Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:22: 9 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: ./Ba2HN.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 70 40 11 1747 752 119 Max 71 41 12 1749 768 123 Sum 2539 1465 419 62929 27349 4345 bravais-lattice index = 14 lattice parameter (alat) = 13.6356 a.u. unit-cell volume = 647.0815 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 321.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.635581 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.844343 celldm(5)= 0.844343 celldm(6)= 0.844343 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.844343 0.535803 0.000000 ) a(3) = ( 0.844343 0.245291 0.476358 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.575848 -0.961046 ) b(2) = ( 0.000000 1.866359 -0.961046 ) b(3) = ( 0.000000 0.000000 2.099263 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) H 1.00 1.00790 H( 1.00) N 5.00 14.00670 N( 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= 305 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032787 k( 2) = ( 0.0108696 -0.0171288 -0.0104462), wk = 0.0032787 k( 3) = ( 0.0217391 -0.0342576 -0.0208923), wk = 0.0032787 k( 4) = ( 0.0326087 -0.0513863 -0.0313385), wk = 0.0032787 k( 5) = ( 0.0434783 -0.0685151 -0.0417846), wk = 0.0032787 k( 6) = ( 0.0543478 -0.0856439 -0.0522308), wk = 0.0032787 k( 7) = ( 0.0652174 -0.1027727 -0.0626769), wk = 0.0032787 k( 8) = ( 0.0760870 -0.1199015 -0.0731231), wk = 0.0032787 k( 9) = ( 0.0869565 -0.1370302 -0.0835692), wk = 0.0032787 k( 10) = ( 0.0978261 -0.1541590 -0.0940154), wk = 0.0032787 k( 11) = ( 0.1086957 -0.1712878 -0.1044615), wk = 0.0032787 k( 12) = ( 0.1195652 -0.1884166 -0.1149077), wk = 0.0032787 k( 13) = ( 0.1304348 -0.2055453 -0.1253538), wk = 0.0032787 k( 14) = ( 0.1413043 -0.2226741 -0.1358000), wk = 0.0032787 k( 15) = ( 0.1521739 -0.2398029 -0.1462461), wk = 0.0032787 k( 16) = ( 0.1630435 -0.2569317 -0.1566923), wk = 0.0032787 k( 17) = ( 0.1739130 -0.2740605 -0.1671384), wk = 0.0032787 k( 18) = ( 0.1847826 -0.2911892 -0.1775846), wk = 0.0032787 k( 19) = ( 0.1956522 -0.3083180 -0.1880307), wk = 0.0032787 k( 20) = ( 0.2065217 -0.3254468 -0.1984769), wk = 0.0032787 k( 21) = ( 0.2173913 -0.3425756 -0.2089230), wk = 0.0032787 k( 22) = ( 0.2282609 -0.3597044 -0.2193692), wk = 0.0032787 k( 23) = ( 0.2391304 -0.3768331 -0.2298153), wk = 0.0032787 k( 24) = ( 0.2500000 -0.3939619 -0.2402615), wk = 0.0032787 k( 25) = ( 0.2608696 -0.4110907 -0.2507076), wk = 0.0032787 k( 26) = ( 0.2717391 -0.4282195 -0.2611538), wk = 0.0032787 k( 27) = ( 0.2826087 -0.4453482 -0.2715999), wk = 0.0032787 k( 28) = ( 0.2934783 -0.4624770 -0.2820461), wk = 0.0032787 k( 29) = ( 0.3043478 -0.4796058 -0.2924922), wk = 0.0032787 k( 30) = ( 0.3152174 -0.4967346 -0.3029384), wk = 0.0032787 k( 31) = ( 0.3260870 -0.5138634 -0.3133845), wk = 0.0032787 k( 32) = ( 0.3369565 -0.5309921 -0.3238307), wk = 0.0032787 k( 33) = ( 0.3478261 -0.5481209 -0.3342768), wk = 0.0032787 k( 34) = ( 0.3586956 -0.5652497 -0.3447230), wk = 0.0032787 k( 35) = ( 0.3695652 -0.5823785 -0.3551691), wk = 0.0032787 k( 36) = ( 0.3804348 -0.5995072 -0.3656153), wk = 0.0032787 k( 37) = ( 0.3913044 -0.6166360 -0.3760614), wk = 0.0032787 k( 38) = ( 0.4021739 -0.6337648 -0.3865076), wk = 0.0032787 k( 39) = ( 0.4130435 -0.6508936 -0.3969537), wk = 0.0032787 k( 40) = ( 0.4239130 -0.6680224 -0.4073999), wk = 0.0032787 k( 41) = ( 0.4347826 -0.6851511 -0.4178460), wk = 0.0032787 k( 42) = ( 0.4456522 -0.7022799 -0.4282922), wk = 0.0032787 k( 43) = ( 0.4565217 -0.7194087 -0.4387384), wk = 0.0032787 k( 44) = ( 0.4673913 -0.7365375 -0.4491845), wk = 0.0032787 k( 45) = ( 0.4782609 -0.7536663 -0.4596307), wk = 0.0032787 k( 46) = ( 0.4891304 -0.7707950 -0.4700768), wk = 0.0032787 k( 47) = ( 0.5000000 -0.7879238 -0.4805230), wk = 0.0032787 k( 48) = ( 0.5000000 -0.7879238 -0.4805230), wk = 0.0032787 k( 49) = ( 0.5000000 -0.7763546 -0.4994932), wk = 0.0032787 k( 50) = ( 0.5000000 -0.7647854 -0.5184635), wk = 0.0032787 k( 51) = ( 0.5000000 -0.7532162 -0.5374338), wk = 0.0032787 k( 52) = ( 0.5000000 -0.7416470 -0.5564041), wk = 0.0032787 k( 53) = ( 0.5000000 -0.7300778 -0.5753744), wk = 0.0032787 k( 54) = ( 0.5000000 -0.7185085 -0.5943447), wk = 0.0032787 k( 55) = ( 0.5000000 -0.7069393 -0.6133150), wk = 0.0032787 k( 56) = ( 0.5000000 -0.6953701 -0.6322852), wk = 0.0032787 k( 57) = ( 0.5000000 -0.6838009 -0.6512555), wk = 0.0032787 k( 58) = ( 0.5000000 -0.6722317 -0.6702258), wk = 0.0032787 k( 59) = ( 0.5000000 -0.6606625 -0.6891961), wk = 0.0032787 k( 60) = ( 0.5000000 -0.6490933 -0.7081664), wk = 0.0032787 k( 61) = ( 0.5000000 -0.6375241 -0.7271367), wk = 0.0032787 k( 62) = ( 0.5000000 -0.6259549 -0.7461069), wk = 0.0032787 k( 63) = ( 0.5000000 -0.6143857 -0.7650772), wk = 0.0032787 k( 64) = ( 0.5000000 -0.6028164 -0.7840475), wk = 0.0032787 k( 65) = ( 0.5000000 -0.5912472 -0.8030178), wk = 0.0032787 k( 66) = ( 0.5000000 -0.5796780 -0.8219881), wk = 0.0032787 k( 67) = ( 0.5000000 -0.5681088 -0.8409584), wk = 0.0032787 k( 68) = ( 0.5000000 -0.5565396 -0.8599286), wk = 0.0032787 k( 69) = ( 0.5000000 -0.5449704 -0.8788989), wk = 0.0032787 k( 70) = ( 0.5000000 -0.5334012 -0.8978692), wk = 0.0032787 k( 71) = ( 0.5000000 -0.5218320 -0.9168395), wk = 0.0032787 k( 72) = ( 0.5000000 -0.5102627 -0.9358098), wk = 0.0032787 k( 73) = ( 0.5000000 -0.4986935 -0.9547801), wk = 0.0032787 k( 74) = ( 0.5000000 -0.4871243 -0.9737503), wk = 0.0032787 k( 75) = ( 0.5000000 -0.4755551 -0.9927206), wk = 0.0032787 k( 76) = ( 0.5000000 -0.4639859 -1.0116909), wk = 0.0032787 k( 77) = ( 0.5000000 -0.4524167 -1.0306612), wk = 0.0032787 k( 78) = ( 0.5000000 -0.4408475 -1.0496315), wk = 0.0032787 k( 79) = ( 0.8140356 -0.3496166 -0.8724603), wk = 0.0032787 k( 80) = ( 0.8077549 -0.3397191 -0.8532394), wk = 0.0032787 k( 81) = ( 0.8014742 -0.3298217 -0.8340185), wk = 0.0032787 k( 82) = ( 0.7951935 -0.3199243 -0.8147976), wk = 0.0032787 k( 83) = ( 0.7889128 -0.3100268 -0.7955767), wk = 0.0032787 k( 84) = ( 0.7826320 -0.3001294 -0.7763557), wk = 0.0032787 k( 85) = ( 0.7763513 -0.2902319 -0.7571348), wk = 0.0032787 k( 86) = ( 0.7700706 -0.2803345 -0.7379139), wk = 0.0032787 k( 87) = ( 0.7637899 -0.2704370 -0.7186930), wk = 0.0032787 k( 88) = ( 0.7575092 -0.2605396 -0.6994721), wk = 0.0032787 k( 89) = ( 0.7512285 -0.2506421 -0.6802511), wk = 0.0032787 k( 90) = ( 0.7449478 -0.2407447 -0.6610302), wk = 0.0032787 k( 91) = ( 0.7386670 -0.2308472 -0.6418093), wk = 0.0032787 k( 92) = ( 0.7323863 -0.2209498 -0.6225884), wk = 0.0032787 k( 93) = ( 0.7261056 -0.2110524 -0.6033675), wk = 0.0032787 k( 94) = ( 0.7198249 -0.2011549 -0.5841466), wk = 0.0032787 k( 95) = ( 0.7135442 -0.1912575 -0.5649256), wk = 0.0032787 k( 96) = ( 0.7072635 -0.1813600 -0.5457047), wk = 0.0032787 k( 97) = ( 0.7009828 -0.1714626 -0.5264838), wk = 0.0032787 k( 98) = ( 0.6947021 -0.1615651 -0.5072629), wk = 0.0032787 k( 99) = ( 0.6884214 -0.1516677 -0.4880420), wk = 0.0032787 k( 100) = ( 0.6821406 -0.1417702 -0.4688210), wk = 0.0032787 k( 101) = ( 0.6758599 -0.1318728 -0.4496001), wk = 0.0032787 k( 102) = ( 0.6695792 -0.1219753 -0.4303792), wk = 0.0032787 k( 103) = ( 0.6632985 -0.1120779 -0.4111583), wk = 0.0032787 k( 104) = ( 0.6570178 -0.1021805 -0.3919374), wk = 0.0032787 k( 105) = ( 0.6507371 -0.0922830 -0.3727165), wk = 0.0032787 k( 106) = ( 0.6444564 -0.0823856 -0.3534955), wk = 0.0032787 k( 107) = ( 0.6381757 -0.0724881 -0.3342746), wk = 0.0032787 k( 108) = ( 0.6318949 -0.0625907 -0.3150537), wk = 0.0032787 k( 109) = ( 0.6256142 -0.0526932 -0.2958328), wk = 0.0032787 k( 110) = ( 0.6193335 -0.0427958 -0.2766119), wk = 0.0032787 k( 111) = ( 0.6130528 -0.0328983 -0.2573909), wk = 0.0032787 k( 112) = ( 0.6067721 -0.0230009 -0.2381700), wk = 0.0032787 k( 113) = ( 0.6004914 -0.0131035 -0.2189491), wk = 0.0032787 k( 114) = ( 0.5942107 -0.0032060 -0.1997282), wk = 0.0032787 k( 115) = ( 0.5879300 0.0066914 -0.1805073), wk = 0.0032787 k( 116) = ( 0.5816493 0.0165889 -0.1612864), wk = 0.0032787 k( 117) = ( 0.5753685 0.0264863 -0.1420654), wk = 0.0032787 k( 118) = ( 0.5690878 0.0363838 -0.1228445), wk = 0.0032787 k( 119) = ( 0.5628071 0.0462812 -0.1036236), wk = 0.0032787 k( 120) = ( 0.5565264 0.0561787 -0.0844027), wk = 0.0032787 k( 121) = ( 0.5502457 0.0660761 -0.0651818), wk = 0.0032787 k( 122) = ( 0.5439650 0.0759736 -0.0459608), wk = 0.0032787 k( 123) = ( 0.5376843 0.0858710 -0.0267399), wk = 0.0032787 k( 124) = ( 0.5314036 0.0957684 -0.0075190), wk = 0.0032787 k( 125) = ( 0.5251229 0.1056659 0.0117019), wk = 0.0032787 k( 126) = ( 0.5188421 0.1155633 0.0309228), wk = 0.0032787 k( 127) = ( 0.5125614 0.1254608 0.0501437), wk = 0.0032787 k( 128) = ( 0.5062807 0.1353582 0.0693647), wk = 0.0032787 k( 129) = ( 0.5000000 0.1452557 0.0885856), wk = 0.0032787 k( 130) = ( 0.5000000 0.1452557 0.0885856), wk = 0.0032787 k( 131) = ( 0.4782609 0.1389402 0.0847340), wk = 0.0032787 k( 132) = ( 0.4565217 0.1326247 0.0808825), wk = 0.0032787 k( 133) = ( 0.4347826 0.1263093 0.0770309), wk = 0.0032787 k( 134) = ( 0.4130435 0.1199938 0.0731794), wk = 0.0032787 k( 135) = ( 0.3913044 0.1136783 0.0693278), wk = 0.0032787 k( 136) = ( 0.3695652 0.1073629 0.0654763), wk = 0.0032787 k( 137) = ( 0.3478261 0.1010474 0.0616247), wk = 0.0032787 k( 138) = ( 0.3260870 0.0947320 0.0577732), wk = 0.0032787 k( 139) = ( 0.3043478 0.0884165 0.0539217), wk = 0.0032787 k( 140) = ( 0.2826087 0.0821010 0.0500701), wk = 0.0032787 k( 141) = ( 0.2608696 0.0757856 0.0462186), wk = 0.0032787 k( 142) = ( 0.2391304 0.0694701 0.0423670), wk = 0.0032787 k( 143) = ( 0.2173913 0.0631546 0.0385155), wk = 0.0032787 k( 144) = ( 0.1956522 0.0568392 0.0346639), wk = 0.0032787 k( 145) = ( 0.1739130 0.0505237 0.0308124), wk = 0.0032787 k( 146) = ( 0.1521739 0.0442082 0.0269608), wk = 0.0032787 k( 147) = ( 0.1304348 0.0378928 0.0231093), wk = 0.0032787 k( 148) = ( 0.1086957 0.0315773 0.0192577), wk = 0.0032787 k( 149) = ( 0.0869565 0.0252619 0.0154062), wk = 0.0032787 k( 150) = ( 0.0652174 0.0189464 0.0115546), wk = 0.0032787 k( 151) = ( 0.0434783 0.0126309 0.0077031), wk = 0.0032787 k( 152) = ( 0.0217391 0.0063155 0.0038515), wk = 0.0032787 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032787 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032787 k( 155) = ( 0.0063515 -0.0100090 -0.0194376), wk = 0.0032787 k( 156) = ( 0.0127030 -0.0200181 -0.0388752), wk = 0.0032787 k( 157) = ( 0.0190546 -0.0300271 -0.0583129), wk = 0.0032787 k( 158) = ( 0.0254061 -0.0400361 -0.0777505), wk = 0.0032787 k( 159) = ( 0.0317576 -0.0500452 -0.0971881), wk = 0.0032787 k( 160) = ( 0.0381091 -0.0600542 -0.1166257), wk = 0.0032787 k( 161) = ( 0.0444607 -0.0700632 -0.1360634), wk = 0.0032787 k( 162) = ( 0.0508122 -0.0800723 -0.1555010), wk = 0.0032787 k( 163) = ( 0.0571637 -0.0900813 -0.1749386), wk = 0.0032787 k( 164) = ( 0.0635152 -0.1000903 -0.1943762), wk = 0.0032787 k( 165) = ( 0.0698668 -0.1100994 -0.2138138), wk = 0.0032787 k( 166) = ( 0.0762183 -0.1201084 -0.2332514), wk = 0.0032787 k( 167) = ( 0.0825698 -0.1301174 -0.2526891), wk = 0.0032787 k( 168) = ( 0.0889213 -0.1401264 -0.2721267), wk = 0.0032787 k( 169) = ( 0.0952728 -0.1501355 -0.2915643), wk = 0.0032787 k( 170) = ( 0.1016244 -0.1601445 -0.3110019), wk = 0.0032787 k( 171) = ( 0.1079759 -0.1701535 -0.3304395), wk = 0.0032787 k( 172) = ( 0.1143274 -0.1801626 -0.3498772), wk = 0.0032787 k( 173) = ( 0.1206789 -0.1901716 -0.3693148), wk = 0.0032787 k( 174) = ( 0.1270304 -0.2001806 -0.3887524), wk = 0.0032787 k( 175) = ( 0.1333820 -0.2101897 -0.4081900), wk = 0.0032787 k( 176) = ( 0.1397335 -0.2201987 -0.4276276), wk = 0.0032787 k( 177) = ( 0.1460850 -0.2302077 -0.4470653), wk = 0.0032787 k( 178) = ( 0.1524365 -0.2402167 -0.4665029), wk = 0.0032787 k( 179) = ( 0.1587881 -0.2502258 -0.4859405), wk = 0.0032787 k( 180) = ( 0.1651396 -0.2602348 -0.5053781), wk = 0.0032787 k( 181) = ( 0.1714911 -0.2702438 -0.5248157), wk = 0.0032787 k( 182) = ( 0.1778426 -0.2802529 -0.5442533), wk = 0.0032787 k( 183) = ( 0.1841942 -0.2902619 -0.5636910), wk = 0.0032787 k( 184) = ( 0.1905457 -0.3002709 -0.5831286), wk = 0.0032787 k( 185) = ( 0.1968972 -0.3102800 -0.6025662), wk = 0.0032787 k( 186) = ( 0.2032487 -0.3202890 -0.6220038), wk = 0.0032787 k( 187) = ( 0.2096002 -0.3302980 -0.6414415), wk = 0.0032787 k( 188) = ( 0.2159518 -0.3403071 -0.6608791), wk = 0.0032787 k( 189) = ( 0.2223033 -0.3503161 -0.6803167), wk = 0.0032787 k( 190) = ( 0.2286548 -0.3603251 -0.6997543), wk = 0.0032787 k( 191) = ( 0.2350063 -0.3703342 -0.7191919), wk = 0.0032787 k( 192) = ( 0.2413579 -0.3803432 -0.7386296), wk = 0.0032787 k( 193) = ( 0.2477094 -0.3903522 -0.7580672), wk = 0.0032787 k( 194) = ( 0.2540609 -0.4003613 -0.7775048), wk = 0.0032787 k( 195) = ( 0.2604124 -0.4103703 -0.7969424), wk = 0.0032787 k( 196) = ( 0.2667639 -0.4203793 -0.8163801), wk = 0.0032787 k( 197) = ( 0.2731155 -0.4303884 -0.8358177), wk = 0.0032787 k( 198) = ( 0.2794670 -0.4403974 -0.8552553), wk = 0.0032787 k( 199) = ( 0.2858185 -0.4504064 -0.8746929), wk = 0.0032787 k( 200) = ( 0.2921700 -0.4604154 -0.8941305), wk = 0.0032787 k( 201) = ( 0.2985216 -0.4704245 -0.9135681), wk = 0.0032787 k( 202) = ( 0.3048731 -0.4804335 -0.9330058), wk = 0.0032787 k( 203) = ( 0.3112246 -0.4904425 -0.9524434), wk = 0.0032787 k( 204) = ( 0.3175761 -0.5004516 -0.9718810), wk = 0.0032787 k( 205) = ( 0.3239276 -0.5104606 -0.9913186), wk = 0.0032787 k( 206) = ( 0.3302792 -0.5204696 -1.0107562), wk = 0.0032787 k( 207) = ( 0.3366307 -0.5304787 -1.0301939), wk = 0.0032787 k( 208) = ( 0.3429822 -0.5404877 -1.0496315), wk = 0.0032787 k( 209) = ( 0.6570178 -0.3952320 -0.9610459), wk = 0.0032787 k( 210) = ( 0.6507371 -0.3736125 -0.9610459), wk = 0.0032787 k( 211) = ( 0.6444564 -0.3519930 -0.9610459), wk = 0.0032787 k( 212) = ( 0.6381757 -0.3303735 -0.9610459), wk = 0.0032787 k( 213) = ( 0.6318949 -0.3087540 -0.9610459), wk = 0.0032787 k( 214) = ( 0.6256142 -0.2871345 -0.9610459), wk = 0.0032787 k( 215) = ( 0.6193335 -0.2655150 -0.9610459), wk = 0.0032787 k( 216) = ( 0.6130528 -0.2438955 -0.9610459), wk = 0.0032787 k( 217) = ( 0.6067721 -0.2222760 -0.9610459), wk = 0.0032787 k( 218) = ( 0.6004914 -0.2006565 -0.9610459), wk = 0.0032787 k( 219) = ( 0.5942107 -0.1790370 -0.9610459), wk = 0.0032787 k( 220) = ( 0.5879300 -0.1574175 -0.9610459), wk = 0.0032787 k( 221) = ( 0.5816493 -0.1357979 -0.9610459), wk = 0.0032787 k( 222) = ( 0.5753685 -0.1141784 -0.9610459), wk = 0.0032787 k( 223) = ( 0.5690878 -0.0925589 -0.9610459), wk = 0.0032787 k( 224) = ( 0.5628071 -0.0709394 -0.9610459), wk = 0.0032787 k( 225) = ( 0.5565264 -0.0493199 -0.9610459), wk = 0.0032787 k( 226) = ( 0.5502457 -0.0277004 -0.9610459), wk = 0.0032787 k( 227) = ( 0.5439650 -0.0060809 -0.9610459), wk = 0.0032787 k( 228) = ( 0.5376843 0.0155386 -0.9610459), wk = 0.0032787 k( 229) = ( 0.5314036 0.0371581 -0.9610459), wk = 0.0032787 k( 230) = ( 0.5251229 0.0587776 -0.9610459), wk = 0.0032787 k( 231) = ( 0.5188421 0.0803971 -0.9610459), wk = 0.0032787 k( 232) = ( 0.5125614 0.1020167 -0.9610459), wk = 0.0032787 k( 233) = ( 0.5062807 0.1236362 -0.9610459), wk = 0.0032787 k( 234) = ( 0.5000000 0.1452557 -0.9610459), wk = 0.0032787 k( 235) = ( 0.5000000 0.1452557 -0.9610459), wk = 0.0032787 k( 236) = ( 0.5174464 0.1503240 -0.9512031), wk = 0.0032787 k( 237) = ( 0.5348928 0.1553924 -0.9413602), wk = 0.0032787 k( 238) = ( 0.5523393 0.1604608 -0.9315174), wk = 0.0032787 k( 239) = ( 0.5697857 0.1655292 -0.9216745), wk = 0.0032787 k( 240) = ( 0.5872321 0.1705976 -0.9118317), wk = 0.0032787 k( 241) = ( 0.6046785 0.1756660 -0.9019889), wk = 0.0032787 k( 242) = ( 0.6221250 0.1807343 -0.8921460), wk = 0.0032787 k( 243) = ( 0.6395714 0.1858027 -0.8823032), wk = 0.0032787 k( 244) = ( 0.6570178 0.1908711 -0.8724603), wk = 0.0032787 k( 245) = ( 0.6570178 0.1908711 -0.8724603), wk = 0.0032787 k( 246) = ( 0.6533662 0.1898103 -0.8501104), wk = 0.0032787 k( 247) = ( 0.6497146 0.1887495 -0.8277605), wk = 0.0032787 k( 248) = ( 0.6460631 0.1876886 -0.8054106), wk = 0.0032787 k( 249) = ( 0.6424115 0.1866278 -0.7830607), wk = 0.0032787 k( 250) = ( 0.6387599 0.1855670 -0.7607108), wk = 0.0032787 k( 251) = ( 0.6351083 0.1845062 -0.7383609), wk = 0.0032787 k( 252) = ( 0.6314568 0.1834453 -0.7160110), wk = 0.0032787 k( 253) = ( 0.6278052 0.1823845 -0.6936611), wk = 0.0032787 k( 254) = ( 0.6241536 0.1813237 -0.6713112), wk = 0.0032787 k( 255) = ( 0.6205020 0.1802629 -0.6489613), wk = 0.0032787 k( 256) = ( 0.6168505 0.1792020 -0.6266114), wk = 0.0032787 k( 257) = ( 0.6131989 0.1781412 -0.6042615), wk = 0.0032787 k( 258) = ( 0.6095473 0.1770804 -0.5819116), wk = 0.0032787 k( 259) = ( 0.6058957 0.1760196 -0.5595617), wk = 0.0032787 k( 260) = ( 0.6022441 0.1749587 -0.5372118), wk = 0.0032787 k( 261) = ( 0.5985926 0.1738979 -0.5148619), wk = 0.0032787 k( 262) = ( 0.5949410 0.1728371 -0.4925120), wk = 0.0032787 k( 263) = ( 0.5912894 0.1717763 -0.4701621), wk = 0.0032787 k( 264) = ( 0.5876378 0.1707154 -0.4478121), wk = 0.0032787 k( 265) = ( 0.5839863 0.1696546 -0.4254622), wk = 0.0032787 k( 266) = ( 0.5803347 0.1685938 -0.4031123), wk = 0.0032787 k( 267) = ( 0.5766831 0.1675330 -0.3807624), wk = 0.0032787 k( 268) = ( 0.5730315 0.1664721 -0.3584125), wk = 0.0032787 k( 269) = ( 0.5693800 0.1654113 -0.3360626), wk = 0.0032787 k( 270) = ( 0.5657284 0.1643505 -0.3137127), wk = 0.0032787 k( 271) = ( 0.5620768 0.1632897 -0.2913628), wk = 0.0032787 k( 272) = ( 0.5584252 0.1622289 -0.2690129), wk = 0.0032787 k( 273) = ( 0.5547737 0.1611680 -0.2466630), wk = 0.0032787 k( 274) = ( 0.5511221 0.1601072 -0.2243131), wk = 0.0032787 k( 275) = ( 0.5474705 0.1590464 -0.2019632), wk = 0.0032787 k( 276) = ( 0.5438189 0.1579856 -0.1796133), wk = 0.0032787 k( 277) = ( 0.5401673 0.1569247 -0.1572634), wk = 0.0032787 k( 278) = ( 0.5365158 0.1558639 -0.1349135), wk = 0.0032787 k( 279) = ( 0.5328642 0.1548031 -0.1125636), wk = 0.0032787 k( 280) = ( 0.5292126 0.1537423 -0.0902137), wk = 0.0032787 k( 281) = ( 0.5255610 0.1526814 -0.0678638), wk = 0.0032787 k( 282) = ( 0.5219095 0.1516206 -0.0455139), wk = 0.0032787 k( 283) = ( 0.5182579 0.1505598 -0.0231640), wk = 0.0032787 k( 284) = ( 0.5146063 0.1494990 -0.0008140), wk = 0.0032787 k( 285) = ( 0.5109547 0.1484381 0.0215359), wk = 0.0032787 k( 286) = ( 0.5073032 0.1473773 0.0438858), wk = 0.0032787 k( 287) = ( 0.5036516 0.1463165 0.0662357), wk = 0.0032787 k( 288) = ( 0.5000000 0.1452557 0.0885856), wk = 0.0032787 k( 289) = ( 0.5000000 -0.7879238 -0.4805230), wk = 0.0032787 k( 290) = ( 0.5196272 -0.7788453 -0.4749864), wk = 0.0032787 k( 291) = ( 0.5392545 -0.7697668 -0.4694498), wk = 0.0032787 k( 292) = ( 0.5588817 -0.7606884 -0.4639132), wk = 0.0032787 k( 293) = ( 0.5785089 -0.7516099 -0.4583766), wk = 0.0032787 k( 294) = ( 0.5981361 -0.7425314 -0.4528400), wk = 0.0032787 k( 295) = ( 0.6177634 -0.7334529 -0.4473034), wk = 0.0032787 k( 296) = ( 0.6373906 -0.7243745 -0.4417668), wk = 0.0032787 k( 297) = ( 0.6570178 -0.7152960 -0.4362302), wk = 0.0032787 k( 298) = ( 0.6766450 -0.7062175 -0.4306936), wk = 0.0032787 k( 299) = ( 0.6962723 -0.6971390 -0.4251570), wk = 0.0032787 k( 300) = ( 0.7158995 -0.6880605 -0.4196204), wk = 0.0032787 k( 301) = ( 0.7355267 -0.6789821 -0.4140838), wk = 0.0032787 k( 302) = ( 0.7551539 -0.6699036 -0.4085472), wk = 0.0032787 k( 303) = ( 0.7747811 -0.6608251 -0.4030106), wk = 0.0032787 k( 304) = ( 0.7944084 -0.6517466 -0.3974740), wk = 0.0032787 k( 305) = ( 0.8140356 -0.6426682 -0.3919374), wk = 