Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:22:45 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: ./NiI2.save/ file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per 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 47 34 10 981 584 95 Max 48 35 11 985 597 97 Sum 1717 1225 369 35377 21237 3459 bravais-lattice index = 14 lattice parameter (alat) = 13.0763 a.u. unit-cell volume = 579.3758 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 236.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.076287 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.841823 celldm(5)= 0.841823 celldm(6)= 0.841823 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.841823 0.539754 0.000000 ) a(3) = ( 0.841823 0.246700 0.480077 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.559640 -0.952055 ) b(2) = ( 0.000000 1.852695 -0.952055 ) b(3) = ( 0.000000 0.000000 2.082999 ) PseudoPot. # 1 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ni 10.00 58.69340 Ni( 1.00) I 7.00 126.90450 I( 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= 316 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 2) = ( 0.0104167 -0.0162463 -0.0099172), wk = 0.0031646 k( 3) = ( 0.0208333 -0.0324925 -0.0198345), wk = 0.0031646 k( 4) = ( 0.0312500 -0.0487388 -0.0297517), wk = 0.0031646 k( 5) = ( 0.0416667 -0.0649850 -0.0396689), wk = 0.0031646 k( 6) = ( 0.0520833 -0.0812313 -0.0495862), wk = 0.0031646 k( 7) = ( 0.0625000 -0.0974775 -0.0595034), wk = 0.0031646 k( 8) = ( 0.0729167 -0.1137238 -0.0694207), wk = 0.0031646 k( 9) = ( 0.0833333 -0.1299700 -0.0793379), wk = 0.0031646 k( 10) = ( 0.0937500 -0.1462163 -0.0892551), wk = 0.0031646 k( 11) = ( 0.1041667 -0.1624625 -0.0991724), wk = 0.0031646 k( 12) = ( 0.1145833 -0.1787088 -0.1090896), wk = 0.0031646 k( 13) = ( 0.1250000 -0.1949550 -0.1190068), wk = 0.0031646 k( 14) = ( 0.1354167 -0.2112013 -0.1289241), wk = 0.0031646 k( 15) = ( 0.1458333 -0.2274475 -0.1388413), wk = 0.0031646 k( 16) = ( 0.1562500 -0.2436938 -0.1487585), wk = 0.0031646 k( 17) = ( 0.1666667 -0.2599401 -0.1586758), wk = 0.0031646 k( 18) = ( 0.1770833 -0.2761863 -0.1685930), wk = 0.0031646 k( 19) = ( 0.1875000 -0.2924326 -0.1785103), wk = 0.0031646 k( 20) = ( 0.1979167 -0.3086788 -0.1884275), wk = 0.0031646 k( 21) = ( 0.2083333 -0.3249251 -0.1983447), wk = 0.0031646 k( 22) = ( 0.2187500 -0.3411713 -0.2082620), wk = 0.0031646 k( 23) = ( 0.2291667 -0.3574176 -0.2181792), wk = 0.0031646 k( 24) = ( 0.2395833 -0.3736638 -0.2280964), wk = 0.0031646 k( 25) = ( 0.2500000 -0.3899101 -0.2380137), wk = 0.0031646 k( 26) = ( 0.2604167 -0.4061563 -0.2479309), wk = 0.0031646 k( 27) = ( 0.2708333 -0.4224026 -0.2578481), wk = 0.0031646 k( 28) = ( 0.2812500 -0.4386488 -0.2677654), wk = 0.0031646 k( 29) = ( 0.2916667 -0.4548951 -0.2776826), wk = 0.0031646 k( 30) = ( 0.3020833 -0.4711413 -0.2875999), wk = 0.0031646 k( 31) = ( 0.3125000 -0.4873876 -0.2975171), wk = 0.0031646 k( 32) = ( 0.3229167 -0.5036339 -0.3074343), wk = 0.0031646 k( 33) = ( 0.3333333 -0.5198801 -0.3173516), wk = 0.0031646 k( 34) = ( 0.3437500 -0.5361264 -0.3272688), wk = 0.0031646 k( 35) = ( 0.3541667 -0.5523726 -0.3371860), wk = 0.0031646 k( 36) = ( 0.3645833 -0.5686189 -0.3471033), wk = 0.0031646 k( 37) = ( 0.3750000 -0.5848651 -0.3570205), wk = 0.0031646 k( 38) = ( 0.3854167 -0.6011114 -0.3669378), wk = 0.0031646 k( 39) = ( 0.3958333 -0.6173576 -0.3768550), wk = 0.0031646 k( 40) = ( 0.4062500 -0.6336039 -0.3867722), wk = 0.0031646 k( 41) = ( 0.4166667 -0.6498501 -0.3966895), wk = 0.0031646 k( 42) = ( 0.4270833 -0.6660964 -0.4066067), wk = 0.0031646 k( 43) = ( 0.4375000 -0.6823426 -0.4165239), wk = 0.0031646 k( 44) = ( 0.4479167 -0.6985889 -0.4264412), wk = 0.0031646 k( 45) = ( 0.4583333 -0.7148351 -0.4363584), wk = 0.0031646 k( 46) = ( 0.4687500 -0.7310814 -0.4462756), wk = 0.0031646 k( 47) = ( 0.4791667 -0.7473277 -0.4561929), wk = 0.0031646 k( 48) = ( 0.4895833 -0.7635739 -0.4661101), wk = 0.0031646 k( 49) = ( 0.5000000 -0.7798202 -0.4760274), wk = 0.0031646 k( 50) = ( 0.5000000 -0.7798202 -0.4760274), wk = 0.0031646 k( 51) = ( 0.5000000 -0.7686852 -0.4942684), wk = 0.0031646 k( 52) = ( 0.5000000 -0.7575503 -0.5125094), wk = 0.0031646 k( 53) = ( 0.5000000 -0.7464154 -0.5307505), wk = 0.0031646 k( 54) = ( 0.5000000 -0.7352805 -0.5489915), wk = 0.0031646 k( 55) = ( 0.5000000 -0.7241456 -0.5672326), wk = 0.0031646 k( 56) = ( 0.5000000 -0.7130106 -0.5854736), wk = 0.0031646 k( 57) = ( 0.5000000 -0.7018757 -0.6037147), wk = 0.0031646 k( 58) = ( 0.5000000 -0.6907408 -0.6219557), wk = 0.0031646 k( 59) = ( 0.5000000 -0.6796059 -0.6401967), wk = 0.0031646 k( 60) = ( 0.5000000 -0.6684710 -0.6584378), wk = 0.0031646 k( 61) = ( 0.5000000 -0.6573360 -0.6766788), wk = 0.0031646 k( 62) = ( 0.5000000 -0.6462011 -0.6949199), wk = 0.0031646 k( 63) = ( 0.5000000 -0.6350662 -0.7131609), wk = 0.0031646 k( 64) = ( 0.5000000 -0.6239313 -0.7314019), wk = 0.0031646 k( 65) = ( 0.5000000 -0.6127964 -0.7496430), wk = 0.0031646 k( 66) = ( 0.5000000 -0.6016614 -0.7678840), wk = 0.0031646 k( 67) = ( 0.5000000 -0.5905265 -0.7861251), wk = 0.0031646 k( 68) = ( 0.5000000 -0.5793916 -0.8043661), wk = 0.0031646 k( 69) = ( 0.5000000 -0.5682567 -0.8226072), wk = 0.0031646 k( 70) = ( 0.5000000 -0.5571218 -0.8408482), wk = 0.0031646 k( 71) = ( 0.5000000 -0.5459869 -0.8590892), wk = 0.0031646 k( 72) = ( 0.5000000 -0.5348519 -0.8773303), wk = 0.0031646 k( 73) = ( 0.5000000 -0.5237170 -0.8955713), wk = 0.0031646 k( 74) = ( 0.5000000 -0.5125821 -0.9138124), wk = 0.0031646 k( 75) = ( 0.5000000 -0.5014472 -0.9320534), wk = 0.0031646 k( 76) = ( 0.5000000 -0.4903122 -0.9502945), wk = 0.0031646 k( 77) = ( 0.5000000 -0.4791773 -0.9685355), wk = 0.0031646 k( 78) = ( 0.5000000 -0.4680424 -0.9867765), wk = 0.0031646 k( 79) = ( 0.5000000 -0.4569075 -1.0050176), wk = 0.0031646 k( 80) = ( 0.5000000 -0.4457726 -1.0232586), wk = 0.0031646 k( 81) = ( 0.5000000 -0.4346377 -1.0414997), wk = 0.0031646 k( 82) = ( 0.8136863 -0.3427105 -0.8626098), wk = 0.0031646 k( 83) = ( 0.8075355 -0.3331176 -0.8439420), wk = 0.0031646 k( 84) = ( 0.8013848 -0.3235247 -0.8252743), wk = 0.0031646 k( 85) = ( 0.7952341 -0.3139318 -0.8066066), wk = 0.0031646 k( 86) = ( 0.7890834 -0.3043389 -0.7879388), wk = 0.0031646 k( 87) = ( 0.7829327 -0.2947460 -0.7692711), wk = 0.0031646 k( 88) = ( 0.7767820 -0.2851531 -0.7506034), wk = 0.0031646 k( 89) = ( 0.7706313 -0.2755602 -0.7319356), wk = 0.0031646 k( 90) = ( 0.7644806 -0.2659673 -0.7132678), wk = 0.0031646 k( 91) = ( 0.7583298 -0.2563744 -0.6946001), wk = 0.0031646 k( 92) = ( 0.7521791 -0.2467815 -0.6759324), wk = 0.0031646 k( 93) = ( 0.7460284 -0.2371886 -0.6572646), wk = 0.0031646 k( 94) = ( 0.7398777 -0.2275957 -0.6385969), wk = 0.0031646 k( 95) = ( 0.7337270 -0.2180028 -0.6199292), wk = 0.0031646 k( 96) = ( 0.7275763 -0.2084099 -0.6012614), wk = 0.0031646 k( 97) = ( 0.7214256 -0.1988171 -0.5825937), wk = 0.0031646 k( 98) = ( 0.7152749 -0.1892242 -0.5639260), wk = 0.0031646 k( 99) = ( 0.7091242 -0.1796313 -0.5452582), wk = 0.0031646 k( 100) = ( 0.7029735 -0.1700384 -0.5265905), wk = 0.0031646 k( 101) = ( 0.6968227 -0.1604455 -0.5079227), wk = 0.0031646 k( 102) = ( 0.6906720 -0.1508526 -0.4892550), wk = 0.0031646 k( 103) = ( 0.6845213 -0.1412597 -0.4705872), wk = 0.0031646 k( 104) = ( 0.6783706 -0.1316668 -0.4519195), wk = 0.0031646 k( 105) = ( 0.6722199 -0.1220739 -0.4332518), wk = 0.0031646 k( 106) = ( 0.6660692 -0.1124810 -0.4145840), wk = 0.0031646 k( 107) = ( 0.6599185 -0.1028881 -0.3959163), wk = 0.0031646 k( 108) = ( 0.6537678 -0.0932952 -0.3772485), wk = 0.0031646 k( 109) = ( 0.6476171 -0.0837023 -0.3585808), wk = 0.0031646 k( 110) = ( 0.6414663 -0.0741094 -0.3399131), wk = 0.0031646 k( 111) = ( 0.6353156 -0.0645165 -0.3212453), wk = 0.0031646 k( 112) = ( 0.6291649 -0.0549236 -0.3025776), wk = 0.0031646 k( 113) = ( 0.6230142 -0.0453307 -0.2839099), wk = 0.0031646 k( 114) = ( 0.6168635 -0.0357378 -0.2652421), wk = 0.0031646 k( 115) = ( 0.6107128 -0.0261449 -0.2465744), wk = 0.0031646 k( 116) = ( 0.6045621 -0.0165520 -0.2279066), wk = 0.0031646 k( 117) = ( 0.5984114 -0.0069591 -0.2092389), wk = 0.0031646 k( 118) = ( 0.5922607 0.0026338 -0.1905711), wk = 0.0031646 k( 119) = ( 0.5861099 0.0122267 -0.1719034), wk = 0.0031646 k( 120) = ( 0.5799592 0.0218196 -0.1532357), wk = 0.0031646 k( 121) = ( 0.5738085 0.0314125 -0.1345679), wk = 0.0031646 k( 122) = ( 0.5676578 0.0410054 -0.1159002), wk = 0.0031646 k( 123) = ( 0.5615071 0.0505983 -0.0972325), wk = 0.0031646 k( 124) = ( 0.5553564 0.0601912 -0.0785647), wk = 0.0031646 k( 125) = ( 0.5492057 0.0697840 -0.0598970), wk = 0.0031646 k( 126) = ( 0.5430550 0.0793769 -0.0412292), wk = 0.0031646 k( 127) = ( 0.5369043 0.0889699 -0.0225615), wk = 0.0031646 k( 128) = ( 0.5307536 0.0985627 -0.0038937), wk = 0.0031646 k( 129) = ( 0.5246028 0.1081556 0.0147740), wk = 0.0031646 k( 130) = ( 0.5184521 0.1177485 0.0334417), wk = 0.0031646 k( 131) = ( 0.5123014 0.1273414 0.0521095), wk = 0.0031646 k( 132) = ( 0.5061507 0.1369343 0.0707772), wk = 0.0031646 k( 133) = ( 0.5000000 0.1465272 0.0894449), wk = 0.0031646 k( 134) = ( 0.5000000 0.1465272 0.0894449), wk = 0.0031646 k( 135) = ( 0.4800000 0.1406661 0.0858671), wk = 0.0031646 k( 136) = ( 0.4600000 0.1348050 0.0822893), wk = 0.0031646 k( 137) = ( 0.4400000 0.1289440 0.0787115), wk = 0.0031646 k( 138) = ( 0.4200000 0.1230829 0.0751338), wk = 0.0031646 k( 139) = ( 0.4000000 0.1172218 0.0715560), wk = 0.0031646 k( 140) = ( 0.3800000 0.1113607 0.0679782), wk = 0.0031646 k( 141) = ( 0.3600000 0.1054996 0.0644004), wk = 0.0031646 k( 142) = ( 0.3400000 0.0996385 0.0608226), wk = 0.0031646 k( 143) = ( 0.3200000 0.0937774 0.0572448), wk = 0.0031646 k( 144) = ( 0.3000000 0.0879163 0.0536670), wk = 0.0031646 k( 145) = ( 0.2800000 0.0820552 0.0500892), wk = 0.0031646 k( 146) = ( 0.2600000 0.0761942 0.0465114), wk = 0.0031646 k( 147) = ( 0.2400000 0.0703331 0.0429336), wk = 0.0031646 k( 148) = ( 0.2200000 0.0644720 0.0393558), wk = 0.0031646 k( 149) = ( 0.2000000 0.0586109 0.0357780), wk = 0.0031646 k( 150) = ( 0.1800000 0.0527498 0.0322002), wk = 0.0031646 k( 151) = ( 0.1600000 0.0468887 0.0286224), wk = 0.0031646 k( 152) = ( 0.1400000 0.0410276 0.0250446), wk = 0.0031646 k( 153) = ( 0.1200000 0.0351665 0.0214668), wk = 0.0031646 k( 154) = ( 0.1000000 0.0293054 0.0178890), wk = 0.0031646 k( 155) = ( 0.0800000 0.0234444 0.0143112), wk = 0.0031646 k( 156) = ( 0.0600000 0.0175833 0.0107334), wk = 0.0031646 k( 157) = ( 0.0400000 0.0117222 0.0071556), wk = 0.0031646 k( 158) = ( 0.0200000 0.0058611 0.0035778), wk = 0.0031646 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 161) = ( 0.0061278 -0.0095572 -0.0185982), wk = 0.0031646 k( 162) = ( 0.0122556 -0.0191143 -0.0371964), wk = 0.0031646 k( 163) = ( 0.0183834 -0.0286715 -0.0557946), wk = 0.0031646 k( 164) = ( 0.0245112 -0.0382287 -0.0743928), wk = 0.0031646 k( 165) = ( 0.0306390 -0.0477858 -0.0929911), wk = 0.0031646 k( 166) = ( 0.0367668 -0.0573430 -0.1115893), wk = 0.0031646 k( 167) = ( 0.0428946 -0.0669002 -0.1301875), wk = 0.0031646 k( 168) = ( 0.0490224 -0.0764573 -0.1487857), wk = 0.0031646 k( 169) = ( 0.0551502 -0.0860145 -0.1673839), wk = 0.0031646 k( 170) = ( 0.0612780 -0.0955717 -0.1859821), wk = 0.0031646 k( 171) = ( 0.0674058 -0.1051288 -0.2045803), wk = 0.0031646 k( 172) = ( 0.0735336 -0.1146860 -0.2231785), wk = 0.0031646 k( 173) = ( 0.0796614 -0.1242432 -0.2417767), wk = 0.0031646 k( 174) = ( 0.0857892 -0.1338003 -0.2603749), wk = 0.0031646 k( 175) = ( 0.0919170 -0.1433575 -0.2789731), wk = 0.0031646 k( 176) = ( 0.0980448 -0.1529147 -0.2975713), wk = 0.0031646 k( 177) = ( 0.1041726 -0.1624718 -0.3161695), wk = 0.0031646 k( 178) = ( 0.1103004 -0.1720290 -0.3347677), wk = 0.0031646 k( 179) = ( 0.1164282 -0.1815862 -0.3533660), wk = 0.0031646 k( 180) = ( 0.1225560 -0.1911433 -0.3719642), wk = 0.0031646 k( 181) = ( 0.1286838 -0.2007005 -0.3905624), wk = 0.0031646 k( 182) = ( 0.1348116 -0.2102577 -0.4091606), wk = 0.0031646 k( 183) = ( 0.1409394 -0.2198148 -0.4277588), wk = 0.0031646 k( 184) = ( 0.1470672 -0.2293720 -0.4463570), wk = 0.0031646 k( 185) = ( 0.1531950 -0.2389291 -0.4649552), wk = 0.0031646 k( 186) = ( 0.1593228 -0.2484863 -0.4835534), wk = 0.0031646 k( 187) = ( 0.1654506 -0.2580435 -0.5021516), wk = 0.0031646 k( 188) = ( 0.1715784 -0.2676007 -0.5207498), wk = 0.0031646 k( 189) = ( 0.1777062 -0.2771578 -0.5393480), wk = 0.0031646 k( 190) = ( 0.1838340 -0.2867150 -0.5579462), wk = 0.0031646 k( 191) = ( 0.1899618 -0.2962721 -0.5765444), wk = 0.0031646 k( 192) = ( 0.1960896 -0.3058293 -0.5951427), wk = 0.0031646 k( 193) = ( 0.2022174 -0.3153865 -0.6137409), wk = 0.0031646 k( 194) = ( 0.2083453 -0.3249437 -0.6323391), wk = 0.0031646 k( 195) = ( 0.2144730 -0.3345008 -0.6509373), wk = 0.0031646 k( 196) = ( 0.2206008 -0.3440580 -0.6695355), wk = 0.0031646 k( 197) = ( 0.2267287 -0.3536151 -0.6881337), wk = 0.0031646 k( 198) = ( 0.2328564 -0.3631723 -0.7067319), wk = 0.0031646 k( 199) = ( 0.2389843 -0.3727295 -0.7253301), wk = 0.0031646 k( 200) = ( 0.2451120 -0.3822866 -0.7439283), wk = 0.0031646 k( 201) = ( 0.2512399 -0.3918438 -0.7625266), wk = 0.0031646 k( 202) = ( 0.2573677 -0.4014010 -0.7811248), wk = 0.0031646 k( 203) = ( 0.2634955 -0.4109581 -0.7997230), wk = 0.0031646 k( 204) = ( 0.2696233 -0.4205153 -0.8183212), wk = 0.0031646 k( 205) = ( 0.2757511 -0.4300725 -0.8369194), wk = 0.0031646 k( 206) = ( 0.2818789 -0.4396296 -0.8555176), wk = 0.0031646 k( 207) = ( 0.2880067 -0.4491868 -0.8741158), wk = 0.0031646 k( 208) = ( 0.2941345 -0.4587440 -0.8927140), wk = 0.0031646 k( 209) = ( 0.3002623 -0.4683011 -0.9113122), wk = 0.0031646 k( 210) = ( 0.3063901 -0.4778583 -0.9299104), wk = 0.0031646 k( 211) = ( 0.3125179 -0.4874155 -0.9485086), wk = 0.0031646 k( 212) = ( 0.3186457 -0.4969726 -0.9671068), wk = 0.0031646 k( 213) = ( 0.3247735 -0.5065298 -0.9857050), wk = 0.0031646 k( 214) = ( 0.3309013 -0.5160870 -1.0043032), wk = 0.0031646 k( 215) = ( 0.3370291 -0.5256441 -1.0229014), wk = 0.0031646 k( 216) = ( 0.3431569 -0.5352013 -1.0414997), wk = 0.0031646 k( 217) = ( 0.6568431 -0.3886741 -0.9520547), wk = 0.0031646 k( 218) = ( 0.6508107 -0.3680894 -0.9520547), wk = 0.0031646 k( 219) = ( 0.6447783 -0.3475047 -0.9520547), wk = 0.0031646 k( 220) = ( 0.6387458 -0.3269201 -0.9520547), wk = 0.0031646 k( 221) = ( 0.6327134 -0.3063354 -0.9520547), wk = 0.0031646 k( 222) = ( 0.6266810 -0.2857508 -0.9520547), wk = 0.0031646 k( 223) = ( 0.6206486 -0.2651661 -0.9520547), wk = 0.0031646 k( 224) = ( 0.6146161 -0.2445814 -0.9520547), wk = 0.0031646 k( 225) = ( 0.6085837 -0.2239967 -0.9520547), wk = 0.0031646 k( 226) = ( 0.6025513 -0.2034121 -0.9520547), wk = 0.0031646 k( 227) = ( 0.5965189 -0.1828274 -0.9520547), wk = 0.0031646 k( 228) = ( 0.5904864 -0.1622428 -0.9520547), wk = 0.0031646 k( 229) = ( 0.5844540 -0.1416581 -0.9520547), wk = 0.0031646 k( 230) = ( 0.5784216 -0.1210734 -0.9520547), wk = 0.0031646 k( 231) = ( 0.5723891 -0.1004887 -0.9520547), wk = 0.0031646 k( 232) = ( 0.5663567 -0.0799041 -0.9520547), wk = 0.0031646 k( 233) = ( 0.5603243 -0.0593194 -0.9520547), wk = 0.0031646 k( 234) = ( 0.5542919 -0.0387348 -0.9520547), wk = 0.0031646 k( 235) = ( 0.5482594 -0.0181501 -0.9520547), wk = 0.0031646 k( 236) = ( 0.5422270 0.0024346 -0.9520547), wk = 0.0031646 k( 237) = ( 0.5361946 0.0230192 -0.9520547), wk = 0.0031646 k( 238) = ( 0.5301621 0.0436039 -0.9520547), wk = 0.0031646 k( 239) = ( 0.5241297 0.0641886 -0.9520547), wk = 0.0031646 k( 240) = ( 0.5180973 0.0847732 -0.9520547), wk = 0.0031646 k( 241) = ( 0.5120649 0.1053579 -0.9520547), wk = 0.0031646 k( 242) = ( 0.5060324 0.1259426 -0.9520547), wk = 0.0031646 k( 243) = ( 0.5000000 0.1465272 -0.9520547), wk = 0.0031646 k( 244) = ( 0.5000000 0.1465272 -0.9520547), wk = 0.0031646 k( 245) = ( 0.5174270 0.1516343 -0.9421164), wk = 0.0031646 k( 246) = ( 0.5348540 0.1567414 -0.9321781), wk = 0.0031646 k( 247) = ( 0.5522810 0.1618484 -0.9222397), wk = 0.0031646 k( 248) = ( 0.5697081 0.1669555 -0.9123014), wk = 0.0031646 k( 249) = ( 0.5871351 0.1720625 -0.9023631), wk = 0.0031646 k( 250) = ( 0.6045621 0.1771696 -0.8924247), wk = 0.0031646 k( 251) = ( 0.6219891 0.1822767 -0.8824864), wk = 0.0031646 k( 252) = ( 0.6394161 0.1873837 -0.8725481), wk = 0.0031646 k( 253) = ( 0.6568431 0.1924908 -0.8626098), wk = 0.0031646 k( 254) = ( 0.6568431 0.1924908 -0.8626098), wk = 0.0031646 k( 255) = ( 0.6532785 0.1914462 -0.8409722), wk = 0.0031646 k( 256) = ( 0.6497139 0.1904015 -0.8193346), wk = 0.0031646 k( 257) = ( 0.6461493 0.1893569 -0.7976970), wk = 0.0031646 k( 258) = ( 0.6425847 0.1883123 -0.7760594), wk = 0.0031646 k( 259) = ( 0.6390200 0.1872677 -0.7544217), wk = 0.0031646 k( 260) = ( 0.6354554 0.1862230 -0.7327841), wk = 0.0031646 k( 261) = ( 0.6318908 0.1851784 -0.7111465), wk = 0.0031646 k( 262) = ( 0.6283262 0.1841338 -0.6895089), wk = 0.0031646 k( 263) = ( 0.6247616 0.1830892 -0.6678713), wk = 0.0031646 k( 264) = ( 0.6211970 0.1820445 -0.6462337), wk = 0.0031646 k( 265) = ( 0.6176323 0.1809999 -0.6245961), wk = 0.0031646 k( 266) = ( 0.6140677 0.1799553 -0.6029585), wk = 0.0031646 k( 267) = ( 0.6105031 0.1789107 -0.5813209), wk = 0.0031646 k( 268) = ( 0.6069385 0.1778660 -0.5596833), wk = 0.0031646 k( 269) = ( 0.6033739 0.1768214 -0.5380457), wk = 0.0031646 k( 270) = ( 0.5998093 0.1757768 -0.5164081), wk = 0.0031646 k( 271) = ( 0.5962446 0.1747321 -0.4947704), wk = 0.0031646 k( 272) = ( 0.5926800 0.1736875 -0.4731329), wk = 0.0031646 k( 273) = ( 0.5891154 0.1726429 -0.4514952), wk = 0.0031646 k( 274) = ( 0.5855508 0.1715983 -0.4298576), wk = 0.0031646 k( 275) = ( 0.5819862 0.1705536 -0.4082200), wk = 0.0031646 k( 276) = ( 0.5784216 0.1695090 -0.3865824), wk = 0.0031646 k( 277) = ( 0.5748570 0.1684644 -0.3649448), wk = 0.0031646 k( 278) = ( 0.5712923 0.1674198 -0.3433072), wk = 0.0031646 k( 279) = ( 0.5677277 0.1663751 -0.3216696), wk = 0.0031646 k( 280) = ( 0.5641631 0.1653305 -0.3000320), wk = 0.0031646 k( 281) = ( 0.5605985 0.1642859 -0.2783944), wk = 0.0031646 k( 282) = ( 0.5570339 0.1632413 -0.2567568), wk = 0.0031646 k( 283) = ( 0.5534693 0.1621966 -0.2351192), wk = 0.0031646 k( 284) = ( 0.5499046 0.1611520 -0.2134816), wk = 0.0031646 k( 285) = ( 0.5463400 0.1601074 -0.1918439), wk = 0.0031646 k( 286) = ( 0.5427754 0.1590627 -0.1702064), wk = 0.0031646 k( 287) = ( 0.5392108 0.1580181 -0.1485687), wk = 0.0031646 k( 288) = ( 0.5356462 0.1569735 -0.1269311), wk = 0.0031646 k( 289) = ( 0.5320816 0.1559289 -0.1052935), wk = 0.0031646 k( 290) = ( 0.5285169 0.1548842 -0.0836559), wk = 0.0031646 k( 291) = ( 0.5249523 0.1538396 -0.0620183), wk = 0.0031646 k( 292) = ( 0.5213877 0.1527950 -0.0403807), wk = 0.0031646 k( 293) = ( 0.5178231 0.1517504 -0.0187431), wk = 0.0031646 k( 294) = ( 0.5142585 0.1507057 0.0028945), wk = 0.0031646 k( 295) = ( 0.5106939 0.1496611 0.0245321), wk = 0.0031646 k( 296) = ( 0.5071292 0.1486165 