Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:43:37 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: ./LiYSe2.save/ file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 86 86 24 2436 2436 357 Max 87 87 25 2438 2438 359 Sum 3121 3121 867 87739 87739 12869 bravais-lattice index = 14 lattice parameter (alat) = 13.0175 a.u. unit-cell volume = 620.5591 (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 = 103.0000 Ry charge density cutoff = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.017524 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.827340 celldm(5)= 0.827340 celldm(6)= 0.827340 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.827340 0.561702 0.000000 ) a(3) = ( 0.827340 0.254314 0.500832 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.472917 -0.904008 ) b(2) = ( 0.000000 1.780305 -0.904008 ) b(3) = ( 0.000000 0.000000 1.996676 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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 PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 PseudoPot. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) Li 3.00 6.94100 Li( 1.00) Y 11.00 88.90590 Y( 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= 306 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 2) = ( 0.0108696 -0.0160100 -0.0098262), wk = 0.0032680 k( 3) = ( 0.0217391 -0.0320199 -0.0196523), wk = 0.0032680 k( 4) = ( 0.0326087 -0.0480299 -0.0294785), wk = 0.0032680 k( 5) = ( 0.0434783 -0.0640399 -0.0393047), wk = 0.0032680 k( 6) = ( 0.0543478 -0.0800499 -0.0491309), wk = 0.0032680 k( 7) = ( 0.0652174 -0.0960598 -0.0589570), wk = 0.0032680 k( 8) = ( 0.0760870 -0.1120698 -0.0687832), wk = 0.0032680 k( 9) = ( 0.0869565 -0.1280798 -0.0786094), wk = 0.0032680 k( 10) = ( 0.0978261 -0.1440897 -0.0884356), wk = 0.0032680 k( 11) = ( 0.1086957 -0.1600997 -0.0982617), wk = 0.0032680 k( 12) = ( 0.1195652 -0.1761097 -0.1080879), wk = 0.0032680 k( 13) = ( 0.1304348 -0.1921196 -0.1179141), wk = 0.0032680 k( 14) = ( 0.1413043 -0.2081296 -0.1277403), wk = 0.0032680 k( 15) = ( 0.1521739 -0.2241396 -0.1375664), wk = 0.0032680 k( 16) = ( 0.1630435 -0.2401496 -0.1473926), wk = 0.0032680 k( 17) = ( 0.1739130 -0.2561595 -0.1572188), wk = 0.0032680 k( 18) = ( 0.1847826 -0.2721695 -0.1670450), wk = 0.0032680 k( 19) = ( 0.1956522 -0.2881795 -0.1768711), wk = 0.0032680 k( 20) = ( 0.2065217 -0.3041894 -0.1866973), wk = 0.0032680 k( 21) = ( 0.2173913 -0.3201994 -0.1965235), wk = 0.0032680 k( 22) = ( 0.2282609 -0.3362094 -0.2063497), wk = 0.0032680 k( 23) = ( 0.2391304 -0.3522193 -0.2161758), wk = 0.0032680 k( 24) = ( 0.2500000 -0.3682293 -0.2260020), wk = 0.0032680 k( 25) = ( 0.2608696 -0.3842393 -0.2358282), wk = 0.0032680 k( 26) = ( 0.2717391 -0.4002493 -0.2456544), wk = 0.0032680 k( 27) = ( 0.2826087 -0.4162592 -0.2554805), wk = 0.0032680 k( 28) = ( 0.2934783 -0.4322692 -0.2653067), wk = 0.0032680 k( 29) = ( 0.3043478 -0.4482792 -0.2751329), wk = 0.0032680 k( 30) = ( 0.3152174 -0.4642891 -0.2849591), wk = 0.0032680 k( 31) = ( 0.3260870 -0.4802991 -0.2947852), wk = 0.0032680 k( 32) = ( 0.3369565 -0.4963091 -0.3046114), wk = 0.0032680 k( 33) = ( 0.3478261 -0.5123191 -0.3144376), wk = 0.0032680 k( 34) = ( 0.3586956 -0.5283290 -0.3242637), wk = 0.0032680 k( 35) = ( 0.3695652 -0.5443390 -0.3340899), wk = 0.0032680 k( 36) = ( 0.3804348 -0.5603490 -0.3439161), wk = 0.0032680 k( 37) = ( 0.3913044 -0.5763589 -0.3537423), wk = 0.0032680 k( 38) = ( 0.4021739 -0.5923689 -0.3635684), wk = 0.0032680 k( 39) = ( 0.4130435 -0.6083789 -0.3733946), wk = 0.0032680 k( 40) = ( 0.4239130 -0.6243889 -0.3832208), wk = 0.0032680 k( 41) = ( 0.4347826 -0.6403988 -0.3930470), wk = 0.0032680 k( 42) = ( 0.4456522 -0.6564088 -0.4028731), wk = 0.0032680 k( 43) = ( 0.4565217 -0.6724188 -0.4126993), wk = 0.0032680 k( 44) = ( 0.4673913 -0.6884287 -0.4225255), wk = 0.0032680 k( 45) = ( 0.4782609 -0.7044387 -0.4323517), wk = 0.0032680 k( 46) = ( 0.4891304 -0.7204487 -0.4421778), wk = 0.0032680 k( 47) = ( 0.5000000 -0.7364587 -0.4520040), wk = 0.0032680 k( 48) = ( 0.5000000 -0.7364587 -0.4520040), wk = 0.0032680 k( 49) = ( 0.5000000 -0.7252815 -0.4702151), wk = 0.0032680 k( 50) = ( 0.5000000 -0.7141044 -0.4884263), wk = 0.0032680 k( 51) = ( 0.5000000 -0.7029272 -0.5066374), wk = 0.0032680 k( 52) = ( 0.5000000 -0.6917501 -0.5248485), wk = 0.0032680 k( 53) = ( 0.5000000 -0.6805729 -0.5430597), wk = 0.0032680 k( 54) = ( 0.5000000 -0.6693958 -0.5612708), wk = 0.0032680 k( 55) = ( 0.5000000 -0.6582186 -0.5794820), wk = 0.0032680 k( 56) = ( 0.5000000 -0.6470415 -0.5976931), wk = 0.0032680 k( 57) = ( 0.5000000 -0.6358643 -0.6159042), wk = 0.0032680 k( 58) = ( 0.5000000 -0.6246872 -0.6341154), wk = 0.0032680 k( 59) = ( 0.5000000 -0.6135100 -0.6523265), wk = 0.0032680 k( 60) = ( 0.5000000 -0.6023329 -0.6705376), wk = 0.0032680 k( 61) = ( 0.5000000 -0.5911557 -0.6887488), wk = 0.0032680 k( 62) = ( 0.5000000 -0.5799786 -0.7069599), wk = 0.0032680 k( 63) = ( 0.5000000 -0.5688015 -0.7251710), wk = 0.0032680 k( 64) = ( 0.5000000 -0.5576243 -0.7433822), wk = 0.0032680 k( 65) = ( 0.5000000 -0.5464471 -0.7615933), wk = 0.0032680 k( 66) = ( 0.5000000 -0.5352700 -0.7798045), wk = 0.0032680 k( 67) = ( 0.5000000 -0.5240929 -0.7980156), wk = 0.0032680 k( 68) = ( 0.5000000 -0.5129157 -0.8162267), wk = 0.0032680 k( 69) = ( 0.5000000 -0.5017386 -0.8344379), wk = 0.0032680 k( 70) = ( 0.5000000 -0.4905614 -0.8526490), wk = 0.0032680 k( 71) = ( 0.5000000 -0.4793843 -0.8708601), wk = 0.0032680 k( 72) = ( 0.5000000 -0.4682071 -0.8890713), wk = 0.0032680 k( 73) = ( 0.5000000 -0.4570300 -0.9072824), wk = 0.0032680 k( 74) = ( 0.5000000 -0.4458528 -0.9254935), wk = 0.0032680 k( 75) = ( 0.5000000 -0.4346757 -0.9437047), wk = 0.0032680 k( 76) = ( 0.5000000 -0.4234985 -0.9619158), wk = 0.0032680 k( 77) = ( 0.5000000 -0.4123214 -0.9801270), wk = 0.0032680 k( 78) = ( 0.5000000 -0.4011442 -0.9983381), wk = 0.0032680 k( 79) = ( 0.8116534 -0.3053459 -0.8096779), wk = 0.0032680 k( 80) = ( 0.8052931 -0.2959777 -0.7912288), wk = 0.0032680 k( 81) = ( 0.7989328 -0.2866096 -0.7727797), wk = 0.0032680 k( 82) = ( 0.7925726 -0.2772414 -0.7543305), wk = 0.0032680 k( 83) = ( 0.7862123 -0.2678732 -0.7358814), wk = 0.0032680 k( 84) = ( 0.7798520 -0.2585051 -0.7174322), wk = 0.0032680 k( 85) = ( 0.7734917 -0.2491369 -0.6989831), wk = 0.0032680 k( 86) = ( 0.7671315 -0.2397688 -0.6805339), wk = 0.0032680 k( 87) = ( 0.7607712 -0.2304006 -0.6620848), wk = 0.0032680 k( 88) = ( 0.7544109 -0.2210325 -0.6436357), wk = 0.0032680 k( 89) = ( 0.7480506 -0.2116643 -0.6251865), wk = 0.0032680 k( 90) = ( 0.7416904 -0.2022962 -0.6067374), wk = 0.0032680 k( 91) = ( 0.7353301 -0.1929280 -0.5882882), wk = 0.0032680 k( 92) = ( 0.7289698 -0.1835598 -0.5698391), wk = 0.0032680 k( 93) = ( 0.7226096 -0.1741917 -0.5513899), wk = 0.0032680 k( 94) = ( 0.7162493 -0.1648235 -0.5329408), wk = 0.0032680 k( 95) = ( 0.7098890 -0.1554554 -0.5144917), wk = 0.0032680 k( 96) = ( 0.7035287 -0.1460872 -0.4960425), wk = 0.0032680 k( 97) = ( 0.6971685 -0.1367191 -0.4775934), wk = 0.0032680 k( 98) = ( 0.6908082 -0.1273509 -0.4591442), wk = 0.0032680 k( 99) = ( 0.6844479 -0.1179827 -0.4406951), wk = 0.0032680 k( 100) = ( 0.6780876 -0.1086146 -0.4222459), wk = 0.0032680 k( 101) = ( 0.6717274 -0.0992464 -0.4037968), wk = 0.0032680 k( 102) = ( 0.6653671 -0.0898783 -0.3853477), wk = 0.0032680 k( 103) = ( 0.6590068 -0.0805101 -0.3668985), wk = 0.0032680 k( 104) = ( 0.6526466 -0.0711420 -0.3484494), wk = 0.0032680 k( 105) = ( 0.6462863 -0.0617738 -0.3300002), wk = 0.0032680 k( 106) = ( 0.6399260 -0.0524056 -0.3115511), wk = 0.0032680 k( 107) = ( 0.6335657 -0.0430375 -0.2931019), wk = 0.0032680 k( 108) = ( 0.6272055 -0.0336693 -0.2746528), wk = 0.0032680 k( 109) = ( 0.6208452 -0.0243012 -0.2562037), wk = 0.0032680 k( 110) = ( 0.6144849 -0.0149330 -0.2377545), wk = 0.0032680 k( 111) = ( 0.6081246 -0.0055649 -0.2193054), wk = 0.0032680 k( 112) = ( 0.6017644 0.0038033 -0.2008562), wk = 0.0032680 k( 113) = ( 0.5954041 0.0131714 -0.1824071), wk = 0.0032680 k( 114) = ( 0.5890438 0.0225396 -0.1639579), wk = 0.0032680 k( 115) = ( 0.5826836 0.0319077 -0.1455088), wk = 0.0032680 k( 116) = ( 0.5763233 0.0412759 -0.1270596), wk = 0.0032680 k( 117) = ( 0.5699630 0.0506441 -0.1086105), wk = 0.0032680 k( 118) = ( 0.5636027 0.0600122 -0.0901614), wk = 0.0032680 k( 119) = ( 0.5572425 0.0693804 -0.0717122), wk = 0.0032680 k( 120) = ( 0.5508822 0.0787485 -0.0532631), wk = 0.0032680 k( 121) = ( 0.5445219 0.0881167 -0.0348139), wk = 0.0032680 k( 122) = ( 0.5381616 0.0974848 -0.0163648), wk = 0.0032680 k( 123) = ( 0.5318014 0.1068530 0.0020844), wk = 0.0032680 k( 124) = ( 0.5254411 0.1162212 0.0205335), wk = 0.0032680 k( 125) = ( 0.5190808 0.1255893 0.0389826), wk = 0.0032680 k( 126) = ( 0.5127206 0.1349575 0.0574318), wk = 0.0032680 k( 127) = ( 0.5063603 0.1443256 0.0758809), wk = 0.0032680 k( 128) = ( 0.5000000 0.1536938 0.0943301), wk = 0.0032680 k( 129) = ( 0.5000000 0.1536938 0.0943301), wk = 0.0032680 k( 130) = ( 0.4800000 0.1475460 0.0905569), wk = 0.0032680 k( 131) = ( 0.4600000 0.1413983 0.0867837), wk = 0.0032680 k( 132) = ( 0.4400000 0.1352505 0.0830105), wk = 0.0032680 k( 133) = ( 0.4200000 0.1291028 0.0792373), wk = 0.0032680 k( 134) = ( 0.4000000 0.1229550 0.0754641), wk = 0.0032680 k( 135) = ( 0.3800000 0.1168073 0.0716909), wk = 0.0032680 k( 136) = ( 0.3600000 0.1106595 0.0679177), wk = 0.0032680 k( 137) = ( 0.3400000 0.1045118 0.0641445), wk = 0.0032680 k( 138) = ( 0.3200000 0.0983640 0.0603713), wk = 0.0032680 k( 139) = ( 0.3000000 0.0922163 0.0565980), wk = 0.0032680 k( 140) = ( 0.2800000 0.0860685 0.0528248), wk = 0.0032680 k( 141) = ( 0.2600000 0.0799208 0.0490516), wk = 0.0032680 k( 142) = ( 0.2400000 0.0737730 0.0452784), wk = 0.0032680 k( 143) = ( 0.2200000 0.0676253 0.0415052), wk = 0.0032680 k( 144) = ( 0.2000000 0.0614775 0.0377320), wk = 0.0032680 k( 145) = ( 0.1800000 0.0553298 0.0339588), wk = 0.0032680 k( 146) = ( 0.1600000 0.0491820 0.0301856), wk = 0.0032680 k( 147) = ( 0.1400000 0.0430343 0.0264124), wk = 0.0032680 k( 148) = ( 0.1200000 0.0368865 0.0226392), wk = 0.0032680 k( 149) = ( 0.1000000 0.0307388 0.0188660), wk = 0.0032680 k( 150) = ( 0.0800000 0.0245910 0.0150928), wk = 0.0032680 k( 151) = ( 0.0600000 0.0184433 0.0113196), wk = 0.0032680 k( 152) = ( 0.0400000 0.0122955 0.0075464), wk = 0.0032680 k( 153) = ( 0.0200000 0.0061478 0.0037732), wk = 0.0032680 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 155) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 156) = ( 0.0063736 -0.0093878 -0.0184877), wk = 0.0032680 k( 157) = ( 0.0127472 -0.0187755 -0.0369755), wk = 0.0032680 k( 158) = ( 0.0191207 -0.0281633 -0.0554632), wk = 0.0032680 k( 159) = ( 0.0254943 -0.0375510 -0.0739510), wk = 0.0032680 k( 160) = ( 0.0318679 -0.0469388 -0.0924387), wk = 0.0032680 k( 161) = ( 0.0382415 -0.0563265 -0.1109265), wk = 0.0032680 k( 162) = ( 0.0446151 -0.0657143 -0.1294142), wk = 0.0032680 k( 163) = ( 0.0509886 -0.0751021 -0.1479019), wk = 0.0032680 k( 164) = ( 0.0573622 -0.0844898 -0.1663897), wk = 0.0032680 k( 165) = ( 0.0637358 -0.0938776 -0.1848774), wk = 0.0032680 k( 166) = ( 0.0701094 -0.1032653 -0.2033652), wk = 0.0032680 k( 167) = ( 0.0764830 -0.1126531 -0.2218529), wk = 0.0032680 k( 168) = ( 0.0828565 -0.1220408 -0.2403407), wk = 0.0032680 k( 169) = ( 0.0892301 -0.1314286 -0.2588284), wk = 0.0032680 k( 170) = ( 0.0956037 -0.1408163 -0.2773161), wk = 0.0032680 k( 171) = ( 0.1019773 -0.1502041 -0.2958039), wk = 0.0032680 k( 172) = ( 0.1083509 -0.1595919 -0.3142916), wk = 0.0032680 k( 173) = ( 0.1147244 -0.1689796 -0.3327794), wk = 0.0032680 k( 174) = ( 0.1210980 -0.1783674 -0.3512671), wk = 0.0032680 k( 175) = ( 0.1274716 -0.1877551 -0.3697549), wk = 0.0032680 k( 176) = ( 0.1338452 -0.1971429 -0.3882426), wk = 0.0032680 k( 177) = ( 0.1402188 -0.2065306 -0.4067303), wk = 0.0032680 k( 178) = ( 0.1465923 -0.2159184 -0.4252181), wk = 0.0032680 k( 179) = ( 0.1529659 -0.2253062 -0.4437058), wk = 0.0032680 k( 180) = ( 0.1593395 -0.2346939 -0.4621936), wk = 0.0032680 k( 181) = ( 0.1657131 -0.2440817 -0.4806813), wk = 0.0032680 k( 182) = ( 0.1720867 -0.2534694 -0.4991691), wk = 0.0032680 k( 183) = ( 0.1784602 -0.2628572 -0.5176568), wk = 0.0032680 k( 184) = ( 0.1848338 -0.2722449 -0.5361445), wk = 0.0032680 k( 185) = ( 0.1912074 -0.2816327 -0.5546323), wk = 0.0032680 k( 186) = ( 0.1975810 -0.2910204 -0.5731200), wk = 0.0032680 k( 187) = ( 0.2039546 -0.3004082 -0.5916078), wk = 0.0032680 k( 188) = ( 0.2103281 -0.3097960 -0.6100955), wk = 0.0032680 k( 189) = ( 0.2167017 -0.3191837 -0.6285833), wk = 0.0032680 k( 190) = ( 0.2230753 -0.3285715 -0.6470710), wk = 0.0032680 k( 191) = ( 0.2294489 -0.3379592 -0.6655587), wk = 0.0032680 k( 192) = ( 0.2358225 -0.3473470 -0.6840465), wk = 0.0032680 k( 193) = ( 0.2421960 -0.3567347 -0.7025342), wk = 0.0032680 k( 194) = ( 0.2485696 -0.3661225 -0.7210220), wk = 