008 6.8008 8.6707 8.6707 8.9459 8.9459 9.7781 9.7781 10.0825 10.0825 k = 0.5000-0.9634-1.3304 ( 3982 PWs) bands (ev): -9.0319 -9.0319 -9.0013 -9.0013 1.0403 1.0403 1.1307 1.1307 1.9402 1.9402 2.0314 2.0314 2.5150 2.5150 2.6354 2.6354 6.0982 6.0982 6.7455 6.7455 6.8088 6.8088 8.7098 8.7098 8.9602 8.9602 9.7453 9.7453 10.0890 10.0890 k = 0.5000-0.9482-1.3560 ( 3980 PWs) bands (ev): -9.0267 -9.0267 -8.9987 -8.9987 1.0756 1.0756 1.1669 1.1669 1.8808 1.8808 1.9828 1.9828 2.5056 2.5056 2.6268 2.6268 6.1097 6.1097 6.7546 6.7546 6.8156 6.8156 8.7429 8.7429 8.9759 8.9759 9.7213 9.7213 10.0994 10.0994 k = 0.5000-0.9331-1.3817 ( 3974 PWs) bands (ev): -9.0217 -9.0217 -8.9964 -8.9964 1.1107 1.1107 1.2041 1.2041 1.8225 1.8225 1.9336 1.9336 2.4994 2.4994 2.6194 2.6194 6.1193 6.1193 6.7643 6.7643 6.8211 6.8211 8.7687 8.7687 8.9930 8.9930 9.7071 9.7071 10.1137 10.1137 k = 0.5000-0.9179-1.4074 ( 3982 PWs) bands (ev): -9.0170 -9.0170 -8.9945 -8.9945 1.1450 1.1450 1.2419 1.2419 1.7668 1.7668 1.8845 1.8845 2.4960 2.4960 2.6126 2.6126 6.1269 6.1269 6.7744 6.7744 6.8253 6.8253 8.7860 8.7860 9.0111 9.0111 9.7030 9.7030 10.1316 10.1316 k = 0.5000-0.9028-1.4330 ( 3988 PWs) bands (ev): -9.0127 -9.0127 -8.9931 -8.9931 1.1772 1.1772 1.2801 1.2801 1.7150 1.7150 1.8369 1.8369 2.4947 2.4947 2.6060 2.6060 6.1327 6.1327 6.7845 6.7845 6.8284 6.8284 8.7944 8.7944 9.0299 9.0299 9.7084 9.7084 10.1529 10.1529 k = 0.5000-0.8876-1.4587 ( 3990 PWs) bands (ev): -9.0088 -9.0088 -8.9922 -8.9922 1.2061 1.2061 1.3182 1.3182 1.6683 1.6683 1.7925 1.7925 2.4951 2.4951 2.5994 2.5994 6.1368 6.1368 6.7943 6.7943 6.8304 6.8304 8.7944 8.7944 9.0493 9.0493 9.7208 9.7208 10.1772 10.1772 k = 0.5000-0.8725-1.4843 ( 3992 PWs) bands (ev): -9.0054 -9.0054 -8.9919 -8.9919 1.2296 1.2296 1.3551 1.3551 1.6284 1.6284 1.7534 1.7534 2.4968 2.4968 2.5926 2.5926 6.1394 6.1394 6.8032 6.8032 6.8313 6.8313 8.7870 8.7870 9.0688 9.0688 9.7369 9.7369 10.2038 10.2038 k = 0.5000-0.8573-1.5100 ( 3988 PWs) bands (ev): -9.0026 -9.0026 -8.9921 -8.9921 1.2452 1.2452 1.3889 1.3889 1.5974 1.5974 1.7228 1.7228 2.4994 2.4994 2.5858 2.5858 6.1406 6.1406 6.8109 6.8109 6.8316 6.8316 8.7740 8.7740 9.0880 9.0880 9.7522 9.7522 10.2312 10.2312 k = 0.5000-0.8422-1.5356 ( 3994 PWs) bands (ev): -9.0006 -9.0006 -8.9927 -8.9927 1.2510 1.2510 1.4145 1.4145 1.5789 1.5789 1.7043 1.7043 2.5027 2.5027 2.5789 2.5789 6.1408 6.1408 6.8161 6.8161 6.8318 6.8318 8.7570 8.7570 9.1065 9.1065 9.7623 9.7623 10.2564 10.2564 k = 0.5000-0.8270-1.5613 ( 3990 PWs) bands (ev): -8.9998 -8.9998 -8.9934 -8.9934 1.2467 1.2467 1.4238 1.4238 1.5793 1.5793 1.7005 1.7005 2.5063 2.5063 2.5722 2.5722 6.1400 6.1400 6.8177 6.8177 6.8330 6.8330 8.7375 8.7375 9.1238 9.1238 9.7639 9.7639 10.2741 10.2741 k = 0.5000-0.8119-1.5869 ( 3988 PWs) bands (ev): -9.0007 -9.0007 -8.9938 -8.9938 1.2342 1.2342 1.4137 1.4137 1.6001 1.6001 1.7112 1.7112 2.5098 2.5098 2.5660 2.5660 6.1384 6.1384 6.8155 6.8155 6.8351 6.8351 8.7171 8.7171 9.1395 9.1395 9.7554 9.7554 10.2764 10.2764 k = 0.8255-0.7513-1.4770 ( 3988 PWs) bands (ev): -9.0007 -9.0007 -8.9938 -8.9938 1.2342 1.2342 1.4137 1.4137 1.6001 1.6001 1.7112 1.7112 2.5098 2.5098 2.5660 2.5660 6.1384 6.1384 6.8155 6.8155 6.8351 6.8351 8.7171 8.7171 9.1395 9.1395 9.7554 9.7554 10.2764 10.2764 k = 0.8200-0.7370-1.4510 ( 3986 PWs) bands (ev): -9.0034 -9.0034 -8.9940 -8.9940 1.2162 1.2162 1.3913 1.3913 1.6344 1.6344 1.7339 1.7339 2.5126 2.5126 2.5608 2.5608 6.1363 6.1363 6.8108 6.8108 6.8366 6.8366 8.6965 8.6965 9.1534 9.1534 9.7367 9.7367 10.2592 10.2592 k = 0.8145-0.7227-1.4251 ( 3984 PWs) bands (ev): -9.0073 -9.0073 -8.9945 -8.9945 1.1956 1.1956 1.3639 1.3639 1.6752 1.6752 1.7654 1.7654 2.5139 2.5139 2.5576 2.5576 6.1336 6.1336 6.8042 6.8042 6.8366 6.8366 8.6771 8.6771 9.1650 9.1650 9.7094 9.7094 10.2275 10.2275 k = 0.8090-0.7083-1.3991 ( 3982 PWs) bands (ev): -9.0123 -9.0123 -8.9955 -8.9955 1.1748 1.1748 1.3355 1.3355 1.7188 1.7188 1.8028 1.8028 2.5131 2.5131 2.5573 2.5573 6.1306 6.1306 6.7960 6.7960 6.8348 6.8348 8.6594 8.6594 9.1741 9.1741 9.6751 9.6751 10.1881 10.1881 k = 0.8035-0.6940-1.3731 ( 3984 PWs) bands (ev): -9.0183 -9.0183 -8.9973 -8.9973 1.1552 1.1552 1.3082 1.3082 1.7635 1.7635 1.8444 1.8444 2.5104 2.5104 2.5598 2.5598 6.1273 6.1273 6.7863 6.7863 6.8312 6.8312 8.6441 8.6441 9.1805 9.1805 9.6355 9.6355 10.1449 10.1449 k = 0.7980-0.6797-1.3472 ( 3986 PWs) bands (ev): -9.0253 -9.0253 -8.9999 -8.9999 1.1377 1.1377 1.2829 1.2829 1.8081 1.8081 1.8890 1.8890 2.5070 2.5070 2.5644 2.5644 6.1237 6.1237 6.7751 6.7751 6.8257 6.8257 8.6315 8.6315 9.1843 9.1843 9.5920 9.5920 10.1000 10.1000 k = 0.7924-0.6654-1.3212 ( 3992 PWs) bands (ev): -9.0333 -9.0333 -9.0034 -9.0034 1.1231 1.1231 1.2604 1.2604 1.8516 1.8516 1.9356 1.9356 2.5040 2.5040 2.5705 2.5705 6.1200 6.1200 6.7625 6.7625 6.8185 6.8185 8.6219 8.6219 9.1854 9.1854 9.5456 9.5456 10.0543 10.0543 k = 0.7869-0.6511-1.2952 ( 3990 PWs) bands (ev): -9.0422 -9.0422 -9.0077 -9.0077 1.1116 1.1116 1.2411 1.2411 1.8930 1.8930 1.9839 1.9839 2.5027 2.5027 2.5776 2.5776 6.1160 6.1160 6.7486 6.7486 6.8098 6.8098 8.6155 8.6155 9.1841 9.1841 9.4971 9.4971 10.0083 10.0083 k = 0.7814-0.6368-1.2693 ( 3994 PWs) bands (ev): -9.0521 -9.0521 -9.0129 -9.0129 1.1037 1.1037 1.2253 1.2253 1.9312 1.9312 2.0333 2.0333 2.5040 2.5040 2.5855 2.5855 6.1117 6.1117 6.7334 6.7334 6.7999 6.7999 8.6123 8.6123 9.1804 9.1804 9.4472 9.4472 9.9624 9.9624 k = 0.7759-0.6225-1.2433 ( 3998 PWs) bands (ev): -9.0630 -9.0630 -9.0190 -9.0190 1.0993 1.0993 1.2133 1.2133 1.9653 1.9653 2.0833 2.0833 2.5089 2.5089 2.5942 2.5942 6.1071 6.1071 6.7170 6.7170 6.7891 6.7891 8.6123 8.6123 9.1745 9.1745 9.3964 9.3964 9.9168 9.9168 k = 0.7704-0.6082-1.2174 ( 4000 PWs) bands (ev): -9.0748 -9.0748 -9.0260 -9.0260 1.0988 1.0988 1.2051 1.2051 1.9943 1.9943 2.1336 2.1336 2.5185 2.5185 2.6039 2.6039 6.1020 6.1020 6.6996 6.6996 6.7777 6.7777 8.6152 8.6152 9.1668 9.1668 9.3451 9.3451 9.8714 9.8714 k = 0.7649-0.5939-1.1914 ( 4002 PWs) bands (ev): -9.0876 -9.0876 -9.0340 -9.0340 1.1020 1.1020 1.2009 1.2009 2.0174 2.0174 2.1834 2.1834 2.5333 2.5333 2.6149 2.6149 6.0964 6.0964 6.6812 6.6812 6.7663 6.7663 8.6209 8.6209 9.1573 9.1573 9.2934 9.2934 9.8266 9.8266 k = 0.7593-0.5795-1.1654 ( 4004 PWs) bands (ev): -9.1013 -9.1013 -9.0429 -9.0429 1.1089 1.1089 1.2008 1.2008 2.0343 2.0343 2.2321 2.2321 2.5536 2.5536 2.6277 2.6277 6.0899 6.0899 6.6622 6.6622 6.7552 6.7552 8.6292 8.6292 9.1463 9.1463 9.2419 9.2419 9.7824 9.7824 k = 0.7538-0.5652-1.1395 ( 4006 PWs) bands (ev): -9.1159 -9.1159 -9.0527 -9.0527 1.1195 1.1195 1.2050 1.2050 2.0451 2.0451 2.2788 2.2788 2.5791 2.5791 2.6434 2.6434 6.0826 6.0826 6.6425 6.6425 6.7451 6.7451 8.6396 8.6396 9.1338 9.1338 9.1906 9.1906 9.7389 9.7389 k = 0.7483-0.5509-1.1135 ( 4006 PWs) bands (ev): -9.1313 -9.1313 -9.0634 -9.0634 1.1336 1.1336 1.2135 1.2135 2.0503 2.0503 2.3224 2.3224 2.6088 2.6088 2.6632 2.6632 6.0743 6.0743 6.6225 6.6225 6.7362 6.7362 8.6517 8.6517 9.1194 9.1194 9.1405 9.1405 9.6963 9.6963 k = 0.7428-0.5366-1.0875 ( 3998 PWs) bands (ev): -9.1477 -9.1477 -9.0749 -9.0749 1.1510 1.1510 1.2264 1.2264 2.0508 2.0508 2.3615 2.3615 2.6412 2.6412 2.6889 2.6889 6.0649 6.0649 6.6023 6.6023 6.7292 6.7292 8.6652 8.6652 9.0873 9.0873 9.1077 9.1077 9.6547 9.6547 k = 0.7373-0.5223-1.0616 ( 3998 PWs) bands (ev): -9.1648 -9.1648 -9.0874 -9.0874 1.1716 1.1716 1.2436 1.2436 2.0476 2.0476 2.3948 2.3948 2.6755 2.6755 2.7217 2.7217 6.0542 6.0542 6.5820 6.5820 6.7244 6.7244 8.6794 8.6794 9.0387 9.0387 9.0911 9.0911 9.6144 9.6144 k = 0.7317-0.5080-1.0356 ( 4002 PWs) bands (ev): -9.1827 -9.1827 -9.1006 -9.1006 1.1949 1.1949 1.2654 1.2654 2.0416 2.0416 2.4214 2.4214 2.7122 2.7122 2.7608 2.7608 6.0423 6.0423 6.5619 6.5619 6.7221 6.7221 8.6937 8.6937 8.9905 8.9905 9.0744 9.0744 9.5755 9.5755 k = 0.7262-0.4937-1.0096 ( 4000 PWs) bands (ev): -9.2013 -9.2013 -9.1147 -9.1147 1.2208 1.2208 1.2915 1.2915 2.0338 2.0338 2.4411 2.4411 2.7524 2.7524 2.8045 2.8045 6.0293 6.0293 6.5420 6.5420 6.7226 6.7226 8.7073 8.7073 8.9438 8.9438 9.0569 9.0569 9.5381 9.5381 k = 0.7207-0.4794-0.9837 ( 4002 PWs) bands (ev): -9.2205 -9.2205 -9.1294 -9.1294 1.2487 1.2487 1.3219 1.3219 2.0252 2.0252 2.4545 2.4545 2.7963 2.7963 2.8511 2.8511 6.0152 6.0152 6.5226 6.5226 6.7261 6.7261 8.7190 8.7190 8.8996 8.8996 9.0386 9.0386 9.5024 9.5024 k = 0.7152-0.4651-0.9577 ( 3998 PWs) bands (ev): -9.2404 -9.2404 -9.1450 -9.1450 1.2784 1.2784 1.3563 1.3563 2.0165 2.0165 2.4625 2.4625 2.8435 2.8435 2.8997 2.8997 6.0003 6.0003 6.5036 6.5036 6.7326 6.7326 8.7264 8.7264 8.8598 8.8598 9.0195 9.0195 9.4685 9.4685 k = 0.7097-0.4507-0.9317 ( 4000 PWs) bands (ev): -9.2608 -9.2608 -9.1611 -9.1611 1.3094 1.3094 1.3945 1.3945 2.0088 2.0088 2.4659 2.4659 2.8932 2.8932 2.9494 2.9494 5.9849 5.9849 6.4852 6.4852 6.7422 6.7422 8.7249 8.7249 8.8288 8.8288 8.9999 8.9999 9.4365 9.4365 k = 0.7042-0.4364-0.9058 ( 3994 PWs) bands (ev): -9.2817 -9.2817 -9.1779 -9.1779 1.3408 1.3408 1.4361 1.4361 2.0030 2.0030 2.4658 2.4658 2.9446 2.9446 2.9999 2.9999 5.9691 5.9691 6.4674 6.4674 6.7549 6.7549 8.7085 8.7085 8.8121 8.8121 8.9797 8.9797 9.4064 9.4064 k = 0.6986-0.4221-0.8798 ( 3996 PWs) bands (ev): -9.3030 -9.3030 -9.1952 -9.1952 1.3718 1.3718 1.4808 1.4808 2.0004 2.0004 2.4627 2.4627 2.9971 2.9971 3.0507 3.0507 5.9533 5.9533 6.4502 6.4502 6.7705 6.7705 8.6790 8.6790 8.8077 8.8077 8.9592 8.9592 9.3780 9.3780 k = 0.6931-0.4078-0.8538 ( 4004 PWs) bands (ev): -9.3248 -9.3248 -9.2131 -9.2131 1.4012 1.4012 1.5283 1.5283 2.0024 2.0024 2.4572 2.4572 3.0501 3.0501 3.1016 3.1016 5.9378 5.9378 6.4337 6.4337 6.7890 6.7890 8.6435 8.6435 8.8081 8.8081 8.9386 8.9386 9.3515 9.3515 k = 0.6876-0.3935-0.8279 ( 4012 PWs) bands (ev): -9.3468 -9.3468 -9.2314 -9.2314 1.4275 1.4275 1.5781 1.5781 2.0104 2.0104 2.4500 2.4500 3.1034 3.1034 3.1524 3.1524 5.9229 5.9229 6.4178 6.4178 6.8101 6.8101 8.6064 8.6064 8.8090 8.8090 8.9182 8.9182 9.3266 9.3266 k = 0.6821-0.3792-0.8019 ( 4010 PWs) bands (ev): -9.3690 -9.3690 -9.2500 -9.2500 1.4491 1.4491 1.6300 1.6300 2.0258 2.0258 2.4416 2.4416 3.1565 3.1565 3.2028 3.2028 5.9087 5.9087 6.4025 6.4025 6.8339 6.8339 8.5693 8.5693 8.8083 8.8083 8.8982 8.8982 9.3031 9.3031 k = 0.6766-0.3649-0.7759 ( 4010 PWs) bands (ev): -9.3914 -9.3914 -9.2690 -9.2690 1.4650 1.4650 1.6834 1.6834 2.0495 2.0495 2.4328 2.4328 3.2092 3.2092 3.2527 3.2527 5.8955 5.8955 6.3876 6.3876 6.8601 6.8601 8.5330 8.5330 8.8052 8.8052 8.8791 8.8791 9.2810 9.2810 k = 0.6710-0.3506-0.7500 ( 4010 PWs) bands (ev): -9.4139 -9.4139 -9.2882 -9.2882 1.4744 1.4744 1.7377 1.7377 2.0819 2.0819 2.4246 2.4246 3.2613 3.2613 3.3020 3.3020 5.8834 5.8834 6.3732 6.3732 6.8885 6.8885 8.4979 8.4979 8.7994 8.7994 8.8611 8.8611 9.2600 9.2600 k = 0.6655-0.3363-0.7240 ( 4012 PWs) bands (ev): -9.4365 -9.4365 -9.3076 -9.3076 1.4775 1.4775 1.7919 1.7919 2.1224 2.1224 2.4184 2.4184 3.3126 3.3126 3.3507 3.3507 5.8727 5.8727 6.3590 6.3590 6.9192 6.9192 8.4642 8.4642 8.7907 8.7907 8.8443 8.8443 9.2399 9.2399 k = 0.6600-0.3220-0.6980 ( 4012 PWs) bands (ev): -9.4590 -9.4590 -9.3272 -9.3272 1.4748 1.4748 1.8445 1.8445 2.1697 2.1697 2.4163 2.4163 3.3628 3.3628 3.3984 3.3984 5.8633 5.8633 6.3451 6.3451 6.9519 6.9519 8.4319 8.4319 8.7797 8.7797 8.8286 8.8286 9.2205 9.2205 k = 0.6545-0.3076-0.6721 ( 4018 PWs) bands (ev): -9.4814 -9.4814 -9.3468 -9.3468 1.4672 1.4672 1.8931 1.8931 2.2219 2.2219 2.4214 2.4214 3.4118 3.4118 3.4453 3.4453 5.8554 5.8554 6.3312 6.3312 6.9865 6.9865 8.4012 8.4012 8.7670 8.7670 8.8138 8.8138 9.2015 9.2015 k = 0.6490-0.2933-0.6461 ( 4020 PWs) bands (ev): -9.5037 -9.5037 -9.3664 -9.3664 1.4557 1.4557 1.9349 1.9349 2.2769 2.2769 2.4380 2.4380 3.4596 3.4596 3.4912 3.4912 5.8489 5.8489 6.3173 6.3173 7.0229 7.0229 8.3720 8.3720 8.7534 8.7534 8.7992 8.7992 9.1830 9.1830 k = 0.6435-0.2790-0.6201 ( 4024 PWs) bands (ev): -9.5257 -9.5257 -9.3859 -9.3859 1.4411 1.4411 1.9665 1.9665 2.3329 2.3329 2.4698 2.4698 3.5059 3.5059 3.5359 3.5359 5.8438 5.8438 6.3032 6.3032 7.0611 7.0611 8.3443 8.3443 8.7395 8.7395 8.7848 8.7848 9.1646 9.1646 k = 0.6379-0.2647-0.5942 ( 4018 PWs) bands (ev): -9.5475 -9.5475 -9.4053 -9.4053 1.4242 1.4242 1.9858 1.9858 2.3903 2.3903 2.5178 2.5178 3.5508 3.5508 3.5795 3.5795 5.8402 5.8402 6.2889 6.2889 7.1007 7.1007 8.3180 8.3180 8.7259 8.7259 8.7704 8.7704 9.1461 9.1461 k = 0.6324-0.2504-0.5682 ( 4022 PWs) bands (ev): -9.5689 -9.5689 -9.4245 -9.4245 1.4056 1.4056 1.9927 1.9927 2.4516 2.4516 2.5789 2.5789 3.5942 3.5942 3.6217 3.6217 5.8379 5.8379 6.2742 6.2742 7.1418 7.1418 8.2932 8.2932 8.7127 8.7127 8.7562 8.7562 9.1276 9.1276 k = 0.6269-0.2361-0.5422 ( 4028 PWs) bands (ev): -9.5899 -9.5899 -9.4434 -9.4434 1.3857 1.3857 1.9890 1.9890 2.5184 2.5184 2.6487 2.6487 3.6361 3.6361 3.6624 3.6624 5.8368 5.8368 6.2591 6.2591 7.1843 7.1843 8.2696 8.2696 8.7001 8.7001 8.7424 8.7424 9.1088 9.1088 k = 0.6214-0.2218-0.5163 ( 4030 PWs) bands (ev): -9.6105 -9.6105 -9.4620 -9.4620 1.3650 1.3650 1.9775 1.9775 2.5907 2.5907 2.7237 2.7237 3.6765 3.6765 3.7017 3.7017 5.8368 5.8368 6.2436 6.2436 7.2279 7.2279 8.2473 8.2473 8.6882 8.6882 8.7290 8.7290 9.0897 9.0897 k = 0.6159-0.2075-0.4903 ( 4034 PWs) bands (ev): -9.6305 -9.6305 -9.4802 -9.4802 1.3438 1.3438 1.9604 1.9604 2.6678 2.6678 2.8021 2.8021 3.7153 3.7153 3.7393 3.7393 5.8378 5.8378 6.2276 6.2276 7.2726 7.2726 8.2261 8.2261 8.6769 8.6769 8.7164 8.7164 9.0703 9.0703 k = 0.6104-0.1932-0.4643 ( 4034 PWs) bands (ev): -9.6499 -9.6499 -9.4980 -9.4980 1.3224 1.3224 1.9395 1.9395 2.7484 2.7484 2.8825 2.8825 3.7526 3.7526 3.7753 3.7753 5.8396 5.8396 6.2111 6.2111 7.3182 7.3182 8.2062 8.2062 8.6663 8.6663 8.7045 8.7045 9.0507 9.0507 k = 0.6048-0.1788-0.4384 ( 4024 PWs) bands (ev): -9.6688 -9.6688 -9.5152 -9.5152 1.3009 1.3009 1.9161 1.9161 2.8317 2.8317 2.9637 2.9637 3.7884 3.7884 3.8096 3.8096 5.8421 5.8421 6.1943 6.1943 7.3645 7.3645 8.1873 8.1873 8.6563 8.6563 8.6934 8.6934 9.0307 9.0307 k = 0.5993-0.1645-0.4124 ( 4024 PWs) bands (ev): -9.6870 -9.6870 -9.5319 -9.5319 1.2797 1.2797 1.8911 1.8911 2.9168 2.9168 3.0452 3.0452 3.8228 3.8228 3.8423 3.8423 5.8451 5.8451 6.1771 6.1771 7.4114 7.4114 8.1696 8.1696 8.6468 8.6468 8.6831 8.6831 9.0106 9.0106 k = 0.5938-0.1502-0.3865 ( 4022 PWs) bands (ev): -9.7044 -9.7044 -9.5481 -9.5481 1.2587 1.2587 1.8653 1.8653 3.0028 3.0028 3.1261 3.1261 3.8557 3.8557 3.8733 3.8733 5.8484 5.8484 6.1596 6.1596 7.4588 7.4588 8.1531 8.1531 8.6376 8.6376 8.6738 8.6738 8.9905 8.9905 k = 0.5883-0.1359-0.3605 ( 4020 PWs) bands (ev): -9.7211 -9.7211 -9.5635 -9.5635 1.2382 1.2382 1.8391 1.8391 3.0891 3.0891 3.2059 3.2059 3.8873 3.8873 3.9028 3.9028 5.8518 5.8518 6.1419 6.1419 7.5063 7.5063 8.1378 8.1378 8.6282 8.6282 8.6657 8.6657 8.9706 8.9706 k = 0.5828-0.1216-0.3345 ( 4016 PWs) bands (ev): -9.7370 -9.7370 -9.5783 -9.5783 1.2184 1.2184 1.8130 1.8130 3.1750 3.1750 3.2838 3.2838 3.9175 3.9175 3.9309 3.9309 5.8552 5.8552 6.1242 6.1242 7.5538 7.5538 8.1237 8.1237 8.6178 8.6178 8.6594 8.6594 8.9509 8.9509 k = 0.5772-0.1073-0.3086 ( 4022 PWs) bands (ev): -9.7520 -9.7520 -9.5923 -9.5923 1.1993 1.1993 1.7874 1.7874 3.2596 3.2596 3.3593 3.3593 3.9464 3.9464 3.9579 3.9579 5.8584 5.8584 6.1065 6.1065 7.6010 7.6010 8.1109 8.1109 8.6058 8.6058 8.6554 8.6554 8.9317 8.9317 k = 0.5717-0.0930-0.2826 ( 4020 PWs) bands (ev): -9.7662 -9.7662 -9.6056 -9.6056 1.1811 1.1811 1.7625 1.7625 3.3423 3.3423 3.4316 3.4316 3.9740 3.9740 3.9839 3.9839 5.8613 5.8613 6.0890 6.0890 7.6477 7.6477 8.0994 8.0994 8.5919 8.5919 8.6540 8.6540 8.9130 8.9130 k = 0.5662-0.0787-0.2566 ( 4024 PWs) bands (ev): -9.7795 -9.7795 -9.6180 -9.6180 1.1638 1.1638 1.7386 1.7386 3.4222 3.4222 3.5003 3.5003 4.0004 4.0004 4.0094 4.0094 5.8637 5.8637 6.0719 6.0719 7.6935 7.6935 8.0892 8.0892 8.5760 8.5760 8.6553 8.6553 8.8950 8.8950 k = 0.5607-0.0644-0.2307 ( 4024 PWs) bands (ev): -9.7918 -9.7918 -9.6295 -9.6295 1.1476 1.1476 1.7159 1.7159 3.4984 3.4984 3.5645 3.5645 4.0255 4.0255 4.0348 4.0348 5.8656 5.8656 6.0552 6.0552 7.7381 7.7381 8.0802 8.0802 8.5584 8.5584 8.6590 8.6590 8.8777 8.8777 k = 0.5552-0.0501-0.2047 ( 4024 PWs) bands (ev): -9.8031 -9.8031 -9.6402 -9.6402 1.1325 1.1325 1.6946 1.6946 3.5698 3.5698 3.6239 3.6239 4.0496 4.0496 4.0603 4.0603 5.8669 5.8669 6.0391 6.0391 7.7811 7.7811 8.0723 8.0723 8.5392 8.5392 8.6651 8.6651 8.8611 8.8611 k = 0.5497-0.0357-0.1787 ( 4026 PWs) bands (ev): -9.8135 -9.8135 -9.6499 -9.6499 1.1186 1.1186 1.6749 1.6749 3.6353 3.6353 3.6778 3.6778 4.0729 4.0729 4.0859 4.0859 5.8676 5.8676 6.0238 6.0238 7.8222 7.8222 8.0657 8.0657 8.5191 8.5191 8.6734 8.6734 8.8454 8.8454 k = 0.5441-0.0214-0.1528 ( 4030 PWs) bands (ev): -9.8228 -9.8228 -9.6587 -9.6587 1.1060 1.1060 1.6568 1.6568 3.6937 3.6937 3.7263 3.7263 4.0957 4.0957 4.1117 4.1117 5.8677 5.8677 6.0094 6.0094 7.8609 7.8609 8.0601 8.0601 8.4984 8.4984 8.6835 8.6835 8.8305 8.8305 k = 0.5386-0.0071-0.1268 ( 4034 PWs) bands (ev): -9.8311 -9.8311 -9.6666 -9.6666 1.0947 1.0947 1.6407 1.6407 3.7436 3.7436 3.7695 3.7695 4.1178 4.1178 4.1375 4.1375 5.8673 5.8673 5.9961 5.9961 7.8966 7.8966 8.0556 8.0556 8.4778 8.4778 8.6948 8.6948 8.8167 8.8167 k = 0.5331 0.0072-0.1008 ( 4026 PWs) bands (ev): -9.8383 -9.8383 -9.6734 -9.6734 1.0849 1.0849 1.6264 1.6264 3.7840 3.7840 3.8080 3.8080 4.1390 4.1390 4.1631 4.1631 5.8666 5.8666 5.9839 5.9839 7.9288 7.9288 8.0523 8.0523 8.4580 8.4580 8.7067 8.7067 