0.0461697), wk = 0.0031646 k( 297) = ( 0.5035646 0.1475719 0.0678073), wk = 0.0031646 k( 298) = ( 0.5000000 0.1465272 0.0894449), wk = 0.0031646 k( 299) = ( 0.5000000 -0.7798202 -0.4760274), wk = 0.0031646 k( 300) = ( 0.5184521 -0.7712009 -0.4707659), wk = 0.0031646 k( 301) = ( 0.5369043 -0.7625817 -0.4655044), wk = 0.0031646 k( 302) = ( 0.5553564 -0.7539624 -0.4602430), wk = 0.0031646 k( 303) = ( 0.5738085 -0.7453432 -0.4549815), wk = 0.0031646 k( 304) = ( 0.5922607 -0.7367239 -0.4497200), wk = 0.0031646 k( 305) = ( 0.6107128 -0.7281047 -0.4444586), wk = 0.0031646 k( 306) = ( 0.6291649 -0.7194854 -0.4391971), wk = 0.0031646 k( 307) = ( 0.6476171 -0.7108662 -0.4339356), wk = 0.0031646 k( 308) = ( 0.6660692 -0.7022469 -0.4286742), wk = 0.0031646 k( 309) = ( 0.6845213 -0.6936277 -0.4234127), wk = 0.0031646 k( 310) = ( 0.7029735 -0.6850084 -0.4181512), wk = 0.0031646 k( 311) = ( 0.7214256 -0.6763892 -0.4128898), wk = 0.0031646 k( 312) = ( 0.7398777 -0.6677699 -0.4076283), wk = 0.0031646 k( 313) = ( 0.7583298 -0.6591507 -0.4023668), wk = 0.0031646 k( 314) = ( 0.7767820 -0.6505314 -0.3971054), wk = 0.0031646 k( 315) = ( 0.7952341 -0.6419122 -0.3918439), wk = 0.0031646 k( 316) = ( 0.8136863 -0.6332929 -0.3865824), wk = 0.0031646 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 2) = ( 0.0104167 0.0000000 0.0000000), wk = 0.0031646 k( 3) = ( 0.0208333 -0.0000000 0.0000000), wk = 0.0031646 k( 4) = ( 0.0312500 0.0000000 0.0000000), wk = 0.0031646 k( 5) = ( 0.0416667 0.0000000 0.0000000), wk = 0.0031646 k( 6) = ( 0.0520833 0.0000000 0.0000000), wk = 0.0031646 k( 7) = ( 0.0625000 0.0000000 0.0000000), wk = 0.0031646 k( 8) = ( 0.0729167 0.0000000 0.0000000), wk = 0.0031646 k( 9) = ( 0.0833333 0.0000000 0.0000000), wk = 0.0031646 k( 10) = ( 0.0937500 0.0000000 0.0000000), wk = 0.0031646 k( 11) = ( 0.1041667 0.0000000 0.0000000), wk = 0.0031646 k( 12) = ( 0.1145833 0.0000000 -0.0000000), wk = 0.0031646 k( 13) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0031646 k( 14) = ( 0.1354167 0.0000000 0.0000000), wk = 0.0031646 k( 15) = ( 0.1458333 0.0000000 0.0000000), wk = 0.0031646 k( 16) = ( 0.1562500 0.0000000 0.0000000), wk = 0.0031646 k( 17) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0031646 k( 18) = ( 0.1770833 0.0000000 0.0000000), wk = 0.0031646 k( 19) = ( 0.1875000 0.0000000 0.0000000), wk = 0.0031646 k( 20) = ( 0.1979167 -0.0000000 0.0000000), wk = 0.0031646 k( 21) = ( 0.2083333 0.0000000 0.0000000), wk = 0.0031646 k( 22) = ( 0.2187500 0.0000000 0.0000000), wk = 0.0031646 k( 23) = ( 0.2291667 0.0000000 0.0000000), wk = 0.0031646 k( 24) = ( 0.2395833 0.0000000 0.0000000), wk = 0.0031646 k( 25) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0031646 k( 26) = ( 0.2604167 0.0000000 0.0000000), wk = 0.0031646 k( 27) = ( 0.2708333 -0.0000000 0.0000000), wk = 0.0031646 k( 28) = ( 0.2812500 0.0000000 0.0000000), wk = 0.0031646 k( 29) = ( 0.2916667 0.0000000 0.0000000), wk = 0.0031646 k( 30) = ( 0.3020833 0.0000000 0.0000000), wk = 0.0031646 k( 31) = ( 0.3125000 0.0000000 0.0000000), wk = 0.0031646 k( 32) = ( 0.3229167 0.0000000 0.0000000), wk = 0.0031646 k( 33) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0031646 k( 34) = ( 0.3437500 -0.0000000 0.0000000), wk = 0.0031646 k( 35) = ( 0.3541667 0.0000000 0.0000000), wk = 0.0031646 k( 36) = ( 0.3645833 0.0000000 0.0000000), wk = 0.0031646 k( 37) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0031646 k( 38) = ( 0.3854167 0.0000000 -0.0000000), wk = 0.0031646 k( 39) = ( 0.3958333 0.0000000 0.0000000), wk = 0.0031646 k( 40) = ( 0.4062500 0.0000000 0.0000000), wk = 0.0031646 k( 41) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0031646 k( 42) = ( 0.4270833 0.0000000 -0.0000000), wk = 0.0031646 k( 43) = ( 0.4375000 0.0000000 0.0000000), wk = 0.0031646 k( 44) = ( 0.4479167 0.0000000 0.0000000), wk = 0.0031646 k( 45) = ( 0.4583333 0.0000000 0.0000000), wk = 0.0031646 k( 46) = ( 0.4687500 0.0000000 0.0000000), wk = 0.0031646 k( 47) = ( 0.4791667 0.0000000 0.0000000), wk = 0.0031646 k( 48) = ( 0.4895833 -0.0000000 0.0000000), wk = 0.0031646 k( 49) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0031646 k( 50) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0031646 k( 51) = ( 0.5000000 0.0060101 -0.0060101), wk = 0.0031646 k( 52) = ( 0.5000000 0.0120202 -0.0120202), wk = 0.0031646 k( 53) = ( 0.5000000 0.0180304 -0.0180304), wk = 0.0031646 k( 54) = ( 0.5000000 0.0240405 -0.0240405), wk = 0.0031646 k( 55) = ( 0.5000000 0.0300506 -0.0300506), wk = 0.0031646 k( 56) = ( 0.5000000 0.0360607 -0.0360607), wk = 0.0031646 k( 57) = ( 0.5000000 0.0420708 -0.0420708), wk = 0.0031646 k( 58) = ( 0.5000000 0.0480810 -0.0480810), wk = 0.0031646 k( 59) = ( 0.5000000 0.0540911 -0.0540911), wk = 0.0031646 k( 60) = ( 0.5000000 0.0601012 -0.0601012), wk = 0.0031646 k( 61) = ( 0.5000000 0.0661113 -0.0661113), wk = 0.0031646 k( 62) = ( 0.5000000 0.0721215 -0.0721214), wk = 0.0031646 k( 63) = ( 0.5000000 0.0781316 -0.0781316), wk = 0.0031646 k( 64) = ( 0.5000000 0.0841417 -0.0841417), wk = 0.0031646 k( 65) = ( 0.5000000 0.0901518 -0.0901518), wk = 0.0031646 k( 66) = ( 0.5000000 0.0961619 -0.0961619), wk = 0.0031646 k( 67) = ( 0.5000000 0.1021721 -0.1021721), wk = 0.0031646 k( 68) = ( 0.5000000 0.1081822 -0.1081822), wk = 0.0031646 k( 69) = ( 0.5000000 0.1141923 -0.1141923), wk = 0.0031646 k( 70) = ( 0.5000000 0.1202024 -0.1202024), wk = 0.0031646 k( 71) = ( 0.5000000 0.1262125 -0.1262125), wk = 0.0031646 k( 72) = ( 0.5000000 0.1322227 -0.1322227), wk = 0.0031646 k( 73) = ( 0.5000000 0.1382328 -0.1382328), wk = 0.0031646 k( 74) = ( 0.5000000 0.1442429 -0.1442429), wk = 0.0031646 k( 75) = ( 0.5000000 0.1502530 -0.1502530), wk = 0.0031646 k( 76) = ( 0.5000000 0.1562632 -0.1562631), wk = 0.0031646 k( 77) = ( 0.5000000 0.1622733 -0.1622733), wk = 0.0031646 k( 78) = ( 0.5000000 0.1682834 -0.1682834), wk = 0.0031646 k( 79) = ( 0.5000000 0.1742935 -0.1742935), wk = 0.0031646 k( 80) = ( 0.5000000 0.1803036 -0.1803036), wk = 0.0031646 k( 81) = ( 0.5000000 0.1863138 -0.1863138), wk = 0.0031646 k( 82) = ( 0.8136863 0.5000000 0.1863138), wk = 0.0031646 k( 83) = ( 0.8075355 0.5000000 0.1924645), wk = 0.0031646 k( 84) = ( 0.8013848 0.5000000 0.1986152), wk = 0.0031646 k( 85) = ( 0.7952341 0.5000000 0.2047659), wk = 0.0031646 k( 86) = ( 0.7890834 0.5000000 0.2109166), wk = 0.0031646 k( 87) = ( 0.7829327 0.5000000 0.2170673), wk = 0.0031646 k( 88) = ( 0.7767820 0.5000000 0.2232180), wk = 0.0031646 k( 89) = ( 0.7706313 0.5000000 0.2293687), wk = 0.0031646 k( 90) = ( 0.7644806 0.5000000 0.2355194), wk = 0.0031646 k( 91) = ( 0.7583298 0.5000000 0.2416701), wk = 0.0031646 k( 92) = ( 0.7521791 0.5000000 0.2478209), wk = 0.0031646 k( 93) = ( 0.7460284 0.5000000 0.2539716), wk = 0.0031646 k( 94) = ( 0.7398777 0.5000000 0.2601223), wk = 0.0031646 k( 95) = ( 0.7337270 0.5000000 0.2662730), wk = 0.0031646 k( 96) = ( 0.7275763 0.5000000 0.2724237), wk = 0.0031646 k( 97) = ( 0.7214256 0.5000000 0.2785744), wk = 0.0031646 k( 98) = ( 0.7152749 0.5000000 0.2847251), wk = 0.0031646 k( 99) = ( 0.7091242 0.5000000 0.2908758), wk = 0.0031646 k( 100) = ( 0.7029735 0.5000000 0.2970265), wk = 0.0031646 k( 101) = ( 0.6968227 0.5000000 0.3031773), wk = 0.0031646 k( 102) = ( 0.6906720 0.5000000 0.3093280), wk = 0.0031646 k( 103) = ( 0.6845213 0.5000000 0.3154787), wk = 0.0031646 k( 104) = ( 0.6783706 0.5000000 0.3216294), wk = 0.0031646 k( 105) = ( 0.6722199 0.5000000 0.3277801), wk = 0.0031646 k( 106) = ( 0.6660692 0.5000000 0.3339308), wk = 0.0031646 k( 107) = ( 0.6599185 0.5000000 0.3400815), wk = 0.0031646 k( 108) = ( 0.6537678 0.5000000 0.3462322), wk = 0.0031646 k( 109) = ( 0.6476171 0.5000000 0.3523829), wk = 0.0031646 k( 110) = ( 0.6414663 0.5000000 0.3585337), wk = 0.0031646 k( 111) = ( 0.6353156 0.5000000 0.3646844), wk = 0.0031646 k( 112) = ( 0.6291649 0.5000000 0.3708351), wk = 0.0031646 k( 113) = ( 0.6230142 0.5000000 0.3769858), wk = 0.0031646 k( 114) = ( 0.6168635 0.5000000 0.3831365), wk = 0.0031646 k( 115) = ( 0.6107128 0.5000000 0.3892872), wk = 0.0031646 k( 116) = ( 0.6045621 0.5000000 0.3954379), wk = 0.0031646 k( 117) = ( 0.5984114 0.5000000 0.4015886), wk = 0.0031646 k( 118) = ( 0.5922607 0.5000000 0.4077393), wk = 0.0031646 k( 119) = ( 0.5861099 0.5000000 0.4138901), wk = 0.0031646 k( 120) = ( 0.5799592 0.5000000 0.4200408), wk = 0.0031646 k( 121) = ( 0.5738085 0.5000000 0.4261915), wk = 0.0031646 k( 122) = ( 0.5676578 0.5000000 0.4323422), wk = 0.0031646 k( 123) = ( 0.5615071 0.5000000 0.4384929), wk = 0.0031646 k( 124) = ( 0.5553564 0.5000000 0.4446436), wk = 0.0031646 k( 125) = ( 0.5492057 0.5000000 0.4507943), wk = 0.0031646 k( 126) = ( 0.5430550 0.5000000 0.4569450), wk = 0.0031646 k( 127) = ( 0.5369043 0.5000000 0.4630957), wk = 0.0031646 k( 128) = ( 0.5307536 0.5000000 0.4692464), wk = 0.0031646 k( 129) = ( 0.5246028 0.5000000 0.4753972), wk = 0.0031646 k( 130) = ( 0.5184521 0.5000000 0.4815479), wk = 0.0031646 k( 131) = ( 0.5123014 0.5000000 0.4876986), wk = 0.0031646 k( 132) = ( 0.5061507 0.5000000 0.4938493), wk = 0.0031646 k( 133) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 134) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 135) = ( 0.4800000 0.4800000 0.4800000), wk = 0.0031646 k( 136) = ( 0.4600000 0.4600000 0.4600000), wk = 0.0031646 k( 137) = ( 0.4400000 0.4400000 0.4400000), wk = 0.0031646 k( 138) = ( 0.4200000 0.4200000 0.4200000), wk = 0.0031646 k( 139) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0031646 k( 140) = ( 0.3800000 0.3800000 0.3800000), wk = 0.0031646 k( 141) = ( 0.3600000 0.3600000 0.3600000), wk = 0.0031646 k( 142) = ( 0.3400000 0.3400000 0.3400000), wk = 0.0031646 k( 143) = ( 0.3200000 0.3200000 0.3200000), wk = 0.0031646 k( 144) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0031646 k( 145) = ( 0.2800000 0.2800000 0.2800000), wk = 0.0031646 k( 146) = ( 0.2600000 0.2600000 0.2600000), wk = 0.0031646 k( 147) = ( 0.2400000 0.2400000 0.2400000), wk = 0.0031646 k( 148) = ( 0.2200000 0.2200000 0.2200000), wk = 0.0031646 k( 149) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0031646 k( 150) = ( 0.1800000 0.1800000 0.1800000), wk = 0.0031646 k( 151) = ( 0.1600000 0.1600000 0.1600000), wk = 0.0031646 k( 152) = ( 0.1400000 0.1400000 0.1400000), wk = 0.0031646 k( 153) = ( 0.1200000 0.1200000 0.1200000), wk = 0.0031646 k( 154) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0031646 k( 155) = ( 0.0800000 0.0800000 0.0800000), wk = 0.0031646 k( 156) = ( 0.0600000 0.0600000 0.0600000), wk = 0.0031646 k( 157) = ( 0.0400000 0.0400000 0.0400000), wk = 0.0031646 k( 158) = ( 0.0200000 0.0200000 0.0200000), wk = 0.0031646 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 161) = ( 0.0061278 0.0000000 -0.0061278), wk = 0.0031646 k( 162) = ( 0.0122556 0.0000000 -0.0122556), wk = 0.0031646 k( 163) = ( 0.0183834 0.0000000 -0.0183834), wk = 0.0031646 k( 164) = ( 0.0245112 0.0000000 -0.0245112), wk = 0.0031646 k( 165) = ( 0.0306390 -0.0000000 -0.0306390), wk = 0.0031646 k( 166) = ( 0.0367668 0.0000000 -0.0367668), wk = 0.0031646 k( 167) = ( 0.0428946 0.0000000 -0.0428946), wk = 0.0031646 k( 168) = ( 0.0490224 0.0000000 -0.0490224), wk = 0.0031646 k( 169) = ( 0.0551502 0.0000000 -0.0551502), wk = 0.0031646 k( 170) = ( 0.0612780 0.0000000 -0.0612780), wk = 0.0031646 k( 171) = ( 0.0674058 0.0000000 -0.0674058), wk = 0.0031646 k( 172) = ( 0.0735336 0.0000000 -0.0735336), wk = 0.0031646 k( 173) = ( 0.0796614 -0.0000000 -0.0796614), wk = 0.0031646 k( 174) = ( 0.0857892 0.0000000 -0.0857892), wk = 0.0031646 k( 175) = ( 0.0919170 -0.0000000 -0.0919170), wk = 0.0031646 k( 176) = ( 0.0980448 0.0000000 -0.0980448), wk = 0.0031646 k( 177) = ( 0.1041726 0.0000000 -0.1041726), wk = 0.0031646 k( 178) = ( 0.1103004 0.0000000 -0.1103004), wk = 0.0031646 k( 179) = ( 0.1164282 -0.0000000 -0.1164282), wk = 0.0031646 k( 180) = ( 0.1225560 0.0000000 -0.1225560), wk = 0.0031646 k( 181) = ( 0.1286838 0.0000000 -0.1286838), wk = 0.0031646 k( 182) = ( 0.1348116 0.0000000 -0.1348116), wk = 0.0031646 k( 183) = ( 0.1409394 0.0000000 -0.1409394), wk = 0.0031646 k( 184) = ( 0.1470672 0.0000000 -0.1470672), wk = 0.0031646 k( 185) = ( 0.1531950 0.0000000 -0.1531950), wk = 0.0031646 k( 186) = ( 0.1593228 0.0000000 -0.1593228), wk = 0.0031646 k( 187) = ( 0.1654506 0.0000000 -0.1654506), wk = 0.0031646 k( 188) = ( 0.1715784 0.0000000 -0.1715784), wk = 0.0031646 k( 189) = ( 0.1777062 -0.0000000 -0.1777062), wk = 0.0031646 k( 190) = ( 0.1838340 -0.0000000 -0.1838340), wk = 0.0031646 k( 191) = ( 0.1899618 0.0000000 -0.1899618), wk = 0.0031646 k( 192) = ( 0.1960896 0.0000000 -0.1960896), wk = 0.0031646 k( 193) = ( 0.2022174 -0.0000000 -0.2022174), wk = 0.0031646 k( 194) = ( 0.2083453 -0.0000000 -0.2083453), wk = 0.0031646 k( 195) = ( 0.2144730 0.0000000 -0.2144730), wk = 0.0031646 k( 196) = ( 0.2206008 0.0000000 -0.2206008), wk = 0.0031646 k( 197) = ( 0.2267287 0.0000000 -0.2267286), wk = 0.0031646 k( 198) = ( 0.2328564 0.0000000 -0.2328564), wk = 0.0031646 k( 199) = ( 0.2389843 0.0000000 -0.2389843), wk = 0.0031646 k( 200) = ( 0.2451120 0.0000000 -0.2451120), wk = 0.0031646 k( 201) = ( 0.2512399 0.0000000 -0.2512399), wk = 0.0031646 k( 202) = ( 0.2573677 0.0000000 -0.2573677), wk = 0.0031646 k( 203) = ( 0.2634955 0.0000000 -0.2634955), wk = 0.0031646 k( 204) = ( 0.2696233 0.0000000 -0.2696233), wk = 0.0031646 k( 205) = ( 0.2757511 0.0000000 -0.2757511), wk = 0.0031646 k( 206) = ( 0.2818789 0.0000000 -0.2818789), wk = 0.0031646 k( 207) = ( 0.2880067 0.0000000 -0.2880067), wk = 0.0031646 k( 208) = ( 0.2941345 0.0000000 -0.2941345), wk = 0.0031646 k( 209) = ( 0.3002623 0.0000000 -0.3002623), wk = 0.0031646 k( 210) = ( 0.3063901 -0.0000000 -0.3063901), wk = 0.0031646 k( 211) = ( 0.3125179 0.0000000 -0.3125179), wk = 0.0031646 k( 212) = ( 0.3186457 -0.0000000 -0.3186457), wk = 0.0031646 k( 213) = ( 0.3247735 -0.0000000 -0.3247735), wk = 0.0031646 k( 214) = ( 0.3309013 0.0000000 -0.3309013), wk = 0.0031646 k( 215) = ( 0.3370291 0.0000000 -0.3370291), wk = 0.0031646 k( 216) = ( 0.3431569 0.0000000 -0.3431569), wk = 0.0031646 k( 217) = ( 0.6568431 0.3431569 0.0000000), wk = 0.0031646 k( 218) = ( 0.6508107 0.3491893 0.0000000), wk = 0.0031646 k( 219) = ( 0.6447783 0.3552217 0.0000000), wk = 0.0031646 k( 220) = ( 0.6387458 0.3612542 0.0000000), wk = 0.0031646 k( 221) = ( 0.6327134 0.3672866 0.0000000), wk = 0.0031646 k( 222) = ( 0.6266810 0.3733190 0.0000000), wk = 0.0031646 k( 223) = ( 0.6206486 0.3793514 0.0000000), wk = 0.0031646 k( 224) = ( 0.6146161 0.3853839 0.0000000), wk = 0.0031646 k( 225) = ( 0.6085837 0.3914163 0.0000000), wk = 0.0031646 k( 226) = ( 0.6025513 0.3974487 0.0000000), wk = 0.0031646 k( 227) = ( 0.5965189 0.4034812 0.0000000), wk = 0.0031646 k( 228) = ( 0.5904864 0.4095136 -0.0000000), wk = 0.0031646 k( 229) = ( 0.5844540 0.4155460 0.0000000), wk = 0.0031646 k( 230) = ( 0.5784216 0.4215784 0.0000000), wk = 0.0031646 k( 231) = ( 0.5723891 0.4276109 0.0000000), wk = 0.0031646 k( 232) = ( 0.5663567 0.4336433 0.0000000), wk = 0.0031646 k( 233) = ( 0.5603243 0.4396757 0.0000000), wk = 0.0031646 k( 234) = ( 0.5542919 0.4457082 0.0000000), wk = 0.0031646 k( 235) = ( 0.5482594 0.4517406 -0.0000000), wk = 0.0031646 k( 236) = ( 0.5422270 0.4577730 0.0000000), wk = 0.0031646 k( 237) = ( 0.5361946 0.4638054 -0.0000000), wk = 0.0031646 k( 238) = ( 0.5301621 0.4698379 0.0000000), wk = 0.0031646 k( 239) = ( 0.5241297 0.4758703 0.0000000), wk = 0.0031646 k( 240) = ( 0.5180973 0.4819027 0.0000000), wk = 0.0031646 k( 241) = ( 0.5120649 0.4879351 -0.0000000), wk = 0.0031646 k( 242) = ( 0.5060324 0.4939676 0.0000000), wk = 0.0031646 k( 243) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031646 k( 244) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031646 k( 245) = ( 0.5174270 0.5174270 0.0207015), wk = 0.0031646 k( 246) = ( 0.5348540 0.5348540 0.0414031), wk = 0.0031646 k( 247) = ( 0.5522810 0.5522810 0.0621046), wk = 0.0031646 k( 248) = ( 0.5697081 0.5697081 0.0828061), wk = 0.0031646 k( 249) = ( 0.5871351 0.5871351 0.1035076), wk = 0.0031646 k( 250) = ( 0.6045621 0.6045621 0.1242092), wk = 0.0031646 k( 251) = ( 0.6219891 0.6219891 0.1449107), wk = 0.0031646 k( 252) = ( 0.6394161 0.6394161 0.1656122), wk = 0.0031646 k( 253) = ( 0.6568431 0.6568431 0.1863138), wk = 0.0031646 k( 254) = ( 0.6568431 0.6568431 0.1863138), wk = 0.0031646 k( 255) = ( 0.6532785 0.6532785 0.1934430), wk = 0.0031646 k( 256) = ( 0.6497139 0.6497139 0.2005722), wk = 0.0031646 k( 257) = ( 0.6461493 0.6461493 0.2077014), wk = 0.0031646 k( 258) = ( 0.6425847 0.6425847 0.2148307), wk = 0.0031646 k( 259) = ( 0.6390200 0.6390200 0.2219599), wk = 0.0031646 k( 260) = ( 0.6354554 0.6354554 0.2290892), wk = 0.0031646 k( 261) = ( 0.6318908 0.6318908 0.2362184), wk = 0.0031646 k( 262) = ( 0.6283262 0.6283262 0.2433476), wk = 0.0031646 k( 263) = ( 0.6247616 0.6247616 0.2504768), wk = 0.0031646 k( 264) = ( 0.6211970 0.6211970 0.2576061), wk = 0.0031646 k( 265) = ( 0.6176323 0.6176323 0.2647353), wk = 0.0031646 k( 266) = ( 0.6140677 0.6140677 0.2718646), wk = 0.0031646 k( 267) = ( 0.6105031 0.6105031 0.2789938), wk = 0.0031646 k( 268) = ( 0.6069385 0.6069385 0.2861230), wk = 0.0031646 k( 269) = ( 0.6033739 0.6033739 0.2932522), wk = 0.0031646 k( 270) = ( 0.5998093 0.5998093 0.3003815), wk = 0.0031646 k( 271) = ( 0.5962446 0.5962446 0.3075107), wk = 0.0031646 k( 272) = ( 0.5926800 0.5926800 0.3146399), wk = 0.0031646 k( 273) = ( 0.5891154 0.5891154 0.3217692), wk = 0.0031646 k( 274) = ( 0.5855508 0.5855508 0.3288984), wk = 0.0031646 k( 275) = ( 0.5819862 0.5819862 0.3360276), wk = 0.0031646 k( 276) = ( 0.5784216 0.5784216 0.3431569), wk = 0.0031646 k( 277) = ( 0.5748570 0.5748570 0.3502861), wk = 0.0031646 k( 278) = ( 0.5712923 0.5712923 0.3574153), wk = 0.0031646 k( 279) = ( 0.5677277 0.5677277 0.3645446), wk = 0.0031646 k( 280) = ( 0.5641631 0.5641631 0.3716738), wk = 0.0031646 k( 281) = ( 0.5605985 0.5605985 0.3788030), wk = 0.0031646 k( 282) = ( 0.5570339 0.5570339 0.3859323), wk = 0.0031646 k( 283) = ( 0.5534693 0.5534693 0.3930615), wk = 0.0031646 k( 284) = ( 0.5499046 0.5499046 0.4001907), wk = 0.0031646 k( 285) = ( 0.5463400 0.5463400 0.4073200), wk = 0.0031646 k( 286) = ( 0.5427754 0.5427754 0.4144492), wk = 0.0031646 k( 287) = ( 0.5392108 0.5392108 0.4215784), wk = 0.0031646 k( 288) = ( 0.5356462 0.5356462 0.4287077), wk = 0.0031646 k( 289) = ( 0.5320816 0.5320816 0.4358369), wk = 0.0031646 k( 290) = ( 0.5285169 0.5285169 0.4429661), wk = 0.0031646 k( 291) = ( 0.5249523 0.5249523 0.4500954), wk = 0.0031646 k( 292) = ( 0.5213877 0.5213877 0.4572246), wk = 0.0031646 k( 293) = ( 0.5178231 0.5178231 0.4643538), wk = 0.0031646 k( 294) = ( 0.5142585 0.5142585 0.4714831), wk = 0.0031646 k( 295) = ( 0.5106939 0.5106939 0.4786123), wk = 0.0031646 k( 296) = ( 0.5071292 0.5071292 0.4857415), wk = 0.0031646 k( 297) = ( 0.5035646 0.5035646 0.4928708), wk = 0.0031646 k( 298) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 299) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0031646 k( 300) = ( 0.5184521 0.0201857 0.0201857), wk = 0.0031646 k( 301) = ( 0.5369043 0.0403714 0.0403714), wk = 0.0031646 k( 302) = ( 0.5553564 0.0605571 0.0605571), wk = 0.0031646 k( 303) = ( 0.5738085 0.0807428 0.0807428), wk = 0.0031646 k( 304) = ( 0.5922607 0.1009285 0.1009285), wk = 0.0031646 k( 305) = ( 0.6107128 0.1211142 0.1211142), wk = 0.0031646 k( 306) = ( 0.6291649 0.1412999 0.1412999), wk = 0.0031646 k( 307) = ( 0.6476171 0.1614856 0.1614856), wk = 0.0031646 k( 308) = ( 0.6660692 0.1816713 0.1816713), wk = 0.0031646 k( 309) = ( 0.6845213 0.2018570 0.2018570), wk = 0.0031646 k( 310) = ( 0.7029735 0.2220427 0.2220427), wk = 0.0031646 k( 311) = ( 0.7214256 0.2422284 0.2422284), wk = 0.0031646 k( 312) = ( 0.7398777 0.2624141 0.2624141), wk = 0.0031646 k( 313) = ( 0.7583298 0.2825998 0.2825998), wk = 0.0031646 k( 314) = ( 0.7767820 0.3027855 0.3027855), wk = 0.0031646 k( 315) = ( 0.7952341 0.3229712 0.3229712), wk = 0.0031646 k( 316) = ( 0.8136863 0.3431569 0.3431569), wk = 0.0031646 Dense grid: 35377 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 21237 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 166, 32) NL pseudopotentials 0.13 Mb ( 83, 102) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 984) G-vector shells 0.01 Mb ( 823) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.32 Mb ( 166, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.10 Mb ( 102, 2, 32) The potential is recalculated from file : ./NiI2.