0.0032787 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032787 k( 2) = ( 0.0108696 -0.0000000 0.0000000), wk = 0.0032787 k( 3) = ( 0.0217391 0.0000000 0.0000000), wk = 0.0032787 k( 4) = ( 0.0326087 -0.0000000 -0.0000000), wk = 0.0032787 k( 5) = ( 0.0434783 0.0000000 0.0000000), wk = 0.0032787 k( 6) = ( 0.0543478 0.0000000 0.0000000), wk = 0.0032787 k( 7) = ( 0.0652174 -0.0000000 -0.0000000), wk = 0.0032787 k( 8) = ( 0.0760870 -0.0000000 -0.0000000), wk = 0.0032787 k( 9) = ( 0.0869565 0.0000000 0.0000000), wk = 0.0032787 k( 10) = ( 0.0978261 -0.0000000 -0.0000000), wk = 0.0032787 k( 11) = ( 0.1086957 0.0000000 0.0000000), wk = 0.0032787 k( 12) = ( 0.1195652 0.0000000 0.0000000), wk = 0.0032787 k( 13) = ( 0.1304348 -0.0000000 -0.0000000), wk = 0.0032787 k( 14) = ( 0.1413043 -0.0000000 0.0000000), wk = 0.0032787 k( 15) = ( 0.1521739 0.0000000 0.0000000), wk = 0.0032787 k( 16) = ( 0.1630435 0.0000000 0.0000000), wk = 0.0032787 k( 17) = ( 0.1739130 0.0000000 0.0000000), wk = 0.0032787 k( 18) = ( 0.1847826 0.0000000 0.0000000), wk = 0.0032787 k( 19) = ( 0.1956522 0.0000000 0.0000000), wk = 0.0032787 k( 20) = ( 0.2065217 0.0000000 -0.0000000), wk = 0.0032787 k( 21) = ( 0.2173913 0.0000000 0.0000000), wk = 0.0032787 k( 22) = ( 0.2282609 0.0000000 0.0000000), wk = 0.0032787 k( 23) = ( 0.2391304 -0.0000000 0.0000000), wk = 0.0032787 k( 24) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0032787 k( 25) = ( 0.2608696 0.0000000 0.0000000), wk = 0.0032787 k( 26) = ( 0.2717391 -0.0000000 0.0000000), wk = 0.0032787 k( 27) = ( 0.2826087 -0.0000000 0.0000000), wk = 0.0032787 k( 28) = ( 0.2934783 -0.0000000 -0.0000000), wk = 0.0032787 k( 29) = ( 0.3043478 0.0000000 0.0000000), wk = 0.0032787 k( 30) = ( 0.3152174 0.0000000 -0.0000000), wk = 0.0032787 k( 31) = ( 0.3260870 0.0000000 0.0000000), wk = 0.0032787 k( 32) = ( 0.3369565 0.0000000 -0.0000000), wk = 0.0032787 k( 33) = ( 0.3478261 0.0000000 0.0000000), wk = 0.0032787 k( 34) = ( 0.3586956 -0.0000000 0.0000000), wk = 0.0032787 k( 35) = ( 0.3695652 0.0000000 0.0000000), wk = 0.0032787 k( 36) = ( 0.3804348 -0.0000000 0.0000000), wk = 0.0032787 k( 37) = ( 0.3913044 -0.0000000 0.0000000), wk = 0.0032787 k( 38) = ( 0.4021739 -0.0000000 0.0000000), wk = 0.0032787 k( 39) = ( 0.4130435 0.0000000 -0.0000000), wk = 0.0032787 k( 40) = ( 0.4239130 -0.0000000 -0.0000000), wk = 0.0032787 k( 41) = ( 0.4347826 -0.0000000 0.0000000), wk = 0.0032787 k( 42) = ( 0.4456522 0.0000000 0.0000000), wk = 0.0032787 k( 43) = ( 0.4565217 0.0000000 0.0000000), wk = 0.0032787 k( 44) = ( 0.4673913 0.0000000 0.0000000), wk = 0.0032787 k( 45) = ( 0.4782609 -0.0000000 0.0000000), wk = 0.0032787 k( 46) = ( 0.4891304 -0.0000000 0.0000000), wk = 0.0032787 k( 47) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0032787 k( 48) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0032787 k( 49) = ( 0.5000000 0.0061988 -0.0061988), wk = 0.0032787 k( 50) = ( 0.5000000 0.0123976 -0.0123976), wk = 0.0032787 k( 51) = ( 0.5000000 0.0185964 -0.0185964), wk = 0.0032787 k( 52) = ( 0.5000000 0.0247953 -0.0247952), wk = 0.0032787 k( 53) = ( 0.5000000 0.0309941 -0.0309941), wk = 0.0032787 k( 54) = ( 0.5000000 0.0371929 -0.0371929), wk = 0.0032787 k( 55) = ( 0.5000000 0.0433917 -0.0433917), wk = 0.0032787 k( 56) = ( 0.5000000 0.0495905 -0.0495905), wk = 0.0032787 k( 57) = ( 0.5000000 0.0557893 -0.0557893), wk = 0.0032787 k( 58) = ( 0.5000000 0.0619881 -0.0619881), wk = 0.0032787 k( 59) = ( 0.5000000 0.0681869 -0.0681869), wk = 0.0032787 k( 60) = ( 0.5000000 0.0743858 -0.0743858), wk = 0.0032787 k( 61) = ( 0.5000000 0.0805846 -0.0805846), wk = 0.0032787 k( 62) = ( 0.5000000 0.0867834 -0.0867834), wk = 0.0032787 k( 63) = ( 0.5000000 0.0929822 -0.0929822), wk = 0.0032787 k( 64) = ( 0.5000000 0.0991810 -0.0991810), wk = 0.0032787 k( 65) = ( 0.5000000 0.1053798 -0.1053798), wk = 0.0032787 k( 66) = ( 0.5000000 0.1115786 -0.1115786), wk = 0.0032787 k( 67) = ( 0.5000000 0.1177775 -0.1177775), wk = 0.0032787 k( 68) = ( 0.5000000 0.1239763 -0.1239763), wk = 0.0032787 k( 69) = ( 0.5000000 0.1301751 -0.1301751), wk = 0.0032787 k( 70) = ( 0.5000000 0.1363739 -0.1363739), wk = 0.0032787 k( 71) = ( 0.5000000 0.1425727 -0.1425727), wk = 0.0032787 k( 72) = ( 0.5000000 0.1487715 -0.1487715), wk = 0.0032787 k( 73) = ( 0.5000000 0.1549703 -0.1549703), wk = 0.0032787 k( 74) = ( 0.5000000 0.1611692 -0.1611691), wk = 0.0032787 k( 75) = ( 0.5000000 0.1673680 -0.1673680), wk = 0.0032787 k( 76) = ( 0.5000000 0.1735668 -0.1735668), wk = 0.0032787 k( 77) = ( 0.5000000 0.1797656 -0.1797656), wk = 0.0032787 k( 78) = ( 0.5000000 0.1859644 -0.1859644), wk = 0.0032787 k( 79) = ( 0.8140356 0.5000000 0.1859644), wk = 0.0032787 k( 80) = ( 0.8077549 0.5000000 0.1922451), wk = 0.0032787 k( 81) = ( 0.8014742 0.5000000 0.1985258), wk = 0.0032787 k( 82) = ( 0.7951935 0.5000000 0.2048065), wk = 0.0032787 k( 83) = ( 0.7889128 0.5000000 0.2110872), wk = 0.0032787 k( 84) = ( 0.7826320 0.5000000 0.2173680), wk = 0.0032787 k( 85) = ( 0.7763513 0.5000000 0.2236487), wk = 0.0032787 k( 86) = ( 0.7700706 0.5000000 0.2299294), wk = 0.0032787 k( 87) = ( 0.7637899 0.5000000 0.2362101), wk = 0.0032787 k( 88) = ( 0.7575092 0.5000000 0.2424908), wk = 0.0032787 k( 89) = ( 0.7512285 0.5000000 0.2487715), wk = 0.0032787 k( 90) = ( 0.7449478 0.5000000 0.2550522), wk = 0.0032787 k( 91) = ( 0.7386670 0.5000000 0.2613330), wk = 0.0032787 k( 92) = ( 0.7323863 0.5000000 0.2676137), wk = 0.0032787 k( 93) = ( 0.7261056 0.5000000 0.2738944), wk = 0.0032787 k( 94) = ( 0.7198249 0.5000000 0.2801751), wk = 0.0032787 k( 95) = ( 0.7135442 0.5000000 0.2864558), wk = 0.0032787 k( 96) = ( 0.7072635 0.5000000 0.2927365), wk = 0.0032787 k( 97) = ( 0.7009828 0.5000000 0.2990172), wk = 0.0032787 k( 98) = ( 0.6947021 0.5000000 0.3052979), wk = 0.0032787 k( 99) = ( 0.6884214 0.5000000 0.3115786), wk = 0.0032787 k( 100) = ( 0.6821406 0.5000000 0.3178594), wk = 0.0032787 k( 101) = ( 0.6758599 0.5000000 0.3241401), wk = 0.0032787 k( 102) = ( 0.6695792 0.5000000 0.3304208), wk = 0.0032787 k( 103) = ( 0.6632985 0.5000000 0.3367015), wk = 0.0032787 k( 104) = ( 0.6570178 0.5000000 0.3429822), wk = 0.0032787 k( 105) = ( 0.6507371 0.5000000 0.3492629), wk = 0.0032787 k( 106) = ( 0.6444564 0.5000000 0.3555436), wk = 0.0032787 k( 107) = ( 0.6381757 0.5000000 0.3618243), wk = 0.0032787 k( 108) = ( 0.6318949 0.5000000 0.3681050), wk = 0.0032787 k( 109) = ( 0.6256142 0.5000000 0.3743858), wk = 0.0032787 k( 110) = ( 0.6193335 0.5000000 0.3806665), wk = 0.0032787 k( 111) = ( 0.6130528 0.5000000 0.3869472), wk = 0.0032787 k( 112) = ( 0.6067721 0.5000000 0.3932279), wk = 0.0032787 k( 113) = ( 0.6004914 0.5000000 0.3995086), wk = 0.0032787 k( 114) = ( 0.5942107 0.5000000 0.4057893), wk = 0.0032787 k( 115) = ( 0.5879300 0.5000000 0.4120700), wk = 0.0032787 k( 116) = ( 0.5816493 0.5000000 0.4183508), wk = 0.0032787 k( 117) = ( 0.5753685 0.5000000 0.4246315), wk = 0.0032787 k( 118) = ( 0.5690878 0.5000000 0.4309122), wk = 0.0032787 k( 119) = ( 0.5628071 0.5000000 0.4371929), wk = 0.0032787 k( 120) = ( 0.5565264 0.5000000 0.4434736), wk = 0.0032787 k( 121) = ( 0.5502457 0.5000000 0.4497543), wk = 0.0032787 k( 122) = ( 0.5439650 0.5000000 0.4560350), wk = 0.0032787 k( 123) = ( 0.5376843 0.5000000 0.4623157), wk = 0.0032787 k( 124) = ( 0.5314036 0.5000000 0.4685964), wk = 0.0032787 k( 125) = ( 0.5251229 0.5000000 0.4748772), wk = 0.0032787 k( 126) = ( 0.5188421 0.5000000 0.4811579), wk = 0.0032787 k( 127) = ( 0.5125614 0.5000000 0.4874386), wk = 0.0032787 k( 128) = ( 0.5062807 0.5000000 0.4937193), wk = 0.0032787 k( 129) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032787 k( 130) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032787 k( 131) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0032787 k( 132) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0032787 k( 133) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0032787 k( 134) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0032787 k( 135) = ( 0.3913044 0.3913044 0.3913044), wk = 0.0032787 k( 136) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0032787 k( 137) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0032787 k( 138) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0032787 k( 139) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0032787 k( 140) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0032787 k( 141) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0032787 k( 142) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0032787 k( 143) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0032787 k( 144) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0032787 k( 145) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0032787 k( 146) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0032787 k( 147) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0032787 k( 148) = ( 0.1086957 0.1086957 0.1086957), wk = 0.0032787 k( 149) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0032787 k( 150) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0032787 k( 151) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0032787 k( 152) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0032787 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032787 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032787 k( 155) = ( 0.0063515 -0.0000000 -0.0063515), wk = 0.0032787 k( 156) = ( 0.0127030 -0.0000000 -0.0127030), wk = 0.0032787 k( 157) = ( 0.0190546 -0.0000000 -0.0190546), wk = 0.0032787 k( 158) = ( 0.0254061 0.0000000 -0.0254061), wk = 0.0032787 k( 159) = ( 0.0317576 -0.0000000 -0.0317576), wk = 0.0032787 k( 160) = ( 0.0381091 0.0000000 -0.0381091), wk = 0.0032787 k( 161) = ( 0.0444607 0.0000000 -0.0444607), wk = 0.0032787 k( 162) = ( 0.0508122 0.0000000 -0.0508122), wk = 0.0032787 k( 163) = ( 0.0571637 -0.0000000 -0.0571637), wk = 0.0032787 k( 164) = ( 0.0635152 -0.0000000 -0.0635152), wk = 0.0032787 k( 165) = ( 0.0698668 0.0000000 -0.0698668), wk = 0.0032787 k( 166) = ( 0.0762183 -0.0000000 -0.0762183), wk = 0.0032787 k( 167) = ( 0.0825698 0.0000000 -0.0825698), wk = 0.0032787 k( 168) = ( 0.0889213 0.0000000 -0.0889213), wk = 0.0032787 k( 169) = ( 0.0952728 0.0000000 -0.0952728), wk = 0.0032787 k( 170) = ( 0.1016244 0.0000000 -0.1016244), wk = 0.0032787 k( 171) = ( 0.1079759 -0.0000000 -0.1079759), wk = 0.0032787 k( 172) = ( 0.1143274 -0.0000000 -0.1143274), wk = 0.0032787 k( 173) = ( 0.1206789 -0.0000000 -0.1206789), wk = 0.0032787 k( 174) = ( 0.1270304 -0.0000000 -0.1270304), wk = 0.0032787 k( 175) = ( 0.1333820 -0.0000000 -0.1333820), wk = 0.0032787 k( 176) = ( 0.1397335 -0.0000000 -0.1397335), wk = 0.0032787 k( 177) = ( 0.1460850 0.0000000 -0.1460850), wk = 0.0032787 k( 178) = ( 0.1524365 0.0000000 -0.1524365), wk = 0.0032787 k( 179) = ( 0.1587881 -0.0000000 -0.1587881), wk = 0.0032787 k( 180) = ( 0.1651396 0.0000000 -0.1651396), wk = 0.0032787 k( 181) = ( 0.1714911 -0.0000000 -0.1714911), wk = 0.0032787 k( 182) = ( 0.1778426 0.0000000 -0.1778426), wk = 0.0032787 k( 183) = ( 0.1841942 0.0000000 -0.1841942), wk = 0.0032787 k( 184) = ( 0.1905457 0.0000000 -0.1905457), wk = 0.0032787 k( 185) = ( 0.1968972 0.0000000 -0.1968972), wk = 0.0032787 k( 186) = ( 0.2032487 -0.0000000 -0.2032487), wk = 0.0032787 k( 187) = ( 0.2096002 -0.0000000 -0.2096002), wk = 0.0032787 k( 188) = ( 0.2159518 -0.0000000 -0.2159518), wk = 0.0032787 k( 189) = ( 0.2223033 -0.0000000 -0.2223033), wk = 0.0032787 k( 190) = ( 0.2286548 -0.0000000 -0.2286548), wk = 0.0032787 k( 191) = ( 0.2350063 0.0000000 -0.2350063), wk = 0.0032787 k( 192) = ( 0.2413579 0.0000000 -0.2413579), wk = 0.0032787 k( 193) = ( 0.2477094 -0.0000000 -0.2477094), wk = 0.0032787 k( 194) = ( 0.2540609 0.0000000 -0.2540609), wk = 0.0032787 k( 195) = ( 0.2604124 -0.0000000 -0.2604124), wk = 0.0032787 k( 196) = ( 0.2667639 -0.0000000 -0.2667639), wk = 0.0032787 k( 197) = ( 0.2731155 -0.0000000 -0.2731155), wk = 0.0032787 k( 198) = ( 0.2794670 -0.0000000 -0.2794670), wk = 0.0032787 k( 199) = ( 0.2858185 -0.0000000 -0.2858185), wk = 0.0032787 k( 200) = ( 0.2921700 0.0000000 -0.2921700), wk = 0.0032787 k( 201) = ( 0.2985216 0.0000000 -0.2985216), wk = 0.0032787 k( 202) = ( 0.3048731 -0.0000000 -0.3048731), wk = 0.0032787 k( 203) = ( 0.3112246 -0.0000000 -0.3112246), wk = 0.0032787 k( 204) = ( 0.3175761 -0.0000000 -0.3175761), wk = 0.0032787 k( 205) = ( 0.3239276 0.0000000 -0.3239276), wk = 0.0032787 k( 206) = ( 0.3302792 0.0000000 -0.3302792), wk = 0.0032787 k( 207) = ( 0.3366307 0.0000000 -0.3366307), wk = 0.0032787 k( 208) = ( 0.3429822 -0.0000000 -0.3429822), wk = 0.0032787 k( 209) = ( 0.6570178 0.3429822 -0.0000000), wk = 0.0032787 k( 210) = ( 0.6507371 0.3492629 0.0000000), wk = 0.0032787 k( 211) = ( 0.6444564 0.3555436 -0.0000000), wk = 0.0032787 k( 212) = ( 0.6381757 0.3618243 0.0000000), wk = 0.0032787 k( 213) = ( 0.6318949 0.3681050 0.0000000), wk = 0.0032787 k( 214) = ( 0.6256142 0.3743858 0.0000000), wk = 0.0032787 k( 215) = ( 0.6193335 0.3806665 0.0000000), wk = 0.0032787 k( 216) = ( 0.6130528 0.3869472 -0.0000000), wk = 0.0032787 k( 217) = ( 0.6067721 0.3932279 0.0000000), wk = 0.0032787 k( 218) = ( 0.6004914 0.3995086 0.0000000), wk = 0.0032787 k( 219) = ( 0.5942107 0.4057893 0.0000000), wk = 0.0032787 k( 220) = ( 0.5879300 0.4120700 0.0000000), wk = 0.0032787 k( 221) = ( 0.5816493 0.4183507 0.0000000), wk = 0.0032787 k( 222) = ( 0.5753685 0.4246315 -0.0000000), wk = 0.0032787 k( 223) = ( 0.5690878 0.4309122 0.0000000), wk = 0.0032787 k( 224) = ( 0.5628071 0.4371929 0.0000000), wk = 0.0032787 k( 225) = ( 0.5565264 0.4434736 0.0000000), wk = 0.0032787 k( 226) = ( 0.5502457 0.4497543 0.0000000), wk = 0.0032787 k( 227) = ( 0.5439650 0.4560350 -0.0000000), wk = 0.0032787 k( 228) = ( 0.5376843 0.4623157 0.0000000), wk = 0.0032787 k( 229) = ( 0.5314036 0.4685964 0.0000000), wk = 0.0032787 k( 230) = ( 0.5251229 0.4748772 0.0000000), wk = 0.0032787 k( 231) = ( 0.5188421 0.4811579 -0.0000000), wk = 0.0032787 k( 232) = ( 0.5125614 0.4874386 0.0000000), wk = 0.0032787 k( 233) = ( 0.5062807 0.4937193 0.0000000), wk = 0.0032787 k( 234) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032787 k( 235) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032787 k( 236) = ( 0.5174464 0.5174464 0.0206627), wk = 0.0032787 k( 237) = ( 0.5348928 0.5348928 0.0413254), wk = 0.0032787 k( 238) = ( 0.5523393 0.5523393 0.0619881), wk = 0.0032787 k( 239) = ( 0.5697857 0.5697857 0.0826508), wk = 0.0032787 k( 240) = ( 0.5872321 0.5872321 0.1033136), wk = 0.0032787 k( 241) = ( 0.6046785 0.6046785 0.1239763), wk = 0.0032787 k( 242) = ( 0.6221250 0.6221250 0.1446390), wk = 0.0032787 k( 243) = ( 0.6395714 0.6395714 0.1653017), wk = 0.0032787 k( 244) = ( 0.6570178 0.6570178 0.1859644), wk = 0.0032787 k( 245) = ( 0.6570178 0.6570178 0.1859644), wk = 0.0032787 k( 246) = ( 0.6533662 0.6533662 0.1932676), wk = 0.0032787 k( 247) = ( 0.6497146 0.6497146 0.2005707), wk = 0.0032787 k( 248) = ( 0.6460631 0.6460631 0.2078739), wk = 0.0032787 k( 249) = ( 0.6424115 0.6424115 0.2151770), wk = 0.0032787 k( 250) = ( 0.6387599 0.6387599 0.2224802), wk = 0.0032787 k( 251) = ( 0.6351083 0.6351083 0.2297833), wk = 0.0032787 k( 252) = ( 0.6314568 0.6314568 0.2370865), wk = 0.0032787 k( 253) = ( 0.6278052 0.6278052 0.2443896), wk = 0.0032787 k( 254) = ( 0.6241536 0.6241536 0.2516928), wk = 0.0032787 k( 255) = ( 0.6205020 0.6205020 0.2589959), wk = 0.0032787 k( 256) = ( 0.6168505 0.6168505 0.2662991), wk = 0.0032787 k( 257) = ( 0.6131989 0.6131989 0.2736022), wk = 0.0032787 k( 258) = ( 0.6095473 0.6095473 0.2809054), wk = 0.0032787 k( 259) = ( 0.6058957 0.6058957 0.2882086), wk = 0.0032787 k( 260) = ( 0.6022441 0.6022441 0.2955117), wk = 0.0032787 k( 261) = ( 0.5985926 0.5985926 0.3028149), wk = 0.0032787 k( 262) = ( 0.5949410 0.5949410 0.3101180), wk = 0.0032787 k( 263) = ( 0.5912894 0.5912894 0.3174212), wk = 0.0032787 k( 264) = ( 0.5876378 0.5876378 0.3247243), wk = 0.0032787 k( 265) = ( 0.5839863 0.5839863 0.3320275), wk = 0.0032787 k( 266) = ( 0.5803347 0.5803347 0.3393306), wk = 0.0032787 k( 267) = ( 0.5766831 0.5766831 0.3466338), wk = 0.0032787 k( 268) = ( 0.5730315 0.5730315 0.3539369), wk = 0.0032787 k( 269) = ( 0.5693800 0.5693800 0.3612401), wk = 0.0032787 k( 270) = ( 0.5657284 0.5657284 0.3685432), wk = 0.0032787 k( 271) = ( 0.5620768 0.5620768 0.3758464), wk = 0.0032787 k( 272) = ( 0.5584252 0.5584252 0.3831495), wk = 0.0032787 k( 273) = ( 0.5547737 0.5547737 0.3904527), wk = 0.0032787 k( 274) = ( 0.5511221 0.5511221 0.3977559), wk = 0.0032787 k( 275) = ( 0.5474705 0.5474705 0.4050590), wk = 0.0032787 k( 276) = ( 0.5438189 0.5438189 0.4123622), wk = 0.0032787 k( 277) = ( 0.5401673 0.5401673 0.4196653), wk = 0.0032787 k( 278) = ( 0.5365158 0.5365158 0.4269685), wk = 0.0032787 k( 279) = ( 0.5328642 0.5328642 0.4342716), wk = 0.0032787 k( 280) = ( 0.5292126 0.5292126 0.4415748), wk = 0.0032787 k( 281) = ( 0.5255610 0.5255610 0.4488779), wk = 0.0032787 k( 282) = ( 0.5219095 0.5219095 0.4561811), wk = 0.0032787 k( 283) = ( 0.5182579 0.5182579 0.4634842), wk = 0.0032787 k( 284) = ( 0.5146063 0.5146063 0.4707874), wk = 0.0032787 k( 285) = ( 0.5109547 0.5109547 0.4780905), wk = 0.0032787 k( 286) = ( 0.5073032 0.5073032 0.4853937), wk = 0.0032787 k( 287) = ( 0.5036516 0.5036516 0.4926969), wk = 0.0032787 k( 288) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032787 k( 289) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0032787 k( 290) = ( 0.5196272 0.0214364 0.0214364), wk = 0.0032787 k( 291) = ( 0.5392545 0.0428728 0.0428728), wk = 0.0032787 k( 292) = ( 0.5588817 0.0643092 0.0643092), wk = 0.0032787 k( 293) = ( 0.5785089 0.0857456 0.0857456), wk = 0.0032787 k( 294) = ( 0.5981361 0.1071819 0.1071819), wk = 0.0032787 k( 295) = ( 0.6177634 0.1286183 0.1286183), wk = 0.0032787 k( 296) = ( 0.6373906 0.1500547 0.1500547), wk = 0.0032787 k( 297) = ( 0.6570178 0.1714911 0.1714911), wk = 0.0032787 k( 298) = ( 0.6766450 0.1929275 0.1929275), wk = 0.0032787 k( 299) = ( 0.6962723 0.2143639 0.2143639), wk = 0.0032787 k( 300) = ( 0.7158995 0.2358003 0.2358003), wk = 0.0032787 k( 301) = ( 0.7355267 0.2572367 0.2572367), wk = 0.0032787 k( 302) = ( 0.7551539 0.2786730 0.2786730), wk = 0.0032787 k( 303) = ( 0.7747811 0.3001094 0.3001094), wk = 0.0032787 k( 304) = ( 0.7944084 0.3215458 0.3215458), wk = 0.0032787 k( 305) = ( 0.8140356 0.3429822 0.3429822), wk = 0.0032787 Dense grid: 62929 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 27349 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 204, 34) NL pseudopotentials 0.13 Mb ( 102, 86) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.01 Mb ( 1749) G-vector shells 0.01 Mb ( 1487) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.42 Mb ( 204, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.09 Mb ( 86, 2, 34) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./Ba2HN.save/charge-density.dat Starting wfc are 30 randomized atomic wfcs + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.7 secs Computing kpt #: 2 total cpu time spent up to now is 3.2 secs Computing kpt #: 3 total cpu time spent up to now is 3.6 secs Computing kpt #: 4 total cpu time spent up to now is 4.1 secs Computing kpt #: 5 total cpu time spent up to now is 4.5 secs Computing kpt #: 6 total cpu time spent up to now is 5.0 secs Computing kpt #: 7 total cpu time spent up to now is 5.4 secs Computing kpt #: 8 total cpu time spent up to now is 5.9 secs