0.0032680 k( 195) = ( 0.2549432 -0.3755103 -0.7395097), wk = 0.0032680 k( 196) = ( 0.2613168 -0.3848980 -0.7579975), wk = 0.0032680 k( 197) = ( 0.2676904 -0.3942858 -0.7764852), wk = 0.0032680 k( 198) = ( 0.2740639 -0.4036735 -0.7949729), wk = 0.0032680 k( 199) = ( 0.2804375 -0.4130613 -0.8134607), wk = 0.0032680 k( 200) = ( 0.2868111 -0.4224490 -0.8319484), wk = 0.0032680 k( 201) = ( 0.2931847 -0.4318368 -0.8504362), wk = 0.0032680 k( 202) = ( 0.2995583 -0.4412245 -0.8689239), wk = 0.0032680 k( 203) = ( 0.3059318 -0.4506123 -0.8874116), wk = 0.0032680 k( 204) = ( 0.3123054 -0.4600000 -0.9058994), wk = 0.0032680 k( 205) = ( 0.3186790 -0.4693878 -0.9243871), wk = 0.0032680 k( 206) = ( 0.3250526 -0.4787756 -0.9428749), wk = 0.0032680 k( 207) = ( 0.3314261 -0.4881633 -0.9613626), wk = 0.0032680 k( 208) = ( 0.3377997 -0.4975511 -0.9798504), wk = 0.0032680 k( 209) = ( 0.3441733 -0.5069388 -0.9983381), wk = 0.0032680 k( 210) = ( 0.6558267 -0.3532451 -0.9040080), wk = 0.0032680 k( 211) = ( 0.6495936 -0.3329675 -0.9040080), wk = 0.0032680 k( 212) = ( 0.6433606 -0.3126899 -0.9040080), wk = 0.0032680 k( 213) = ( 0.6371275 -0.2924124 -0.9040080), wk = 0.0032680 k( 214) = ( 0.6308944 -0.2721349 -0.9040080), wk = 0.0032680 k( 215) = ( 0.6246614 -0.2518573 -0.9040080), wk = 0.0032680 k( 216) = ( 0.6184283 -0.2315797 -0.9040080), wk = 0.0032680 k( 217) = ( 0.6121952 -0.2113022 -0.9040080), wk = 0.0032680 k( 218) = ( 0.6059621 -0.1910246 -0.9040080), wk = 0.0032680 k( 219) = ( 0.5997291 -0.1707471 -0.9040080), wk = 0.0032680 k( 220) = ( 0.5934960 -0.1504695 -0.9040080), wk = 0.0032680 k( 221) = ( 0.5872629 -0.1301920 -0.9040080), wk = 0.0032680 k( 222) = ( 0.5810299 -0.1099144 -0.9040080), wk = 0.0032680 k( 223) = ( 0.5747968 -0.0896369 -0.9040080), wk = 0.0032680 k( 224) = ( 0.5685637 -0.0693593 -0.9040080), wk = 0.0032680 k( 225) = ( 0.5623307 -0.0490817 -0.9040080), wk = 0.0032680 k( 226) = ( 0.5560976 -0.0288042 -0.9040080), wk = 0.0032680 k( 227) = ( 0.5498645 -0.0085266 -0.9040080), wk = 0.0032680 k( 228) = ( 0.5436315 0.0117509 -0.9040080), wk = 0.0032680 k( 229) = ( 0.5373984 0.0320285 -0.9040080), wk = 0.0032680 k( 230) = ( 0.5311653 0.0523060 -0.9040080), wk = 0.0032680 k( 231) = ( 0.5249323 0.0725836 -0.9040080), wk = 0.0032680 k( 232) = ( 0.5186992 0.0928611 -0.9040080), wk = 0.0032680 k( 233) = ( 0.5124661 0.1131387 -0.9040080), wk = 0.0032680 k( 234) = ( 0.5062331 0.1334162 -0.9040080), wk = 0.0032680 k( 235) = ( 0.5000000 0.1536938 -0.9040080), wk = 0.0032680 k( 236) = ( 0.5000000 0.1536938 -0.9040080), wk = 0.0032680 k( 237) = ( 0.5173141 0.1590159 -0.8935269), wk = 0.0032680 k( 238) = ( 0.5346281 0.1643380 -0.8830458), wk = 0.0032680 k( 239) = ( 0.5519422 0.1696602 -0.8725647), wk = 0.0032680 k( 240) = ( 0.5692563 0.1749823 -0.8620836), wk = 0.0032680 k( 241) = ( 0.5865704 0.1803044 -0.8516024), wk = 0.0032680 k( 242) = ( 0.6038845 0.1856266 -0.8411213), wk = 0.0032680 k( 243) = ( 0.6211985 0.1909487 -0.8306402), wk = 0.0032680 k( 244) = ( 0.6385126 0.1962708 -0.8201591), wk = 0.0032680 k( 245) = ( 0.6558267 0.2015930 -0.8096779), wk = 0.0032680 k( 246) = ( 0.6558267 0.2015930 -0.8096779), wk = 0.0032680 k( 247) = ( 0.6521165 0.2004525 -0.7881539), wk = 0.0032680 k( 248) = ( 0.6484064 0.1993120 -0.7666300), wk = 0.0032680 k( 249) = ( 0.6446962 0.1981716 -0.7451060), wk = 0.0032680 k( 250) = ( 0.6409860 0.1970311 -0.7235819), wk = 0.0032680 k( 251) = ( 0.6372759 0.1958907 -0.7020579), wk = 0.0032680 k( 252) = ( 0.6335657 0.1947502 -0.6805339), wk = 0.0032680 k( 253) = ( 0.6298556 0.1936098 -0.6590099), wk = 0.0032680 k( 254) = ( 0.6261454 0.1924693 -0.6374859), wk = 0.0032680 k( 255) = ( 0.6224352 0.1913288 -0.6159619), wk = 0.0032680 k( 256) = ( 0.6187251 0.1901884 -0.5944379), wk = 0.0032680 k( 257) = ( 0.6150149 0.1890479 -0.5729139), wk = 0.0032680 k( 258) = ( 0.6113048 0.1879075 -0.5513899), wk = 0.0032680 k( 259) = ( 0.6075946 0.1867670 -0.5298659), wk = 0.0032680 k( 260) = ( 0.6038845 0.1856266 -0.5083420), wk = 0.0032680 k( 261) = ( 0.6001743 0.1844861 -0.4868179), wk = 0.0032680 k( 262) = ( 0.5964641 0.1833457 -0.4652939), wk = 0.0032680 k( 263) = ( 0.5927540 0.1822052 -0.4437699), wk = 0.0032680 k( 264) = ( 0.5890438 0.1810647 -0.4222459), wk = 0.0032680 k( 265) = ( 0.5853337 0.1799243 -0.4007219), wk = 0.0032680 k( 266) = ( 0.5816235 0.1787838 -0.3791979), wk = 0.0032680 k( 267) = ( 0.5779133 0.1776434 -0.3576739), wk = 0.0032680 k( 268) = ( 0.5742032 0.1765029 -0.3361499), wk = 0.0032680 k( 269) = ( 0.5704930 0.1753625 -0.3146259), wk = 0.0032680 k( 270) = ( 0.5667829 0.1742220 -0.2931019), wk = 0.0032680 k( 271) = ( 0.5630727 0.1730815 -0.2715779), wk = 0.0032680 k( 272) = ( 0.5593626 0.1719411 -0.2500539), wk = 0.0032680 k( 273) = ( 0.5556524 0.1708006 -0.2285299), wk = 0.0032680 k( 274) = ( 0.5519422 0.1696602 -0.2070059), wk = 0.0032680 k( 275) = ( 0.5482321 0.1685197 -0.1854819), wk = 0.0032680 k( 276) = ( 0.5445219 0.1673793 -0.1639579), wk = 0.0032680 k( 277) = ( 0.5408118 0.1662388 -0.1424339), wk = 0.0032680 k( 278) = ( 0.5371016 0.1650983 -0.1209099), wk = 0.0032680 k( 279) = ( 0.5333914 0.1639579 -0.0993859), wk = 0.0032680 k( 280) = ( 0.5296813 0.1628174 -0.0778619), wk = 0.0032680 k( 281) = ( 0.5259711 0.1616770 -0.0563379), wk = 0.0032680 k( 282) = ( 0.5222610 0.1605365 -0.0348139), wk = 0.0032680 k( 283) = ( 0.5185508 0.1593961 -0.0132899), wk = 0.0032680 k( 284) = ( 0.5148406 0.1582556 0.0082341), wk = 0.0032680 k( 285) = ( 0.5111305 0.1571151 0.0297581), wk = 0.0032680 k( 286) = ( 0.5074203 0.1559747 0.0512821), wk = 0.0032680 k( 287) = ( 0.5037102 0.1548342 0.0728061), wk = 0.0032680 k( 288) = ( 0.5000000 0.1536938 0.0943301), wk = 0.0032680 k( 289) = ( 0.5000000 -0.7364587 -0.4520040), wk = 0.0032680 k( 290) = ( 0.5183326 -0.7274178 -0.4464552), wk = 0.0032680 k( 291) = ( 0.5366651 -0.7183770 -0.4409064), wk = 0.0032680 k( 292) = ( 0.5549977 -0.7093362 -0.4353575), wk = 0.0032680 k( 293) = ( 0.5733302 -0.7002954 -0.4298087), wk = 0.0032680 k( 294) = ( 0.5916628 -0.6912546 -0.4242599), wk = 0.0032680 k( 295) = ( 0.6099953 -0.6822138 -0.4187110), wk = 0.0032680 k( 296) = ( 0.6283279 -0.6731730 -0.4131622), wk = 0.0032680 k( 297) = ( 0.6466604 -0.6641322 -0.4076134), wk = 0.0032680 k( 298) = ( 0.6649930 -0.6550914 -0.4020646), wk = 0.0032680 k( 299) = ( 0.6833255 -0.6460505 -0.3965157), wk = 0.0032680 k( 300) = ( 0.7016581 -0.6370097 -0.3909669), wk = 0.0032680 k( 301) = ( 0.7199906 -0.6279689 -0.3854181), wk = 0.0032680 k( 302) = ( 0.7383232 -0.6189281 -0.3798692), wk = 0.0032680 k( 303) = ( 0.7566557 -0.6098873 -0.3743204), wk = 0.0032680 k( 304) = ( 0.7749883 -0.6008465 -0.3687716), wk = 0.0032680 k( 305) = ( 0.7933208 -0.5918057 -0.3632228), wk = 0.0032680 k( 306) = ( 0.8116534 -0.5827649 -0.3576739), wk = 0.0032680 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 2) = ( 0.0108696 0.0000000 0.0000000), wk = 0.0032680 k( 3) = ( 0.0217391 0.0000000 0.0000000), wk = 0.0032680 k( 4) = ( 0.0326087 0.0000000 0.0000000), wk = 0.0032680 k( 5) = ( 0.0434783 0.0000000 0.0000000), wk = 0.0032680 k( 6) = ( 0.0543478 -0.0000000 0.0000000), wk = 0.0032680 k( 7) = ( 0.0652174 0.0000000 0.0000000), wk = 0.0032680 k( 8) = ( 0.0760870 0.0000000 0.0000000), wk = 0.0032680 k( 9) = ( 0.0869565 0.0000000 0.0000000), wk = 0.0032680 k( 10) = ( 0.0978261 -0.0000000 0.0000000), wk = 0.0032680 k( 11) = ( 0.1086957 -0.0000000 0.0000000), wk = 0.0032680 k( 12) = ( 0.1195652 -0.0000000 0.0000000), wk = 0.0032680 k( 13) = ( 0.1304348 0.0000000 0.0000000), wk = 0.0032680 k( 14) = ( 0.1413043 0.0000000 0.0000000), wk = 0.0032680 k( 15) = ( 0.1521739 0.0000000 0.0000000), wk = 0.0032680 k( 16) = ( 0.1630435 0.0000000 0.0000000), wk = 0.0032680 k( 17) = ( 0.1739130 0.0000000 0.0000000), wk = 0.0032680 k( 18) = ( 0.1847826 -0.0000000 0.0000000), wk = 0.0032680 k( 19) = ( 0.1956522 -0.0000000 0.0000000), wk = 0.0032680 k( 20) = ( 0.2065217 0.0000000 0.0000000), wk = 0.0032680 k( 21) = ( 0.2173913 -0.0000000 0.0000000), wk = 0.0032680 k( 22) = ( 0.2282609 -0.0000000 0.0000000), wk = 0.0032680 k( 23) = ( 0.2391304 0.0000000 0.0000000), wk = 0.0032680 k( 24) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0032680 k( 25) = ( 0.2608696 -0.0000000 0.0000000), wk = 0.0032680 k( 26) = ( 0.2717391 0.0000000 0.0000000), wk = 0.0032680 k( 27) = ( 0.2826087 0.0000000 0.0000000), wk = 0.0032680 k( 28) = ( 0.2934783 -0.0000000 0.0000000), wk = 0.0032680 k( 29) = ( 0.3043478 0.0000000 0.0000000), wk = 0.0032680 k( 30) = ( 0.3152174 0.0000000 0.0000000), wk = 0.0032680 k( 31) = ( 0.3260870 0.0000000 0.0000000), wk = 0.0032680 k( 32) = ( 0.3369565 0.0000000 0.0000000), wk = 0.0032680 k( 33) = ( 0.3478261 -0.0000000 0.0000000), wk = 0.0032680 k( 34) = ( 0.3586956 -0.0000000 0.0000000), wk = 0.0032680 k( 35) = ( 0.3695652 -0.0000000 0.0000000), wk = 0.0032680 k( 36) = ( 0.3804348 0.0000000 0.0000000), wk = 0.0032680 k( 37) = ( 0.3913044 -0.0000000 0.0000000), wk = 0.0032680 k( 38) = ( 0.4021739 -0.0000000 0.0000000), wk = 0.0032680 k( 39) = ( 0.4130435 0.0000000 0.0000000), wk = 0.0032680 k( 40) = ( 0.4239130 -0.0000000 0.0000000), wk = 0.0032680 k( 41) = ( 0.4347826 0.0000000 0.0000000), wk = 0.0032680 k( 42) = ( 0.4456522 0.0000000 0.0000000), wk = 0.0032680 k( 43) = ( 0.4565217 -0.0000000 0.0000000), wk = 0.0032680 k( 44) = ( 0.4673913 0.0000000 0.0000000), wk = 0.0032680 k( 45) = ( 0.4782609 0.0000000 0.0000000), wk = 0.0032680 k( 46) = ( 0.4891304 -0.0000000 0.0000000), wk = 0.0032680 k( 47) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0032680 k( 48) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0032680 k( 49) = ( 0.5000000 0.0062782 -0.0062782), wk = 0.0032680 k( 50) = ( 0.5000000 0.0125564 -0.0125564), wk = 0.0032680 k( 51) = ( 0.5000000 0.0188347 -0.0188347), wk = 0.0032680 k( 52) = ( 0.5000000 0.0251129 -0.0251129), wk = 0.0032680 k( 53) = ( 0.5000000 0.0313911 -0.0313911), wk = 0.0032680 k( 54) = ( 0.5000000 0.0376693 -0.0376693), wk = 0.0032680 k( 55) = ( 0.5000000 0.0439476 -0.0439475), wk = 0.0032680 k( 56) = ( 0.5000000 0.0502258 -0.0502258), wk = 0.0032680 k( 57) = ( 0.5000000 0.0565040 -0.0565040), wk = 0.0032680 k( 58) = ( 0.5000000 0.0627822 -0.0627822), wk = 0.0032680 k( 59) = ( 0.5000000 0.0690604 -0.0690604), wk = 0.0032680 k( 60) = ( 0.5000000 0.0753387 -0.0753386), wk = 0.0032680 k( 61) = ( 0.5000000 0.0816169 -0.0816169), wk = 0.0032680 k( 62) = ( 0.5000000 0.0878951 -0.0878951), wk = 0.0032680 k( 63) = ( 0.5000000 0.0941733 -0.0941733), wk = 0.0032680 k( 64) = ( 0.5000000 0.1004515 -0.1004515), wk = 0.0032680 k( 65) = ( 0.5000000 0.1067298 -0.1067298), wk = 0.0032680 k( 66) = ( 0.5000000 0.1130080 -0.1130080), wk = 0.0032680 k( 67) = ( 0.5000000 0.1192862 -0.1192862), wk = 0.0032680 k( 68) = ( 0.5000000 0.1255644 -0.1255644), wk = 0.0032680 k( 69) = ( 0.5000000 0.1318426 -0.1318426), wk = 0.0032680 k( 70) = ( 0.5000000 0.1381209 -0.1381209), wk = 0.0032680 k( 71) = ( 0.5000000 0.1443991 -0.1443991), wk = 0.0032680 k( 72) = ( 0.5000000 0.1506773 -0.1506773), wk = 0.0032680 k( 73) = ( 0.5000000 0.1569555 -0.1569555), wk = 0.0032680 k( 74) = ( 0.5000000 0.1632337 -0.1632337), wk = 0.0032680 k( 75) = ( 0.5000000 0.1695120 -0.1695120), wk = 0.0032680 k( 76) = ( 0.5000000 0.1757902 -0.1757902), wk = 0.0032680 k( 77) = ( 0.5000000 0.1820684 -0.1820684), wk = 0.0032680 k( 78) = ( 0.5000000 0.1883466 -0.1883466), wk = 0.0032680 k( 79) = ( 0.8116534 0.5000000 0.1883466), wk = 0.0032680 k( 80) = ( 0.8052931 0.5000000 0.1947069), wk = 0.0032680 k( 81) = ( 0.7989328 0.5000000 0.2010672), wk = 0.0032680 k( 82) = ( 0.7925726 0.5000000 0.2074275), wk = 0.0032680 k( 83) = ( 0.7862123 0.5000000 0.2137877), wk = 0.0032680 k( 84) = ( 0.7798520 0.5000000 0.2201480), wk = 0.0032680 k( 85) = ( 0.7734917 0.5000000 0.2265083), wk = 0.0032680 k( 86) = ( 0.7671315 0.5000000 0.2328685), wk = 0.0032680 k( 87) = ( 0.7607712 0.5000000 0.2392288), wk = 0.0032680 k( 88) = ( 0.7544109 0.5000000 0.2455891), wk = 0.0032680 k( 89) = ( 0.7480506 0.5000000 0.2519494), wk = 0.0032680 k( 90) = ( 0.7416904 0.5000000 0.2583096), wk = 0.0032680 k( 91) = ( 0.7353301 0.5000000 0.2646699), wk = 0.0032680 k( 92) = ( 0.7289698 0.5000000 0.2710302), wk = 0.0032680 k( 93) = ( 0.7226096 0.5000000 0.2773905), wk = 0.0032680 k( 94) = ( 0.7162493 0.5000000 0.2837507), wk = 0.0032680 k( 95) = ( 0.7098890 0.5000000 0.2901110), wk = 0.0032680 k( 96) = ( 0.7035287 0.5000000 0.2964713), wk = 0.0032680 k( 97) = ( 0.6971685 0.5000000 0.3028315), wk = 0.0032680 k( 98) = ( 0.6908082 0.5000000 0.3091918), wk = 0.0032680 k( 99) = ( 0.6844479 0.5000000 0.3155521), wk = 0.0032680 k( 100) = ( 0.6780876 0.5000000 0.3219124), wk = 0.0032680 k( 101) = ( 0.6717274 0.5000000 0.3282726), wk = 0.0032680 k( 102) = ( 0.6653671 0.5000000 0.3346329), wk = 0.0032680 k( 103) = ( 0.6590068 0.5000000 0.3409932), wk = 0.0032680 k( 104) = ( 0.6526466 0.5000000 