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.0 secs Computing kpt #: 2 total cpu time spent up to now is 3.3 secs Computing kpt #: 3 total cpu time spent up to now is 3.7 secs Computing kpt #: 4 total cpu time spent up to now is 4.0 secs Computing kpt #: 5 total cpu time spent up to now is 4.3 secs Computing kpt #: 6 total cpu time spent up to now is 4.6 secs Computing kpt #: 7 total cpu time spent up to now is 4.8 secs Computing kpt #: 8 total cpu time spent up to now is 5.1 secs Computing kpt #: 9 total cpu time spent up to now is 5.4 secs Computing kpt #: 10 total cpu time spent up to now is 5.7 secs Computing kpt #: 11 total cpu time spent up to now is 6.0 secs Computing kpt #: 12 total cpu time spent up to now is 6.2 secs Computing kpt #: 13 total cpu time spent up to now is 6.5 secs Computing kpt #: 14 total cpu time spent up to now is 6.8 secs Computing kpt #: 15 total cpu time spent up to now is 7.0 secs Computing kpt #: 16 total cpu time spent up to now is 7.3 secs Computing kpt #: 17 total cpu time spent up to now is 7.6 secs Computing kpt #: 18 total cpu time spent up to now is 7.9 secs Computing kpt #: 19 total cpu time spent up to now is 8.1 secs Computing kpt #: 20 total cpu time spent up to now is 8.4 secs Computing kpt #: 21 total cpu time spent up to now is 8.7 secs Computing kpt #: 22 total cpu time spent up to now is 9.0 secs Computing kpt #: 23 total cpu time spent up to now is 9.3 secs Computing kpt #: 24 total cpu time spent up to now is 9.6 secs Computing kpt #: 25 total cpu time spent up to now is 9.9 secs Computing kpt #: 26 total cpu time spent up to now is 10.2 secs Computing kpt #: 27 total cpu time spent up to now is 10.4 secs Computing kpt #: 28 total cpu time spent up to now is 10.7 secs Computing kpt #: 29 total cpu time spent up to now is 11.0 secs Computing kpt #: 30 total cpu time spent up to now is 11.3 secs Computing kpt #: 31 total cpu time spent up to now is 11.6 secs Computing kpt #: 32 total cpu time spent up to now is 11.9 secs Computing kpt #: 33 total cpu time spent up to now is 12.1 secs Computing kpt #: 34 total cpu time spent up to now is 12.4 secs Computing kpt #: 35 total cpu time spent up to now is 12.7 secs Computing kpt #: 36 total cpu time spent up to now is 13.0 secs Computing kpt #: 37 total cpu time spent up to now is 13.3 secs Computing kpt #: 38 total cpu time spent up to now is 13.6 secs Computing kpt #: 39 total cpu time spent up to now is 13.9 secs Computing kpt #: 40 total cpu time spent up to now is 14.2 secs Computing kpt #: 41 total cpu time spent up to now is 14.4 secs Computing kpt #: 42 total cpu time spent up to now is 14.7 secs Computing kpt #: 43 total cpu time spent up to now is 15.0 secs Computing kpt #: 44 total cpu time spent up to now is 15.3 secs Computing kpt #: 45 total cpu time spent up to now is 15.6 secs Computing kpt #: 46 total cpu time spent up to now is 16.0 secs Computing kpt #: 47 total cpu time spent up to now is 16.3 secs Computing kpt #: 48 total cpu time spent up to now is 16.6 secs Computing kpt #: 49 total cpu time spent up to now is 17.0 secs Computing kpt #: 50 total cpu time spent up to now is 17.3 secs Computing kpt #: 51 total cpu time spent up to now is 17.7 secs Computing kpt #: 52 total cpu time spent up to now is 18.0 secs Computing kpt #: 53 total cpu time spent up to now is 18.3 secs Computing kpt #: 54 total cpu time spent up to now is 18.7 secs Computing kpt #: 55 total cpu time spent up to now is 19.0 secs Computing kpt #: 56 total cpu time spent up to now is 19.3 secs Computing kpt #: 57 total cpu time spent up to now is 19.7 secs Computing kpt #: 58 total cpu time spent up to now is 20.0 secs Computing kpt #: 59 total cpu time spent up to now is 20.3 secs Computing kpt #: 60 total cpu time spent up to now is 20.6 secs Computing kpt #: 61 total cpu time spent up to now is 20.9 secs Computing kpt #: 62 total cpu time spent up to now is 21.2 secs Computing kpt #: 63 total cpu time spent up to now is 21.5 secs Computing kpt #: 64 total cpu time spent up to now is 21.8 secs Computing kpt #: 65 total cpu time spent up to now is 22.1 secs Computing kpt #: 66 total cpu time spent up to now is 22.4 secs Computing kpt #: 67 total cpu time spent up to now is 22.7 secs Computing kpt #: 68 total cpu time spent up to now is 23.0 secs Computing kpt #: 69 total cpu time spent up to now is 23.3 secs Computing kpt #: 70 total cpu time spent up to now is 23.6 secs Computing kpt #: 71 total cpu time spent up to now is 23.8 secs Computing kpt #: 72 total cpu time spent up to now is 24.1 secs Computing kpt #: 73 total cpu time spent up to now is 24.4 secs Computing kpt #: 74 total cpu time spent up to now is 24.7 secs Computing kpt #: 75 total cpu time spent up to now is 24.9 secs Computing kpt #: 76 total cpu time spent up to now is 25.2 secs Computing kpt #: 77 total cpu time spent up to now is 25.5 secs Computing kpt #: 78 total cpu time spent up to now is 25.7 secs Computing kpt #: 79 total cpu time spent up to now is 26.0 secs Computing kpt #: 80 total cpu time spent up to now is 26.2 secs Computing kpt #: 81 total cpu time spent up to now is 26.5 secs Computing kpt #: 82 total cpu time spent up to now is 26.8 secs Computing kpt #: 83 total cpu time spent up to now is 27.0 secs Computing kpt #: 84 total cpu time spent up to now is 27.3 secs Computing kpt #: 85 total cpu time spent up to now is 27.6 secs Computing kpt #: 86 total cpu time spent up to now is 27.9 secs Computing kpt #: 87 total cpu time spent up to now is 28.1 secs Computing kpt #: 88 total cpu time spent up to now is 28.4 secs Computing kpt #: 89 total cpu time spent up to now is 28.7 secs Computing kpt #: 90 total cpu time spent up to now is 28.9 secs Computing kpt #: 91 total cpu time spent up to now is 29.2 secs Computing kpt #: 92 total cpu time spent up to now is 29.5 secs Computing kpt #: 93 total cpu time spent up to now is 29.8 secs Computing kpt #: 94 total cpu time spent up to now is 30.1 secs Computing kpt #: 95 total cpu time spent up to now is 30.3 secs Computing kpt #: 96 total cpu time spent up to now is 30.6 secs Computing kpt #: 97 total cpu time spent up to now is 30.9 secs Computing kpt #: 98 total cpu time spent up to now is 31.2 secs Computing kpt #: 99 total cpu time spent up to now is 31.5 secs Computing kpt #: 100 total cpu time spent up to now is 31.8 secs Computing kpt #: 101 total cpu time spent up to now is 32.1 secs Computing kpt #: 102 total cpu time spent up to now is 32.3 secs Computing kpt #: 103 total cpu time spent up to now is 32.6 secs Computing kpt #: 104 total cpu time spent up to now is 32.9 secs Computing kpt #: 105 total cpu time spent up to now is 33.2 secs Computing kpt #: 106 total cpu time spent up to now is 33.5 secs Computing kpt #: 107 total cpu time spent up to now is 33.8 secs Computing kpt #: 108 total cpu time spent up to now is 34.1 secs Computing kpt #: 109 total cpu time spent up to now is 34.4 secs Computing kpt #: 110 total cpu time spent up to now is 34.7 secs Computing kpt #: 111 total cpu time spent up to now is 35.1 secs Computing kpt #: 112 total cpu time spent up to now is 35.4 secs Computing kpt #: 113 total cpu time spent up to now is 35.8 secs Computing kpt #: 114 total cpu time spent up to now is 36.2 secs Computing kpt #: 115 total cpu time spent up to now is 36.5 secs Computing kpt #: 116 total cpu time spent up to now is 36.9 secs Computing kpt #: 117 total cpu time spent up to now is 37.2 secs Computing kpt #: 118 total cpu time spent up to now is 37.6 secs Computing kpt #: 119 total cpu time spent up to now is 37.9 secs Computing kpt #: 120 total cpu time spent up to now is 38.2 secs Computing kpt #: 121 total cpu time spent up to now is 38.5 secs Computing kpt #: 122 total cpu time spent up to now is 38.8 secs Computing kpt #: 123 total cpu time spent up to now is 39.1 secs Computing kpt #: 124 total cpu time spent up to now is 39.4 secs Computing kpt #: 125 total cpu time spent up to now is 39.7 secs Computing kpt #: 126 total cpu time spent up to now is 40.0 secs Computing kpt #: 127 total cpu time spent up to now is 40.3 secs Computing kpt #: 128 total cpu time spent up to now is 40.6 secs Computing kpt #: 129 total cpu time spent up to now is 41.0 secs Computing kpt #: 130 total cpu time spent up to now is 41.3 secs Computing kpt #: 131 total cpu time spent up to now is 41.7 secs Computing kpt #: 132 total cpu time spent up to now is 41.9 secs Computing kpt #: 133 total cpu time spent up to now is 42.3 secs Computing kpt #: 134 total cpu time spent up to now is 42.6 secs Computing kpt #: 135 total cpu time spent up to now is 42.9 secs Computing kpt #: 136 total cpu time spent up to now is 43.2 secs Computing kpt #: 137 total cpu time spent up to now is 43.5 secs Computing kpt #: 138 total cpu time spent up to now is 43.8 secs Computing kpt #: 139 total cpu time spent up to now is 44.1 secs Computing kpt #: 140 total cpu time spent up to now is 44.4 secs Computing kpt #: 141 total cpu time spent up to now is 44.7 secs Computing kpt #: 142 total cpu time spent up to now is 45.0 secs Computing kpt #: 143 total cpu time spent up to now is 45.4 secs Computing kpt #: 144 total cpu time spent up to now is 45.7 secs Computing kpt #: 145 total cpu time spent up to now is 46.0 secs Computing kpt #: 146 total cpu time spent up to now is 46.4 secs Computing kpt #: 147 total cpu time spent up to now is 46.7 secs Computing kpt #: 148 total cpu time spent up to now is 47.2 secs Computing kpt #: 149 total cpu time spent up to now is 47.5 secs Computing kpt #: 150 total cpu time spent up to now is 47.8 secs Computing kpt #: 151 total cpu time spent up to now is 48.1 secs Computing kpt #: 152 total cpu time spent up to now is 48.4 secs Computing kpt #: 153 total cpu time spent up to now is 48.7 secs Computing kpt #: 154 total cpu time spent up to now is 49.0 secs Computing kpt #: 155 total cpu time spent up to now is 49.4 secs Computing kpt #: 156 total cpu time spent up to now is 49.7 secs Computing kpt #: 157 total cpu time spent up to now is 50.0 secs Computing kpt #: 158 total cpu time spent up to now is 50.3 secs Computing kpt #: 159 total cpu time spent up to now is 50.7 secs Computing kpt #: 160 total cpu time spent up to now is 51.0 secs Computing kpt #: 161 total cpu time spent up to now is 51.3 secs Computing kpt #: 162 total cpu time spent up to now is 51.6 secs Computing kpt #: 163 total cpu time spent up to now is 51.9 secs Computing kpt #: 164 total cpu time spent up to now is 52.2 secs Computing kpt #: 165 total cpu time spent up to now is 52.5 secs Computing kpt #: 166 total cpu time spent up to now is 52.8 secs Computing kpt #: 167 total cpu time spent up to now is 53.1 secs Computing kpt #: 168 total cpu time spent up to now is 53.4 secs Computing kpt #: 169 total cpu time spent up to now is 53.6 secs Computing kpt #: 170 total cpu time spent up to now is 53.9 secs Computing kpt #: 171 total cpu time spent up to now is 54.2 secs Computing kpt #: 172 total cpu time spent up to now is 54.4 secs Computing kpt #: 173 total cpu time spent up to now is 54.7 secs Computing kpt #: 174 total cpu time spent up to now is 55.0 secs Computing kpt #: 175 total cpu time spent up to now is 55.2 secs Computing kpt #: 176 total cpu time spent up to now is 55.5 secs Computing kpt #: 177 total cpu time spent up to now is 55.8 secs Computing kpt #: 178 total cpu time spent up to now is 56.1 secs Computing kpt #: 179 total cpu time spent up to now is 56.3 secs Computing kpt #: 180 total cpu time spent up to now is 56.6 secs Computing kpt #: 181 total cpu time spent up to now is 56.9 secs Computing kpt #: 182 total cpu time spent up to now is 57.1 secs Computing kpt #: 183 total cpu time spent up to now is 57.4 secs Computing kpt #: 184 total cpu time spent up to now is 57.7 secs Computing kpt #: 185 total cpu time spent up to now is 58.0 secs Computing kpt #: 186 total cpu time spent up to now is 58.3 secs Computing kpt #: 187 total cpu time spent up to now is 58.6 secs Computing kpt #: 188 total cpu time spent up to now is 58.8 secs Computing kpt #: 189 total cpu time spent up to now is 59.2 secs Computing kpt #: 190 total cpu time spent up to now is 59.5 secs Computing kpt #: 191 total cpu time spent up to now is 59.9 secs Computing kpt #: 192 total cpu time spent up to now is 60.2 secs Computing kpt #: 193 total cpu time spent up to now is 60.5 secs Computing kpt #: 194 total cpu time spent up to now is 60.9 secs Computing kpt #: 195 total cpu time spent up to now is 61.2 secs Computing kpt #: 196 total cpu time spent up to now is 61.6 secs Computing kpt #: 197 total cpu time spent up to now is 61.9 secs Computing kpt #: 198 total cpu time spent up to now is 62.3 secs Computing kpt #: 199 total cpu time spent up to now is 62.6 secs Computing kpt #: 200 total cpu time spent up to now is 63.0 secs Computing kpt #: 201 total cpu time spent up to now is 63.3 secs Computing kpt #: 202 total cpu time spent up to now is 63.7 secs Computing kpt #: 203 total cpu time spent up to now is 64.0 secs Computing kpt #: 204 total cpu time spent up to now is 64.3 secs Computing kpt #: 205 total cpu time spent up to now is 64.6 secs Computing kpt #: 206 total cpu time spent up to now is 64.9 secs Computing kpt #: 207 total cpu time spent up to now is 65.2 secs Computing kpt #: 208 total cpu time spent up to now is 65.5 secs Computing kpt #: 209 total cpu time spent up to now is 65.7 secs Computing kpt #: 210 total cpu time spent up to now is 66.0 secs Computing kpt #: 211 total cpu time spent up to now is 66.3 secs Computing kpt #: 212 total cpu time spent up to now is 66.5 secs Computing kpt #: 213 total cpu time spent up to now is 66.8 secs Computing kpt #: 214 total cpu time spent up to now is 67.1 secs Computing kpt #: 215 total cpu time spent up to now is 67.3 secs Computing kpt #: 216 total cpu time spent up to now is 67.6 secs Computing kpt #: 217 total cpu time spent up to now is 67.9 secs Computing kpt #: 218 total cpu time spent up to now is 68.1 secs Computing kpt #: 219 total cpu time spent up to now is 68.4 secs Computing kpt #: 220 total cpu time spent up to now is 68.7 secs Computing kpt #: 221 total cpu time spent up to now is 68.9 secs Computing kpt #: 222 total cpu time spent up to now is 69.2 secs Computing kpt #: 223 total cpu time spent up to now is 69.5 secs Computing kpt #: 224 total cpu time spent up to now is 69.7 secs Computing kpt #: 225 total cpu time spent up to now is 70.0 secs Computing kpt #: 226 total cpu time spent up to now is 70.2 secs Computing kpt #: 227 total cpu time spent up to now is 70.5 secs Computing kpt #: 228 total cpu time spent up to now is 70.8 secs Computing kpt #: 229 total cpu time spent up to now is 71.0 secs Computing kpt #: 230 total cpu time spent up to now is 71.3 secs Computing kpt #: 231 total cpu time spent up to now is 71.5 secs Computing kpt #: 232 total cpu time spent up to now is 71.8 secs Computing kpt #: 233 total cpu time spent up to now is 72.1 secs Computing kpt #: 234 total cpu time spent up to now is 72.3 secs Computing kpt #: 235 total cpu time spent up to now is 72.6 secs Computing kpt #: 236 total cpu time spent up to now is 72.9 secs Computing kpt #: 237 total cpu time spent up to now is 73.1 secs Computing kpt #: 238 total cpu time spent up to now is 73.4 secs Computing kpt #: 239 total cpu time spent up to now is 73.6 secs Computing kpt #: 240 total cpu time spent up to now is 73.9 secs Computing kpt #: 241 total cpu time spent up to now is 74.1 secs Computing kpt #: 242 total cpu time spent up to now is 74.4 secs Computing kpt #: 243 total cpu time spent up to now is 74.7 secs Computing kpt #: 244 total cpu time spent up to now is 74.9 secs Computing kpt #: 245 total cpu time spent up to now is 75.2 secs Computing kpt #: 246 total cpu time spent up to now is 75.4 secs Computing kpt #: 247 total cpu time spent up to now is 75.7 secs Computing kpt #: 248 total cpu time spent up to now is 76.0 secs Computing kpt #: 249 total cpu time spent up to now is 76.2 secs Computing kpt #: 250 total cpu time spent up to now is 76.5 secs Computing kpt #: 251 total cpu time spent up to now is 76.8 secs Computing kpt #: 252 total cpu time spent up to now is 77.0 secs Computing kpt #: 253 total cpu time spent up to now is 77.3 secs Computing kpt #: 254 total cpu time spent up to now is 77.6 secs Computing kpt #: 255 total cpu time spent up to now is 77.9 secs Computing kpt #: 256 total cpu time spent up to now is 78.1 secs Computing kpt #: 257 total cpu time spent up to now is 78.4 secs Computing kpt #: 258 total cpu time spent up to now is 78.7 secs Computing kpt #: 259 total cpu time spent up to now is 79.0 secs Computing kpt #: 260 total cpu time spent up to now is 79.2 secs Computing kpt #: 261 total cpu time spent up to now is 79.5 secs Computing kpt #: 262 total cpu time spent up to now is 79.8 secs Computing kpt #: 263 total cpu time spent up to now is 80.1 secs Computing kpt #: 264 total cpu time spent up to now is 80.3 secs Computing kpt #: 265 total cpu time spent up to now is 80.6 secs Computing kpt #: 266 total cpu time spent up to now is 80.9 secs