8.8044 8.8044 k = 0.5276 0.0215-0.0749 ( 4034 PWs) bands (ev): -9.8444 -9.8444 -9.6792 -9.6792 1.0764 1.0764 1.6142 1.6142 3.8152 3.8152 3.8414 3.8414 4.1587 4.1587 4.1876 4.1876 5.8657 5.8657 5.9731 5.9731 7.9568 7.9568 8.0502 8.0502 8.4395 8.4395 8.7182 8.7182 8.7939 8.7939 k = 0.5221 0.0358-0.0489 ( 4032 PWs) bands (ev): -9.8494 -9.8494 -9.6840 -9.6840 1.0695 1.0695 1.6041 1.6041 3.8389 3.8389 3.8687 3.8687 4.1761 4.1761 4.2101 4.2101 5.8647 5.8647 5.9639 5.9639 7.9796 7.9796 8.0497 8.0497 8.4231 8.4231 8.7281 8.7281 8.7859 8.7859 k = 0.5166 0.0501-0.0229 ( 4032 PWs) bands (ev): -9.8534 -9.8534 -9.6877 -9.6877 1.0640 1.0640 1.5962 1.5962 3.8562 3.8562 3.8895 3.8895 4.1906 4.1906 4.2293 4.2293 5.8638 5.8638 5.9564 5.9564 7.9964 7.9964 8.0510 8.0510 8.4096 8.4096 8.7350 8.7350 8.7814 8.7814 k = 0.5110 0.0644 0.0030 ( 4020 PWs) bands (ev): -9.8562 -9.8562 -9.6904 -9.6904 1.0601 1.0601 1.5906 1.5906 3.8680 3.8680 3.9040 3.9040 4.2015 4.2015 4.2441 4.2441 5.8630 5.8630 5.9508 5.9508 8.0069 8.0069 8.0539 8.0539 8.3994 8.3994 8.7383 8.7383 8.7802 8.7802 k = 0.5055 0.0787 0.0290 ( 4018 PWs) bands (ev): -9.8578 -9.8578 -9.6920 -9.6920 1.0578 1.0578 1.5871 1.5871 3.8749 3.8749 3.9126 3.9126 4.2083 4.2083 4.2534 4.2534 5.8626 5.8626 5.9474 5.9474 8.0122 8.0122 8.0570 8.0570 8.3930 8.3930 8.7391 8.7391 8.7808 8.7808 k = 0.5000 0.0931 0.0550 ( 4018 PWs) bands (ev): -9.8584 -9.8584 -9.6925 -9.6925 1.0570 1.0570 1.5860 1.5860 3.8772 3.8772 3.9154 3.9154 4.2106 4.2106 4.2566 4.2566 5.8624 5.8624 5.9463 5.9463 8.0137 8.0137 8.0582 8.0582 8.3909 8.3909 8.7392 8.7392 8.7813 8.7813 k = 0.5000 0.0931 0.0550 ( 4018 PWs) bands (ev): -9.8584 -9.8584 -9.6925 -9.6925 1.0570 1.0570 1.5860 1.5860 3.8772 3.8772 3.9154 3.9154 4.2106 4.2106 4.2566 4.2566 5.8624 5.8624 5.9463 5.9463 8.0137 8.0137 8.0582 8.0582 8.3909 8.3909 8.7392 8.7392 8.7813 8.7813 k = 0.4706 0.0876 0.0517 ( 4024 PWs) bands (ev): -9.8585 -9.8585 -9.6924 -9.6924 1.0526 1.0526 1.5916 1.5916 3.8757 3.8757 3.9170 3.9170 4.2092 4.2092 4.2580 4.2580 5.8350 5.8350 5.9717 5.9717 8.0139 8.0139 8.0584 8.0584 8.3909 8.3909 8.7389 8.7389 8.7809 8.7809 k = 0.4412 0.0821 0.0485 ( 4024 PWs) bands (ev): -9.8589 -9.8589 -9.6920 -9.6920 1.0402 1.0402 1.6079 1.6079 3.8717 3.8717 3.9211 3.9211 4.2055 4.2055 4.2618 4.2618 5.7850 5.7850 6.0157 6.0157 8.0144 8.0144 8.0588 8.0588 8.3909 8.3909 8.7381 8.7381 8.7799 8.7799 k = 0.4118 0.0766 0.0453 ( 4021 PWs) bands (ev): -9.8595 -9.8595 -9.6913 -9.6913 1.0213 1.0213 1.6332 1.6332 3.8665 3.8665 3.9267 3.9267 4.2004 4.2004 4.2672 4.2672 5.7298 5.7298 6.0611 6.0611 8.0153 8.0153 8.0596 8.0596 8.3910 8.3910 8.7367 8.7367 8.7781 8.7781 k = 0.3824 0.0712 0.0420 ( 4021 PWs) bands (ev): -9.8603 -9.8603 -9.6904 -9.6904 0.9980 0.9980 1.6652 1.6652 3.8606 3.8606 3.9330 3.9330 4.1945 4.1945 4.2733 4.2733 5.6728 5.6728 6.1049 6.1049 8.0164 8.0164 8.0607 8.0607 8.3912 8.3912 8.7348 8.7348 8.7758 8.7758 k = 0.3529 0.0657 0.0388 ( 4021 PWs) bands (ev): -9.8613 -9.8613 -9.6894 -9.6894 0.9720 0.9720 1.7020 1.7020 3.8545 3.8545 3.9397 3.9397 4.1884 4.1884 4.2797 4.2797 5.6153 5.6153 6.1460 6.1460 8.0179 8.0179 8.0620 8.0620 8.3915 8.3915 8.7325 8.7325 8.7729 8.7729 k = 0.3235 0.0602 0.0356 ( 4030 PWs) bands (ev): -9.8624 -9.8624 -9.6882 -9.6882 0.9448 0.9448 1.7417 1.7417 3.8485 3.8485 3.9463 3.9463 4.1822 4.1822 4.2862 4.2862 5.5581 5.5581 6.1841 6.1841 8.0195 8.0195 8.0635 8.0635 8.3918 8.3918 8.7298 8.7298 8.7695 8.7695 k = 0.2941 0.0547 0.0323 ( 4042 PWs) bands (ev): -9.8636 -9.8636 -9.6869 -9.6869 0.9177 0.9177 1.7828 1.7828 3.8428 3.8428 3.9528 3.9528 4.1763 4.1763 4.2925 4.2925 5.5021 5.5021 6.2190 6.2190 8.0214 8.0214 8.0652 8.0652 8.3923 8.3923 8.7268 8.7268 8.7658 8.7658 k = 0.2647 0.0493 0.0291 ( 4033 PWs) bands (ev): -9.8648 -9.8648 -9.6855 -9.6855 0.8914 0.8914 1.8241 1.8241 3.8373 3.8373 3.9591 3.9591 4.1707 4.1707 4.2985 4.2985 5.4479 5.4479 6.2506 6.2506 8.0234 8.0234 8.0670 8.0670 8.3930 8.3930 8.7236 8.7236 8.7619 8.7619 k = 0.2353 0.0438 0.0259 ( 4039 PWs) bands (ev): -9.8660 -9.8660 -9.6842 -9.6842 0.8667 0.8667 1.8643 1.8643 3.8322 3.8322 3.9650 3.9650 4.1655 4.1655 4.3042 4.3042 5.3964 5.3964 6.2788 6.2788 8.0254 8.0254 8.0688 8.0688 8.3937 8.3937 8.7204 8.7204 8.7578 8.7578 k = 0.2059 0.0383 0.0226 ( 4033 PWs) bands (ev): -9.8672 -9.8672 -9.6829 -9.6829 0.8441 0.8441 1.9026 1.9026 3.8277 3.8277 3.9704 3.9704 4.1607 4.1607 4.3094 4.3094 5.3484 5.3484 6.3035 6.3035 8.0274 8.0274 8.0707 8.0707 8.3946 8.3946 8.7172 8.7172 8.7538 8.7538 k = 0.1765 0.0328 0.0194 ( 4021 PWs) bands (ev): -9.8684 -9.8684 -9.6816 -9.6816 0.8238 0.8238 1.9379 1.9379 3.8236 3.8236 3.9754 3.9754 4.1565 4.1565 4.3140 4.3140 5.3046 5.3046 6.3249 6.3249 8.0294 8.0294 8.0724 8.0724 8.3955 8.3955 8.7141 8.7141 8.7500 8.7500 k = 0.1471 0.0274 0.0162 ( 4027 PWs) bands (ev): -9.8694 -9.8694 -9.6805 -9.6805 0.8063 0.8063 1.9694 1.9694 3.8201 3.8201 3.9797 3.9797 4.1528 4.1528 4.3180 4.3180 5.2659 5.2659 6.3429 6.3429 8.0312 8.0312 8.0741 8.0741 8.3964 8.3964 8.7113 8.7113 8.7464 8.7464 k = 0.1176 0.0219 0.0129 ( 4027 PWs) bands (ev): -9.8702 -9.8702 -9.6796 -9.6796 0.7917 0.7917 1.9964 1.9964 3.8171 3.8171 3.9834 3.9834 4.1498 4.1498 4.3213 4.3213 5.2331 5.2331 6.3575 6.3575 8.0327 8.0327 8.0755 8.0755 8.3972 8.3972 8.7088 8.7088 8.7433 8.7433 k = 0.0882 0.0164 0.0097 ( 4023 PWs) bands (ev): -9.8709 -9.8709 -9.6788 -9.6788 0.7801 0.7801 2.0181 2.0181 3.8148 3.8148 3.9864 3.9864 4.1474 4.1474 4.3239 4.3239 5.2068 5.2068 6.3688 6.3688 8.0340 8.0340 8.0767 8.0767 8.3980 8.3980 8.7068 8.7068 8.7408 8.7408 k = 0.0588 0.0109 0.0065 ( 4023 PWs) bands (ev): -9.8715 -9.8715 -9.6782 -9.6782 0.7718 0.7718 2.0340 2.0340 3.8131 3.8131 3.9885 3.9885 4.1457 4.1457 4.3259 4.3259 5.1875 5.1875 6.3769 6.3769 8.0350 8.0350 8.0776 8.0776 8.3985 8.3985 8.7053 8.7053 8.7389 8.7389 k = 0.0294 0.0055 0.0032 ( 4020 PWs) bands (ev): -9.8718 -9.8718 -9.6779 -9.6779 0.7668 0.7668 2.0438 2.0438 3.8121 3.8121 3.9898 3.9898 4.1447 4.1447 4.3270 4.3270 5.1757 5.1757 6.3817 6.3817 8.0356 8.0356 8.0781 8.0781 8.3989 8.3989 8.7044 8.7044 8.7378 8.7378 k = 0.0000 0.0000 0.0000 ( 4023 PWs) bands (ev): -9.8719 -9.8719 -9.6778 -9.6778 0.7651 0.7651 2.0471 2.0471 3.8118 3.8118 3.9903 3.9903 4.1443 4.1443 4.3274 4.3274 5.1718 5.1718 6.3833 6.3833 8.0358 8.0358 8.0783 8.0783 8.3990 8.3990 8.7040 8.7040 8.7374 8.7374 k = 0.0000 0.0000 0.0000 ( 4023 PWs) bands (ev): -9.8719 -9.8719 -9.6778 -9.6778 0.7651 0.7651 2.0471 2.0471 3.8118 3.8118 3.9903 3.9903 4.1443 4.1443 4.3274 4.3274 5.1718 5.1718 6.3833 6.3833 8.0358 8.0358 8.0783 8.0783 8.3990 8.3990 8.7040 8.7040 8.7374 8.7374 k = 0.0055-0.0143-0.0260 ( 4027 PWs) bands (ev): -9.8713 -9.8713 -9.6773 -9.6773 0.7663 0.7663 2.0478 2.0478 3.8095 3.8095 3.9866 3.9866 4.1422 4.1422 4.3233 4.3233 5.1749 5.1749 6.3829 6.3829 8.0342 8.0342 8.0770 8.0770 8.4007 8.4007 8.7053 8.7053 8.7383 8.7383 k = 0.0111-0.0287-0.0520 ( 4021 PWs) bands (ev): -9.8695 -9.8695 -9.6757 -9.6757 0.7699 0.7699 2.0498 2.0498 3.8026 3.8026 3.9755 3.9755 4.1361 4.1361 4.3115 4.3115 5.1841 5.1841 6.3815 6.3815 8.0289 8.0289 8.0739 8.0739 8.4057 8.4057 8.7091 8.7091 8.7408 8.7408 k = 0.0166-0.0430-0.0780 ( 4025 PWs) bands (ev): -9.8666 -9.8666 -9.6732 -9.6732 0.7758 0.7758 2.0533 2.0533 3.7908 3.7908 3.9565 3.9565 4.1259 4.1259 4.2935 4.2935 5.1985 5.1985 6.3793 6.3793 8.0182 8.0182 8.0709 8.0709 8.4138 8.4138 8.7152 8.7152 8.7451 8.7451 k = 0.0221-0.0574-0.1041 ( 4021 PWs) bands (ev): -9.8625 -9.8625 -9.6696 -9.6696 0.7840 0.7840 2.0581 2.0581 3.7739 3.7739 3.9291 3.9291 4.1122 4.1122 4.2711 4.2711 5.2172 5.2172 6.3763 6.3763 8.0013 8.0013 8.0696 8.0696 8.4243 8.4243 8.7235 8.7235 8.7510 8.7510 k = 0.0276-0.0717-0.1301 ( 4017 PWs) bands (ev): -9.8573 -9.8573 -9.6650 -9.6650 0.7946 0.7946 2.0642 2.0642 3.7512 3.7512 3.8929 3.8929 4.0953 4.0953 4.2465 4.2465 5.2393 5.2393 6.3725 6.3725 7.9783 7.9783 8.0703 8.0703 8.4367 8.4367 8.7337 8.7337 8.7583 8.7583 k = 0.0332-0.0860-0.1561 ( 4019 PWs) bands (ev): -9.8509 -9.8509 -9.6595 -9.6595 0.8074 0.8074 2.0715 2.0715 3.7225 3.7225 3.8477 3.8477 4.0757 4.0757 4.2213 4.2213 5.2637 5.2637 6.3680 6.3680 7.9503 7.9503 8.0729 8.0729 8.4503 8.4503 8.7456 8.7456 8.7672 8.7672 k = 0.0387-0.1004-0.1821 ( 4021 PWs) bands (ev): -9.8434 -9.8434 -9.6529 -9.6529 0.8225 0.8225 2.0801 2.0801 3.6874 3.6874 3.7940 3.7940 4.0543 4.0543 4.1965 4.1965 5.2897 5.2897 6.3629 6.3629 7.9180 7.9180 8.0774 8.0774 8.4644 8.4644 8.7590 8.7590 8.7774 8.7774 k = 0.0442-0.1147-0.2081 ( 4021 PWs) bands (ev): -9.8347 -9.8347 -9.6454 -9.6454 0.8397 0.8397 2.0897 2.0897 3.6455 3.6455 3.7324 3.7324 4.0314 4.0314 4.1722 4.1722 