Computing kpt #: 9 total cpu time spent up to now is 6.3 secs Computing kpt #: 10 total cpu time spent up to now is 6.8 secs Computing kpt #: 11 total cpu time spent up to now is 7.2 secs Computing kpt #: 12 total cpu time spent up to now is 7.7 secs Computing kpt #: 13 total cpu time spent up to now is 8.1 secs Computing kpt #: 14 total cpu time spent up to now is 8.6 secs Computing kpt #: 15 total cpu time spent up to now is 9.0 secs Computing kpt #: 16 total cpu time spent up to now is 9.3 secs Computing kpt #: 17 total cpu time spent up to now is 9.7 secs Computing kpt #: 18 total cpu time spent up to now is 10.1 secs Computing kpt #: 19 total cpu time spent up to now is 10.5 secs Computing kpt #: 20 total cpu time spent up to now is 10.9 secs Computing kpt #: 21 total cpu time spent up to now is 11.3 secs Computing kpt #: 22 total cpu time spent up to now is 11.7 secs Computing kpt #: 23 total cpu time spent up to now is 12.1 secs Computing kpt #: 24 total cpu time spent up to now is 12.8 secs Computing kpt #: 25 total cpu time spent up to now is 13.2 secs Computing kpt #: 26 total cpu time spent up to now is 13.6 secs Computing kpt #: 27 total cpu time spent up to now is 14.0 secs Computing kpt #: 28 total cpu time spent up to now is 14.4 secs Computing kpt #: 29 total cpu time spent up to now is 14.8 secs Computing kpt #: 30 total cpu time spent up to now is 15.1 secs Computing kpt #: 31 total cpu time spent up to now is 15.5 secs Computing kpt #: 32 total cpu time spent up to now is 15.9 secs Computing kpt #: 33 total cpu time spent up to now is 16.3 secs Computing kpt #: 34 total cpu time spent up to now is 16.7 secs Computing kpt #: 35 total cpu time spent up to now is 17.1 secs Computing kpt #: 36 total cpu time spent up to now is 17.4 secs Computing kpt #: 37 total cpu time spent up to now is 17.8 secs Computing kpt #: 38 total cpu time spent up to now is 18.2 secs Computing kpt #: 39 total cpu time spent up to now is 18.6 secs Computing kpt #: 40 total cpu time spent up to now is 19.0 secs Computing kpt #: 41 total cpu time spent up to now is 19.3 secs Computing kpt #: 42 total cpu time spent up to now is 19.7 secs Computing kpt #: 43 total cpu time spent up to now is 20.1 secs Computing kpt #: 44 total cpu time spent up to now is 20.5 secs Computing kpt #: 45 total cpu time spent up to now is 20.9 secs Computing kpt #: 46 total cpu time spent up to now is 21.3 secs Computing kpt #: 47 total cpu time spent up to now is 21.6 secs Computing kpt #: 48 total cpu time spent up to now is 22.0 secs Computing kpt #: 49 total cpu time spent up to now is 22.4 secs Computing kpt #: 50 total cpu time spent up to now is 22.8 secs Computing kpt #: 51 total cpu time spent up to now is 23.2 secs Computing kpt #: 52 total cpu time spent up to now is 23.6 secs Computing kpt #: 53 total cpu time spent up to now is 24.0 secs Computing kpt #: 54 total cpu time spent up to now is 24.4 secs Computing kpt #: 55 total cpu time spent up to now is 24.8 secs Computing kpt #: 56 total cpu time spent up to now is 25.2 secs Computing kpt #: 57 total cpu time spent up to now is 25.6 secs Computing kpt #: 58 total cpu time spent up to now is 26.0 secs Computing kpt #: 59 total cpu time spent up to now is 26.4 secs Computing kpt #: 60 total cpu time spent up to now is 26.7 secs Computing kpt #: 61 total cpu time spent up to now is 27.1 secs Computing kpt #: 62 total cpu time spent up to now is 27.5 secs Computing kpt #: 63 total cpu time spent up to now is 27.8 secs Computing kpt #: 64 total cpu time spent up to now is 28.2 secs Computing kpt #: 65 total cpu time spent up to now is 28.5 secs Computing kpt #: 66 total cpu time spent up to now is 28.9 secs Computing kpt #: 67 total cpu time spent up to now is 29.2 secs Computing kpt #: 68 total cpu time spent up to now is 29.5 secs Computing kpt #: 69 total cpu time spent up to now is 29.9 secs Computing kpt #: 70 total cpu time spent up to now is 30.2 secs Computing kpt #: 71 total cpu time spent up to now is 30.5 secs Computing kpt #: 72 total cpu time spent up to now is 30.9 secs Computing kpt #: 73 total cpu time spent up to now is 31.2 secs Computing kpt #: 74 total cpu time spent up to now is 31.6 secs Computing kpt #: 75 total cpu time spent up to now is 31.9 secs Computing kpt #: 76 total cpu time spent up to now is 32.2 secs Computing kpt #: 77 total cpu time spent up to now is 32.6 secs Computing kpt #: 78 total cpu time spent up to now is 32.9 secs Computing kpt #: 79 total cpu time spent up to now is 33.2 secs Computing kpt #: 80 total cpu time spent up to now is 33.6 secs Computing kpt #: 81 total cpu time spent up to now is 33.9 secs Computing kpt #: 82 total cpu time spent up to now is 34.2 secs Computing kpt #: 83 total cpu time spent up to now is 34.6 secs Computing kpt #: 84 total cpu time spent up to now is 34.9 secs Computing kpt #: 85 total cpu time spent up to now is 35.3 secs Computing kpt #: 86 total cpu time spent up to now is 35.6 secs Computing kpt #: 87 total cpu time spent up to now is 35.9 secs Computing kpt #: 88 total cpu time spent up to now is 36.3 secs Computing kpt #: 89 total cpu time spent up to now is 36.6 secs Computing kpt #: 90 total cpu time spent up to now is 37.0 secs Computing kpt #: 91 total cpu time spent up to now is 37.3 secs Computing kpt #: 92 total cpu time spent up to now is 37.7 secs Computing kpt #: 93 total cpu time spent up to now is 38.0 secs Computing kpt #: 94 total cpu time spent up to now is 38.4 secs Computing kpt #: 95 total cpu time spent up to now is 38.7 secs Computing kpt #: 96 total cpu time spent up to now is 39.1 secs Computing kpt #: 97 total cpu time spent up to now is 39.4 secs Computing kpt #: 98 total cpu time spent up to now is 39.8 secs Computing kpt #: 99 total cpu time spent up to now is 40.1 secs Computing kpt #: 100 total cpu time spent up to now is 40.5 secs Computing kpt #: 101 total cpu time spent up to now is 40.8 secs Computing kpt #: 102 total cpu time spent up to now is 41.2 secs Computing kpt #: 103 total cpu time spent up to now is 41.6 secs Computing kpt #: 104 total cpu time spent up to now is 41.9 secs Computing kpt #: 105 total cpu time spent up to now is 42.3 secs Computing kpt #: 106 total cpu time spent up to now is 42.9 secs Computing kpt #: 107 total cpu time spent up to now is 43.3 secs Computing kpt #: 108 total cpu time spent up to now is 43.7 secs Computing kpt #: 109 total cpu time spent up to now is 44.0 secs Computing kpt #: 110 total cpu time spent up to now is 44.4 secs Computing kpt #: 111 total cpu time spent up to now is 44.8 secs Computing kpt #: 112 total cpu time spent up to now is 45.3 secs Computing kpt #: 113 total cpu time spent up to now is 45.6 secs Computing kpt #: 114 total cpu time spent up to now is 46.0 secs Computing kpt #: 115 total cpu time spent up to now is 46.4 secs Computing kpt #: 116 total cpu time spent up to now is 46.8 secs Computing kpt #: 117 total cpu time spent up to now is 47.2 secs Computing kpt #: 118 total cpu time spent up to now is 47.8 secs Computing kpt #: 119 total cpu time spent up to now is 48.2 secs Computing kpt #: 120 total cpu time spent up to now is 48.6 secs Computing kpt #: 121 total cpu time spent up to now is 48.9 secs Computing kpt #: 122 total cpu time spent up to now is 49.4 secs Computing kpt #: 123 total cpu time spent up to now is 49.9 secs Computing kpt #: 124 total cpu time spent up to now is 50.3 secs Computing kpt #: 125 total cpu time spent up to now is 50.8 secs Computing kpt #: 126 total cpu time spent up to now is 51.2 secs Computing kpt #: 127 total cpu time spent up to now is 51.7 secs Computing kpt #: 128 total cpu time spent up to now is 52.1 secs Computing kpt #: 129 total cpu time spent up to now is 52.6 secs Computing kpt #: 130 total cpu time spent up to now is 53.0 secs Computing kpt #: 131 total cpu time spent up to now is 53.4 secs Computing kpt #: 132 total cpu time spent up to now is 53.9 secs Computing kpt #: 133 total cpu time spent up to now is 54.3 secs Computing kpt #: 134 total cpu time spent up to now is 54.8 secs Computing kpt #: 135 total cpu time spent up to now is 55.2 secs Computing kpt #: 136 total cpu time spent up to now is 55.7 secs Computing kpt #: 137 total cpu time spent up to now is 56.1 secs Computing kpt #: 138 total cpu time spent up to now is 56.6 secs Computing kpt #: 139 total cpu time spent up to now is 57.0 secs Computing kpt #: 140 total cpu time spent up to now is 57.5 secs Computing kpt #: 141 total cpu time spent up to now is 57.9 secs Computing kpt #: 142 total cpu time spent up to now is 58.4 secs Computing kpt #: 143 total cpu time spent up to now is 58.8 secs Computing kpt #: 144 total cpu time spent up to now is 59.3 secs Computing kpt #: 145 total cpu time spent up to now is 59.7 secs Computing kpt #: 146 total cpu time spent up to now is 60.1 secs Computing kpt #: 147 total cpu time spent up to now is 60.6 secs Computing kpt #: 148 total cpu time spent up to now is 61.0 secs Computing kpt #: 149 total cpu time spent up to now is 61.5 secs Computing kpt #: 150 total cpu time spent up to now is 61.9 secs Computing kpt #: 151 total cpu time spent up to now is 62.4 secs Computing kpt #: 152 total cpu time spent up to now is 62.8 secs Computing kpt #: 153 total cpu time spent up to now is 63.3 secs Computing kpt #: 154 total cpu time spent up to now is 63.7 secs Computing kpt #: 155 total cpu time spent up to now is 64.2 secs Computing kpt #: 156 total cpu time spent up to now is 64.6 secs Computing kpt #: 157 total cpu time spent up to now is 65.1 secs Computing kpt #: 158 total cpu time spent up to now is 65.5 secs Computing kpt #: 159 total cpu time spent up to now is 65.9 secs Computing kpt #: 160 total cpu time spent up to now is 66.3 secs Computing kpt #: 161 total cpu time spent up to now is 66.7 secs Computing kpt #: 162 total cpu time spent up to now is 67.2 secs Computing kpt #: 163 total cpu time spent up to now is 67.6 secs Computing kpt #: 164 total cpu time spent up to now is 67.9 secs Computing kpt #: 165 total cpu time spent up to now is 68.3 secs Computing kpt #: 166 total cpu time spent up to now is 68.7 secs Computing kpt #: 167 total cpu time spent up to now is 69.1 secs Computing kpt #: 168 total cpu time spent up to now is 69.5 secs Computing kpt #: 169 total cpu time spent up 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Computing kpt #: 185 total cpu time spent up to now is 75.9 secs Computing kpt #: 186 total cpu time spent up to now is 76.3 secs Computing kpt #: 187 total cpu time spent up to now is 76.6 secs Computing kpt #: 188 total cpu time spent up to now is 77.0 secs Computing kpt #: 189 total cpu time spent up to now is 77.4 secs Computing kpt #: 190 total cpu time spent up to now is 77.8 secs Computing kpt #: 191 total cpu time spent up to now is 78.2 secs Computing kpt #: 192 total cpu time spent up to now is 78.5 secs Computing kpt #: 193 total cpu time spent up to now is 78.9 secs Computing kpt #: 194 total cpu time spent up to now is 79.2 secs Computing kpt #: 195 total cpu time spent up to now is 79.6 secs Computing kpt #: 196 total cpu time spent up to now is 80.0 secs Computing kpt #: 197 total cpu time spent up to now is 80.3 secs Computing kpt #: 198 total cpu time spent up to now is 80.7 secs Computing kpt #: 199 total cpu time spent up to now is 81.0 secs Computing kpt #: 200 total cpu time spent up to now is 81.4 secs Computing kpt #: 201 total cpu time spent up to now is 81.7 secs Computing kpt #: 202 total cpu time spent up to now is 82.1 secs Computing kpt #: 203 total cpu time spent up to now is 82.4 secs Computing kpt #: 204 total cpu time spent up to now is 82.7 secs Computing kpt #: 205 total cpu time spent up to now is 83.1 secs Computing kpt #: 206 total cpu time spent up to now is 83.4 secs Computing kpt #: 207 total cpu time spent up to now is 83.7 secs Computing kpt #: 208 total cpu time spent up to now is 84.1 secs Computing kpt #: 209 total cpu time spent up to now is 84.4 secs Computing kpt #: 210 total cpu time spent up to now is 84.8 secs Computing kpt #: 211 total cpu time spent up to now is 85.1 secs Computing kpt #: 212 total cpu time spent up to now is 85.5 secs Computing kpt #: 213 total cpu time spent up to now is 85.8 secs Computing kpt #: 214 total cpu time spent up to now is 86.1 secs Computing kpt #: 215 total cpu time spent up to now is 86.5 secs Computing kpt #: 216 total cpu time spent up to now is 86.8 secs Computing kpt #: 217 total cpu time spent up to now is 87.2 secs Computing kpt #: 218 total cpu time spent up to now is 87.5 secs Computing kpt #: 219 total cpu time spent up to now is 87.9 secs Computing kpt #: 220 total cpu time spent up to now is 88.2 secs Computing kpt #: 221 total cpu time spent up to now is 88.6 secs Computing kpt #: 222 total cpu time spent up to now is 88.9 secs Computing kpt #: 223 total cpu time spent up to now is 89.2 secs Computing kpt #: 224 total cpu time spent up to now is 89.6 secs Computing kpt #: 225 total cpu time spent up to now is 89.9 secs Computing kpt #: 226 total cpu time spent up to now is 90.3 secs Computing kpt #: 227 total cpu time spent up to now is 90.6 secs Computing kpt #: 228 total cpu time spent up to now is 91.0 secs Computing kpt #: 229 total cpu time spent up to now is 91.4 secs Computing kpt #: 230 total cpu time spent up to now is 91.7 secs Computing kpt #: 231 total cpu time spent up to now is 92.1 secs Computing kpt #: 232 total cpu time spent up to now is 92.4 secs Computing kpt #: 233 total cpu time spent up to now is 92.7 secs Computing kpt #: 234 total cpu time spent up to now is 93.1 secs Computing kpt #: 235 total cpu time spent up to now is 93.4 secs Computing kpt #: 236 total cpu time spent up to now is 93.8 secs Computing kpt #: 237 total cpu time spent up to now is 94.1 secs Computing kpt #: 238 total cpu time spent up to now is 94.5 secs Computing kpt #: 239 total cpu time spent up to now is 94.8 secs Computing kpt #: 240 total cpu time spent up to now is 95.2 secs Computing kpt #: 241 total cpu time spent up to now is 95.5 secs Computing kpt #: 242 total cpu time spent up to now is 95.9 secs Computing kpt #: 243 total cpu time spent up to now is 96.2 secs Computing kpt #: 244 total cpu time spent up to now is 96.6 secs Computing kpt #: 245 total cpu time spent up to now is 97.0 secs Computing kpt #: 246 total cpu time spent up to now is 97.3 secs Computing kpt #: 247 total cpu time spent up to now is 97.7 secs Computing kpt #: 248 total cpu time spent up to now is 98.1 secs Computing kpt #: 249 total cpu time spent up to now is 98.4 secs Computing kpt #: 250 total cpu time spent up to now is 98.8 secs Computing kpt #: 251 total cpu time spent up to now is 99.2 secs Computing kpt #: 252 total cpu time spent up to now is 99.5 secs Computing kpt #: 253 total cpu time spent up to now is 99.9 secs Computing kpt #: 254 total cpu time spent up to now is 100.3 secs Computing kpt #: 255 total cpu time spent up to now is 100.7 secs Computing kpt #: 256 total cpu time spent up to now is 101.1 secs Computing kpt #: 257 total cpu time spent up to now is 101.4 secs Computing kpt #: 258 total cpu time spent up to now is 101.8 secs Computing kpt #: 259 total cpu time spent up to now is 102.2 secs Computing kpt #: 260 total cpu time spent up to now is 102.6 secs Computing kpt #: 261 total cpu time spent up to now is 103.0 secs Computing kpt #: 262 total cpu time spent up to now is 103.4 secs Computing kpt #: 263 total cpu time spent up to now is 103.8 secs Computing kpt #: 264 total cpu time spent up to now is 104.1 secs Computing kpt #: 265 total cpu time spent up to now is 104.5 secs Computing kpt #: 266 total cpu time spent up to now is 104.9 secs Computing kpt #: 267 total cpu time spent up to now is 105.3 secs Computing kpt #: 268 total cpu time spent up to now is 105.7 secs Computing kpt #: 269 total cpu time spent up to now is 106.1 secs Computing kpt #: 270 total cpu time spent up to now is 106.5 secs Computing kpt #: 271 total cpu time spent up to now is 106.9 secs Computing kpt #: 272 total cpu time spent up to now is 107.3 secs Computing kpt #: 273 total cpu time spent up to now is 107.7 secs Computing kpt #: 274 total cpu time spent up to now is 108.1 secs Computing kpt #: 275 total cpu time spent up to now is 108.4 secs Computing kpt #: 276 total cpu time spent up to now is 108.8 secs Computing kpt #: 277 total cpu time spent up to now is 109.2 secs Computing kpt #: 278 total cpu time spent up to now is 109.7 secs Computing kpt #: 279 total cpu time spent up to now is 110.0 secs Computing kpt #: 280 total cpu time spent up to now is 110.4 secs Computing kpt #: 281 total cpu time spent up to now is 110.9 secs Computing kpt #: 282 total cpu time spent up to now is 111.3 secs Computing kpt #: 283 total cpu time spent up to now is 111.8 secs Computing kpt #: 284 total cpu time spent up to now is 112.3 secs Computing kpt #: 285 total cpu time spent up to now is 112.8 secs Computing kpt #: 286 total cpu time spent up to now is 113.3 secs Computing kpt #: 287 total cpu time spent up to now is 113.7 secs Computing kpt #: 288 total cpu time spent up to now is 114.2 secs Computing kpt #: 289 total cpu time spent up to now is 114.5 secs Computing kpt #: 290 total cpu time spent up to now is 114.9 secs Computing kpt #: 291 total cpu time spent up to now is 115.3 secs Computing kpt #: 292 total cpu time spent up to now is 115.7 secs Computing kpt #: 293 total cpu time spent up to now is 116.1 secs Computing kpt #: 294 total cpu time spent up to now is 116.5 secs Computing kpt #: 295 total cpu time spent up to now is 116.8 secs Computing kpt #: 296 total cpu time spent up to now is 117.2 secs Computing kpt #: 297 total cpu time spent up to now is 117.6 secs Computing kpt #: 298 total cpu time spent up to now is 118.1 secs Computing kpt #: 299 total cpu time spent up to now is 118.4 secs Computing kpt #: 300 total cpu time spent up to now is 118.9 secs Computing kpt #: 301 total cpu time spent up to now is 119.3 secs Computing kpt #: 302 total cpu time spent up to now is 119.6 secs Computing kpt #: 303 total cpu time spent up to now is 120.0 secs Computing kpt #: 304 total cpu time spent up to now is 120.4 secs Computing kpt #: 305 total cpu time spent up to now is 120.7 secs ethr = 3.85E-08, avg # of iterations = 18.3 total cpu time spent up to now is 120.