Computing kpt #: 267 total cpu time spent up to now is 81.2 secs Computing kpt #: 268 total cpu time spent up to now is 81.4 secs Computing kpt #: 269 total cpu time spent up to now is 81.7 secs Computing kpt #: 270 total cpu time spent up to now is 82.0 secs Computing kpt #: 271 total cpu time spent up to now is 82.3 secs Computing kpt #: 272 total cpu time spent up to now is 82.6 secs Computing kpt #: 273 total cpu time spent up to now is 82.8 secs Computing kpt #: 274 total cpu time spent up to now is 83.1 secs Computing kpt #: 275 total cpu time spent up to now is 83.4 secs Computing kpt #: 276 total cpu time spent up to now is 83.7 secs Computing kpt #: 277 total cpu time spent up to now is 84.0 secs Computing kpt #: 278 total cpu time spent up to now is 84.3 secs Computing kpt #: 279 total cpu time spent up to now is 84.6 secs Computing kpt #: 280 total cpu time spent up to now is 84.9 secs Computing kpt #: 281 total cpu time spent up to now is 85.2 secs Computing kpt #: 282 total cpu time spent up to now is 85.5 secs Computing kpt #: 283 total cpu time spent up to now is 85.8 secs Computing kpt #: 284 total cpu time spent up to now is 86.1 secs Computing kpt #: 285 total cpu time spent up to now is 86.4 secs Computing kpt #: 286 total cpu time spent up to now is 86.7 secs Computing kpt #: 287 total cpu time spent up to now is 87.0 secs Computing kpt #: 288 total cpu time spent up to now is 87.3 secs Computing kpt #: 289 total cpu time spent up to now is 87.6 secs Computing kpt #: 290 total cpu time spent up to now is 87.9 secs Computing kpt #: 291 total cpu time spent up to now is 88.2 secs Computing kpt #: 292 total cpu time spent up to now is 88.5 secs Computing kpt #: 293 total cpu time spent up to now is 88.8 secs Computing kpt #: 294 total cpu time spent up to now is 89.1 secs Computing kpt #: 295 total cpu time spent up to now is 89.5 secs Computing kpt #: 296 total cpu time spent up to now is 89.8 secs Computing kpt #: 297 total cpu time spent up to now is 90.1 secs Computing kpt #: 298 total cpu time spent up to now is 90.4 secs Computing kpt #: 299 total cpu time spent up to now is 90.7 secs Computing kpt #: 300 total cpu time spent up to now is 91.1 secs Computing kpt #: 301 total cpu time spent up to now is 91.4 secs Computing kpt #: 302 total cpu time spent up to now is 91.8 secs Computing kpt #: 303 total cpu time spent up to now is 92.1 secs Computing kpt #: 304 total cpu time spent up to now is 92.4 secs Computing kpt #: 305 total cpu time spent up to now is 92.7 secs Computing kpt #: 306 total cpu time spent up to now is 92.9 secs Computing kpt #: 307 total cpu time spent up to now is 93.2 secs Computing kpt #: 308 total cpu time spent up to now is 93.5 secs Computing kpt #: 309 total cpu time spent up to now is 93.8 secs Computing kpt #: 310 total cpu time spent up to now is 94.1 secs Computing kpt #: 311 total cpu time spent up to now is 94.4 secs Computing kpt #: 312 total cpu time spent up to now is 94.6 secs Computing kpt #: 313 total cpu time spent up to now is 94.9 secs Computing kpt #: 314 total cpu time spent up to now is 95.2 secs Computing kpt #: 315 total cpu time spent up to now is 95.5 secs Computing kpt #: 316 total cpu time spent up to now is 95.8 secs ethr = 4.17E-08, avg # of iterations = 18.7 total cpu time spent up to now is 95.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2677 PWs) bands (ev): -7.7090 -7.7090 -6.7365 -6.7365 0.6098 0.6098 3.3768 3.3768 3.6870 3.6870 4.4026 4.4026 4.8890 4.8890 4.9341 4.9341 5.0710 5.0710 5.6112 5.6112 5.7375 5.7375 6.3408 6.3408 6.7611 6.7611 9.5686 9.5686 10.5258 10.5258 12.4780 12.4780 k = 0.0104-0.0162-0.0099 ( 2679 PWs) bands (ev): -7.7082 -7.7082 -6.7360 -6.7360 0.6110 0.6110 3.3756 3.3756 3.6859 3.6859 4.3992 4.3992 4.8881 4.8881 4.9347 4.9347 5.0703 5.0703 5.6089 5.6089 5.7342 5.7342 6.3401 6.3401 6.7581 6.7581 9.5751 9.5751 10.5329 10.5329 12.4752 12.4752 k = 0.0208-0.0325-0.0198 ( 2673 PWs) bands (ev): -7.7056 -7.7056 -6.7347 -6.7347 0.6146 0.6146 3.3721 3.3721 3.6826 3.6826 4.3888 4.3888 4.8852 4.8852 4.9364 4.9364 5.0680 5.0680 5.6016 5.6016 5.7252 5.7252 6.3382 6.3382 6.7493 6.7493 9.5946 9.5946 10.5538 10.5538 12.4595 12.4595 k = 0.0312-0.0487-0.0298 ( 2676 PWs) bands (ev): -7.7014 -7.7014 -6.7326 -6.7326 0.6206 0.6206 3.3660 3.3660 3.6773 3.6773 4.3716 4.3716 4.8799 4.8799 4.9390 4.9390 5.0643 5.0643 5.5882 5.5882 5.7124 5.7124 6.3348 6.3348 6.7351 6.7351 9.6265 9.6265 10.5879 10.5879 12.4269 12.4269 k = 0.0417-0.0650-0.0397 ( 2677 PWs) bands (ev): -7.6955 -7.6955 -6.7296 -6.7296 0.6290 0.6290 3.3573 3.3573 3.6702 3.6702 4.3478 4.3478 4.8717 4.8717 4.9420 4.9420 5.0595 5.0595 5.5675 5.5675 5.6987 5.6987 6.3297 6.3297 6.7161 6.7161 9.6699 9.6699 10.6342 10.6342 12.3817 12.3817 k = 0.0521-0.0812-0.0496 ( 2676 PWs) bands (ev): -7.6880 -7.6880 -6.7257 -6.7257 0.6397 0.6397 3.3457 3.3457 3.6616 3.6616 4.3174 4.3174 4.8600 4.8600 4.9449 4.9449 5.0541 5.0541 5.5394 5.5394 5.6858 5.6858 6.3230 6.3230 6.6933 6.6933 9.7236 9.7236 10.6912 10.6912 12.3279 12.3279 k = 0.0625-0.0975-0.0595 ( 2678 PWs) bands (ev): -7.6788 -7.6788 -6.7211 -6.7211 0.6528 0.6528 3.3309 3.3309 3.6518 3.6518 4.2805 4.2805 4.8440 4.8440 4.9468 4.9468 5.0483 5.0483 5.5056 5.5056 5.6742 5.6742 6.3145 6.3145 6.6675 6.6675 9.7864 9.7864 10.7572 10.7572 12.2692 12.2692 k = 0.0729-0.1137-0.0694 ( 2678 PWs) bands (ev): -7.6680 -7.6680 -6.7156 -6.7156 0.6683 0.6683 3.3128 3.3128 3.6412 3.6412 4.2370 4.2370 4.8232 4.8232 4.9473 4.9473 5.0424 5.0424 5.4686 5.4686 5.6635 5.6635 6.3044 6.3044 6.6398 6.6398 9.8567 9.8567 10.8299 10.8299 12.2092 12.2092 k = 0.0833-0.1300-0.0793 ( 2680 PWs) bands (ev): -7.6555 -7.6555 -6.7094 -6.7094 0.6860 0.6860 3.2909 3.2909 3.6302 3.6302 4.1869 4.1869 4.7971 4.7971 4.9459 4.9459 5.0364 5.0364 5.4312 5.4312 5.6530 5.6530 6.2929 6.2929 6.6111 6.6111 9.9327 9.9327 10.9063 10.9063 12.1518 12.1518 k = 0.0938-0.1462-0.0893 ( 2676 PWs) bands (ev): -7.6415 -7.6415 -6.7024 -6.7024 0.7060 0.7060 3.2653 3.2653 3.6190 3.6190 4.1302 4.1302 4.7658 4.7658 4.9426 4.9426 5.0298 5.0298 5.3958 5.3958 5.6422 5.6422 6.2805 6.2805 6.5823 6.5823 10.0126 10.0126 10.9828 10.9828 12.1018 12.1018 k = 0.1042-0.1625-0.0992 ( 2672 PWs) bands (ev): -7.6259 -7.6259 -6.6947 -6.6947 0.7282 0.7282 3.2357 3.2357 3.6078 3.6078 4.0669 4.0669 4.7294 4.7294 4.9370 4.9370 5.0219 5.0219 5.3643 5.3643 5.6308 5.6308 6.2675 6.2675 6.5541 6.5541 10.0941 10.0941 11.0549 11.0549 12.0645 12.0645 k = 0.1146-0.1787-0.1091 ( 2672 PWs) bands (ev): -7.6087 -7.6087 -6.6863 -6.6863 0.7526 0.7526 3.2021 3.2021 3.5964 3.5964 3.9972 3.9972 4.6889 4.6889 4.9288 4.9288 5.0121 5.0121 5.3379 5.3379 5.6187 5.6187 6.2543 6.2543 6.5271 6.5271 10.1751 10.1751 11.1175 11.1175 12.0460 12.0460 k = 0.1250-0.1950-0.1190 ( 2675 PWs) bands (ev): -7.5901 -7.5901 -6.6772 -6.6772 0.7791 0.7791 3.1646 3.1646 3.5848 3.5848 3.9218 3.9218 4.6451 4.6451 4.9172 4.9172 5.0005 5.0005 5.3170 5.3170 5.6060 5.6060 6.2413 6.2413 6.5016 6.5016 10.2525 10.2525 11.1661 11.1661 12.0519 12.0519 k = 0.1354-0.2112-0.1289 ( 2679 PWs) bands (ev): -7.5700 -7.5700 -6.6675 -6.6675 0.8077 0.8077 3.1232 3.1232 3.5722 3.5722 3.8419 3.8419 4.5990 4.5990 4.9011 4.9011 4.9882 4.9882 5.3017 5.3017 5.5928 5.5928 6.2287 6.2287 6.4778 6.4778 10.3231 10.3231 11.1995 11.1995 12.0849 12.0849 k = 0.1458-0.2274-0.1388 ( 2675 PWs) bands (ev): -7.5485 -7.5485 -6.6573 -6.6573 0.8382 0.8382 3.0782 3.0782 3.5566 3.5566 3.7598 3.7598 4.5516 4.5516 4.8793 4.8793 4.9765 4.9765 5.2914 5.2914 5.5793 5.5793 6.2167 6.2167 6.4560 6.4560 10.3829 10.3829 11.2211 11.2211 12.1435 12.1435 k = 0.1562-0.2437-0.1488 ( 2676 PWs) bands (ev): -7.5256 -7.5256 -6.6466 -6.6466 0.8706 0.8706 3.0297 3.0297 3.5327 3.5327 3.6818 3.6818 4.5034 4.5034 4.8517 4.8517 4.9664 4.9664 5.2849 5.2849 5.5658 5.5658 6.2053 6.2053 6.4363 6.4363 10.4279 10.4279 11.2380 11.2380 12.2223 12.2223 k = 0.1667-0.2599-0.1587 ( 2676 PWs) bands (ev): -7.5014 -7.5014 -6.6354 -6.6354 0.9047 0.9047 2.9778 2.9778 3.4874 3.4874 3.6219 3.6219 4.4549 4.4549 4.8189 4.8189 4.9579 4.9579 5.2814 5.2814 5.5523 5.5523 6.1946 6.1946 6.4185 6.4185 10.4545 10.4545 11.2575 11.2575 12.3146 12.3146 k = 0.1771-0.2762-0.1686 ( 2678 PWs) bands (ev): -7.4759 -7.4759 -6.6238 -6.6238 0.9406 0.9406 2.9228 2.9228 3.4130 3.4130 3.5885 3.5885 4.4064 4.4064 4.7822 4.7822 4.9506 4.9506 5.2799 5.2799 5.5390 5.5390 6.1844 6.1844 6.4027 6.4027 10.4614 10.4614 11.2844 11.2844 12.4136 12.4136 k = 0.1875-0.2924-0.1785 ( 2677 PWs) bands (ev): -7.4491 -7.4491 -6.6118 -6.6118 0.9779 0.9779 2.8647 2.8647 3.3219 3.3219 3.5702 3.5702 4.3579 4.3579 4.7430 4.7430 4.9442 4.9442 5.2798 5.2798 5.5259 5.5259 6.1747 6.1747 6.3888 6.3888 10.4498 10.4498 11.3197 11.3197 12.5128 12.5128 k = 0.1979-0.3087-0.1884 ( 2675 PWs) bands (ev): -7.4212 -7.4212 -6.5996 -6.5996 1.0165 1.0165 2.8038 2.8038 3.2246 3.2246 3.5575 3.5575 4.3097 4.3097 4.7021 4.7021 4.9385 4.9385 5.2804 5.2804 5.5131 5.5131 6.1653 6.1653 6.3766 6.3766 10.4229 10.4229 11.3610 11.3610 12.6057 12.6057 k = 0.2083-0.3249-0.1983 ( 2673 PWs) bands (ev): -7.3922 -7.3922 -6.5872 -6.5872 1.0563 1.0563 2.7401 2.7401 3.1253 3.1253 3.5472 3.5472 4.2618 4.2618 4.6606 4.6606 4.9331 4.9331 5.2814 5.2814 5.5005 5.5005 6.1564 6.1564 6.3661 6.3661 10.3847 10.3847 11.4045 11.4045 12.6852 12.6852 k = 0.2188-0.3412-0.2083 ( 2675 PWs) bands (ev): -7.3622 -7.3622 -6.5747 -6.5747 1.0969 1.0969 2.6738 2.6738 3.0263 3.0263 3.5378 3.5378 4.2141 4.2141 4.6191 4.6191 4.9281 4.9281 5.2823 5.2823 5.4882 5.4882 6.1477 6.1477 6.3569 6.3569 10.3388 10.3388 11.4465 11.4465 12.7433 12.7433 k = 0.2292-0.3574-0.2182 ( 2678 PWs) bands (ev): -7.3313 -7.3313 -6.5621 -6.5621 1.1380 1.1380 2.6048 2.6048 2.9292 2.9292 3.5290 3.5290 4.1668 4.1668 4.5782 4.5782 4.9232 4.9232 5.2829 5.2829 5.4761 5.4761 6.1393 6.1393 6.3488 6.3488 10.2879 10.2879 11.4833 11.4833 12.7737 12.7737 k = 0.2396-0.3737-0.2281 ( 2678 PWs) bands (ev): -7.2994 -7.2994 -6.5495 -6.5495 1.1793 1.1793 2.5333 2.5333 2.8353 2.8353 3.5203 3.5203 4.1198 4.1198 4.5383 4.5383 4.9186 4.9186 5.2829 5.2829 5.4644 5.4644 6.1312 6.1312 6.3417 6.3417 10.2343 10.2343 11.5120 11.5120 12.7758 12.7758 k = 0.2500-0.3899-0.2380 ( 2678 PWs) bands (ev): -7.2668 -7.2668 -6.5371 -6.5371 1.2200 1.2200 2.4598 2.4598 2.7456 2.7456 3.5117 3.5117 4.0732 4.0732 4.4997 4.4997 4.9140 4.9140 5.2822 5.2822 5.4531 5.4531 6.1234 6.1234 6.3354 6.3354 10.1794 10.1794 11.5303 11.5303 12.7552 12.7552 k = 0.2604-0.4062-0.2479 ( 2676 PWs) bands (ev): -7.2334 -7.2334 -6.5249 -6.5249 1.2597 1.2597 2.3847 2.3847 2.6610 2.6610 3.5030 3.5030 4.0271 4.0271 4.4628 4.4628 4.9097 4.9097 5.2805 5.2805 5.4422 5.4422 6.1158 6.1158 6.3295 6.3295 10.1244 10.1244 11.5367 11.5367 12.7200 12.7200 k = 0.2708-0.4224-0.2578 ( 2674 PWs) bands (ev): -7.1994 -7.1994 -6.5130 -6.5130 1.2972 1.2972 2.3092 2.3092 2.5821 2.5821 3.4941 3.4941 3.9816 3.9816 4.4275 4.4275 4.9054 4.9054 5.2777 5.2777 5.4319 5.4319 6.1086 6.1086 6.3241 6.3241 10.0701 10.0701 11.5305 11.5305 12.6771 12.6771 k = 0.2812-0.4386-0.2678 ( 2674 PWs) bands (ev): -7.1649 -7.1649 -6.5015 -6.5015 1.3313 1.3313 2.2345 2.2345 2.5093 2.5093 3.4849 3.4849 3.9367 3.9367 4.3942 4.3942 4.9013 4.9013 5.2736 5.2736 5.4222 5.4222 6.1016 6.1016 6.3190 6.3190 10.0171 10.0171 11.5119 11.5119 12.6317 12.6317 k = 0.2917-0.4549-0.2777 ( 2672 PWs) bands (ev): -7.1300 -7.1300 -6.4905 -6.4905 1.3604 1.3604 2.1624 2.1624 2.4434 2.4434 3.4755 3.4755 3.8924 3.8924 4.3628 4.3628 4.8973 4.8973 5.2683 5.2683 5.4130 5.4130 6.0949 6.0949 6.3140 6.3140 9.9658 9.9658 11.4816 11.4816 12.5873 12.5873 k = 0.3021-0.4711-0.2876 ( 2668 PWs) bands (ev): -7.0948 -7.0948 -6.4800 -6.4800 1.3822 1.3822 2.0949 2.0949 2.3849 2.3849 3.4658 3.4658 3.8489 3.8489 4.3334 4.3334 4.8934 4.8934 5.2619 5.2619 5.4043 5.4043 6.0885 6.0885 6.3092 6.3092 9.9166 9.9166 11.4411 11.4411 12.5462 12.5462 k = 0.3125-0.4874-0.2975 ( 2668 PWs) bands (ev): -7.0594 -7.0594 -6.4703 -6.4703 1.3944 1.3944 2.0334 2.0334 2.3352 2.3352 3.4558 3.4558 3.8063 3.8063 4.3059 4.3059 4.8896 4.8896 5.2543 5.2543 5.3959 5.3959 6.0823 6.0823 6.3045 6.3045 9.8696 9.8696 11.3923 11.3923 12.5095 12.5095 k = 0.3229-0.5036-0.3074 ( 2666 PWs) bands (ev): -7.0238 -7.0238 -6.4614 -6.4614 1.3949 1.3949 1.9790 1.9790 2.2960 2.2960 3.4453 3.4453 3.7645 3.7645 4.2804 4.2804 4.8860 4.8860 5.2459 5.2459 5.3878 5.3878 6.0763 6.0763 6.2999 6.2999 9.8251 9.8251 11.3372 11.3372 12.4779 12.4779 k = 0.3333-0.5199-0.3174 ( 2664 PWs) bands (ev): -6.9883 -6.9883 -6.4534 -6.4534 1.3823 1.3823 1.9313 1.9313 2.2692 2.2692 3.4345 3.4345 3.7237 3.7237 4.2568 4.2568 4.8825 4.8825 5.2368 5.2368 5.3798 5.3798 6.0706 6.0706 6.2954 6.2954 9.7833 9.7833 11.2778 11.2778 12.4516 12.4516 k = 0.3438-0.5361-0.3273 ( 2662 PWs) bands (ev): -6.9530 -6.9530 -6.4465 -6.4465 1.3573 1.3573 1.8885 1.8885 2.2564 2.2564 3.4230 3.4230 3.6840 3.6840 4.2352 4.2352 4.8791 4.8791 5.2272 5.2272 5.3716 5.3716 6.0652 6.0652 6.2911 6.2911 9.7441 9.7441 11.2158 11.2158 12.4305 12.4305 k = 0.3542-0.5524-0.3372 ( 2658 PWs) bands (ev): -6.9179 -6.9179 -6.4406 -6.4406 1.3223 1.3223 1.8484 1.8484 2.2578 2.2578 3.4109 3.4109 3.6455 3.6455 4.2153 4.2153 4.8759 4.8759 5.2173 5.2173 5.3633 5.3633 6.0600 6.0600 6.2869 6.2869 9.7076 9.7076 11.1529 11.1529 12.4144 12.4144 k = 0.3646-0.5686-0.3471 ( 2659 PWs) bands (ev): -6.8832 -6.8832 -6.4360 -6.4360 1.2804 1.2804 1.8095 1.8095 2.2720 2.2720 3.3978 3.3978 3.6087 3.6087 4.1973 4.1973 4.8729 4.8729 5.2073 5.2073 5.3548 5.3548 6.0551 6.0551 6.2829 6.2829 9.6739 9.6739 11.0904 11.0904 12.4031 12.4031 k = 0.3750-0.5849-0.3570 ( 2658 PWs) bands (ev): -6.8490 -6.8490 -6.4327 -6.4327 1.2345 1.2345 1.7712 1.7712 2.2969 2.2969 3.3834 3.3834 3.5738 3.5738 4.1810 4.1810 4.8700 4.8700 5.1973 5.1973 5.3459 5.3459 6.0505 6.0505 6.2791 6.2791 9.6429 9.6429 11.0295 11.0295 12.3964 12.3964 k = 0.3854-0.6011-0.3669 ( 2658 PWs) bands (ev): -6.8154 -6.8154 -6.4308 -6.4308 1.1873 1.1873 1.7339 1.7339 2.3298 2.3298 3.3671 3.3671 3.5413 3.5413 4.1663 4.1663 4.8673 4.8673 5.1876 5.1876 5.3368 5.3368 6.0463 6.0463 6.2756 6.2756 9.6147 9.6147 10.9710 10.9710 12.3941 12.3941 k = 0.3958-0.6174-0.3769 ( 2647 PWs) bands (ev): -6.7826 -6.7826 -6.4304 -6.4304 1.1405 1.1405 1.6980 1.6980 2.3684 2.3684 3.3484 3.3484 3.5120 3.5120 4.1532 4.1532 4.8648 4.8648 5.1783 5.1783 5.3278 5.3278 6.0425 6.0425 6.2724 6.2724 9.5891 9.5891 10.9158 10.9158 12.3959 12.3959 k = 0.4062-0.6336-0.3868 ( 2645 PWs) bands (ev): -6.7507 -6.7507 -6.4316 -6.4316 1.0956 1.0956 1.6641 1.6641 2.4109 2.4109 3.3267 3.3267 3.4865 3.4865 4.1417 4.1417 4.8624 4.8624 5.1694 5.1694 5.3187 5.3187 6.0391 6.0391 6.2695 6.2695 9.5663 9.5663 10.8644 10.8644 12.4017 12.4017 k = 0.4167-0.6499-0.3967 ( 2645 PWs) bands (ev): -6.7198 -6.7198 -6.4344 -6.4344 1.0536 1.0536 1.6327 1.6327 2.4557 2.4557 3.3017 3.3017 3.4652 3.4652 4.1316 4.1316 4.8603 4.8603 5.1610 5.1610 5.3097 5.3097 6.0361 6.0361 6.2668 6.2668 9.5460 9.5460 10.8174 10.8174 12.4111 12.4111 k = 0.4271-0.6661-0.4066 ( 2652 PWs) bands (ev): -6.6901 -6.6901 -6.4390 -6.4390 1.0153 1.0153 1.6042 1.6042 2.5016 2.5016 3.2738 3.2738 3.4478 3.4478 4.1229 4.1229 4.8583 4.8583 5.1532 5.1532 5.3012 5.3012 6.0333 6.0333 6.2645 6.2645 9.5283 9.5283 10.7751 10.7751 12.4238 12.4238 k = 0.4375-0.6823-0.4165 ( 2655 PWs) bands (ev): -6.6616 -6.6616 -6.4453 -6.4453 0.9812 0.9812 1.5790 1.5790 2.5473 2.5473 3.2439 3.2439 3.4341 3.4341 4.1155 4.1155 4.8566 4.8566 5.1462 5.1462 5.2933 5.2933 6.0310 6.0310 6.2625 6.2625 9.5131 9.5131 10.7379 10.7379 12.4396 12.4396 k = 0.4479-0.6986-0.4264 ( 2654 PWs) bands (ev): -6.6344 -6.6344 -6.4534 -6.4534 0.9518 0.9518 1.5572 1.5572 2.5916 2.5916 3.2129 3.2129 3.4235 3.4235 4.1094 4.1094 4.8552 4.8552 5.1401 5.1401 5.2863 5.2863 6.0292 6.0292 6.2608 6.2608 9.5003 9.5003 10.7060 10.7060 12.4579 12.4579 k = 0.4583-0.7148-0.4364 ( 2654 PWs) bands (ev): -6.6086 -6.6086 -6.4633 -6.4633 0.9273 0.9273 1.5391 1.5391 2.6331 2.6331 3.1824 3.1824 3.4153 3.4153 4.1045 4.1045 4.8540 4.8540 5.1348 5.1348 5.2802 5.2802 6.0277 6.0277 6.2594 6.2594 9.4900 9.4900 10.6796 10.6796 12.4778 12.4778 k = 0.4688-0.7311-0.4463 ( 2650 PWs) bands (ev): -6.5845 -6.5845 -6.4751 -6.4751 0.9080 0.9080 1.5249 1.5249 2.6700 2.6700 3.1541 3.1541 3.4093 3.4093 4.1007 4.1007 4.8530 4.8530 5.1307 5.1307 5.2754 5.2754 6.0266 6.0266 6.2584 6.2584 9.4819 9.4819 10.6590 10.6590 12.4980 12.4980 k = 0.4792-0.7473-0.4562 ( 2647 PWs) bands (ev): -6.5619 -6.5619 -6.4888 -6.4888 0.8941 0.8941 1.5147 1.5147 2.6999 2.6999 3.1304 3.1304 3.4052 3.4052 4.0980 4.0980 4.8524 4.8524 5.1276 5.1276 5.2718 5.2718 6.0258 6.0258 6.2577 6.2577 9.4762 9.4762 10.6442 10.6442 12.5166 12.5166 k = 0.4896-0.7636-0.4661 ( 2641 PWs) bands (ev): -6.5411 -6.5411 -6.5042 -6.5042 0.8857 0.8857 1.5085 1.5085 2.7198 2.7198 3.1143 3.1143 3.4028 3.4028 4.0964 4.0964 4.8520 4.8520 5.1258 5.1258 5.2697 5.2697 6.0254 6.0254 6.2572 6.2572 9.4728 9.4728 10.6352 10.6352 12.5303 12.5303 k = 0.5000-0.7798-0.4760 ( 2646 PWs) bands (ev): -6.5242 -6.5242 -6.5193 -6.5193 0.8829 0.8829 1.5065 1.5065 2.7268 2.7268 3.1085 3.1085 3.4020 3.4020 4.0959 4.0959 4.8518 4.8518 5.1252 5.1252 5.2689 5.2689 6.0252 6.0252 6.2570 6.2570 9.4717 9.4717 10.6322 10.6322 12.5355 12.5355 k = 0.5000-0.7798-0.4760 ( 2646 PWs) bands (ev): -6.5242 -6.5242 -6.5193 -6.5193 0.8829 0.8829 1.5065 1.5065 2.7268 2.7268 3.1085 3.1085 3.4020 3.4020 4.0959 4.0959 4.8518 4.8518 5.1252 5.1252 5.2689 5.2689 6.0252 6.0252 6.2570 6.2570 9.4717 9.4717 10.6322 10.6322 12.5355 12.5355 k = 0.5000-0.7687-0.4943 ( 2642 PWs) bands (ev): -6.5239 -6.5239 -6.5190 -6.5190 0.8839 0.8839 1.5071 1.5071 2.7267 2.7267 3.1069 3.1069 3.4015 3.4015 4.0881 4.0881 4.8554 4.8554 5.1255 5.1255 5.2692 5.2692 6.0252 6.0252 6.2544 6.2544 9.4765 9.4765 10.6408 10.6408 12.5354 12.5354 k = 0.5000-0.7576-0.5125 ( 2646 PWs) bands (ev): -6.5231 -6.5231 -6.5181 -6.5181 0.8867 0.8867 1.5092 1.5092 2.7265 2.7265 3.1023 3.1023 3.4001 3.4001 4.0655 4.0655 4.8656 4.8656 5.1262 5.1262 5.2701 5.2701 6.0252 6.0252 6.2467 6.2467 9.4908 9.4908 10.6665 10.6665 12.5351 12.5351 k = 0.5000-0.7464-0.5308 ( 2644 PWs) bands (ev): -6.5217 -6.5217 -6.5166 -6.5166 0.8915 0.8915 1.5125 1.5125 2.7259 2.7259 3.0943 3.0943 3.3979 3.3979 4.0298 4.0298 4.8810 4.8810 5.1275 5.1275 5.2715 5.2715 6.0251 6.0251 6.2344 6.2344 9.5142 9.5142 10.7086 10.7086 12.5345 12.5345 k = 0.5000-0.7353-0.5490 ( 2654 PWs) bands (ev): -6.5198 -6.5198 -6.5144 -6.5144 0.8981 0.8981 1.5171 1.5171 2.7249 2.7249 3.0831 3.0831 3.3949 3.3949 3.9834 3.9834 4.8997 4.8997 5.1293 5.1293 5.2734 5.2734 6.0245 6.0245 6.2182 6.2182 9.5459 9.5459 10.7667 10.7667 12.5332 12.5332 k = 0.5000-0.7241-0.5672 ( 2666 PWs) bands (ev): -6.5174 -6.5174 -6.5118 -6.5118 0.9065 0.9065 1.5230 1.5230 2.7233 2.7233 3.0682 3.0682 3.3915 3.3915 3.9289 3.9289 4.9202 4.9202 5.1314 5.1314 5.2758 5.2758 6.0231 6.0231 