0.3473535), wk = 0.0032680 k( 105) = ( 0.6462863 0.5000000 0.3537137), wk = 0.0032680 k( 106) = ( 0.6399260 0.5000000 0.3600740), wk = 0.0032680 k( 107) = ( 0.6335657 0.5000000 0.3664343), wk = 0.0032680 k( 108) = ( 0.6272055 0.5000000 0.3727945), wk = 0.0032680 k( 109) = ( 0.6208452 0.5000000 0.3791548), wk = 0.0032680 k( 110) = ( 0.6144849 0.5000000 0.3855151), wk = 0.0032680 k( 111) = ( 0.6081246 0.5000000 0.3918754), wk = 0.0032680 k( 112) = ( 0.6017644 0.5000000 0.3982356), wk = 0.0032680 k( 113) = ( 0.5954041 0.5000000 0.4045959), wk = 0.0032680 k( 114) = ( 0.5890438 0.5000000 0.4109562), wk = 0.0032680 k( 115) = ( 0.5826836 0.5000000 0.4173165), wk = 0.0032680 k( 116) = ( 0.5763233 0.5000000 0.4236767), wk = 0.0032680 k( 117) = ( 0.5699630 0.5000000 0.4300370), wk = 0.0032680 k( 118) = ( 0.5636027 0.5000000 0.4363973), wk = 0.0032680 k( 119) = ( 0.5572425 0.5000000 0.4427575), wk = 0.0032680 k( 120) = ( 0.5508822 0.5000000 0.4491178), wk = 0.0032680 k( 121) = ( 0.5445219 0.5000000 0.4554781), wk = 0.0032680 k( 122) = ( 0.5381616 0.5000000 0.4618384), wk = 0.0032680 k( 123) = ( 0.5318014 0.5000000 0.4681986), wk = 0.0032680 k( 124) = ( 0.5254411 0.5000000 0.4745589), wk = 0.0032680 k( 125) = ( 0.5190808 0.5000000 0.4809192), wk = 0.0032680 k( 126) = ( 0.5127206 0.5000000 0.4872795), wk = 0.0032680 k( 127) = ( 0.5063603 0.5000000 0.4936397), wk = 0.0032680 k( 128) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 k( 129) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 k( 130) = ( 0.4800000 0.4800000 0.4800000), wk = 0.0032680 k( 131) = ( 0.4600000 0.4600000 0.4600000), wk = 0.0032680 k( 132) = ( 0.4400000 0.4400000 0.4400000), wk = 0.0032680 k( 133) = ( 0.4200000 0.4200000 0.4200000), wk = 0.0032680 k( 134) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0032680 k( 135) = ( 0.3800000 0.3800000 0.3800000), wk = 0.0032680 k( 136) = ( 0.3600000 0.3600000 0.3600000), wk = 0.0032680 k( 137) = ( 0.3400000 0.3400000 0.3400000), wk = 0.0032680 k( 138) = ( 0.3200000 0.3200000 0.3200000), wk = 0.0032680 k( 139) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0032680 k( 140) = ( 0.2800000 0.2800000 0.2800000), wk = 0.0032680 k( 141) = ( 0.2600000 0.2600000 0.2600000), wk = 0.0032680 k( 142) = ( 0.2400000 0.2400000 0.2400000), wk = 0.0032680 k( 143) = ( 0.2200000 0.2200000 0.2200000), wk = 0.0032680 k( 144) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0032680 k( 145) = ( 0.1800000 0.1800000 0.1800000), wk = 0.0032680 k( 146) = ( 0.1600000 0.1600000 0.1600000), wk = 0.0032680 k( 147) = ( 0.1400000 0.1400000 0.1400000), wk = 0.0032680 k( 148) = ( 0.1200000 0.1200000 0.1200000), wk = 0.0032680 k( 149) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0032680 k( 150) = ( 0.0800000 0.0800000 0.0800000), wk = 0.0032680 k( 151) = ( 0.0600000 0.0600000 0.0600000), wk = 0.0032680 k( 152) = ( 0.0400000 0.0400000 0.0400000), wk = 0.0032680 k( 153) = ( 0.0200000 0.0200000 0.0200000), wk = 0.0032680 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 155) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 156) = ( 0.0063736 -0.0000000 -0.0063736), wk = 0.0032680 k( 157) = ( 0.0127472 -0.0000000 -0.0127472), wk = 0.0032680 k( 158) = ( 0.0191207 -0.0000000 -0.0191207), wk = 0.0032680 k( 159) = ( 0.0254943 -0.0000000 -0.0254943), wk = 0.0032680 k( 160) = ( 0.0318679 -0.0000000 -0.0318679), wk = 0.0032680 k( 161) = ( 0.0382415 -0.0000000 -0.0382415), wk = 0.0032680 k( 162) = ( 0.0446151 0.0000000 -0.0446151), wk = 0.0032680 k( 163) = ( 0.0509886 -0.0000000 -0.0509886), wk = 0.0032680 k( 164) = ( 0.0573622 0.0000000 -0.0573622), wk = 0.0032680 k( 165) = ( 0.0637358 -0.0000000 -0.0637358), wk = 0.0032680 k( 166) = ( 0.0701094 0.0000000 -0.0701094), wk = 0.0032680 k( 167) = ( 0.0764830 -0.0000000 -0.0764830), wk = 0.0032680 k( 168) = ( 0.0828565 -0.0000000 -0.0828565), wk = 0.0032680 k( 169) = ( 0.0892301 0.0000000 -0.0892301), wk = 0.0032680 k( 170) = ( 0.0956037 0.0000000 -0.0956037), wk = 0.0032680 k( 171) = ( 0.1019773 -0.0000000 -0.1019773), wk = 0.0032680 k( 172) = ( 0.1083509 0.0000000 -0.1083509), wk = 0.0032680 k( 173) = ( 0.1147244 0.0000000 -0.1147244), wk = 0.0032680 k( 174) = ( 0.1210980 0.0000000 -0.1210980), wk = 0.0032680 k( 175) = ( 0.1274716 -0.0000000 -0.1274716), wk = 0.0032680 k( 176) = ( 0.1338452 0.0000000 -0.1338452), wk = 0.0032680 k( 177) = ( 0.1402188 0.0000000 -0.1402188), wk = 0.0032680 k( 178) = ( 0.1465923 -0.0000000 -0.1465923), wk = 0.0032680 k( 179) = ( 0.1529659 -0.0000000 -0.1529659), wk = 0.0032680 k( 180) = ( 0.1593395 0.0000000 -0.1593395), wk = 0.0032680 k( 181) = ( 0.1657131 -0.0000000 -0.1657131), wk = 0.0032680 k( 182) = ( 0.1720867 -0.0000000 -0.1720867), wk = 0.0032680 k( 183) = ( 0.1784602 0.0000000 -0.1784602), wk = 0.0032680 k( 184) = ( 0.1848338 0.0000000 -0.1848338), wk = 0.0032680 k( 185) = ( 0.1912074 0.0000000 -0.1912074), wk = 0.0032680 k( 186) = ( 0.1975810 -0.0000000 -0.1975810), wk = 0.0032680 k( 187) = ( 0.2039546 -0.0000000 -0.2039546), wk = 0.0032680 k( 188) = ( 0.2103281 0.0000000 -0.2103281), wk = 0.0032680 k( 189) = ( 0.2167017 0.0000000 -0.2167017), wk = 0.0032680 k( 190) = ( 0.2230753 -0.0000000 -0.2230753), wk = 0.0032680 k( 191) = ( 0.2294489 0.0000000 -0.2294489), wk = 0.0032680 k( 192) = ( 0.2358225 0.0000000 -0.2358225), wk = 0.0032680 k( 193) = ( 0.2421960 0.0000000 -0.2421960), wk = 0.0032680 k( 194) = ( 0.2485696 0.0000000 -0.2485696), wk = 0.0032680 k( 195) = ( 0.2549432 -0.0000000 -0.2549432), wk = 0.0032680 k( 196) = ( 0.2613168 -0.0000000 -0.2613168), wk = 0.0032680 k( 197) = ( 0.2676904 0.0000000 -0.2676904), wk = 0.0032680 k( 198) = ( 0.2740639 0.0000000 -0.2740639), wk = 0.0032680 k( 199) = ( 0.2804375 0.0000000 -0.2804375), wk = 0.0032680 k( 200) = ( 0.2868111 0.0000000 -0.2868111), wk = 0.0032680 k( 201) = ( 0.2931847 0.0000000 -0.2931847), wk = 0.0032680 k( 202) = ( 0.2995583 0.0000000 -0.2995582), wk = 0.0032680 k( 203) = ( 0.3059318 0.0000000 -0.3059318), wk = 0.0032680 k( 204) = ( 0.3123054 -0.0000000 -0.3123054), wk = 0.0032680 k( 205) = ( 0.3186790 0.0000000 -0.3186790), wk = 0.0032680 k( 206) = ( 0.3250526 0.0000000 -0.3250526), wk = 0.0032680 k( 207) = ( 0.3314261 -0.0000000 -0.3314261), wk = 0.0032680 k( 208) = ( 0.3377997 0.0000000 -0.3377997), wk = 0.0032680 k( 209) = ( 0.3441733 0.0000000 -0.3441733), wk = 0.0032680 k( 210) = ( 0.6558267 0.3441733 0.0000000), wk = 0.0032680 k( 211) = ( 0.6495936 0.3504064 0.0000000), wk = 0.0032680 k( 212) = ( 0.6433606 0.3566395 0.0000000), wk = 0.0032680 k( 213) = ( 0.6371275 0.3628725 0.0000000), wk = 0.0032680 k( 214) = ( 0.6308944 0.3691056 0.0000000), wk = 0.0032680 k( 215) = ( 0.6246614 0.3753386 0.0000000), wk = 0.0032680 k( 216) = ( 0.6184283 0.3815717 0.0000000), wk = 0.0032680 k( 217) = ( 0.6121952 0.3878048 0.0000000), wk = 0.0032680 k( 218) = ( 0.6059621 0.3940379 0.0000000), wk = 0.0032680 k( 219) = ( 0.5997291 0.4002709 0.0000000), wk = 0.0032680 k( 220) = ( 0.5934960 0.4065040 0.0000000), wk = 0.0032680 k( 221) = ( 0.5872629 0.4127371 0.0000000), wk = 0.0032680 k( 222) = ( 0.5810299 0.4189701 0.0000000), wk = 0.0032680 k( 223) = ( 0.5747968 0.4252032 0.0000000), wk = 0.0032680 k( 224) = ( 0.5685637 0.4314363 0.0000000), wk = 0.0032680 k( 225) = ( 0.5623307 0.4376693 0.0000000), wk = 0.0032680 k( 226) = ( 0.5560976 0.4439024 0.0000000), wk = 0.0032680 k( 227) = ( 0.5498645 0.4501355 0.0000000), wk = 0.0032680 k( 228) = ( 0.5436315 0.4563685 0.0000000), wk = 0.0032680 k( 229) = ( 0.5373984 0.4626016 0.0000000), wk = 0.0032680 k( 230) = ( 0.5311653 0.4688347 0.0000000), wk = 0.0032680 k( 231) = ( 0.5249323 0.4750677 0.0000000), wk = 0.0032680 k( 232) = ( 0.5186992 0.4813008 0.0000000), wk = 0.0032680 k( 233) = ( 0.5124661 0.4875339 0.0000000), wk = 0.0032680 k( 234) = ( 0.5062331 0.4937669 0.0000000), wk = 0.0032680 k( 235) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032680 k( 236) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032680 k( 237) = ( 0.5173141 0.5173141 0.0209274), wk = 0.0032680 k( 238) = ( 0.5346281 0.5346281 0.0418548), wk = 0.0032680 k( 239) = ( 0.5519422 0.5519422 0.0627822), wk = 0.0032680 k( 240) = ( 0.5692563 0.5692563 0.0837096), wk = 0.0032680 k( 241) = ( 0.5865704 0.5865704 0.1046370), wk = 0.0032680 k( 242) = ( 0.6038845 0.6038845 0.1255644), wk = 0.0032680 k( 243) = ( 0.6211985 0.6211985 0.1464918), wk = 0.0032680 k( 244) = ( 0.6385126 0.6385126 0.1674192), wk = 0.0032680 k( 245) = ( 0.6558267 0.6558267 0.1883466), wk = 0.0032680 k( 246) = ( 0.6558267 0.6558267 0.1883466), wk = 0.0032680 k( 247) = ( 0.6521165 0.6521165 0.1957670), wk = 0.0032680 k( 248) = ( 0.6484064 0.6484064 0.2031873), wk = 0.0032680 k( 249) = ( 0.6446962 0.6446962 0.2106076), wk = 0.0032680 k( 250) = ( 0.6409860 0.6409860 0.2180279), wk = 0.0032680 k( 251) = ( 0.6372759 0.6372759 0.2254482), wk = 0.0032680 k( 252) = ( 0.6335657 0.6335657 0.2328685), wk = 0.0032680 k( 253) = ( 0.6298556 0.6298556 0.2402889), wk = 0.0032680 k( 254) = ( 0.6261454 0.6261454 0.2477092), wk = 0.0032680 k( 255) = ( 0.6224352 0.6224352 0.2551295), wk = 0.0032680 k( 256) = ( 0.6187251 0.6187251 0.2625498), wk = 0.0032680 k( 257) = ( 0.6150149 0.6150149 0.2699701), wk = 0.0032680 k( 258) = ( 0.6113048 0.6113048 0.2773905), wk = 0.0032680 k( 259) = ( 0.6075946 0.6075946 0.2848108), wk = 0.0032680 k( 260) = ( 0.6038845 0.6038845 0.2922311), wk = 0.0032680 k( 261) = ( 0.6001743 0.6001743 0.2996514), wk = 0.0032680 k( 262) = ( 0.5964641 0.5964641 0.3070717), wk = 0.0032680 k( 263) = ( 0.5927540 0.5927540 0.3144920), wk = 0.0032680 k( 264) = ( 0.5890438 0.5890438 0.3219124), wk = 0.0032680 k( 265) = ( 0.5853337 0.5853337 0.3293327), wk = 0.0032680 k( 266) = ( 0.5816235 0.5816235 0.3367530), wk = 0.0032680 k( 267) = ( 0.5779133 0.5779133 0.3441733), wk = 0.0032680 k( 268) = ( 0.5742032 0.5742032 0.3515936), wk = 0.0032680 k( 269) = ( 0.5704930 0.5704930 0.3590140), wk = 0.0032680 k( 270) = ( 0.5667829 0.5667829 0.3664343), wk = 0.0032680 k( 271) = ( 0.5630727 0.5630727 0.3738546), wk = 0.0032680 k( 272) = ( 0.5593626 0.5593626 0.3812749), wk = 0.0032680 k( 273) = ( 0.5556524 0.5556524 0.3886952), wk = 0.0032680 k( 274) = ( 0.5519422 0.5519422 0.3961155), wk = 0.0032680 k( 275) = ( 0.5482321 0.5482321 0.4035359), wk = 0.0032680 k( 276) = ( 0.5445219 0.5445219 0.4109562), wk = 0.0032680 k( 277) = ( 0.5408118 0.5408118 0.4183765), wk = 0.0032680 k( 278) = ( 0.5371016 0.5371016 0.4257968), wk = 0.0032680 k( 279) = ( 0.5333914 0.5333914 0.4332171), wk = 0.0032680 k( 280) = ( 0.5296813 0.5296813 0.4406375), wk = 0.0032680 k( 281) = ( 0.5259711 0.5259711 0.4480578), wk = 0.0032680 k( 282) = ( 0.5222610 0.5222610 0.4554781), wk = 0.0032680 k( 283) = ( 0.5185508 0.5185508 0.4628984), wk = 0.0032680 k( 284) = ( 0.5148406 0.5148406 0.4703187), wk = 0.0032680 k( 285) = ( 0.5111305 0.5111305 0.4777390), wk = 0.0032680 k( 286) = ( 0.5074203 0.5074203 0.4851594), wk = 0.0032680 k( 287) = ( 0.5037102 0.5037102 0.4925797), wk = 0.0032680 k( 288) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 k( 289) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0032680 k( 290) = ( 0.5183326 0.0202455 0.0202455), wk = 0.0032680 k( 291) = ( 0.5366651 0.0404910 0.0404910), wk = 0.0032680 k( 292) = ( 0.5549977 0.0607365 0.0607365), wk = 0.0032680 k( 293) = ( 0.5733302 0.0809820 0.0809820), wk = 0.0032680 k( 294) = ( 0.5916628 0.1012275 0.1012275), wk = 0.0032680 k( 295) = ( 0.6099953 0.1214729 0.1214729), wk = 0.0032680 k( 296) = ( 0.6283279 0.1417184 0.1417184), wk = 0.0032680 k( 297) = ( 0.6466604 0.1619639 0.1619639), wk = 0.0032680 k( 298) = ( 0.6649930 0.1822094 0.1822094), wk = 0.0032680 k( 299) = ( 0.6833255 0.2024549 0.2024549), wk = 0.0032680 k( 300) = ( 0.7016581 0.2227004 0.2227004), wk = 0.0032680 k( 301) = ( 0.7199906 0.2429459 0.2429459), wk = 0.0032680 k( 302) = ( 0.7383232 0.2631914 0.2631914), wk = 0.0032680 k( 303) = ( 0.7566557 0.2834369 0.2834369), wk = 0.0032680 k( 304) = ( 0.7749883 0.3036823 0.3036823), wk = 0.0032680 k( 305) = ( 0.7933208 0.3239278 0.3239278), wk = 0.0032680 k( 306) = ( 0.8116534 0.3441733 0.3441733), wk = 0.0032680 Dense grid: 87739 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 626, 34) NL pseudopotentials 0.36 Mb ( 313, 76) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.02 Mb ( 2438) G-vector shells 0.01 Mb ( 1963) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.30 Mb ( 626, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.08 Mb ( 76, 2, 34) The potential is recalculated from file : ./LiYSe2.save/charge-density.dat Starting wfc are 52 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.3 secs Computing kpt #: 2 total cpu time spent up to now is 4.2 secs Computing kpt #: 3 total cpu time spent up to now is 5.0 secs Computing kpt #: 4 total cpu time spent up to now is 5.9 secs Computing kpt #: 5 total cpu time spent up to now is 6.8 secs