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3417 PWs) bands (ev): -19.1437 -19.1437 -18.9697 -18.9697 -6.1323 -6.1323 -5.3171 -5.3171 -4.3813 -4.3813 -3.3179 -3.3179 -3.2137 -3.2137 -3.1848 -3.1848 -2.0825 -2.0825 4.8963 4.8963 6.3274 6.3274 7.1728 7.1728 7.1861 7.1861 11.1127 11.1127 11.1243 11.1243 11.3429 11.3429 11.4104 11.4104 k = 0.0109-0.0171-0.0104 ( 3411 PWs) bands (ev): -19.1435 -19.1435 -18.9697 -18.9697 -6.1321 -6.1321 -5.3177 -5.3177 -4.3816 -4.3816 -3.3189 -3.3189 -3.2143 -3.2143 -3.1865 -3.1865 -2.0810 -2.0810 4.8958 4.8958 6.3296 6.3296 7.1740 7.1740 7.1873 7.1873 11.1053 11.1053 11.1238 11.1238 11.3462 11.3462 11.4122 11.4122 k = 0.0217-0.0343-0.0209 ( 3405 PWs) bands (ev): -19.1430 -19.1430 -18.9694 -18.9694 -6.1315 -6.1315 -5.3197 -5.3197 -4.3825 -4.3825 -3.3220 -3.3220 -3.2163 -3.2163 -3.1910 -3.1910 -2.0766 -2.0766 4.8946 4.8946 6.3361 6.3361 7.1773 7.1773 7.1911 7.1911 11.0805 11.0805 11.1268 11.1268 11.3545 11.3545 11.4167 11.4167 k = 0.0326-0.0514-0.0313 ( 3405 PWs) bands (ev): -19.1422 -19.1422 -18.9690 -18.9690 -6.1305 -6.1305 -5.3231 -5.3231 -4.3840 -4.3840 -3.3272 -3.3272 -3.2211 -3.2211 -3.1970 -3.1970 -2.0695 -2.0695 4.8925 4.8925 6.3469 6.3469 7.1818 7.1818 7.1982 7.1982 11.0426 11.0426 11.1332 11.1332 11.3649 11.3649 11.4225 11.4225 k = 0.0435-0.0685-0.0418 ( 3409 PWs) bands (ev): -19.1410 -19.1410 -18.9685 -18.9685 -6.1290 -6.1290 -5.3278 -5.3278 -4.3862 -4.3862 -3.3344 -3.3344 -3.2303 -3.2303 -3.2023 -3.2023 -2.0599 -2.0599 4.8900 4.8900 6.3618 6.3618 7.1871 7.1871 7.2088 7.2088 10.9961 10.9961 11.1419 11.1419 11.3753 11.3753 11.4279 11.4279 k = 0.0543-0.0856-0.0522 ( 3411 PWs) bands (ev): -19.1394 -19.1394 -18.9678 -18.9678 -6.1273 -6.1273 -5.3338 -5.3338 -4.3888 -4.3888 -3.3437 -3.3437 -3.2446 -3.2446 -3.2059 -3.2059 -2.0483 -2.0483 4.8871 4.8871 6.3804 6.3804 7.1930 7.1930 7.2227 7.2227 10.9438 10.9438 11.1521 11.1521 11.3832 11.3832 11.4328 11.4328 k = 0.0652-0.1028-0.0627 ( 3408 PWs) bands (ev): -19.1376 -19.1376 -18.9670 -18.9670 -6.1251 -6.1251 -5.3411 -5.3411 -4.3921 -4.3921 -3.3551 -3.3551 -3.2627 -3.2627 -3.2088 -3.2088 -2.0349 -2.0349 4.8843 4.8843 6.4026 6.4026 7.1997 7.1997 7.2394 7.2394 10.8876 10.8876 11.1629 11.1629 11.3842 11.3842 11.4401 11.4401 k = 0.0761-0.1199-0.0731 ( 3406 PWs) bands (ev): -19.1354 -19.1354 -18.9661 -18.9661 -6.1227 -6.1227 -5.3496 -5.3496 -4.3958 -4.3958 -3.3687 -3.3687 -3.2831 -3.2831 -3.2114 -3.2114 -2.0204 -2.0204 4.8818 4.8818 6.4279 6.4279 7.2073 7.2073 7.2582 7.2582 10.8289 10.8289 11.1723 11.1723 11.3747 11.3747 11.4528 11.4528 k = 0.0870-0.1370-0.0836 ( 3403 PWs) bands (ev): -19.1329 -19.1329 -18.9650 -18.9650 -6.1200 -6.1200 -5.3595 -5.3595 -4.4000 -4.4000 -3.3847 -3.3847 -3.3049 -3.3049 -3.2141 -3.2141 -2.0049 -2.0049 4.8799 4.8799 6.4561 6.4561 7.2156 7.2156 7.2787 7.2787 10.7686 10.7686 11.1771 11.1771 11.3571 11.3571 11.4704 11.4704 k = 0.0978-0.1542-0.0940 ( 3404 PWs) bands (ev): -19.1301 -19.1301 -18.9638 -18.9638 -6.1170 -6.1170 -5.3705 -5.3705 -4.4046 -4.4046 -3.4034 -3.4034 -3.3272 -3.3272 -3.2171 -3.2171 -1.9891 -1.9891 4.8789 4.8789 6.4867 6.4867 7.2248 7.2248 7.3000 7.3000 10.7076 10.7076 11.1717 11.1717 11.3377 11.3377 11.4915 11.4915 k = 0.1087-0.1713-0.1045 ( 3404 PWs) bands (ev): -19.1270 -19.1270 -18.9625 -18.9625 -6.1138 -6.1138 -5.3828 -5.3828 -4.4096 -4.4096 -3.4250 -3.4250 -3.3491 -3.3491 -3.2205 -3.2205 -1.9732 -1.9732 4.8791 4.8791 6.5195 6.5195 7.2347 7.2347 7.3218 7.3218 10.6466 10.6466 11.1495 11.1495 11.3243 11.3243 11.5152 11.5152 k = 0.1196-0.1884-0.1149 ( 3404 PWs) bands (ev): -19.1236 -19.1236 -18.9611 -18.9611 -6.1105 -6.1105 -5.3961 -5.3961 -4.4149 -4.4149 -3.4492 -3.4492 -3.3703 -3.3703 -3.2242 -3.2242 -1.9575 -1.9575 4.8807 4.8807 6.5540 6.5540 7.2452 7.2452 7.3433 7.3433 10.5861 10.5861 11.1089 11.1089 11.3200 11.3200 11.5410 11.5410 k = 0.1304-0.2055-0.1254 ( 3402 PWs) bands (ev): -19.1199 -19.1199 -18.9595 -18.9595 -6.1071 -6.1071 -5.4106 -5.4106 -4.4205 -4.4205 -3.4759 -3.4759 -3.3907 -3.3907 -3.2284 -3.2284 -1.9424 -1.9424 4.8840 4.8840 6.5900 6.5900 7.2563 7.2563 7.3638 7.3638 10.5265 10.5265 11.0552 11.0552 11.3216 11.3216 11.5686 11.5686 k = 0.1413-0.2227-0.1358 ( 3395 PWs) bands (ev): -19.1160 -19.1160 -18.9579 -18.9579 -6.1036 -6.1036 -5.4261 -5.4261 -4.4262 -4.4262 -3.5043 -3.5043 -3.4104 -3.4104 -3.2329 -3.2329 -1.9281 -1.9281 4.8891 4.8891 6.6271 6.6271 7.2678 7.2678 7.3829 7.3829 10.4682 10.4682 10.9945 10.9945 11.3249 11.3249 11.5979 11.5979 k = 0.1522-0.2398-0.1462 ( 3404 PWs) bands (ev): -19.1118 -19.1118 -18.9563 -18.9563 -6.1002 -6.1002 -5.4425 -5.4425 -4.4322 -4.4322 -3.5339 -3.5339 -3.4295 -3.4295 -3.2378 -3.2378 -1.9148 -1.9148 4.8961 4.8961 6.6649 6.6649 7.2797 7.2797 7.4000 7.4000 10.4113 10.4113 10.9313 10.9313 11.3278 11.3278 11.6287 11.6287 k = 0.1630-0.2569-0.1567 ( 3413 PWs) bands (ev): -19.1074 -19.1074 -18.9545 -18.9545 -6.0968 -6.0968 -5.4599 -5.4599 -4.4382 -4.4382 -3.5642 -3.5642 -3.4483 -3.4483 -3.2431 -3.2431 -1.9027 -1.9027 4.9051 4.9051 6.7032 6.7032 7.2918 7.2918 7.4146 7.4146 10.3557 10.3557 10.8685 10.8685 11.3291 11.3291 11.6610 11.6610 k = 0.1739-0.2741-0.1671 ( 3410 PWs) bands (ev): -19.1028 -19.1028 -18.9527 -18.9527 -6.0936 -6.0936 -5.4780 -5.4780 -4.4442 -4.4442 -3.5948 -3.5948 -3.4667 -3.4667 -3.2488 -3.2488 -1.8919 -1.8919 4.9160 4.9160 6.7416 6.7416 7.3040 7.3040 7.4264 7.4264 10.3013 10.3013 10.8084 10.8084 11.3287 11.3287 11.6947 11.6947 k = 0.1848-0.2912-0.1776 ( 3412 PWs) bands (ev): -19.0980 -19.0980 -18.9509 -18.9509 -6.0906 -6.0906 -5.4969 -5.4969 -4.4501 -4.4501 -3.6254 -3.6254 -3.4849 -3.4849 -3.2548 -3.2548 -1.8824 -1.8824 4.9289 4.9289 6.7799 6.7799 7.3161 7.3161 7.4353 7.4353 10.2480 10.2480 10.7525 10.7525 11.3268 11.3268 11.7298 11.7298 k = 0.1957-0.3083-0.1880 ( 3412 PWs) bands (ev): -19.0930 -19.0930 -18.9490 -18.9490 -6.0878 -6.0878 -5.5164 -5.5164 -4.4559 -4.4559 -3.6558 -3.6558 -3.5028 -3.5028 -3.2611 -3.2611 -1.8745 -1.8745 4.9436 4.9436 6.8176 6.8176 7.3282 7.3282 7.4412 7.4412 10.1954 10.1954 10.7019 10.7019 11.3238 11.3238 11.7661 11.7661 k = 0.2065-0.3254-0.1985 ( 3415 PWs) bands (ev): -19.0878 -19.0878 -18.9471 -18.9471 -6.0854 -6.0854 -5.5364 -5.5364 -4.4616 -4.4616 -3.6857 -3.6857 -3.5203 -3.5203 -3.2678 -3.2678 -1.8680 -1.8680 4.9600 4.9600 6.8545 6.8545 7.3399 7.3399 7.4443 7.4443 10.1432 10.1432 10.6573 10.6573 11.3201 11.3201 11.8036 11.8036 k = 0.2174-0.3426-0.2089 ( 3410 PWs) bands (ev): -19.0825 -19.0825 -18.9452 -18.9452 -6.0833 -6.0833 -5.5567 -5.5567 -4.4670 -4.4670 -3.7149 -3.7149 -3.5374 -3.5374 -3.2747 -3.2747 -1.8631 -1.8631 4.9779 4.9779 6.8902 6.8902 7.3510 7.3510 7.4450 7.4450 10.0913 10.0913 10.6190 10.6190 11.3163 11.3163 11.8421 11.8421 k = 0.2283-0.3597-0.2194 ( 3411 PWs) bands (ev): -19.0771 -19.0771 -18.9434 -18.9434 -6.0817 -6.0817 -5.5774 -5.5774 -4.4721 -4.4721 -3.7435 -3.7435 -3.5540 -3.5540 -3.2819 -3.2819 -1.8596 -1.8596 4.9971 4.9971 6.9243 6.9243 7.3614 7.3614 7.4440 7.4440 10.0397 10.0397 10.5870 10.5870 11.3127 11.3127 11.8817 11.8817 k = 0.2391-0.3768-0.2298 ( 3409 PWs) bands (ev): -19.0715 -19.0715 -18.9415 -18.9415 -6.0806 -6.0806 -5.5982 -5.5982 -4.4769 -4.4769 -3.7712 -3.7712 -3.5699 -3.5699 -3.2893 -3.2893 -1.8576 -1.8576 5.0174 5.0174 6.9566 6.9566 7.3706 7.3706 7.4423 7.4423 9.9882 9.9882 10.5607 10.5607 11.3096 11.3096 11.9220 11.9220 k = 0.2500-0.3940-0.2403 ( 3411 PWs) bands (ev): -19.0659 -19.0659 -18.9397 -18.9397 -6.0801 -6.0801 -5.6190 -5.6190 -4.4813 -4.4813 -3.7981 -3.7981 -3.5852 -3.5852 -3.2970 -3.2970 -1.8570 -1.8570 5.0384 5.0384 6.9864 6.9864 7.3781 7.3781 7.4411 7.4411 9.9372 9.9372 10.5396 10.5396 11.3073 11.3073 11.9628 11.9628 k = 0.2609-0.4111-0.2507 ( 3405 PWs) bands (ev): -19.0602 -19.0602 -18.9380 -18.9380 -6.0801 -6.0801 -5.6396 -5.6396 -4.4853 -4.4853 -3.8239 -3.8239 -3.5998 -3.5998 -3.3049 -3.3049 -1.8577 -1.8577 5.0599 5.0599 7.0134 7.0134 7.3834 7.3834 7.4419 7.4419 9.8868 9.8868 10.5229 10.5229 11.3058 11.3058 12.0038 12.0038 k = 0.2717-0.4282-0.2612 ( 3403 PWs) bands (ev): -19.0544 -19.0544 -18.9363 -18.9363 -6.0808 -6.0808 -5.6601 -5.6601 -4.4889 -4.4889 -3.8488 -3.8488 -3.6135 -3.6135 -3.3129 -3.3129 -1.8597 -1.8597 5.0814 5.0814 7.0370 7.0370 7.3869 7.3869 7.4453 7.4453 9.8371 9.8371 10.5098 10.5098 11.3050 11.3050 12.0439 12.0439 k = 0.2826-0.4453-0.2716 ( 3404 PWs) bands (ev): -19.0487 -19.0487 -18.9347 -18.9347 -6.0822 -6.0822 -5.6801 -5.6801 -4.4920 -4.4920 -3.8727 -3.8727 -3.6263 -3.6263 -3.3211 -3.3211 -1.8627 -1.8627 5.1027 5.1027 7.0566 7.0566 7.3898 7.3898 7.4513 7.4513 9.7885 9.7885 10.4994 10.4994 11.3049 11.3049 12.0805 12.0805 k = 0.2935-0.4625-0.2820 ( 3408 PWs) bands (ev): -19.0429 -19.0429 -18.9332 -18.9332 -6.0842 -6.0842 -5.6996 -5.6996 -4.4947 -4.4947 -3.8955 -3.8955 -3.6382 -3.6382 -3.3294 -3.3294 -1.8668 -1.8668 5.1234 5.1234 7.0718 7.0718 7.3936 7.3936 7.4594 7.4594 9.7411 9.7411 10.4910 10.4910 11.3050 11.3050 12.1042 12.1042 k = 0.3043-0.4796-0.2925 ( 3414 PWs) bands (ev): -19.0371 -19.0371 -18.9318 -18.9318 -6.0868 -6.0868 -5.7185 -5.7185 -4.4969 -4.4969 -3.9172 -3.9172 -3.6491 -3.6491 -3.3378 -3.3378 -1.8718 -1.8718 5.1433 5.1433 7.0825 7.0825 7.3995 7.3995 7.4690 7.4690 9.6950 9.6950 10.4839 10.4839 11.3049 11.3049 12.1104 12.1104 k = 0.3152-0.4967-0.3029 ( 3419 PWs) bands (ev): -19.0314 -19.0314 -18.9306 -18.9306 -6.0902 -6.0902 -5.7366 -5.7366 -4.4987 -4.4987 -3.9378 -3.9378 -3.6590 -3.6590 -3.3463 -3.3463 -1.8775 -1.8775 5.1619 5.1619 7.0888 7.0888 7.4079 7.4079 7.4802 7.4802 9.6504 9.6504 10.4775 10.4775 11.3041 11.3041 12.1112 12.1112 k = 0.3261-0.5139-0.3134 ( 3418 PWs) bands (ev): -19.0258 -19.0258 -18.9294 -18.9294 -6.0941 -6.0941 -5.7538 -5.7538 -4.5001 -4.5001 -3.9573 -3.9573 -3.6678 -3.6678 -3.3548 -3.3548 -1.8839 -1.8839 5.1792 5.1792 7.0914 7.0914 7.4183 7.4183 7.4932 7.4932 9.6073 9.6073 10.4715 10.4715 11.3020 11.3020 12.1127 12.1127 k = 0.3370-0.5310-0.3238 ( 3419 PWs) bands (ev): -19.0202 -19.0202 -18.9284 -18.9284 -6.0986 -6.0986 -5.7702 -5.7702 -4.5011 -4.5011 -3.9757 -3.9757 -3.6755 -3.6755 -3.3634 -3.3634 -1.8907 -1.8907 5.1948 5.1948 7.0911 7.0911 7.4297 7.4297 7.5086 7.5086 9.5658 9.5658 10.4654 10.4654 11.2982 11.2982 12.1163 12.1163 k = 0.3478-0.5481-0.3343 ( 3418 PWs) bands (ev): -19.0148 -19.0148 -18.9276 -18.9276 -6.1035 -6.1035 -5.7855 -5.7855 -4.5018 -4.5018 -3.9929 -3.9929 -3.6823 -3.6823 -3.3719 -3.3719 -1.8980 -1.8980 5.2087 5.2087 7.0888 7.0888 7.4409 7.4409 7.5269 7.5269 9.5260 9.5260 10.4589 10.4589 11.2922 11.2922 12.1227 12.1227 k = 0.3587-0.5652-0.3447 ( 3419 PWs) bands (ev): -19.0094 -19.0094 -18.9269 -18.9269 -6.1089 -6.1089 -5.7998 -5.7998 -4.5022 -4.5022 -4.0090 -4.0090 -3.6879 -3.6879 -3.3803 -3.3803 -1.9054 -1.9054 5.2207 5.2207 7.0852 7.0852 7.4512 7.4512 7.5483 7.5483 9.4880 9.4880 10.4520 10.4520 11.2840 11.2840 12.1319 12.1319 k = 0.3696-0.5824-0.3552 ( 3419 PWs) bands (ev): -19.0043 -19.0043 -18.9264 -18.9264 -6.1146 -6.1146 -5.8130 -5.8130 -4.5023 -4.5023 -4.0240 -4.0240 -3.6926 -3.6926 -3.3886 -3.3886 -1.9130 -1.9130 5.2309 5.2309 7.0811 7.0811 7.4601 7.4601 7.5726 7.5726 9.4517 9.4517 10.4445 10.4445 11.2735 11.2735 12.1437 12.1437 k = 0.3804-0.5995-0.3656 ( 3421 PWs) bands (ev): -18.9993 -18.9993 -18.9260 -18.9260 -6.1205 -6.1205 -5.8250 -5.8250 -4.5022 -4.5022 -4.0377 -4.0377 -3.6964 -3.6964 -3.3967 -3.3967 -1.9205 -1.9205 5.2393 5.2393 7.0767 7.0767 7.4676 7.4676 7.5992 7.5992 9.4172 9.4172 10.4363 10.4363 11.2611 11.2611 12.1578 12.1578 k = 0.3913-0.6166-0.3761 ( 3418 PWs) bands (ev): -18.9945 -18.9945 -18.9258 -18.9258 -6.1264 -6.1264 -5.8360 -5.8360 -4.5019 -4.5019 -4.0504 -4.0504 -3.6993 -3.6993 -3.4045 -3.4045 -1.9278 -1.9278 5.2461 5.2461 7.0725 7.0725 7.4740 7.4740 7.6274 7.6274 9.3847 9.3847 10.4276 10.4276 11.2471 11.2471 12.1737 12.1737 k = 0.4022-0.6338-0.3865 ( 3423 PWs) bands (ev): -18.9900 -18.9900 -18.9258 -18.9258 -6.1323 -6.1323 -5.8458 -5.8458 -4.5015 -4.5015 -4.0618 -4.0618 -3.7013 -3.7013 -3.4120 -3.4120 -1.9349 -1.9349 5.2513 5.2513 7.0686 7.0686 7.4793 7.4793 7.6564 7.6564 9.3543 9.3543 10.4184 10.4184 11.2321 11.2321 12.1906 12.1906 k = 0.4130-0.6509-0.3970 ( 3421 PWs) bands (ev): -18.9857 -18.9857 -18.9259 -18.9259 -6.1380 -6.1380 -5.8545 -5.8545 -4.5010 -4.5010 -4.0721 -4.0721 -3.7027 -3.7027 -3.4191 -3.4191 -1.9415 -1.9415 5.2552 5.2552 7.0651 7.0651 7.4838 7.4838 7.6855 7.6855 9.3260 9.3260 10.4089 10.4089 11.2168 11.2168 12.2078 12.2078 k = 0.4239-0.6680-0.4074 ( 3417 PWs) bands (ev): -18.9818 -18.9818 -18.9261 -18.9261 -6.1433 -6.1433 -5.8621 -5.8621 -4.5004 -4.5004 -4.0812 -4.0812 -3.7036 -3.7036 -3.4257 -3.4257 -1.9476 -1.9476 5.2579 5.2579 7.0621 7.0621 7.4876 7.4876 7.7138 7.7138 9.3000 9.3000 10.3994 10.3994 11.2018 11.2018 12.2247 12.2247 k = 0.4348-0.6852-0.4178 ( 3413 PWs) bands (ev): -18.9782 -18.9782 -18.9264 -18.9264 -6.1482 -6.1482 -5.8687 -5.8687 -4.4999 -4.4999 -4.0891 -4.0891 -3.7039 -3.7039 -3.4317 -3.4317 -1.9532 -1.9532 5.2598 5.2598 7.0595 7.0595 7.4907 7.4907 7.7407 7.7407 9.2767 9.2767 10.3900 10.3900 11.1877 11.1877 12.2405 12.2405 k = 0.4457-0.7023-0.4283 ( 3413 PWs) bands (ev): -18.9750 -18.9750 -18.9269 -18.9269 -6.1525 -6.1525 -5.8742 -5.8742 -4.4994 -4.4994 -4.0958 -4.0958 -3.7039 -3.7039 -3.4370 -3.4370 -1.9580 -1.9580 5.2609 5.2609 7.0573 7.0573 7.4932 7.4932 7.7653 7.7653 9.2562 9.2562 10.3813 10.3813 11.1749 11.1749 12.2547 12.2547 k = 0.4565-0.7194-0.4387 ( 3410 PWs) bands (ev): -18.9722 -18.9722 -18.9273 -18.9273 -6.1562 -6.1562 -5.8787 -5.8787 -4.4989 -4.4989 -4.1013 -4.1013 -3.7037 -3.7037 -3.4416 -3.4416 -1.9620 -1.9620 5.2615 5.2615 7.0556 7.0556 7.4952 7.4952 7.7867 7.7867 9.2389 9.2389 10.3735 10.3735 11.1639 11.1639 12.2669 12.2669 k = 0.4674-0.7365-0.4492 ( 3412 PWs) bands (ev): -18.9700 -18.9700 -18.9277 -18.9277 -6.1591 -6.1591 -5.8821 -5.8821 -4.4985 -4.4985 -4.1056 -4.1056 -3.7034 -3.7034 -3.4452 -3.4452 -1.9653 -1.9653 5.2618 5.2618 7.0543 7.0543 7.4967 7.4967 7.8043 7.8043 9.2250 9.2250 10.3669 10.3669 11.1551 11.1551 12.2767 12.2767 k = 0.4783-0.7537-0.4596 ( 3409 PWs) bands (ev): -18.9683 -18.9683 -18.9281 -18.9281 -6.1613 -6.1613 -5.8846 -5.8846 -4.4982 -4.4982 -4.1087 -4.1087 -3.7031 -3.7031 -3.4479 -3.4479 -1.9676 -1.9676 5.2620 5.2620 7.0534 7.0534 7.4978 7.4978 7.8175 7.8175 9.2148 9.2148 10.3620 10.3620 11.1486 11.1486 12.2838 12.2838 k = 0.4891-0.7708-0.4701 ( 3405 PWs) bands (ev): -18.9673 -18.9673 -18.9284 -18.9284 -6.1626 -6.1626 -5.8861 -5.8861 -4.4980 -4.4980 -4.1105 -4.1105 -3.7029 -3.7029 -3.4495 -3.4495 -1.9690 -1.9690 5.2620 5.2620 7.0528 7.0528 7.4984 7.4984 7.8256 7.8256 9.2086 9.2086 10.3589 10.3589 11.1446 11.1446 12.2882 12.2882 k = 0.5000-0.7879-0.4805 ( 3398 PWs) bands (ev): -18.9669 -18.9669 -18.9285 -18.9285 -6.1630 -6.1630 -5.8866 -5.8866 -4.4980 -4.4980 -4.1111 -4.1111 -3.7029 -3.7029 -3.4500 -3.4500 -1.9695 -1.9695 5.2620 5.2620 7.0527 7.0527 7.4986 7.4986 7.8283 7.8283 9.2065 9.2065 10.3579 10.3579 11.1433 11.1433 12.2896 12.2896 k = 0.5000-0.7879-0.4805 ( 3398 PWs) bands (ev): -18.9669 -18.9669 -18.9285 -18.9285 -6.1630 -6.1630 -5.8866 -5.8866 -4.4980 -4.4980 -4.1111 -4.1111 -3.7029 -3.7029 -3.4500 -3.4500 -1.9695 -1.9695 5.2620 5.2620 7.0527 7.0527 7.4986 7.4986 7.8283 7.8283 9.2065 9.2065 10.3579 10.3579 11.1433 11.1433 12.2896 12.2896 k = 0.5000-0.7764-0.4995 ( 3406 PWs) bands (ev): -18.9669 -18.9669 -18.9284 -18.9284 -6.1629 -6.1629 -5.8865 -5.8865 -4.4986 -4.4986 -4.1111 -4.1111 -3.7035 -3.7035 -3.4506 -3.4506 -1.9688 -1.9688 5.2629 5.2629 7.0533 7.0533 7.4979 7.4979 7.8279 7.8279 9.2091 9.2091 10.3577 10.3577 11.1382 11.1382 12.2925 12.2925 k = 0.5000-0.7648-0.5185 ( 3410 PWs) bands (ev): -18.9667 -18.9667 -18.9284 -18.9284 -6.1625 -6.1625 -5.8863 -5.8863 -4.5003 -4.5003 -4.1109 -4.1109 -3.7054 -3.7054 -3.4522 -3.4522 -1.9669 -1.9669 5.2657 5.2657 7.0554 7.0554 7.4957 7.4957 7.8267 7.8267 9.2170 9.2170 10.3571 10.3571 11.1231 11.1231 12.3009 12.3009 k = 0.5000-0.7532-0.5374 ( 3412 PWs) bands (ev): -18.9663 -18.9663 -18.9283 -18.9283 -6.1618 -6.1618 -5.8860 -5.8860 -4.5032 -4.5032 -4.1106 -4.1106 -3.7085 -3.7085 -3.4548 -3.4548 -1.9638 -1.9638 5.2702 5.2702 7.0588 7.0588 7.4921 7.4921 7.8246 7.8246 9.2301 9.2301 10.3561 10.3561 11.0991 11.0991 12.3148 12.3148 k = 0.5000-0.7416-0.5564 ( 3418 PWs) bands (ev): -18.9658 -18.9658 -18.9282 -18.9282 -6.1609 -6.1609 -5.8856 -5.8856 -4.5072 -4.5072 -4.1103 -4.1103 -3.7126 -3.7126 -3.4585 -3.4585 -1.9595 -1.9595 5.2763 5.2763 7.0636 7.0636 7.4871 7.4871 7.8218 7.8218 9.2481 9.2481 10.3549 10.3549 11.0678 11.0678 12.3340 12.3340 k = 0.5000-0.7301-0.5754 ( 3420 PWs) bands (ev): -18.9652 -18.9652 -18.9281 -18.9281 -6.1598 -6.1598 -5.8850 -5.8850 -4.5123 -4.5123 -4.1099 -4.1099 -3.7177 -3.7177 -3.4631 -3.4631 -1.9542 -1.9542 5.2840 5.2840 7.0698 7.0698 7.4810 7.4810 7.8183 7.8183 9.2710 9.2710 10.3533 10.3533 11.0309 11.0309 12.3582 12.3582 k = 0.5000-0.7185-0.5943 ( 3418 PWs) bands (ev): -18.9645 -18.9645 -18.9280 -18.9280 -6.1585 -6.1585 -5.8843 -5.8843 -4.5186 -4.5186 -4.1094 -4.1094 -3.7234 -3.7234 -3.4687 -3.4687 -1.9480 -1.9480 5.2929 5.2929 7.0774 7.0774 7.4739 7.4739 7.8139 7.8139 9.2984 9.2984 10.3516 10.3516 10.9900 10.9900 12.3871 12.3871 k = 0.5000-0.7069-0.6133 ( 3414 PWs) bands (ev): -18.9636 -18.9636 -18.9278 -18.9278 -6.1570 -6.1570 -5.8836 -5.8836 -4.5258 -4.5258 -4.1090 -4.1090 -3.7295 -3.7295 -3.4752 -3.4752 -1.9410 -1.9410 5.3030 5.3030 7.0865 7.0865 7.4660 7.4660 7.8089 7.8089 9.3299 9.3299 10.3499 10.3499 10.9468 10.9468 12.4204 12.4204 k = 0.5000-0.6954-0.6323 ( 3416 PWs) bands (ev): -18.9626 -18.9626 -18.9277 -18.9277 -6.1554 -6.1554 -5.8827 -5.8827 -4.5341 -4.5341 -4.1086 -4.1086 -3.7359 -3.7359 -3.4824 -3.4824 -1.9335 -1.9335 5.3138 5.3138 7.0969 7.0969 7.4574 7.4574 7.8031 7.8031 9.3652 9.3652 10.3485 10.3485 10.9024 10.9024 12.4575 12.4575 k = 0.5000-0.6838-0.6513 ( 3422 PWs) bands (ev): -18.9615 -18.9615 -18.9275 -18.9275 -6.1536 -6.1536 -5.8818 -5.8818 -4.5432 -4.5432 -4.1083 -4.1083 -3.7422 -3.7422 -3.4903 -3.4903 -1.9256 -1.9256 5.3251 5.3251 7.1088 7.1088 7.4483 7.4483 7.7967 7.7967 9.4038 9.4038 10.3476 10.3476 10.8580 10.8580 12.4978 12.4978 k = 0.5000-0.6722-0.6702 ( 3418 PWs) bands (ev): -18.9603 -18.9603 -18.9274 -18.9274 -6.1519 -6.1519 -5.8808 -5.8808 -4.5531 -4.5531 -4.1082 -4.1082 -3.7484 -3.7484 -3.4988 -3.4988 -1.9175 -1.9175 5.3367 5.3367 7.1222 7.1222 7.4390 7.4390 7.7896 7.7896 9.4449 9.4449 10.3477 10.3477 10.8144 10.8144 12.5360 12.5360 k = 0.5000-0.6607-0.6892 ( 3420 PWs) bands (ev): -18.9590 -18.9590 -18.9272 -18.9272 -6.1501 -6.1501 -5.8798 -5.8798 -4.5638 -4.5638 -4.1082 -4.1082 -3.7541 -3.7541 -3.5077 -3.5077 -1.9093 -1.9093 5.3482 5.3482 7.1370 7.1370 7.4297 7.4297 7.7819 7.7819 9.4878 9.4878 10.3494 10.3494 10.7722 10.7722 12.4970 12.4970 k = 0.5000-0.6491-0.7082 ( 3418 PWs) bands (ev): -18.9576 -18.9576 -18.9271 -18.9271 -6.1483 -6.1483 -5.8788 -5.8788 -4.5749 -4.5749 -4.1083 -4.1083 -3.7592 -3.7592 -3.5170 -3.5170 -1.9013 -1.9013 5.3593 5.3593 7.1533 7.1533 7.4205 7.4205 7.7736 7.7736 9.5315 9.5315 10.3533 10.3533 10.7317 10.7317 12.4404 12.4404 k = 0.5000-0.6375-0.7271 ( 3410 PWs) bands (ev): -18.9562 -18.9562 -18.9270 -18.9270 -6.1466 -6.1466 -5.8778 -5.8778 -4.5865 -4.5865 -4.1087 -4.1087 -3.7636 -3.7636 -3.5264 -3.5264 -1.8935 -1.8935 5.3696 5.3696 7.1711 7.1711 7.4116 7.4116 7.7647 7.7647 9.5750 9.5750 10.3604 10.3604 10.6933 10.6933 12.3789 12.3789 k = 0.5000-0.6260-0.7461 ( 3408 PWs) bands (ev): -18.9546 -18.9546 -18.9270 -18.9270 -6.1450 -6.1450 -5.8768 -5.8768 -4.5984 -4.5984 -4.1094 -4.1094 -3.7671 -3.7671 -3.5359 -3.5359 -1.8861 -1.8861 5.3790 5.3790 7.1903 7.1903 7.4032 7.4032 7.7552 7.7552 9.6170 9.6170 10.3717 10.3717 10.6571 10.6571 12.3145 12.3145 k = 0.5000-0.6144-0.7651 ( 3408 PWs) bands (ev): -18.9530 -18.9530 -18.9270 -18.9270 -6.1435 -6.1435 -5.8758 -5.8758 -4.6103 -4.6103 -4.1102 -4.1102 -3.7698 -3.7698 -3.5453 -3.5453 -1.8792 -1.8792 5.3872 5.3872 7.2109 7.2109 7.3955 7.3955 7.7452 7.7452 9.6560 9.6560 10.3882 10.3882 10.6231 10.6231 12.2484 12.2484 k = 0.5000-0.6028-0.7840 ( 3398 PWs) bands (ev): -18.9514 -18.9514 -18.9270 -18.9270 -6.1423 -6.1423 -5.8749 -5.8749 -4.6220 -4.6220 -4.1113 -4.1113 -3.7716 -3.7716 -3.5545 -3.5545 -1.8729 -1.8729 5.3939 5.3939 7.2328 7.2328 7.3886 7.3886 7.7348 7.7348 9.6906 9.6906 10.4105 10.4105 10.5918 10.5918 12.1817 12.1817 k = 0.5000-0.5912-0.8030 ( 3404 PWs) bands (ev): -18.9497 -18.9497 -18.9271 -18.9271 -6.1412 -6.1412 -5.8742 -5.8742 -4.6334 -4.6334 -4.1127 -4.1127 -3.7724 -3.7724 -3.5633 -3.5633 -1.8673 -1.8673 5.3989 5.3989 7.2558 7.2558 7.3828 7.3828 7.7239 7.7239 9.7197 9.7197 10.4380 10.4380 10.5642 10.5642 12.1154 12.1154 k = 0.5000-0.5797-0.8220 ( 3408 PWs) bands (ev): -18.9480 -18.9480 -18.9273 -18.9273 -6.1404 -6.1404 -5.8735 -5.8735 -4.6443 -4.6443 -4.1142 -4.1142 -3.7724 -3.7724 -3.5716 -3.5716 -1.8624 -1.8624 5.4022 5.4022 7.2794 7.2794 7.3785 7.3785 7.7127 7.7127 9.7427 9.7427 10.4644 10.4644 10.5468 10.5468 12.0503 12.0503 k = 0.5000-0.5681-0.8410 ( 3414 PWs) bands (ev): -18.9463 -18.9463 -18.9276 -18.9276 -6.1399 -6.1399 -5.8730 -5.8730 -4.6545 -4.6545 -4.1159 -4.1159 -3.7715 -3.7715 -3.5793 -3.5793 -1.8583 -1.8583 5.4035 5.4035 7.3028 7.3028 7.3765 7.3765 7.7011 7.7011 9.7593 9.7593 10.4681 10.4681 10.5605 10.5605 11.9870 11.9870 k = 0.5000-0.5565-0.8599 ( 3424 PWs) bands (ev): -18.9446 -18.9446 -18.9279 -18.9279 -6.1396 -6.1396 -5.8727 -5.8727 -4.6639 -4.6639 -4.1177 -4.1177 -3.7700 -3.7700 -3.5862 -3.5862 -1.8550 -1.8550 5.4029 5.4029 7.3234 7.3234 7.3792 7.3792 7.6893 7.6893 9.7698 9.7698 10.4481 10.4481 10.6049 10.6049 11.9261 11.9261 k = 0.5000-0.5450-0.8789 ( 3422 PWs) bands (ev): -18.9429 -18.9429 -18.9284 -18.9284 -6.1395 -6.1395 -5.8725 -5.8725 -4.6721 -4.6721 -4.1196 -4.1196 -3.7678 -3.7678 -3.5923 -3.5923 -1.8526 -1.8526 5.4004 5.4004 7.3371 7.3371 7.3906 7.3906 7.6774 7.6774 9.7752 9.7752 10.4208 10.4208 10.6622 10.6622 11.8680 11.8680 k = 0.5000-0.5334-0.8979 ( 3414 PWs) bands (ev): -18.9412 -18.9412 -18.9290 -18.9290 -6.1397 -6.1397 -5.8725 -5.8725 -4.6792 -4.6792 -4.1215 -4.1215 -3.7651 -3.7651 -3.5973 -3.5973 -1.8509 -1.8509 5.3961 5.3961 7.3429 7.3429 7.4114 7.4114 7.6656 7.6656 9.7761 9.7761 10.3905 10.3905 10.7259 10.7259 11.8130 11.8130 k = 0.5000-0.5218-0.9168 ( 3412 PWs) bands (ev): -18.9396 -18.9396 -18.9297 -18.9297 -6.1401 -6.1401 -5.8727 -5.8727 -4.6850 -4.6850 -4.1234 -4.1234 -3.7620 -3.7620 -3.6014 -3.6014 -1.8500 -1.8500 5.3899 5.3899 7.3448 7.3448 7.4371 7.4371 7.6541 7.6541 9.7736 9.7736 10.3582 10.3582 10.7933 10.7933 11.7614 11.7614 k = 0.5000-0.5103-0.9358 ( 3418 PWs) bands (ev): -18.9380 -18.9380 -18.9305 -18.9305 -6.1408 -6.1408 -5.8730 -5.8730 -4.6894 -4.6894 -4.1252 -4.1252 -3.7586 -3.7586 -3.6043 -3.6043 -1.8498 -1.8498 5.3821 5.3821 7.3455 7.3455 7.4644 7.4644 7.6433 7.6433 9.7685 9.7685 10.3239 10.3239 10.8624 10.8624 11.7132 11.7132 k = 0.5000-0.4987-0.9548 ( 3404 PWs) bands (ev): -18.9364 -18.9364 -18.9315 -18.9315 -6.1415 -6.1415 -5.8734 -5.8734 -4.6923 -4.6923 -4.1269 -4.1269 -3.7551 -3.7551 -3.6060 -3.6060 -1.8503 -1.8503 5.3728 5.3728 7.3460 7.3460 7.4911 7.4911 7.6341 7.6341 9.7616 9.7616 10.2878 10.2878 10.9313 10.9313 11.6685 11.6685 k = 0.5000-0.4871-0.9738 ( 3406 PWs) bands (ev): -18.9350 -18.9350 -18.9326 -18.9326 -6.1424 -6.1424 -5.8740 -5.8740 -4.6938 -4.6938 -4.1284 -4.1284 -3.7514 -3.7514 -3.6064 -3.6064 -1.8514 -1.8514 5.3621 5.3621 7.3466 7.3466 7.5149 7.5149 7.6284 7.6284 9.7535 9.7535 10.2498 10.2498 10.9986 10.9986 11.6272 11.6272 k = 0.5000-0.4756-0.9927 ( 3408 PWs) bands (ev): -18.9339 -18.9339 -18.9336 -18.9336 -6.1434 -6.1434 -5.8746 -5.8746 -4.6937 -4.6937 -4.1297 -4.1297 -3.7478 -3.7478 -3.6057 -3.6057 -1.8531 -1.8531 5.3503 5.3503 7.3474 7.3474 7.5319 7.5319 7.6294 7.6294 9.7448 9.7448 10.2102 10.2102 11.0626 11.0626 11.5893 11.5893 k = 0.5000-0.4640-1.0117 ( 3412 PWs) bands (ev): -18.9353 -18.9353 -18.9323 -18.9323 -6.1444 -6.1444 -5.8752 -5.8752 -4.6922 -4.6922 -4.1307 -4.1307 -3.7442 -3.7442 -3.6037 -3.6037 -1.8552 -1.8552 5.3376 5.3376 7.3485 7.3485 7.5387 7.5387 7.6404 7.6404 9.7359 9.7359 10.1690 10.1690 11.1222 11.1222 11.5546 11.5546 k = 0.5000-0.4524-1.0307 ( 3406 PWs) bands (ev): -18.9370 -18.9370 -18.9311 -18.9311 -6.1454 -6.1454 -5.8758 -5.8758 -4.6892 -4.6892 -4.1314 -4.1314 -3.7406 -3.7406 -3.6005 -3.6005 -1.8577 -1.8577 5.3242 5.3242 7.3496 7.3496 7.5362 7.5362 7.6600 7.6600 9.7272 9.7272 10.1267 10.1267 11.1761 11.1761 11.5230 11.5230 k = 0.5000-0.4408-1.0496 ( 3404 PWs) bands (ev): -18.9388 -18.9388 -18.9300 -18.9300 -6.1462 -6.1462 -5.8763 -5.8763 -4.6848 -4.6848 -4.1317 -4.1317 -3.7370 -3.7370 -3.5962 -3.5962 -1.8605 -1.8605 5.3102 5.3102 7.3508 7.3508 7.5286 7.5286 7.6840 7.6840 9.7190 9.7190 10.0836 10.0836 11.2233 11.2233 11.4947 11.4947 k = 0.8140-0.3496-0.8725 ( 3404 PWs) bands (ev): -18.9388 -18.9388 -18.9300 -18.9300 -6.1462 -6.1462 -5.8763 -5.8763 -4.6848 -4.6848 -4.1317 -4.1317 -3.7370 -3.7370 -3.5962 -3.5962 -1.8605 -1.8605 5.3102 5.3102 7.3508 7.3508 7.5286 7.5286 7.6840 7.6840 9.7190 9.7190 10.0836 10.0836 11.2233 11.2233 11.4947 11.4947 k = 0.8078-0.3397-0.8532 ( 3404 PWs) bands (ev): -18.9408 -18.9408 -18.9291 -18.9291 -6.1469 -6.1469 -5.8766 -5.8766 -4.6790 -4.6790 -4.1317 -4.1317 -3.7334 -3.7334 -3.5909 -3.5909 -1.8635 -1.8635 5.2958 5.2958 7.3519 7.3519 7.5182 7.5182 7.7097 7.7097 9.7116 9.7116 10.0394 10.0394 11.2637 11.2637 11.4694 11.4694 k = 0.8015-0.3298-0.8340 ( 3402 PWs) bands (ev): -18.9430 -18.9430 -18.9282 -18.9282 -6.1474 -6.1474 -5.8766 -5.8766 -4.6719 -4.6719 -4.1313 -4.1313 -3.7296 -3.7296 -3.5848 -3.5848 -1.8667 -1.8667 5.2812 5.2812 7.3528 7.3528 7.5065 7.5065 7.7351 7.7351 9.7052 9.7052 9.9953 9.9953 11.2961 11.2961 11.4480 11.4480 k = 0.7952-0.3199-0.8148 ( 3398 PWs) bands (ev): -18.9454 -18.9454 -18.9275 -18.9275 -6.1476 -6.1476 -5.8763 -5.8763 -4.6637 -4.6637 -4.1304 -4.1304 -3.7257 -3.7257 -3.5778 -3.5778 -1.8698 -1.8698 5.2667 5.2667 7.3533 7.3533 7.4943 7.4943 7.7592 7.7592 9.7002 9.7002 9.9516 9.9516 11.3199 11.3199 11.4313 11.4313 k = 0.7889-0.3100-0.7956 ( 3404 PWs) bands (ev): -18.9479 -18.9479 -18.9270 -18.9270 -6.1474 -6.1474 -5.8756 -5.8756 -4.6546 -4.6546 -4.1290 -4.1290 -3.7215 -3.7215 -3.5702 -3.5702 -1.8729 -1.8729 5.2524 5.2524 7.3534 7.3534 7.4817 7.4817 7.7814 7.7814 9.6966 9.6966 9.9088 9.9088 11.3344 11.3344 11.4208 11.4208 k = 0.7826-0.3001-0.7764 ( 3410 PWs) bands (ev): -18.9507 -18.9507 -18.9266 -18.9266 -6.1469 -6.1469 -5.8745 -5.8745 -4.6446 -4.6446 -4.1271 -4.1271 -3.7171 -3.7171 -3.5622 -3.5622 -1.8759 -1.8759 5.2386 5.2386 7.3528 7.3528 7.4691 7.4691 7.8012 7.8012 9.6946 9.6946 9.8674 9.8674 11.3398 11.3398 11.4169 11.4169 k = 0.7764-0.2902-0.7571 ( 3408 PWs) bands (ev): -18.9537 -18.9537 -18.9264 -18.9264 -6.1459 -6.1459 -5.8727 -5.8727 -4.6339 -4.6339 -4.1247 -4.1247 -3.7122 -3.7122 -3.5537 -3.5537 -1.8786 -1.8786 5.2253 5.2253 7.3515 7.3515 7.4565 7.4565 7.8182 7.8182 9.6942 9.6942 9.8279 9.8279 11.3391 11.3391 11.4181 11.4181 k = 0.7701-0.2803-0.7379 ( 3404 PWs) bands (ev): -18.9569 -18.9569 -18.9263 -18.9263 -6.1444 -6.1444 -5.8704 -5.8704 -4.6227 -4.6227 -4.1216 -4.1216 -3.7070 -3.7070 -3.5449 -3.5449 -1.8810 -1.8810 5.2126 5.2126 7.3493 7.3493 7.4440 7.4440 7.8321 7.8321 9.6950 9.6950 9.7911 9.7911 11.3362 11.3362 11.4212 11.4212 k = 0.7638-0.2704-0.7187 ( 3402 PWs) bands (ev): -18.9602 -18.9602 -18.9264 -18.9264 -6.1425 -6.1425 -5.8674 -5.8674 -4.6111 -4.6111 -4.1178 -4.1178 -3.7013 -3.7013 -3.5359 -3.5359 -1.8831 -1.8831 5.2007 5.2007 7.3462 7.3462 7.4317 7.4317 7.8425 7.8425 9.6956 9.6956 9.7589 9.7589 11.3338 11.3338 11.4247 11.4247 k = 0.7575-0.2605-0.6995 ( 3402 PWs) bands (ev): -18.9638 -18.9638 -18.9267 -18.9267 -6.1400 -6.1400 -5.8636 -5.8636 -4.5992 -4.5992 -4.1132 -4.1132 -3.6951 -3.6951 -3.5268 -3.5268 -1.8848 -1.8848 5.1897 5.1897 7.3420 7.3420 7.4196 7.4196 7.8493 7.8493 9.6905 9.6905 9.7373 9.7373 11.3331 11.3331 11.4281 11.4281 k = 0.7512-0.2506-0.6803 ( 3402 PWs) bands (ev): -18.9675 -18.9675 -18.9271 -18.9271 -6.1370 -6.1370 -5.8591 -5.8591 -4.5873 -4.5873 -4.1078 -4.1078 -3.6884 -3.6884 -3.5176 -3.5176 -1.8860 -1.8860 5.1795 5.1795 7.3366 7.3366 7.4077 7.4077 7.8524 7.8524 9.6724 9.6724 9.7336 9.7336 11.3346 11.3346 11.4319 11.4319 k = 0.7449-0.2407-0.6610 ( 3398 PWs) bands (ev): -18.9715 -18.9715 -18.9277 -18.9277 -6.1335 -6.1335 -5.8537 -5.8537 -4.5755 -4.5755 -4.1016 -4.1016 -3.6811 -3.6811 -3.5083 -3.5083 -1.8867 -1.8867 5.1703 5.1703 7.3301 7.3301 7.3960 7.3960 7.8516 7.8516 9.6484 9.6484 9.7413 9.7413 11.3378 11.3378 11.4370 11.4370 k = 0.7387-0.2308-0.6418 ( 3398 PWs) bands (ev): -18.9755 -18.9755 -18.9284 -18.9284 -6.1295 -6.1295 -5.8475 -5.8475 -4.5639 -4.5639 -4.0943 -4.0943 -3.6734 -3.6734 -3.4992 -3.4992 -1.8869 -1.8869 5.1620 5.1620 7.3223 7.3223 7.3844 7.3844 7.8471 7.8471 9.6247 9.6247 9.7541 9.7541 11.3416 11.3416 11.4447 11.4447 k = 0.7324-0.2209-0.6226 ( 3402 PWs) bands (ev): -18.9798 -18.9798 -18.9294 -18.9294 -6.1250 -6.1250 -5.8405 -5.8405 -4.5526 -4.5526 -4.0861 -4.0861 -3.6651 -3.6651 -3.4901 -3.4901 -1.8866 -1.8866 5.1546 5.1546 7.3134 7.3134 7.3729 7.3729 7.8389 7.8389 9.6032 9.6032 9.7705 9.7705 11.3447 11.3447 11.4567 11.4567 k = 0.7261-0.2111-0.6034 ( 3400 PWs) bands (ev): -18.9842 -18.9842 -18.9305 -18.9305 -6.1200 -6.1200 -5.8325 -5.8325 -4.5417 -4.5417 -4.0767 -4.0767 -3.6563 -3.6563 -3.4811 -3.4811 -1.8858 -1.8858 5.1481 5.1481 7.3035 7.3035 7.3613 7.3613 7.8273 7.8273 9.5845 9.5845 9.7900 9.7900 11.3456 11.3456 11.4745 11.4745 k = 0.7198-0.2012-0.5841 ( 3394 PWs) bands (ev): -18.9888 -18.9888 -18.9317 -18.9317 -6.1147 -6.1147 -5.8237 -5.8237 -4.5314 -4.5314 -4.0661 -4.0661 -3.6470 -3.6470 -3.4723 -3.4723 -1.8845 -1.8845 5.1424 5.1424 7.2925 7.2925 7.3497 7.3497 7.8124 7.8124 9.5688 9.5688 9.8124 9.8124 11.3433 11.3433 11.4986 11.4986 k = 0.7135-0.1913-0.5649 ( 3394 PWs) bands (ev): -18.9934 -18.9934 -18.9331 -18.9331 -6.1090 -6.1090 -5.8139 -5.8139 -4.5216 -4.5216 -4.0544 -4.0544 -3.6372 -3.6372 -3.4637 -3.4637 -1.8826 -1.8826 5.1375 5.1375 7.2807 7.2807 7.3377 7.3377 7.7945 7.7945 9.5563 9.5563 9.8376 9.8376 11.3376 11.3376 11.5291 11.5291 k = 0.7073-0.1814-0.5457 ( 3392 PWs) bands (ev): -18.9982 -18.9982 -18.9347 -18.9347 -6.1030 -6.1030 -5.8033 -5.8033 -4.5124 -4.5124 -4.0414 -4.0414 -3.6270 -3.6270 -3.4552 -3.4552 -1.8804 -1.8804 5.1332 5.1332 7.2681 7.2681 7.3255 7.3255 7.7740 7.7740 9.5472 9.5472 9.8655 9.8655 11.3285 11.3285 11.5655 11.5655 k = 0.7010-0.1715-0.5265 ( 3390 PWs) bands (ev): -19.0032 -19.0032 -18.9363 -18.9363 -6.0967 -6.0967 -5.7919 -5.7919 -4.5038 -4.5038 -4.0271 -4.0271 -3.6163 -3.6163 -3.4470 -3.4470 -1.8777 -1.8777 5.1295 5.1295 7.2549 7.2549 7.3128 7.3128 7.7513 7.7513 9.5415 9.5415 9.8959 9.8959 11.3162 11.3162 11.6074 11.6074 k = 0.6947-0.1616-0.5073 ( 3394 PWs) bands (ev): -19.0082 -19.0082 -18.9382 -18.9382 -6.0903 -6.0903 -5.7796 -5.7796 -4.4957 -4.4957 -4.0116 -4.0116 -3.6052 -3.6052 -3.4390 -3.4390 -1.8747 -1.8747 5.1261 5.1261 7.2412 7.2412 7.2997 7.2997 7.7268 7.7268 9.5394 9.5394 9.9286 9.9286 11.3008 11.3008 11.6540 11.6540 k = 0.6884-0.1517-0.4880 ( 3400 PWs) bands (ev): -19.0132 -19.0132 -18.9401 -18.9401 -6.0837 -6.0837 -5.7666 -5.7666 -4.4882 -4.4882 -3.9950 -3.9950 -3.5938 -3.5938 -3.4312 -3.4312 -1.8714 -1.8714 5.1231 5.1231 7.2271 7.2271 7.2861 7.2861 7.7007 7.7007 9.5410 9.5410 9.9635 9.9635 11.2824 11.2824 11.7048 11.7048 k = 0.6821-0.1418-0.4688 ( 3394 PWs) bands (ev): -19.0184 -19.0184 -18.9421 -18.9421 -6.0771 -6.0771 -5.7529 -5.7529 -4.4812 -4.4812 -3.9772 -3.9772 -3.5819 -3.5819 -3.4237 -3.4237 -1.8680 -1.8680 5.1201 5.1201 7.2127 7.2127 7.2721 7.2721 7.6737 7.6737 9.5464 9.5464 10.0001 10.0001 11.2614 11.2614 11.7593 11.7593 k = 0.6759-0.1319-0.4496 ( 3398 PWs) bands (ev): -19.0236 -19.0236 -18.9443 -18.9443 -6.0706 -6.0706 -5.7385 -5.7385 -4.4745 -4.4745 -3.9583 -3.9583 -3.5698 -3.5698 -3.4164 -3.4164 -1.8644 -1.8644 5.1170 5.1170 7.1981 7.1981 7.2577 7.2577 7.6459 7.6459 9.5557 9.5557 10.0380 10.0380 11.2383 11.2383 11.8169 11.8169 k = 0.6696-0.1220-0.4304 ( 3404 PWs) bands (ev): -19.0288 -19.0288 -18.9465 -18.9465 -6.0640 -6.0640 -5.7236 -5.7236 -4.4681 -4.4681 -3.9384 -3.9384 -3.5573 -3.5573 -3.4093 -3.4093 -1.8607 -1.8607 5.1137 5.1137 7.1834 7.1834 7.2430 7.2430 7.6178 7.6178 9.5690 9.5690 10.0766 10.0766 11.2136 11.2136 11.8769 11.8769 k = 0.6633-0.1121-0.4112 ( 3406 PWs) bands (ev): -19.0340 -19.0340 -18.9488 -18.9488 -6.0576 -6.0576 -5.7082 -5.7082 -4.4619 -4.4619 -3.9176 -3.9176 -3.5445 -3.5445 -3.4024 -3.4024 -1.8571 -1.8571 5.1099 5.1099 7.1686 7.1686 7.2283 7.2283 7.5897 7.5897 9.5865 9.5865 10.1150 10.1150 11.1884 11.1884 11.9386 11.9386 k = 0.6570-0.1022-0.3919 ( 3408 PWs) bands (ev): -19.0393 -19.0393 -18.9512 -18.9512 -6.0514 -6.0514 -5.6924 -5.6924 -4.4559 -4.4559 -3.8959 -3.8959 -3.5315 -3.5315 -3.3957 -3.3957 -1.8537 -1.8537 5.1056 5.1056 7.1538 7.1538 7.2136 7.2136 7.5618 7.5618 9.6081 9.6081 10.1523 10.1523 11.1639 11.1639 12.0013 12.0013 k = 0.6507-0.0923-0.3727 ( 3408 PWs) bands (ev): -19.0445 -19.0445 -18.9536 -18.9536 -6.0454 -6.0454 -5.6764 -5.6764 -4.4500 -4.4500 -3.8736 -3.8736 -3.5182 -3.5182 -3.3892 -3.3892 -1.8505 -1.8505 5.1004 5.1004 7.1389 7.1389 7.1994 7.1994 7.5344 7.5344 9.6341 9.6341 10.1868 10.1868 11.1416 11.1416 12.0639 12.0639 k = 0.6445-0.0824-0.3535 ( 3402 PWs) bands (ev): -19.0496 -19.0496 -18.9560 -18.9560 -6.0397 -6.0397 -5.6601 -5.6601 -4.4440 -4.4440 -3.8506 -3.8506 -3.5047 -3.5047 -3.3828 -3.3828 -1.8476 -1.8476 5.0943 5.0943 7.1239 7.1239 7.1860 7.1860 7.5078 7.5078 9.6644 9.6644 10.2170 10.2170 11.1237 11.1237 12.1256 12.1256 k = 0.6382-0.0725-0.3343 ( 3404 PWs) bands (ev): -19.0547 -19.0547 -18.9585 -18.9585 -6.0343 -6.0343 -5.6438 -5.6438 -4.4380 -4.4380 -3.8272 -3.8272 -3.4910 -3.4910 -3.3766 -3.3766 -1.8452 -1.8452 5.0870 5.0870 7.1089 7.1089 7.1736 7.1736 7.4820 7.4820 9.6990 9.6990 10.2406 10.2406 11.1123 11.1123 12.1849 12.1849 k = 0.6319-0.0626-0.3151 ( 3402 PWs) bands (ev): -19.0598 -19.0598 -18.9610 -18.9610 -6.0292 -6.0292 -5.6275 -5.6275 -4.4319 -4.4319 -3.8034 -3.8034 -3.4772 -3.4772 -3.3704 -3.3704 -1.8432 -1.8432 5.0786 5.0786 7.0939 7.0939 7.1626 7.1626 7.4572 7.4572 9.7381 9.7381 10.2556 10.2556 11.1098 11.1098 12.2403 12.2403 k = 0.6256-0.0527-0.2958 ( 3400 PWs) bands (ev): -19.0647 -19.0647 -18.9635 -18.9635 -6.0245 -6.0245 -5.6114 -5.6114 -4.4257 -4.4257 -3.7793 -3.7793 -3.4632 -3.4632 -3.3643 -3.3643 -1.8418 -1.8418 5.0689 5.0689 7.0788 7.0788 7.1532 7.1532 7.4335 7.4335 9.7815 9.7815 10.2602 10.2602 11.1182 11.1182 12.2881 12.2881 k = 0.6193-0.0428-0.2766 ( 3402 PWs) bands (ev): -19.0695 -19.0695 -18.9660 -18.9660 -6.0201 -6.0201 -5.5955 -5.5955 -4.4194 -4.4194 -3.7553 -3.7553 -3.4491 -3.4491 -3.3582 -3.3582 -1.8410 -1.8410 5.0578 5.0578 7.0639 7.0639 7.1455 7.1455 7.4109 7.4109 9.8294 9.8294 10.2534 10.2534 11.1388 11.1388 12.3134 12.3134 k = 0.6131-0.0329-0.2574 ( 3398 PWs) bands (ev): -19.0742 -19.0742 -18.9684 -18.9684 -6.0161 -6.0161 -5.5799 -5.5799 -4.4129 -4.4129 -3.7313 -3.7313 -3.4351 -3.4351 -3.3521 -3.3521 -1.8409 -1.8409 5.0454 5.0454 7.0494 7.0494 7.1397 7.1397 7.3896 7.3896 9.8815 9.8815 10.2353 10.2353 11.1716 11.1716 12.2784 12.2784 k = 0.6068-0.0230-0.2382 ( 3398 PWs) bands (ev): -19.0788 -19.0788 -18.9708 -18.9708 -6.0124 -6.0124 -5.5648 -5.5648 -4.4064 -4.4064 -3.7076 -3.7076 -3.4211 -3.4211 -3.3457 -3.3457 -1.8415 -1.8415 5.0318 5.0318 7.0353 7.0353 7.1358 7.1358 7.3694 7.3694 9.9380 9.9380 10.2070 10.2070 11.2158 11.2158 12.2139 12.2139 k = 0.6005-0.0131-0.2189 ( 3400 PWs) bands (ev): -19.0832 -19.0832 -18.9732 -18.9732 -6.0091 -6.0091 -5.5502 -5.5502 -4.3998 -4.3998 -3.6843 -3.6843 -3.4072 -3.4072 -3.3391 -3.3391 -1.8428 -1.8428 5.0170 5.0170 7.0220 7.0220 7.1337 7.1337 7.3505 7.3505 9.9986 9.9986 10.1702 10.1702 11.2700 11.2700 12.1447 12.1447 k = 0.5942-0.0032-0.1997 ( 3396 PWs) bands (ev): -19.0874 -19.0874 -18.9755 -18.9755 -6.0062 -6.0062 -5.5362 -5.5362 -4.3931 -4.3931 -3.6616 -3.6616 -3.3937 -3.3937 -3.3321 -3.3321 -1.8448 -1.8448 5.0012 5.0012 7.0094 7.0094 7.1333 7.1333 7.3328 7.3328 10.0631 10.0631 10.1270 10.1270 11.3327 11.3327 12.0757 12.0757 k = 0.5879 0.0067-0.1805 ( 3400 PWs) bands (ev): -19.0914 -19.0914 -18.9777 -18.9777 -6.0036 -6.0036 -5.5228 -5.5228 -4.3865 -4.3865 -3.6398 -3.6398 -3.3808 -3.3808 -3.3245 -3.3245 -1.8474 -1.8474 4.9845 4.9845 6.9978 6.9978 7.1347 7.1347 7.3164 7.3164 10.0774 10.0774 10.1332 10.1332 11.4023 11.4023 12.0088 12.0088 k = 0.5816 0.0166-0.1613 ( 3402 PWs) bands (ev): -19.0952 -19.0952 -18.9798 -18.9798 -6.0013 -6.0013 -5.5102 -5.5102 -4.3799 -4.3799 -3.6189 -3.6189 -3.3686 -3.3686 -3.3162 -3.3162 -1.8508 -1.8508 4.9672 4.9672 6.9871 6.9871 7.1376 7.1376 7.3012 7.3012 10.0261 10.0261 10.2055 10.2055 11.4774 11.4774 11.9450 11.9450 k = 0.5754 0.0265-0.1421 ( 3408 PWs) bands (ev): -19.0988 -19.0988 -18.9817 -18.9817 -5.9993 -5.9993 -5.4984 -5.4984 -4.3735 -4.3735 -3.5993 -3.5993 -3.3574 -3.3574 -3.3070 -3.3070 -1.8547 -1.8547 4.9495 4.9495 6.9775 6.9775 7.1419 7.1419 7.2873 7.2873 9.9726 9.9726 10.2820 10.2820 11.5568 11.5568 11.8852 11.8852 k = 0.5691 0.0364-0.1228 ( 3412 PWs) bands (ev): -19.1022 -19.1022 -18.9836 -18.9836 -5.9976 -5.9976 -5.4875 -5.4875 -4.3673 -4.3673 -3.5810 -3.5810 -3.3472 -3.3472 -3.2969 -3.2969 -1.8590 -1.8590 4.9318 4.9318 6.9688 6.9688 7.1474 7.1474 7.2746 7.2746 9.9184 9.9184 10.3623 10.3623 11.6394 11.6394 11.8300 11.8300 k = 0.5628 0.0463-0.1036 ( 3418 PWs) bands (ev): -19.1053 -19.1053 -18.9854 -18.9854 -5.9962 -5.9962 -5.4774 -5.4774 -4.3613 -4.3613 -3.5642 -3.5642 -3.3382 -3.3382 -3.2861 -3.2861 -1.8638 -1.8638 4.9142 4.9142 6.9611 6.9611 7.1539 7.1539 7.2632 7.2632 9.8649 9.8649 10.4460 10.4460 11.7214 11.7214 11.7823 11.7823 k = 0.5565 0.0562-0.0844 ( 3420 PWs) bands (ev): -19.1081 -19.1081 -18.9870 -18.9870 -5.9949 -5.9949 -5.4682 -5.4682 -4.3557 -4.3557 -3.5490 -3.5490 -3.3302 -3.3302 -3.2748 -3.2748 -1.8688 -1.8688 4.8972 4.8972 6.9543 6.9543 7.1611 7.1611 7.2530 7.2530 9.8129 9.8129 10.5330 10.5330 11.7273 11.7273 11.8169 11.8169 k = 0.5502 0.0661-0.0652 ( 3418 PWs) bands (ev): -19.1107 -19.1107 -18.9885 -18.9885 -5.9939 -5.9939 -5.4599 -5.4599 -4.3505 -4.3505 -3.5355 -3.5355 -3.3231 -3.3231 -3.2635 -3.2635 -1.8738 -1.8738 4.8810 4.8810 6.9484 6.9484 7.1688 7.1688 7.2440 7.2440 9.7635 9.7635 10.6232 10.6232 11.6875 11.6875 11.9023 11.9023 k = 0.5440 0.0760-0.0460 ( 3416 PWs) bands (ev): -19.1130 -19.1130 -18.9898 -18.9898 -5.9931 -5.9931 -5.4526 -5.4526 -4.3457 -4.3457 -3.5236 -3.5236 -3.3168 -3.3168 -3.2525 -3.2525 -1.8788 -1.8788 4.8659 4.8659 6.9433 6.9433 7.1766 7.1766 7.2362 7.2362 9.7176 9.7176 10.7162 10.7162 11.6511 11.6511 11.9874 11.9874 k = 0.5377 0.0859-0.0267 ( 3422 PWs) bands (ev): -19.1150 -19.1150 -18.9909 -18.9909 -5.9924 -5.9924 -5.4462 -5.4462 -4.3415 -4.3415 -3.5135 -3.5135 -3.3112 -3.3112 -3.2421 -3.2421 -1.8836 -1.8836 4.8522 4.8522 6.9390 6.9390 7.1841 7.1841 7.2296 7.2296 9.6760 9.6760 10.8118 10.8118 11.6192 11.6192 12.0556 12.0556 k = 0.5314 0.0958-0.0075 ( 3428 PWs) bands (ev): -19.1167 -19.1167 -18.9919 -18.9919 -5.9919 -5.9919 -5.4408 -5.4408 -4.3378 -4.3378 -3.5051 -3.5051 -3.3063 -3.3063 -3.2328 -3.2328 -1.8880 -1.8880 4.8402 4.8402 6.9354 6.9354 7.1911 7.1911 7.2243 7.2243 9.6394 9.6394 10.9097 10.9097 11.5920 11.5920 11.9905 11.9905 k = 0.5251 0.1057 0.0117 ( 3436 PWs) bands (ev): -19.1181 -19.1181 -18.9927 -18.9927 -5.9915 -5.9915 -5.4364 -5.4364 -4.3347 -4.3347 -3.4983 -3.4983 -3.3023 -3.3023 -3.2247 -3.2247 -1.8919 -1.8919 4.8300 4.8300 6.9325 6.9325 7.1969 7.1969 7.2204 7.2204 9.6084 9.6084 11.0093 11.0093 11.5693 11.5693 11.8903 11.8903 k = 0.5188 0.1156 0.0309 ( 3436 PWs) bands (ev): -19.1192 -19.1192 -18.9934 -18.9934 -5.9912 -5.9912 -5.4330 -5.4330 -4.3323 -4.3323 -3.4930 -3.4930 -3.2990 -3.2990 -3.2181 -3.2181 -1.8950 -1.8950 4.8219 4.8219 6.9303 6.9303 7.2011 7.2011 7.2180 7.2180 