5.3168 5.3168 6.3572 6.3572 7.8822 7.8822 8.0836 8.0836 8.4780 8.4780 8.7733 8.7733 8.7889 8.7889 k = 0.0498-0.1290-0.2341 ( 4015 PWs) bands (ev): -9.8250 -9.8250 -9.6370 -9.6370 0.8590 0.8590 2.1003 2.1003 3.5967 3.5967 3.6642 3.6642 4.0078 4.0078 4.1484 4.1484 5.3444 5.3444 6.3511 6.3511 7.8435 7.8435 8.0918 8.0918 8.4906 8.4906 8.7883 8.7883 8.8018 8.8018 k = 0.0553-0.1434-0.2602 ( 4013 PWs) bands (ev): -9.8143 -9.8143 -9.6277 -9.6277 0.8804 0.8804 2.1119 2.1119 3.5409 3.5409 3.5911 3.5911 3.9835 3.9835 4.1246 4.1246 5.3724 5.3724 6.3447 6.3447 7.8024 7.8024 8.1021 8.1021 8.5015 8.5015 8.8035 8.8035 8.8160 8.8160 k = 0.0608-0.1577-0.2862 ( 4021 PWs) bands (ev): -9.8025 -9.8025 -9.6174 -9.6174 0.9037 0.9037 2.1242 2.1242 3.4775 3.4775 3.5151 3.5151 3.9586 3.9586 4.1005 4.1005 5.4004 5.4004 6.3381 6.3381 7.7592 7.7592 8.1146 8.1146 8.5102 8.5102 8.8187 8.8187 8.8309 8.8309 k = 0.0663-0.1721-0.3122 ( 4023 PWs) bands (ev): -9.7897 -9.7897 -9.6063 -9.6063 0.9288 0.9288 2.1372 2.1372 3.4054 3.4054 3.4390 3.4390 3.9330 3.9330 4.0757 4.0757 5.4285 5.4285 6.3314 6.3314 7.7146 7.7146 8.1293 8.1293 8.5166 8.5166 8.8340 8.8340 8.8460 8.8460 k = 0.0719-0.1864-0.3382 ( 4025 PWs) bands (ev): -9.7759 -9.7759 -9.5944 -9.5944 0.9557 0.9557 2.1507 2.1507 3.3251 3.3251 3.3637 3.3637 3.9065 3.9065 4.0499 4.0499 5.4564 5.4564 6.3248 6.3248 7.6687 7.6687 8.1465 8.1465 8.5205 8.5205 8.8488 8.8488 8.8608 8.8608 k = 0.0774-0.2007-0.3642 ( 4027 PWs) bands (ev): -9.7612 -9.7612 -9.5816 -9.5816 0.9842 0.9842 2.1645 2.1645 3.2398 3.2398 3.2877 3.2877 3.8789 3.8789 4.0230 4.0230 5.4842 5.4842 6.3183 6.3183 7.6219 7.6219 8.1660 8.1660 8.5223 8.5223 8.8623 8.8623 8.8755 8.8755 k = 0.0829-0.2151-0.3902 ( 4033 PWs) bands (ev): -9.7456 -9.7456 -9.5681 -9.5681 1.0142 1.0142 2.1785 2.1785 3.1519 3.1519 3.2098 3.2098 3.8499 3.8499 3.9948 3.9948 5.5119 5.5119 6.3122 6.3122 7.5745 7.5745 8.1880 8.1880 8.5222 8.5222 8.8735 8.8735 8.8905 8.8905 k = 0.0885-0.2294-0.4162 ( 4037 PWs) bands (ev): -9.7291 -9.7291 -9.5539 -9.5539 1.0456 1.0456 2.1923 2.1923 3.0629 3.0629 3.1299 3.1299 3.8195 3.8195 3.9651 3.9651 5.5394 5.5394 6.3066 6.3066 7.5268 7.5268 8.2124 8.2124 8.5207 8.5207 8.8819 8.8819 8.9058 8.9058 k = 0.0940-0.2437-0.4423 ( 4041 PWs) bands (ev): -9.7118 -9.7118 -9.5390 -9.5390 1.0781 1.0781 2.2056 2.2056 2.9739 2.9739 3.0484 3.0484 3.7875 3.7875 3.9339 3.9339 5.5668 5.5668 6.3015 6.3015 7.4789 7.4789 8.2390 8.2390 8.5186 8.5186 8.8879 8.8879 8.9208 8.9208 k = 0.0995-0.2581-0.4683 ( 4039 PWs) bands (ev): -9.6937 -9.6937 -9.5234 -9.5234 1.1118 1.1118 2.2180 2.2180 2.8857 2.8857 2.9655 2.9655 3.7537 3.7537 3.9012 3.9012 5.5939 5.5939 6.2971 6.2971 7.4311 7.4311 8.2678 8.2678 8.5163 8.5163 8.8918 8.8918 8.9350 8.9350 k = 0.1050-0.2724-0.4943 ( 4029 PWs) bands (ev): -9.6750 -9.6750 -9.5072 -9.5072 1.1462 1.1462 2.2288 2.2288 2.7993 2.7993 2.8820 2.8820 3.7182 3.7182 3.8670 3.8670 5.6208 5.6208 6.2936 6.2936 7.3835 7.3835 8.2985 8.2985 8.5145 8.5145 8.8942 8.8942 8.9480 8.9480 k = 0.1106-0.2868-0.5203 ( 4021 PWs) bands (ev): -9.6555 -9.6555 -9.4905 -9.4905 1.1814 1.1814 2.2370 2.2370 2.7160 2.7160 2.7983 2.7983 3.6808 3.6808 3.8311 3.8311 5.6476 5.6476 6.2910 6.2910 7.3364 7.3364 8.3310 8.3310 8.5138 8.5138 8.8956 8.8956 8.9597 8.9597 k = 0.1161-0.3011-0.5463 ( 4021 PWs) bands (ev): -9.6354 -9.6354 -9.4733 -9.4733 1.2169 1.2169 2.2408 2.2408 2.6372 2.6372 2.7155 2.7155 3.6416 3.6416 3.7936 3.7936 5.6740 5.6740 6.2894 6.2894 7.2898 7.2898 8.3649 8.3649 8.5147 8.5147 8.8964 8.8964 8.9697 8.9697 k = 0.1216-0.3154-0.5723 ( 4023 PWs) bands (ev): -9.6148 -9.6148 -9.4556 -9.4556 1.2524 1.2524 2.2374 2.2374 2.5650 2.5650 2.6351 2.6351 3.6006 3.6006 3.7545 3.7545 5.7002 5.7002 6.2890 6.2890 7.2440 7.2440 8.4000 8.4000 8.5177 8.5177 8.8970 8.8970 8.9780 8.9780 k = 0.1272-0.3298-0.5984 ( 4027 PWs) bands (ev): -9.5936 -9.5936 -9.4376 -9.4376 1.2878 1.2878 2.2228 2.2228 2.4997 2.4997 2.5616 2.5616 3.5579 3.5579 3.7139 3.7139 5.7261 5.7261 6.2899 6.2899 7.1990 7.1990 8.4357 8.4357 8.5232 8.5232 8.8978 8.8978 8.9847 8.9847 k = 0.1327-0.3441-0.6244 ( 4025 PWs) bands (ev): -9.5721 -9.5721 -9.4192 -9.4192 1.3224 1.3224 2.1932 2.1932 2.4348 2.4348 2.5061 2.5061 3.5134 3.5134 3.6717 3.6717 5.7517 5.7517 6.2922 6.2922 7.1552 7.1552 8.4715 8.4715 8.5318 8.5318 8.8988 8.8988 8.9899 8.9899 k = 0.1382-0.3585-0.6504 ( 4031 PWs) bands (ev): -9.5501 -9.5501 -9.4005 -9.4005 1.3559 1.3559 2.1488 2.1488 2.3634 2.3634 2.4760 2.4760 3.4673 3.4673 3.6279 3.6279 5.7768 5.7768 6.2959 6.2959 7.1125 7.1125 8.5062 8.5062 8.5446 8.5446 8.9004 8.9004 8.9935 8.9935 k = 0.1437-0.3728-0.6764 ( 4031 PWs) bands (ev): -9.5278 -9.5278 -9.3816 -9.3816 1.3873 1.3873 2.0945 2.0945 2.2893 2.2893 2.4637 2.4637 3.4198 3.4198 3.5827 3.5827 5.8016 5.8016 6.3010 6.3010 7.0711 7.0711 8.5370 8.5370 8.5642 8.5642 8.9026 8.9026 8.9958 8.9958 k = 0.1493-0.3871-0.7024 ( 4027 PWs) bands (ev): -9.5052 -9.5052 -9.3625 -9.3625 1.4158 1.4158 2.0356 2.0356 2.2165 2.2165 2.4613 2.4613 3.3708 3.3708 3.5361 3.5361 5.8258 5.8258 6.3078 6.3078 7.0313 7.0313 8.5614 8.5614 8.5929 8.5929 8.9053 8.9053 8.9969 8.9969 k = 0.1548-0.4015-0.7284 ( 4021 PWs) bands (ev): -9.4825 -9.4825 -9.3434 -9.3434 1.4401 1.4401 1.9761 1.9761 2.1472 2.1472 2.4640 2.4640 3.3206 3.3206 3.4882 3.4882 5.8496 5.8496 6.3161 6.3161 6.9930 6.9930 8.5839 8.5839 8.6258 8.6258 8.9087 8.9087 8.9970 8.9970 k = 0.1603-0.4158-0.7544 ( 4023 PWs) bands (ev): -9.4596 -9.4596 -9.3242 -9.3242 1.4583 1.4583 1.9181 1.9181 2.0836 2.0836 2.4694 2.4694 3.2693 3.2693 3.4389 3.4389 5.8728 5.8728 6.3261 6.3261 6.9566 6.9566 8.6080 8.6080 8.6593 8.6593 8.9125 8.9125 8.9962 8.9962 k = 0.1658-0.4301-0.7805 ( 4021 PWs) bands (ev): -9.4366 -9.4366 -9.3050 -9.3050 1.4682 1.4682 1.8626 1.8626 2.0284 2.0284 2.4761 2.4761 3.2170 3.2170 3.3885 3.3885 5.8953 5.8953 6.3376 6.3376 6.9222 6.9222 8.6347 8.6347 8.6920 8.6920 8.9168 8.9168 8.9948 8.9948 k = 0.1714-0.4445-0.8065 ( 4021 PWs) bands (ev): -9.4137 -9.4137 -9.2859 -9.2859 1.4680 1.4680 1.8091 1.8091 1.9852 1.9852 2.4834 2.4834 3.1639 3.1639 3.3370 3.3370 5.9171 5.9171 6.3507 6.3507 6.8899 6.8899 8.6641 8.6641 8.7235 8.7235 8.9215 8.9215 8.9928 8.9928 k = 0.1769-0.4588-0.8325 ( 4021 PWs) bands (ev): -9.3909 -9.3909 -9.2670 -9.2670 1.4566 1.4566 1.7562 1.7562 1.9568 1.9568 2.4906 2.4906 3.1102 3.1102 3.2845 3.2845 5.9382 5.9382 6.3653 6.3653 6.8599 6.8599 8.6964 8.6964 8.7534 8.7534 8.9265 8.9265 8.9905 8.9905 k = 0.1824-0.4732-0.8585 ( 4021 PWs) bands (ev): -9.3681 -9.3681 -9.2483 -9.2483 1.4351 1.4351 1.7030 1.7030 1.9436 1.9436 2.4975 2.4975 3.0560 3.0560 3.2312 3.2312 5.9584 5.9584 6.3813 6.3813 6.8324 6.8324 8.7312 8.7312 8.7814 8.7814 8.9322 8.9322 8.9881 8.9881 k = 0.1880-0.4875-0.8845 ( 4019 PWs) bands (ev): -9.3457 -9.3457 -9.2298 -9.2298 1.4059 1.4059 1.6498 1.6498 1.9431 1.9431 2.5038 2.5038 3.0015 3.0015 3.1772 3.1772 5.9777 5.9777 6.3987 6.3987 6.8075 6.8075 8.7684 8.7684 8.8068 8.8068 8.9389 8.9389 8.9860 8.9860 k = 0.1935-0.5018-0.9105 ( 4009 PWs) bands (ev): -9.3234 -9.3234 -9.2117 -9.2117 1.3720 1.3720 1.5975 1.5975 1.9516 1.9516 2.5092 2.5092 2.9470 2.9470 3.1228 3.1228 5.9959 5.9959 6.4172 6.4172 6.7854 6.7854 8.8072 8.8072 8.8289 8.8289 8.9473 8.9473 8.9850 8.9850 k = 0.1990-0.5162-0.9366 ( 4005 PWs) bands (ev): -9.3016 -9.3016 -9.1940 -9.1940 1.3360 1.3360 1.5469 1.5469 1.9658 1.9658 2.5134 2.5134 2.8928 2.8928 3.0682 3.0682 6.0130 6.0130 6.4368 6.4368 6.7662 6.7662 8.8438 8.8438 8.8496 8.8496 8.9576 8.9576 8.9872 8.9872 k = 0.2045-0.5305-0.9626 ( 4005 PWs) bands (ev): -9.2801 -9.2801 -9.1768 -9.1768 1.2998 1.2998 1.4987 1.4987 1.9832 1.9832 2.5162 2.5162 2.8391 2.8391 3.0137 3.0137 6.0288 6.0288 6.4573 6.4573 6.7501 6.7501 8.8581 8.8581 8.8856 8.8856 8.9683 8.9683 8.9976 8.9976 k = 0.2101-0.5448-0.9886 ( 4005 PWs) bands (ev): -9.2591 -9.2591 -9.1601 -9.1601 1.2647 1.2647 1.4534 1.4534 2.0018 2.0018 2.5171 2.5171 2.7863 2.7863 2.9599 2.9599 6.0434 6.0434 6.4784 6.4784 6.7371 6.7371 8.8657 8.8657 8.9152 8.9152 8.9818 8.9818 9.0200 9.0200 k = 0.2156-0.5592-1.0146 ( 4005 PWs) bands (ev): -9.2387 -9.2387 -9.1440 -9.1440 1.2316 1.2316 1.4114 1.4114 2.0204 2.0204 2.5153 2.5153 2.7350 2.7350 2.9072 2.9072 6.0565 6.0565 6.5001 6.5001 6.7273 6.7273 8.8694 8.8694 8.9294 8.9294 9.0059 9.0059 9.0532 9.0532 k = 0.2211-0.5735-1.0406 ( 4005 PWs) bands (ev): -9.2188 -9.2188 -9.1285 -9.1285 1.2011 1.2011 1.3729 1.3729 2.0377 2.0377 2.5099 2.5099 2.6859 2.6859 2.8566 2.8566 6.0682 6.0682 6.5221 6.5221 6.7206 6.7206 8.8705 8.8705 8.9325 8.9325 9.0370 9.0370 9.0956 9.0956 k = 0.2267-0.5879-1.0666 ( 4003 PWs) bands (ev): -9.1997 -9.1997 -9.1137 -9.1137 