Computing kpt #: 6 total cpu time spent up to now is 7.7 secs Computing kpt #: 7 total cpu time spent up to now is 8.6 secs Computing kpt #: 8 total cpu time spent up to now is 9.5 secs Computing kpt #: 9 total cpu time spent up to now is 10.5 secs Computing kpt #: 10 total cpu time spent up to now is 11.7 secs Computing kpt #: 11 total cpu time spent up to now is 12.7 secs Computing kpt #: 12 total cpu time spent up to now is 13.6 secs Computing kpt #: 13 total cpu time spent up to now is 14.6 secs Computing kpt #: 14 total cpu time spent up to now is 15.5 secs Computing kpt #: 15 total cpu time spent up to now is 16.5 secs Computing kpt #: 16 total cpu time spent up to now is 17.4 secs Computing kpt #: 17 total cpu time spent up to now is 18.3 secs Computing kpt #: 18 total cpu time spent up to now is 19.3 secs Computing kpt #: 19 total cpu time spent up to now is 20.2 secs Computing kpt #: 20 total cpu time spent up to now is 21.1 secs Computing kpt #: 21 total cpu time spent up to now is 22.0 secs Computing kpt #: 22 total cpu time spent up to now is 23.0 secs Computing kpt #: 23 total cpu time spent up to now is 23.9 secs Computing kpt #: 24 total cpu time spent up to now is 25.0 secs Computing kpt #: 25 total cpu time spent up to now is 26.2 secs Computing kpt #: 26 total cpu time spent up to now is 27.1 secs Computing kpt #: 27 total cpu time spent up to now is 28.3 secs Computing kpt #: 28 total cpu time spent up to now is 29.3 secs Computing kpt #: 29 total cpu time spent up to now is 30.4 secs Computing kpt #: 30 total cpu time spent up to now is 31.4 secs Computing kpt #: 31 total cpu time spent up to now is 32.5 secs Computing kpt #: 32 total cpu time spent up to now is 33.5 secs Computing kpt #: 33 total cpu time spent up to now is 34.5 secs Computing kpt #: 34 total cpu time spent up to now is 35.5 secs Computing kpt #: 35 total cpu time spent up to now is 36.5 secs Computing kpt #: 36 total cpu time spent up to now is 37.4 secs Computing kpt #: 37 total cpu time spent up to now is 38.4 secs Computing kpt #: 38 total cpu time spent up to now is 39.3 secs Computing kpt #: 39 total cpu time spent up to now is 40.2 secs Computing kpt #: 40 total cpu time spent up to now is 41.2 secs Computing kpt #: 41 total cpu time spent up to now is 42.1 secs Computing kpt #: 42 total cpu time spent up to now is 43.0 secs Computing kpt #: 43 total cpu time spent up to now is 44.0 secs Computing kpt #: 44 total cpu time spent up to now is 44.9 secs Computing kpt #: 45 total cpu time spent up to now is 45.8 secs Computing kpt #: 46 total cpu time spent up to now is 46.7 secs Computing kpt #: 47 total cpu time spent up to now is 47.6 secs Computing kpt #: 48 total cpu time spent up to now is 48.5 secs Computing kpt #: 49 total cpu time spent up to now is 49.5 secs Computing kpt #: 50 total cpu time spent up to now is 50.4 secs Computing kpt #: 51 total cpu time spent up to now is 51.3 secs Computing kpt #: 52 total cpu time spent up to now is 52.2 secs Computing kpt #: 53 total cpu time spent up to now is 53.2 secs Computing kpt #: 54 total cpu time spent up to now is 54.1 secs Computing kpt #: 55 total cpu time spent up to now is 55.0 secs Computing kpt #: 56 total cpu time spent up to now is 55.9 secs Computing kpt #: 57 total cpu time spent up to now is 56.8 secs Computing kpt #: 58 total cpu time spent up to now is 57.7 secs Computing kpt #: 59 total cpu time spent up to now is 58.6 secs Computing kpt #: 60 total cpu time spent up to now is 59.5 secs Computing kpt #: 61 total cpu time spent up to now is 60.4 secs Computing kpt #: 62 total cpu time spent up to now is 61.3 secs Computing kpt #: 63 total cpu time spent up to now is 62.2 secs Computing kpt #: 64 total cpu time spent up to now is 63.1 secs Computing kpt #: 65 total cpu time spent up to now is 64.0 secs Computing kpt #: 66 total cpu time spent up to now is 65.0 secs Computing kpt #: 67 total cpu time spent up to now is 65.9 secs Computing kpt #: 68 total cpu time spent up to now is 66.8 secs Computing kpt #: 69 total cpu time spent up to now is 67.7 secs Computing kpt #: 70 total cpu time spent up to now is 68.6 secs Computing kpt #: 71 total cpu time spent up to now is 69.5 secs Computing kpt #: 72 total cpu time spent up to now is 70.4 secs Computing kpt #: 73 total cpu time spent up to now is 71.3 secs Computing kpt #: 74 total cpu time spent up to now is 72.2 secs Computing kpt #: 75 total cpu time spent up to now is 73.1 secs Computing kpt #: 76 total cpu time spent up to now is 74.0 secs Computing kpt #: 77 total cpu time spent up to now is 74.9 secs Computing kpt #: 78 total cpu time spent up to now is 75.8 secs Computing kpt #: 79 total cpu time spent up to now is 76.8 secs Computing kpt #: 80 total cpu time spent up to now is 77.7 secs Computing kpt #: 81 total cpu time spent up to now is 78.7 secs Computing kpt #: 82 total cpu time spent up to now is 79.6 secs Computing kpt #: 83 total cpu time spent up to now is 80.5 secs Computing kpt #: 84 total cpu time spent up to now is 81.5 secs Computing kpt #: 85 total cpu time spent up to now is 82.5 secs Computing kpt #: 86 total cpu time spent up to now is 83.5 secs Computing kpt #: 87 total cpu time spent up to now is 84.4 secs Computing kpt #: 88 total cpu time spent up to now is 85.4 secs Computing kpt #: 89 total cpu time spent up to now is 86.3 secs Computing kpt #: 90 total cpu time spent up to now is 87.3 secs Computing kpt #: 91 total cpu time spent up to now is 88.2 secs Computing kpt #: 92 total cpu time spent up to now is 89.2 secs Computing kpt #: 93 total cpu time spent up to now is 90.2 secs Computing kpt #: 94 total cpu time spent up to now is 91.2 secs Computing kpt #: 95 total cpu time spent up to now is 92.2 secs Computing kpt #: 96 total cpu time spent up to now is 93.3 secs Computing kpt #: 97 total cpu time spent up to now is 94.5 secs Computing kpt #: 98 total cpu time spent up to now is 95.6 secs Computing kpt #: 99 total cpu time spent up to now is 96.8 secs Computing kpt #: 100 total cpu time spent up to now is 97.8 secs Computing kpt #: 101 total cpu time spent up to now is 98.9 secs Computing kpt #: 102 total cpu time spent up to now is 100.1 secs Computing kpt #: 103 total cpu time spent up to now is 101.2 secs Computing kpt #: 104 total cpu time spent up to now is 102.3 secs Computing kpt #: 105 total cpu time spent up to now is 103.3 secs Computing kpt #: 106 total cpu time spent up to now is 104.2 secs Computing kpt #: 107 total cpu time spent up to now is 105.1 secs Computing kpt #: 108 total cpu time spent up to now is 106.0 secs Computing kpt #: 109 total cpu time spent up to now is 106.9 secs Computing kpt #: 110 total cpu time spent up to now is 107.8 secs Computing kpt #: 111 total cpu time spent up to now is 108.7 secs Computing kpt #: 112 total cpu time spent up to now is 109.6 secs Computing kpt #: 113 total cpu time spent up to now is 110.5 secs Computing kpt #: 114 total cpu time spent up to now is 111.3 secs Computing kpt #: 115 total cpu time spent up to now is 112.2 secs Computing kpt #: 116 total cpu time spent up to now is 113.2 secs Computing kpt #: 117 total cpu time spent up to now is 114.1 secs Computing kpt #: 118 total cpu time spent up to now is 115.0 secs Computing kpt #: 119 total cpu time spent up to now is 115.9 secs Computing kpt #: 120 total cpu time spent up to now is 116.8 secs Computing kpt #: 121 total cpu time spent up to now is 117.7 secs Computing kpt #: 122 total cpu time spent up to now is 118.6 secs Computing kpt #: 123 total cpu time spent up to now is 119.5 secs Computing kpt #: 124 total cpu time spent up to now is 120.4 secs Computing kpt #: 125 total cpu time spent up to now is 121.3 secs Computing kpt #: 126 total cpu time spent up to now is 122.3 secs Computing kpt #: 127 total cpu time spent up to now is 123.2 secs Computing kpt #: 128 total cpu time spent up to now is 124.1 secs Computing kpt #: 129 total cpu time spent up to now is 125.1 secs Computing kpt #: 130 total cpu time spent up to now is 126.0 secs Computing kpt #: 131 total cpu time spent up to now is 126.9 secs Computing kpt #: 132 total cpu time spent up to now is 128.0 secs Computing kpt #: 133 total cpu time spent up to now is 128.9 secs Computing kpt #: 134 total cpu time spent up to now is 129.8 secs Computing kpt #: 135 total cpu time spent up to now is 130.8 secs Computing kpt #: 136 total cpu time spent up to now is 131.7 secs Computing kpt #: 137 total cpu time spent up to now is 132.7 secs Computing kpt #: 138 total cpu time spent up to now is 133.6 secs Computing kpt #: 139 total cpu time spent up to now is 134.6 secs Computing kpt #: 140 total cpu time spent up to now is 135.8 secs Computing kpt #: 141 total cpu time spent up to now is 136.7 secs Computing kpt #: 142 total cpu time spent up to now is 137.7 secs Computing kpt #: 143 total cpu time spent up to now is 138.6 secs Computing kpt #: 144 total cpu time spent up to now is 139.5 secs Computing kpt #: 145 total cpu time spent up to now is 140.4 secs Computing kpt #: 146 total cpu time spent up to now is 141.3 secs Computing kpt #: 147 total cpu time spent up to now is 142.2 secs Computing kpt #: 148 total cpu time spent up to now is 143.1 secs Computing kpt #: 149 total cpu time spent up to now is 144.0 secs Computing kpt #: 150 total cpu time spent up to now is 144.9 secs Computing kpt #: 151 total cpu time spent up to now is 145.7 secs Computing kpt #: 152 total cpu time spent up to now is 146.6 secs Computing kpt #: 153 total cpu time spent up to now is 147.5 secs Computing kpt #: 154 total cpu time spent up to now is 148.3 secs Computing kpt #: 155 total cpu time spent up to now is 149.2 secs Computing kpt #: 156 total cpu time spent up to now is 150.0 secs Computing kpt #: 157 total cpu time spent up to now is 150.9 secs Computing kpt #: 158 total cpu time spent up to now is 151.7 secs Computing kpt #: 159 total cpu time spent up to now is 152.6 secs Computing kpt #: 160 total cpu time spent up to now is 153.5 secs Computing kpt #: 161 total cpu time spent up to now is 154.4 secs Computing kpt #: 162 total cpu time spent up to now is 155.3 secs Computing kpt #: 163 total cpu time spent up to now is 156.2 secs Computing kpt #: 164 total cpu time spent up to now is 157.2 secs Computing kpt #: 165 total cpu time spent up to now is 158.4 secs Computing kpt #: 166 total cpu time spent up to now is 159.3 secs Computing kpt #: 167 total cpu time spent up to now is 160.3 secs Computing kpt #: 168 total cpu time spent up to now is 161.3 secs Computing kpt #: 169 total cpu time spent up to now is 162.2 secs Computing kpt #: 170 total cpu time spent up to now is 163.2 secs Computing kpt #: 171 total cpu time spent up to now is 164.1 secs Computing kpt #: 172 total cpu time spent up to now is 165.1 secs Computing kpt #: 173 total cpu time spent up to now is 166.0 secs Computing kpt #: 174 total cpu time spent up to now is 166.9 secs Computing kpt #: 175 total cpu time spent up to now is 167.8 secs Computing kpt #: 176 total cpu time spent up to now is 168.8 secs Computing kpt #: 177 total cpu time spent up to now is 169.7 secs Computing kpt #: 178 total cpu time spent up to now is 170.6 secs Computing kpt #: 179 total cpu time spent up to now is 171.5 secs Computing kpt #: 180 total cpu time spent up to now is 172.4 secs Computing kpt #: 181 total cpu time spent up to now is 173.2 secs Computing kpt #: 182 total cpu time spent up to now is 174.1 secs Computing kpt #: 183 total cpu time spent up to now is 175.0 secs Computing kpt #: 184 total cpu time spent up to now is 175.9 secs Computing kpt #: 185 total cpu time spent up to now is 176.8 secs Computing kpt #: 186 total cpu time spent up to now is 177.7 secs Computing kpt #: 187 total cpu time spent up to now is 178.6 secs Computing kpt #: 188 total cpu time spent up to now is 179.4 secs Computing kpt #: 189 total cpu time spent up to now is 180.3 secs Computing kpt #: 190 total cpu time spent up to now is 181.2 secs Computing kpt #: 191 total cpu time spent up to now is 182.1 secs Computing kpt #: 192 total cpu time spent up to now is 182.9 secs Computing kpt #: 193 total cpu time spent up to now is 183.8 secs Computing kpt #: 194 total cpu time spent up to now is 184.7 secs Computing kpt #: 195 total cpu time spent up to now is 185.6 secs Computing kpt #: 196 total cpu time spent up to now is 186.4 secs Computing kpt #: 197 total cpu time spent up to now is 187.3 secs Computing kpt #: 198 total cpu time spent up to now is 188.2 secs Computing kpt #: 199 total cpu time spent up to now is 189.0 secs Computing kpt #: 200 total cpu time spent up to now is 189.9 secs Computing kpt #: 201 total cpu time spent up to now is 190.8 secs Computing kpt #: 202 total cpu time spent up to now is 191.7 secs Computing kpt #: 203 total cpu time spent up