6.1991 6.1991 9.5850 9.5850 10.8395 10.8395 12.5310 12.5310 k = 0.5000-0.7130-0.5855 ( 2662 PWs) bands (ev): -6.5144 -6.5144 -6.5085 -6.5085 0.9168 0.9168 1.5302 1.5302 2.7207 2.7207 3.0496 3.0496 3.3878 3.3878 3.8687 3.8687 4.9410 4.9410 5.1341 5.1341 5.2789 5.2789 6.0204 6.0204 6.1787 6.1787 9.6304 9.6304 10.9260 10.9260 12.5274 12.5274 k = 0.5000-0.7019-0.6037 ( 2664 PWs) bands (ev): -6.5110 -6.5110 -6.5048 -6.5048 0.9288 0.9288 1.5384 1.5384 2.7167 2.7167 3.0272 3.0272 3.3841 3.3841 3.8052 3.8052 4.9611 4.9611 5.1372 5.1372 5.2825 5.2825 6.0155 6.0155 6.1585 6.1585 9.6806 9.6806 11.0248 11.0248 12.5219 12.5219 k = 0.5000-0.6907-0.6220 ( 2662 PWs) bands (ev): -6.5072 -6.5072 -6.5005 -6.5005 0.9424 0.9424 1.5478 1.5478 2.7108 2.7108 3.0008 3.0008 3.3803 3.3803 3.7404 3.7404 4.9799 4.9799 5.1407 5.1407 5.2865 5.2865 6.0073 6.0073 6.1403 6.1403 9.7339 9.7339 11.1342 11.1342 12.5140 12.5140 k = 0.5000-0.6796-0.6402 ( 2660 PWs) bands (ev): -6.5029 -6.5029 -6.4959 -6.4959 0.9577 0.9577 1.5581 1.5581 2.7025 2.7025 2.9704 2.9704 3.3766 3.3766 3.6767 3.6767 4.9970 4.9970 5.1445 5.1445 5.2909 5.2909 5.9951 5.9951 6.1257 6.1257 9.7886 9.7886 11.2525 11.2525 12.5032 12.5032 k = 0.5000-0.6685-0.6584 ( 2660 PWs) bands (ev): -6.4982 -6.4982 -6.4908 -6.4908 0.9744 0.9744 1.5692 1.5692 2.6910 2.6910 2.9361 2.9361 3.3726 3.3726 3.6160 3.6160 5.0122 5.0122 5.1486 5.1486 5.2956 5.2956 5.9790 5.9790 6.1153 6.1153 9.8426 9.8426 11.3774 11.3774 12.4894 12.4894 k = 0.5000-0.6573-0.6767 ( 2664 PWs) bands (ev): -6.4933 -6.4933 -6.4854 -6.4854 0.9925 0.9925 1.5811 1.5811 2.6754 2.6754 2.8983 2.8983 3.3682 3.3682 3.5608 3.5608 5.0253 5.0253 5.1529 5.1529 5.3005 5.3005 5.9600 5.9600 6.1087 6.1087 9.8940 9.8940 11.5058 11.5058 12.4733 12.4733 k = 0.5000-0.6462-0.6949 ( 2660 PWs) bands (ev): -6.4880 -6.4880 -6.4797 -6.4797 1.0118 1.0118 1.5935 1.5935 2.6550 2.6550 2.8575 2.8575 3.3625 3.3625 3.5133 3.5133 5.0366 5.0366 5.1575 5.1575 5.3055 5.3055 5.9398 5.9398 6.1049 6.1049 9.9408 9.9408 11.6334 11.6334 12.4570 12.4570 k = 0.5000-0.6351-0.7132 ( 2660 PWs) bands (ev): -6.4825 -6.4825 -6.4738 -6.4738 1.0322 1.0322 1.6062 1.6062 2.6291 2.6291 2.8143 2.8143 3.3544 3.3544 3.4758 3.4758 5.0459 5.0459 5.1621 5.1621 5.3105 5.3105 5.9197 5.9197 6.1030 6.1030 9.9810 9.9810 11.7528 11.7528 12.4459 12.4459 k = 0.5000-0.6239-0.7314 ( 2658 PWs) bands (ev): -6.4767 -6.4767 -6.4677 -6.4677 1.0533 1.0533 1.6189 1.6189 2.5972 2.5972 2.7698 2.7698 3.3433 3.3433 3.4501 3.4501 5.0536 5.0536 5.1668 5.1668 5.3154 5.3154 5.9008 5.9008 6.1023 6.1023 10.0132 10.0132 11.8518 11.8518 12.4504 12.4504 k = 0.5000-0.6128-0.7496 ( 2656 PWs) bands (ev): -6.4709 -6.4709 -6.4616 -6.4616 1.0750 1.0750 1.6314 1.6314 2.5597 2.5597 2.7248 2.7248 3.3303 3.3303 3.4351 3.4351 5.0597 5.0597 5.1714 5.1714 5.3200 5.3200 5.8841 5.8841 6.1023 6.1023 10.0362 10.0362 11.9139 11.9139 12.4851 12.4851 k = 0.5000-0.6017-0.7679 ( 2656 PWs) bands (ev): -6.4650 -6.4650 -6.4554 -6.4554 1.0969 1.0969 1.6431 1.6431 2.5173 2.5173 2.6803 2.6803 3.3179 3.3179 3.4282 3.4282 5.0644 5.0644 5.1758 5.1758 5.3243 5.3243 5.8698 5.8698 6.1026 6.1026 10.0491 10.0491 11.9297 11.9297 12.5574 12.5574 k = 0.5000-0.5905-0.7861 ( 2654 PWs) bands (ev): -6.4590 -6.4590 -6.4494 -6.4494 1.1185 1.1185 1.6538 1.6538 2.4715 2.4715 2.6371 2.6371 3.3083 3.3083 3.4263 3.4263 5.0680 5.0680 5.1801 5.1801 5.3282 5.3282 5.8585 5.8585 6.1031 6.1031 10.0518 10.0518 11.9061 11.9061 12.6541 12.6541 k = 0.5000-0.5794-0.8044 ( 2656 PWs) bands (ev): -6.4531 -6.4531 -6.4435 -6.4435 1.1395 1.1395 1.6628 1.6628 2.4245 2.4245 2.5956 2.5956 3.3026 3.3026 3.4276 3.4276 5.0705 5.0705 5.1839 5.1839 5.3315 5.3315 5.8502 5.8502 6.1036 6.1036 10.0445 10.0445 11.8569 11.8569 12.7163 12.7163 k = 0.5000-0.5683-0.8226 ( 2656 PWs) bands (ev): -6.4474 -6.4474 -6.4378 -6.4378 1.1591 1.1591 1.6696 1.6696 2.3781 2.3781 2.5567 2.5567 3.3008 3.3008 3.4312 3.4312 5.0721 5.0721 5.1875 5.1875 5.3343 5.3343 5.8451 5.8451 6.1041 6.1041 10.0280 10.0280 11.7922 11.7922 12.7213 12.7213 k = 0.5000-0.5571-0.8408 ( 2654 PWs) bands (ev): -6.4418 -6.4418 -6.4325 -6.4325 1.1767 1.1767 1.6738 1.6738 2.3343 2.3343 2.5210 2.5210 3.3026 3.3026 3.4365 3.4365 5.0729 5.0729 5.1906 5.1906 5.3365 5.3365 5.8430 5.8430 6.1045 6.1045 10.0033 10.0033 11.7183 11.7183 12.7209 12.7209 k = 0.5000-0.5460-0.8591 ( 2654 PWs) bands (ev): -6.4365 -6.4365 -6.4276 -6.4276 1.1915 1.1915 1.6749 1.6749 2.2948 2.2948 2.4896 2.4896 3.3073 3.3073 3.4433 3.4433 5.0732 5.0732 5.1931 5.1931 5.3381 5.3381 5.8440 5.8440 6.1047 6.1047 9.9716 9.9716 11.6389 11.6389 12.7222 12.7222 k = 0.5000-0.5349-0.8773 ( 2658 PWs) bands (ev): -6.4315 -6.4315 -6.4232 -6.4232 1.2026 1.2026 1.6728 1.6728 2.2608 2.2608 2.4634 2.4634 3.3144 3.3144 3.4514 3.4514 5.0729 5.0729 5.1952 5.1952 5.3390 5.3390 5.8476 5.8476 6.1047 6.1047 9.9343 9.9343 11.5565 11.5565 12.7257 12.7257 k = 0.5000-0.5237-0.8956 ( 2654 PWs) bands (ev): -6.4269 -6.4269 -6.4194 -6.4194 1.2092 1.2092 1.6676 1.6676 2.2331 2.2331 2.4434 2.4434 3.3235 3.3235 3.4606 3.4606 5.0723 5.0723 5.1968 5.1968 5.3393 5.3393 5.8538 5.8538 6.1045 6.1045 9.8927 9.8927 11.4728 11.4728 12.7309 12.7309 k = 0.5000-0.5126-0.9138 ( 2650 PWs) bands (ev): -6.4228 -6.4228 -6.4164 -6.4164 1.2107 1.2107 1.6596 1.6596 2.2122 2.2122 2.4301 2.4301 3.3340 3.3340 3.4710 3.4710 5.0715 5.0715 5.1980 5.1980 5.3391 5.3391 5.8622 5.8622 6.1040 6.1040 9.8482 9.8482 11.3892 11.3892 12.7373 12.7373 k = 0.5000-0.5014-0.9321 ( 2646 PWs) bands (ev): -6.4193 -6.4193 -6.4141 -6.4141 1.2068 1.2068 1.6494 1.6494 2.1986 2.1986 2.4240 2.4240 3.3456 3.3456 3.4825 3.4825 5.0705 5.0705 5.1987 5.1987 5.3383 5.3383 5.8725 5.8725 6.1034 6.1034 9.8019 9.8019 11.3067 11.3067 12.7443 12.7443 k = 0.5000-0.4903-0.9503 ( 2652 PWs) bands (ev): -6.4164 -6.4164 -6.4127 -6.4127 1.1976 1.1976 1.6372 1.6372 2.1923 2.1923 2.4247 2.4247 3.3580 3.3580 3.4950 3.4950 5.0694 5.0694 5.1988 5.1988 5.3369 5.3369 5.8842 5.8842 6.1025 6.1025 9.7548 9.7548 11.2263 11.2263 12.7514 12.7514 k = 0.5000-0.4792-0.9685 ( 2652 PWs) bands (ev): -6.4142 -6.4142 -6.4123 -6.4123 1.1839 1.1839 1.6234 1.6234 2.1936 2.1936 2.4319 2.4319 3.3709 3.3709 3.5084 3.5084 5.0684 5.0684 5.1986 5.1986 5.3350 5.3350 5.8971 5.8971 6.1015 6.1015 9.7081 9.7081 11.1485 11.1485 12.7580 12.7580 k = 0.5000-0.4680-0.9868 ( 2650 PWs) bands (ev): -6.4135 -6.4135 -6.4122 -6.4122 1.1666 1.1666 1.6083 1.6083 2.2023 2.2023 2.4448 2.4448 3.3840 3.3840 3.5229 3.5229 5.0675 5.0675 5.1979 5.1979 5.3328 5.3328 5.9108 5.9108 6.1004 6.1004 9.6625 9.6625 11.0742 11.0742 12.7637 12.7637 k = 0.5000-0.4569-1.0050 ( 2650 PWs) bands (ev): -6.4151 -6.4151 -6.4118 -6.4118 1.1470 1.1470 1.5921 1.5921 2.2182 2.2182 2.4626 2.4626 3.3970 3.3970 3.5382 3.5382 5.0669 5.0669 5.1967 5.1967 5.3301 5.3301 5.9248 5.9248 6.0992 6.0992 9.6188 9.6188 11.0039 11.0039 12.7679 12.7679 k = 0.5000-0.4458-1.0233 ( 2648 PWs) bands (ev): -6.4182 -6.4182 -6.4120 -6.4120 1.1263 1.1263 1.5752 1.5752 2.2405 2.2405 2.4846 2.4846 3.4099 3.4099 3.5543 3.5543 5.0666 5.0666 5.1950 5.1950 5.3272 5.3272 5.9390 5.9390 6.0979 6.0979 9.5776 9.5776 10.9380 10.9380 12.7705 12.7705 k = 0.5000-0.4346-1.0415 ( 2652 PWs) bands (ev): -6.4225 -6.4225 -6.4132 -6.4132 1.1056 1.1056 1.5582 1.5582 2.2687 2.2687 2.5101 2.5101 3.4224 3.4224 3.5714 3.5714 5.0667 5.0667 5.1928 5.1928 5.3239 5.3239 5.9528 5.9528 6.0968 6.0968 9.5395 9.5395 10.8771 10.8771 12.7709 12.7709 k = 0.8137-0.3427-0.8626 ( 2652 PWs) bands (ev): -6.4225 -6.4225 -6.4132 -6.4132 1.1056 1.1056 1.5582 1.5582 2.2687 2.2687 2.5101 2.5101 3.4224 3.4224 3.5714 3.5714 5.0667 5.0667 5.1928 5.1928 5.3239 5.3239 5.9529 5.9529 6.0967 6.0967 9.5395 9.5395 10.8771 10.8771 12.7709 12.7709 k = 0.8075-0.3331-0.8439 ( 2652 PWs) bands (ev): -6.4283 -6.4283 -6.4154 -6.4154 1.0854 1.0854 1.5412 1.5412 2.3026 2.3026 2.5391 2.5391 3.4346 3.4346 3.5896 3.5896 5.0674 5.0674 5.1900 5.1900 5.3205 5.3205 5.9664 5.9664 6.0957 6.0957 9.5043 9.5043 10.8203 10.8203 12.7688 12.7688 k = 0.8014-0.3235-0.8253 ( 2650 PWs) bands (ev): -6.4356 -6.4356 -6.4187 -6.4187 1.0672 1.0672 1.5253 1.5253 2.3409 2.3409 2.5705 2.5705 3.4459 3.4459 3.6088 3.6088 5.0688 5.0688 5.1866 5.1866 5.3170 5.3170 5.9789 5.9789 6.0950 6.0950 9.4732 9.4732 10.7695 10.7695 12.7641 12.7641 k = 0.7952-0.3139-0.8066 ( 2646 PWs) bands (ev): -6.4444 -6.4444 -6.4231 -6.4231 1.0517 1.0517 1.5110 1.5110 2.3827 2.3827 2.6040 2.6040 3.4563 3.4563 3.6288 3.6288 5.0708 5.0708 5.1827 5.1827 5.3135 5.3135 5.9901 5.9901 6.0947 6.0947 9.4466 9.4466 10.7251 10.7251 12.7566 12.7566 k = 0.7891-0.3043-0.7879 ( 2642 PWs) bands (ev): -6.4548 -6.4548 -6.4286 -6.4286 1.0393 1.0393 1.4988 1.4988 2.4273 2.4273 2.6392 2.6392 3.4654 3.4654 3.6497 3.6497 5.0736 5.0736 5.1781 5.1781 5.3101 5.3101 5.9998 5.9998 6.0950 6.0950 9.4247 9.4247 10.6874 10.6874 12.7464 12.7464 k = 0.7829-0.2947-0.7693 ( 2644 PWs) bands (ev): -6.4666 -6.4666 -6.4353 -6.4353 1.0307 1.0307 1.4892 1.4892 2.4740 2.4740 2.6758 2.6758 3.4732 3.4732 3.6716 3.6716 5.0773 5.0773 5.1728 5.1728 5.3070 5.3070 6.0077 6.0077 6.0957 6.0957 9.4079 9.4079 10.6567 10.6567 12.7334 12.7334 k = 0.7768-0.2852-0.7506 ( 2650 PWs) bands (ev): -6.4800 -6.4800 -6.4432 -6.4432 1.0259 1.0259 1.4823 1.4823 2.5222 2.5222 2.7135 2.7135 3.4795 3.4795 3.6945 3.6945 5.0817 5.0817 5.1671 5.1671 5.3040 5.3040 6.0138 6.0138 6.0970 6.0970 9.3962 9.3962 10.6332 10.6332 12.7181 12.7181 k = 0.7706-0.2756-0.7319 ( 2652 PWs) bands (ev): -6.4950 -6.4950 -6.4522 -6.4522 1.0254 1.0254 1.4786 1.4786 2.5713 2.5713 2.7522 2.7522 3.4842 3.4842 3.7183 3.7183 5.0867 5.0867 5.1610 5.1610 5.3015 5.3015 6.0183 6.0183 6.0987 6.0987 9.3898 9.3898 10.6172 10.6172 12.7007 12.7007 k = 0.7645-0.2660-0.7133 ( 2656 PWs) bands (ev): -6.5115 -6.5115 -6.4625 -6.4625 1.0293 1.0293 1.4781 1.4781 2.6209 2.6209 2.7917 2.7917 3.4874 3.4874 3.7431 3.7431 5.0922 5.0922 5.1549 5.1549 5.2993 5.2993 6.0212 6.0212 6.1007 6.1007 9.3887 9.3887 10.6087 10.6087 12.6816 12.6816 k = 0.7583-0.2564-0.6946 ( 2658 PWs) bands (ev): -6.5294 -6.5294 -6.4739 -6.4739 1.0376 1.0376 1.4811 1.4811 2.6705 2.6705 2.8319 2.8319 3.4891 3.4891 3.7687 3.7687 5.0974 5.0974 5.1495 5.1495 5.2977 5.2977 6.0229 6.0229 6.1027 6.1027 9.3930 9.3930 10.6078 10.6078 12.6613 12.6613 k = 0.7522-0.2468-0.6759 ( 2654 PWs) bands (ev): -6.5488 -6.5488 -6.4864 -6.4864 1.0503 1.0503 1.4875 1.4875 2.7197 2.7197 2.8726 2.8726 3.4894 3.4894 3.7952 3.7952 5.1010 5.1010 5.1462 5.1462 5.2967 5.2967 6.0237 6.0237 6.1047 6.1047 9.4026 9.4026 10.6145 10.6145 12.6404 12.6404 k = 0.7460-0.2372-0.6573 ( 2652 PWs) bands (ev): -6.5695 -6.5695 -6.5001 -6.5001 1.0675 1.0675 1.4974 1.4974 2.7679 2.7679 2.9137 2.9137 3.4886 3.4886 3.8225 3.8225 5.1012 5.1012 5.1466 5.1466 5.2963 5.2963 6.0236 6.0236 6.1066 6.1066 9.4174 9.4174 10.6289 10.6289 12.6194 12.6194 k = 0.7399-0.2276-0.6386 ( 2652 PWs) bands (ev): -6.5915 -6.5915 -6.5148 -6.5148 1.0890 1.0890 1.5109 1.5109 2.8150 2.8150 2.9550 2.9550 3.4869 3.4869 3.8503 3.8503 5.0977 5.0977 5.1512 5.1512 5.2968 5.2968 6.0228 6.0228 6.1084 6.1084 9.4375 9.4375 10.6509 10.6509 12.5989 12.5989 k = 0.7337-0.2180-0.6199 ( 2650 PWs) bands (ev): -6.6148 -6.6148 -6.5306 -6.5306 1.1148 1.1148 1.5279 1.5279 2.8606 2.8606 2.9964 2.9964 3.4847 3.4847 3.8785 3.8785 5.0913 5.0913 5.1586 5.1586 5.2984 5.2984 6.0215 6.0215 6.1105 6.1105 9.4626 9.4626 10.6804 10.6804 12.5794 12.5794 k = 0.7276-0.2084-0.6013 ( 2652 PWs) bands (ev): -6.6392 -6.6392 -6.5473 -6.5473 1.1446 1.1446 1.5482 1.5482 2.9043 2.9043 3.0375 3.0375 3.4825 3.4825 3.9070 3.9070 5.0835 5.0835 5.1673 5.1673 5.3014 5.3014 6.0195 6.0195 6.1129 6.1129 9.4926 9.4926 10.7171 10.7171 12.5614 12.5614 k = 0.7214-0.1988-0.5826 ( 2650 PWs) bands (ev): -6.6646 -6.6646 -6.5649 -6.5649 1.1781 1.1781 1.5718 1.5718 2.9460 2.9460 3.0782 3.0782 3.4810 3.4810 3.9355 3.9355 5.0752 5.0752 5.1762 5.1762 5.3060 5.3060 6.0171 6.0171 6.1160 6.1160 9.5275 9.5275 10.7610 10.7610 12.5454 12.5454 k = 0.7153-0.1892-0.5639 ( 2652 PWs) bands (ev): -6.6910 -6.6910 -6.5833 -6.5833 1.2152 1.2152 1.5986 1.5986 2.9853 2.9853 3.1180 3.1180 3.4808 3.4808 3.9640 3.9640 5.0665 5.0665 5.1845 5.1845 5.3128 5.3128 6.0141 6.0141 6.1201 6.1201 9.5669 9.5669 10.8118 10.8118 12.5318 12.5318 k = 0.7091-0.1796-0.5453 ( 2654 PWs) bands (ev): -6.7182 -6.7182 -6.6025 -6.6025 1.2555 1.2555 1.6283 1.6283 3.0220 3.0220 3.1567 3.1567 3.4826 3.4826 3.9920 3.9920 5.0579 5.0579 5.1916 5.1916 5.3218 5.3218 6.0106 6.0106 6.1255 6.1255 9.6108 9.6108 10.8692 10.8692 12.5211 12.5211 k = 0.7030-0.1700-0.5266 ( 2652 PWs) bands (ev): -6.7461 -6.7461 -6.6224 -6.6224 1.2986 1.2986 1.6608 1.6608 3.0559 3.0559 3.1939 3.1939 3.4875 3.4875 4.0194 4.0194 5.0496 5.0496 5.1975 5.1975 5.3330 5.3330 6.0070 6.0070 6.1324 6.1324 9.6589 9.6589 10.9330 10.9330 12.5137 12.5137 k = 0.6968-0.1604-0.5079 ( 2654 PWs) bands (ev): -6.7746 -6.7746 -6.6429 -6.6429 1.3440 1.3440 1.6960 1.6960 3.0867 3.0867 3.2293 3.2293 3.4961 3.4961 4.0461 4.0461 5.0416 5.0416 5.2021 5.2021 5.3463 5.3463 6.0031 6.0031 6.1409 6.1409 9.7111 9.7111 11.0028 11.0028 12.5098 12.5098 k = 0.6907-0.1509-0.4893 ( 2658 PWs) bands (ev): -6.8036 -6.8036 -6.6639 -6.6639 1.3912 1.3912 1.7336 1.7336 3.1143 3.1143 3.2628 3.2628 3.5092 3.5092 4.0717 4.0717 5.0340 5.0340 5.2058 5.2058 5.3610 5.3610 5.9994 5.9994 6.1513 6.1513 9.7670 9.7670 11.0784 11.0784 12.5098 12.5098 k = 0.6845-0.1413-0.4706 ( 2660 PWs) bands (ev): -6.8329 -6.8329 -6.6853 -6.6853 1.4397 1.4397 1.7734 1.7734 3.1390 3.1390 3.2942 3.2942 3.5270 3.5270 4.0961 4.0961 5.0270 5.0270 5.2088 5.2088 5.3768 5.3768 5.9960 5.9960 6.1636 6.1636 9.8265 9.8265 11.1594 11.1594 12.5138 12.5138 k = 0.6784-0.1317-0.4519 ( 2658 PWs) bands (ev): -6.8625 -6.8625 -6.7070 -6.7070 1.4887 1.4887 1.8152 1.8152 3.1613 3.1613 3.3236 3.3236 3.5497 3.5497 4.1192 4.1192 5.0206 5.0206 5.2117 5.2117 5.3931 5.3931 5.9931 5.9931 6.1779 6.1779 9.8893 9.8893 11.2455 11.2455 12.5222 12.5222 k = 0.6722-0.1221-0.4333 ( 2654 PWs) bands (ev): -6.8923 -6.8923 -6.7290 -6.7290 1.5376 1.5376 1.8588 1.8588 3.1821 3.1821 3.3510 3.3510 3.5766 3.5766 4.1409 4.1409 5.0148 5.0148 5.2147 5.2147 5.4094 5.4094 5.9910 5.9910 6.1943 6.1943 9.9551 9.9551 11.3362 11.3362 12.5349 12.5349 k = 0.6661-0.1125-0.4146 ( 2654 PWs) bands (ev): -6.9220 -6.9220 -6.7511 -6.7511 1.5855 1.5855 1.9039 1.9039 3.2025 3.2025 3.3763 3.3763 3.6073 3.6073 4.1612 4.1612 5.0097 5.0097 5.2180 5.2180 5.4252 5.4252 5.9899 5.9899 6.2127 6.2127 10.0238 10.0238 11.4311 11.4311 12.5520 12.5520 k = 0.6599-0.1029-0.3959 ( 2666 PWs) bands (ev): -6.9517 -6.9517 -6.7733 -6.7733 1.6318 1.6318 1.9505 1.9505 3.2238 3.2238 3.3995 3.3995 3.6407 3.6407 4.1802 4.1802 5.0051 5.0051 5.2218 5.2218 5.4402 5.4402 5.9900 5.9900 6.2332 6.2332 10.0950 10.0950 11.5298 11.5298 12.5733 12.5733 k = 0.6538-0.0933-0.3772 ( 2664 PWs) bands (ev): -6.9811 -6.9811 -6.7955 -6.7955 1.6757 1.6757 1.9983 1.9983 3.2472 3.2472 3.4207 3.4207 3.6763 3.6763 4.1982 4.1982 5.0011 5.0011 5.2263 5.2263 5.4542 5.4542 5.9917 5.9917 6.2556 6.2556 10.1685 10.1685 11.6316 11.6316 12.5982 12.5982 k = 0.6476-0.0837-0.3586 ( 2666 PWs) bands (ev): -7.0103 -7.0103 -6.8175 -6.8175 1.7163 1.7163 2.0470 2.0470 3.2736 3.2736 3.4398 3.4398 3.7130 3.7130 4.2157 4.2157 4.9977 4.9977 5.2315 5.2315 5.4671 5.4671 5.9950 5.9950 6.2798 6.2798 10.2439 10.2439 11.7359 11.7359 12.6249 12.6249 k = 0.6415-0.0741-0.3399 ( 2666 PWs) bands (ev): -7.0390 -7.0390 -6.8393 -6.8393 1.7532 1.7532 2.0964 2.0964 3.3038 3.3038 3.4569 3.4569 3.7500 3.7500 4.2332 4.2332 4.9949 4.9949 5.2373 5.2373 5.4786 5.4786 6.0003 6.0003 6.3056 6.3056 10.3210 10.3210 11.8417 11.8417 12.6449 12.6449 k = 0.6353-0.0645-0.3212 ( 2664 PWs) bands (ev): -7.0672 -7.0672 -6.8608 -6.8608 1.7859 1.7859 2.1461 2.1461 3.3381 3.3381 3.4722 3.4722 3.7866 3.7866 4.2514 4.2514 4.9925 4.9925 5.2434 5.2434 5.4888 5.4888 6.0079 6.0079 6.3329 6.3329 10.3992 10.3992 11.9473 11.9473 12.6241 12.6241 k = 0.6292-0.0549-0.3026 ( 2670 PWs) bands (ev): -7.0948 -7.0948 -6.8820 -6.8820 1.8142 1.8142 2.1960 2.1960 3.3766 3.3766 3.4859 3.4859 3.8217 3.8217 4.2714 4.2714 4.9905 4.9905 5.2496 5.2496 5.4976 5.4976 6.0178 6.0178 6.3613 6.3613 10.4782 10.4782 12.0496 12.0496 12.5613 12.5613 k = 0.6230-0.0453-0.2839 ( 2674 PWs) bands (ev): -7.1217 -7.1217 -6.9027 -6.9027 1.8380 1.8380 2.2456 2.2456 3.4181 3.4181 3.4988 3.4988 3.8549 3.8549 4.2939 4.2939 4.9889 4.9889 5.2556 5.2556 5.5053 5.5053 6.0304 6.0304 6.3906 6.3906 10.5575 10.5575 12.1405 12.1405 12.4979 12.4979 k = 0.6169-0.0357-0.2652 ( 2678 PWs) bands (ev): -7.1479 -7.1479 -6.9229 -6.9229 1.8574 1.8574 2.2946 2.2946 3.4595 3.4595 3.5137 3.5137 3.8858 3.8858 4.3198 4.3198 4.9876 4.9876 5.2609 5.2609 5.5118 5.5118 6.0459 6.0459 6.4205 6.4205 10.6365 10.6365 12.1960 12.1960 12.4656 12.4656 k = 0.6107-0.0261-0.2466 ( 2674 PWs) bands (ev): -7.1731 -7.1731 -6.9425 -6.9425 1.8726 1.8726 2.3428 2.3428 3.4903 3.4903 3.5398 3.5398 3.9149 3.9149 4.3497 4.3497 4.9866 4.9866 5.2651 5.2651 5.5175 5.5175 6.0645 6.0645 6.4509 6.4509 10.7143 10.7143 12.1826 12.1826 12.4982 12.4982 k = 0.6046-0.0166-0.2279 ( 2670 PWs) bands (ev): -7.1974 -7.1974 -6.9614 -6.9614 1.8840 1.8840 2.3899 2.3899 3.5045 3.5045 3.5813 3.5813 3.9432 3.9432 4.3836 4.3836 4.9859 4.9859 5.2679 5.2679 5.5224 5.5224 6.0861 6.0861 6.4814 6.4814 10.7901 10.7901 12.1199 12.1199 12.5747 12.5747 k = 0.5984-0.0070-0.2092 ( 2666 PWs) bands (ev): -7.2207 -7.2207 -6.9796 -6.9796 1.8921 1.8921 2.4357 2.4357 3.5113 3.5113 3.6265 3.6265 3.9732 3.9732 4.4212 4.4212 4.9854 4.9854 5.2688 5.2688 5.5266 5.5266 6.1109 6.1109 6.5119 6.5119 10.8627 10.8627 12.0386 12.0386 12.6621 12.6621 k = 0.5923 0.0026-0.1906 ( 2666 PWs) bands (ev): -7.2429 -7.2429 -6.9969 -6.9969 1.8973 1.8973 2.4800 2.4800 3.5150 3.5150 3.6682 3.6682 4.0075 4.0075 4.4619 4.4619 4.9851 4.9851 5.2675 5.2675 5.5302 5.5302 6.1384 6.1384 6.5422 6.5422 10.9307 10.9307 11.9495 11.9495 12.7443 12.7443 k = 0.5861 0.0122-0.1719 ( 2666 PWs) bands (ev): -7.2640 -7.2640 -7.0135 -7.0135 1.9000 1.9000 2.5227 2.5227 3.5166 3.5166 3.7026 3.7026 4.0489 4.0489 4.5050 4.5050 4.9850 4.9850 5.2639 5.2639 5.5332 5.5332 6.1686 6.1686 6.5724 6.5724 10.9924 10.9924 11.8564 11.8564 12.7862 12.7862 k = 0.5800 0.0218-0.1532 ( 2658 PWs) bands (ev): -7.2838 -7.2838 -7.0291 -7.0291 1.9007 1.9007 2.5637 2.5637 3.5166 3.5166 3.7279 3.7279 4.0987 4.0987 4.5496 4.5496 4.9852 4.9852 5.2580 5.2580 5.5356 5.5356 6.2009 6.2009 6.6024 6.6024 11.0461 11.0461 11.7611 11.7611 12.7477 12.7477 k = 0.5738 0.0314-0.1346 ( 2656 PWs) bands (ev): -7.3024 -7.3024 -7.0438 -7.0438 1.8999 1.8999 2.6028 2.6028 3.5153 3.5153 3.7443 3.7443 4.1563 4.1563 4.5948 4.5948 4.9855 4.9855 5.2497 5.2497 5.5374 5.5374 6.2345 6.2345 6.6325 6.6325 11.0896 11.0896 11.6646 11.6646 12.7041 12.7041 k = 0.5677 0.0410-0.1159 ( 2658 PWs) bands (ev): -7.3197 -7.3197 -7.0574 -7.0574 1.8978 1.8978 2.6399 2.6399 3.5128 3.5128 3.7537 