9.5837 9.5837 11.1098 11.1098 11.5505 11.5505 11.7886 11.7886 k = 0.5126 0.1255 0.0501 ( 3444 PWs) bands (ev): -19.1200 -19.1200 -18.9938 -18.9938 -5.9910 -5.9910 -5.4305 -5.4305 -4.3305 -4.3305 -3.4894 -3.4894 -3.2966 -3.2966 -3.2133 -3.2133 -1.8974 -1.8974 4.8159 4.8159 6.9288 6.9288 7.2034 7.2034 7.2172 7.2172 9.5658 9.5658 11.2094 11.2094 11.5337 11.5337 11.6910 11.6910 k = 0.5063 0.1354 0.0694 ( 3450 PWs) bands (ev): -19.1205 -19.1205 -18.9941 -18.9941 -5.9909 -5.9909 -5.4290 -5.4290 -4.3295 -4.3295 -3.4872 -3.4872 -3.2952 -3.2952 -3.2104 -3.2104 -1.8989 -1.8989 4.8123 4.8123 6.9278 6.9278 7.2042 7.2042 7.2175 7.2175 9.5548 9.5548 11.3023 11.3023 11.5106 11.5106 11.6121 11.6121 k = 0.5000 0.1453 0.0886 ( 3448 PWs) bands (ev): -19.1206 -19.1206 -18.9942 -18.9942 -5.9908 -5.9908 -5.4285 -5.4285 -4.3291 -4.3291 -3.4864 -3.4864 -3.2947 -3.2947 -3.2094 -3.2094 -1.8993 -1.8993 4.8111 4.8111 6.9275 6.9275 7.2043 7.2043 7.2177 7.2177 9.5512 9.5512 11.3550 11.3550 11.4836 11.4836 11.5833 11.5833 k = 0.5000 0.1453 0.0886 ( 3448 PWs) bands (ev): -19.1206 -19.1206 -18.9942 -18.9942 -5.9908 -5.9908 -5.4285 -5.4285 -4.3291 -4.3291 -3.4864 -3.4864 -3.2947 -3.2947 -3.2094 -3.2094 -1.8993 -1.8993 4.8111 4.8111 6.9275 6.9275 7.2043 7.2043 7.2177 7.2177 9.5512 9.5512 11.3550 11.3550 11.4836 11.4836 11.5833 11.5833 k = 0.4783 0.1389 0.0847 ( 3442 PWs) bands (ev): -19.1208 -19.1208 -18.9941 -18.9941 -5.9916 -5.9916 -5.4279 -5.4279 -4.3294 -4.3294 -3.4853 -3.4853 -3.2949 -3.2949 -3.2092 -3.2092 -1.9001 -1.9001 4.8115 4.8115 6.9241 6.9241 7.2042 7.2042 7.2175 7.2175 9.5569 9.5569 11.3551 11.3551 11.4834 11.4834 11.5830 11.5830 k = 0.4565 0.1326 0.0809 ( 3445 PWs) bands (ev): -19.1211 -19.1211 -18.9937 -18.9937 -5.9940 -5.9940 -5.4259 -5.4259 -4.3303 -4.3303 -3.4817 -3.4817 -3.2953 -3.2953 -3.2088 -3.2088 -1.9022 -1.9022 4.8124 4.8124 6.9140 6.9140 7.2036 7.2036 7.2171 7.2171 9.5740 9.5740 11.3551 11.3551 11.4827 11.4827 11.5819 11.5819 k = 0.4348 0.1263 0.0770 ( 3439 PWs) bands (ev): -19.1218 -19.1218 -18.9930 -18.9930 -5.9979 -5.9979 -5.4227 -5.4227 -4.3317 -4.3317 -3.4759 -3.4759 -3.2959 -3.2959 -3.2081 -3.2081 -1.9058 -1.9058 4.8139 4.8139 6.8975 6.8975 7.2028 7.2028 7.2164 7.2164 9.6021 9.6021 11.3552 11.3552 11.4815 11.4815 11.5799 11.5799 k = 0.4130 0.1200 0.0732 ( 3436 PWs) bands (ev): -19.1226 -19.1226 -18.9921 -18.9921 -6.0032 -6.0032 -5.4183 -5.4183 -4.3336 -4.3336 -3.4679 -3.4679 -3.2968 -3.2968 -3.2071 -3.2071 -1.9107 -1.9107 4.8161 4.8161 6.8752 6.8752 7.2016 7.2016 7.2153 7.2153 9.6405 9.6405 11.3554 11.3554 11.4796 11.4796 11.5770 11.5770 k = 0.3913 0.1137 0.0693 ( 3430 PWs) bands (ev): -19.1236 -19.1236 -18.9910 -18.9910 -6.0097 -6.0097 -5.4130 -5.4130 -4.3360 -4.3360 -3.4578 -3.4578 -3.2979 -3.2979 -3.2060 -3.2060 -1.9169 -1.9169 4.8188 4.8188 6.8478 6.8478 7.2003 7.2003 7.2141 7.2141 9.6885 9.6885 11.3557 11.3557 11.4769 11.4769 11.5730 11.5730 k = 0.3696 0.1074 0.0655 ( 3430 PWs) bands (ev): -19.1249 -19.1249 -18.9898 -18.9898 -6.0172 -6.0172 -5.4069 -5.4069 -4.3387 -4.3387 -3.4458 -3.4458 -3.2992 -3.2992 -3.2047 -3.2047 -1.9244 -1.9244 4.8221 4.8221 6.8160 6.8160 7.1987 7.1987 7.2126 7.2126 9.7452 9.7452 11.3561 11.3561 11.4732 11.4732 11.5677 11.5677 k = 0.3478 0.1010 0.0616 ( 3418 PWs) bands (ev): -19.1262 -19.1262 -18.9883 -18.9883 -6.0256 -6.0256 -5.4001 -5.4001 -4.3418 -4.3418 -3.4321 -3.4321 -3.3006 -3.3006 -3.2032 -3.2032 -1.9331 -1.9331 4.8260 4.8260 6.7808 6.7808 7.1969 7.1969 7.2109 7.2109 9.8096 9.8096 11.3566 11.3566 11.4684 11.4684 11.5610 11.5610 k = 0.3261 0.0947 0.0578 ( 3412 PWs) bands (ev): -19.1277 -19.1277 -18.9868 -18.9868 -6.0346 -6.0346 -5.3929 -5.3929 -4.3451 -4.3451 -3.4169 -3.4169 -3.3021 -3.3021 -3.2016 -3.2016 -1.9427 -1.9427 4.8303 4.8303 6.7430 6.7430 7.1950 7.1950 7.2091 7.2091 9.8808 9.8808 11.3572 11.3572 11.4624 11.4624 11.5528 11.5528 k = 0.3043 0.0884 0.0539 ( 3400 PWs) bands (ev): -19.1292 -19.1292 -18.9852 -18.9852 -6.0440 -6.0440 -5.3853 -5.3853 -4.3486 -4.3486 -3.4006 -3.4006 -3.3036 -3.3036 -3.2000 -3.2000 -1.9533 -1.9533 4.8351 4.8351 6.7035 6.7035 7.1930 7.1930 7.2071 7.2071 9.9577 9.9577 11.3577 11.3577 11.4551 11.4551 11.5433 11.5433 k = 0.2826 0.0821 0.0501 ( 3397 PWs) bands (ev): -19.1307 -19.1307 -18.9835 -18.9835 -6.0536 -6.0536 -5.3777 -5.3777 -4.3521 -4.3521 -3.3832 -3.3832 -3.3052 -3.3052 -3.1983 -3.1983 -1.9646 -1.9646 4.8403 4.8403 6.6631 6.6631 7.1909 7.1909 7.2050 7.2050 10.0395 10.0395 11.3579 11.3579 11.4466 11.4466 11.5325 11.5325 k = 0.2609 0.0758 0.0462 ( 3397 PWs) bands (ev): -19.1323 -19.1323 -18.9819 -18.9819 -6.0633 -6.0633 -5.3701 -5.3701 -4.3557 -4.3557 -3.3652 -3.3652 -3.3068 -3.3068 -3.1966 -3.1966 -1.9765 -1.9765 4.8458 4.8458 6.6225 6.6225 7.1888 7.1888 7.2028 7.2028 10.1251 10.1251 11.3577 11.3577 11.4370 11.4370 11.5207 11.5207 k = 0.2391 0.0695 0.0424 ( 3400 PWs) bands (ev): -19.1339 -19.1339 -18.9802 -18.9802 -6.0728 -6.0728 -5.3626 -5.3626 -4.3592 -4.3592 -3.3468 -3.3468 -3.3083 -3.3083 -3.1950 -3.1950 -1.9889 -1.9889 4.8515 4.8515 6.5825 6.5825 7.1867 7.1867 7.2007 7.2007 10.2136 10.2136 11.3567 11.3567 11.4267 11.4267 11.5082 11.5082 k = 0.2174 0.0632 0.0385 ( 3400 PWs) bands (ev): -19.1354 -19.1354 -18.9786 -18.9786 -6.0819 -6.0819 -5.3555 -5.3555 -4.3626 -4.3626 -3.3283 -3.3283 -3.3098 -3.3098 -3.1934 -3.1934 -2.0014 -2.0014 4.8573 4.8573 6.5437 6.5437 7.1847 7.1847 7.1986 7.1986 10.3042 10.3042 11.3544 11.3544 11.4158 11.4158 11.4953 11.4953 k = 0.1957 0.0568 0.0347 ( 3391 PWs) bands (ev): -19.1368 -19.1368 -18.9771 -18.9771 -6.0907 -6.0907 -5.3487 -5.3487 -4.3659 -4.3659 -3.3112 -3.3112 -3.3102 -3.3102 -3.1919 -3.1919 -2.0138 -2.0138 4.8632 4.8632 6.5066 6.5066 7.1827 7.1827 7.1965 7.1965 10.3959 10.3959 11.3503 11.3503 11.4047 11.4047 11.4824 11.4824 k = 0.1739 0.0505 0.0308 ( 3394 PWs) bands (ev): -19.1382 -19.1382 -18.9757 -18.9757 -6.0988 -6.0988 -5.3424 -5.3424 -4.3689 -4.3689 -3.3125 -3.3125 -3.2926 -3.2926 -3.1905 -3.1905 -2.0260 -2.0260 4.8690 4.8690 6.4719 6.4719 7.1808 7.1808 7.1945 7.1945 10.4879 10.4879 11.3440 11.3440 11.3937 11.3937 11.4699 11.4699 k = 0.1522 0.0442 0.0270 ( 3400 PWs) bands (ev): -19.1394 -19.1394 -18.9743 -18.9743 -6.1063 -6.1063 -5.3367 -5.3367 -4.3717 -4.3717 -3.3137 -3.3137 -3.2761 -3.2761 -3.1893 -3.1893 -2.0376 -2.0376 4.8745 4.8745 6.4401 6.4401 7.1791 7.1791 7.1927 7.1927 10.5791 10.5791 11.3346 11.3346 11.3832 11.3832 11.4578 11.4578 k = 0.1304 0.0379 0.0231 ( 3412 PWs) bands (ev): -19.1405 -19.1405 -18.9732 -18.9732 -6.1129 -6.1129 -5.3317 -5.3317 -4.3741 -4.3741 -3.3148 -3.3148 -3.2608 -3.2608 -3.1881 -3.1881 -2.0485 -2.0485 4.8797 4.8797 6.4115 6.4115 7.1775 7.1775 7.1911 7.1911 10.6688 10.6688 11.3216 11.3216 11.3734 11.3734 11.4466 11.4466 k = 0.1087 0.0316 0.0193 ( 3409 PWs) bands (ev): -19.1414 -19.1414 -18.9721 -18.9721 -6.1187 -6.1187 -5.3273 -5.3273 -4.3763 -4.3763 -3.3157 -3.3157 -3.2472 -3.2472 -3.1871 -3.1871 -2.0582 -2.0582 4.8844 4.8844 6.3865 6.3865 7.1761 7.1761 7.1896 7.1896 10.7558 10.7558 11.3041 11.3041 11.3646 11.3646 11.4364 11.4364 k = 0.0870 0.0253 0.0154 ( 3409 PWs) bands (ev): -19.1422 -19.1422 -18.9713 -18.9713 -6.1235 -6.1235 -5.3237 -5.3237 -4.3781 -4.3781 -3.3165 -3.3165 -3.2356 -3.2356 -3.1863 -3.1863 -2.0666 -2.0666 4.8885 4.8885 6.3657 6.3657 7.1749 7.1749 7.1884 7.1884 10.8393 10.8393 11.2810 11.2810 11.3570 11.3570 11.4276 11.4276 k = 0.0652 0.0189 0.0116 ( 3408 PWs) bands (ev): -19.1429 -19.1429 -18.9706 -18.9706 -6.1273 -6.1273 -5.3208 -5.3208 -4.3795 -4.3795 -3.3171 -3.3171 -3.2262 -3.2262 -3.1857 -3.1857 -2.0734 -2.0734 4.8918 4.8918 6.3491 6.3491 7.1740 7.1740 7.1874 7.1874 10.9182 10.9182 11.2517 11.2517 11.3510 11.3510 11.4203 11.4203 k = 0.0435 0.0126 0.0077 ( 3414 PWs) bands (ev): -19.1433 -19.1433 -18.9701 -18.9701 -6.1301 -6.1301 -5.3187 -5.3187 -4.3805 -4.3805 -3.3175 -3.3175 -3.2194 -3.2194 -3.1852 -3.1852 -2.0784 -2.0784 4.8943 4.8943 6.3371 6.3371 7.1733 7.1733 7.1867 7.1867 10.9916 10.9916 11.2151 11.2151 11.3465 11.3465 11.4149 11.4149 k = 0.0217 0.0063 0.0039 ( 3411 PWs) bands (ev): -19.1436 -19.1436 -18.9698 -18.9698 -6.1317 -6.1317 -5.3175 -5.3175 -4.3811 -4.3811 -3.3178 -3.3178 -3.2152 -3.2152 -3.1849 -3.1849 -2.0814 -2.0814 4.8958 4.8958 6.3298 6.3298 7.1729 7.1729 7.1863 7.1863 11.0584 11.0584 11.1710 11.1710 11.3438 11.3438 11.4116 11.4116 k = 0.0000 0.0000 0.0000 ( 3417 PWs) bands (ev): -19.1437 -19.1437 -18.9697 -18.9697 -6.1323 -6.1323 -5.3171 -5.3171 -4.3813 -4.3813 -3.3179 -3.3179 -3.2137 -3.2137 -3.1848 -3.1848 -2.0825 -2.0825 4.8963 4.8963 6.3274 6.3274 7.1728 7.1728 7.1861 7.1861 11.1127 11.1127 11.1243 11.1243 11.3429 11.3429 11.4104 11.4104 k = 0.0000 0.0000 0.0000 ( 3417 PWs) bands (ev): -19.1437 -19.1437 -18.9697 -18.9697 -6.1323 -6.1323 -5.3171 -5.3171 -4.3813 -4.3813 -3.3179 -3.3179 -3.2137 -3.2137 -3.1848 -3.1848 -2.0825 -2.0825 4.8963 4.8963 6.3274 6.3274 7.1728 7.1728 7.1861 7.1861 11.1127 11.1127 11.1243 11.1243 11.3429 11.3429 11.4104 11.4104 k = 0.0064-0.0100-0.0194 ( 3413 PWs) bands (ev): -19.1435 -19.1435 -18.9697 -18.9697 -6.1321 -6.1321 -5.3177 -5.3177 -4.3816 -4.3816 -3.3189 -3.3189 -3.2143 -3.2143 -3.1865 -3.1865 -2.0810 -2.0810 4.8958 4.8958 6.3295 6.3295 7.1740 7.1740 7.1873 7.1873 11.1121 11.1121 11.1171 11.1171 11.3462 11.3462 11.4122 11.4122 k = 0.0127-0.0200-0.0389 ( 3405 PWs) bands (ev): -19.1430 -19.1430 -18.9694 -18.9694 -6.1315 -6.1315 -5.3198 -5.3198 -4.3826 -4.3826 -3.3221 -3.3221 -3.2163 -3.2163 -3.1911 -3.1911 -2.0766 -2.0766 4.8946 4.8946 6.3361 6.3361 7.1774 7.1774 7.1912 7.1912 11.0860 11.0860 11.1219 11.1219 11.3544 11.3544 11.4166 11.4166 k = 0.0191-0.0300-0.0583 ( 3409 PWs) bands (ev): -19.1421 -19.1421 -18.9690 -18.9690 -6.1306 -6.1306 -5.3231 -5.3231 -4.3842 -4.3842 -3.3275 -3.3275 -3.2211 -3.2211 -3.1970 -3.1970 -2.0694 -2.0694 4.8925 4.8925 6.3469 6.3469 7.1821 7.1821 7.1984 7.1984 11.0457 11.0457 11.1321 11.1321 11.3645 11.3645 11.4218 11.4218 k = 0.0254-0.0400-0.0778 ( 3407 PWs) bands (ev): -19.1409 -19.1409 -18.9684 -18.9684 -6.1292 -6.1292 -5.3279 -5.3279 -4.3864 -4.3864 -3.3349 -3.3349 -3.2309 -3.2309 -3.2019 -3.2019 -2.0598 -2.0598 4.8898 4.8898 6.3618 6.3618 7.1876 7.1876 7.2092 7.2092 10.9968 10.9968 11.1463 11.1463 11.3740 11.3740 11.4261 11.4261 k = 0.0318-0.0500-0.0972 ( 3409 PWs) bands (ev): -19.1394 -19.1394 -18.9677 -18.9677 -6.1275 -6.1275 -5.3339 -5.3339 -4.3891 -4.3891 -3.3444 -3.3444 -3.2457 -3.2457 -3.2051 -3.2051 -2.0481 -2.0481 4.8867 4.8867 6.3807 6.3807 7.1939 7.1939 7.2234 7.2234 10.9422 10.9422 11.1638 11.1638 11.3809 11.3809 11.4284 11.4284 k = 0.0381-0.0601-0.1166 ( 3411 PWs) bands (ev): -19.1375 -19.1375 -18.9669 -18.9669 -6.1255 -6.1255 -5.3413 -5.3413 -4.3925 -4.3925 -3.3562 -3.3562 -3.2642 -3.2642 -3.2074 -3.2074 -2.0347 -2.0347 4.8834 4.8834 6.4033 6.4033 7.2010 7.2010 7.2404 7.2404 10.8838 10.8838 11.1843 11.1843 11.3820 11.3820 11.4292 11.4292 k = 0.0445-0.0701-0.1361 ( 3409 PWs) bands (ev): -19.1353 -19.1353 -18.9659 -18.9659 -6.1232 -6.1232 -5.3500 -5.3500 -4.3963 -4.3963 -3.3703 -3.3703 -3.2850 -3.2850 -3.2095 -3.2095 -2.0201 -2.0201 4.8801 4.8801 6.4294 6.4294 7.2092 7.2092 7.2598 7.2598 10.8232 10.8232 11.2071 11.2071 11.3752 11.3752 11.4279 11.4279 k = 0.0508-0.0801-0.1555 ( 3409 PWs) bands (ev): -19.1328 -19.1328 -18.9647 -18.9647 -6.1206 -6.1206 -5.3599 -5.3599 -4.4006 -4.4006 -3.3873 -3.3873 -3.3070 -3.3070 -3.2117 -3.2117 -2.0046 -2.0046 4.8771 4.8771 6.4586 6.4586 7.2183 7.2183 7.2811 7.2811 10.7615 10.7615 11.2312 11.2312 11.3611 11.3611 11.4205 11.4205 k = 0.0572-0.0901-0.1749 ( 3409 PWs) bands (ev): -19.1300 -19.1300 -18.9634 -18.9634 -6.1178 -6.1178 -5.3712 -5.3712 -4.4053 -4.4053 -3.4072 -3.4072 -3.3290 -3.3290 -3.2142 -3.2142 -1.9886 -1.9886 4.8748 4.8748 6.4905 6.4905 7.2284 7.2284 7.3036 7.3036 10.6995 10.6995 11.2544 11.2544 11.3423 11.3423 11.4024 11.4024 k = 0.0635-0.1001-0.1944 ( 3411 PWs) bands (ev): -19.1268 -19.1268 -18.9620 -18.9620 -6.1147 -6.1147 -5.3836 -5.3836 -4.4103 -4.4103 -3.4304 -3.4304 -3.3505 -3.3505 -3.2171 -3.2171 -1.9726 -1.9726 4.8732 4.8732 6.5249 6.5249 7.2393 7.2393 7.3270 7.3270 10.6380 10.6380 11.2692 11.2692 11.3236 11.3236 11.3740 11.3740 k = 0.0699-0.1101-0.2138 ( 3409 PWs) bands (ev): -19.1234 -19.1234 -18.9605 -18.9605 -6.1115 -6.1115 -5.3972 -5.3972 -4.4156 -4.4156 -3.4567 -3.4567 -3.3709 -3.3709 -3.2204 -3.2204 -1.9567 -1.9567 4.8729 4.8729 6.5613 6.5613 7.2511 7.2511 7.3506 7.3506 10.5777 10.5777 11.2582 11.2582 11.2989 11.2989 11.3600 11.3600 k = 0.0762-0.1201-0.2333 ( 3407 PWs) bands (ev): -19.1197 -19.1197 -18.9589 -18.9589 -6.1082 -6.1082 -5.4120 -5.4120 -4.4211 -4.4211 -3.4855 -3.4855 -3.3905 -3.3905 -3.2241 -3.2241 -1.9413 -1.9413 4.8738 4.8738 6.5993 6.5993 7.2636 7.2636 7.3740 7.3740 10.5191 10.5191 11.2174 11.2174 11.2582 11.2582 11.3787 11.3787 k = 0.0826-0.1301-0.2527 ( 3413 PWs) bands (ev): -19.1158 -19.1158 -18.9572 -18.9572 -6.1049 -6.1049 -5.4278 -5.4278 -4.4267 -4.4267 -3.5162 -3.5162 -3.4094 -3.4094 -3.2283 -3.2283 -1.9266 -1.9266 4.8764 4.8764 6.6384 6.6384 7.2767 7.2767 7.3965 7.3965 10.4627 10.4627 11.1517 11.1517 11.2236 11.2236 11.4081 11.4081 k = 0.0889-0.1401-0.2721 ( 3415 PWs) bands (ev): -19.1116 -19.1116 -18.9554 -18.9554 -6.1015 -6.1015 -5.4446 -5.4446 -4.4324 -4.4324 -3.5482 -3.5482 -3.4278 -3.4278 -3.2329 -3.2329 -1.9128 -1.9128 4.8807 4.8807 6.6783 6.6783 7.2903 7.2903 7.4178 7.4178 10.4090 10.4090 11.0752 11.0752 11.1928 11.1928 11.4410 11.4410 k = 0.0953-0.1501-0.2916 ( 3413 PWs) bands (ev): -19.1072 -19.1072 -18.9535 -18.9535 -6.0981 -6.0981 -5.4623 -5.4623 -4.4381 -4.4381 -3.5810 -3.5810 -3.4461 -3.4461 -3.2380 -3.2380 -1.9000 -1.9000 4.8870 4.8870 6.7186 6.7186 7.3042 7.3042 7.4374 7.4374 10.3583 10.3583 10.9948 10.9948 11.1638 11.1638 11.4756 11.4756 k = 0.1016-0.1601-0.3110 ( 3403 PWs) bands (ev): -19.1025 -19.1025 -18.9516 -18.9516 -6.0948 -6.0948 -5.4808 -5.4808 -4.4437 -4.4437 -3.6142 -3.6142 -3.4641 -3.4641 -3.2435 -3.2435 -1.8883 -1.8883 4.8953 4.8953 6.7588 6.7588 7.3183 7.3183 7.4547 7.4547 10.3110 10.3110 10.9135 10.9135 11.1368 11.1368 11.5112 11.5112 k = 0.1080-0.1702-0.3304 ( 3398 PWs) bands (ev): -19.0977 -19.0977 -18.9496 -18.9496 -6.0917 -6.0917 -5.5000 -5.5000 -4.4491 -4.4491 -3.6475 -3.6475 -3.4821 -3.4821 -3.2495 -3.2495 -1.8778 -1.8778 4.9058 4.9058 6.7987 6.7987 7.3322 7.3322 7.4695 7.4695 10.2673 10.2673 10.8331 10.8331 11.1120 11.1120 11.5473 11.5473 k = 0.1143-0.1802-0.3499 ( 3398 PWs) bands (ev): -19.0927 -19.0927 -18.9476 -18.9476 -6.0888 -6.0888 -5.5199 -5.5199 -4.4543 -4.4543 -3.6806 -3.6806 -3.5001 -3.5001 -3.2559 -3.2559 -1.8686 -1.8686 4.9186 4.9186 6.8378 6.8378 7.3459 7.3459 7.4814 7.4814 10.2275 10.2275 10.7548 10.7548 11.0897 11.0897 11.5836 11.5836 k = 0.1207-0.1902-0.3693 ( 3402 PWs) bands (ev): -19.0875 -19.0875 -18.9456 -18.9456 -6.0861 -6.0861 -5.5402 -5.5402 -4.4593 -4.4593 -3.7134 -3.7134 -3.5180 -3.5180 -3.2628 -3.2628 -1.8605 -1.8605 4.9335 4.9335 6.8760 6.8760 7.3590 7.3590 7.4901 7.4901 10.1918 10.1918 10.6794 10.6794 11.0698 11.0698 11.6194 11.6194 k = 0.1270-0.2002-0.3888 ( 3396 PWs) bands (ev): -19.0821 -19.0821 -18.9436 -18.9436 -6.0836 -6.0836 -5.5609 -5.5609 -4.4640 -4.4640 -3.7457 -3.7457 -3.5358 -3.5358 -3.2701 -3.2701 -1.8537 -1.8537 4.9507 4.9507 6.9130 6.9130 7.3713 7.3713 7.4956 7.4956 10.1603 10.1603 10.6074 10.6074 11.0524 11.0524 11.6545 11.6545 k = 0.1334-0.2102-0.4082 ( 3404 PWs) bands (ev): -19.0767 -19.0767 -18.9415 -18.9415 -6.0816 -6.0816 -5.5818 -5.5818 -4.4683 -4.4683 -3.7773 -3.7773 -3.5536 -3.5536 -3.2779 -3.2779 -1.8480 -1.8480 4.9700 4.9700 6.9487 6.9487 7.3823 7.3823 7.4980 7.4980 10.1331 10.1331 10.5394 10.5394 11.0372 11.0372 11.6882 11.6882 k = 0.1397-0.2202-0.4276 ( 3410 PWs) bands (ev): -19.0711 -19.0711 -18.9395 -18.9395 -6.0798 -6.0798 -5.6028 -5.6028 -4.4724 -4.4724 -3.8080 -3.8080 -3.5712 -3.5712 -3.2861 -3.2861 -1.8435 -1.8435 4.9914 4.9914 6.9829 6.9829 7.3916 7.3916 7.4975 7.4975 10.1104 10.1104 10.4755 10.4755 11.0239 11.0239 11.7202 11.7202 k = 0.1461-0.2302-0.4471 ( 3408 PWs) bands (ev): -19.0655 -19.0655 -18.9375 -18.9375 -6.0785 -6.0785 -5.6237 -5.6237 -4.4762 -4.4762 -3.8378 -3.8378 -3.5887 -3.5887 -3.2947 -3.2947 -1.8400 -1.8400 5.0149 5.0149 7.0156 7.0156 7.3985 7.3985 7.4949 7.4949 10.0921 10.0921 10.4159 10.4159 11.0121 11.0121 11.7501 11.7501 k = 0.1524-0.2402-0.4665 ( 3408 PWs) bands (ev): -19.0597 -19.0597 -18.9356 -18.9356 -6.0776 -6.0776 -5.6444 -5.6444 -4.4797 -4.4797 -3.8665 -3.8665 -3.6061 -3.6061 -3.3037 -3.3037 -1.8374 -1.8374 5.0401 5.0401 7.0467 7.0467 7.4019 7.4019 7.4912 7.4912 10.0782 10.0782 10.3607 10.3607 11.0013 11.0013 11.7778 11.7778 k = 0.1588-0.2502-0.4859 ( 3412 PWs) bands (ev): -19.0539 -19.0539 -18.9337 -18.9337 -6.0772 -6.0772 -5.6647 -5.6647 -4.4831 -4.4831 -3.8940 -3.8940 -3.6232 -3.6232 -3.3131 -3.3131 -1.8357 -1.8357 5.0670 5.0670 7.0762 7.0762 7.4006 7.4006 7.4879 7.4879 10.0687 10.0687 10.3100 10.3100 10.9908 10.9908 11.8033 11.8033 k = 0.1651-0.2602-0.5054 ( 3408 PWs) bands (ev): -19.0481 -19.0481 -18.9319 -18.9319 -6.0772 -6.0772 -5.6845 -5.6845 -4.4864 -4.4864 -3.9202 -3.9202 -3.6401 -3.6401 -3.3229 -3.3229 -1.8347 -1.8347 5.0953 5.0953 7.1042 7.1042 7.3936 7.3936 7.4864 7.4864 10.0634 10.0634 10.2637 10.2637 10.9799 10.9799 11.8271 11.8271 k = 0.1715-0.2702-0.5248 ( 3412 PWs) bands (ev): -19.0423 -19.0423 -18.9302 -18.9302 -6.0777 -6.0777 -5.7037 -5.7037 -4.4897 -4.4897 -3.9449 -3.9449 -3.6567 -3.6567 -3.3331 -3.3331 -1.8344 -1.8344 5.1248 5.1248 7.1306 7.1306 7.3810 7.3810 7.4870 7.4870 10.0619 10.0619 10.2221 10.2221 10.9682 10.9682 11.8494 11.8494 k = 0.1778-0.2803-0.5443 ( 3414 PWs) bands (ev): -19.0365 -19.0365 -18.9286 -18.9286 -6.0788 -6.0788 -5.7221 -5.7221 -4.4932 -4.4932 -3.9680 -3.9680 -3.6729 -3.6729 -3.3436 -3.3436 -1.8346 -1.8346 5.1552 5.1552 7.1555 7.1555 7.3638 7.3638 7.4893 7.4893 10.0635 10.0635 10.1857 10.1857 10.9550 10.9550 11.8707 11.8707 k = 0.1842-0.2903-0.5637 ( 3420 PWs) bands (ev): -19.0307 -19.0307 -18.9270 -18.9270 -6.0803 -6.0803 -5.7396 -5.7396 -4.4971 -4.4971 -3.9894 -3.9894 -3.6888 -3.6888 -3.3545 -3.3545 -1.8353 -1.8353 5.1861 5.1861 7.1789 7.1789 7.3436 7.3436 7.4925 7.4925 10.0661 10.0661 10.1562 10.1562 10.9398 10.9398 11.8914 11.8914 k = 0.1905-0.3003-0.5831 ( 3412 PWs) bands (ev): -19.0249 -19.0249 -18.9256 -18.9256 -6.0822 -6.0822 -5.7561 -5.7561 -4.5014 -4.5014 -4.0090 -4.0090 -3.7041 -3.7041 -3.3657 -3.3657 -1.8363 -1.8363 5.2172 5.2172 7.2008 7.2008 7.3215 7.3215 7.4963 7.4963 10.0648 10.0648 10.1383 10.1383 10.9222 10.9222 11.9115 11.9115 k = 0.1969-0.3103-0.6026 ( 3414 PWs) bands (ev): -19.0192 -19.0192 -18.9243 -18.9243 -6.0847 -6.0847 -5.7715 -5.7715 -4.5065 -4.5065 -4.0266 -4.0266 -3.7189 -3.7189 -3.3772 -3.3772 -1.8375 -1.8375 5.2481 5.2481 7.2211 7.2211 7.2989 7.2989 7.5005 7.5005 10.0535 10.0535 10.1375 10.1375 10.9020 10.9020 11.9311 11.9311 k = 0.2032-0.3203-0.6220 ( 3414 PWs) bands (ev): -19.0136 -19.0136 -18.9232 -18.9232 -6.0875 -6.0875 -5.7858 -5.7858 -4.5123 -4.5123 -4.0422 -4.0422 -3.7330 -3.7330 -3.3890 -3.3890 -1.8389 -1.8389 5.2784 5.2784 7.2386 7.2386 7.2778 7.2778 7.5048 7.5048 10.0352 10.0352 10.1507 10.1507 10.8789 10.8789 11.9497 11.9497 k = 0.2096-0.3303-0.6414 ( 3412 PWs) bands (ev): -19.0081 -19.0081 -18.9221 -18.9221 -6.0907 -6.0907 -5.7988 -5.7988 -4.5191 -4.5191 -4.0557 -4.0557 -3.7463 -3.7463 -3.4010 -3.4010 -1.8404 -1.8404 5.3075 5.3075 7.2434 7.2434 7.2693 7.2693 7.5093 7.5093 10.0151 10.0151 10.1720 10.1720 10.8530 