to now is 192.6 secs Computing kpt #: 204 total cpu time spent up to now is 193.5 secs Computing kpt #: 205 total cpu time spent up to now is 194.4 secs Computing kpt #: 206 total cpu time spent up to now is 195.3 secs Computing kpt #: 207 total cpu time spent up to now is 196.2 secs Computing kpt #: 208 total cpu time spent up to now is 197.2 secs Computing kpt #: 209 total cpu time spent up to now is 198.1 secs Computing kpt #: 210 total cpu time spent up to now is 199.1 secs Computing kpt #: 211 total cpu time spent up to now is 200.1 secs Computing kpt #: 212 total cpu time spent up to now is 201.0 secs Computing kpt #: 213 total cpu time spent up to now is 202.0 secs Computing kpt #: 214 total cpu time spent up to now is 202.9 secs Computing kpt #: 215 total cpu time spent up to now is 203.9 secs Computing kpt #: 216 total cpu time spent up to now is 204.8 secs Computing kpt #: 217 total cpu time spent up to now is 205.7 secs Computing kpt #: 218 total cpu time spent up to now is 206.6 secs Computing kpt #: 219 total cpu time spent up to now is 207.5 secs Computing kpt #: 220 total cpu time spent up to now is 208.5 secs Computing kpt #: 221 total cpu time spent up to now is 209.4 secs Computing kpt #: 222 total cpu time spent up to now is 210.3 secs Computing kpt #: 223 total cpu time spent up to now is 211.2 secs Computing kpt #: 224 total cpu time spent up to now is 212.1 secs Computing kpt #: 225 total cpu time spent up to now is 213.1 secs Computing kpt #: 226 total cpu time spent up to now is 214.1 secs Computing kpt #: 227 total cpu time spent up to now is 215.1 secs Computing kpt #: 228 total cpu time spent up to now is 216.0 secs Computing kpt #: 229 total cpu time spent up to now is 217.0 secs Computing kpt #: 230 total cpu time spent up to now is 218.0 secs Computing kpt #: 231 total cpu time spent up to now is 219.0 secs Computing kpt #: 232 total cpu time spent up to now is 220.0 secs Computing kpt #: 233 total cpu time spent up to now is 221.0 secs Computing kpt #: 234 total cpu time spent up to now is 222.0 secs Computing kpt #: 235 total cpu time spent up to now is 223.0 secs Computing kpt #: 236 total cpu time spent up to now is 224.0 secs Computing kpt #: 237 total cpu time spent up to now is 225.0 secs Computing kpt #: 238 total cpu time spent up to now is 226.0 secs Computing kpt #: 239 total cpu time spent up to now is 226.9 secs Computing kpt #: 240 total cpu time spent up to now is 227.9 secs Computing kpt #: 241 total cpu time spent up to now is 228.9 secs Computing kpt #: 242 total cpu time spent up to now is 229.9 secs Computing kpt #: 243 total cpu time spent up to now is 230.9 secs Computing kpt #: 244 total cpu time spent up to now is 231.9 secs Computing kpt #: 245 total cpu time spent up to now is 232.9 secs Computing kpt #: 246 total cpu time spent up to now is 233.9 secs Computing kpt #: 247 total cpu time spent up to now is 234.9 secs Computing kpt #: 248 total cpu time spent up to now is 235.9 secs Computing kpt #: 249 total cpu time spent up to now is 236.9 secs Computing kpt #: 250 total cpu time spent up to now is 238.1 secs Computing kpt #: 251 total cpu time spent up to now is 239.2 secs Computing kpt #: 252 total cpu time spent up to now is 240.2 secs Computing kpt #: 253 total cpu time spent up to now is 241.3 secs Computing kpt #: 254 total cpu time spent up to now is 242.3 secs Computing kpt #: 255 total cpu time spent up to now is 243.2 secs Computing kpt #: 256 total cpu time spent up to now is 244.2 secs Computing kpt #: 257 total cpu time spent up to now is 245.1 secs Computing kpt #: 258 total cpu time spent up to now is 246.0 secs Computing kpt #: 259 total cpu time spent up to now is 247.0 secs Computing kpt #: 260 total cpu time spent up to now is 247.9 secs Computing kpt #: 261 total cpu time spent up to now is 248.8 secs Computing kpt #: 262 total cpu time spent up to now is 249.7 secs Computing kpt #: 263 total cpu time spent up to now is 250.6 secs Computing kpt #: 264 total cpu time spent up to now is 251.5 secs Computing kpt #: 265 total cpu time spent up to now is 252.4 secs Computing kpt #: 266 total cpu time spent up to now is 253.3 secs Computing kpt #: 267 total cpu time spent up to now is 254.2 secs Computing kpt #: 268 total cpu time spent up to now is 255.1 secs Computing kpt #: 269 total cpu time spent up to now is 255.9 secs Computing kpt #: 270 total cpu time spent up to now is 256.8 secs Computing kpt #: 271 total cpu time spent up to now is 257.6 secs Computing kpt #: 272 total cpu time spent up to now is 258.5 secs Computing kpt #: 273 total cpu time spent up to now is 259.4 secs Computing kpt #: 274 total cpu time spent up to now is 260.3 secs Computing kpt #: 275 total cpu time spent up to now is 261.1 secs Computing kpt #: 276 total cpu time spent up to now is 262.0 secs Computing kpt #: 277 total cpu time spent up to now is 262.9 secs Computing kpt #: 278 total cpu time spent up to now is 263.8 secs Computing kpt #: 279 total cpu time spent up to now is 264.7 secs Computing kpt #: 280 total cpu time spent up to now is 265.6 secs Computing kpt #: 281 total cpu time spent up to now is 266.5 secs Computing kpt #: 282 total cpu time spent up to now is 267.5 secs Computing kpt #: 283 total cpu time spent up to now is 268.4 secs Computing kpt #: 284 total cpu time spent up to now is 269.3 secs Computing kpt #: 285 total cpu time spent up to now is 270.2 secs Computing kpt #: 286 total cpu time spent up to now is 271.1 secs Computing kpt #: 287 total cpu time spent up to now is 272.2 secs Computing kpt #: 288 total cpu time spent up to now is 273.2 secs Computing kpt #: 289 total cpu time spent up to now is 274.1 secs Computing kpt #: 290 total cpu time spent up to now is 275.0 secs Computing kpt #: 291 total cpu time spent up to now is 275.9 secs Computing kpt #: 292 total cpu time spent up to now is 276.9 secs Computing kpt #: 293 total cpu time spent up to now is 277.8 secs Computing kpt #: 294 total cpu time spent up to now is 278.8 secs Computing kpt #: 295 total cpu time spent up to now is 279.7 secs Computing kpt #: 296 total cpu time spent up to now is 280.7 secs Computing kpt #: 297 total cpu time spent up to now is 281.7 secs Computing kpt #: 298 total cpu time spent up to now is 282.7 secs Computing kpt #: 299 total cpu time spent up to now is 283.7 secs Computing kpt #: 300 total cpu time spent up to now is 284.7 secs Computing kpt #: 301 total cpu time spent up to now is 285.7 secs Computing kpt #: 302 total cpu time spent up to now is 286.7 secs Computing kpt #: 303 total cpu time spent up to now is 287.7 secs Computing kpt #: 304 total cpu time spent up to now is 288.7 secs Computing kpt #: 305 total cpu time spent up to now is 289.7 secs Computing kpt #: 306 total cpu time spent up to now is 290.7 secs ethr = 3.85E-08, avg # of iterations = 16.9 total cpu time spent up to now is 290.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 11007 PWs) bands (ev): -39.1889 -39.1889 -36.1663 -36.1663 -17.0967 -17.0967 -15.6829 -15.6829 -15.6130 -15.6130 -6.0607 -6.0607 -5.1435 -5.1435 2.3498 2.3498 4.6868 4.6868 4.8695 4.8695 5.8811 5.8811 6.2629 6.2629 6.3945 6.3945 8.9244 8.9244 8.9367 8.9367 9.0087 9.0087 9.7382 9.7382 k = 0.0109-0.0160-0.0098 ( 10999 PWs) bands (ev): -39.1889 -39.1889 -36.1663 -36.1663 -17.0967 -17.0967 -15.6829 -15.6829 -15.6131 -15.6131 -6.0599 -6.0599 -5.1436 -5.1436 2.3512 2.3512 4.6854 4.6854 4.8679 4.8679 5.8779 5.8779 6.2583 6.2583 6.3923 6.3923 8.9252 8.9252 8.9379 8.9379 9.0096 9.0096 9.7449 9.7449 k = 0.0217-0.0320-0.0197 ( 10995 PWs) bands (ev): -39.1889 -39.1889 -36.1663 -36.1663 -17.0969 -17.0969 -15.6829 -15.6829 -15.6135 -15.6135 -6.0577 -6.0577 -5.1436 -5.1436 2.3553 2.3553 4.6810 4.6810 4.8631 4.8631 5.8679 5.8679 6.2449 6.2449 6.3856 6.3856 8.9259 8.9259 8.9427 8.9427 9.0123 9.0123 9.7651 9.7651 k = 0.0326-0.0480-0.0295 ( 10989 PWs) bands (ev): -39.1889 -39.1889 -36.1662 -36.1662 -17.0971 -17.0971 -15.6830 -15.6830 -15.6141 -15.6141 -6.0539 -6.0539 -5.1437 -5.1437 2.3623 2.3623 4.6734 4.6734 4.8557 4.8557 5.8510 5.8510 6.2230 6.2230 6.3748 6.3748 8.9239 8.9239 8.9528 8.9528 9.0178 9.0178 9.7985 9.7985 k = 0.0435-0.0640-0.0393 ( 10991 PWs) bands (ev): -39.1889 -39.1889 -36.1661 -36.1661 -17.0974 -17.0974 -15.6831 -15.6831 -15.6150 -15.6150 -6.0486 -6.0486 -5.1439 -5.1439 2.3719 2.3719 4.6622 4.6622 4.8462 4.8462 5.8264 5.8264 6.1938 6.1938 6.3603 6.3603 8.9188 8.9188 8.9673 8.9673 9.0269 9.0269 9.8443 9.8443 k = 0.0543-0.0800-0.0491 ( 10999 PWs) bands (ev): -39.1889 -39.1889 -36.1660 -36.1660 -17.0979 -17.0979 -15.6832 -15.6832 -15.6161 -15.6161 -6.0419 -6.0419 -5.1441 -5.1441 2.3843 2.3843 4.6468 4.6468 4.8355 4.8355 5.7935 5.7935 6.1588 6.1588 6.3424 6.3424 8.9104 8.9104 8.9848 8.9848 9.0408 9.0408 9.9018 9.9018 k = 0.0652-0.0961-0.0590 ( 10990 PWs) bands (ev): -39.1889 -39.1889 -36.1659 -36.1659 -17.0984 -17.0984 -15.6833 -15.6833 -15.6174 -15.6174 -6.0338 -6.0338 -5.1443 -5.1443 2.3994 2.3994 4.6270 4.6270 4.8242 4.8242 5.7515 5.7515 6.1202 6.1202 6.3210 6.3210 8.8989 8.8989 9.0041 9.0041 9.0602 9.0602 9.9694 9.9694 k = 0.0761-0.1121-0.0688 ( 10991 PWs) bands (ev): -39.1889 -39.1889 -36.1658 -36.1658 -17.0990 -17.0990 -15.6835 -15.6835 -15.6190 -15.6190 -6.0242 -6.0242 -5.1445 -5.1445 2.4170 2.4170 4.6026 4.6026 4.8131 4.8131 5.6998 5.6998 6.0797 6.0797 6.2963 6.2963 8.8844 8.8844 9.0243 9.0243 9.0857 9.0857 10.0441 10.0441 k = 0.0870-0.1281-0.0786 ( 10986 PWs) bands (ev): -39.1889 -39.1889 -36.1656 -36.1656 -17.0997 -17.0997 -15.6837 -15.6837 -15.6207 -15.6207 -6.0132 -6.0132 -5.1448 -5.1448 2.4373 2.4373 4.5737 4.5737 4.8023 4.8023 5.6382 5.6382 6.0390 6.0390 6.2682 6.2682 8.8672 8.8672 9.0451 9.0451 9.1167 9.1167 10.1171 10.1171 k = 0.0978-0.1441-0.0884 ( 10971 PWs) bands (ev): -39.1889 -39.1889 -36.1655 -36.1655 -17.1005 -17.1005 -15.6840 -15.6840 -15.6226 -15.6226 -6.0009 -6.0009 -5.1451 -5.1451 2.4599 2.4599 4.5407 4.5407 4.7919 4.7919 5.5672 5.5672 5.9989 5.9989 6.2369 6.2369 8.8477 8.8477 9.0671 9.0671 9.1525 9.1525 10.1656 10.1656 k = 0.1087-0.1601-0.0983 ( 10969 PWs) bands (ev): -39.1889 -39.1889 -36.1653 -36.1653 -17.1013 -17.1013 -15.6843 -15.6843 -15.6247 -15.6247 -5.9874 -5.9874 -5.1454 -5.1454 2.4850 2.4850 4.5042 4.5042 4.7818 4.7818 5.4878 5.4878 5.9598 5.9598 6.2025 6.2025 8.8262 8.8262 9.0907 9.0907 9.1920 9.1920 10.1892 10.1892 k = 0.1196-0.1761-0.1081 ( 10966 PWs) bands (ev): -39.1889 -39.1889 -36.1651 -36.1651 -17.1023 -17.1023 -15.6846 -15.6846 -15.6270 -15.6270 -5.9726 -5.9726 -5.1456 -5.1456 2.5124 2.5124 4.4648 4.4648 4.7717 4.7717 5.4013 5.4013 5.9217 5.9217 6.1654 6.1654 8.8030 8.8030 9.1161 9.1161 9.2347 9.2347 10.2078 10.2078 k = 0.1304-0.1921-0.1179 ( 10962 PWs) bands (ev): -39.1889 -39.1889 -36.1648 -36.1648 -17.1033 -17.1033 -15.6851 -15.6851 -15.6293 -15.6293 -5.9566 -5.9566 -5.1459 -5.1459 2.5420 2.5420 4.4231 4.4231 4.7613 4.7613 5.3089 5.3089 5.8843 5.8843 6.1259 6.1259 8.7783 8.7783 9.1436 9.1436 9.2799 9.2799 10.2284 10.2284 k = 0.1413-0.2081-0.1277 ( 10959 PWs) bands (ev): -39.1889 -39.1889 -36.1646 -36.1646 -17.1044 -17.1044 -15.6856 -15.6856 -15.6317 -15.6317 -5.9395 -5.9395 -5.1461 -5.1461 2.5737 2.5737 4.3798 4.3798 4.7502 4.7502 5.2121 5.2121 5.8471 5.8471 6.0845 6.0845 8.7524 8.7524 9.1735 9.1735 9.3270 9.3270 10.2523 10.2523 k = 0.1522-0.2241-0.1376 ( 10959 PWs) bands (ev): -39.1888 -39.1888 -36.1643 -36.1643 -17.1056 -17.1056 -15.6862 -15.6862 -15.6342 -15.6342 -5.9214 -5.9214 -5.1462 -5.1462 2.6073 2.6073 4.3354 4.3354 4.7380 4.7380 5.1122 5.1122 5.8098 5.8098 6.0420 6.0420 8.7255 8.7255 9.2059 9.2059 9.3757 9.3757 10.2799 10.2799 k = 0.1630-0.2401-0.1474 ( 10957 PWs) bands (ev): -39.1888 -39.1888 -36.1641 -36.1641 -17.1068 -17.1068 -15.6870 -15.6870 -15.6367 -15.6367 -5.9023 -5.9023 -5.1463 -5.1463 2.6426 2.6426 4.2904 4.2904 4.7241 4.7241 5.0106 5.0106 5.7719 5.7719 5.9992 5.9992 8.6979 8.6979 9.2408 9.2408 9.4256 9.4256 10.3109 10.3109 k = 0.1739-0.2562-0.1572 ( 10955 PWs) bands (ev): -39.1888 -39.1888 -36.1638 -36.1638 -17.1081 -17.1081 -15.6879 -15.6879 -15.6392 -15.6392 -5.8824 -5.8824 -5.1463 -5.1463 2.6796 2.6796 4.2452 4.2452 4.7069 4.7069 4.9098 4.9098 5.7329 5.7329 5.9569 5.9569 8.6697 8.6697 9.2784 9.2784 9.4763 9.4763 10.3448 10.3448 k = 0.1848-0.2722-0.1670 ( 10957 PWs) bands (ev): -39.1888 -39.1888 -36.1635 -36.1635 -17.1094 -17.1094 -15.6889 -15.6889 -15.6416 -15.6416 -5.8617 -5.8617 -5.1462 -5.1462 2.7180 2.7180 4.2001 4.2001 4.6812 4.6812 4.8153 4.8153 5.6922 5.6922 5.9161 5.9161 8.6412 8.6412 9.3186 9.3186 9.5275 9.5275 10.3812 10.3812 k = 0.1957-0.2882-0.1769 ( 10964 PWs) bands (ev): -39.1888 -39.1888 -36.1632 -36.1632 -17.1108 -17.1108 -15.6901 -15.6901 -15.6440 -15.6440 -5.8403 -5.8403 -5.1460 -5.1460 2.7575 2.7575 4.1555 4.1555 4.6312 4.6312 4.7438 4.7438 5.6494 5.6494 5.8778 5.8778 8.6126 8.6126 9.3616 