3.7537 4.2199 4.2199 4.6398 4.6398 4.9861 4.9861 5.2391 5.2391 5.5385 5.5385 6.2685 6.2685 6.6626 6.6626 11.1213 11.1213 11.5681 11.5681 12.6703 12.6703 k = 0.5615 0.0506-0.0972 ( 2656 PWs) bands (ev): -7.3356 -7.3356 -7.0700 -7.0700 1.8949 1.8949 2.6749 2.6749 3.5092 3.5092 3.7578 3.7578 4.2870 4.2870 4.6840 4.6840 4.9870 4.9870 5.2266 5.2266 5.5389 5.5389 6.3021 6.3021 6.6929 6.6929 11.1400 11.1400 11.4730 11.4730 12.6499 12.6499 k = 0.5554 0.0602-0.0786 ( 2654 PWs) bands (ev): -7.3501 -7.3501 -7.0816 -7.0816 1.8915 1.8915 2.7077 2.7077 3.5047 3.5047 3.7584 3.7584 4.3556 4.3556 4.7262 4.7262 4.9882 4.9882 5.2124 5.2124 5.5385 5.5385 6.3341 6.3341 6.7237 6.7237 11.1451 11.1451 11.3810 11.3810 12.6439 12.6439 k = 0.5492 0.0698-0.0599 ( 2652 PWs) bands (ev): -7.3632 -7.3632 -7.0920 -7.0920 1.8878 1.8878 2.7379 2.7379 3.4996 3.4996 3.7568 3.7568 4.4240 4.4240 4.7659 4.7659 4.9895 4.9895 5.1970 5.1970 5.5373 5.5373 6.3635 6.3635 6.7547 6.7547 11.1368 11.1368 11.2949 11.2949 12.6514 12.6514 k = 0.5431 0.0794-0.0412 ( 2652 PWs) bands (ev): -7.3749 -7.3749 -7.1012 -7.1012 1.8840 1.8840 2.7656 2.7656 3.4940 3.4940 3.7539 3.7539 4.4908 4.4908 4.8019 4.8019 4.9908 4.9908 5.1810 5.1810 5.5354 5.5354 6.3897 6.3897 6.7857 6.7857 11.1140 11.1140 11.2194 11.2194 12.6702 12.6702 k = 0.5369 0.0890-0.0226 ( 2650 PWs) bands (ev): -7.3850 -7.3850 -7.1093 -7.1093 1.8804 1.8804 2.7903 2.7903 3.4881 3.4881 3.7505 3.7505 4.5549 4.5549 4.8332 4.8332 4.9915 4.9915 5.1655 5.1655 5.5328 5.5328 6.4122 6.4122 6.8160 6.8160 11.0738 11.0738 11.1621 11.1621 12.6969 12.6969 k = 0.5308 0.0986-0.0039 ( 2650 PWs) bands (ev): -7.3936 -7.3936 -7.1162 -7.1162 1.8770 1.8770 2.8119 2.8119 3.4824 3.4824 3.7470 3.7470 4.6154 4.6154 4.8591 4.8591 4.9903 4.9903 5.1519 5.1519 5.5297 5.5297 6.4306 6.4306 6.8446 6.8446 11.0206 11.0206 11.1232 11.1232 12.7277 12.7277 k = 0.5246 0.1082 0.0148 ( 2650 PWs) bands (ev): -7.4007 -7.4007 -7.1218 -7.1218 1.8742 1.8742 2.8301 2.8301 3.4770 3.4770 3.7438 3.7438 4.6715 4.6715 4.8790 4.8790 4.9853 4.9853 5.1421 5.1421 5.5264 5.5264 6.4452 6.4452 6.8704 6.8704 10.9674 10.9674 11.0944 11.0944 12.7583 12.7583 k = 0.5185 0.1177 0.0334 ( 2648 PWs) bands (ev): -7.4062 -7.4062 -7.1263 -7.1263 1.8718 1.8718 2.8447 2.8447 3.4724 3.4724 3.7411 3.7411 4.7222 4.7222 4.8931 4.8931 4.9750 4.9750 5.1370 5.1370 5.5232 5.5232 6.4561 6.4561 6.8922 6.8922 10.9219 10.9219 11.0717 11.0717 12.7839 12.7839 k = 0.5123 0.1273 0.0521 ( 2642 PWs) bands (ev): -7.4102 -7.4102 -7.1294 -7.1294 1.8701 1.8701 2.8553 2.8553 3.4689 3.4689 3.7391 3.7391 4.7659 4.7659 4.9021 4.9021 4.9599 4.9599 5.1358 5.1358 5.5204 5.5204 6.4636 6.4636 6.9087 6.9087 10.8876 10.8876 11.0549 11.0549 12.8003 12.8003 k = 0.5062 0.1369 0.0708 ( 2640 PWs) bands (ev): -7.4126 -7.4126 -7.1313 -7.1313 1.8690 1.8690 2.8617 2.8617 3.4667 3.4667 3.7379 3.7379 4.7988 4.7988 4.9063 4.9063 4.9443 4.9443 5.1364 5.1364 5.5186 5.5186 6.4679 6.4679 6.9190 6.9190 10.8665 10.8665 11.0445 11.0445 12.8069 12.8069 k = 0.5000 0.1465 0.0894 ( 2630 PWs) bands (ev): -7.4134 -7.4134 -7.1319 -7.1319 1.8687 1.8687 2.8639 2.8639 3.4660 3.4660 3.7375 3.7375 4.8122 4.8122 4.9071 4.9071 4.9373 4.9373 5.1369 5.1369 5.5179 5.5179 6.4694 6.4694 6.9226 6.9226 10.8593 10.8593 11.0409 11.0409 12.8082 12.8082 k = 0.5000 0.1465 0.0894 ( 2630 PWs) bands (ev): -7.4134 -7.4134 -7.1319 -7.1319 1.8687 1.8687 2.8639 2.8639 3.4660 3.4660 3.7375 3.7375 4.8122 4.8122 4.9071 4.9071 4.9373 4.9373 5.1369 5.1369 5.5179 5.5179 6.4694 6.4694 6.9226 6.9226 10.8593 10.8593 11.0409 11.0409 12.8082 12.8082 k = 0.4800 0.1407 0.0859 ( 2639 PWs) bands (ev): -7.4161 -7.4161 -7.1289 -7.1289 1.8563 1.8563 2.8776 2.8776 3.4657 3.4657 3.7373 3.7373 4.8134 4.8134 4.9072 4.9072 4.9373 4.9373 5.1370 5.1370 5.5187 5.5187 6.4690 6.4690 6.9220 6.9220 10.8573 10.8573 11.0366 11.0366 12.8066 12.8066 k = 0.4600 0.1348 0.0823 ( 2639 PWs) bands (ev): -7.4238 -7.4238 -7.1200 -7.1200 1.8215 1.8215 2.9165 2.9165 3.4652 3.4652 3.7366 3.7366 4.8170 4.8170 4.9075 4.9075 4.9372 4.9372 5.1377 5.1377 5.5211 5.5211 6.4677 6.4677 6.9204 6.9204 10.8514 10.8514 11.0238 11.0238 12.8018 12.8018 k = 0.4400 0.1289 0.0787 ( 2648 PWs) bands (ev): -7.4357 -7.4357 -7.1063 -7.1063 1.7688 1.7688 2.9758 2.9758 3.4644 3.4644 3.7356 3.7356 4.8231 4.8231 4.9080 4.9080 4.9371 4.9371 5.1389 5.1389 5.5250 5.5250 6.4655 6.4655 6.9177 6.9177 10.8416 10.8416 11.0024 11.0024 12.7939 12.7939 k = 0.4200 0.1231 0.0751 ( 2654 PWs) bands (ev): -7.4506 -7.4506 -7.0888 -7.0888 1.7037 1.7037 3.0496 3.0496 3.4637 3.4637 3.7341 3.7341 4.8312 4.8312 4.9089 4.9089 4.9369 4.9369 5.1407 5.1407 5.5304 5.5304 6.4625 6.4625 6.9139 6.9139 10.8282 10.8282 10.9723 10.9723 12.7831 12.7831 k = 0.4000 0.1172 0.0716 ( 2654 PWs) bands (ev): -7.4675 -7.4675 -7.0686 -7.0686 1.6307 1.6307 3.1327 3.1327 3.4635 3.4635 3.7324 3.7324 4.8413 4.8413 4.9105 4.9105 4.9368 4.9368 5.1433 5.1433 5.5372 5.5372 6.4587 6.4587 6.9092 6.9092 10.8112 10.8112 10.9340 10.9340 12.7698 12.7698 k = 0.3800 0.1114 0.0680 ( 2651 PWs) bands (ev): -7.4857 -7.4857 -7.0466 -7.0466 1.5532 1.5532 3.2202 3.2202 3.4653 3.4653 3.7303 3.7303 4.8527 4.8527 4.9132 4.9132 4.9366 4.9366 5.1466 5.1466 5.5453 5.5453 6.4542 6.4542 6.9035 6.9035 10.7899 10.7899 10.8885 10.8885 12.7543 12.7543 k = 0.3600 0.1055 0.0644 ( 2651 PWs) bands (ev): -7.5044 -7.5044 -7.0233 -7.0233 1.4737 1.4737 3.3052 3.3052 3.4732 3.4732 3.7279 3.7279 4.8644 4.8644 4.9177 4.9177 4.9365 4.9365 5.1510 5.1510 5.5547 5.5547 6.4491 6.4491 6.8970 6.8970 10.7618 10.7618 10.8393 10.8393 12.7370 12.7370 k = 0.3400 0.0996 0.0608 ( 2663 PWs) bands (ev): -7.5234 -7.5234 -6.9994 -6.9994 1.3938 1.3938 3.3719 3.3719 3.5008 3.5008 3.7252 3.7252 4.8747 4.8747 4.9255 4.9255 4.9362 4.9362 5.1567 5.1567 5.5652 5.5652 6.4432 6.4432 6.8896 6.8896 10.7196 10.7196 10.7945 10.7945 12.7183 12.7183 k = 0.3200 0.0938 0.0572 ( 2669 PWs) bands (ev): -7.5421 -7.5421 -6.9753 -6.9753 1.3150 1.3150 3.4025 3.4025 3.5645 3.5645 3.7223 3.7223 4.8822 4.8822 4.9359 4.9359 4.9376 4.9376 5.1643 5.1643 5.5766 5.5766 6.4368 6.4368 6.8814 6.8814 10.6583 10.6583 10.7605 10.7605 12.6985 12.6985 k = 0.3000 0.0879 0.0537 ( 2675 PWs) bands (ev): -7.5605 -7.5605 -6.9512 -6.9512 1.2380 1.2380 3.4108 3.4108 3.6489 3.6489 3.7193 3.7193 4.8869 4.8869 4.9357 4.9357 4.9535 4.9535 5.1744 5.1744 5.5889 5.5889 6.4299 6.4299 6.8727 6.8727 10.5834 10.5834 10.7333 10.7333 12.6780 12.6780 k = 0.2800 0.0821 0.0501 ( 2675 PWs) bands (ev): -7.5782 -7.5782 -6.9275 -6.9275 1.1637 1.1637 3.4116 3.4116 3.7162 3.7162 3.7379 3.7379 4.8896 4.8896 4.9355 4.9355 4.9715 4.9715 5.1880 5.1880 5.6018 5.6018 6.4227 6.4227 6.8634 6.8634 10.5003 10.5003 10.7089 10.7089 12.6573 12.6573 k = 0.2600 0.0762 0.0465 ( 2678 PWs) bands (ev): -7.5951 -7.5951 -6.9044 -6.9044 1.0926 1.0926 3.4097 3.4097 3.7131 3.7131 3.8258 3.8258 4.8911 4.8911 4.9354 4.9354 4.9897 4.9897 5.2059 5.2059 5.6152 5.6152 6.4151 6.4151 6.8536 6.8536 10.4120 10.4120 10.6861 10.6861 12.6365 12.6365 k = 0.2400 0.0703 0.0429 ( 2677 PWs) bands (ev): -7.6111 -7.6111 -6.8821 -6.8821 1.0252 1.0252 3.4067 3.4067 3.7099 3.7099 3.9101 3.9101 4.8919 4.8919 4.9352 4.9352 5.0069 5.0069 5.2290 5.2290 5.6288 5.6288 6.4073 6.4073 6.8436 6.8436 10.3207 10.3207 10.6644 10.6644 12.6162 12.6162 k = 0.2200 0.0645 0.0394 ( 2683 PWs) bands (ev): -7.6261 -7.6261 -6.8609 -6.8609 0.9620 0.9620 3.4032 3.4032 3.7068 3.7068 3.9892 3.9892 4.8923 4.8923 4.9349 4.9349 5.0218 5.0218 5.2579 5.2579 5.6426 5.6426 6.3994 6.3994 6.8335 6.8335 10.2279 10.2279 10.6439 10.6439 12.5965 12.5965 k = 0.2000 0.0586 0.0358 ( 2686 PWs) bands (ev): -7.6401 -7.6401 -6.8408 -6.8408 0.9032 0.9032 3.3994 3.3994 3.7037 3.7037 4.0622 4.0622 4.8923 4.8923 4.9348 4.9348 5.0340 5.0340 5.2922 5.2922 5.6561 5.6561 6.3915 6.3915 6.8234 6.8234 10.1354 10.1354 10.6246 10.6246 12.5777 12.5777 k = 0.1800 0.0527 0.0322 ( 2683 PWs) bands (ev): -7.6528 -7.6528 -6.8221 -6.8221 0.8491 0.8491 3.3957 3.3957 3.7009 3.7009 4.1284 4.1284 4.8922 4.8922 4.9346 4.9346 5.0438 5.0438 5.3312 5.3312 5.6693 5.6693 6.3837 6.3837 6.8134 6.8134 10.0448 10.0448 10.6067 10.6067 12.5600 12.5600 k = 0.1600 0.0469 0.0286 ( 2677 PWs) bands (ev): -7.6644 -7.6644 -6.8049 -6.8049 0.8001 0.8001 3.3922 3.3922 3.6982 3.6982 4.1875 4.1875 4.8920 4.8920 4.9346 4.9346 5.0514 5.0514 5.3734 5.3734 5.6820 5.6820 6.3761 6.3761 6.8039 6.8039 9.9577 9.9577 10.5904 10.5904 12.5437 12.5437 k = 0.1400 0.0410 0.0250 ( 2695 PWs) bands (ev): -7.6747 -7.6747 -6.7895 -6.7895 0.7563 0.7563 3.3888 3.3888 3.6957 3.6957 4.2391 4.2391 4.8915 4.8915 4.9343 4.9343 5.0571 5.0571 5.4171 5.4171 5.6938 5.6938 6.3689 6.3689 6.7948 6.7948 9.8758 9.8758 10.5757 10.5757 12.5289 12.5289 k = 0.1200 0.0352 0.0215 ( 2689 PWs) bands (ev): -7.6837 -7.6837 -6.7757 -6.7757 0.7179 0.7179 3.3858 3.3858 3.6935 3.6935 4.2834 4.2834 4.8910 4.8910 4.9343 4.9343 5.0615 5.0615 5.4603 5.4603 5.7046 5.7046 6.3622 6.3622 6.7865 6.7865 9.8005 9.8005 10.5628 10.5628 12.5158 12.5158 k = 0.1000 0.0293 0.0179 ( 2695 PWs) bands (ev): -7.6914 -7.6914 -6.7639 -6.7639 0.6852 0.6852 3.3831 3.3831 3.6915 3.6915 4.3204 4.3204 4.8905 4.8905 4.9341 4.9341 5.0648 5.0648 5.5013 5.5013 5.7142 5.7142 6.3562 6.3562 6.7792 6.7792 9.7335 9.7335 10.5516 10.5516 12.5044 12.5044 k = 0.0800 0.0234 0.0143 ( 2695 PWs) bands (ev): -7.6977 -7.6977 -6.7542 -6.7542 0.6582 0.6582 3.3809 3.3809 3.6899 3.6899 4.3503 4.3503 4.8900 4.8900 4.9341 4.9341 5.0672 5.0672 5.5380 5.5380 5.7223 5.7223 6.3509 6.3509 6.7729 6.7729 9.6763 9.6763 10.5424 10.5424 12.4951 12.4951 k = 0.0600 0.0176 0.0107 ( 2695 PWs) bands (ev): -7.7027 -7.7027 -6.7465 -6.7465 0.6371 0.6371 3.3791 3.3791 3.6886 3.6886 4.3734 4.3734 4.8896 4.8896 4.9340 4.9340 5.0689 5.0689 5.5687 5.5687 5.7288 5.7288 6.3466 6.3466 6.7678 6.7678 9.6301 9.6301 10.5352 10.5352 12.4877 12.4877 k = 0.0400 0.0117 0.0072 ( 2689 PWs) bands (ev): -7.7062 -7.7062 -6.7409 -6.7409 0.6219 0.6219 3.3778 3.3778 3.6877 3.6877 4.3897 4.3897 4.8893 4.8893 4.9340 4.9340 5.0702 5.0702 5.5919 5.5919 5.7336 5.7336 6.3434 6.3434 6.7641 6.7641 9.5963 9.5963 10.5300 10.5300 12.4823 12.4823 k = 0.0200 0.0059 0.0036 ( 2677 PWs) bands (ev): -7.7083 -7.7083 -6.7376 -6.7376 0.6128 0.6128 3.3771 3.3771 3.6872 3.6872 4.3994 4.3994 4.8891 4.8891 4.9341 4.9341 5.0709 5.0709 5.6063 5.6063 5.7365 5.7365 6.3414 6.3414 6.7619 6.7619 9.5756 9.5756 10.5269 10.5269 12.4791 12.4791 k = 0.0000 0.0000 0.0000 ( 2677 PWs) bands (ev): -7.7090 -7.7090 -6.7365 -6.7365 0.6098 0.6098 3.3768 3.3768 3.6870 3.6870 4.4026 4.4026 4.8890 4.8890 4.9341 4.9341 5.0710 5.0710 5.6112 5.6112 5.7375 5.7375 6.3408 6.3408 6.7611 6.7611 9.5686 9.5686 10.5258 10.5258 12.4780 12.4780 k = 0.0000 0.0000 0.0000 ( 2677 PWs) bands (ev): -7.7090 -7.7090 -6.7365 -6.7365 0.6098 0.6098 3.3768 3.3768 3.6870 3.6870 4.4026 4.4026 4.8890 4.8890 4.9341 4.9341 5.0710 5.0710 5.6112 5.6112 5.7375 5.7375 6.3408 6.3408 6.7611 6.7611 9.5686 9.5686 10.5258 10.5258 12.4780 12.4780 k = 0.0061-0.0096-0.0186 ( 2687 PWs) bands (ev): -7.7082 -7.7082 -6.7360 -6.7360 0.6109 0.6109 3.3756 3.3756 3.6858 3.6858 4.3991 4.3991 4.8880 4.8880 4.9346 4.9346 5.0702 5.0702 5.6090 5.6090 5.7341 5.7341 6.3401 6.3401 6.7579 6.7579 9.5752 9.5752 10.5331 10.5331 12.4749 12.4749 k = 0.0123-0.0191-0.0372 ( 2679 PWs) bands (ev): -7.7056 -7.7056 -6.7345 -6.7345 0.6144 0.6144 3.3719 3.3719 3.6824 3.6824 4.3886 4.3886 4.8850 4.8850 4.9365 4.9365 5.0678 5.0678 5.6020 5.6020 5.7247 5.7247 6.3380 6.3380 6.7488 6.7488 9.5947 9.5947 10.5547 10.5547 12.4577 12.4577 k = 0.0184-0.0287-0.0558 ( 2685 PWs) bands (ev): -7.7014 -7.7014 -6.7321 -6.7321 0.6201 0.6201 3.3655 3.3655 3.6768 3.6768 4.3712 4.3712 4.8796 4.8796 4.9391 4.9391 5.0639 5.0639 5.5892 5.5892 5.7110 5.7110 6.3346 6.3346 6.7339 6.7339 9.6266 9.6266 10.5899 10.5899 12.4221 12.4221 k = 0.0245-0.0382-0.0744 ( 2683 PWs) bands (ev): -7.6954 -7.6954 -6.7288 -6.7288 0.6282 0.6282 3.3565 3.3565 3.6694 3.6694 4.3470 4.3470 4.8712 4.8712 4.9425 4.9425 5.0588 5.0588 5.5697 5.5697 5.6956 5.6956 6.3298 6.3298 6.7142 6.7142 9.6700 9.6700 10.6377 10.6377 12.3728 12.3728 k = 0.0306-0.0478-0.0930 ( 2679 PWs) bands (ev): -7.6878 -7.6878 -6.7245 -6.7245 0.6385 0.6385 3.3444 3.3444 3.6604 3.6604 4.3159 4.3159 4.8591 4.8591 4.9459 4.9459 5.0526 5.0526 5.5433 5.5433 5.6804 5.6804 6.3239 6.3239 6.6904 6.6904 9.7235 9.7235 10.6968 10.6968 12.3133 12.3133 k = 0.0368-0.0573-0.1116 ( 2681 PWs) bands (ev): -7.6784 -7.6784 -6.7193 -6.7193 0.6511 0.6511 3.3292 3.3292 3.6501 3.6501 4.2781 4.2781 4.8425 4.8425 4.9489 4.9489 5.0458 5.0458 5.5112 5.5112 5.6659 5.6659 6.3172 6.3172 6.6634 6.6634 9.7859 9.7859 10.7655 10.7655 12.2467 12.2467 k = 0.0429-0.0669-0.1302 ( 2679 PWs) bands (ev): -7.6675 -7.6675 -6.7131 -6.7131 0.6659 0.6659 3.3106 3.3106 3.6389 3.6389 4.2336 4.2336 4.8205 4.8205 4.9510 4.9510 5.0387 5.0387 5.4757 5.4757 5.6521 5.6521 6.3103 6.3103 6.6340 6.6340 9.8554 9.8554 10.8422 10.8422 12.1757 12.1757 k = 0.0490-0.0765-0.1488 ( 2677 PWs) bands (ev): -7.6549 -7.6549 -6.7062 -6.7062 0.6830 0.6830 3.2885 3.2885 3.6269 3.6269 4.1826 4.1826 4.7925 4.7925 4.9516 4.9516 5.0312 5.0312 5.4394 5.4394 5.6383 5.6383 6.3037 6.3037 6.6030 6.6030 9.9305 9.9305 10.9253 10.9253 12.1026 12.1026 k = 0.0552-0.0860-0.1674 ( 2675 PWs) bands (ev): -7.6407 -7.6407 -6.6983 -6.6983 0.7022 0.7022 3.2627 3.2627 3.6144 3.6144 4.1251 4.1251 4.7584 4.7584 4.9503 4.9503 5.0232 5.0232 5.4043 5.4043 5.6243 5.6243 6.2980 6.2980 6.5710 6.5710 10.0093 10.0093 11.0130 11.0130 12.0295 12.0295 k = 0.0613-0.0956-0.1860 ( 2669 PWs) bands (ev): -7.6249 -7.6249 -6.6897 -6.6897 0.7236 0.7236 3.2333 3.2333 3.6012 3.6012 4.0616 4.0616 4.7185 4.7185 4.9463 4.9463 5.0144 5.0144 5.3722 5.3722 5.6100 5.6100 6.2935 6.2935 6.5385 6.5385 10.0902 10.0902 11.1038 11.1038 11.9584 11.9584 k = 0.0674-0.1051-0.2046 ( 2673 PWs) bands (ev): -7.6076 -7.6076 -6.6803 -6.6803 0.7471 0.7471 3.2002 3.2002 3.5870 3.5870 3.9926 3.9926 4.6734 4.6734 4.9382 4.9382 5.0051 5.0051 5.3443 5.3443 5.5957 5.5957 6.2903 6.2903 6.5063 6.5063 10.1714 10.1714 11.1962 11.1962 11.8911 11.8911 k = 0.0735-0.1147-0.2232 ( 2673 PWs) bands (ev): -7.5888 -7.5888 -6.6702 -6.6702 0.7727 0.7727 3.1637 3.1637 3.5713 3.5713 3.9191 3.9191 4.6242 4.6242 4.9238 4.9238 4.9966 4.9966 5.3213 5.3213 5.5817 5.5817 6.2875 6.2875 6.4755 6.4755 10.2509 10.2509 11.2892 11.2892 11.8293 11.8293 k = 0.0797-0.1242-0.2418 ( 2677 PWs) bands (ev): -7.5685 -7.5685 -6.6594 -6.6594 0.8002 0.8002 3.1239 3.1239 3.5529 3.5529 3.8428 3.8428 4.5717 4.5717 4.9014 4.9014 4.9901 4.9901 5.3035 5.3035 5.5683 5.5683 6.2835 6.2835 6.4477 6.4477 10.3268 10.3268 11.3814 11.3814 11.7750 11.7750 k = 0.0858-0.1338-0.2604 ( 2673 PWs) bands (ev): -7.5468 -7.5468 -6.6480 -6.6480 0.8298 0.8298 3.0811 3.0811 3.5294 3.5294 3.7666 3.7666 4.5169 4.5169 4.8709 4.8709 4.9857 4.9857 5.2905 5.2905 5.5558 5.5558 6.2755 6.2755 6.4260 6.4260 10.3972 10.3972 11.4719 11.4719 11.7305 11.7305 k = 0.0919-0.1434-0.2790 ( 2673 PWs) bands (ev): -7.5237 -7.5237 -6.6360 -6.6360 0.8612 0.8612 3.0356 3.0356 3.4961 3.4961 3.6958 3.6958 4.4604 4.4604 4.8335 4.8335 4.9831 4.9831 5.2814 5.2814 5.5443 5.5443 6.2603 6.2603 6.4132 6.4132 10.4601 10.4601 11.5577 11.5577 11.6996 11.6996 k = 0.0980-0.1529-0.2976 ( 2677 PWs) bands (ev): -7.4993 -7.4993 -6.6234 -6.6234 0.8943 0.8943 2.9874 2.9874 3.4467 3.4467 3.6373 3.6373 4.4029 4.4029 4.7904 4.7904 4.9816 4.9816 5.2754 5.2754 5.5337 5.5337 6.2365 6.2365 6.4105 6.4105 10.5135 10.5135 11.6232 11.6232 11.6992 11.6992 k = 0.1042-0.1625-0.3162 ( 2677 PWs) bands (ev): -7.4735 -7.4735 -6.6104 -6.6104 0.9292 0.9292 2.9370 2.9370 3.3785 3.3785 3.5946 3.5946 4.3447 4.3447 4.7431 4.7431 4.9809 4.9809 5.2716 5.2716 5.5242 5.5242 6.2060 6.2060 6.4159 6.4159 10.5561 10.5561 11.6395 11.6395 11.7595 11.7595 k = 0.1103-0.1720-0.3348 ( 2679 PWs) bands (ev): -7.4466 -7.4466 -6.5971 -6.5971 0.9657 0.9657 2.8845 2.8845 3.2966 3.2966 3.5632 3.5632 4.2863 4.2863 4.6927 4.6927 4.9809 4.9809 5.2694 5.2694 5.5156 5.5156 6.1711 6.1711 6.4268 6.4268 10.5871 10.5871 11.6471 11.6471 11.8401 11.8401 k = 0.1164-0.1816-0.3534 ( 2673 PWs) bands (ev): -7.4185 -7.4185 -6.5833 -6.5833 1.0036 1.0036 2.8300 2.8300 3.2076 3.2076 3.5375 3.5375 4.2278 4.2278 4.6399 4.6399 4.9814 4.9814 5.2682 5.2682 5.5077 5.5077 6.1337 6.1337 6.4412 6.4412 10.6067 10.6067 11.6637 11.6637 11.9228 11.9228 k = 0.1226-0.1911-0.3720 ( 2683 PWs) bands (ev): -7.3893 -7.3893 -6.5694 -6.5694 1.0429 1.0429 2.7736 2.7736 3.1156 3.1156 3.5139 3.5139 4.1693 4.1693 4.5856 4.5856 4.9822 4.9822 5.2674 5.2674 5.5003 5.5003 6.0951 6.0951 6.4576 6.4576 10.6158 10.6158 11.6905 11.6905 12.0053 12.0053 k = 0.1287-0.2007-0.3906 ( 2681 PWs) bands (ev): -7.3591 -7.3591 -6.5552 -6.5552 1.0833 1.0833 2.7153 2.7153 3.0236 3.0236 3.4907 3.4907 4.1111 4.1111 4.5305 4.5305 4.9835 4.9835 5.2668 5.2668 5.4935 5.4935 6.0560 6.0560 6.4752 6.4752 10.6164 10.6164 11.7258 11.7258 12.0871 12.0871 k = 0.1348-0.2103-0.4092 ( 2681 PWs) bands (ev): -7.3280 -7.3280 -6.5409 -6.5409 1.1246 1.1246 2.6547 2.6547 2.9336 2.9336 3.4667 3.4667 4.0530 4.0530 4.4748 4.4748 4.9853 4.9853 5.2662 5.2662 5.4869 5.4869 6.0171 6.0171 6.4933 6.4933 10.6101 10.6101 11.7673 11.7673 12.1680 12.1680 k = 0.1409-0.2198-0.4278 ( 2685 PWs) bands (ev): -7.2960 -7.2960 -6.5266 -6.5266 1.1666 1.1666 2.5916 2.5916 2.8475 2.8475 3.4414 3.4414 3.9951 3.9951 4.4192 4.4192 4.9874 4.9874 5.2652 5.2652 5.4806 5.4806 5.9788 5.9788 6.5113 6.5113 10.5988 10.5988 11.8127 11.8127 12.2481 12.2481 k = 0.1471-0.2294-0.4464 ( 2683 PWs) bands (ev): -7.2632 -7.2632 -6.5123 -6.5123 1.2089 1.2089 2.5254 2.5254 2.7669 2.7669 3.4145 3.4145 3.9373 3.9373 4.3640 4.3640 4.9899 4.9899 5.2638 5.2638 5.4744 5.4744 5.9417 5.9417 6.5288 6.5288 10.5841 10.5841 11.8598 11.8598 12.3272 12.3272 k = 0.1532-0.2389-0.4650 ( 2679 PWs) bands (ev): -7.2297 -7.2297 -6.4982 -6.4982 1.2513 1.2513 2.4560 2.4560 2.6932 2.6932 3.3857 3.3857 3.8796 3.8796 4.3094 4.3094 4.9929 4.9929 5.2617 5.2617 5.4684 5.4684 5.9062 5.9062 6.5454 6.5454 10.5670 10.5670 11.9067 11.9067 12.4054 12.4054 k = 0.1593-0.2485-0.4836 ( 2679 PWs) bands (ev): -7.1956 -7.1956 -6.4842 -6.4842 1.2932 1.2932 2.3837 2.3837 2.6272 2.6272 3.3549 3.3549 3.8218 3.8218 4.2559 4.2559 4.9963 4.9963 5.2589 5.2589 5.4623 5.4623 5.8725 5.8725 6.5608 6.5608 10.5484 10.5484 11.9514 11.9514 12.4824 12.4824 k = 0.1655-0.2580-0.5022 ( 2679 PWs) bands (ev): -7.1610 -7.1610 -6.4705 -6.4705 1.3340 1.3340 2.3095 2.3095 2.5691 2.5691 3.3220 3.3220 3.7638 3.7638 4.2037 4.2037 5.0002 5.0002 5.2554 5.2554 5.4562 5.4562 5.8410 5.8410 6.5745 6.5745 10.5288 10.5288 11.9922 11.9922 12.5581 12.5581 k = 0.1716-0.2676-0.5207 ( 2685 PWs) bands (ev): -7.1260 -7.1260 -6.4573 -6.4573 1.3732 1.3732 2.2349 2.2349 2.5186 2.5186 3.2869 3.2869 3.7055 3.7055 4.1530 4.1530 5.0045 5.0045 5.2510 5.2510 5.4501 5.4501 5.8118 5.8118 6.5863 6.5863 10.5085 10.5085 12.0277 12.0277 