1.1736 1.1736 1.3382 1.3382 2.0527 2.0527 2.4995 2.4995 2.6397 2.6397 2.8094 2.8094 6.0784 6.0784 6.5442 6.5442 6.7171 6.7171 8.8701 8.8701 8.9311 8.9311 9.0701 9.0701 9.1449 9.1449 k = 0.2322-0.6022-1.0926 ( 3999 PWs) bands (ev): -9.1812 -9.1812 -9.0996 -9.0996 1.1495 1.1495 1.3074 1.3074 2.0643 2.0643 2.4824 2.4824 2.5976 2.5976 2.7672 2.7672 6.0873 6.0873 6.5662 6.5662 6.7165 6.7165 8.8689 8.8689 8.9280 8.9280 9.1043 9.1043 9.1987 9.1987 k = 0.2377-0.6165-1.1187 ( 3999 PWs) bands (ev): -9.1634 -9.1634 -9.0862 -9.0862 1.1290 1.1290 1.2806 1.2806 2.0713 2.0713 2.4576 2.4576 2.5599 2.5599 2.7317 2.7317 6.0948 6.0948 6.5879 6.5879 6.7187 6.7187 8.8676 8.8676 8.9242 8.9242 9.1396 9.1396 9.2558 9.2558 k = 0.2432-0.6309-1.1447 ( 3997 PWs) bands (ev): -9.1464 -9.1464 -9.0737 -9.0737 1.1122 1.1122 1.2579 1.2579 2.0723 2.0723 2.4256 2.4256 2.5265 2.5265 2.7040 2.7040 6.1012 6.1012 6.6091 6.6091 6.7233 6.7233 8.8664 8.8664 8.9204 8.9204 9.1762 9.1762 9.3152 9.3152 k = 0.2488-0.6452-1.1707 ( 3995 PWs) bands (ev): -9.1303 -9.1303 -9.0620 -9.0620 1.0993 1.0993 1.2394 1.2394 2.0662 2.0662 2.3876 2.3876 2.4976 2.4976 2.6837 2.6837 6.1065 6.1065 6.6296 6.6296 6.7301 6.7301 8.8658 8.8658 8.9170 8.9170 9.2141 9.2141 9.3765 9.3765 k = 0.2543-0.6595-1.1967 ( 3987 PWs) bands (ev): -9.1151 -9.1151 -9.0512 -9.0512 1.0903 1.0903 1.2251 1.2251 2.0523 2.0523 2.3448 2.3448 2.4744 2.4744 2.6692 2.6692 6.1109 6.1109 6.6494 6.6494 6.7386 6.7386 8.8658 8.8658 8.9141 8.9141 9.2533 9.2533 9.4394 9.4394 k = 0.2598-0.6739-1.2227 ( 3993 PWs) bands (ev): -9.1007 -9.1007 -9.0413 -9.0413 1.0852 1.0852 1.2151 1.2151 2.0305 2.0305 2.2980 2.2980 2.4582 2.4582 2.6588 2.6588 6.1147 6.1147 6.6681 6.6681 6.7483 6.7483 8.8664 8.8664 8.9124 8.9124 9.2938 9.2938 9.5034 9.5034 k = 0.2654-0.6882-1.2487 ( 3993 PWs) bands (ev): -9.0872 -9.0872 -9.0323 -9.0323 1.0841 1.0841 1.2094 1.2094 2.0017 2.0017 2.2482 2.2482 2.4486 2.4486 2.6510 2.6510 6.1180 6.1180 6.6858 6.6858 6.7590 6.7590 8.8670 8.8670 8.9124 8.9124 9.3355 9.3355 9.5684 9.5684 k = 0.2709-0.7026-1.2748 ( 3991 PWs) bands (ev): -9.0747 -9.0747 -9.0242 -9.0242 1.0869 1.0869 1.2080 1.2080 1.9675 1.9675 2.1962 2.1962 2.4447 2.4447 2.6448 2.6448 6.1208 6.1208 6.7024 6.7024 6.7700 6.7700 8.8670 8.8670 8.9150 8.9150 9.3782 9.3782 9.6341 9.6341 k = 0.2764-0.7169-1.3008 ( 3994 PWs) bands (ev): -9.0632 -9.0632 -9.0170 -9.0170 1.0935 1.0935 1.2109 1.2109 1.9292 1.9292 2.1430 2.1430 2.4448 2.4448 2.6393 2.6393 6.1235 6.1235 6.7179 6.7179 6.7811 6.7811 8.8656 8.8656 8.9210 8.9210 9.4218 9.4218 9.7003 9.7003 k = 0.2819-0.7312-1.3268 ( 3994 PWs) bands (ev): -9.0526 -9.0526 -9.0108 -9.0108 1.1037 1.1037 1.2179 1.2179 1.8884 1.8884 2.0893 2.0893 2.4478 2.4478 2.6343 2.6343 6.1259 6.1259 6.7322 6.7322 6.7919 6.7919 8.8625 8.8625 8.9304 8.9304 9.4658 9.4658 9.7667 9.7667 k = 0.2875-0.7456-1.3528 ( 3996 PWs) bands (ev): -9.0430 -9.0430 -9.0054 -9.0054 1.1173 1.1173 1.2290 1.2290 1.8461 1.8461 2.0356 2.0356 2.4527 2.4527 2.6293 2.6293 6.1283 6.1283 6.7455 6.7455 6.8019 6.8019 8.8577 8.8577 8.9432 8.9432 9.5101 9.5101 9.8329 9.8329 k = 0.2930-0.7599-1.3788 ( 4002 PWs) bands (ev): -9.0343 -9.0343 -9.0010 -9.0010 1.1341 1.1341 1.2441 1.2441 1.8033 1.8033 1.9824 1.9824 2.4587 2.4587 2.6242 2.6242 6.1306 6.1306 6.7576 6.7576 6.8108 6.8108 8.8512 8.8512 8.9589 8.9589 9.5539 9.5539 9.8986 9.8986 k = 0.2985-0.7743-1.4048 ( 4002 PWs) bands (ev): -9.0266 -9.0266 -8.9975 -8.9975 1.1535 1.1535 1.2630 1.2630 1.7608 1.7608 1.9302 1.9302 2.4653 2.4653 2.6187 2.6187 6.1329 6.1329 6.7688 6.7688 6.8185 6.8185 8.8428 8.8428 8.9773 8.9773 9.5968 9.5968 9.9633 9.9633 k = 0.3041-0.7886-1.4308 ( 3996 PWs) bands (ev): -9.0198 -9.0198 -8.9949 -8.9949 1.1747 1.1747 1.2854 1.2854 1.7196 1.7196 1.8796 1.8796 2.4722 2.4722 2.6129 2.6129 6.1351 6.1351 6.7791 6.7791 6.8246 6.8246 8.8326 8.8326 8.9979 8.9979 9.6377 9.6377 10.0264 10.0264 k = 0.3096-0.8029-1.4569 ( 3994 PWs) bands (ev): -9.0140 -9.0140 -8.9931 -8.9931 1.1968 1.1968 1.3111 1.3111 1.6805 1.6805 1.8314 1.8314 2.4791 2.4791 2.6066 2.6066 6.1370 6.1370 6.7886 6.7886 6.8291 6.8291 8.8203 8.8203 9.0202 9.0202 9.6755 9.6755 10.0868 10.0868 k = 0.3151-0.8173-1.4829 ( 3988 PWs) bands (ev): -9.0091 -9.0091 -8.9921 -8.9921 1.2180 1.2180 1.3394 1.3394 1.6446 1.6446 1.7868 1.7868 2.4858 2.4858 2.5998 2.5998 6.1387 6.1387 6.7973 6.7973 6.8318 6.8318 8.8060 8.8060 9.0436 9.0436 9.7088 9.7088 10.1431 10.1431 k = 0.3206-0.8316-1.5089 ( 3988 PWs) bands (ev): -9.0051 -9.0051 -8.9918 -8.9918 1.2360 1.2360 1.3692 1.3692 1.6135 1.6135 1.7481 1.7481 2.4921 2.4921 2.5926 2.5926 6.1400 6.1400 6.8052 6.8052 6.8329 6.8329 8.7897 8.7897 9.0673 9.0673 9.7358 9.7358 10.1929 10.1929 k = 0.3262-0.8459-1.5349 ( 3988 PWs) bands (ev): -9.0021 -9.0021 -8.9922 -8.9922 1.2479 1.2479 1.3978 1.3978 1.5894 1.5894 1.7184 1.7184 2.4980 2.4980 2.5851 2.5851 6.1407 6.1407 6.8121 6.8121 6.8325 6.8325 8.7716 8.7716 9.0903 9.0903 9.7546 9.7546 10.2329 10.2329 k = 0.3317-0.8603-1.5609 ( 3992 PWs) bands (ev): -9.0002 -9.0002 -8.9929 -8.9929 1.2508 1.2508 1.4190 1.4190 1.5768 1.5768 1.7020 1.7020 2.5033 2.5033 2.5773 2.5773 6.1406 6.1406 6.8169 6.8169 6.8321 6.8321 8.7520 8.7520 9.1111 9.1111 9.7640 9.7640 10.2607 10.2607 k = 0.3372-0.8746-1.5869 ( 3990 PWs) bands (ev): -8.9998 -8.9998 -8.9936 -8.9936 1.2435 1.2435 1.4226 1.4226 1.5837 1.5837 1.7024 1.7024 2.5078 2.5078 2.5697 2.5697 6.1396 6.1396 6.8170 6.8170 6.8342 6.8342 8.7314 8.7314 9.1278 9.1278 9.7643 9.7643 10.2777 10.2777 k = 0.6628-0.7816-1.5320 ( 3990 PWs) bands (ev): -8.9998 -8.9998 -8.9936 -8.9936 1.2435 1.2435 1.4226 1.4226 1.5837 1.5837 1.7024 1.7024 2.5078 2.5078 2.5697 2.5697 6.1396 6.1396 6.8170 6.8170 6.8342 6.8342 8.7314 8.7314 9.1278 9.1278 9.7643 9.7643 10.2777 10.2777 k = 0.6573-0.7524-1.5320 ( 3980 PWs) bands (ev): -9.0011 -9.0011 -8.9939 -8.9939 1.2273 1.2273 1.4061 1.4061 1.6117 1.6117 1.7187 1.7187 2.5109 2.5109 2.5628 2.5628 6.1373 6.1373 6.8126 6.8126 6.8390 6.8390 8.7107 8.7107 9.1378 9.1378 9.7584 9.7584 10.2881 10.2881 k = 0.6519-0.7233-1.5320 ( 3978 PWs) bands (ev): -9.0037 -9.0037 -8.9941 -8.9941 1.2041 1.2041 1.3771 1.3771 1.6535 1.6535 1.7480 1.7480 2.5123 2.5123 2.5573 2.5573 6.1336 6.1336 6.8058 6.8058 6.8446 6.8446 8.6902 8.6902 9.1388 9.1388 9.7507 9.7507 10.2962 10.2962 k = 0.6465-0.6941-1.5320 ( 3980 PWs) bands (ev): -9.0071 -9.0071 -8.9946 -8.9946 1.1763 1.1763 1.3421 1.3421 1.7034 1.7034 1.7871 1.7871 2.5113 2.5113 2.5539 2.5539 6.1283 6.1283 6.7976 6.7976 6.8502 6.8502 8.6703 8.6703 9.1285 9.1285 9.7464 9.7464 10.3046 10.3046 k = 0.6411-0.6649-1.5320 ( 3982 PWs) bands (ev): -9.0111 -9.0111 -8.9955 -8.9955 1.1456 1.1456 1.3046 1.3046 1.7583 1.7583 1.8331 1.8331 2.5078 2.5078 2.5533 2.5533 6.1210 6.1210 6.7886 6.7886 6.8557 6.8557 8.6516 8.6516 9.1054 9.1054 9.7495 9.7495 10.3143 10.3143 k = 0.6356-0.6358-1.5320 ( 3980 PWs) bands (ev): -9.0155 -9.0155 -8.9968 -8.9968 1.1133 1.1133 1.2660 1.2660 1.8166 1.8166 1.8840 1.8840 2.5025 2.5025 2.5550 2.5550 6.1116 6.1116 6.7791 6.7791 6.8607 6.8607 8.6348 8.6348 9.0701 9.0701 9.7621 9.7621 10.3259 10.3259 k = 0.6302-0.6066-1.5320 ( 3980 PWs) bands (ev): -9.0203 -9.0203 -8.9986 -8.9986 1.0803 1.0803 1.2275 1.2275 1.8773 1.8773 1.9381 1.9381 2.4969 2.4969 2.5585 2.5585 6.1000 6.1000 6.7697 6.7697 6.8653 6.8653 8.6201 8.6201 9.0244 9.0244 9.7838 9.7838 10.3394 10.3394 k = 0.6248-0.5775-1.5320 ( 3986 PWs) bands (ev): -9.0255 -9.0255 -9.0007 -9.0007 1.0472 1.0472 1.1893 1.1893 1.9393 1.9393 1.9943 1.9943 2.4920 2.4920 2.5635 2.5635 6.0859 6.0859 6.7605 6.7605 6.8693 6.8693 8.6078 8.6078 8.9709 8.9709 9.8136 9.8136 10.3547 10.3547 k = 0.6194-0.5483-1.5320 ( 3986 PWs) bands (ev): -9.0309 -9.0309 -9.0032 -9.0032 1.0143 1.0143 1.1519 1.1519 2.0011 2.0011 2.0514 2.0514 2.4892 2.4892 2.5701 2.5701 6.0693 6.0693 6.7519 6.7519 6.8726 6.8726 8.5983 8.5983 8.9120 8.9120 9.8497 9.8497 10.3718 10.3718 k = 0.6139-0.5192-1.5320 ( 3988 PWs) bands (ev): -9.0365 -9.0365 -9.0060 -9.0060 0.9820 0.9820 1.1156 1.1156 2.0604 2.0604 2.1089 2.1089 2.4900 2.4900 2.5789 2.5789 6.0504 6.0504 6.7441 6.7441 6.8751 6.8751 8.5916 8.5916 8.8498 8.8498 9.8907 9.8907 10.3904 10.3904 k = 0.6085-0.4900-1.5320 ( 3988 PWs) bands (ev): -9.0423 -9.0423 -9.0090 -9.0090 0.9505 0.9505 1.0804 1.0804 2.1134 2.1134 2.1671 2.1671 2.4958 2.4958 2.5912 2.5912 6.0291 6.0291 6.7373 6.7373 6.8768 6.8768 8.5875 8.5875 8.7860 8.7860 9.9354 9.9354 10.4105 10.4105 k = 0.6031-0.4609-1.5320 ( 3990 PWs) bands (ev): -9.0481 -9.0481 -9.0122 -9.0122 0.9199 0.9199 1.0464 1.0464 2.1560 2.1560 2.2261 2.2261 2.5079 2.5079 2.6088 2.6088 6.0058 6.0058 6.7316 6.7316 6.8774 6.8774 8.5854 8.5854 8.7224 