10.8530 11.9670 11.9670 k = 0.2160-0.3403-0.6609 ( 3414 PWs) bands (ev): -19.0027 -19.0027 -18.9213 -18.9213 -6.0942 -6.0942 -5.8106 -5.8106 -4.5269 -4.5269 -4.0672 -4.0672 -3.7588 -3.7588 -3.4133 -3.4133 -1.8418 -1.8418 5.3351 5.3351 7.2281 7.2281 7.2813 7.2813 7.5141 7.5141 9.9958 9.9958 10.1987 10.1987 10.8244 10.8244 11.9821 11.9821 k = 0.2223-0.3503-0.6803 ( 3416 PWs) bands (ev): -18.9974 -18.9974 -18.9206 -18.9206 -6.0980 -6.0980 -5.8212 -5.8212 -4.5357 -4.5357 -4.0768 -4.0768 -3.7702 -3.7702 -3.4257 -3.4257 -1.8432 -1.8432 5.3607 5.3607 7.2112 7.2112 7.2964 7.2964 7.5191 7.5191 9.9780 9.9780 10.2296 10.2296 10.7934 10.7934 11.9944 11.9944 k = 0.2287-0.3603-0.6998 ( 3412 PWs) bands (ev): -18.9922 -18.9922 -18.9200 -18.9200 -6.1019 -6.1019 -5.8306 -5.8306 -4.5455 -4.5455 -4.0846 -4.0846 -3.7804 -3.7804 -3.4384 -3.4384 -1.8445 -1.8445 5.3838 5.3838 7.1969 7.1969 7.3111 7.3111 7.5245 7.5245 9.9618 9.9618 10.2640 10.2640 10.7603 10.7603 12.0027 12.0027 k = 0.2350-0.3703-0.7192 ( 3412 PWs) bands (ev): -18.9872 -18.9872 -18.9196 -18.9196 -6.1059 -6.1059 -5.8387 -5.8387 -4.5563 -4.5563 -4.0908 -4.0908 -3.7894 -3.7894 -3.4511 -3.4511 -1.8457 -1.8457 5.4040 5.4040 7.1862 7.1862 7.3248 7.3248 7.5303 7.5303 9.9473 9.9473 10.3013 10.3013 10.7259 10.7259 12.0062 12.0062 k = 0.2414-0.3803-0.7386 ( 3404 PWs) bands (ev): -18.9824 -18.9824 -18.9194 -18.9194 -6.1099 -6.1099 -5.8457 -5.8457 -4.5678 -4.5678 -4.0957 -4.0957 -3.7969 -3.7969 -3.4640 -3.4640 -1.8467 -1.8467 5.4209 5.4209 7.1798 7.1798 7.3376 7.3376 7.5365 7.5365 9.9343 9.9343 10.3406 10.3406 10.6908 10.6908 12.0041 12.0041 k = 0.2477-0.3904-0.7581 ( 3402 PWs) bands (ev): -18.9777 -18.9777 -18.9193 -18.9193 -6.1138 -6.1138 -5.8517 -5.8517 -4.5799 -4.5799 -4.0995 -4.0995 -3.8028 -3.8028 -3.4768 -3.4768 -1.8474 -1.8474 5.4344 5.4344 7.1780 7.1780 7.3494 7.3494 7.5430 7.5430 9.9227 9.9227 10.3809 10.3809 10.6564 10.6564 11.9957 11.9957 k = 0.2541-0.4004-0.7775 ( 3408 PWs) bands (ev): -18.9732 -18.9732 -18.9194 -18.9194 -6.1176 -6.1176 -5.8567 -5.8567 -4.5923 -4.5923 -4.1026 -4.1026 -3.8070 -3.8070 -3.4897 -3.4897 -1.8480 -1.8480 5.4441 5.4441 7.1812 7.1812 7.3601 7.3601 7.5500 7.5500 9.9124 9.9124 10.4194 10.4194 10.6255 10.6255 11.9806 11.9806 k = 0.2604-0.4104-0.7969 ( 3404 PWs) bands (ev): -18.9689 -18.9689 -18.9197 -18.9197 -6.1212 -6.1212 -5.8607 -5.8607 -4.6050 -4.6050 -4.1051 -4.1051 -3.8095 -3.8095 -3.5025 -3.5025 -1.8485 -1.8485 5.4502 5.4502 7.1893 7.1893 7.3697 7.3697 7.5573 7.5573 9.9030 9.9030 10.4493 10.4493 10.6051 10.6051 11.9590 11.9590 k = 0.2668-0.4204-0.8164 ( 3400 PWs) bands (ev): -18.9647 -18.9647 -18.9202 -18.9202 -6.1245 -6.1245 -5.8640 -5.8640 -4.6175 -4.6175 -4.1074 -4.1074 -3.8101 -3.8101 -3.5152 -3.5152 -1.8487 -1.8487 5.4526 5.4526 7.2022 7.2022 7.3783 7.3783 7.5647 7.5647 9.8944 9.8944 10.4577 10.4577 10.6082 10.6082 11.9311 11.9311 k = 0.2731-0.4304-0.8358 ( 3400 PWs) bands (ev): -18.9608 -18.9608 -18.9208 -18.9208 -6.1275 -6.1275 -5.8666 -5.8666 -4.6298 -4.6298 -4.1095 -4.1095 -3.8089 -3.8089 -3.5276 -3.5276 -1.8488 -1.8488 5.4517 5.4517 7.2197 7.2197 7.3858 7.3858 7.5723 7.5723 9.8863 9.8863 10.4416 10.4416 10.6380 10.6380 11.8976 11.8976 k = 0.2795-0.4404-0.8553 ( 3398 PWs) bands (ev): -18.9571 -18.9571 -18.9216 -18.9216 -6.1303 -6.1303 -5.8686 -5.8686 -4.6415 -4.6415 -4.1117 -4.1117 -3.8061 -3.8061 -3.5398 -3.5398 -1.8488 -1.8488 5.4477 5.4477 7.2412 7.2412 7.3924 7.3924 7.5799 7.5799 9.8783 9.8783 10.4131 10.4131 10.6823 10.6823 11.8594 11.8594 k = 0.2858-0.4504-0.8747 ( 3394 PWs) bands (ev): -18.9536 -18.9536 -18.9225 -18.9225 -6.1327 -6.1327 -5.8701 -5.8701 -4.6525 -4.6525 -4.1139 -4.1139 -3.8017 -3.8017 -3.5515 -3.5515 -1.8487 -1.8487 5.4410 5.4410 7.2659 7.2659 7.3980 7.3980 7.5873 7.5873 9.8702 9.8702 10.3806 10.3806 10.7329 10.7329 11.8176 11.8176 k = 0.2922-0.4604-0.8941 ( 3406 PWs) bands (ev): -18.9502 -18.9502 -18.9236 -18.9236 -6.1348 -6.1348 -5.8712 -5.8712 -4.6625 -4.6625 -4.1162 -4.1162 -3.7959 -3.7959 -3.5627 -3.5627 -1.8486 -1.8486 5.4320 5.4320 7.2927 7.2927 7.4031 7.4031 7.5945 7.5945 9.8616 9.8616 10.3472 10.3472 10.7865 10.7865 11.7732 11.7732 k = 0.2985-0.4704-0.9136 ( 3410 PWs) bands (ev): -18.9471 -18.9471 -18.9248 -18.9248 -6.1366 -6.1366 -5.8719 -5.8719 -4.6714 -4.6714 -4.1185 -4.1185 -3.7890 -3.7890 -3.5732 -3.5732 -1.8486 -1.8486 5.4213 5.4213 7.3199 7.3199 7.4086 7.4086 7.6012 7.6012 9.8520 9.8520 10.3145 10.3145 10.8415 10.8415 11.7277 11.7277 k = 0.3049-0.4804-0.9330 ( 3412 PWs) bands (ev): -18.9442 -18.9442 -18.9262 -18.9262 -6.1382 -6.1382 -5.8725 -5.8725 -4.6790 -4.6790 -4.1208 -4.1208 -3.7813 -3.7813 -3.5828 -3.5828 -1.8488 -1.8488 5.4093 5.4093 7.3441 7.3441 7.4171 7.4171 7.6073 7.6073 9.8411 9.8411 10.2834 10.2834 10.8970 10.8970 11.6822 11.6822 k = 0.3112-0.4904-0.9524 ( 3420 PWs) bands (ev): -18.9416 -18.9416 -18.9277 -18.9277 -6.1395 -6.1395 -5.8729 -5.8729 -4.6852 -4.6852 -4.1230 -4.1230 -3.7733 -3.7733 -3.5912 -3.5912 -1.8491 -1.8491 5.3965 5.3965 7.3599 7.3599 7.4327 7.4327 7.6129 7.6129 9.8284 9.8284 10.2543 10.2543 10.9523 10.9523 11.6380 11.6380 k = 0.3176-0.5005-0.9719 ( 3412 PWs) bands (ev): -18.9391 -18.9391 -18.9293 -18.9293 -6.1407 -6.1407 -5.8733 -5.8733 -4.6898 -4.6898 -4.1251 -4.1251 -3.7652 -3.7652 -3.5980 -3.5980 -1.8497 -1.8497 5.3834 5.3834 7.3652 7.3652 7.4567 7.4567 7.6179 7.6179 9.8134 9.8134 10.2278 10.2278 11.0069 11.0069 11.5964 11.5964 k = 0.3239-0.5105-0.9913 ( 3414 PWs) bands (ev): -18.9368 -18.9368 -18.9310 -18.9310 -6.1418 -6.1418 -5.8738 -5.8738 -4.6928 -4.6928 -4.1270 -4.1270 -3.7577 -3.7577 -3.6029 -3.6029 -1.8506 -1.8506 5.3702 5.3702 7.3626 7.3626 7.4851 7.4851 7.6223 7.6223 9.7959 9.7959 10.2041 10.2041 11.0602 11.0602 11.5584 11.5584 k = 0.3303-0.5205-1.0108 ( 3410 PWs) bands (ev): -18.9347 -18.9347 -18.9328 -18.9328 -6.1428 -6.1428 -5.8743 -5.8743 -4.6939 -4.6939 -4.1286 -4.1286 -3.7512 -3.7512 -3.6053 -3.6053 -1.8520 -1.8520 5.3576 5.3576 7.3550 7.3550 7.5142 7.5142 7.6266 7.6266 9.7753 9.7753 10.1836 10.1836 11.1117 11.1117 11.5252 11.5252 k = 0.3366-0.5305-1.0302 ( 3414 PWs) bands (ev): -18.9347 -18.9347 -18.9328 -18.9328 -6.1438 -6.1438 -5.8749 -5.8749 -4.6933 -4.6933 -4.1301 -4.1301 -3.7463 -3.7463 -3.6050 -3.6050 -1.8539 -1.8539 5.3456 5.3456 7.3432 7.3432 7.5413 7.5413 7.6311 7.6311 9.7513 9.7513 10.1666 10.1666 11.1611 11.1611 11.4978 11.4978 k = 0.3430-0.5405-1.0496 ( 3412 PWs) bands (ev): -18.9367 -18.9367 -18.9311 -18.9311 -6.1449 -6.1449 -5.8757 -5.8757 -4.6908 -4.6908 -4.1312 -4.1312 -3.7431 -3.7431 -3.6016 -3.6016 -1.8564 -1.8564 5.3347 5.3347 7.3277 7.3277 7.5642 7.5642 7.6370 7.6370 9.7239 9.7239 10.1531 10.1531 11.2080 11.2080 11.4770 11.4770 k = 0.6570-0.3952-0.9610 ( 3412 PWs) bands (ev): -18.9367 -18.9367 -18.9311 -18.9311 -6.1449 -6.1449 -5.8757 -5.8757 -4.6908 -4.6908 -4.1312 -4.1312 -3.7431 -3.7431 -3.6016 -3.6016 -1.8564 -1.8564 5.3347 5.3347 7.3277 7.3277 7.5642 7.5642 7.6370 7.6370 9.7239 9.7239 10.1531 10.1531 11.2080 11.2080 11.4770 11.4770 k = 0.6507-0.3736-0.9610 ( 3408 PWs) bands (ev): -18.9387 -18.9387 -18.9295 -18.9295 -6.1461 -6.1461 -5.8767 -5.8767 -4.6866 -4.6866 -4.1322 -4.1322 -3.7417 -3.7417 -3.5953 -3.5953 -1.8595 -1.8595 5.3252 5.3252 7.3089 7.3089 7.5805 7.5805 7.6456 7.6456 9.6933 9.6933 10.1434 10.1434 11.2517 11.2517 11.4637 11.4637 k = 0.6445-0.3520-0.9610 ( 3408 PWs) bands (ev): -18.9408 -18.9408 -18.9282 -18.9282 -6.1474 -6.1474 -5.8779 -5.8779 -4.6806 -4.6806 -4.1328 -4.1328 -3.7417 -3.7417 -3.5865 -3.5865 -1.8634 -1.8634 5.3171 5.3171 7.2867 7.2867 7.5899 7.5899 7.6570 7.6570 9.6593 9.6593 10.1374 10.1374 11.2925 11.2925 11.4582 11.4582 k = 0.6382-0.3304-0.9610 ( 3410 PWs) bands (ev): -18.9429 -18.9429 -18.9269 -18.9269 -6.1488 -6.1488 -5.8793 -5.8793 -4.6729 -4.6729 -4.1333 -4.1333 -3.7427 -3.7427 -3.5755 -3.5755 -1.8679 -1.8679 5.3106 5.3106 7.2612 7.2612 7.5938 7.5938 7.6694 7.6694 9.6222 9.6222 10.1349 10.1349 11.3303 11.3303 11.4609 11.4609 k = 0.6319-0.3088-0.9610 ( 3410 PWs) bands (ev): -18.9450 -18.9450 -18.9259 -18.9259 -6.1505 -6.1505 -5.8809 -5.8809 -4.6637 -4.6637 -4.1336 -4.1336 -3.7442 -3.7442 -3.5628 -3.5628 -1.8733 -1.8733 5.3059 5.3059 7.2326 7.2326 7.5942 7.5942 7.6804 7.6804 9.5823 9.5823 10.1360 10.1360 11.3653 11.3653 11.4723 11.4723 k = 0.6256-0.2871-0.9610 ( 3406 PWs) bands (ev): -18.9472 -18.9472 -18.9249 -18.9249 -6.1524 -6.1524 -5.8827 -5.8827 -4.6530 -4.6530 -4.1337 -4.1337 -3.7459 -3.7459 -3.5490 -3.5490 -1.8794 -1.8794 5.3029 5.3029 7.2009 7.2009 7.5924 7.5924 7.6886 7.6886 9.5401 9.5401 10.1403 10.1403 11.3978 11.3978 11.4921 11.4921 k = 0.6193-0.2655-0.9610 ( 3406 PWs) bands (ev): -18.9493 -18.9493 -18.9241 -18.9241 -6.1545 -6.1545 -5.8847 -5.8847 -4.6411 -4.6411 -4.1337 -4.1337 -3.7473 -3.7473 -3.5343 -3.5343 -1.8864 -1.8864 5.3018 5.3018 7.1666 7.1666 7.5893 7.5893 7.6932 7.6932 9.4960 9.4960 10.1475 10.1475 11.4286 11.4286 11.5198 11.5198 k = 0.6131-0.2439-0.9610 ( 3414 PWs) bands (ev): -18.9514 -18.9514 -18.9234 -18.9234 -6.1569 -6.1569 -5.8868 -5.8868 -4.6280 -4.6280 -4.1338 -4.1338 -3.7483 -3.7483 -3.5190 -3.5190 -1.8942 -1.8942 5.3026 5.3026 7.1299 7.1299 7.5850 7.5850 7.6939 7.6939 9.4506 9.4506 10.1575 10.1575 11.4588 11.4588 11.5547 11.5547 k = 0.6068-0.2223-0.9610 ( 3422 PWs) bands (ev): -18.9535 -18.9535 -18.9229 -18.9229 -6.1594 -6.1594 -5.8890 -5.8890 -4.6140 -4.6140 -4.1338 -4.1338 -3.7486 -3.7486 -3.5033 -3.5033 -1.9028 -1.9028 5.3052 5.3052 7.0913 7.0913 7.5800 7.5800 7.6906 7.6906 9.4044 9.4044 10.1697 10.1697 11.4889 11.4889 11.5963 11.5963 k = 0.6005-0.2007-0.9610 ( 3414 PWs) bands (ev): -18.9556 -18.9556 -18.9224 -18.9224 -6.1622 -6.1622 -5.8913 -5.8913 -4.5994 -4.5994 -4.1338 -4.1338 -3.7481 -3.7481 -3.4875 -3.4875 -1.9121 -1.9121 5.3096 5.3096 7.0513 7.0513 7.5743 7.5743 7.6836 7.6836 9.3580 9.3580 10.1839 10.1839 11.5191 11.5191 11.6443 11.6443 k = 0.5942-0.1790-0.9610 ( 3414 PWs) bands (ev): -18.9576 -18.9576 -18.9220 -18.9220 -6.1651 -6.1651 -5.8936 -5.8936 -4.5842 -4.5842 -4.1340 -4.1340 -3.7468 -3.7468 -3.4718 -3.4718 -1.9221 -1.9221 5.3156 5.3156 7.0103 7.0103 7.5679 7.5679 7.6733 7.6733 9.3118 9.3118 10.1995 10.1995 11.5496 11.5496 11.6986 11.6986 k = 0.5879-0.1574-0.9610 ( 3416 PWs) bands (ev): -18.9595 -18.9595 -18.9217 -18.9217 -6.1681 -6.1681 -5.8959 -5.8959 -4.5689 -4.5689 -4.1342 -4.1342 -3.7446 -3.7446 -3.4562 -3.4562 -1.9326 -1.9326 5.3232 5.3232 6.9688 6.9688 7.5609 7.5609 7.6602 7.6602 9.2663 9.2663 10.2163 10.2163 11.5802 11.5802 11.7590 11.7590 k = 0.5816-0.1358-0.9610 ( 3408 PWs) bands (ev): -18.9613 -18.9613 -18.9214 -18.9214 -6.1712 -6.1712 -5.8981 -5.8981 -4.5535 -4.5535 -4.1345 -4.1345 -3.7416 -3.7416 -3.4410 -3.4410 -1.9436 -1.9436 5.3321 5.3321 6.9274 6.9274 7.5530 7.5530 7.6452 7.6452 9.2220 9.2220 10.2337 10.2337 11.6110 11.6110 11.8249 11.8249 k = 0.5754-0.1142-0.9610 ( 3412 PWs) bands (ev): -18.9631 -18.9631 -18.9212 -18.9212 -6.1743 -6.1743 -5.9003 -5.9003 -4.5383 -4.5383 -4.1350 -4.1350 -3.7377 -3.7377 -3.4263 -3.4263 -1.9549 -1.9549 5.3422 5.3422 6.8866 6.8866 7.5440 7.5440 7.6290 7.6290 9.1792 9.1792 10.2514 10.2514 11.6419 11.6419 11.8958 11.8958 k = 0.5691-0.0926-0.9610 ( 3416 PWs) bands (ev): -18.9648 -18.9648 -18.9211 -18.9211 -6.1774 -6.1774 -5.9025 -5.9025 -4.5236 -4.5236 -4.1356 -4.1356 -3.7331 -3.7331 -3.4122 -3.4122 -1.9664 -1.9664 5.3532 5.3532 6.8468 6.8468 7.5334 7.5334 7.6128 7.6128 9.1383 9.1383 10.2690 10.2690 11.6727 11.6727 11.9709 11.9709 k = 0.5628-0.0709-0.9610 ( 3418 PWs) bands (ev): -18.9663 -18.9663 -18.9210 -18.9210 -6.1805 -6.1805 -5.9045 -5.9045 -4.5095 -4.5095 -4.1362 -4.1362 -3.7279 -3.7279 -3.3988 -3.3988 -1.9779 -1.9779 5.3648 5.3648 6.8088 6.8088 7.5210 7.5210 7.5977 7.5977 9.0997 9.0997 10.2862 10.2862 11.7033 11.7033 12.0495 12.0495 k = 0.5565-0.0493-0.9610 ( 3416 PWs) bands (ev): -18.9677 -18.9677 -18.9209 -18.9209 -6.1834 -6.1834 -5.9064 -5.9064 -4.4962 -4.4962 -4.1370 -4.1370 -3.7223 -3.7223 -3.3864 -3.3864 -1.9891 -1.9891 5.3768 5.3768 6.7727 6.7727 7.5065 7.5065 7.5846 7.5846 9.0638 9.0638 10.3026 10.3026 11.7332 11.7332 12.1305 12.1305 k = 0.5502-0.0277-0.9610 ( 3422 PWs) bands (ev): -18.9691 -18.9691 -18.9209 -18.9209 -6.1862 -6.1862 -5.9081 -5.9081 -4.4839 -4.4839 -4.1377 -4.1377 -3.7163 -3.7163 -3.3749 -3.3749 -2.0000 -2.0000 5.3888 5.3888 6.7392 6.7392 7.4902 7.4902 7.5738 7.5738 9.0307 9.0307 10.3179 10.3179 11.7622 11.7622 12.2129 12.2129 k = 0.5440-0.0061-0.9610 ( 3418 PWs) bands (ev): -18.9702 -18.9702 -18.9209 -18.9209 -6.1888 -6.1888 -5.9096 -5.9096 -4.4728 -4.4728 -4.1385 -4.1385 -3.7104 -3.7104 -3.3645 -3.3645 -2.0103 -2.0103 5.4005 5.4005 6.7087 6.7087 7.4731 7.4731 7.5653 7.5653 9.0008 9.0008 10.3320 10.3320 11.7896 11.7896 12.2951 12.2951 k = 0.5377 0.0155-0.9610 ( 3416 PWs) bands (ev): -18.9713 -18.9713 -18.9209 -18.9209 -6.1911 -6.1911 -5.9110 -5.9110 -4.4629 -4.4629 -4.1393 -4.1393 -3.7046 -3.7046 -3.3553 -3.3553 -2.0197 -2.0197 5.4115 5.4115 6.6814 6.6814 7.4561 7.4561 7.5585 7.5585 8.9744 8.9744 10.3446 10.3446 11.8150 11.8150 12.3754 12.3754 k = 0.5314 0.0372-0.9610 ( 3426 PWs) bands (ev): -18.9721 -18.9721 -18.9209 -18.9209 -6.1932 -6.1932 -5.9122 -5.9122 -4.4544 -4.4544 -4.1400 -4.1400 -3.6992 -3.6992 -3.3474 -3.3474 -2.0281 -2.0281 5.4215 5.4215 6.6578 6.6578 7.4402 7.4402 7.5531 7.5531 8.9516 8.9516 10.3555 10.3555 11.8378 11.8378 12.4518 12.4518 k = 0.5251 0.0588-0.9610 ( 3420 PWs) bands (ev): -18.9729 -18.9729 -18.9209 -18.9209 -6.1949 -6.1949 -5.9132 -5.9132 -4.4473 -4.4473 -4.1407 -4.1407 -3.6944 -3.6944 -3.3408 -3.3408 -2.0352 -2.0352 5.4303 5.4303 6.6381 6.6381 7.4261 7.4261 7.5490 7.5490 8.9327 8.9327 10.3647 10.3647 11.8573 11.8573 12.5217 12.5217 k = 0.5188 0.0804-0.9610 ( 3420 PWs) bands (ev): -18.9734 -18.9734 -18.9209 -18.9209 -6.1962 -6.1962 -5.9140 -5.9140 -4.4417 -4.4417 -4.1412 -4.1412 -3.6905 -3.6905 -3.3356 -3.3356 -2.0410 -2.0410 5.4374 5.4374 6.6225 6.6225 7.4146 7.4146 7.5459 7.5459 8.9178 8.9178 10.3719 10.3719 11.8732 11.8732 12.5817 12.5817 k = 0.5126 0.1020-0.9610 ( 3424 PWs) bands (ev): -18.9738 -18.9738 -18.9210 -18.9210 -6.1972 -6.1972 -5.9145 -5.9145 -4.4377 -4.4377 -4.1416 -4.1416 -3.6875 -3.6875 -3.3318 -3.3318 -2.0452 -2.0452 5.4427 5.4427 6.6112 6.6112 7.4060 7.4060 7.5437 7.5437 8.9071 8.9071 10.3771 10.3771 11.8849 11.8849 12.6285 12.6285 k = 0.5063 0.1236-0.9610 ( 3424 PWs) bands (ev): -18.9741 -18.9741 -18.9210 -18.9210 -6.1978 -6.1978 -5.9149 -5.9149 -4.4353 -4.4353 -4.1418 -4.1418 -3.6857 -3.6857 -3.3296 -3.3296 -2.0478 -2.0478 5.4459 5.4459 6.6044 6.6044 7.4007 7.4007 7.5425 7.5425 8.9006 8.9006 10.3802 10.3802 11.8920 11.8920 12.6584 12.6584 k = 0.5000 0.1453-0.9610 ( 3430 PWs) bands (ev): -18.9742 -18.9742 -18.9210 -18.9210 -6.1980 -6.1980 -5.9150 -5.9150 -4.4345 -4.4345 -4.1419 -4.1419 -3.6851 -3.6851 -3.3288 -3.3288 -2.0487 -2.0487 5.4470 5.4470 6.6021 6.6021 7.3989 7.3989 7.5420 7.5420 8.8984 8.8984 10.3812 10.3812 11.8945 11.8945 12.6687 12.6687 k = 0.5000 0.1453-0.9610 ( 3430 PWs) bands (ev): -18.9742 -18.9742 -18.9210 -18.9210 -6.1980 -6.1980 -5.9150 -5.9150 -4.4345 -4.4345 -4.1419 -4.1419 -3.6851 -3.6851 -3.3288 -3.3288 -2.0487 -2.0487 5.4470 5.4470 6.6021 6.6021 7.3989 7.3989 7.5420 7.5420 8.8984 8.8984 10.3812 10.3812 11.8945 11.8945 12.6687 12.6687 k = 0.5174 0.1503-0.9512 ( 3429 PWs) bands (ev): -18.9742 -18.9742 -18.9210 -18.9210 -6.1979 -6.1979 -5.9148 -5.9148 -4.4347 -4.4347 -4.1417 -4.1417 -3.6851 -3.6851 -3.3293 -3.3293 -2.0484 -2.0484 5.4462 5.4462 6.6034 6.6034 7.3992 7.3992 7.5435 7.5435 8.8996 8.8996 10.3796 10.3796 11.8926 11.8926 12.6691 12.6691 k = 0.5349 0.1554-0.9414 ( 3429 PWs) bands (ev): -18.9741 -18.9741 -18.9212 -18.9212 -6.1976 -6.1976 -5.9143 -5.9143 -4.4355 -4.4355 -4.1410 -4.1410 -3.6850 -3.6850 -3.3306 -3.3306 -2.0476 -2.0476 5.4436 5.4436 6.6071 6.6071 7.4002 7.4002 7.5478 7.5478 8.9032 8.9032 10.3747 10.3747 11.8870 11.8870 12.6706 12.6706 k = 0.5523 0.1605-0.9315 ( 3423 PWs) bands (ev): -18.9740 -18.9740 -18.9214 -18.9214 -6.1970 -6.1970 -5.9134 -5.9134 -4.4368 -4.4368 -4.1399 -4.1399 -3.6850 -3.6850 -3.3328 -3.3328 -2.0462 -2.0462 5.4395 5.4395 6.6134 6.6134 7.4018 7.4018 7.5549 7.5549 8.9092 8.9092 10.3665 10.3665 11.8777 11.8777 12.6729 12.6729 k = 0.5698 0.1655-0.9217 ( 3419 PWs) bands (ev): -18.9738 -18.9738 -18.9217 -18.9217 -6.1962 -6.1962 -5.9122 -5.9122 -4.4385 -4.4385 -4.1384 -4.1384 -3.6849 -3.6849 -3.3359 -3.3359 -2.0444 -2.0444 5.4339 5.4339 6.6221 6.6221 7.4040 7.4040 7.5646 7.5646 8.9175 8.9175 10.3553 10.3553 11.8651 11.8651 12.6762 12.6762 k = 0.5872 0.1706-0.9118 ( 3423 PWs) bands (ev): -18.9736 -18.9736 -18.9221 -18.9221 -6.1951 -6.1951 -5.9107 -5.9107 -4.4407 -4.4407 -4.1366 -4.1366 -3.6847 -3.6847 -3.3397 -3.3397 -2.0420 -2.0420 5.4269 5.4269 6.6330 6.6330 7.4068 7.4068 7.5767 7.5767 8.9281 8.9281 10.3413 10.3413 11.8493 11.8493 12.6804 12.6804 k = 0.6047 0.1757-0.9020 ( 3423 PWs) bands (ev): -18.9734 -18.9734 -18.9226 -18.9226 -6.1939 -6.1939 -5.9089 -5.9089 -4.4433 -4.4433 -4.1343 -4.1343 -3.6845 -3.6845 -3.3443 -3.3443 -2.0391 -2.0391 5.4187 5.4187 6.6461 6.6461 7.4100 7.4100 7.5910 7.5910 8.9408 8.9408 10.3247 10.3247 11.8306 11.8306 12.6854 12.6854 k = 0.6221 0.1807-0.8921 ( 3425 PWs) bands (ev): -18.9732 -18.9732 -18.9231 -18.9231 -6.1924 -6.1924 -5.9068 -5.9068 -4.4462 -4.4462 -4.1318 -4.1318 -3.6842 -3.6842 -3.3497 -3.3497 -2.0358 -2.0358 5.4095 5.4095 6.6613 6.6613 7.4136 7.4136 7.6072 7.6072 8.9556 8.9556 10.3059 10.3059 11.8093 11.8093 12.6912 12.6912 k = 0.6396 0.1858-0.8823 ( 3425 PWs) bands (ev): -18.9730 -18.9730 -18.9237 -18.9237 -6.1908 -6.1908 -5.9045 -5.9045 -4.4495 -4.4495 -4.1290 -4.1290 -3.6839 -3.6839 -3.3556 -3.3556 -2.0321 -2.0321 5.3996 5.3996 6.6782 6.6782 7.4175 7.4175 7.6249 7.6249 8.9723 8.9723 10.2852 10.2852 11.7857 11.7857 12.6976 12.6976 k = 0.6570 0.1909-0.8725 ( 3424 PWs) bands (ev): -18.9727 -18.9727 -18.9244 -18.9244 -6.1889 -6.1889 -5.9019 -5.9019 -4.4530 -4.4530 -4.1259 -4.1259 -3.6834 -3.6834 -3.3621 -3.3621 -2.0281 -2.0281 5.3891 5.3891 6.6968 6.6968 7.4218 7.4218 7.6437 7.6437 8.9907 8.9907 10.2633 10.2633 11.7600 11.7600 12.7045 12.7045 k = 0.6570 0.1909-0.8725 ( 3424 PWs) bands (ev): -18.9727 -18.9727 -18.9244 -18.9244 -6.1889 -6.1889 -5.9019 -5.9019 -4.4530 -4.4530 -4.1259 -4.1259 -3.6834 -3.6834 -3.3621 -3.3621 -2.0281 -2.0281 5.3891 5.3891 6.6968 6.6968 7.4218 7.4218 7.6437 7.6437 8.9907 8.9907 10.2633 10.2633 11.7600 11.7600 12.7045 12.7045 k = 0.6534 0.1898-0.8501 ( 3426 PWs) bands (ev): -18.9737 -18.9737 -18.9251 -18.9251 -6.1867 -6.1867 -5.8979 -5.8979 -4.4542 -4.4542 -4.1211 -4.1211 -3.6788 -3.6788 -3.3640 -3.3640 -2.0257 -2.0257 5.3813 5.3813 6.6999 6.6999 7.4212 7.4212 7.6557 7.6557 8.9954 8.9954 10.2385 10.2385 11.7643 11.7643 12.7198 12.7198 k = 0.6497 0.1887-0.8278 ( 3422 PWs) bands (ev): -18.9751 -18.9751 -18.9259 -18.9259 -6.1835 -6.1835 -5.8930 -5.8930 -4.4554 -4.4554 -4.1152 -4.1152 -3.6739 -3.6739 -3.3657 -3.3657 -2.0222 -2.0222 5.3713 5.3713 6.7064 6.7064 7.4205 7.4205 7.6669 7.6669 9.0026 9.0026 10.2142 10.2142 11.7661 11.7661 12.7314 12.7314 k = 0.6461 0.1877-0.8054 ( 3416 PWs) bands (ev): -18.9769 -18.9769 -18.9267 -18.9267 -6.1793 -6.1793 -5.8872 -5.8872 -4.4567 -4.4567 -4.1081 -4.1081 -3.6688 -3.6688 -3.3670 -3.3670 -2.0176 -2.0176 5.3594 5.3594 6.7159 6.7159 7.4196 7.4196 7.6766 7.6766 9.0123 9.0123 10.1911 10.1911 11.7655 11.7655 12.7390 12.7390 k = 0.6424 0.1866-0.7831 ( 3414 PWs) bands (ev): -18.9792 -18.9792 -18.9276 -18.9276 -6.1742 -6.1742 -5.8805 -5.8805 -4.4579 -4.4579 -4.0999 -4.0999 -3.6635 -3.6635 -3.3681 -3.3681 -2.0119 -2.0119 5.3460 5.3460 6.7278 6.7278 7.4186 7.4186 7.6845 7.6845 9.0243 9.0243 10.1698 10.1698 11.7626 11.7626 12.7426 12.7426 k = 0.6388 0.1856-0.7607 ( 3408 PWs) bands (ev): -18.9819 -18.9819 -18.9285 -18.9285 -6.1682 -6.1682 -5.8728 -5.8728 -4.4590 -4.4590 -4.0907 -4.0907 -3.6580 -3.6580 -3.3689 -3.3689 -2.0051 -2.0051 5.3315 5.3315 6.7418 6.7418 7.4174 7.4174 7.6900 7.6900 9.0388 9.0388 10.1509 10.1509 11.7572 11.7572 12.7421 12.7421 k = 0.6351 0.1845-0.7384 ( 3412 PWs) bands (ev): -18.9849 -18.9849 -18.9296 -18.9296 -6.1615 -6.1615 -5.8643 -5.8643 -4.4600 -4.4600 -4.0804 -4.0804 -3.6523 -3.6523 -3.3694 -3.3694 -1.9976 -1.9976 5.3163 5.3163 6.7574 6.7574 7.4161 7.4161 7.6927 7.6927 9.0555 9.0555 10.1349 10.1349 11.7494 11.7494 12.7375 12.7375 k = 0.6315 0.1834-0.7160 ( 3407 PWs) bands (ev): -18.9883 -18.9883 -18.9308 -18.9308 -6.1541 -6.1541 -5.8549 -5.8549 -4.4608 -4.4608 -4.0691 -4.0691 -3.6462 -3.6462 -3.3696 -3.3696 -1.9892 -1.9892 5.3007 5.3007 6.7743 6.7743 7.4144 7.4144 7.6922 7.6922 9.0744 9.0744 10.1226 10.1226 11.7391 11.7391 12.7289 12.7289 k = 0.6278 0.1824-0.6937 ( 3409 PWs) bands (ev): -18.9920 -18.9920 -18.9320 -18.9320 -6.1462 -6.1462 -5.8446 -5.8446 -4.4614 -4.4614 -4.0568 -4.0568 -3.6398 -3.6398 -3.3696 -3.3696 -1.9801 -1.9801 5.2849 5.2849 6.7922 6.7922 7.4125 7.4125 7.6881 7.6881 9.0955 9.0955 10.1144 10.1144 11.7260 11.7260 12.7164 12.7164 k = 0.6242 0.1813-0.6713 ( 3405 PWs) bands (ev): -18.9959 -18.9959 -18.9334 -18.9334 -6.1378 -6.1378 -5.8335 -5.8335 -4.4617 -4.4617 -4.0436 -4.0436 -3.6330 -3.6330 -3.3693 -3.3693 -1.9705 -1.9705 5.2692 5.2692 6.8106 6.8106 7.4103 7.4103 7.6802 7.6802 9.1185 9.1185 10.1108 10.1108 11.7100 11.7100 12.7004 12.7004 k = 0.6205 0.1803-0.6490 ( 3403 PWs) bands (ev): -19.0001 -19.0001 -18.9349 -18.9349 -6.1290 -6.1290 -5.8215 -5.8215 -4.4618 -4.4618 -4.0294 -4.0294 -3.6257 -3.6257 -3.3688 -3.3688 -1.9605 -1.9605 5.2538 5.2538 6.8293 6.8293 7.4077 7.4077 7.6684 7.6684 9.1435 9.1435 10.1119 10.1119 11.6908 11.6908 12.6812 12.6812 k = 0.6169 0.1792-0.6266 ( 3398 PWs) bands (ev): -19.0045 -19.0045 -18.9365 -18.9365 -6.1201 -6.1201 -5.8088 -5.8088 -4.4615 -4.4615 -4.0143 -4.0143 -3.6180 -3.6180 -3.3681 -3.3681 -1.9503 -1.9503 5.2387 5.2387 6.8481 6.8481 7.4047 7.4047 7.6525 7.6525 9.1704 9.1704 10.1181 10.1181 11.6682 11.6682 12.6593 12.6593 k = 0.6132 0.1781-0.6043 ( 3394 PWs) bands (ev): -19.0091 -19.0091 -18.9383 -18.9383 -6.1110 -6.1110 -5.7952 -5.7952 -4.4609 -4.4609 -3.9982 -3.9982 -3.6097 -3.6097 -3.3672 -3.3672 -1.9398 -1.9398 5.2241 5.2241 6.8667 6.8667 7.4013 7.4013 7.6328 7.6328 9.1990 9.1990 10.1294 10.1294 11.6420 11.6420 12.6352 12.6352 k = 0.6095 0.1771-0.5819 ( 3389 PWs) bands (ev): -19.0138 -19.0138 -18.9401 -18.9401 -6.1019 -6.1019 -5.7809 -5.7809 -4.4598 -4.4598 -3.9814 -3.9814 -3.6009 -3.6009 -3.3661 -3.3661 -1.9294 -1.9294 5.2099 5.2099 6.8848 6.8848 7.3972 7.3972 7.6095 7.6095 9.2295 9.2295 10.1454 10.1454 11.6120 11.6120 12.6095 12.6095 k = 0.6059 0.1760-0.5596 ( 3398 PWs) bands (ev): -19.0186 -19.0186 -18.9421 -18.9421 -6.0930 -6.0930 -5.7660 -5.7660 -4.4584 -4.4584 -3.9637 -3.9637 -3.5914 -3.5914 -3.3648 -3.3648 -1.9192 -1.9192 5.1963 5.1963 6.9023 6.9023 7.3925 7.3925 7.5830 7.5830 9.2619 9.2619 10.1659 10.1659 11.5783 11.5783 12.5827 12.5827 k = 0.6022 0.1750-0.5372 ( 3398 PWs) bands (ev): -19.0236 -19.0236 -18.9442 -18.9442 -6.0842 -6.0842 -5.7505 -5.7505 -4.4565 -4.4565 -3.9452 -3.9452 -3.5813 -3.5813 -3.3632 -3.3632 -1.9091 -1.9091 5.1831 5.1831 6.9190 6.9190 7.3871 7.3871 7.5538 7.5538 9.2961 9.2961 10.1904 10.1904 11.5409 11.5409 12.5553 12.5553 k = 0.5986 0.1739-0.5149 ( 3404 PWs) bands (ev): -19.0286 -19.0286 -18.9464 -18.9464 -6.0756 -6.0756 -5.7344 -5.7344 -4.4542 -4.4542 -3.9259 -3.9259 -3.5706 -3.5706 -3.3616 -3.3616 -1.8995 -1.8995 5.1703 5.1703 6.9347 6.9347 7.3807 7.3807 7.5226 7.5226 9.3323 9.3323 10.2182 10.2182 11.5004 11.5004 12.5280 12.5280 k = 0.5949 0.1728-0.4925 ( 3402 PWs) bands (ev): -19.0337 -19.0337 -18.9486 -18.9486 -6.0674 -6.0674 -5.7179 -5.7179 -4.4514 -4.4514 -3.9059 -3.9059 -3.5592 -3.5592 -3.3597 -3.3597 -1.8904 -1.8904 5.1579 5.1579 6.9493 6.9493 7.3730 7.3730 7.4904 7.4904 9.3705 9.3705 10.2482 10.2482 11.4573 11.4573 12.5012 12.5012 k = 0.5913 0.1718-0.4702 ( 3404 PWs) bands (ev): -19.0389 -19.0389 -18.9510 -18.9510 -6.0595 -6.0595 -5.7011 -5.7011 -4.4481 -4.4481 -3.8853 -3.8853 -3.5472 -3.5472 -3.3577 -3.3577 -1.8819 -1.8819 5.1456 5.1456 6.9626 6.9626 7.3634 7.3634 7.4584 7.4584 9.4110 9.4110 10.2794 10.2794 11.4129 11.4129 12.4752 12.4752 k = 0.5876 0.1707-0.4478 ( 3412 PWs) bands (ev): -19.0440 -19.0440 -18.9534 -18.9534 -6.0521 -6.0521 -5.6841 -5.6841 -4.4444 -4.4444 -3.8641 -3.8641 -3.5346 -3.5346 -3.3555 -3.3555 -1.8742 -1.8742 5.1334 5.1334 6.9745 6.9745 7.3507 7.3507 7.4283 7.4283 9.4537 9.4537 10.3102 10.3102 11.3688 11.3688 12.4503 12.4503 k = 0.5840 0.1697-0.4255 ( 3407 PWs) bands (ev): -19.0491 -19.0491 -18.9558 -18.9558 -6.0452 -6.0452 -5.6669 -5.6669 -4.4402 -4.4402 -3.8423 -3.8423 -3.5214 -3.5214 -3.3531 -3.3531 -1.8672 -1.8672 5.1210 5.1210 6.9850 6.9850 7.3334 7.3334 7.4027 7.4027 9.4988 9.4988 10.3388 10.3388 11.3271 11.3271 12.4264 12.4264 k = 0.5803 0.1686-0.4031 ( 3404 PWs) bands (ev): -19.0542 -19.0542 -18.9583 -18.9583 -6.0387 -6.0387 -5.6498 -5.6498 -4.4355 -4.4355 -3.8201 -3.8201 -3.5077 -3.5077 -3.3505 -3.3505 -1.8612 -1.8612 5.1085 5.1085 6.9939 6.9939 7.3106 7.3106 7.3829 7.3829 9.5463 9.5463 10.3629 10.3629 11.2905 11.2905 12.4032 12.4032 k = 0.5767 0.1675-0.3808 ( 3402 PWs) bands (ev): -19.0592 -19.0592 -18.9607 -18.9607 -6.0327 -6.0327 -5.6327 -5.6327 -4.4305 -4.4305 -3.7975 -3.7975 -3.4934 -3.4934 -3.3476 -3.3476 -1.8560 -1.8560 5.0956 5.0956 7.0010 7.0010 7.2843 7.2843 7.3677 7.3677 9.5962 9.5962 10.3799 10.3799 11.2622 11.2622 12.3792 12.3792 k = 0.5730 0.1665-0.3584 ( 3398 PWs) bands (ev): -19.0641 -19.0641 -18.9632 -18.9632 -6.0272 -6.0272 -5.6158 -5.6158 -4.4250 -4.4250 -3.7746 -3.7746 -3.4788 -3.4788 -3.3446 -3.3446 -1.8519 -1.8519 5.0822 5.0822 7.0063 7.0063 7.2572 7.2572 7.3552 7.3552 9.6486 9.6486 10.3873 10.3873 11.2453 11.2453 12.3511 12.3511 k = 0.5694 0.1654-0.3361 ( 3399 PWs) bands (ev): -19.0690 -19.0690 -18.9657 -18.9657 -6.0222 -6.0222 -5.5993 -5.5993 -4.4192 -4.4192 -3.7517 -3.7517 -3.4638 -3.4638 -3.3413 -3.3413 -1.8489 -1.8489 5.0681 5.0681 7.0096 7.0096 7.2315 7.2315 7.3440 7.3440 9.7030 9.7030 10.3834 10.3834 11.2424 11.2424 12.3128 12.3128 k = 0.5657 0.1644-0.3137 ( 3399 PWs) bands (ev): -19.0737 -19.0737 -18.9682 -18.9682 -6.0177 -6.0177 -5.5832 -5.5832 -4.4131 -4.4131 -3.7287 -3.7287 -3.4486 -3.4486 -3.3376 -3.3376 -1.8468 -1.8468 5.0534 5.0534 7.0108 7.0108 7.2085 7.2085 7.3334 7.3334 9.7591 9.7591 10.3679 10.3679 11.2548 11.2548 12.2602 12.2602 k = 0.5621 0.1633-0.2914 ( 3399 PWs) bands (ev): -19.0783 -19.0783 -18.9706 -18.9706 -6.0137 -6.0137 -5.5676 -5.5676 -4.4068 -4.4068 -3.7058 -3.7058 -3.4333 -3.4333 -3.3336 -3.3336 -1.8458 -1.8458 5.0379 5.0379 7.0096 7.0096 7.1891 7.1891 7.3231 7.3231 9.8158 9.8158 10.3428 10.3428 11.2819 11.2819 12.1971 12.1971 k = 0.5584 0.1622-0.2690 ( 3401 PWs) bands (ev): -19.0827 -19.0827 -18.9729 -18.9729 -6.0100 -6.0100 -5.5525 -5.5525 -4.4003 -4.4003 -3.6833 -3.6833 -3.4180 -3.4180 -3.3292 -3.3292 -1.8459 -1.8459 5.0217 5.0217 7.0061 7.0061 7.1740 7.1740 7.3130 7.3130 9.8712 9.8712 10.3121 10.3121 11.3223 11.3223 12.1300 12.1300 k = 0.5548 0.1612-0.2467 ( 3403 PWs) bands (ev): -19.0870 -19.0870 -18.9752 -18.9752 -6.0069 -6.0069 -5.5381 -5.5381 -4.3937 -4.3937 -3.6612 -3.6612 -3.4029 -3.4029 -3.3242 -3.3242 -1.8469 -1.8469 5.0048 5.0048 7.0005 7.0005 7.1633 7.1633 7.3030 7.3030 9.9208 9.9208 10.2829 10.2829 11.3739 11.3739 12.0631 12.0631 k = 0.5511 0.1601-0.2243 ( 3406 PWs) bands (ev): -19.0910 -19.0910 -18.9774 -18.9774 -6.0041 -6.0041 -5.5245 -5.5245 -4.3871 -4.3871 -3.6399 -3.6399 -3.3883 -3.3883 -3.3184 -3.3184 -1.8488 -1.8488 4.9874 4.9874 6.9933 6.9933 7.1567 7.1567 7.2932 7.2932 9.9558 9.9558 10.2663 10.2663 11.4345 11.4345 11.9984 11.9984 k = 0.5475 0.1590-0.2020 ( 3401 PWs) bands (ev): -19.0949 -19.0949 -18.9796 -18.9796 -6.0017 -6.0017 -5.5116 -5.5116 -4.3805 -4.3805 -3.6194 -3.6194 -3.3745 -3.3745 -3.3119 -3.3119 -1.8515 -1.8515 4.9695 4.9695 6.9853 6.9853 7.1536 7.1536 7.2836 7.2836 9.9646 9.9646 10.2759 10.2759 11.5024 11.5024 11.9367 11.9367 k = 0.5438 0.1580-0.1796 ( 3412 PWs) bands (ev): -19.0985 -19.0985 -18.9816 -18.9816 -5.9996 -5.9996 -5.4996 -5.4996 -4.3740 -4.3740 -3.5999 -3.5999 -3.3617 -3.3617 -3.3042 -3.3042 -1.8550 -1.8550 4.9515 4.9515 6.9770 6.9770 7.1534 7.1534 7.2742 7.2742 9.9452 9.9452 10.3158 10.3158 11.5760 11.5760 11.8787 11.8787 k = 0.5402 0.1569-0.1573 ( 3416 PWs) bands (ev): -19.1019 -19.1019 -18.9835 -18.9835 -5.9978 -5.9978 -5.4884 -5.4884 -4.3677 -4.3677 -3.5817 -3.5817 -3.3502 -3.3502 -3.2954 -3.2954 -1.8591 -1.8591 4.9334 4.9334 6.9689 6.9689 7.1556 7.1556 7.2653 7.2653 9.9076 9.9076 10.3771 10.3771 11.6539 11.6539 11.8247 11.8247 k = 0.5365 0.1559-0.1349 ( 3419 PWs) bands (ev): -19.1051 -19.1051 -18.9853 -18.9853 -5.9963 -5.9963 -5.4781 -5.4781 -4.3617 -4.3617 -3.5649 -3.5649 -3.3401 -3.3401 -3.2855 -3.2855 -1.8637 -1.8637 4.9156 4.9156 6.9614 6.9614 7.1595 7.1595 7.2567 7.2567 9.8616 9.8616 10.4513 10.4513 11.7347 11.7347 11.7753 11.7753 k = 0.5329 0.1548-0.1126 ( 3418 PWs) bands (ev): -19.1079 -19.1079 -18.9869 -18.9869 -5.9950 -5.9950 -5.4688 -5.4688 -4.3560 -4.3560 -3.5497 -3.5497 -3.3314 -3.3314 -3.2748 -3.2748 -1.8686 -1.8686 4.8983 4.8983 6.9546 6.9546 7.1648 7.1648 7.2487 7.2487 9.8130 9.8130 10.5334 10.5334 11.7289 11.7289 11.8192 11.8192 k = 0.5292 0.1537-0.0902 ( 3422 PWs) bands (ev): -19.1105 -19.1105 -18.9884 -18.9884 -5.9940 -5.9940 -5.4604 -5.4604 -4.3507 -4.3507 -3.5361 -3.5361 -3.3238 -3.3238 -3.2638 -3.2638 -1.8736 -1.8736 4.8819 4.8819 6.9487 6.9487 7.1711 7.1711 7.2414 7.2414 9.7649 9.7649 10.6211 10.6211 11.6880 11.6880 11.9035 11.9035 k = 0.5256 0.1527-0.0679 ( 3431 PWs) bands (ev): -19.1129 -19.1129 -18.9897 -18.9897 -5.9931 -5.9931 -5.4529 -5.4529 -4.3459 -4.3459 -3.5241 -3.5241 -3.3172 -3.3172 -3.2528 -3.2528 -1.8786 -1.8786 4.8666 4.8666 6.9435 6.9435 7.1779 7.1779 7.2347 7.2347 9.7192 9.7192 10.7131 10.7131 11.6516 11.6516 11.9865 11.9865 k = 0.5219 0.1516-0.0455 ( 3428 PWs) bands (ev): -19.1149 -19.1149 -18.9909 -18.9909 -5.9924 -5.9924 -5.4465 -5.4465 -4.3416 -4.3416 -3.5139 -3.5139 -3.3115 -3.3115 -3.2425 -3.2425 -1.8835 -1.8835 4.8528 4.8528 6.9391 6.9391 7.1848 7.1848 7.2289 7.2289 9.6774 9.6774 10.8085 10.8085 11.6198 11.6198 12.0532 12.0532 k = 0.5183 0.1506-0.0232 ( 3434 PWs) bands (ev): -19.1166 -19.1166 -18.9919 -18.9919 -5.9919 -5.9919 -5.4410 -5.4410 -4.3379 -4.3379 -3.5053 -3.5053 -3.3065 -3.3065 -3.2330 -3.2330 -1.8879 -1.8879 4.8406 4.8406 6.9355 6.9355 7.1913 7.1913 7.2240 7.2240 9.6405 9.6405 10.9065 10.9065 11.5926 11.5926 11.9936 11.9936 k = 0.5146 0.1495-0.0008 ( 3439 PWs) bands (ev): -19.1181 -19.1181 -18.9927 -18.9927 -5.9915 -5.9915 -5.4365 -5.4365 -4.3348 -4.3348 -3.4984 -3.4984 -3.3024 -3.3024 -3.2249 -3.2249 -1.8918 -1.8918 4.8302 4.8302 6.9326 6.9326 7.1969 7.1969 7.2203 7.2203 9.6092 9.6092 11.0066 11.0066 11.5697 11.5697 11.8931 11.8931 k = 0.5110 0.1484 0.0215 ( 3441 PWs) bands (ev): -19.1192 -19.1192 -18.9934 -18.9934 -5.9912 -5.9912 -5.4330 -5.4330 -4.3323 -4.3323 -3.4931 -3.4931 -3.2991 -3.2991 -3.2183 -3.2183 -1.8950 -1.8950 4.8220 4.8220 6.9304 6.9304 7.2011 7.2011 7.2180 7.2180 9.5842 9.5842 11.1077 11.1077 11.5508 11.5508 11.7907 11.7907 k = 0.5073 0.1474 0.0439 ( 3446 PWs) bands (ev): -19.1200 -19.1200 -18.9938 -18.9938 -5.9910 -5.9910 -5.4305 -5.4305 -4.3306 -4.3306 -3.4894 -3.4894 -3.2967 -3.2967 -3.2134 -3.2134 -1.8974 -1.8974 4.8160 4.8160 6.9288 6.9288 7.2034 7.2034 7.2172 7.2172 9.5660 9.5660 11.2080 11.2080 11.5339 11.5339 11.6923 11.6923 k = 0.5037 0.1463 0.0662 ( 3446 PWs) bands (ev): -19.1205 -19.1205 -18.9941 -18.9941 -5.9909 -5.9909 -5.4290 -5.4290 -4.3295 -4.3295 -3.4872 -3.4872 -3.2952 -3.2952 -3.2104 -3.2104 -1.8988 -1.8988 4.8124 4.8124 6.9278 6.9278 7.2042 7.2042 7.2175 7.2175 9.5549 9.5549 11.3017 11.3017 11.5109 11.5109 11.6125 11.6125 k = 0.5000 0.1453 0.0886 ( 3448 PWs) bands (ev): -19.1206 -19.1206 -18.9942 -18.9942 -5.9908 -5.9908 -5.4285 -5.4285 -4.3291 -4.3291 -3.4864 -3.4864 -3.2947 -3.2947 -3.2094 -3.2094 -1.8993 -1.8993 4.8111 4.8111 6.9275 6.9275 7.2043 7.2043 7.2177 7.2177 9.5512 9.5512 11.3550 11.3550 11.4836 11.4836 11.5833 11.5833 k = 0.5000-0.7879-0.4805 ( 3398 PWs) bands (ev): -18.9669 -18.9669 -18.9285 -18.9285 -6.1630 -6.1630 -5.8866 -5.8866 -4.4980 -4.4980 -4.1111 -4.1111 -3.7029 -3.7029 -3.4500 -3.4500 -1.9695 -1.9695 5.2620 5.2620 7.0527 7.0527 7.4986 7.4986 7.8283 7.8283 9.2065 9.2065 10.3579 10.3579 11.1433 11.1433 12.2896 12.2896 k = 0.5196-0.7788-0.4750 ( 3403 PWs) bands (ev): -18.9670 -18.9670 -18.9284 -18.9284 -6.1632 -6.1632 -5.8867 -5.8867 -4.4977 -4.4977 -4.1112 -4.1112 -3.7028 -3.7028 -3.4495 -3.4495 -1.9698 -1.9698 5.2627 5.2627 7.0503 7.0503 7.4981 7.4981 7.8273 7.8273 9.2061 9.2061 10.3538 10.3538 11.1496 11.1496 12.2961 12.2961 k = 0.5393-0.7698-0.4694 ( 3410 PWs) bands (ev): -18.9671 -18.9671 -18.9284 -18.9284 -6.1637 -6.1637 -5.8869 -5.8869 -4.4970 -4.4970 -4.1113 -4.1113 -3.7027 -3.7027 -3.4479 -3.4479 -1.9709 -1.9709 5.2648 5.2648 7.0432 7.0432 7.4966 7.4966 7.8242 7.8242 9.2048 9.2048 10.3421 10.3421 11.1677 11.1677 12.3156 12.3156 k = 0.5589-0.7607-0.4639 ( 3408 PWs) bands (ev): -18.9672 -18.9672 -18.9283 -18.9283 -6.1646 -6.1646 -5.8873 -5.8873 -4.4957 -4.4957 -4.1116 -4.1116 -3.7024 -3.7024 -3.4452 -3.4452 -1.9726 -1.9726 5.2684 5.2684 7.0317 7.0317 7.4942 7.4942 7.8191 7.8191 9.2024 9.2024 10.3248 10.3248 11.1959 11.1959 12.3476 12.3476 k = 0.5785-0.7516-0.4584 ( 3407 PWs) bands (ev): -18.9674 -18.9674 -18.9281 -18.9281 -6.1657 -6.1657 -5.8879 -5.8879 -4.4940 -4.4940 -4.1120 -4.1120 -3.7021 -3.7021 -3.4416 -3.4416 -1.9749 -1.9749 5.2732 5.2732 7.0159 7.0159 7.4909 7.4909 7.8121 7.8121 9.1984 9.1984 10.3043 10.3043 11.2318 11.2318 12.3918 12.3918 k = 0.5981-0.7425-0.4528 ( 3407 PWs) bands (ev): -18.9676 -18.9676 -18.9279 -18.9279 -6.1672 -6.1672 -5.8886 -5.8886 -4.4918 -4.4918 -4.1125 -4.1125 -3.7015 -3.7015 -3.4371 -3.4371 -1.9779 -1.9779 5.2794 5.2794 6.9964 6.9964 7.4868 7.4868 7.8034 7.8034 9.1925 9.1925 10.2830 10.2830 11.2732 11.2732 12.4471 12.4471 k = 0.6178-0.7335-0.4473 ( 3409 PWs) bands (ev): -18.9679 -18.9679 -18.9277 -18.9277 -6.1689 -6.1689 -5.8894 -5.8894 -4.4893 -4.4893 -4.1132 -4.1132 -3.7008 -3.7008 -3.4318 -3.4318 -1.9814 -1.9814 5.2867 5.2867 6.9735 6.9735 7.4821 7.4821 7.7931 7.7931 9.1841 9.1841 10.2632 10.2632 11.3182 11.3182 12.5117 12.5117 k = 0.6374-0.7244-0.4418 ( 3413 PWs) bands (ev): -18.9682 -18.9682 -18.9275 -18.9275 -6.1708 -6.1708 -5.8904 -5.8904 -4.4864 -4.4864 -4.1140 -4.1140 -3.6998 -3.6998 -3.4259 -3.4259 -1.9854 -1.9854 5.2951 5.2951 6.9479 6.9479 7.4768 7.4768 7.7813 7.7813 9.1729 9.1729 10.2463 10.2463 11.3653 11.3653 12.5787 12.5787 k = 0.6570-0.7153-0.4362 ( 3415 PWs) bands (ev): -18.9686 -18.9686 -18.9272 -18.9272 -6.1728 -6.1728 -5.8914 -5.8914 -4.4831 -4.4831 -4.1149 -4.1149 -3.6986 -3.6986 -3.4194 -3.4194 -1.9897 -1.9897 5.3044 5.3044 6.9202 6.9202 7.4710 7.4710 7.7683 7.7683 9.1589 9.1589 10.2332 10.2332 11.4135 11.4135 12.6240 12.6240 k = 0.6766-0.7062-0.4307 ( 3421 PWs) bands (ev): -18.9690 -18.9690 -18.9269 -18.9269 -6.1750 -6.1750 -5.8926 -5.8926 -4.4797 -4.4797 -4.1160 -4.1160 -3.6971 -3.6971 -3.4125 -3.4125 -1.9944 -1.9944 5.3144 5.3144 6.8910 6.8910 7.4648 7.4648 7.7542 7.7542 9.1422 9.1422 10.2246 10.2246 11.4618 11.4618 12.6453 12.6453 k = 0.6963-0.6971-0.4252 ( 3419 PWs) bands (ev): -18.9695 -18.9695 -18.9266 -18.9266 -6.1772 -6.1772 -5.8938 -5.8938 -4.4760 -4.4760 -4.1172 -4.1172 -3.6954 -3.6954 -3.4054 -3.4054 -1.9994 -1.9994 5.3251 5.3251 6.8609 6.8609 7.4585 7.4585 7.7393 7.7393 9.1230 9.1230 10.2204 10.2204 11.5097 11.5097 12.6602 12.6602 k = 0.7159-0.6881-0.4196 ( 3420 PWs) bands (ev): -18.9699 -18.9699 -18.9262 -18.9262 -6.1795 -6.1795 -5.8952 -5.8952 -4.4721 -4.4721 -4.1185 -4.1185 -3.6935 -3.6935 -3.3980 -3.3980 -2.0044 -2.0044 5.3362 5.3362 6.8306 6.8306 7.4520 7.4520 7.7237 7.7237 9.1019 9.1019 10.2204 10.2204 11.5567 11.5567 12.6726 12.6726 k = 0.7355-0.6790-0.4141 ( 3420 PWs) bands (ev): -18.9704 -18.9704 -18.9259 -18.9259 -6.1816 -6.1816 -5.8965 -5.8965 -4.4682 -4.4682 -4.1199 -4.1199 -3.6915 -3.6915 -3.3905 -3.3905 -2.0095 -2.0095 5.3474 5.3474 6.8007 6.8007 7.4456 7.4456 7.7078 7.7078 9.0795 9.0795 10.2241 10.2241 11.6022 11.6022 12.6832 12.6832 k = 0.7552-0.6699-0.4085 ( 3425 PWs) bands (ev): -18.9710 -18.9710 -18.9255 -18.9255 -6.1837 -6.1837 -5.8979 -5.8979 -4.4643 -4.4643 -4.1214 -4.1214 -3.6894 -3.6894 -3.3831 -3.3831 -2.0145 -2.0145 5.3586 5.3586 6.7718 6.7718 7.4392 7.4392 7.6916 7.6916 9.0565 9.0565 10.2308 10.2308 11.6459 11.6459 12.6919 12.6919 k = 0.7748-0.6608-0.4030 ( 3428 PWs) bands (ev): -18.9715 -18.9715 -18.9251 -18.9251 -6.1857 -6.1857 -5.8993 -5.8993 -4.4604 -4.4604 -4.1229 -4.1229 -3.6873 -3.6873 -3.3758 -3.3758 -2.0194 -2.0194 5.3695 5.3695 6.7445 6.7445 7.4331 7.4331 7.6754 7.6754 9.0336 9.0336 10.2400 10.2400 11.6871 11.6871 12.6985 12.6985 k = 0.7944-0.6517-0.3975 ( 3428 PWs) bands (ev): -18.9721 -18.9721 -18.9248 -18.9248 -6.1874 -6.1874 -5.9006 -5.9006 -4.4566 -4.4566 -4.1244 -4.1244 -3.6853 -3.6853 -3.3688 -3.3688 -2.0239 -2.0239 5.3797 5.3797 6.7193 6.7193 7.4272 7.4272 7.6593 7.6593 9.0115 9.0115 10.2510 10.2510 11.7253 11.7253 12.7027 12.7027 k = 0.8140-0.6427-0.3919 ( 3424 PWs) bands (ev): -18.9727 -18.9727 -18.9244 -18.9244 -6.1889 -6.1889 -5.9019 -5.9019 -4.4530 -4.4530 -4.1259 -4.1259 -3.6834 -3.6834 -3.3621 -3.3621 -2.0281 -2.0281 5.3891 5.3891 6.6968 6.6968 7.4218 7.4218 7.6437 7.6437 8.9907 8.9907 10.2633 10.2633 11.7600 11.7600 12.7045 12.7045 Writing output data file Ba2HN.save init_run : 0.34s CPU 0.53s WALL ( 1 calls) electrons : 116.93s CPU 118.50s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.04s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 116.93s CPU 118.49s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.06s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 305 calls) cegterg : 106.88s CPU 108.16s WALL ( 370 calls) Called by sum_band: Called by *egterg: h_psi : 81.09s CPU 82.08s WALL ( 6270 calls) s_psi : 1.52s CPU 1.51s WALL ( 6270 calls) g_psi : 0.11s CPU 0.12s WALL ( 5595 calls) cdiaghg : 25.48s CPU 26.00s WALL ( 5900 calls) cegterg:over : 2.31s CPU 2.30s WALL ( 5595 calls) cegterg:upda : 2.02s CPU 1.98s WALL ( 5595 calls) cegterg:last : 1.08s CPU 1.06s WALL ( 1021 calls) cdiaghg:chol : 1.35s CPU 1.43s WALL ( 5900 calls) cdiaghg:inve : 0.79s CPU 0.78s WALL ( 5900 calls) cdiaghg:para : 1.48s CPU 1.46s WALL ( 11800 calls) Called by h_psi: h_psi:vloc : 77.34s CPU 78.28s WALL ( 6270 calls) h_psi:vnl : 3.65s CPU 3.71s WALL ( 6270 calls) add_vuspsi : 1.91s CPU 1.94s WALL ( 6270 calls) General routines calbec : 1.72s CPU 1.75s WALL ( 6270 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 70.80s CPU 71.50s WALL ( 452224 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.14s CPU 0.12s WALL ( 610 calls) Parallel routines fft_scatter : 19.14s CPU 19.18s WALL ( 452247 calls) PWSCF : 2m 6.98s CPU 2m23.67s WALL This run was terminated on: 14:24:33 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=