12.6320 12.6320 k = 0.1777-0.2772-0.5393 ( 2685 PWs) bands (ev): -7.0907 -7.0907 -6.4444 -6.4444 1.4097 1.4097 2.1614 2.1614 2.4753 2.4753 3.2499 3.2499 3.6469 3.6469 4.1041 4.1041 5.0092 5.0092 5.2458 5.2458 5.4440 5.4440 5.7852 5.7852 6.5960 6.5960 10.4878 10.4878 12.0561 12.0561 12.7038 12.7038 k = 0.1838-0.2867-0.5579 ( 2679 PWs) bands (ev): -7.0553 -7.0553 -6.4321 -6.4321 1.4426 1.4426 2.0908 2.0908 2.4390 2.4390 3.2111 3.2111 3.5877 3.5877 4.0572 4.0572 5.0145 5.0145 5.2399 5.2399 5.4379 5.4379 5.7614 5.7614 6.6034 6.6034 10.4666 10.4666 12.0762 12.0762 12.7728 12.7728 k = 0.1900-0.2963-0.5765 ( 2675 PWs) bands (ev): -7.0197 -7.0197 -6.4203 -6.4203 1.4703 1.4703 2.0245 2.0245 2.4098 2.4098 3.1708 3.1708 3.5279 3.5279 4.0124 4.0124 5.0202 5.0202 5.2333 5.2333 5.4317 5.4317 5.7403 5.7403 6.6083 6.6083 10.4449 10.4449 12.0869 12.0869 12.8384 12.8384 k = 0.1961-0.3058-0.5951 ( 2671 PWs) bands (ev): -6.9842 -6.9842 -6.4093 -6.4093 1.4913 1.4913 1.9642 1.9642 2.3876 2.3876 3.1293 3.1293 3.4676 3.4676 3.9698 3.9698 5.0263 5.0263 5.2260 5.2260 5.4256 5.4256 5.7218 5.7218 6.6105 6.6105 10.4226 10.4226 12.0876 12.0876 12.8999 12.8999 k = 0.2022-0.3154-0.6137 ( 2667 PWs) bands (ev): -6.9488 -6.9488 -6.3990 -6.3990 1.5038 1.5038 1.9116 1.9116 2.3726 2.3726 3.0872 3.0872 3.4067 3.4067 3.9295 3.9295 5.0327 5.0327 5.2184 5.2184 5.4196 5.4196 5.7060 5.7060 6.6100 6.6100 10.3996 10.3996 12.0782 12.0782 12.9564 12.9564 k = 0.2083-0.3249-0.6323 ( 2668 PWs) bands (ev): -6.9136 -6.9136 -6.3895 -6.3895 1.5059 1.5059 1.8684 1.8684 2.3645 2.3645 3.0452 3.0452 3.3453 3.3453 3.8915 3.8915 5.0395 5.0395 5.2104 5.2104 5.4135 5.4135 5.6928 5.6928 6.6067 6.6067 10.3757 10.3757 12.0591 12.0591 13.0073 13.0073 k = 0.2145-0.3345-0.6509 ( 2664 PWs) bands (ev): -6.8789 -6.8789 -6.3808 -6.3808 1.4972 1.4972 1.8354 1.8354 2.3626 2.3626 3.0042 3.0042 3.2836 3.2836 3.8558 3.8558 5.0465 5.0465 5.2024 5.2024 5.4076 5.4076 5.6819 5.6819 6.6005 6.6005 10.3508 10.3508 12.0315 12.0315 13.0522 13.0522 k = 0.2206-0.3441-0.6695 ( 2664 PWs) bands (ev): -6.8446 -6.8446 -6.3731 -6.3731 1.4786 1.4786 1.8119 1.8119 2.3657 2.3657 2.9654 2.9654 3.2216 3.2216 3.8223 3.8223 5.0535 5.0535 5.1946 5.1946 5.4018 5.4018 5.6733 5.6733 6.5915 6.5915 10.3248 10.3248 11.9966 11.9966 13.0912 13.0912 k = 0.2267-0.3536-0.6881 ( 2666 PWs) bands (ev): -6.8110 -6.8110 -6.3664 -6.3664 1.4528 1.4528 1.7959 1.7959 2.3718 2.3718 2.9304 2.9304 3.1595 3.1595 3.7911 3.7911 5.0604 5.0604 5.1872 5.1872 5.3962 5.3962 5.6668 5.6668 6.5797 6.5797 10.2975 10.2975 11.9559 11.9559 13.1250 13.1250 k = 0.2329-0.3632-0.7067 ( 2664 PWs) bands (ev): -6.7780 -6.7780 -6.3607 -6.3607 1.4229 1.4229 1.7849 1.7849 2.3784 2.3784 2.9011 2.9011 3.0976 3.0976 3.7620 3.7620 5.0670 5.0670 5.1807 5.1807 5.3908 5.3908 5.6623 5.6623 6.5652 6.5652 10.2689 10.2689 11.9109 11.9109 13.1543 13.1543 k = 0.2390-0.3727-0.7253 ( 2666 PWs) bands (ev): -6.7459 -6.7459 -6.3560 -6.3560 1.3919 1.3919 1.7771 1.7771 2.3828 2.3828 2.8796 2.8796 3.0363 3.0363 3.7350 3.7350 5.0729 5.0729 5.1751 5.1751 5.3856 5.3856 5.6597 5.6597 6.5481 6.5481 10.2388 10.2388 11.8628 11.8628 13.1793 13.1793 k = 0.2451-0.3823-0.7439 ( 2666 PWs) bands (ev): -6.7148 -6.7148 -6.3524 -6.3524 1.3615 1.3615 1.7711 1.7711 2.3822 2.3822 2.8672 2.8672 2.9766 2.9766 3.7100 3.7100 5.0779 5.0779 5.1711 5.1711 5.3807 5.3807 5.6590 5.6590 6.5285 6.5285 10.2073 10.2073 11.8130 11.8130 13.1989 13.1989 k = 0.2512-0.3918-0.7625 ( 2656 PWs) bands (ev): -6.6846 -6.6846 -6.3498 -6.3498 1.3331 1.3331 1.7659 1.7659 2.3753 2.3753 2.8608 2.8608 2.9229 2.9229 3.6871 3.6871 5.0816 5.0816 5.1689 5.1689 5.3762 5.3762 5.6602 5.6602 6.5067 6.5067 10.1745 10.1745 11.7623 11.7623 13.2107 13.2107 k = 0.2574-0.4014-0.7811 ( 2656 PWs) bands (ev): -6.6556 -6.6556 -6.3484 -6.3484 1.3076 1.3076 1.7611 1.7611 2.3621 2.3621 2.8353 2.8353 2.9003 2.9003 3.6660 3.6660 5.0838 5.0838 5.1683 5.1683 5.3719 5.3719 5.6632 5.6632 6.4828 6.4828 10.1402 10.1402 11.7116 11.7116 13.2111 13.2111 k = 0.2635-0.4110-0.7997 ( 2652 PWs) bands (ev): -6.6278 -6.6278 -6.3481 -6.3481 1.2855 1.2855 1.7559 1.7559 2.3441 2.3441 2.7835 2.7835 2.9147 2.9147 3.6467 3.6467 5.0846 5.0846 5.1697 5.1697 5.3679 5.3679 5.6681 5.6681 6.4571 6.4571 10.1045 10.1045 11.6616 11.6616 13.1970 13.1970 k = 0.2696-0.4205-0.8183 ( 2650 PWs) bands (ev): -6.6013 -6.6013 -6.3488 -6.3488 1.2669 1.2669 1.7498 1.7498 2.3238 2.3238 2.7277 2.7277 2.9422 2.9422 3.6292 3.6292 5.0840 5.0840 5.1725 5.1725 5.3643 5.3643 5.6751 5.6751 6.4298 6.4298 10.0676 10.0676 11.6129 11.6129 13.1669 13.1669 k = 0.2758-0.4301-0.8369 ( 2652 PWs) bands (ev): -6.5762 -6.5762 -6.3506 -6.3506 1.2518 1.2518 1.7420 1.7420 2.3035 2.3035 2.6726 2.6726 2.9762 2.9762 3.6134 3.6134 5.0826 5.0826 5.1761 5.1761 5.3609 5.3609 5.6841 5.6841 6.4010 6.4010 10.0295 10.0295 11.5661 11.5661 13.1219 13.1219 k = 0.2819-0.4396-0.8555 ( 2656 PWs) bands (ev): -6.5525 -6.5525 -6.3535 -6.3535 1.2402 1.2402 1.7320 1.7320 2.2853 2.2853 2.6196 2.6196 3.0142 3.0142 3.5992 3.5992 5.0807 5.0807 5.1803 5.1803 5.3578 5.3578 5.6954 5.6954 6.3712 6.3712 9.9902 9.9902 11.5216 11.5216 13.0647 13.0647 k = 0.2880-0.4492-0.8741 ( 2656 PWs) bands (ev): -6.5303 -6.5303 -6.3574 -6.3574 1.2316 1.2316 1.7195 1.7195 2.2702 2.2702 2.5698 2.5698 3.0545 3.0545 3.5868 3.5868 5.0787 5.0787 5.1845 5.1845 5.3549 5.3549 5.7090 5.7090 6.3407 6.3407 9.9499 9.9499 11.4798 11.4798 12.9986 12.9986 k = 0.2941-0.4587-0.8927 ( 2660 PWs) bands (ev): -6.5095 -6.5095 -6.3623 -6.3623 1.2255 1.2255 1.7046 1.7046 2.2583 2.2583 2.5249 2.5249 3.0958 3.0958 3.5760 3.5760 5.0765 5.0765 5.1883 5.1883 5.3522 5.3522 5.7251 5.7251 6.3097 6.3097 9.9087 9.9087 11.4412 11.4412 12.9262 12.9262 k = 0.3003-0.4683-0.9113 ( 2664 PWs) bands (ev): -6.4903 -6.4903 -6.3681 -6.3681 1.2210 1.2210 1.6879 1.6879 2.2482 2.2482 2.4870 2.4870 3.1373 3.1373 3.5668 3.5668 5.0746 5.0746 5.1917 5.1917 5.3497 5.3497 5.7437 5.7437 6.2786 6.2786 9.8665 9.8665 11.4060 11.4060 12.8497 12.8497 k = 0.3064-0.4779-0.9299 ( 2662 PWs) bands (ev): -6.4726 -6.4726 -6.3748 -6.3748 1.2169 1.2169 1.6707 1.6707 2.2373 2.2373 2.4596 2.4596 3.1782 3.1782 3.5594 3.5594 5.0728 5.0728 5.1944 5.1944 5.3472 5.3472 5.7648 5.7648 6.2477 6.2477 9.8234 9.8234 11.3745 11.3745 12.7705 12.7705 k = 0.3125-0.4874-0.9485 ( 2668 PWs) bands (ev): -6.4565 -6.4565 -6.3822 -6.3822 1.2120 1.2120 1.6545 1.6545 2.2222 2.2222 2.4458 2.4458 3.2178 3.2178 3.5535 3.5535 5.0713 5.0713 5.1963 5.1963 5.3447 5.3447 5.7885 5.7885 6.2173 6.2173 9.7795 9.7795 11.3471 11.3471 12.6897 12.6897 k = 0.3186-0.4970-0.9671 ( 2668 PWs) bands (ev): -6.4419 -6.4419 -6.3905 -6.3905 1.2046 1.2046 1.6411 1.6411 2.2019 2.2019 2.4468 2.4468 3.2557 3.2557 3.5495 3.5495 5.0700 5.0700 5.1975 5.1975 5.3421 5.3421 5.8147 5.8147 6.1879 6.1879 9.7348 9.7348 11.3241 11.3241 12.6079 12.6079 k = 0.3248-0.5065-0.9857 ( 2658 PWs) bands (ev): -6.4288 -6.4288 -6.3994 -6.3994 1.1933 1.1933 1.6316 1.6316 2.1784 2.1784 2.4610 2.4610 3.2915 3.2915 3.5472 3.5472 5.0689 5.0689 5.1981 5.1981 5.3394 5.3394 5.8433 5.8433 6.1600 6.1600 9.6893 9.6893 11.3056 11.3056 12.5258 12.5258 k = 0.3309-0.5161-1.0043 ( 2660 PWs) bands (ev): -6.4172 -6.4172 -6.4089 -6.4089 1.1772 1.1772 1.6265 1.6265 2.1549 2.1549 2.4852 2.4852 3.3248 3.3248 3.5469 3.5469 5.0679 5.0679 5.1978 5.1978 5.3364 5.3364 5.8738 5.8738 6.1338 6.1338 9.6429 9.6429 11.2920 11.2920 12.4436 12.4436 k = 0.3370-0.5256-1.0229 ( 2660 PWs) bands (ev): -6.4190 -6.4190 -6.4069 -6.4069 1.1560 1.1560 1.6251 1.6251 2.1350 2.1350 2.5170 2.5170 3.3552 3.3552 3.5487 3.5487 5.0670 5.0670 5.1969 5.1969 5.3332 5.3332 5.9061 5.9061 6.1100 6.1100 9.5955 9.5955 11.2836 11.2836 12.3616 12.3616 k = 0.3432-0.5352-1.0415 ( 2660 PWs) bands (ev): -6.4295 -6.4295 -6.3980 -6.3980 1.1300 1.1300 1.6256 1.6256 2.1219 2.1219 2.5542 2.5542 3.3824 3.3824 3.5528 3.5528 5.0660 5.0660 5.1954 5.1954 5.3297 5.3297 5.9394 5.9394 6.0895 6.0895 9.5473 9.5473 11.2804 11.2804 12.2798 12.2798 k = 0.6568-0.3887-0.9521 ( 2660 PWs) bands (ev): -6.4295 -6.4295 -6.3980 -6.3980 1.1300 1.1300 1.6256 1.6256 2.1219 2.1219 2.5542 2.5542 3.3824 3.3824 3.5528 3.5528 5.0660 5.0660 5.1954 5.1954 5.3297 5.3297 5.9394 5.9394 6.0896 6.0896 9.5473 9.5473 11.2804 11.2804 12.2798 12.2798 k = 0.6508-0.3681-0.9521 ( 2658 PWs) bands (ev): -6.4403 -6.4403 -6.3906 -6.3906 1.1007 1.1007 1.6252 1.6252 2.1184 2.1184 2.5948 2.5948 3.4059 3.4059 3.5592 3.5592 5.0649 5.0649 5.1935 5.1935 5.3260 5.3260 5.9716 5.9716 6.0743 6.0743 9.4987 9.4987 11.2826 11.2826 12.1997 12.1997 k = 0.6448-0.3475-0.9521 ( 2658 PWs) bands (ev): -6.4513 -6.4513 -6.3843 -6.3843 1.0685 1.0685 1.6218 1.6218 2.1263 2.1263 2.6382 2.6382 3.4261 3.4261 3.5679 3.5679 5.0635 5.0635 5.1910 5.1910 5.3219 5.3219 5.9983 5.9983 6.0688 6.0688 9.4491 9.4491 11.2903 11.2903 12.1199 12.1199 k = 0.6387-0.3269-0.9521 ( 2656 PWs) bands (ev): -6.4625 -6.4625 -6.3792 -6.3792 1.0343 1.0343 1.6136 1.6136 2.1466 2.1466 2.6838 2.6838 3.4431 3.4431 3.5789 3.5789 5.0617 5.0617 5.1881 5.1881 5.3176 5.3176 6.0101 6.0101 6.0826 6.0826 9.3983 9.3983 11.3035 11.3035 12.0404 12.0404 k = 0.6327-0.3063-0.9521 ( 2654 PWs) bands (ev): -6.4739 -6.4739 -6.3751 -6.3751 0.9990 0.9990 1.6004 1.6004 2.1791 2.1791 2.7307 2.7307 3.4574 3.4574 3.5916 3.5916 5.0593 5.0593 5.1849 5.1849 5.3132 5.3132 6.0099 6.0099 6.1128 6.1128 9.3462 9.3462 11.3224 11.3224 11.9611 11.9611 k = 0.6267-0.2858-0.9521 ( 2656 PWs) bands (ev): -6.4854 -6.4854 -6.3720 -6.3720 0.9632 0.9632 1.5828 1.5828 2.2225 2.2225 2.7783 2.7783 3.4696 3.4696 3.6055 3.6055 5.0562 5.0562 5.1814 5.1814 5.3085 5.3085 6.0077 6.0077 6.1494 6.1494 9.2928 9.2928 11.3469 11.3469 11.8819 11.8819 k = 0.6206-0.2652-0.9521 ( 2652 PWs) bands (ev): -6.4969 -6.4969 -6.3697 -6.3697 0.9273 0.9273 1.5618 1.5618 2.2752 2.2752 2.8261 2.8261 3.4802 3.4802 3.6202 3.6202 5.0523 5.0523 5.1778 5.1778 5.3037 5.3037 6.0077 6.0077 6.1881 6.1881 9.2379 9.2379 11.3770 11.3770 11.8027 11.8027 k = 0.6146-0.2446-0.9521 ( 2654 PWs) bands (ev): -6.5083 -6.5083 -6.3682 -6.3682 0.8919 0.8919 1.5385 1.5385 2.3356 2.3356 2.8736 2.8736 3.4898 3.4898 3.6351 3.6351 5.0475 5.0475 5.1740 5.1740 5.2990 5.2990 6.0110 6.0110 6.2276 6.2276 9.1815 9.1815 11.4123 11.4123 11.7234 11.7234 k = 0.6086-0.2240-0.9521 ( 2662 PWs) bands (ev): -6.5195 -6.5195 -6.3674 -6.3674 0.8572 0.8572 1.5139 1.5139 2.4021 2.4021 2.9204 2.9204 3.4986 3.4986 3.6499 3.6499 5.0415 5.0415 5.1700 5.1700 5.2943 5.2943 6.0181 6.0181 6.2673 6.2673 9.1235 9.1235 11.4522 11.4522 11.6444 11.6444 k = 0.6026-0.2034-0.9521 ( 2654 PWs) bands (ev): -6.5306 -6.5306 -6.3673 -6.3673 0.8235 0.8235 1.4887 1.4887 2.4733 2.4733 2.9661 2.9661 3.5072 3.5072 3.6645 3.6645 5.0344 5.0344 5.1662 5.1662 5.2899 5.2899 6.0293 6.0293 6.3068 6.3068 9.0640 9.0640 11.4918 11.4918 11.5697 11.5697 k = 0.5965-0.1828-0.9521 ( 2656 PWs) bands (ev): -6.5413 -6.5413 -6.3676 -6.3676 0.7910 0.7910 1.4635 1.4635 2.5479 2.5479 3.0105 3.0105 3.5157 3.5157 3.6786 3.6786 5.0261 5.0261 5.1623 5.1623 5.2858 5.2858 6.0444 6.0444 6.3457 6.3457 9.0031 9.0031 11.4689 11.4689 11.5610 11.5610 k = 0.5905-0.1622-0.9521 ( 2660 PWs) bands (ev): -6.5517 -6.5517 -6.3685 -6.3685 0.7600 0.7600 1.4388 1.4388 2.6247 2.6247 3.0532 3.0532 3.5243 3.5243 3.6921 3.6921 5.0164 5.0164 5.1584 5.1584 5.2820 5.2820 6.0633 6.0633 6.3840 6.3840 8.9408 8.9408 11.3907 11.3907 11.6094 11.6094 k = 0.5845-0.1417-0.9521 ( 2660 PWs) bands (ev): -6.5618 -6.5618 -6.3696 -6.3696 0.7304 0.7304 1.4149 1.4149 2.7024 2.7024 3.0942 3.0942 3.5332 3.5332 3.7050 3.7050 5.0053 5.0053 5.1548 5.1548 5.2786 5.2786 6.0857 6.0857 6.4213 6.4213 8.8775 8.8775 11.3077 11.3077 11.6620 11.6620 k = 0.5784-0.1211-0.9521 ( 2656 PWs) bands (ev): -6.5714 -6.5714 -6.3711 -6.3711 0.7025 0.7025 1.3920 1.3920 2.7799 2.7799 3.1334 3.1334 3.5430 3.5430 3.7174 3.7174 4.9929 4.9929 5.1513 5.1513 5.2756 5.2756 6.1113 6.1113 6.4577 6.4577 8.8134 8.8134 11.2230 11.2230 11.7095 11.7095 k = 0.5724-0.1005-0.9521 ( 2652 PWs) bands (ev): -6.5804 -6.5804 -6.3728 -6.3728 0.6764 0.6764 1.3703 1.3703 2.8557 2.8557 3.1708 3.1708 3.5538 3.5538 3.7292 3.7292 4.9790 4.9790 5.1481 5.1481 5.2731 5.2731 6.1395 6.1395 6.4931 6.4931 8.7491 8.7491 11.1374 11.1374 11.7365 11.7365 k = 0.5664-0.0799-0.9521 ( 2650 PWs) bands (ev): -6.5890 -6.5890 -6.3746 -6.3746 0.6521 0.6521 1.3499 1.3499 2.9282 2.9282 3.2061 3.2061 3.5662 3.5662 3.7407 3.7407 4.9637 4.9637 5.1450 5.1450 5.2709 5.2709 6.1696 6.1696 6.5274 6.5274 8.6851 8.6851 11.0516 11.0516 11.7205 11.7205 k = 0.5603-0.0593-0.9521 ( 2652 PWs) bands (ev): -6.5969 -6.5969 -6.3764 -6.3764 0.6297 0.6297 1.3311 1.3311 2.9961 2.9961 3.2391 3.2391 3.5808 3.5808 3.7521 3.7521 4.9469 4.9469 5.1423 5.1423 5.2690 5.2690 6.2008 6.2008 6.5605 6.5605 8.6220 8.6220 10.9663 10.9663 11.6664 11.6664 k = 0.5543-0.0387-0.9521 ( 2652 PWs) bands (ev): -6.6042 -6.6042 -6.3783 -6.3783 0.6093 0.6093 1.3138 1.3138 3.0578 3.0578 3.2693 3.2693 3.5979 3.5979 3.7641 3.7641 4.9287 4.9287 5.1398 5.1398 5.2674 5.2674 6.2323 6.2323 6.5926 6.5926 8.5607 8.5607 10.8826 10.8826 11.5988 11.5988 k = 0.5483-0.0182-0.9521 ( 2656 PWs) bands (ev): -6.6109 -6.6109 -6.3802 -6.3802 0.5909 0.5909 1.2982 1.2982 3.1123 3.1123 3.2961 3.2961 3.6174 3.6174 3.7776 3.7776 4.9094 4.9094 5.1377 5.1377 5.2661 5.2661 6.2630 6.2630 6.6232 6.6232 8.5022 8.5022 10.8018 10.8018 11.5312 11.5312 k = 0.5422 0.0024-0.9521 ( 2654 PWs) bands (ev): -6.6168 -6.6168 -6.3819 -6.3819 0.5746 0.5746 1.2843 1.2843 3.1593 3.1593 3.3185 3.3185 3.6383 3.6383 3.7937 3.7937 4.8891 4.8891 5.1360 5.1360 5.2650 5.2650 6.2922 6.2922 6.6524 6.6524 8.4473 8.4473 10.7251 10.7251 11.4688 11.4688 k = 0.5362 0.0230-0.9521 ( 2654 PWs) bands (ev): -6.6220 -6.6220 -6.3835 -6.3835 0.5604 0.5604 1.2722 1.2722 3.1989 3.1989 3.3360 3.3360 3.6584 3.6584 3.8137 3.8137 4.8683 4.8683 5.1345 5.1345 5.2641 5.2641 6.3189 6.3189 6.6797 6.6797 8.3970 8.3970 10.6542 10.6542 11.4136 11.4136 k = 0.5302 0.0436-0.9521 ( 2656 PWs) bands (ev): -6.6265 -6.6265 -6.3850 -6.3850 0.5483 0.5483 1.2619 1.2619 3.2320 3.2320 3.3484 3.3484 3.6755 3.6755 3.8378 3.8378 4.8477 4.8477 5.1332 5.1332 5.2634 5.2634 6.3425 6.3425 6.7047 6.7047 8.3525 8.3525 10.5906 10.5906 11.3665 11.3665 k = 0.5241 0.0642-0.9521 ( 2654 PWs) bands (ev): -6.6302 -6.6302 -6.3862 -6.3862 0.5384 0.5384 1.2534 1.2534 3.2592 3.2592 3.3563 3.3563 3.6884 3.6884 3.8646 3.8646 4.8282 4.8282 5.1323 5.1323 5.2629 5.2629 6.3624 6.3624 6.7266 6.7266 8.3145 8.3145 10.5359 10.5359 11.3278 11.3278 k = 0.5181 0.0848-0.9521 ( 2660 PWs) bands (ev): -6.6330 -6.6330 -6.3872 -6.3872 0.5307 0.5307 1.2468 1.2468 3.2811 3.2811 3.3602 3.3602 3.6973 3.6973 3.8907 3.8907 4.8109 4.8109 5.1315 5.1315 5.2624 5.2624 6.3782 6.3782 6.7447 6.7447 8.2840 8.2840 10.4916 10.4916 11.2977 11.2977 k = 0.5121 0.1054-0.9521 ( 2666 PWs) bands (ev): -6.6351 -6.6351 -6.3879 -6.3879 0.5252 0.5252 1.2420 1.2420 3.2978 3.2978 3.3610 3.3610 3.7029 3.7029 3.9127 3.9127 4.7972 4.7972 5.1309 5.1309 5.2620 5.2620 6.3896 6.3896 6.7583 6.7583 8.2617 8.2617 10.4590 10.4590 11.2762 11.2762 k = 0.5060 0.1259-0.9521 ( 2664 PWs) bands (ev): -6.6363 -6.6363 -6.3883 -6.3883 0.5218 0.5218 1.2392 1.2392 3.3089 3.3089 3.3603 3.3603 3.7060 3.7060 3.9273 3.9273 4.7883 4.7883 5.1307 5.1307 5.2618 5.2618 6.3965 6.3965 6.7667 6.7667 8.2481 8.2481 10.4390 10.4390 11.2633 11.2633 k = 0.5000 0.1465-0.9521 ( 2664 PWs) bands (ev): -6.6368 -6.6368 -6.3885 -6.3885 0.5207 0.5207 1.2382 1.2382 3.3129 3.3129 3.3597 3.3597 3.7070 3.7070 3.9324 3.9324 4.7852 4.7852 5.1306 5.1306 5.2618 5.2618 6.3988 6.3988 6.7696 6.7696 8.2435 8.2435 10.4323 10.4323 11.2590 11.2590 k = 0.5000 0.1465-0.9521 ( 2664 PWs) bands (ev): -6.6368 -6.6368 -6.3885 -6.3885 0.5207 0.5207 1.2382 1.2382 3.3129 3.3129 3.3597 3.3597 3.7070 3.7070 3.9324 3.9324 4.7852 4.7852 5.1306 5.1306 5.2618 5.2618 6.3988 6.3988 6.7696 6.7696 8.2435 8.2435 10.4323 10.4323 11.2590 11.2590 k = 0.5174 0.1516-0.9421 ( 2664 PWs) bands (ev): -6.6364 -6.6364 -6.3891 -6.3891 0.5216 0.5216 1.2394 1.2394 3.3116 3.3116 3.3595 3.3595 3.7058 3.7058 3.9328 3.9328 4.7855 4.7855 5.1306 5.1306 5.2619 5.2619 6.3972 6.3972 6.7664 6.7664 8.2467 8.2467 10.4386 10.4386 11.2608 11.2608 k = 0.5349 0.1567-0.9322 ( 2664 PWs) bands (ev): -6.6353 -6.6353 -6.3910 -6.3910 0.5243 0.5243 1.2430 1.2430 3.3079 3.3079 3.3589 3.3589 3.7022 3.7022 3.9340 3.9340 4.7863 4.7863 5.1306 5.1306 5.2622 5.2622 6.3927 6.3927 6.7571 6.7571 8.2560 8.2560 10.4573 10.4573 11.2663 11.2663 k = 0.5523 0.1618-0.9222 ( 2666 PWs) bands (ev): -6.6336 -6.6336 -6.3942 -6.3942 0.5288 0.5288 1.2490 1.2490 3.3019 3.3019 3.3576 3.3576 3.6964 3.6964 3.9360 3.9360 4.7875 4.7875 5.1306 5.1306 5.2626 5.2626 6.3851 6.3851 6.7421 6.7421 8.2715 8.2715 10.4879 10.4879 11.2754 11.2754 k = 0.5697 0.1670-0.9123 ( 2670 PWs) bands (ev): -6.6311 -6.6311 -6.3986 -6.3986 0.5350 0.5350 1.2573 1.2573 3.2937 3.2937 3.3555 3.3555 3.6883 3.6883 3.9389 3.9389 4.7892 4.7892 5.1306 5.1306 5.2633 5.2633 6.3745 6.3745 6.7220 6.7220 8.2931 8.2931 10.5295 10.5295 11.2881 11.2881 k = 0.5871 0.1721-0.9024 ( 2666 PWs) bands (ev): -6.6280 -6.6280 -6.4042 -6.4042 0.5430 0.5430 1.2677 1.2677 3.2835 3.2835 3.3524 3.3524 3.6784 3.6784 3.9425 3.9425 4.7914 4.7914 5.1307 5.1307 5.2642 5.2642 6.3609 6.3609 6.6977 6.6977 8.3206 8.3206 10.5807 10.5807 11.3047 11.3047 k = 0.6046 0.1772-0.8924 ( 2665 PWs) bands (ev): -6.6242 -6.6242 -6.4110 -6.4110 0.5528 0.5528 1.2802 1.2802 3.2713 3.2713 3.3483 3.3483 3.6666 3.6666 3.9470 3.9470 4.7939 4.7939 5.1308 5.1308 5.2652 5.2652 6.3443 6.3443 6.6703 6.6703 8.3538 8.3538 10.6400 10.6400 11.3250 11.3250 k = 0.6220 0.1823-0.8825 ( 2665 PWs) bands (ev): -6.6197 -6.6197 -6.4189 -6.4189 0.5643 0.5643 1.2947 1.2947 3.2571 3.2571 3.3431 3.3431 3.6533 3.6533 3.9522 3.9522 4.7967 4.7967 5.1309 5.1309 5.2665 5.2665 6.3249 6.3249 6.6406 6.6406 8.3926 8.3926 10.7052 10.7052 11.3492 11.3492 k = 0.6394 0.1874-0.8725 ( 2665 PWs) bands (ev): -6.6147 -6.6147 -6.4279 -6.4279 0.5775 0.5775 1.3110 1.3110 3.2407 3.2407 3.3370 3.3370 3.6387 3.6387 3.9584 3.9584 4.7998 4.7998 5.1311 5.1311 5.2679 5.2679 6.3027 6.3027 6.6097 6.6097 8.4366 8.4366 10.7737 10.7737 11.3776 11.3776 k = 0.6568 0.1925-0.8626 ( 2652 PWs) bands (ev): -6.6090 -6.6090 -6.4379 -6.4379 0.5923 0.5923 1.3288 1.3288 3.2219 3.2219 3.3300 3.3300 3.6232 3.6232 3.9653 3.9653 4.8032 4.8032 5.1314 5.1314 5.2696 5.2696 6.2782 6.2782 6.5785 6.5785 8.4857 8.4857 10.8422 10.8422 11.4102 11.4102 k = 0.6568 0.1925-0.8626 ( 2652 PWs) bands (ev): -6.6090 -6.6090 -6.4379 -6.4379 0.5923 0.5923 1.3288 1.3288 3.2219 3.2219 3.3300 3.3300 3.6232 3.6232 3.9653 3.9653 4.8032 4.8032 5.1314 5.1314 5.2696 5.2696 6.2782 6.2782 6.5785 6.5785 8.4857 8.4857 10.8422 10.8422 11.4102 11.4102 k = 0.6533 0.1914-0.8410 ( 2662 PWs) bands (ev): -6.6092 -6.6092 -6.4514 -6.4514 0.6038 0.6038 1.3429 1.3429 3.2379 3.2379 3.3319 3.3319 3.6276 3.6276 3.9709 3.9709 4.8021 4.8021 5.1333 5.1333 