8.7224 9.9826 9.9826 10.4321 10.4321 k = 0.5977-0.4317-1.5320 ( 3988 PWs) bands (ev): -9.0540 -9.0540 -9.0156 -9.0156 0.8904 0.8904 1.0139 1.0139 2.1864 2.1864 2.2841 2.2841 2.5266 2.5266 2.6345 2.6345 5.9806 5.9806 6.7269 6.7269 6.8770 6.8770 8.5827 8.5827 8.6621 8.6621 10.0318 10.0318 10.4551 10.4551 k = 0.5922-0.4026-1.5320 ( 3988 PWs) bands (ev): -9.0599 -9.0599 -9.0191 -9.0191 0.8621 0.8621 0.9828 0.9828 2.2052 2.2052 2.3378 2.3378 2.5518 2.5518 2.6703 2.6703 5.9540 5.9540 6.7234 6.7234 6.8756 6.8756 8.5640 8.5640 8.6211 8.6211 10.0821 10.0821 10.4795 10.4795 k = 0.5868-0.3734-1.5320 ( 3992 PWs) bands (ev): -9.0657 -9.0657 -9.0226 -9.0226 0.8350 0.8350 0.9532 0.9532 2.2146 2.2146 2.3833 2.3833 2.5843 2.5843 2.7164 2.7164 5.9263 5.9263 6.7209 6.7209 6.8731 6.8731 8.5130 8.5130 8.6156 8.6156 10.1331 10.1331 10.5053 10.5053 k = 0.5814-0.3443-1.5320 ( 3982 PWs) bands (ev): -9.0714 -9.0714 -9.0262 -9.0262 0.8093 0.8093 0.9251 0.9251 2.2172 2.2172 2.4178 2.4178 2.6253 2.6253 2.7709 2.7709 5.8979 5.8979 6.7193 6.7193 6.8696 6.8696 8.4531 8.4531 8.6225 8.6225 10.1843 10.1843 10.5327 10.5327 k = 0.5760-0.3151-1.5320 ( 3990 PWs) bands (ev): -9.0769 -9.0769 -9.0297 -9.0297 0.7850 0.7850 0.8987 0.8987 2.2154 2.2154 2.4414 2.4414 2.6743 2.6743 2.8311 2.8311 5.8691 5.8691 6.7185 6.7185 6.8651 6.8651 8.3924 8.3924 8.6335 8.6335 10.2354 10.2354 10.5616 10.5616 k = 0.5705-0.2859-1.5320 ( 3994 PWs) bands (ev): -9.0823 -9.0823 -9.0332 -9.0332 0.7622 0.7622 0.8740 0.8740 2.2106 2.2106 2.4568 2.4568 2.7287 2.7287 2.8945 2.8945 5.8404 5.8404 6.7184 6.7184 6.8599 6.8599 8.3326 8.3326 8.6469 8.6469 10.2860 10.2860 10.5922 10.5922 k = 0.5651-0.2568-1.5320 ( 3990 PWs) bands (ev): -9.0875 -9.0875 -9.0365 -9.0365 0.7409 0.7409 0.8509 0.8509 2.2041 2.2041 2.4668 2.4668 2.7855 2.7855 2.9593 2.9593 5.8122 5.8122 6.7188 6.7188 6.8539 6.8539 8.2743 8.2743 8.6620 8.6620 10.3360 10.3360 10.6243 10.6243 k = 0.5597-0.2276-1.5320 ( 3992 PWs) bands (ev): -9.0923 -9.0923 -9.0398 -9.0398 0.7212 0.7212 0.8296 0.8296 2.1967 2.1967 2.4733 2.4733 2.8425 2.8425 3.0240 3.0240 5.7848 5.7848 6.7197 6.7197 6.8473 6.8473 8.2179 8.2179 8.6782 8.6782 10.3849 10.3849 10.6580 10.6580 k = 0.5543-0.1985-1.5320 ( 3990 PWs) bands (ev): -9.0969 -9.0969 -9.0428 -9.0428 0.7030 0.7030 0.8100 0.8100 2.1889 2.1889 2.4776 2.4776 2.8980 2.8980 3.0873 3.0873 5.7586 5.7586 6.7208 6.7208 6.8404 6.8404 8.1638 8.1638 8.6952 8.6952 10.4327 10.4327 10.6931 10.6931 k = 0.5488-0.1693-1.5320 ( 3986 PWs) bands (ev): -9.1011 -9.1011 -9.0457 -9.0457 0.6865 0.6865 0.7922 0.7922 2.1810 2.1810 2.4804 2.4804 2.9511 2.9511 3.1482 3.1482 5.7337 5.7337 6.7222 6.7222 6.8333 6.8333 8.1124 8.1124 8.7125 8.7125 10.4791 10.4791 10.7295 10.7295 k = 0.5434-0.1402-1.5320 ( 3988 PWs) bands (ev): -9.1050 -9.1050 -9.0483 -9.0483 0.6716 0.6716 0.7762 0.7762 2.1734 2.1734 2.4823 2.4823 3.0008 3.0008 3.2056 3.2056 5.7107 5.7107 6.7237 6.7237 6.8263 6.8263 8.0643 8.0643 8.7296 8.7296 10.5238 10.5238 10.7668 10.7668 k = 0.5380-0.1110-1.5320 ( 3996 PWs) bands (ev): -9.1084 -9.1084 -9.0507 -9.0507 0.6585 0.6585 0.7620 0.7620 2.1663 2.1663 2.4835 2.4835 3.0464 3.0464 3.2587 3.2587 5.6896 5.6896 6.7252 6.7252 6.8194 6.8194 8.0199 8.0199 8.7462 8.7462 10.5666 10.5666 10.8045 10.8045 k = 0.5326-0.0819-1.5320 ( 3996 PWs) bands (ev): -9.1115 -9.1115 -9.0528 -9.0528 0.6470 0.6470 0.7497 0.7497 2.1599 2.1599 2.4842 2.4842 3.0873 3.0873 3.3067 3.3067 5.6708 5.6708 6.7266 6.7266 6.8130 6.8130 7.9799 7.9799 8.7618 8.7618 10.6068 10.6068 10.8419 10.8419 k = 0.5271-0.0527-1.5320 ( 3996 PWs) bands (ev): -9.1141 -9.1141 -9.0547 -9.0547 0.6373 0.6373 0.7393 0.7393 2.1543 2.1543 2.4847 2.4847 3.1228 3.1228 3.3489 3.3489 5.6545 5.6545 6.7280 6.7280 6.8072 6.8072 7.9448 7.9448 8.7759 8.7759 10.6440 10.6440 10.8778 10.8778 k = 0.5217-0.0236-1.5320 ( 4000 PWs) bands (ev): -9.1163 -9.1163 -9.0562 -9.0562 0.6293 0.6293 0.7307 0.7307 2.1496 2.1496 2.4849 2.4849 3.1526 3.1526 3.3844 3.3844 5.6409 5.6409 6.7292 6.7292 6.8021 6.8021 7.9152 7.9152 8.7881 8.7881 10.6772 10.6772 10.9107 10.9107 k = 0.5163 0.0056-1.5320 ( 4000 PWs) bands (ev): -9.1180 -9.1180 -9.0574 -9.0574 0.6231 0.6231 0.7240 0.7240 2.1458 2.1458 2.4850 2.4850 3.1762 3.1762 3.4127 3.4127 5.6301 5.6301 6.7301 6.7301 6.7980 6.7980 7.8916 7.8916 8.7981 8.7981 10.7054 10.7054 10.9354 10.9354 k = 0.5109 0.0347-1.5320 ( 4000 PWs) bands (ev): -9.1192 -9.1192 -9.0582 -9.0582 0.6186 0.6186 0.7193 0.7193 2.1431 2.1431 2.4851 2.4851 3.1934 3.1934 3.4333 3.4333 5.6222 5.6222 6.7309 6.7309 6.7950 6.7950 7.8744 7.8744 8.8055 8.8055 10.7272 10.7272 10.9354 10.9354 k = 0.5054 0.0639-1.5320 ( 4004 PWs) bands (ev): -9.1200 -9.1200 -9.0587 -9.0587 0.6159 0.6159 0.7164 0.7164 2.1414 2.1414 2.4851 2.4851 3.2037 3.2037 3.4459 3.4459 5.6175 5.6175 6.7313 6.7313 6.7931 6.7931 7.8640 7.8640 8.8100 8.8100 10.7412 10.7412 10.9290 10.9290 k = 0.5000 0.0931-1.5320 ( 4008 PWs) bands (ev): -9.1202 -9.1202 -9.0589 -9.0589 0.6150 0.6150 0.7154 0.7154 2.1409 2.1409 2.4851 2.4851 3.2072 3.2072 3.4501 3.4501 5.6159 5.6159 6.7315 6.7315 6.7925 6.7925 7.8605 7.8605 8.8115 8.8115 10.7460 10.7460 10.9265 10.9265 k = 0.5000 0.0931-1.5320 ( 4008 PWs) bands (ev): -9.1202 -9.1202 -9.0589 -9.0589 0.6150 0.6150 0.7154 0.7154 2.1409 2.1409 2.4851 2.4851 3.2072 3.2072 3.4501 3.4501 5.6159 5.6159 6.7315 6.7315 6.7925 6.7925 7.8605 7.8605 8.8115 8.8115 10.7460 10.7460 10.9265 10.9265 k = 0.5271 0.0981-1.5228 ( 4003 PWs) bands (ev): -9.1202 -9.1202 -9.0590 -9.0590 0.6149 0.6149 0.7156 0.7156 2.1412 2.1412 2.4850 2.4850 3.2077 3.2077 3.4496 3.4496 5.6169 5.6169 6.7308 6.7308 6.7912 6.7912 7.8604 7.8604 8.8123 8.8123 10.7459 10.7459 10.9301 10.9301 k = 0.5543 0.1032-1.5137 ( 3997 PWs) bands (ev): -9.1202 -9.1202 -9.0591 -9.0591 0.6144 0.6144 0.7161 0.7161 2.1424 2.1424 2.4847 2.4847 3.2090 3.2090 3.4482 3.4482 5.6199 5.6199 6.7286 6.7286 6.7875 6.7875 7.8603 7.8603 8.8144 8.8144 10.7457 10.7457 10.9403 10.9403 k = 0.5814 0.1082-1.5045 ( 3991 PWs) bands (ev): -9.1203 -9.1203 -9.0593 -9.0593 0.6137 0.6137 0.7168 0.7168 2.1442 2.1442 2.4843 2.4843 3.2113 3.2113 3.4458 3.4458 5.6247 5.6247 6.7246 6.7246 6.7819 6.7819 7.8601 7.8601 8.8178 8.8178 10.7462 10.7462 10.9560 10.9562 k = 0.6085 0.1132-1.4953 ( 3989 PWs) bands (ev): -9.1204 -9.1204 -9.0596 -9.0596 0.6128 0.6128 0.7178 0.7178 2.1466 2.1466 2.4837 2.4837 3.2145 3.2145 3.4426 3.4426 5.6314 5.6314 6.7181 6.7181 6.7752 6.7752 7.8598 7.8598 8.8225 8.8225 10.7478 10.7478 10.9729 10.9734 k = 0.6356 0.1183-1.4862 ( 3991 PWs) bands (ev): -9.1205 -9.1205 -9.0600 -9.0600 0.6118 0.6118 0.7190 0.7190 2.1496 2.1496 2.4830 2.4830 3.2185 3.2185 3.4385 3.4385 5.6398 5.6398 6.7085 6.7085 6.7686 6.7686 7.8595 7.8595 8.8282 8.8282 10.7513 10.7513 10.9788 10.9788 k = 0.6628 0.1233-1.4770 ( 3985 PWs) bands (ev): -9.1207 -9.1207 -9.0605 -9.0605 0.6107 0.6107 0.7203 0.7203 2.1531 2.1531 2.4821 2.4821 3.2234 3.2234 3.4336 3.4336 5.6498 5.6498 6.6953 6.6953 6.7628 6.7628 7.8592 7.8592 8.8349 8.8349 10.7568 10.7568 10.9777 10.9777 k = 0.6628 0.1233-1.4770 ( 3985 PWs) bands (ev): -9.1207 -9.1207 -9.0605 -9.0605 0.6107 0.6107 0.7203 0.7203 2.1531 2.1531 2.4821 2.4821 3.2234 3.2234 3.4336 3.4336 5.6498 5.6498 6.6953 6.6953 6.7628 6.7628 7.8592 7.8592 8.8349 8.8349 10.7568 10.7568 10.9777 10.9777 k = 0.6596 0.1228-1.4470 ( 3983 PWs) bands (ev): -9.1236 -9.1236 -9.0625 -9.0625 0.6157 0.6157 0.7307 0.7307 2.1510 2.1510 2.4819 2.4819 3.2267 3.2267 3.4344 3.4344 5.6540 5.6540 6.6683 6.6683 6.7794 6.7794 7.8605 7.8605 8.8349 8.8349 10.7995 10.7995 10.9556 10.9556 k = 0.6564 0.1222-1.4169 ( 3982 PWs) bands (ev): -9.1282 -9.1282 -9.0655 -9.0655 0.6252 0.6252 0.7453 0.7453 2.1466 2.1466 2.4824 2.4824 3.2313 3.2313 3.4364 3.4364 5.6597 5.6597 6.6402 6.6402 6.7943 6.7943 7.8629 7.8629 8.8342 8.8342 10.7985 10.7985 10.9252 10.9252 k = 0.6532 0.1216-1.3869 ( 3977 PWs) bands (ev): -9.1345 -9.1345 -9.0696 -9.0696 0.6393 0.6393 0.7642 0.7642 2.1400 2.1400 2.4835 2.4835 3.2373 3.2373 3.4395 3.4395 5.6667 5.6667 6.6112 6.6112 6.8078 6.8078 7.8664 7.8664 8.8329 8.8329 10.7483 10.7483 10.8856 10.8856 k = 0.6500 0.1210-1.3569 ( 3981 PWs) bands (ev): -9.1423 -9.1423 -9.0749 -9.0749 0.6579 0.6579 0.7872 0.7872 2.1314 2.1314 2.4850 2.4850 3.2445 3.2445 3.4437 3.4437 5.6749 5.6749 6.5817 6.5817 6.8197 6.8197 7.8709 7.8709 8.8307 8.8307 10.6734 10.6734 10.8403 10.8403 k = 0.6468 0.1204-1.3268 ( 3989 PWs) bands (ev): -9.1517 -9.1517 -9.0812 -9.0812 0.6810 0.6810 0.8142 0.8142 2.1210 2.1210 2.4866 2.4866 3.2531 3.2531 3.4490 3.4490 5.6842 5.6842 6.5519 6.5519 6.8303 6.8303 7.8765 7.8765 8.8278 8.8278 10.5872 10.5872 10.7904 10.7904 k = 0.6436 0.1198-1.2968 ( 3993 PWs) bands (ev): -9.1624 -9.1624 -9.0887 -9.0887 0.7084 0.7084 0.8452 0.8452 2.1091 2.1091 2.4882 2.4882 3.2630 3.2630 3.4553 3.4553 5.6944 5.6944 6.5221 6.5221 6.8398 6.8398 7.8830 7.8830 8.8239 8.8239 10.4946 10.4946 10.7365 10.7365 k = 0.6404 0.1192-1.2667 ( 3991 PWs) bands (ev): -9.1746 -9.1746 -9.0973 -9.0973 0.7402 0.7402 0.8800 0.8800 2.0959 2.0959 2.4895 2.4895 3.2742 3.2742 3.4627 3.4627 5.7053 5.7053 6.4928 6.4928 6.8482 6.8482 7.8904 7.8904 8.8191 8.8191 10.3983 10.3983 10.6790 10.6790 k = 0.6372 0.1186-1.2367 ( 3994 PWs) bands (ev): -9.1880 -9.1880 -9.1069 -9.1069 0.7762 0.7762 0.9184 0.9184 2.0818 2.0818 2.4903 2.4903 3.2866 3.2866 3.4711 3.4711 5.7167 5.7167 6.4641 6.4641 6.8558 6.8558 7.8988 7.8988 8.8132 8.8132 10.2998 10.2998 10.6184 10.6184 k = 0.6340 0.1180-1.2067 ( 4000 PWs) bands (ev): -9.2025 -9.2025 -9.1177 -9.1177 0.8162 0.8162 0.9602 0.9602 2.0671 2.0671 2.4903 2.4903 3.3003 3.3003 3.4805 3.4805 5.7283 5.7283 6.4366 6.4366 6.8628 6.8628 7.9082 7.9082 8.8062 8.8062 10.2004 10.2004 10.5552 10.5552 k = 0.6309 0.1174-1.1766 ( 4008 PWs) bands (ev): -9.2182 -9.2182 -9.1294 -9.1294 0.8601 0.8601 1.0052 1.0052 2.0521 2.0521 2.4893 2.4893 3.3152 3.3152 3.4909 3.4909 5.7397 5.7397 6.4105 6.4105 6.8694 6.8694 7.9185 7.9185 8.7980 8.7980 10.1009 10.1009 10.4898 10.4898 k = 0.6277 0.1168-1.1466 ( 4006 PWs) bands (ev): -9.2349 -9.2349 -9.1421 -9.1421 0.9077 0.9077 1.0530 1.0530 2.0372 2.0372 2.4873 2.4873 3.3312 3.3312 3.5021 3.5021 5.7508 5.7508 6.3864 6.3864 6.8758 6.8758 7.9299 7.9299 8.7884 8.7884 10.0021 10.0021 10.4227 10.4227 k = 0.6245 0.1162-1.1165 ( 4002 PWs) bands (ev): -9.2525 -9.2525 -9.1557 -9.1557 0.9587 0.9587 1.1034 1.1034 2.0229 2.0229 2.4841 2.4841 3.3483 3.3483 3.5143 3.5143 5.7612 5.7612 6.3645 6.3645 6.8822 6.8822 7.9423 7.9423 8.7774 8.7774 9.9046 9.9046 10.3544 10.3544 k = 0.6213 0.1156-1.0865 ( 4002 PWs) bands (ev): -9.2709 -9.2709 -9.1702 -9.1702 1.0128 1.0128 1.1558 1.1558 2.0096 2.0096 2.4795 2.4795 3.3666 3.3666 3.5273 3.5273 5.7706 5.7706 6.3451 6.3451 6.8888 6.8888 7.9558 7.9558 8.7649 8.7649 9.8089 9.8089 10.2853 10.2853 k = 0.6181 0.1150-1.0565 ( 4005 PWs) bands (ev): -9.2901 -9.2901 -9.1855 -9.1855 1.0696 1.0696 1.2099 1.2099 1.9980 1.9980 2.4736 2.4736 3.3859 3.3859 3.5411 3.5411 5.7787 5.7787 6.3285 6.3285 6.8961 6.8961 7.9705 7.9705 8.7507 8.7507 9.7156 9.7156 10.2159 10.2159 k = 0.6149 0.1144-1.0264 ( 4003 PWs) bands (ev): -9.3099 -9.3099 -9.2015 -9.2015 1.1283 1.1283 1.2651 1.2651 1.9892 1.9892 2.4663 2.4663 3.4062 3.4062 3.5557 3.5557 5.7854 5.7854 6.3148 6.3148 6.9041 6.9041 7.9864 7.9864 8.7349 8.7349 9.6249 9.6249 10.1465 10.1465 k = 0.6117 0.1138-0.9964 ( 4002 PWs) bands (ev): -9.3303 -9.3303 -9.2182 -9.2182 1.1880 1.1880 1.3210 1.3210 1.9842 1.9842 2.4577 2.4577 3.4274 3.4274 3.5710 3.5710 5.7906 5.7906 6.3039 6.3039 6.9133 6.9133 8.0036 8.0036 8.7173 8.7173 9.5372 9.5372 10.0774 10.0774 k = 0.6085 0.1132-0.9664 ( 4012 PWs) bands (ev): -9.3512 -9.3512 -9.2355 -9.2355 1.2469 1.2469 1.3773 1.3773 1.9845 1.9845 2.4479 2.4479 3.4495 3.4495 3.5870 3.5870 5.7943 5.7943 6.2957 6.2957 6.9239 6.9239 8.0219 8.0219 8.6980 8.6980 9.4529 9.4529 10.0090 10.0090 k = 0.6053 0.1127-0.9363 ( 4012 PWs) bands (ev): -9.3725 -9.3725 -9.2533 -9.2533 1.3025 1.3025 1.4344 1.4344 1.9918 1.9918 2.4371 2.4371 3.4724 3.4724 3.6036 3.6036 5.7966 5.7966 6.2897 6.2897 6.9361 6.9361 8.0416 8.0416 8.6769 8.6769 9.3722 9.3722 9.9415 9.9415 k = 0.6021 0.1121-0.9063 ( 4012 PWs) bands (ev): -9.3941 -9.3941 -9.2716 -9.2716 1.3511 1.3511 1.4937 1.4937 2.0078 2.0078 2.4258 2.4258 3.4961 3.4961 3.6208 3.6208 5.7979 5.7979 6.2855 6.2855 6.9504 6.9504 8.0624 8.0624 8.6540 8.6540 9.2953 9.2953 9.8753 9.8753 k = 0.5989 0.1115-0.8762 ( 4015 PWs) bands (ev): -9.4160 -9.4160 -9.2902 -9.2902 1.3893 1.3893 1.5563 1.5563 2.0338 2.0338 2.4146 2.4146 3.5205 3.5205 3.6386 3.6386 5.7985 5.7985 6.2825 6.2825 6.9668 6.9668 8.0845 8.0845 8.6295 8.6295 9.2225 9.2225 9.8104 9.8104 k = 0.5957 0.1109-0.8462 ( 4011 PWs) bands (ev): -9.4380 -9.4380 -9.3091 -9.3091 1.4155 1.4155 1.6222 1.6222 2.0702 2.0702 2.4044 2.4044 3.5455 3.5455 3.6568 3.6568 5.7986 5.7986 6.2801 6.2801 6.9858 6.9858 8.1078 8.1078 8.6034 8.6034 9.1539 9.1539 9.7471 9.7471 k = 0.5926 0.1103-0.8162 ( 4015 PWs) bands (ev): -9.4600 -9.4600 -9.3282 -9.3282 1.4304 1.4304 1.6901 1.6901 2.1161 2.1161 2.3967 2.3967 3.5710 3.5710 3.6756 3.6756 5.7986 5.7986 6.2777 6.2777 7.0074 7.0074 8.1321 8.1321 8.5759 8.5759 9.0897 9.0897 9.6855 9.6855 k = 0.5894 0.1097-0.7861 ( 4021 PWs) bands (ev): -9.4821 -9.4821 -9.3474 -9.3474 1.4356 1.4356 1.7575 1.7575 2.1693 2.1693 2.3943 2.3943 3.5969 3.5969 3.6947 3.6947 5.7988 5.7988 6.2747 6.2747 7.0318 7.0318 8.1574 8.1574 8.5471 8.5471 9.0300 9.0300 9.6257 9.6257 k = 0.5862 0.1091-0.7561 ( 4020 PWs) bands (ev): -9.5040 -9.5040 -9.3667 -9.3667 1.4333 1.4333 1.8210 1.8210 2.2267 2.2267 2.4012 2.4012 3.6232 3.6232 3.7142 3.7142 5.7995 5.7995 6.2709 6.2709 7.0589 7.0589 8.1835 8.1835 8.5174 8.5174 8.9749 8.9749 9.5679 9.5679 k = 0.5830 0.1085-0.7260 ( 4016 PWs) bands (ev): -9.5258 -9.5258 -9.3860 -9.3860 1.4252 1.4252 1.8766 1.8766 2.2840 2.2840 2.4237 2.4237 3.6497 3.6497 3.7339 3.7339 5.8008 5.8008 6.2659 6.2659 7.0888 7.0888 8.2102 8.2102 8.4871 8.4871 8.9244 8.9244 9.5120 9.5120 k = 0.5798 0.1079-0.6960 ( 4012 PWs) bands (ev): -9.5474 -9.5474 -9.4052 -9.4052 1.4130 1.4130 1.9198 1.9198 2.3389 2.3389 2.4669 2.4669 3.6765 3.6765 3.7540 3.7540 5.8027 5.8027 6.2594 6.2594 7.1214 7.1214 8.2373 8.2373 8.4565 8.4565 8.8785 8.8785 9.4580 9.4580 k = 0.5766 0.1073-0.6660 ( 4015 PWs) bands (ev): -9.5687 -9.5687 -9.4243 -9.4243 1.3977 1.3977 1.9475 1.9475 2.3954 2.3954 2.5287 2.5287 3.7033 3.7033 3.7742 3.7742 5.8054 5.8054 6.2514 6.2514 7.1565 7.1565 8.2641 8.2641 8.4263 8.4263 8.8371 8.8371 9.4061 9.4061 k = 0.5734 0.1067-0.6359 ( 4011 PWs) bands (ev): -9.5896 -9.5896 -9.4431 -9.4431 1.3803 1.3803 1.9595 1.9595 2.4593 2.4593 2.6019 2.6019 3.7301 3.7301 3.7947 3.7947 5.8088 5.8088 6.2419 6.2419 7.1939 7.1939 8.2896 8.2896 8.3978 8.3978 8.8002 8.8002 9.3562 9.3562 k = 0.5702 0.1061-0.6059 ( 4025 PWs) bands (ev): -9.6100 -9.6100 -9.4616 -9.4616 1.3614 1.3614 1.9586 1.9586 2.5322 2.5322 2.6815 2.6815 3.7567 3.7567 3.8152 3.8152 5.8129 5.8129 6.2308 6.2308 7.2335 7.2335 8.3092 8.3092 8.3755 8.3755 8.7676 8.7676 9.3083 9.3083 k = 0.5670 0.1055-0.5758 ( 4019 PWs) bands (ev): -9.6300 -9.6300 -9.4798 -9.4798 1.3414 1.3414 1.9484 1.9484 2.6126 2.6126 2.7645 2.7645 3.7832 3.7832 3.8359 3.8359 5.8175 5.8175 6.2184 6.2184 7.2748 7.2748 8.3086 8.3086 8.3737 8.3737 8.7391 8.7391 9.2624 9.2624 k = 0.5638 0.1049-0.5458 ( 4017 PWs) bands (ev): -9.6495 -9.6495 -9.4975 -9.4975 1.3209 1.3209 1.9320 1.9320 2.6982 2.6982 2.8493 2.8493 3.8093 3.8093 3.8567 3.8567 5.8227 5.8227 6.2047 6.2047 7.3178 7.3178 8.2881 8.2881 8.3923 8.3923 8.7145 8.7145 9.2185 9.2185 k = 0.5606 0.1043-0.5158 ( 4016 PWs) bands (ev): -9.6683 -9.6683 -9.5148 -9.5148 1.3000 1.3000 1.9115 1.9115 2.7873 2.7873 2.9348 2.9348 3.8351 3.8351 3.8775 3.8775 5.8281 5.8281 6.1900 6.1900 7.3620 7.3620 8.2625 8.2625 8.4163 8.4163 8.6933 8.6933 9.1766 9.1766 k = 0.5574 0.1037-0.4857 ( 4015 PWs) bands (ev): -9.6865 -9.6865 -9.5315 -9.5315 1.2792 1.2792 1.8884 1.8884 2.8785 2.8785 3.0202 3.0202 3.8603 3.8603 3.8985 3.8985 5.8337 5.8337 6.1743 6.1743 7.4074 7.4074 8.2365 8.2365 8.4410 8.4410 8.6751 8.6751 9.1367 9.1367 k = 0.5543 0.1032-0.4557 ( 4011 PWs) bands (ev): -9.7039 -9.7039 -9.5476 -9.5476 1.2586 1.2586 1.8637 1.8637 2.9705 2.9705 3.1047 3.1047 3.8850 3.8850 3.9195 3.9195 5.8392 5.8392 6.1579 6.1579 7.4535 7.4535 8.2115 8.2115 8.4651 8.4651 8.6596 8.6596 9.0986 9.0986 k = 0.5511 0.1026-0.4257 ( 4028 PWs) bands (ev): -9.7207 -9.7207 -9.5631 -9.5631 1.2383 1.2383 1.8383 1.8383 3.0624 3.0624 3.1878 3.1878 3.9092 3.9092 3.9407 3.9407 5.8446 5.8446 6.1410 6.1410 7.5003 7.5003 8.1878 8.1878 8.4879 8.4879 8.6461 8.6461 9.0625 9.0625 k = 0.5479 0.1020-0.3956 ( 4026 PWs) bands (ev): -9.7366 -9.7366 -9.5779 -9.5779 1.2186 1.2186 1.8127 1.8127 3.1534 3.1534 3.2687 3.2687 3.9327 3.9327 3.9620 3.9620 5.8497 5.8497 6.1238 6.1238 7.5473 7.5473 8.1658 8.1658 8.5090 8.5090 8.6345 8.6345 9.0283 9.0283 k = 0.5447 0.1014-0.3656 ( 4024 PWs) bands (ev): -9.7517 -9.7517 -9.5920 -9.5920 1.1996 1.1996 1.7874 1.7874 3.2427 3.2427 3.3469 3.3469 3.9559 3.9559 3.9834 3.9834 5.8543 5.8543 6.1064 6.1064 7.5943 7.5943 8.1456 8.1456 8.5273 8.5273 8.6247 8.6247 8.9960 8.9960 k = 0.5415 0.1008-0.3355 ( 4026 PWs) bands (ev): -9.7659 -9.7659 -9.6053 -9.6053 1.1814 1.1814 1.7627 1.7627 3.3294 3.3294 3.4217 3.4217 3.9787 3.9787 4.0049 