5.2733 5.2733 6.2647 6.2647 6.5682 6.5682 8.4884 8.4884 10.8700 10.8700 11.4035 11.4035 k = 0.6497 0.1904-0.8193 ( 2658 PWs) bands (ev): -6.6120 -6.6120 -6.4660 -6.4660 0.6215 0.6215 1.3602 1.3602 3.2463 3.2463 3.3398 3.3398 3.6319 3.6319 3.9782 3.9782 4.8016 4.8016 5.1360 5.1360 5.2780 5.2780 6.2492 6.2492 6.5588 6.5588 8.4977 8.4977 10.9003 10.9003 11.4009 11.4009 k = 0.6461 0.1894-0.7977 ( 2659 PWs) bands (ev): -6.6177 -6.6177 -6.4816 -6.4816 0.6452 0.6452 1.3806 1.3806 3.2478 3.2478 3.3532 3.3532 3.6359 3.6359 3.9872 3.9872 4.8019 4.8019 5.1393 5.1393 5.2836 5.2836 6.2315 6.2315 6.5503 6.5503 8.5139 8.5139 10.9330 10.9330 11.4024 11.4024 k = 0.6426 0.1883-0.7761 ( 2660 PWs) bands (ev): -6.6261 -6.6261 -6.4980 -6.4980 0.6746 0.6746 1.4040 1.4040 3.2444 3.2444 3.3703 3.3703 3.6395 3.6395 3.9975 3.9975 4.8028 4.8028 5.1431 5.1431 5.2901 5.2901 6.2119 6.2119 6.5429 6.5429 8.5372 8.5372 10.9683 10.9683 11.4079 11.4079 k = 0.6390 0.1873-0.7544 ( 2658 PWs) bands (ev): -6.6373 -6.6373 -6.5150 -6.5150 0.7098 0.7098 1.4301 1.4301 3.2382 3.2382 3.3891 3.3891 3.6428 3.6428 4.0093 4.0093 4.8044 4.8044 5.1477 5.1477 5.2974 5.2974 6.1905 6.1905 6.5366 6.5366 8.5675 8.5675 11.0059 11.0059 11.4176 11.4176 k = 0.6355 0.1862-0.7328 ( 2656 PWs) bands (ev): -6.6512 -6.6512 -6.5325 -6.5325 0.7503 0.7503 1.4590 1.4590 3.2304 3.2304 3.4087 3.4087 3.6458 3.6458 4.0222 4.0222 4.8067 4.8067 5.1528 5.1528 5.3054 5.3054 6.1676 6.1676 6.5314 6.5314 8.6050 8.6050 11.0459 11.0459 11.4313 11.4313 k = 0.6319 0.1852-0.7111 ( 2656 PWs) bands (ev): -6.6677 -6.6677 -6.5504 -6.5504 0.7959 0.7959 1.4903 1.4903 3.2217 3.2217 3.4285 3.4285 3.6487 3.6487 4.0362 4.0362 4.8096 4.8096 5.1583 5.1583 5.3139 5.3139 6.1435 6.1435 6.5272 6.5272 8.6497 8.6497 11.0882 11.0882 11.4491 11.4491 k = 0.6283 0.1841-0.6895 ( 2656 PWs) bands (ev): -6.6866 -6.6866 -6.5687 -6.5687 0.8464 0.8464 1.5240 1.5240 3.2126 3.2126 3.4480 3.4480 3.6518 3.6518 4.0513 4.0513 4.8131 4.8131 5.1644 5.1644 5.3228 5.3228 6.1186 6.1186 6.5239 6.5239 8.7013 8.7013 11.1328 11.1328 11.4711 11.4711 k = 0.6248 0.1831-0.6679 ( 2660 PWs) bands (ev): -6.7076 -6.7076 -6.5874 -6.5874 0.9013 0.9013 1.5597 1.5597 3.2032 3.2032 3.4671 3.4671 3.6554 3.6554 4.0673 4.0673 4.8172 4.8172 5.1708 5.1708 5.3320 5.3320 6.0934 6.0934 6.5216 6.5216 8.7598 8.7598 11.1796 11.1796 11.4972 11.4972 k = 0.6212 0.1820-0.6462 ( 2660 PWs) bands (ev): -6.7305 -6.7305 -6.6065 -6.6065 0.9602 0.9602 1.5972 1.5972 3.1941 3.1941 3.4852 3.4852 3.6601 3.6601 4.0842 4.0842 4.8219 4.8219 5.1777 5.1777 5.3413 5.3413 6.0680 6.0680 6.5200 6.5200 8.8251 8.8251 11.2285 11.2285 11.5275 11.5275 k = 0.6176 0.1810-0.6246 ( 2662 PWs) bands (ev): -6.7550 -6.7550 -6.6260 -6.6260 1.0227 1.0227 1.6364 1.6364 3.1854 3.1854 3.5020 3.5020 3.6662 3.6662 4.1020 4.1020 4.8270 4.8270 5.1850 5.1850 5.3506 5.3506 6.0431 6.0431 6.5192 6.5192 8.8968 8.8968 11.2794 11.2794 11.5620 11.5620 k = 0.6141 0.1800-0.6030 ( 2654 PWs) bands (ev): -6.7809 -6.7809 -6.6460 -6.6460 1.0883 1.0883 1.6769 1.6769 3.1777 3.1777 3.5170 3.5170 3.6744 3.6744 4.1204 4.1204 4.8327 4.8327 5.1926 5.1926 5.3600 5.3600 6.0191 6.0191 6.5191 6.5191 8.9746 8.9746 11.3321 11.3321 11.6008 11.6008 k = 0.6105 0.1789-0.5813 ( 2662 PWs) bands (ev): -6.8078 -6.8078 -6.6664 -6.6664 1.1563 1.1563 1.7186 1.7186 3.1713 3.1713 3.5298 3.5298 3.6851 3.6851 4.1395 4.1395 4.8388 4.8388 5.2005 5.2005 5.3690 5.3690 5.9963 5.9963 6.5196 6.5196 9.0583 9.0583 11.3865 11.3865 11.6439 11.6439 k = 0.6069 0.1779-0.5597 ( 2658 PWs) bands (ev): -6.8355 -6.8355 -6.6872 -6.6872 1.2262 1.2262 1.7611 1.7611 3.1668 3.1668 3.5402 3.5402 3.6985 3.6985 4.1591 4.1591 4.8453 4.8453 5.2088 5.2088 5.3779 5.3779 5.9750 5.9750 6.5208 6.5208 9.1475 9.1475 11.4423 11.4423 11.6914 11.6914 k = 0.6034 0.1768-0.5380 ( 2656 PWs) bands (ev): -6.8639 -6.8639 -6.7083 -6.7083 1.2971 1.2971 1.8044 1.8044 3.1646 3.1646 3.5483 3.5483 3.7145 3.7145 4.1792 4.1792 4.8522 4.8522 5.2174 5.2174 5.3867 5.3867 5.9558 5.9558 6.5226 6.5226 9.2418 9.2418 11.4992 11.4992 11.7433 11.7433 k = 0.5998 0.1758-0.5164 ( 2662 PWs) bands (ev): -6.8927 -6.8927 -6.7298 -6.7298 1.3681 1.3681 1.8483 1.8483 3.1654 3.1654 3.5542 3.5542 3.7326 3.7326 4.1997 4.1997 4.8593 4.8593 5.2261 5.2261 5.3954 5.3954 5.9388 5.9388 6.5250 6.5250 9.3406 9.3406 11.5569 11.5569 11.7996 11.7996 k = 0.5962 0.1747-0.4948 ( 2662 PWs) bands (ev): -6.9217 -6.9217 -6.7515 -6.7515 1.4383 1.4383 1.8927 1.8927 3.1699 3.1699 3.5586 3.5586 3.7525 3.7525 4.2205 4.2205 4.8668 4.8668 5.2349 5.2349 5.4041 5.4041 5.9246 5.9246 6.5280 6.5280 9.4437 9.4437 11.6148 11.6148 11.8602 11.8602 k = 0.5927 0.1737-0.4731 ( 2674 PWs) bands (ev): -6.9509 -6.9509 -6.7733 -6.7733 1.5066 1.5066 1.9376 1.9376 3.1786 3.1786 3.5617 3.5617 3.7733 3.7733 4.2415 4.2415 4.8743 4.8743 5.2437 5.2437 5.4129 5.4129 5.9133 5.9133 6.5315 6.5315 9.5504 9.5504 11.6725 11.6725 11.9251 11.9251 k = 0.5891 0.1726-0.4515 ( 2680 PWs) bands (ev): -6.9800 -6.9800 -6.7951 -6.7951 1.5717 1.5717 1.9833 1.9833 3.1923 3.1923 3.5639 3.5639 3.7947 3.7947 4.2630 4.2630 4.8820 4.8820 5.2524 5.2524 5.4220 5.4220 5.9054 5.9054 6.5357 6.5357 9.6603 9.6603 11.7293 11.7293 11.9940 11.9940 k = 0.5856 0.1716-0.4299 ( 2675 PWs) bands (ev): -7.0089 -7.0089 -6.8169 -6.8169 1.6324 1.6324 2.0298 2.0298 3.2115 3.2115 3.5655 3.5655 3.8160 3.8160 4.2848 4.2848 4.8897 4.8897 5.2608 5.2608 5.4316 5.4316 5.9013 5.9013 6.5405 6.5405 9.7728 9.7728 11.7842 11.7842 12.0665 12.0665 k = 0.5820 0.1706-0.4082 ( 2673 PWs) bands (ev): -7.0374 -7.0374 -6.8385 -6.8385 1.6875 1.6875 2.0773 2.0773 3.2365 3.2365 3.5669 3.5669 3.8368 3.8368 4.3072 4.3072 4.8973 4.8973 5.2686 5.2686 5.4416 5.4416 5.9011 5.9011 6.5460 6.5460 9.8874 9.8874 11.8363 11.8363 12.1424 12.1424 k = 0.5784 0.1695-0.3866 ( 2673 PWs) bands (ev): -7.0656 -7.0656 -6.8599 -6.8599 1.7360 1.7360 2.1261 2.1261 3.2675 3.2675 3.5683 3.5683 3.8568 3.8568 4.3304 4.3304 4.9046 4.9046 5.2756 5.2756 5.4521 5.4521 5.9054 5.9054 6.5521 6.5521 10.0032 10.0032 11.8838 11.8838 12.2211 12.2211 k = 0.5749 0.1685-0.3649 ( 2673 PWs) bands (ev): -7.0932 -7.0932 -6.8810 -6.8810 1.7774 1.7774 2.1759 2.1759 3.3042 3.3042 3.5699 3.5699 3.8757 3.8757 4.3546 4.3546 4.9117 4.9117 5.2814 5.2814 5.4630 5.4630 5.9144 5.9144 6.5590 6.5590 10.1197 10.1197 11.9249 11.9249 12.3018 12.3018 k = 0.5713 0.1674-0.3433 ( 2671 PWs) bands (ev): -7.1201 -7.1201 -6.9016 -6.9016 1.8117 1.8117 2.2265 2.2265 3.3459 3.3459 3.5724 3.5724 3.8936 3.8936 4.3800 4.3800 4.9185 4.9185 5.2858 5.2858 5.4740 5.4740 5.9284 5.9284 6.5667 6.5667 10.2361 10.2361 11.9570 11.9570 12.3833 12.3833 k = 0.5677 0.1664-0.3217 ( 2673 PWs) bands (ev): -7.1463 -7.1463 -6.9218 -6.9218 1.8390 1.8390 2.2773 2.2773 3.3907 3.3907 3.5767 3.5767 3.9107 3.9107 4.4068 4.4068 4.9249 4.9249 5.2886 5.2886 5.4848 5.4848 5.9476 5.9476 6.5752 6.5752 10.3514 10.3514 11.9773 11.9773 12.4641 12.4641 k = 0.5642 0.1653-0.3000 ( 2667 PWs) bands (ev): -7.1716 -7.1716 -6.9414 -6.9414 1.8601 1.8601 2.3278 2.3278 3.4351 3.4351 3.5849 3.5849 3.9278 3.9278 4.4353 4.4353 4.9310 4.9310 5.2896 5.2896 5.4952 5.4952 5.9721 5.9721 6.5845 6.5845 10.4647 10.4647 11.9828 11.9828 12.5416 12.5416 k = 0.5606 0.1643-0.2784 ( 2671 PWs) bands (ev): -7.1960 -7.1960 -6.9604 -6.9604 1.8757 1.8757 2.3773 2.3773 3.4733 3.4733 3.6010 3.6010 3.9461 3.9461 4.4653 4.4653 4.9367 4.9367 5.2888 5.2888 5.5047 5.5047 6.0017 6.0017 6.5949 6.5949 10.5747 10.5747 11.9710 11.9710 12.6116 12.6116 k = 0.5570 0.1632-0.2568 ( 2671 PWs) bands (ev): -7.2194 -7.2194 -6.9786 -6.9786 1.8867 1.8867 2.4254 2.4254 3.4988 3.4988 3.6284 3.6284 3.9678 3.9678 4.4970 4.4970 4.9422 4.9422 5.2861 5.2861 5.5132 5.5132 6.0358 6.0358 6.6063 6.6063 10.6800 10.6800 11.9407 11.9407 12.6682 12.6682 k = 0.5535 0.1622-0.2351 ( 2671 PWs) bands (ev): -7.2417 -7.2417 -6.9961 -6.9961 1.8939 1.8939 2.4719 2.4719 3.5117 3.5117 3.6633 3.6633 3.9958 3.9958 4.5301 4.5301 4.9474 4.9474 5.2814 5.2814 5.5204 5.5204 6.0739 6.0739 6.6189 6.6189 10.7789 10.7789 11.8925 11.8925 12.7045 12.7045 k = 0.5499 0.1612-0.2135 ( 2669 PWs) bands (ev): -7.2629 -7.2629 -7.0127 -7.0127 1.8980 1.8980 2.5164 2.5164 3.5170 3.5170 3.6972 3.6972 4.0331 4.0331 4.5645 4.5645 4.9525 4.9525 5.2748 5.2748 5.5263 5.5263 6.1150 6.1150 6.6329 6.6329 10.8695 10.8695 11.8286 11.8286 12.7164 12.7164 k = 0.5463 0.1601-0.1918 ( 2665 PWs) bands (ev): -7.2829 -7.2829 -7.0284 -7.0284 1.8996 1.8996 2.5589 2.5589 3.5181 3.5181 3.7239 3.7239 4.0811 4.0811 4.6001 4.6001 4.9574 4.9574 5.2664 5.2664 5.5310 5.5310 6.1580 6.1580 6.6485 6.6485 10.9495 10.9495 11.7521 11.7521 12.7071 12.7071 k = 0.5428 0.1591-0.1702 ( 2661 PWs) bands (ev): -7.3016 -7.3016 -7.0431 -7.0431 1.8993 1.8993 2.5992 2.5992 3.5169 3.5169 3.7420 3.7420 4.1392 4.1392 4.6363 4.6363 4.9621 4.9621 5.2560 5.2560 5.5345 5.5345 6.2018 6.2018 6.6661 6.6661 11.0166 11.0166 11.6667 11.6667 12.6857 12.6857 k = 0.5392 0.1580-0.1486 ( 2661 PWs) bands (ev): -7.3190 -7.3190 -7.0569 -7.0569 1.8976 1.8976 2.6372 2.6372 3.5141 3.5141 3.7524 3.7524 4.2046 4.2046 4.6728 4.6728 4.9668 4.9668 5.2439 5.2439 5.5367 5.5367 6.2448 6.2448 6.6858 6.6858 11.0686 11.0686 11.5758 11.5758 12.6627 12.6627 k = 0.5356 0.1570-0.1269 ( 2659 PWs) bands (ev): -7.3350 -7.3350 -7.0696 -7.0696 1.8949 1.8949 2.6729 2.6729 3.5102 3.5102 3.7571 3.7571 4.2744 4.2744 4.7091 4.7091 4.9714 4.9714 5.2302 5.2302 5.5378 5.5378 6.2859 6.2859 6.7079 6.7079 11.1037 11.1037 11.4828 11.4828 12.6462 12.6462 k = 0.5321 0.1559-0.1053 ( 2659 PWs) bands (ev): -7.3497 -7.3497 -7.0812 -7.0812 1.8915 1.8915 2.7062 2.7062 3.5054 3.5054 3.7581 3.7581 4.3459 4.3459 4.7445 4.7445 4.9760 4.9760 5.2151 5.2151 5.5379 5.5379 6.3238 6.3238 6.7324 6.7324 11.1216 11.1216 11.3908 11.3908 12.6409 12.6409 k = 0.5285 0.1549-0.0837 ( 2657 PWs) bands (ev): -7.3629 -7.3629 -7.0917 -7.0917 1.8878 1.8878 2.7368 2.7368 3.5000 3.5000 3.7567 3.7567 4.4169 4.4169 4.7785 4.7785 4.9805 4.9805 5.1990 5.1990 5.5371 5.5371 6.3575 6.3575 6.7592 6.7592 11.1224 11.1224 11.3034 11.3034 12.6484 12.6484 k = 0.5250 0.1538-0.0620 ( 2657 PWs) bands (ev): -7.3746 -7.3746 -7.1010 -7.1010 1.8841 1.8841 2.7647 2.7647 3.4942 3.4942 3.7539 3.7539 4.4859 4.4859 4.8099 4.8099 4.9846 4.9846 5.1824 5.1824 5.5353 5.5353 6.3865 6.3865 6.7875 6.7875 11.1063 11.1063 11.2257 11.2257 12.6673 12.6673 k = 0.5214 0.1528-0.0404 ( 2653 PWs) bands (ev): -7.3848 -7.3848 -7.1091 -7.1091 1.8804 1.8804 2.7897 2.7897 3.4883 3.4883 3.7506 3.7506 4.5517 4.5517 4.8378 4.8378 4.9877 4.9877 5.1664 5.1664 5.5328 5.5328 6.4106 6.4106 6.8164 6.8164 11.0712 11.0712 11.1652 11.1652 12.6946 12.6946 k = 0.5178 0.1518-0.0187 ( 2649 PWs) bands (ev): -7.3935 -7.3935 -7.1161 -7.1161 1.8771 1.8771 2.8115 2.8115 3.4825 3.4825 3.7471 3.7471 4.6134 4.6134 4.8613 4.8613 4.9884 4.9884 5.1525 5.1525 5.5298 5.5298 6.4299 6.4299 6.8445 6.8445 11.0206 11.0206 11.1243 11.1243 12.7261 12.7261 k = 0.5143 0.1507 0.0029 ( 2648 PWs) bands (ev): -7.4006 -7.4006 -7.1218 -7.1218 1.8742 1.8742 2.8299 2.8299 3.4771 3.4771 3.7439 3.7439 4.6703 4.6703 4.8798 4.8798 4.9846 4.9846 5.1424 5.1424 5.5264 5.5264 6.4449 6.4449 6.8702 6.8702 10.9679 10.9679 11.0949 11.0949 12.7573 12.7573 k = 0.5107 0.1497 0.0245 ( 2642 PWs) bands (ev): -7.4062 -7.4062 -7.1262 -7.1262 1.8718 1.8718 2.8445 2.8445 3.4725 3.4725 3.7412 3.7412 4.7215 4.7215 4.8933 4.8933 4.9749 4.9749 5.1370 5.1370 5.5232 5.5232 6.4560 6.4560 6.8920 6.8920 10.9223 10.9223 11.0720 11.0720 12.7835 12.7835 k = 0.5071 0.1486 0.0462 ( 2640 PWs) bands (ev): -7.4102 -7.4102 -7.1294 -7.1294 1.8701 1.8701 2.8552 2.8552 3.4689 3.4689 3.7392 3.7392 4.7656 4.7656 4.9021 4.9021 4.9600 4.9600 5.1358 5.1358 5.5204 5.5204 6.4635 6.4635 6.9086 6.9086 10.8879 10.8879 11.0550 11.0550 12.8002 12.8002 k = 0.5036 0.1476 0.0678 ( 2640 PWs) bands (ev): -7.4126 -7.4126 -7.1313 -7.1313 1.8690 1.8690 2.8617 2.8617 3.4667 3.4667 3.7379 3.7379 4.7987 4.7987 4.9063 4.9063 4.9444 4.9444 5.1364 5.1364 5.5186 5.5186 6.4679 6.4679 6.9190 6.9190 10.8665 10.8665 11.0445 11.0445 12.8069 12.8069 k = 0.5000 0.1465 0.0894 ( 2630 PWs) bands (ev): -7.4134 -7.4134 -7.1319 -7.1319 1.8687 1.8687 2.8639 2.8639 3.4660 3.4660 3.7375 3.7375 4.8122 4.8122 4.9071 4.9071 4.9373 4.9373 5.1369 5.1369 5.5179 5.5179 6.4694 6.4694 6.9226 6.9226 10.8593 10.8593 11.0409 11.0409 12.8082 12.8082 k = 0.5000-0.7798-0.4760 ( 2646 PWs) bands (ev): -6.5242 -6.5242 -6.5193 -6.5193 0.8829 0.8829 1.5065 1.5065 2.7268 2.7268 3.1085 3.1085 3.4020 3.4020 4.0959 4.0959 4.8518 4.8518 5.1252 5.1252 5.2689 5.2689 6.0252 6.0252 6.2570 6.2570 9.4717 9.4717 10.6322 10.6322 12.5355 12.5355 k = 0.5185-0.7712-0.4708 ( 2643 PWs) bands (ev): -6.5271 -6.5271 -6.5163 -6.5163 0.8807 0.8807 1.5058 1.5058 2.7295 2.7295 3.1102 3.1102 3.4028 3.4028 4.0951 4.0951 4.8516 4.8516 5.1252 5.1252 5.2690 5.2690 6.0263 6.0263 6.2585 6.2585 9.4646 9.4646 10.6381 10.6381 12.5229 12.5229 k = 0.5369-0.7626-0.4655 ( 2646 PWs) bands (ev): -6.5317 -6.5317 -6.5118 -6.5118 0.8742 0.8742 1.5039 1.5039 2.7375 2.7375 3.1152 3.1152 3.4053 3.4053 4.0926 4.0926 4.8510 4.8510 5.1253 5.1253 5.2690 5.2690 6.0295 6.0295 6.2629 6.2629 9.4438 9.4438 10.6552 10.6552 12.4868 12.4868 k = 0.5554-0.7540-0.4602 ( 2655 PWs) bands (ev): -6.5364 -6.5364 -6.5071 -6.5071 0.8637 0.8637 1.5006 1.5006 2.7508 2.7508 3.1233 3.1233 3.4093 3.4093 4.0885 4.0885 4.8501 4.8501 5.1255 5.1255 5.2691 5.2691 6.0348 6.0348 6.2700 6.2700 9.4105 9.4105 10.6822 10.6822 12.4310 12.4310 k = 0.5738-0.7453-0.4550 ( 2662 PWs) bands (ev): -6.5412 -6.5412 -6.5023 -6.5023 0.8497 0.8497 1.4957 1.4957 2.7690 2.7690 3.1343 3.1343 3.4151 3.4151 4.0829 4.0829 4.8488 4.8488 5.1256 5.1256 5.2692 5.2692 6.0422 6.0422 6.2800 6.2800 9.3663 9.3663 10.7172 10.7172 12.3606 12.3606 k = 0.5923-0.7367-0.4497 ( 2665 PWs) bands (ev): -6.5461 -6.5461 -6.4974 -6.4974 0.8326 0.8326 1.4893 1.4893 2.7921 2.7921 3.1476 3.1476 3.4226 3.4226 4.0759 4.0759 4.8471 4.8471 5.1259 5.1259 5.2693 5.2693 6.0517 6.0517 6.2926 6.2926 9.3132 9.3132 10.7583 10.7583 12.2807 12.2807 k = 0.6107-0.7281-0.4445 ( 2664 PWs) bands (ev): -6.5510 -6.5510 -6.4925 -6.4925 0.8132 0.8132 1.4812 1.4812 2.8194 2.8194 3.1629 3.1629 3.4319 3.4319 4.0678 4.0678 4.8451 4.8451 5.1262 5.1262 5.2695 5.2695 6.0633 6.0633 6.3077 6.3077 9.2528 9.2528 10.8032 10.8032 12.1956 12.1956 k = 0.6292-0.7195-0.4392 ( 2664 PWs) bands (ev): -6.5559 -6.5559 -6.4876 -6.4876 0.7920 0.7920 1.4715 1.4715 2.8506 2.8506 3.1796 3.1796 3.4429 3.4429 4.0586 4.0586 4.8427 4.8427 5.1266 5.1266 5.2696 5.2696 6.0767 6.0767 6.3251 6.3251 9.1868 9.1868 10.8496 10.8496 12.1087 12.1087 k = 0.6476-0.7109-0.4339 ( 2661 PWs) bands (ev): -6.5609 -6.5609 -6.4826 -6.4826 0.7697 0.7697 1.4602 1.4602 2.8850 2.8850 3.1972 3.1972 3.4558 3.4558 4.0486 4.0486 4.8400 4.8400 5.1270 5.1270 5.2698 5.2698 6.0920 6.0920 6.3447 6.3447 9.1166 9.1166 10.8952 10.8952 12.0224 12.0224 k = 0.6661-0.7022-0.4287 ( 2663 PWs) bands (ev): -6.5660 -6.5660 -6.4777 -6.4777 0.7468 0.7468 1.4475 1.4475 2.9220 2.9220 3.2152 3.2152 3.4703 3.4703 4.0382 4.0382 4.8368 4.8368 5.1275 5.1275 5.2699 5.2699 6.1090 6.1090 6.3662 6.3662 9.0435 9.0435 10.9372 10.9372 11.9381 11.9381 k = 0.6845-0.6936-0.4234 ( 2663 PWs) bands (ev): -6.5711 -6.5711 -6.4727 -6.4727 0.7238 0.7238 1.4337 1.4337 2.9608 2.9608 3.2331 3.2331 3.4864 3.4864 4.0274 4.0274 4.8334 4.8334 5.1279 5.1279 5.2701 5.2701 6.1275 6.1275 6.3893 6.3893 8.9687 8.9687 10.9726 10.9726 11.8565 11.8565 k = 0.7030-0.6850-0.4182 ( 2659 PWs) bands (ev): -6.5763 -6.5763 -6.4677 -6.4677 0.7012 0.7012 1.4191 1.4191 3.0006 3.0006 3.2507 3.2507 3.5041 3.5041 4.0166 4.0166 4.8296 4.8296 5.1284 5.1284 5.2702 5.2702 6.1473 6.1473 6.4140 6.4140 8.8933 8.8933 10.9979 10.9979 11.7779 11.7779 k = 0.7214-0.6764-0.4129 ( 2655 PWs) bands (ev): -6.5815 -6.5815 -6.4626 -6.4626 0.6793 0.6793 1.4039 1.4039 3.0407 3.0407 3.2675 3.2675 3.5229 3.5229 4.0060 4.0060 4.8256 4.8256 5.1289 5.1289 5.2702 5.2702 6.1682 6.1682 6.4399 6.4399 8.8184 8.8184 11.0095 11.0095 11.7027 11.7027 k = 0.7399-0.6678-0.4076 ( 2658 PWs) bands (ev): -6.5869 -6.5869 -6.4576 -6.4576 0.6586 0.6586 1.3883 1.3883 3.0803 3.0803 3.2832 3.2832 3.5427 3.5427 3.9960 3.9960 4.8212 4.8212 5.1294 5.1294 5.2702 5.2702 6.1899 6.1899 6.4667 6.4667 8.7449 8.7449 11.0049 11.0049 11.6316 11.6316 k = 0.7583-0.6592-0.4024 ( 2656 PWs) bands (ev): -6.5923 -6.5923 -6.4526 -6.4526 0.6393 0.6393 1.3728 1.3728 3.1188 3.1188 3.2976 3.2976 3.5630 3.5630 3.9867 3.9867 4.8167 4.8167 5.1300 5.1300 5.2702 5.2702 6.2121 6.2121 6.4942 6.4942 8.6739 8.6739 10.9833 10.9833 11.5660 11.5660 k = 0.7768-0.6505-0.3971 ( 2660 PWs) bands (ev): -6.5978 -6.5978 -6.4477 -6.4477 0.6217 0.6217 1.3575 1.3575 3.1555 3.1555 3.3104 3.3104 3.5835 3.5835 3.9784 3.9784 4.8121 4.8121 5.1304 5.1304 5.2700 5.2700 6.2345 6.2345 6.5222 6.5222 8.6065 8.6065 10.9466 10.9466 11.5068 11.5068 k = 0.7952-0.6419-0.3918 ( 2662 PWs) bands (ev): -6.6034 -6.6034 -6.4428 -6.4428 0.6060 0.6060 1.3428 1.3428 3.1900 3.1900 3.3212 3.3212 3.6037 3.6037 3.9713 3.9713 4.8075 4.8075 5.1309 5.1309 5.2698 5.2698 6.2566 6.2566 6.5504 6.5504 8.5434 8.5434 10.8982 10.8982 11.4549 11.4549 k = 0.8137-0.6333-0.3866 ( 2652 PWs) bands (ev): -6.6090 -6.6090 -6.4379 -6.4379 0.5923 0.5923 1.3288 1.3288 3.2219 3.2219 3.3300 3.3300 3.6232 3.6232 3.9653 3.9653 4.8032 4.8032 5.1315 5.1315 5.2696 5.2696 6.2782 6.2782 6.5785 6.5785 8.4857 8.4857 10.8422 10.8422 11.4102 11.4102 Writing output data file NiI2.save init_run : 0.30s CPU 0.49s WALL ( 1 calls) electrons : 91.58s CPU 93.04s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.02s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 91.57s CPU 93.03s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.05s CPU 0.06s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 316 calls) cegterg : 83.36s CPU 84.41s WALL ( 391 calls) Called by sum_band: Called by *egterg: h_psi : 62.68s CPU 63.59s WALL ( 6615 calls) s_psi : 1.64s CPU 1.71s WALL ( 6615 calls) g_psi : 0.08s CPU 0.09s WALL ( 5908 calls) cdiaghg : 21.41s CPU 21.56s WALL ( 6224 calls) cegterg:over : 1.62s CPU 1.65s WALL ( 5908 calls) cegterg:upda : 1.12s CPU 1.23s WALL ( 5908 calls) cegterg:last : 0.77s CPU 0.77s WALL ( 1023 calls) cdiaghg:chol : 1.21s CPU 1.13s WALL ( 6224 calls) cdiaghg:inve : 0.44s CPU 0.48s WALL ( 6224 calls) cdiaghg:para : 1.29s CPU 1.31s WALL ( 12448 calls) Called by h_psi: h_psi:vloc : 58.85s CPU 59.72s WALL ( 6615 calls) h_psi:vnl : 3.77s CPU 3.81s WALL ( 6615 calls) add_vuspsi : 2.09s CPU 2.12s WALL ( 6615 calls) General routines calbec : 1.66s CPU 1.68s WALL ( 6615 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 55.63s CPU 56.28s WALL ( 416632 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.16s WALL ( 632 calls) Parallel routines fft_scatter : 14.00s CPU 14.23s WALL ( 416655 calls) PWSCF : 1m41.37s CPU 2m 2.44s WALL This run was terminated on: 11:24:48 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=