4.0049 5.8583 5.8583 6.0891 6.0891 7.6410 7.6410 8.1274 8.1274 8.5411 8.5411 8.6180 8.6180 8.9655 8.9655 k = 0.5383 0.1002-0.3055 ( 4024 PWs) bands (ev): -9.7792 -9.7792 -9.6177 -9.6177 1.1641 1.1641 1.7389 1.7389 3.4127 3.4127 3.4925 3.4925 4.0013 4.0013 4.0265 4.0265 5.8617 5.8617 6.0721 6.0721 7.6871 7.6871 8.1111 8.1111 8.5468 8.5468 8.6175 8.6175 8.9369 8.9369 k = 0.5351 0.0996-0.2755 ( 4025 PWs) bands (ev): -9.7915 -9.7915 -9.6293 -9.6293 1.1479 1.1479 1.7162 1.7162 3.4917 3.4917 3.5587 3.5587 4.0240 4.0240 4.0483 4.0483 5.8642 5.8642 6.0555 6.0555 7.7323 7.7323 8.0969 8.0969 8.5426 8.5426 8.6251 8.6251 8.9103 8.9103 k = 0.5319 0.0990-0.2454 ( 4029 PWs) bands (ev): -9.8029 -9.8029 -9.6400 -9.6400 1.1327 1.1327 1.6949 1.6949 3.5653 3.5653 3.6196 3.6196 4.0470 4.0470 4.0704 4.0704 5.8660 5.8660 6.0394 6.0394 7.7761 7.7761 8.0846 8.0846 8.5308 8.5308 8.6381 8.6381 8.8856 8.8856 k = 0.5287 0.0984-0.2154 ( 4030 PWs) bands (ev): -9.8133 -9.8133 -9.6498 -9.6498 1.1188 1.1188 1.6751 1.6751 3.6324 3.6324 3.6749 3.6749 4.0702 4.0702 4.0929 4.0929 5.8671 5.8671 6.0241 6.0241 7.8180 7.8180 8.0742 8.0742 8.5146 8.5146 8.6537 8.6537 8.8629 8.8629 k = 0.5255 0.0978-0.1853 ( 4033 PWs) bands (ev): -9.8227 -9.8227 -9.6586 -9.6586 1.1062 1.1062 1.6571 1.6571 3.6919 3.6919 3.7244 3.7244 4.0935 4.0935 4.1160 4.1160 5.8674 5.8674 6.0096 6.0096 7.8576 7.8576 8.0658 8.0658 8.4963 8.4963 8.6701 8.6701 8.8425 8.8425 k = 0.5223 0.0972-0.1553 ( 4028 PWs) bands (ev): -9.8310 -9.8310 -9.6665 -9.6665 1.0949 1.0949 1.6408 1.6408 3.7425 3.7425 3.7684 3.7684 4.1164 4.1164 4.1397 4.1397 5.8672 5.8672 5.9962 5.9962 7.8943 7.8943 8.0591 8.0591 8.4769 8.4769 8.6864 8.6864 8.8243 8.8243 k = 0.5191 0.0966-0.1253 ( 4026 PWs) bands (ev): -9.8382 -9.8382 -9.6733 -9.6733 1.0850 1.0850 1.6266 1.6266 3.7834 3.7834 3.8074 3.8074 4.1382 4.1382 4.1639 4.1639 5.8666 5.8666 5.9840 5.9840 7.9273 7.9273 8.0542 8.0542 8.4577 8.4577 8.7020 8.7020 8.8087 8.8087 k = 0.5160 0.0960-0.0952 ( 4030 PWs) bands (ev): -9.8443 -9.8443 -9.6791 -9.6791 1.0765 1.0765 1.6143 1.6143 3.8149 3.8149 3.8410 3.8410 4.1583 4.1583 4.1878 4.1878 5.8657 5.8657 5.9732 5.9732 7.9559 7.9559 8.0512 8.0512 8.4395 8.4395 8.7159 8.7159 8.7960 8.7960 k = 0.5128 0.0954-0.0652 ( 4032 PWs) bands (ev): -9.8494 -9.8494 -9.6839 -9.6839 1.0695 1.0695 1.6042 1.6042 3.8387 3.8387 3.8685 3.8685 4.1759 4.1759 4.2100 4.2100 5.8647 5.8647 5.9639 5.9639 7.9792 7.9792 8.0501 8.0501 8.4232 8.4232 8.7272 8.7272 8.7868 8.7868 k = 0.5096 0.0948-0.0352 ( 4030 PWs) bands (ev): -9.8533 -9.8533 -9.6877 -9.6877 1.0641 1.0641 1.5963 1.5963 3.8561 3.8561 3.8894 3.8894 4.1905 4.1905 4.2292 4.2292 5.8638 5.8638 5.9564 5.9564 7.9962 7.9962 8.0511 8.0511 8.4096 8.4096 8.7348 8.7348 8.7816 8.7816 k = 0.5064 0.0942-0.0051 ( 4022 PWs) bands (ev): -9.8562 -9.8562 -9.6903 -9.6903 1.0601 1.0601 1.5906 1.5906 3.8680 3.8680 3.9040 3.9040 4.2015 4.2015 4.2441 4.2441 5.8630 5.8630 5.9509 5.9509 8.0069 8.0069 8.0539 8.0539 8.3994 8.3994 8.7383 8.7383 8.7802 8.7802 k = 0.5032 0.0936 0.0249 ( 4018 PWs) bands (ev): -9.8578 -9.8578 -9.6920 -9.6920 1.0578 1.0578 1.5871 1.5871 3.8749 3.8749 3.9126 3.9126 4.2083 4.2083 4.2534 4.2534 5.8626 5.8626 5.9474 5.9474 8.0122 8.0122 8.0569 8.0569 8.3930 8.3930 8.7391 8.7391 8.7808 8.7808 k = 0.5000 0.0931 0.0550 ( 4018 PWs) bands (ev): -9.8584 -9.8584 -9.6925 -9.6925 1.0570 1.0570 1.5860 1.5860 3.8772 3.8772 3.9154 3.9154 4.2106 4.2106 4.2566 4.2566 5.8624 5.8624 5.9463 5.9463 8.0137 8.0137 8.0582 8.0582 8.3909 8.3909 8.7392 8.7392 8.7813 8.7813 k = 0.5000-1.2968-0.7660 ( 3986 PWs) bands (ev): -9.1172 -9.1172 -9.0619 -9.0619 0.5993 0.5993 0.7080 0.7080 2.1877 2.1877 2.4773 2.4773 3.2907 3.2907 3.3589 3.3589 5.7600 5.7600 6.5587 6.5587 6.7185 6.7185 7.8549 7.8549 8.9047 8.9047 10.6940 10.6940 10.9839 10.9839 k = 0.5271-1.2890-0.7614 ( 3985 PWs) bands (ev): -9.1172 -9.1172 -9.0619 -9.0619 0.5993 0.5993 0.7082 0.7082 2.1874 2.1874 2.4773 2.4773 3.2893 3.2893 3.3603 3.3603 5.7587 5.7587 6.5606 6.5606 6.7187 6.7187 7.8549 7.8549 8.9040 8.9040 10.6941 10.6941 10.9841 10.9841 k = 0.5543-1.2813-0.7568 ( 3987 PWs) bands (ev): -9.1173 -9.1173 -9.0619 -9.0619 0.5996 0.5996 0.7086 0.7086 2.1864 2.1864 2.4775 2.4775 3.2855 3.2855 3.3643 3.3643 5.7548 5.7548 6.5659 6.5659 6.7192 6.7192 7.8550 7.8550 8.9018 8.9018 10.6945 10.6945 10.9846 10.9846 k = 0.5814-1.2735-0.7522 ( 3997 PWs) bands (ev): -9.1175 -9.1175 -9.0618 -9.0618 0.6000 0.6000 0.7092 0.7092 2.1847 2.1847 2.4777 2.4777 3.2801 3.2801 3.3701 3.3701 5.7485 5.7485 6.5746 6.5746 6.7202 6.7202 7.8552 7.8552 8.8983 8.8983 10.6954 10.6954 10.9851 10.9851 k = 0.6085-1.2658-0.7477 ( 3996 PWs) bands (ev): -9.1177 -9.1177 -9.0617 -9.0617 0.6006 0.6006 0.7101 0.7101 2.1825 2.1825 2.4779 2.4779 3.2736 3.2736 3.3770 3.3770 5.7403 5.7403 6.5860 6.5860 6.7215 6.7215 7.8555 7.8555 8.8936 8.8936 10.6971 10.6971 10.9856 10.9856 k = 0.6356-1.2580-0.7431 ( 3998 PWs) bands (ev): -9.1179 -9.1179 -9.0615 -9.0615 0.6013 0.6013 0.7112 0.7112 2.1798 2.1798 2.4783 2.4783 3.2666 3.2666 3.3846 3.3846 5.7303 5.7303 6.5998 6.5998 6.7233 6.7233 7.8558 7.8558 8.8877 8.8877 10.6998 10.6998 10.9858 10.9858 k = 0.6628-1.2503-0.7385 ( 3998 PWs) bands (ev): -9.1182 -9.1182 -9.0614 -9.0614 0.6022 0.6022 0.7124 0.7124 2.1766 2.1766 2.4787 2.4787 3.2595 3.2595 3.3923 3.3923 5.7192 5.7192 6.6151 6.6151 6.7256 6.7256 7.8562 7.8562 8.8810 8.8810 10.7038 10.7038 10.9857 10.9857 k = 0.6899-1.2425-0.7339 ( 3995 PWs) bands (ev): -9.1186 -9.1186 -9.0612 -9.0612 0.6032 0.6032 0.7138 0.7138 2.1730 2.1730 2.4791 2.4791 3.2525 3.2525 3.4001 3.4001 5.7073 5.7073 6.6314 6.6314 6.7286 6.7286 7.8566 7.8566 8.8736 8.8736 10.7093 10.7093 10.9853 10.9853 k = 0.7170-1.2347-0.7293 ( 3993 PWs) bands (ev): -9.1190 -9.1190 -9.0611 -9.0611 0.6045 0.6045 0.7152 0.7152 2.1692 2.1692 2.4797 2.4797 3.2458 3.2458 3.4076 3.4076 5.6950 5.6950 6.6476 6.6476 6.7325 6.7325 7.8571 7.8571 8.8658 8.8658 10.7164 10.7164 10.9845 10.9845 k = 0.7442-1.2270-0.7248 ( 3993 PWs) bands (ev): -9.1194 -9.1194 -9.0609 -9.0609 0.6058 0.6058 0.7166 0.7166 2.1652 2.1652 2.4802 2.4802 3.2394 3.2394 3.4149 3.4149 5.6828 5.6828 6.6629 6.6629 6.7376 6.7376 7.8576 7.8576 8.8578 8.8578 10.7251 10.7251 10.9834 10.9834 k = 0.7713-1.2192-0.7202 ( 3986 PWs) bands (ev): -9.1198 -9.1198 -9.0608 -9.0608 0.6073 0.6073 0.7179 0.7179 2.1611 2.1611 2.4808 2.4808 3.2335 3.2335 3.4217 3.4217 5.6710 5.6710 6.6764 6.6764 6.7443 6.7443 7.8581 7.8581 8.8498 8.8498 10.7351 10.7351 10.9820 10.9820 k = 0.7984-1.2115-0.7156 ( 3984 PWs) bands (ev): -9.1202 -9.1202 -9.0606 -9.0606 0.6090 0.6090 0.7192 0.7192 2.1570 2.1570 2.4815 2.4815 3.2281 3.2281 3.4279 3.4279 5.6599 5.6599 6.6873 6.6873 6.7529 6.7529 7.8586 7.8586 8.8421 8.8421 10.7460 10.7460 10.9801 10.9801 k = 0.8255-1.2037-0.7110 ( 3985 PWs) bands (ev): -9.1207 -9.1207 -9.0605 -9.0605 0.6107 0.6107 0.7203 0.7203 2.1531 2.1531 2.4821 2.4821 3.2234 3.2234 3.4336 3.4336 5.6498 5.6498 6.6953 6.6953 6.7628 6.7628 7.8592 7.8592 8.8349 8.8349 10.7568 10.7568 10.9777 10.9777 Writing output data file ZrBr.save init_run : 0.28s CPU 0.70s WALL ( 1 calls) electrons : 371.66s CPU 375.16s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.17s WALL ( 1 calls) potinit : 0.04s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 371.65s CPU 375.16s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.01s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 330 calls) cegterg : 331.98s CPU 333.82s WALL ( 699 calls) Called by sum_band: Called by *egterg: h_psi : 319.12s CPU 320.89s WALL ( 11267 calls) s_psi : 0.86s CPU 0.89s WALL ( 11267 calls) g_psi : 0.18s CPU 0.19s WALL ( 10238 calls) cdiaghg : 35.93s CPU 36.36s WALL ( 10568 calls) cegterg:over : 3.22s CPU 3.28s WALL ( 10238 calls) cegterg:upda : 3.20s CPU 3.07s WALL ( 10238 calls) cegterg:last : 1.64s CPU 1.63s WALL ( 1757 calls) cdiaghg:chol : 2.27s CPU 2.04s WALL ( 10568 calls) cdiaghg:inve : 0.82s CPU 0.81s WALL ( 10568 calls) cdiaghg:para : 2.19s CPU 2.22s WALL ( 21136 calls) Called by h_psi: h_psi:vloc : 315.68s CPU 317.34s WALL ( 11267 calls) h_psi:vnl : 3.27s CPU 3.41s WALL ( 11267 calls) add_vuspsi : 1.38s CPU 1.47s WALL ( 11267 calls) General routines calbec : 1.85s CPU 1.92s WALL ( 11267 calls) fft : 0.01s CPU 0.02s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 298.88s CPU 300.21s WALL ( 655144 calls) interpolate : 0.01s CPU 0.01s WALL ( 4 calls) davcio : 0.12s CPU 0.14s WALL ( 660 calls) Parallel routines fft_scatter : 46.12s CPU 46.06s WALL ( 655167 calls) PWSCF : 6m21.49s CPU 6m58.22s WALL This run was terminated on: 16:24:45 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=