9.3616 9.5790 9.5790 10.4195 10.4195 k = 0.2065-0.3042-0.1867 ( 10959 PWs) bands (ev): -39.1888 -39.1888 -36.1629 -36.1629 -17.1122 -17.1122 -15.6915 -15.6915 -15.6462 -15.6462 -5.8184 -5.8184 -5.1456 -5.1456 2.7980 2.7980 4.1117 4.1117 4.5474 4.5474 4.7053 4.7053 5.6042 5.6042 5.8425 5.8425 8.5839 8.5839 9.4073 9.4073 9.6306 9.6306 10.4591 10.4591 k = 0.2174-0.3202-0.1965 ( 10956 PWs) bands (ev): -39.1888 -39.1888 -36.1626 -36.1626 -17.1137 -17.1137 -15.6932 -15.6932 -15.6483 -15.6483 -5.7959 -5.7959 -5.1451 -5.1451 2.8392 2.8392 4.0689 4.0689 4.4490 4.4490 4.6812 4.6812 5.5569 5.5569 5.8107 5.8107 8.5555 8.5555 9.4556 9.4556 9.6821 9.6821 10.4996 10.4996 k = 0.2283-0.3362-0.2063 ( 10952 PWs) bands (ev): -39.1887 -39.1887 -36.1623 -36.1623 -17.1151 -17.1151 -15.6950 -15.6950 -15.6502 -15.6502 -5.7732 -5.7732 -5.1443 -5.1443 2.8808 2.8808 4.0272 4.0272 4.3471 4.3471 4.6610 4.6610 5.5077 5.5077 5.7824 5.7824 8.5274 8.5274 9.5066 9.5066 9.7333 9.7333 10.5401 10.5401 k = 0.2391-0.3522-0.2162 ( 10946 PWs) bands (ev): -39.1887 -39.1887 -36.1619 -36.1619 -17.1166 -17.1166 -15.6970 -15.6970 -15.6520 -15.6520 -5.7502 -5.7502 -5.1433 -5.1433 2.9224 2.9224 3.9865 3.9865 4.2455 4.2455 4.6418 4.6418 5.4572 5.4572 5.7574 5.7574 8.4997 8.4997 9.5600 9.5600 9.7840 9.7840 10.5788 10.5788 k = 0.2500-0.3682-0.2260 ( 10952 PWs) bands (ev): -39.1887 -39.1887 -36.1616 -36.1616 -17.1182 -17.1182 -15.6992 -15.6992 -15.6535 -15.6535 -5.7271 -5.7271 -5.1421 -5.1421 2.9636 2.9636 3.9464 3.9464 4.1462 4.1462 4.6227 4.6227 5.4061 5.4061 5.7355 5.7355 8.4726 8.4726 9.6159 9.6159 9.8343 9.8343 10.6039 10.6039 k = 0.2609-0.3842-0.2358 ( 10953 PWs) bands (ev): -39.1887 -39.1887 -36.1613 -36.1613 -17.1197 -17.1197 -15.7016 -15.7016 -15.6548 -15.6548 -5.7041 -5.7041 -5.1405 -5.1405 3.0042 3.0042 3.9052 3.9052 4.0517 4.0517 4.6036 4.6036 5.3550 5.3550 5.7163 5.7163 8.4462 8.4462 9.6741 9.6741 9.8839 9.8839 10.6120 10.6120 k = 0.2717-0.4002-0.2457 ( 10940 PWs) bands (ev): -39.1887 -39.1887 -36.1610 -36.1610 -17.1212 -17.1212 -15.7042 -15.7042 -15.6559 -15.6559 -5.6813 -5.6813 -5.1386 -5.1386 3.0436 3.0436 3.8580 3.8580 3.9677 3.9677 4.5844 4.5844 5.3046 5.3046 5.6995 5.6995 8.4206 8.4206 9.7345 9.7345 9.9328 9.9328 10.6179 10.6179 k = 0.2826-0.4163-0.2555 ( 10939 PWs) bands (ev): -39.1887 -39.1887 -36.1607 -36.1607 -17.1227 -17.1227 -15.7068 -15.7068 -15.6569 -15.6569 -5.6588 -5.6588 -5.1364 -5.1364 3.0813 3.0813 3.7957 3.7957 3.9042 3.9042 4.5651 4.5651 5.2554 5.2554 5.6849 5.6849 8.3958 8.3958 9.7969 9.7969 9.9809 9.9809 10.6238 10.6238 k = 0.2935-0.4323-0.2653 ( 10928 PWs) bands (ev): -39.1887 -39.1887 -36.1604 -36.1604 -17.1242 -17.1242 -15.7096 -15.7096 -15.6577 -15.6577 -5.6368 -5.6368 -5.1337 -5.1337 3.1167 3.1167 3.7181 3.7181 3.8617 3.8617 4.5459 4.5459 5.2080 5.2080 5.6721 5.6721 8.3720 8.3720 9.8611 9.8611 10.0281 10.0281 10.6300 10.6300 k = 0.3043-0.4483-0.2751 ( 10928 PWs) bands (ev): -39.1886 -39.1886 -36.1600 -36.1600 -17.1257 -17.1257 -15.7124 -15.7124 -15.6584 -15.6584 -5.6154 -5.6154 -5.1307 -5.1307 3.1493 3.1493 3.6349 3.6349 3.8312 3.8312 4.5268 4.5268 5.1629 5.1629 5.6610 5.6610 8.3492 8.3492 9.9268 9.9268 10.0745 10.0745 10.6365 10.6365 k = 0.3152-0.4643-0.2850 ( 10925 PWs) bands (ev): -39.1886 -39.1886 -36.1597 -36.1597 -17.1272 -17.1272 -15.7152 -15.7152 -15.6590 -15.6590 -5.5948 -5.5948 -5.1272 -5.1272 3.1783 3.1783 3.5524 3.5524 3.8072 3.8072 4.5080 4.5080 5.1204 5.1204 5.6514 5.6514 8.3274 8.3274 9.9937 9.9937 10.1199 10.1199 10.6432 10.6432 k = 0.3261-0.4803-0.2948 ( 10921 PWs) bands (ev): -39.1886 -39.1886 -36.1595 -36.1595 -17.1286 -17.1286 -15.7180 -15.7180 -15.6594 -15.6594 -5.5751 -5.5751 -5.1233 -5.1233 3.2024 3.2024 3.4735 3.4735 3.7879 3.7879 4.4896 4.4896 5.0810 5.0810 5.6431 5.6431 8.3067 8.3067 10.0614 10.0614 10.1644 10.1644 10.6500 10.6500 k = 0.3370-0.4963-0.3046 ( 10925 PWs) bands (ev): -39.1886 -39.1886 -36.1592 -36.1592 -17.1300 -17.1300 -15.7208 -15.7208 -15.6598 -15.6598 -5.5564 -5.5564 -5.1190 -5.1190 3.2190 3.2190 3.4015 3.4015 3.7724 3.7724 4.4718 4.4718 5.0449 5.0449 5.6359 5.6359 8.2871 8.2871 10.1292 10.1292 10.2083 10.2083 10.6570 10.6570 k = 0.3478-0.5123-0.3144 ( 10925 PWs) bands (ev): -39.1886 -39.1886 -36.1589 -36.1589 -17.1313 -17.1313 -15.7235 -15.7235 -15.6601 -15.6601 -5.5389 -5.5389 -5.1142 -5.1142 3.2205 3.2205 3.3447 3.3447 3.7601 3.7601 4.4547 4.4547 5.0126 5.0126 5.6297 5.6297 8.2687 8.2687 10.1955 10.1955 10.2524 10.2524 10.6641 10.6641 k = 0.3587-0.5283-0.3243 ( 10927 PWs) bands (ev): -39.1886 -39.1886 -36.1587 -36.1587 -17.1326 -17.1326 -15.7261 -15.7261 -15.6603 -15.6603 -5.5226 -5.5226 -5.1090 -5.1090 3.1928 3.1928 3.3174 3.3174 3.7507 3.7507 4.4384 4.4384 4.9840 4.9840 5.6244 5.6244 8.2514 8.2514 10.2563 10.2563 10.3002 10.3002 10.6714 10.6714 k = 0.3696-0.5443-0.3341 ( 10926 PWs) bands (ev): -39.1886 -39.1886 -36.1584 -36.1584 -17.1338 -17.1338 -15.7286 -15.7286 -15.6605 -15.6605 -5.5075 -5.5075 -5.1036 -5.1036 3.1420 3.1420 3.3141 3.3141 3.7435 3.7435 4.4230 4.4230 4.9594 4.9594 5.6199 5.6199 8.2354 8.2354 10.3056 10.3056 10.3566 10.3566 10.6787 10.6787 k = 0.3804-0.5603-0.3439 ( 10928 PWs) bands (ev): -39.1886 -39.1886 -36.1582 -36.1582 -17.1349 -17.1349 -15.7310 -15.7310 -15.6606 -15.6606 -5.4938 -5.4938 -5.0979 -5.0979 3.0856 3.0856 3.3179 3.3179 3.7380 3.7380 4.4086 4.4086 4.9386 4.9386 5.6160 5.6160 8.2206 8.2206 10.3451 10.3451 10.4191 10.4191 10.6863 10.6863 k = 0.3913-0.5764-0.3537 ( 10925 PWs) bands (ev): -39.1885 -39.1885 -36.1580 -36.1580 -17.1360 -17.1360 -15.7332 -15.7332 -15.6607 -15.6607 -5.4814 -5.4814 -5.0921 -5.0921 3.0305 3.0305 3.3225 3.3225 3.7337 3.7337 4.3952 4.3952 4.9217 4.9217 5.6128 5.6128 8.2071 8.2071 10.3793 10.3793 10.4818 10.4818 10.6942 10.6942 k = 0.4022-0.5924-0.3636 ( 10927 PWs) bands (ev): -39.1885 -39.1885 -36.1578 -36.1578 -17.1370 -17.1370 -15.7353 -15.7353 -15.6608 -15.6608 -5.4704 -5.4704 -5.0862 -5.0862 2.9790 2.9790 3.3265 3.3265 3.7300 3.7300 4.3830 4.3830 4.9084 4.9084 5.6100 5.6100 8.1948 8.1948 10.4095 10.4095 10.5416 10.5416 10.7025 10.7025 k = 0.4130-0.6084-0.3734 ( 10928 PWs) bands (ev): -39.1885 -39.1885 -36.1576 -36.1576 -17.1379 -17.1379 -15.7371 -15.7371 -15.6608 -15.6608 -5.4607 -5.4607 -5.0805 -5.0805 2.9318 2.9318 3.3296 3.3296 3.7267 3.7267 4.3719 4.3719 4.8982 4.8982 5.6078 5.6078 8.1837 8.1837 10.4363 10.4363 10.5962 10.5962 10.7118 10.7118 k = 0.4239-0.6244-0.3832 ( 10931 PWs) bands (ev): -39.1885 -39.1885 -36.1574 -36.1574 -17.1387 -17.1387 -15.7388 -15.7388 -15.6609 -15.6609 -5.4524 -5.4524 -5.0750 -5.0750 2.8896 2.8896 3.3319 3.3319 3.7235 3.7235 4.3620 4.3620 4.8909 4.8909 5.6059 5.6059 8.1740 8.1740 10.4597 10.4597 10.6430 10.6430 10.7227 10.7227 k = 0.4348-0.6404-0.3930 ( 10927 PWs) bands (ev): -39.1885 -39.1885 -36.1573 -36.1573 -17.1394 -17.1394 -15.7403 -15.7403 -15.6609 -15.6609 -5.4452 -5.4452 -5.0698 -5.0698 2.8525 2.8525 3.3336 3.3336 3.7204 3.7204 4.3533 4.3533 4.8860 4.8860 5.6044 5.6044 8.1656 8.1656 10.4797 10.4797 10.6788 10.6788 10.7372 10.7372 k = 0.4457-0.6564-0.4029 ( 10931 PWs) bands (ev): -39.1885 -39.1885 -36.1572 -36.1572 -17.1400 -17.1400 -15.7415 -15.7415 -15.6609 -15.6609 -5.4393 -5.4393 -5.0652 -5.0652 2.8208 2.8208 3.3348 3.3348 3.7174 3.7174 4.3459 4.3459 4.8828 4.8828 5.6032 5.6032 8.1584 8.1584 10.4963 10.4963 10.7018 10.7018 10.7558 10.7558 k = 0.4565-0.6724-0.4127 ( 10935 PWs) bands (ev): -39.1885 -39.1885 -36.1571 -36.1571 -17.1404 -17.1404 -15.7426 -15.7426 -15.6609 -15.6609 -5.4346 -5.4346 -5.0613 -5.0613 2.7947 2.7947 3.3356 3.3356 3.7147 3.7147 4.3398 4.3398 4.8811 4.8811 5.6023 5.6023 8.1525 8.1525 10.5095 10.5095 10.7153 10.7153 10.7752 10.7752 k = 0.4674-0.6884-0.4225 ( 10940 PWs) bands (ev): -39.1885 -39.1885 -36.1570 -36.1570 -17.1408 -17.1408 -15.7434 -15.7434 -15.6609 -15.6609 -5.4309 -5.4309 -5.0581 -5.0581 2.7743 2.7743 3.3362 3.3362 3.7123 3.7123 4.3350 4.3350 4.8802 4.8802 5.6016 5.6016 8.1480 8.1480 10.5196 10.5196 10.7237 10.7237 10.7913 10.7913 k = 0.4783-0.7044-0.4324 ( 10941 PWs) bands (ev): -39.1885 -39.1885 -36.1570 -36.1570 -17.1411 -17.1411 -15.7440 -15.7440 -15.6609 -15.6609 -5.4284 -5.4284 -5.0558 -5.0558 2.7596 2.7596 3.3366 3.3366 3.7104 3.7104 4.3316 4.3316 4.8799 4.8799 5.6011 5.6011 8.1447 8.1447 10.5267 10.5267 10.7292 10.7292 10.8027 10.8027 k = 0.4891-0.7204-0.4422 ( 10950 PWs) bands (ev): -39.1885 -39.1885 -36.1569 -36.1569 -17.1413 -17.1413 -15.7443 -15.7443 -15.6609 -15.6609 -5.4268 -5.4268 -5.0543 -5.0543 2.7508 2.7508 3.3368 3.3368 3.7093 3.7093 4.3295 4.3295 4.8798 4.8798 5.6008 5.6008 8.1427 8.1427 10.5309 10.5309 10.7323 10.7323 10.8094 10.8094 k = 0.5000-0.7365-0.4520 ( 10956 PWs) bands (ev): -39.1885 -39.1885 -36.1569 -36.1569 -17.1413 -17.1413 -15.7445 -15.7445 -15.6609 -15.6609 -5.4263 -5.4263 -5.0538 -5.0538 2.7479 2.7479 3.3369 3.3369 3.7089 3.7089 4.3288 4.3288 4.8798 4.8798 5.6007 5.6007 8.1421 8.1421 10.5322 10.5322 10.7334 10.7334 10.8116 10.8116 k = 0.5000-0.7365-0.4520 ( 10956 PWs) bands (ev): -39.1885 -39.1885 -36.1569 -36.1569 -17.1413 -17.1413 -15.7445 -15.7445 -15.6609 -15.6609 -5.4263 -5.4263 -5.0538 -5.0538 2.7479 2.7479 3.3369 3.3369 3.7089 3.7089 4.3288 4.3288 4.8798 4.8798 5.6007 5.6007 8.1421 8.1421 10.5322 10.5322 10.7334 10.7334 10.8116 10.8116 k = 0.5000-0.7253-0.4702 ( 10954 PWs) bands (ev): -39.1885 -39.1885 -36.1569 -36.1569 -17.1414 -17.1414 -15.7444 -15.7444 -15.6610 -15.6610 -5.4258 -5.4258 -5.0540 -5.0540 2.7490 2.7490 3.3365 3.3365 3.7099 3.7099 4.3273 4.3273 4.8799 4.8799 5.5947 5.5947 8.1473 8.1473 10.5316 10.5316 10.7291 10.7291 10.8090 10.8090 k = 0.5000-0.7141-0.4884 ( 10950 PWs) bands (ev): -39.1885 -39.1885 -36.1569 -36.1569 -17.1414 -17.1414 -15.7443 -15.7443 -15.6613 -15.6613 -5.4244 -5.4244 -5.0547 -5.0547 2.7522 2.7522 3.3354 3.3354 3.7130 3.7130 4.3227 4.3227 4.8804 4.8804 5.5769 5.5769 8.1628 8.1628 10.5297 10.5297 10.7164 10.7164 10.8012 10.8012 k = 0.5000-0.7029-0.5066 ( 10942 PWs) bands (ev): -39.1885 -39.1885 -36.1569 -36.1569 -17.1414 -17.1414 -15.7441 -15.7441 -15.6617 -15.6617 -5.4220 -5.4220 -5.0557 -5.0557 2.7575 2.7575 3.3335 3.3335 3.7181 3.7181 4.3151 4.3151 4.8812 4.8812 5.5479 5.5479 8.1880 8.1880 10.5268 10.5268 10.6957 10.6957 10.7887 10.7887 k = 0.5000-0.6918-0.5248 ( 10942 PWs) bands (ev): -39.1885 -39.1885 -36.1569 -36.1569 -17.1415 -17.1415 -15.7438 -15.7438 -15.6624 -15.6624 -5.4186 -5.4186 -5.0571 -5.0571 2.7649 2.7649 3.3309 3.3309 3.7251 3.7251 4.3045 4.3045 4.8823 4.8823 5.5088 5.5088 8.2221 8.2221 10.5235 10.5235 10.6677 10.6677 10.7718 10.7718 k = 0.5000-0.6806-0.5431 ( 10942 PWs) bands (ev): -39.1885 -39.1885 -36.1568 -36.1568 -17.1416 -17.1416 -15.7435 -15.7435 -15.6631 -15.6631 -5.4144 -5.4144 -5.0589 -5.0589 2.7744 2.7744 3.3276 3.3276 3.7339 3.7339 4.2910 4.2910 4.8839 4.8839 5.4609 5.4609 8.2640 8.2640 10.5201 10.5201 10.6336 10.6336 10.7507 10.7507 k = 0.5000-0.6694-0.5613 ( 10946 PWs) bands (ev): -39.1885 -39.1885 -36.1568 -36.1568 -17.1418 -17.1418 -15.7431 -15.7431 -15.6641 -15.6641 -5.4092 -5.4092 -5.0611 -5.0611 2.7859 2.7859 3.3238 3.3238 3.7444 3.7444 4.2746 4.2746 4.8858 4.8858 5.4056 5.4056 8.3129 8.3129 10.5168 10.5168 10.5947 10.5947 10.7257 10.7257 k = 0.5000-0.6582-0.5795 ( 10946 PWs) bands (ev): -39.1885 -39.1885 -36.1568 -36.1568 -17.1419 -17.1419 -15.7426 -15.7426 -15.6652 -15.6652 -5.4032 -5.4032 -5.0637 -5.0637 2.7994 2.7994 3.3195 3.3195 3.7564 3.7564 4.2554 4.2554 4.8881 4.8881 5.3444 5.3444 8.3675 8.3675 10.5114 10.5114 10.5544 10.5544 10.6968 10.6968 k = 0.5000-0.6470-0.5977 ( 10950 PWs) bands (ev): -39.1885 -39.1885 -36.1567 -36.1567 -17.1421 -17.1421 -15.7421 -15.7421 -15.6664 -15.6664 -5.3963 -5.3963 -5.0667 -5.0667 2.8148 2.8148 3.3147 3.3147 3.7696 3.7696 4.2336 4.2336 4.8906 4.8906 5.2791 5.2791 8.4269 8.4269 10.4882 10.4882 10.5297 10.5297 10.6642 10.6642 k = 0.5000-0.6359-0.6159 ( 10952 PWs) bands (ev): -39.1885 -39.1885 -36.1567 -36.1567 -17.1423 -17.1423 -15.7415 -15.7415 -15.6677 -15.6677 -5.3887 -5.3887 -5.0701 -5.0701 2.8320 2.8320 3.3095 3.3095 3.7838 3.7838 4.2093 4.2093 4.8932 4.8932 5.2114 5.2114 8.4903 8.4903 10.4419 10.4419 10.5264 10.5264 10.6285 10.6285 k = 0.5000-0.6247-0.6341 ( 10952 PWs) bands (ev): -39.1885 -39.1885 -36.1566 -36.1566 -17.1425 -17.1425 -15.7409 -15.7409 -15.6692 -15.6692 -5.3802 -5.3802 -5.0739 -5.0739 2.8510 2.8510 3.3041 3.3041 3.7984 3.7984 4.1825 4.1825 4.8951 4.8951 5.1435 5.1435 8.5569 8.5569 10.3891 10.3891 10.5272 10.5272 10.5915 10.5915 k = 0.5000-0.6135-0.6523 ( 10954 PWs) bands (ev): -39.1885 -39.1885 -36.1565 -36.1565 -17.1427 -17.1427 -15.7402 -15.7402 -15.6707 -15.6707 -5.3711 -5.3711 -5.0781 -5.0781 2.8715 2.8715 3.2985 3.2985 3.8131 3.8131 4.1536 4.1536 4.8947 4.8947 5.0786 5.0786 8.6261 8.6261 10.3334 10.3334 10.5190 10.5190 10.5633 10.5633 k = 0.5000-0.6023-0.6705 ( 10960 PWs) bands (ev): -39.1885 -39.1885 -36.1565 -36.1565 -17.1429 -17.1429 -15.7395 -15.7395 -15.6723 -15.6723 -5.3614 -5.3614 -5.0827 -5.0827 2.8936 2.8936 3.2929 3.2929 3.8273 3.8273 4.1228 4.1228 4.8875 4.8875 5.0228 5.0228 8.6974 8.6974 10.2759 10.2759 10.4841 10.4841 10.5614 10.5614 k = 0.5000-0.5912-0.6887 ( 10956 PWs) bands (ev): -39.1885 -39.1885 -36.1564 -36.1564 -17.1431 -17.1431 -15.7388 -15.7388 -15.6739 -15.6739 -5.3511 -5.3511 -5.0877 -5.0877 2.9169 2.9169 3.2873 3.2873 3.8400 3.8400 4.0902 4.0902 4.8645 4.8645 4.9867 4.9867 8.7705 8.7705 10.2170 10.2170 10.4367 10.4367 10.5718 10.5718 k = 0.5000-0.5800-0.7070 ( 10956 PWs) bands (ev): -39.1885 -39.1885 -36.1563 -36.1563 -17.1434 -17.1434 -15.7381 -15.7381 -15.6756 -15.6756 -5.3402 -5.3402 -5.0931 -5.0931 2.9414 2.9414 3.2818 3.2818 3.8504 3.8504 4.0561 4.0561 4.8236 4.8236 4.9738 4.9738 8.8451 8.8451 10.1571 10.1571 10.3845 10.3845 10.5866 10.5866 k = 0.5000-0.5688-0.7252 ( 10954 PWs) bands (ev): -39.1885 -39.1885 -36.1563 -36.1563 -17.1436 -17.1436 -15.7373 -15.7373 -15.6772 -15.6772 -5.3289 -5.3289 -5.0988 -5.0988 2.9668 2.9668 3.2765 3.2765 3.8574 3.8574 4.0210 4.0210 4.7765 4.7765 4.9744 4.9744 8.9210 8.9210 10.0966 10.0966 10.3292 10.3292 10.6045 10.6045 k = 0.5000-0.5576-0.7434 ( 10946 PWs) bands (ev): -39.1885 -39.1885 -36.1562 -36.1562 -17.1439 -17.1439 -15.7366 -15.7366 -15.6789 -15.6789 -5.3172 -5.3172 -5.1050 -5.1050 2.9927 2.9927 3.2714 3.2714 3.8597 3.8597 3.9854 3.9854 4.7323 4.7323 4.9809 4.9809 8.9979 8.9979 10.0357 10.0357 10.2714 10.2714 10.6247 10.6247 k = 0.5000-0.5464-0.7616 ( 10952 PWs) bands (ev): -39.1885 -39.1885 -36.1561 -36.1561 -17.1441 -17.1441 -15.7359 -15.7359 -15.6805 -15.6805 -5.3052 -5.3052 -5.1115 -5.1115 3.0189 3.0189 3.2668 3.2668 3.8557 3.8557 3.9502 3.9502 4.6952 4.6952 4.9907 4.9907 9.0758 9.0758 9.9746 9.9746 10.2116 10.2116 10.6471 10.6471 k = 0.5000-0.5353-0.7798 ( 10946 PWs) bands (ev): -39.1885 -39.1885 -36.1561 -36.1561 -17.1444 -17.1444 -15.7352 -15.7352 -15.6820 -15.6820 -5.2930 -5.2930 -5.1184 -5.1184 3.0447 3.0447 3.2625 3.2625 3.8440 3.8440 3.9169 3.9169 4.6674 4.6674 5.0025 5.0025 9.1546 9.1546 9.9136 9.9136 10.1500 10.1500 10.6713 10.6713 k = 0.5000-0.5241-0.7980 ( 10950 PWs) bands (ev): -39.1885 -39.1885 -36.1560 -36.1560 -17.1446 -17.1446 -15.7346 -15.7346 -15.6834 -15.6834 -5.2807 -5.2807 -5.1256 -5.1256 3.0696 3.0696 3.2587 3.2587 3.8236 3.8236 3.8871 3.8871 4.6499 4.6499 5.0159 5.0159 9.2340 9.2340 9.8529 9.8529 10.0872 10.0872 10.6969 10.6969 k = 0.5000-0.5129-0.8162 ( 10952 PWs) bands (ev): -39.1885 -39.1885 -36.1559 -36.1559 -17.1448 -17.1448 -15.7341 -15.7341 -15.6847 -15.6847 -5.2683 -5.2683 -5.1332 -5.1332 3.0928 3.0928 3.2552 3.2552 3.7960 3.7960 3.8606 3.8606 4.6426 4.6426 5.0307 5.0307 9.3140 9.3140 9.7926 9.7926 10.0234 10.0234 10.7237 10.7237 k = 0.5000-0.5017-0.8344 ( 10968 PWs) bands (ev): -39.1885 -39.1885 -36.1559 -36.1559 -17.1450 -17.1450 -15.7336 -15.7336 -15.6859 -15.6859 -5.2559 -5.2559 -5.1411 -5.1411 3.1132 3.1132 3.2521 3.2521 3.7654 3.7654 3.8361 3.8361 4.6448 4.6448 5.0466 5.0466 9.3940 9.3940 9.7331 9.7331 9.9592 9.9592 10.7514 10.7514 k = 0.5000-0.4906-0.8526 ( 10972 PWs) bands (ev): -39.1885 -39.1885 -36.1559 -36.1559 -17.1452 -17.1452 -15.7332 -15.7332 -15.6868 -15.6868 -5.2437 -5.2437 -5.1494 -5.1494 3.1296 3.1296 3.2490 3.2490 3.7354 3.7354 3.8126 3.8126 4.6552 4.6552 5.0636 5.0636 9.4729 9.4729 9.6752 9.6752 9.8953 9.8953 10.7796 10.7796 k = 0.5000-0.4794-0.8709 ( 10956 PWs) bands (ev): -39.1885 -39.1885 -36.1558 -36.1558 -17.1453 -17.1453 -15.7329 -15.7329 -15.6876 -15.6876 -5.2318 -5.2318 -5.1579 -5.1579 3.1409 3.1409 3.2456 3.2456 3.7090 3.7090 3.7907 3.7907 4.6723 4.6723 5.0816 5.0816 9.5440 9.5440 9.6244 9.6244 9.8331 9.8331 10.8081 10.8081 k = 0.5000-0.4682-0.8891 ( 10956 PWs) bands (ev): -39.1885 -39.1885 -36.1558 -36.1558 -17.1455 -17.1455 -15.7326 -15.7326 -15.6882 -15.6882 -5.2202 -5.2202 -5.1667 -5.1667 3.1459 3.1459 3.2413 3.2413 3.6880 3.6880 3.7718 3.7718 4.6947 4.6947 5.1006 5.1006 9.5440 9.5440 9.6382 9.6382 9.7787 9.7787 10.8366 10.8366 k = 0.5000-0.4570-0.9073 ( 10948 PWs) bands (ev): -39.1885 -39.1885 -36.1558 -36.1558 -17.1455 -17.1455 -15.7325 -15.7325 -15.6886 -15.6886 -5.2092 -5.2092 -5.1755 -5.1755 3.1439 3.1439 3.2358 3.2358 3.6726 3.6726 3.7582 3.7582 4.7213 4.7213 5.1203 5.1203 9.4923 9.4923 9.6589 9.6589 9.7708 9.7708 10.8648 10.8648 k = 0.5000-0.4459-0.9255 ( 10944 PWs) bands (ev): -39.1885 -39.1885 -36.1558 -36.1558 -17.1456 -17.1456 -15.7325 -15.7325 -15.6889 -15.6889 -5.1998 -5.1998 -5.1837 -5.1837 3.1346 3.1346 3.2292 3.2292 3.6618 3.6618 3.7525 3.7525 4.7507 4.7507 5.1408 5.1408 9.4373 9.4373 9.6150 9.6150 9.8323 9.8323 10.8923 10.8923 k = 0.5000-0.4347-0.9437 ( 10944 PWs) bands (ev): -39.1885 -39.1885 -36.1558 -36.1558 -17.1456 -17.1456 -15.7325 -15.7325 -15.6889 -15.6889 -5.1989 -5.1989 -5.1842 -5.1842 3.1184 3.1184 3.2218 3.2218 3.6536 3.6536 3.7567 3.7567 4.7822 4.7822 5.1620 5.1620 9.3825 9.3825 9.5569 9.5569 9.9095 9.9095 10.9190 10.9190 k = 0.5000-0.4235-0.9619 ( 10952 PWs) bands (ev): -39.1885 -39.1885 -36.1558 -36.1558 -17.1455 -17.1455 -15.7325 -15.7325 -15.6887 -15.6887 -5.2072 -5.2072 -5.1764 -5.1764 3.0968 3.0968 3.2138 3.2138 3.6472 3.6472 3.7711 3.7711 4.8149 4.8149 5.1839 5.1839 9.3286 9.3286 9.4971 9.4971 9.9892 9.9892 10.9445 10.9445 k = 0.5000-0.4123-0.9801 ( 10944 PWs) bands (ev): -39.1885 -39.1885 -36.1558 -36.1558 -17.1454 -17.1454 -15.7325 -15.7325 -15.6884 -15.6884 -5.2172 -5.2172 -5.1680 -5.1680 3.0715 3.0715 3.2051 3.2051 3.6431 3.6431 3.7940 3.7940 4.8480 4.8480 5.2062 5.2062 9.2758 9.2758 9.4380 9.4380 10.0690 10.0690 10.9688 10.9688 k = 0.5000-0.4011-0.9983 ( 10946 PWs) bands (ev): -39.1885 -39.1885 -36.1558 -36.1558 -17.1453 -17.1453 -15.7326 -15.7326 -15.6879 -15.6879 -5.2276 -5.2276 -5.1602 -5.1602 3.0444 3.0444 3.1955 3.1955 3.6420 3.6420 3.8235 3.8235 4.8810 4.8810 5.2290 5.2290 9.2242 9.2242 9.3802 9.3802 10.1476 10.1476 10.9914 10.9914 k = 0.8117-0.3053-0.8097 ( 10946 PWs) bands (ev): -39.1885 -39.1885 -36.1558 -36.1558 -17.1453 -17.1453 -15.7326 -15.7326 -15.6879 -15.6879 -5.2276 -5.2276 -5.1602 -5.1602 3.0444 3.0444 3.1955 3.1955 3.6420 3.6420 3.8235 3.8235 4.8810 4.8810 5.2290 5.2290 9.2242 9.2242 9.3802 9.3802 10.1476 10.1476 10.9914 10.9914 k = 0.8053-0.2960-0.7912 ( 10950 PWs) bands (ev): -39.1885 -39.1885 -36.1559 -36.1559 -17.1451 -17.1451 -15.7326 -15.7326 -15.6873 -15.6873 -5.2384 -5.2384 -5.1531 -5.1531 3.0167 3.0167 3.1848 3.1848 3.6448 3.6448 3.8584 3.8584 4.9137 4.9137 5.2524 5.2524 9.1734 9.1734 9.3235 9.3235 10.2251 10.2251 11.0125 11.0125 k = 0.7989-0.2866-0.7728 ( 10964 PWs) bands (ev): -39.1885 -39.1885 -36.1559 -36.1559 -17.1448 -17.1448 -15.7326 -15.7326 -15.6866 -15.6866 -5.2495 -5.2495 -5.1471 -5.1471 2.9900 2.9900 3.1734 3.1734 3.6517 3.6517 3.8970 3.8970 4.9453 4.9453 5.2760 5.2760 9.1241 9.1241 9.2691 9.2691 10.2996 10.2996 11.0315 11.0315 k = 0.7926-0.2772-0.7543 ( 10962 PWs) bands (ev): -39.1885 -39.1885 -36.1560 -36.1560 -17.1445 -17.1445 -15.7325 -15.7325 -15.6858 -15.6858 -5.2609 -5.2609 -5.1421 -5.1421 2.9653 2.9653 3.1613 3.1613 3.6629 3.6629 3.9382 3.9382 4.9751 4.9751 5.2998 5.2998 9.0764 9.0764 9.2170 9.2170 10.3703 10.3703 11.0481 11.0481 k = 0.7862-0.2679-0.7359 ( 10964 PWs) bands (ev): -39.1885 -39.1885 -36.1561 -36.1561 -17.1441 -17.1441 -15.7322 -15.7322 -15.6849 -15.6849 -5.2724 -5.2724 -5.1382 -5.1382 2.9432 2.9432 3.1490 3.1490 3.6783 3.6783 3.9813 3.9813 5.0030 5.0030 5.3236 5.3236 9.0306 9.0306 9.1677 9.1677 10.4359 10.4359 11.0615 11.0615 k = 0.7799-0.2585-0.7174 ( 10952 PWs) bands (ev): -39.1885 -39.1885 -36.1562 -36.1562 -17.1436 -17.1436 -15.7319 -15.7319 -15.6839 -15.6839 -5.2840 -5.2840 -5.1355 -5.1355 2.9243 2.9243 3.1368 3.1368 3.6977 3.6977 4.0258 4.0258 5.0285 5.0285 5.3473 5.3473 8.9867 8.9867 9.1211 9.1211 10.4953 10.4953 11.0639 11.0639 k = 0.7735-0.2491-0.6990 ( 10944 PWs) bands (ev): -39.1885 -39.1885 -36.1563 -36.1563 -17.1430 -17.1430 -15.7315 -15.7315 -15.6829 -15.6829 -5.2958 -5.2958 -5.1341 -5.1341 2.9090 2.9090 3.1251 3.1251 3.7209 3.7209 4.0711 4.0711 5.0513 5.0513 5.3707 5.3707 8.9449 8.9449 9.0774 9.0774 10.5473 10.5473 11.0400 11.0400 k = 0.7671-0.2398-0.6805 ( 10944 PWs) bands (ev): -39.1885 -39.1885 -36.1565 -36.1565 -17.1424 -17.1424 -15.7309 -15.7309 -15.6819 -15.6819 -5.3077 -5.3077 -5.1340 -5.1340 2.8977 2.8977 3.1142 3.1142 3.7477 3.7477 4.1168 4.1168 5.0711 5.0711 5.3937 5.3937 8.9053 8.9053 9.0366 9.0366 10.5905 10.5905 11.0134 11.0134 k = 0.7608-0.2304-0.6621 ( 10948 PWs) bands (ev): -39.1885 -39.1885 -36.1566 -36.1566 -17.1417 -17.1417 -15.7302 -15.7302 -15.6808 -15.6808 -5.3197 -5.3197 -5.1352 -5.1352 2.8904 2.8904 3.1044 3.1044 3.7778 3.7778 4.1626 4.1626 5.0879 5.0879 5.4162 5.4162 8.8681 8.8681 8.9990 8.9990 10.6237 10.6237 10.9887 10.9887 k = 0.7544-0.2210-0.6436 ( 10950 PWs) bands (ev): -39.1885 -39.1885 -36.1568 -36.1568 -17.1409 -17.1409 -15.7293 -15.7293 -15.6798 -15.6798 -5.3318 -5.3318 -5.1377 -5.1377 2.8874 2.8874 3.0960 3.0960 3.8111 3.8111 4.2082 4.2082 5.1014 5.1014 5.4380 5.4380 8.8333 8.8333 8.9644 8.9644 10.6462 10.6462 10.9668 10.9668 k = 0.7481-0.2117-0.6252 ( 10964 PWs) bands (ev): -39.1885 -39.1885 -36.1570 -36.1570 -17.1401 -17.1401 -15.7282 -15.7282 -15.6787 -15.6787 -5.3439 -5.3439 -5.1416 -5.1416 2.8889 2.8889 3.0892 3.0892 3.8474 3.8474 4.2533 4.2533 5.1117 5.1117 5.4590 5.4590 8.8013 8.8013 8.9328 8.9328 10.6581 10.6581 10.9471 10.9471 k = 0.7417-0.2023-0.6067 ( 10958 PWs) bands (ev): -39.1885 -39.1885 -36.1572 -36.1572 -17.1391 -17.1391 -15.7270 -15.7270 -15.6776 -15.6776 -5.3561 -5.3561 -5.1467 -5.1467 2.8947 2.8947 3.0841 3.0841 3.8865 3.8865 4.2977 4.2977 5.1186 5.1186 5.4791 5.4791 8.7720 8.7720 8.9042 8.9042 10.6605 10.6605 10.9286 10.9286 k = 0.7353-0.1929-0.5883 ( 10958 PWs) bands (ev): -39.1885 -39.1885 -36.1574 -36.1574 -17.1381 -17.1381 -15.7257 -15.7257 -15.6764 -15.6764 -5.3683 -5.3683 -5.1532 -5.1532 2.9049 2.9049 3.0811 3.0811 3.9282 3.9282 4.3410 4.3410 5.1223 5.1223 5.4980 5.4980 8.7457 8.7457 8.8786 8.8786 10.6552 10.6552 10.9094 10.9094 k = 0.7290-0.1836-0.5698 ( 10962 PWs) bands (ev): -39.1885 -39.1885 -36.1576 -36.1576 -17.1371 -17.1371 -15.7242 -15.7242 -15.6753 -15.6753 -5.3804 -5.3804 -5.1610 -5.1610 2.9195 2.9195 3.0802 3.0802 3.9723 3.9723 4.3830 4.3830 5.1229 5.1229 5.5158 5.5158 8.7225 8.7225 8.8559 8.8559 10.6444 10.6444 10.8877 10.8877 k = 0.7226-0.1742-0.5514 ( 10960 PWs) bands (ev): -39.1886 -39.1886 -36.1579 -36.1579 -17.1359 -17.1359 -15.7225 -15.7225 -15.6742 -15.6742 -5.3925 -5.3925 -5.1700 -5.1700 2.9384 2.9384 3.0815 3.0815 4.0188 4.0188 4.4235 4.4235 5.1206 5.1206 5.5322 5.5322 8.7024 8.7024 8.8360 8.8360 10.6298 10.6298 10.8625 10.8625 k = 0.7162-0.1648-0.5329 ( 10952 PWs) bands (ev): -39.1886 -39.1886 -36.1581 -36.1581 -17.1347 -17.1347 -15.7208 -15.7208 -15.6730 -15.6730 -5.4046 -5.4046 -5.1803 -5.1803 2.9613 2.9613 3.0854 3.0854 4.0675 4.0675 4.4624 4.4624 5.1156 5.1156 5.5471 5.5471 8.6856 8.6856 8.8189 8.8189 10.6128 10.6128 10.8331 10.8331 k = 0.7099-0.1555-0.5145 ( 10950 PWs) bands (ev): -39.1886 -39.1886 -36.1584 -36.1584 -17.1335 -17.1335 -15.7189 -15.7189 -15.6719 -15.6719 -5.4165 -5.4165 -5.1916 -5.1916 2.9879 2.9879 3.0919 3.0919 4.1181 4.1181 4.4993 4.4993 5.1084 5.1084 5.5605 5.5605 8.6722 8.6722 8.8044 8.8044 10.5942 10.5942 10.7996 10.7996 k = 0.7035-0.1461-0.4960 ( 10948 PWs) bands (ev): -39.1886 -39.1886 -36.1587 -36.1587 -17.1321 -17.1321 -15.7169 -15.7169 -15.6707 -15.6707 -5.4284 -5.4284 -5.2041 -5.2041 3.0176 3.0176 3.1017 3.1017 4.1705 4.1705 4.5342 4.5342 5.0992 5.0992 5.5721 5.5721 8.6622 8.6622 8.7926 8.7926 10.5743 10.5743 10.7624 10.7624 k = 0.6972-0.1367-0.4776 ( 10946 PWs) bands (ev): -39.1886 -39.1886 -36.1590 -36.1590 -17.1308 -17.1308 -15.7148 -15.7148 -15.6695 -15.6695 -5.4402 -5.4402 -5.2176 -5.2176 3.0495 3.0495 3.1154 3.1154 4.2245 4.2245 4.5669 4.5669 5.0885 5.0885 5.5820 5.5820 8.6556 8.6556 8.7831 8.7831 10.5530 10.5530 10.7224 10.7224 k = 0.6908-0.1274-0.4591 ( 10960 PWs) bands (ev): -39.1886 -39.1886 -36.1593 -36.1593 -17.1294 -17.1294 -15.7126 -15.7126 -15.6682 -15.6682 -5.4518 -5.4518 -5.2320 -5.2320 3.0812 3.0812 3.1352 3.1352 4.2798 4.2798 4.5974 4.5974 5.0768 5.0768 5.5900 5.5900 8.6525 8.6525 8.7761 8.7761 10.5298 10.5298 10.6813 10.6813 k = 0.6844-0.1180-0.4407 ( 10960 PWs) bands (ev): -39.1886 -39.1886 -36.1596 -36.1596 -17.1279 -17.1279 -15.7104 -15.7104 -15.6669 -15.6669 -5.4632 -5.4632 -5.2472 -5.2472 3.1096 3.1096 3.1638 3.1638 4.3361 4.3361 4.6257 4.6257 5.0646 5.0646 5.5962 5.5962 8.6527 8.6527 8.7714 8.7714 10.5031 10.5031 10.6410 10.6410 k = 0.6781-0.1086-0.4222 ( 10960 PWs) bands (ev): -39.1886 -39.1886 -36.1599 -36.1599 -17.1264 -17.1264 -15.7082 -15.7082 -15.6655 -15.6655 -5.4745 -5.4745 -5.2632 -5.2632 3.1342 3.1342 3.2012 3.2012 4.3930 4.3930 4.6520 4.6520 5.0524 5.0524 5.6004 5.6004 8.6561 8.6561 8.7689 8.7689 10.4710 10.4710 10.6045 10.6045 k = 0.6717-0.0992-0.4038 ( 10964 PWs) bands (ev): -39.1887 -39.1887 -36.1602 -36.1602 -17.1249 -17.1249 -15.7060 -15.7060 -15.6640 -15.6640 -5.4856 -5.4856 -5.2798 -5.2798 3.1576 3.1576 3.2445 3.2445 4.4499 4.4499 4.6767 4.6767 5.0407 5.0407 5.6028 5.6028 8.6626 8.6626 8.7684 8.7684 10.4318 10.4318 10.5739 10.5739 k = 0.6654-0.0899-0.3853 ( 10970 PWs) bands (ev): -39.1887 -39.1887 -36.1605 -36.1605 -17.1234 -17.1234 -15.7038 -15.7038 -15.6625 -15.6625 -5.4964 -5.4964 -5.2970 -5.2970 3.1817 3.1817 3.2913 3.2913 4.5059 4.5059 4.7007 4.7007 5.0299 5.0299 5.6035 5.6035 8.6720 8.6720 8.7698 8.7698 10.3854 10.3854 10.5499 10.5499 k = 0.6590-0.0805-0.3669 ( 10956 PWs) bands (ev): -39.1887 -39.1887 -36.1608 -36.1608 -17.1219 -17.1219 -15.7016 -15.7016 -15.6608 -15.6608 -5.5070 -5.5070 -5.3147 -5.3147 3.2072 3.2072 3.3400 3.3400 4.5597 4.5597 4.7254 4.7254 5.0204 5.0204 5.6024 5.6024 8.6840 8.6840 8.7731 8.7731 10.3332 10.3332 10.5315 10.5315 k = 0.6526-0.0711-0.3484 ( 10960 PWs) bands (ev): -39.1887 -39.1887 -36.1612 -36.1612 -17.1203 -17.1203 -15.6996 -15.6996 -15.6590 -15.6590 -5.5174 -5.5174 -5.3327 -5.3327 3.2345 3.2345 3.3895 3.3895 4.6094 4.6094 4.7528 4.7528 5.0126 5.0126 5.5998 5.5998 8.6981 8.6981 8.7780 8.7780 10.2771 10.2771 10.5171 10.5171 k = 0.6463-0.0618-0.3300 ( 10966 PWs) bands (ev): -39.1887 -39.1887 -36.1615 -36.1615 -17.1188 -17.1188 -15.6977 -15.6977 -15.6571 -15.6571 -5.5274 -5.5274 -5.3509 -5.3509 3.2637 3.2637 3.4388 3.4388 4.6528 4.6528 4.7857 4.7857 5.0066 5.0066 5.5959 5.5959 8.7140 8.7140 8.7844 8.7844 10.2182 10.2182 10.4911 10.4911 k = 0.6399-0.0524-0.3116 ( 10970 PWs) bands (ev): -39.1887 -39.1887 -36.1618 -36.1618 -17.1172 -17.1172 -15.6959 -15.6959 -15.6550 -15.6550 -5.5372 -5.5372 -5.3693 -5.3693 3.2949 3.2949 3.4868 3.4868 4.6890 4.6890 4.8251 4.8251 5.0026 5.0026 5.5911 5.5911 8.7309 8.7309 8.7924 8.7924 10.1573 10.1573 10.4425 10.4425 k = 0.6336-0.0430-0.2931 ( 10980 PWs) bands (ev): -39.1887 -39.1887 -36.1622 -36.1622 -17.1157 -17.1157 -15.6942 -15.6942 -15.6528 -15.6528 -5.5467 -5.5467 -5.3878 -5.3878 3.3280 3.3280 3.5326 3.5326 4.7201 4.7201 4.8688 4.8688 5.0014 5.0014 5.5858 5.5858 8.7482 8.7482 8.8021 8.8021 10.0948 10.0948 10.3960 10.3960 k = 0.6272-0.0337-0.2747 ( 10978 PWs) bands (ev): -39.1888 -39.1888 -36.1625 -36.1625 -17.1142 -17.1142 -15.6927 -15.6927 -15.6504 -15.6504 -5.5559 -5.5559 -5.4061 -5.4061 3.3630 3.3630 3.5751 3.5751 4.7493 4.7493 4.9121 4.9121 5.0046 5.0046 5.5805 5.5805 8.7647 8.7647 8.8136 8.8136 10.0311 10.0311 10.3528 10.3528 k = 0.6208-0.0243-0.2562 ( 10968 PWs) bands (ev): -39.1888 -39.1888 -36.1628 -36.1628 -17.1127 -17.1127 -15.6914 -15.6914 -15.6480 -15.6480 -5.5647 -5.5647 -5.4243 -5.4243 3.3997 3.3997 3.6134 3.6134 4.7792 4.7792 4.9469 4.9469 5.0178 5.0178 5.5760 5.5760 8.7795 8.7795 8.8273 8.8273 9.9663 9.9663 10.3140 10.3140 k = 0.6145-0.0149-0.2378 ( 10966 PWs) bands (ev): -39.1888 -39.1888 -36.1631 -36.1631 -17.1113 -17.1113 -15.6902 -15.6902 -15.6454 -15.6454 -5.5731 -5.5731 -5.4422 -5.4422 3.4380 3.4380 3.6469 3.6469 4.8114 4.8114 4.9663 4.9663 5.0461 5.0461 5.5733 5.5733 8.7920 8.7920 8.8429 8.8429 9.9005 9.9005 10.2802 10.2802 k = 0.6081-0.0056-0.2193 ( 10974 PWs) bands (ev): -39.1888 -39.1888 -36.1634 -36.1634 -17.1099 -17.1099 -15.6892 -15.6892 -15.6428 -15.6428 -5.5812 -5.5812 -5.4598 -5.4598 3.4777 3.4777 3.6749 3.6749 4.8455 4.8455 4.9772 4.9772 5.0818 5.0818 5.5737 5.5737 8.8022 8.8022 8.8597 8.8597 9.8337 9.8337 10.2521 10.2521 k = 0.6018 0.0038-0.2009 ( 10972 PWs) bands (ev): -39.1888 -39.1888 -36.1637 -36.1637 -17.1085 -17.1085 -15.6883 -15.6883 -15.6402 -15.6402 -5.5889 -5.5889 -5.4769 -5.4769 3.5188 3.5188 3.6974 3.6974 4.8782 4.8782 4.9898 4.9898 5.1165 5.1165 5.5786 5.5786 8.8105 8.8105 8.8767 8.8767 9.7660 9.7660 10.2302 10.2302 k = 0.5954 0.0132-0.1824 ( 10972 PWs) bands (ev): -39.1888 -39.1888 -36.1640 -36.1640 -17.1072 -17.1072 -15.6875 -15.6875 -15.6375 -15.6375 -5.5962 -5.5962 -5.4934 -5.4934 3.5609 3.5609 3.7145 3.7145 4.9035 4.9035 5.0122 5.0122 5.1468 5.1468 5.5891 5.5891 8.8170 8.8170 8.8932 8.8932 9.6974 9.6974 10.2150 10.2150 k = 0.5890 0.0225-0.1640 ( 10976 PWs) bands (ev): -39.1888 -39.1888 -36.1643 -36.1643 -17.1060 -17.1060 -15.6868 -15.6868 -15.6349 -15.6349 -5.6031 -5.6031 -5.5093 -5.5093 3.6037 3.6037 3.7268 3.7268 4.9171 4.9171 5.0464 5.0464 5.1729 5.1729 5.6062 5.6062 8.8219 8.8219 8.9086 8.9086 9.6280 9.6280 10.2067 10.2067 k = 0.5827 0.0319-0.1455 ( 10974 PWs) bands (ev): -39.1889 -39.1889 -36.1645 -36.1645 -17.1048 -17.1048 -15.6862 -15.6862 -15.6323 -15.6323 -5.6096 -5.6096 -5.5245 -5.5245 3.6467 3.6467 3.7351 3.7351 4.9220 4.9220 5.0834 5.0834 5.2002 5.2002 5.6296 5.6296 8.8251 8.8251 8.9226 8.9226 9.5581 9.5581 10.2052 10.2052 k = 0.5763 0.0413-0.1271 ( 10968 PWs) bands (ev): -39.1889 -39.1889 -36.1648 -36.1648 -17.1037 -17.1037 -15.6857 -15.6857 -15.6298 -15.6298 -5.6156 -5.6156 -5.5388 -5.5388 3.6885 3.6885 3.7413 3.7413 4.9222 4.9222 5.1095 5.1095 5.2381 5.2381 5.6586 5.6586 8.8264 8.8264 8.9352 8.9352 9.4881 9.4881 10.2105 10.2105 k = 0.5700 0.0506-0.1086 ( 10954 PWs) bands (ev): -39.1889 -39.1889 -36.1650 -36.1650 -17.1026 -17.1026 -15.6853 -15.6853 -15.6274 -15.6274 -5.6212 -5.6212 -5.5523 -5.5523 3.7211 3.7211 3.7537 3.7537 4.9198 4.9198 5.1188 5.1188 5.2906 5.2906 5.6916 5.6916 8.8257 8.8257 8.9465 8.9465 9.4186 9.4186 10.2221 10.2221 k = 0.5636 0.0600-0.0902 ( 10944 PWs) bands (ev): -39.1889 -39.1889 -36.1652 -36.1652 -17.1017 -17.1017 -15.6849 -15.6849 -15.6251 -15.6251 -5.6263 -5.6263 -5.5649 -5.5649 3.7296 3.7296 3.7876 3.7876 4.9155 4.9155 5.1161 5.1161 5.3521 5.3521 5.7273 5.7273 8.8227 8.8227 8.9566 8.9566 9.3506 9.3506 10.2395 10.2395 k = 0.5572 0.0694-0.0717 ( 10944 PWs) bands (ev): -39.1889 -39.1889 -36.1654 -36.1654 -17.1008 -17.1008 -15.6846 -15.6846 -15.6229 -15.6229 -5.6310 -5.6310 -5.5765 -5.5765 3.7287 3.7287 3.8287 3.8287 4.9099 4.9099 5.1067 5.1067 5.4167 5.4167 5.7644 5.7644 8.8168 8.8168 8.9658 8.9658 9.2853 9.2853 10.2620 10.2620 k = 0.5509 0.0787-0.0533 ( 10958 PWs) bands (ev): -39.1889 -39.1889 -36.1656 -36.1656 -17.1000 -17.1000 -15.6844 -15.6844 -15.6209 -15.6209 -5.6352 -5.6352 -5.5870 -5.5870 3.7252 3.7252 3.8698 3.8698 4.9032 4.9032 5.0938 5.0938 5.4806 5.4806 5.8020 5.8020 8.8075 8.8075 8.9742 8.9742 9.2244 9.2244 10.2887 10.2887 k = 0.5445 0.0881-0.0348 ( 10970 PWs) bands (ev): -39.1889 -39.1889 -36.1658 -36.1658 -17.0993 -17.0993 -15.6842 -15.6842 -15.6191 -15.6191 -5.6389 -5.6389 -5.5964 -5.5964 3.7208 3.7208 3.9095 3.9095 4.8954 4.8954 5.0794 5.0794 5.5412 5.5412 5.8395 5.8395 8.7943 8.7943 8.9820 8.9820 9.1696 9.1696 10.3187 10.3187 k = 0.5382 0.0975-0.0164 ( 10976 PWs) bands (ev): -39.1889 -39.1889 -36.1659 -36.1659 -17.0986 -17.0986 -15.6840 -15.6840 -15.6176 -15.6176 -5.6421 -5.6421 -5.6047 -5.6047 3.7161 3.7161 3.9469 3.9469 4.8867 4.8867 5.0651 5.0651 5.5961 5.5961 5.8763 5.8763 8.7770 8.7770 8.9891 8.9891 9.1227 9.1227 10.3508 10.3508 k = 0.5318 0.1069 0.0021 ( 10976 PWs) bands (ev): -39.1889 -39.1889 -36.1660 -36.1660 -17.0981 -17.0981 -15.6838 -15.6838 -15.6162 -15.6162 -5.6448 -5.6448 -5.6117 -5.6117 3.7116 3.7116 3.9809 3.9809 4.8775 4.8775 5.0518 5.0518 5.6436 5.6436 5.9115 5.9115 8.7560 8.7560 8.9957 8.9957 9.0849 9.0849 10.3837 10.3837 k = 0.5254 0.1162 0.0205 ( 10984 PWs) bands (ev): -39.1889 -39.1889 -36.1661 -36.1661 -17.0977 -17.0977 -15.6837 -15.6837 -15.6151 -15.6151 -5.6470 -5.6470 -5.6176 -5.6176 3.7074 3.7074 4.0107 4.0107 4.8681 4.8681 5.0405 5.0405 5.6826 5.6826 5.9438 5.9438 8.7332 8.7332 9.0014 9.0014 9.0563 9.0563 10.4152 10.4152 k = 0.5191 0.1256 0.0390 ( 10998 PWs) bands (ev): -39.1889 -39.1889 -36.1662 -36.1662 -17.0973 -17.0973 -15.6837 -15.6837 -15.6142 -15.6142 -5.6488 -5.6488 -5.6221 -5.6221 3.7040 3.7040 4.0353 4.0353 4.8594 4.8594 5.0315 5.0315 5.7128 5.7128 5.9718 5.9718 8.7111 8.7111 9.0062 9.0062 9.0360 9.0360 10.4426 10.4426 k = 0.5127 0.1350 0.0574 ( 11002 PWs) bands (ev): -39.1889 -39.1889 -36.1663 -36.1663 -17.0971 -17.0971 -15.6836 -15.6836 -15.6135 -15.6135 -5.6500 -5.6500 -5.6254 -5.6254 3.7014 3.7014 4.0538 4.0538 4.8522 4.8522 5.0250 5.0250 5.7340 5.7340 5.9936 5.9936 8.6927 8.6927 9.0098 9.0098 9.0228 9.0228 10.4619 10.4619 k = 0.5064 0.1443 0.0759 ( 11008 PWs) bands (ev): -39.1889 -39.1889 -36.1663 -36.1663 -17.0969 -17.0969 -15.6836 -15.6836 -15.6131 -15.6131 -5.6507 -5.6507 -5.6274 -5.6274 3.6998 3.6998 4.0652 4.0652 4.8475 4.8475 5.0211 5.0211 5.7466 5.7466 6.0074 6.0074 8.6805 8.6805 9.0121 9.0121 9.0154 9.0154 10.4713 10.4713 k = 0.5000 0.1537 0.0943 ( 10996 PWs) bands (ev): -39.1889 -39.1889 -36.1663 -36.1663 -17.0969 -17.0969 -15.6836 -15.6836 -15.6130 -15.6130 -5.6510 -5.6510 -5.6281 -5.6281 3.6993 3.6993 4.0691 4.0691 4.8459 4.8459 5.0199 5.0199 5.7507 5.7507 6.0121 6.0121 8.6763 8.6763 9.0125 9.0125 9.0134 9.0134 10.4738 10.4738 k = 0.5000 0.1537 0.0943 ( 10996 PWs) bands (ev): -39.1889 -39.1889 -36.1663 -36.1663 -17.0969 -17.0969 -15.6836 -15.6836 -15.6130 -15.6130 -5.6510 -5.6510 -5.6281 -5.6281 3.6993 3.6993 4.0691 4.0691 4.8459 4.8459 5.0199 5.0199 5.7507 5.7507 6.0121 6.0121 8.6763 8.6763 9.0125 9.0125 9.0134 9.0134 10.4738 10.4738 k = 0.4800 0.1475 0.0906 ( 10996 PWs) bands (ev): -39.1889 -39.1889 -36.1663 -36.1663 -17.0969 -17.0969 -15.6836 -15.6836 -15.6130 -15.6130 -5.6700 -5.6700 -5.6087 -5.6087 3.6714 3.6714 4.0992 4.0992 4.8452 4.8452 5.0191 5.0191 5.7520 5.7520 6.0132 6.0132 8.6775 8.6775 9.0124 9.0124 9.0133 9.0133 10.4739 10.4739 k = 0.4600 0.1414 0.0868 ( 10993 PWs) bands (ev): -39.1889 -39.1889 -36.1663 -36.1663 -17.0969 -17.0969 -15.6836 -15.6836 -15.6130 -15.6130 -5.6968 -5.6968 -5.5811 -5.5811 3.6051 3.6051 4.1721 4.1721 4.8430 4.8430 5.0170 5.0170 5.7556 5.7556 6.0165 6.0165 8.6812 8.6812 9.0121 9.0121 9.0133 9.0133 10.4744 10.4744 k = 0.4400 0.1353 0.0830 ( 10999 PWs) bands (ev): -39.1889 -39.1889 -36.1663 -36.1663 -17.0969 -17.0969 -15.6835 -15.6835 -15.6130 -15.6130 -5.7239 -5.7239 -5.5526 -5.5526 3.5229 3.5229 4.2651 4.2651 4.8395 4.8395 5.0135 5.0135 5.7617 5.7617 6.0218 6.0218 8.6874 8.6874 9.0117 9.0117 9.0131 9.0131 10.4753 10.4753 k = 0.4200 0.1291 0.0792 ( 10981 PWs) bands (ev): -39.1889 -39.1889 -36.1663 -36.1663 -17.0969 -17.0969 -15.6835 -15.6835 -15.6130 -15.6130 -5.7505 -5.7505 -5.5241 -5.5241 3.4355 3.4355 4.3675 4.3675 4.8349 4.8349 5.0087 5.0087 5.7700 5.7700 6.0290 6.0290 8.6959 8.6959 9.0110 9.0110 9.0128 9.0128 10.4766 10.4766 k = 0.4000 0.1230 0.0755 ( 10981 PWs) bands (ev): -39.1889 -39.1889 -36.1663 -36.1663 -17.0969 -17.0969 -15.6835 -15.6835 -15.6130 -15.6130 -5.7765 -5.7765 -5.4956 -5.4956 3.3471 3.3471 4.4747 4.4747 4.8294 4.8294 5.0028 5.0028 5.7805 5.7805 6.0381 6.0381 8.7068 8.7068 9.0100 9.0100 9.0124 9.0124 10.4786 10.4786 k = 0.3800 0.1168 0.0717 ( 10975 PWs) bands (ev): -39.1889 -39.1889 -36.1663 -36.1663 -17.0968 -17.0968 -15.6835 -15.6835 -15.6130 -15.6130 -5.8019 -5.8019 -5.4673 -5.4673 3.2597 3.2597 4.5842 4.5842 4.8237 4.8237 4.9959 4.9959 5.7929 5.7929 6.0488 6.0488 8.7198 8.7198 9.0087 9.0087 9.0117 9.0117 10.4813 10.4813 k = 0.3600 0.1107 0.0679 ( 10963 PWs) bands (ev): -39.1889 -39.1889 -36.1663 -36.1663 -17.0968 -17.0968 -15.6834 -15.6834 -15.6130 -15.6130 -5.8264 -5.8264 -5.4394 -5.4394 3.1744 3.1744 4.6922 4.6922 4.8203 4.8203 4.9881 4.9881 5.8073 5.8073 6.0609 6.0609 8.7349 8.7349 9.0069 9.0069 9.0108 9.0108 10.4848 10.4848 k = 0.3400 0.1045 0.0641 ( 10972 PWs) bands (ev): -39.1889 -39.1889 -36.1663 -36.1663 -17.0968 -17.0968 -15.6834 -15.6834 -15.6130 -15.6130 -5.8500 -5.8500 -5.4121 -5.4121 3.0918 3.0918 4.7739 4.7739 4.8434 4.8434 4.9797 4.9797 5.8235 5.8235 6.0742 6.0742 8.7519 8.7519 9.0047 9.0047 9.0096 9.0096 10.4892 10.4892 k = 0.3200 0.0984 0.0604 ( 10963 PWs) bands (ev): -39.1889 -39.1889 -36.1663 -36.1663 -17.0968 -17.0968 -15.6834 -15.6834 -15.6130 -15.6130 -5.8726 -5.8726 -5.3854 -5.3854 3.0124 3.0124 4.7843 4.7843 4.9372 4.9372 4.9708 4.9708 5.8413 5.8413 6.0884 6.0884 8.7705 8.7705 9.0020 9.0020 9.0081 9.0081 10.4944 10.4944 k = 0.3000 0.0922 0.0566 ( 10951 PWs) bands (ev): -39.1889 -39.1889 -36.1663 -36.1663 -17.0968 -17.0968 -15.6833 -15.6833 -15.6130 -15.6130 -5.8943 -5.8943 -5.3594 -5.3594 2.9366 2.9366 4.7782 4.7782 4.9615 4.9615 5.0464 5.0464 5.8608 5.8608 6.1034 6.1034 8.7906 8.7906 8.9988 8.9988 9.0063 9.0063 10.4995 10.4995 k = 0.2800 0.0861 0.0528 ( 10981 PWs) bands (ev): -39.1889 -39.1889 -36.1663 -36.1663 -17.0968 -17.0968 -15.6833 -15.6833 -15.6130 -15.6130 -5.9148 -5.9148 -5.3344 -5.3344 2.8645 2.8645 4.7697 4.7697 4.9521 4.9521 5.1561 5.1561 5.8821 5.8821 6.1188 6.1188 8.8116 8.8116 8.9949 8.9949 9.0042 9.0042 10.5006 10.5006 k = 0.2600 0.0799 0.0491 ( 10987 PWs) bands (ev): -39.1889 -39.1889 -36.1663 -36.1663 -17.0968 -17.0968 -15.6832 -15.6832 -15.6130 -15.6130 -5.9341 -5.9341 -5.3104 -5.3104 2.7965 2.7965 4.7606 4.7606 4.9426 4.9426 5.2635 5.2635 5.9055 5.9055 6.1344 6.1344 8.8331 8.8331 8.9906 8.9906 9.0020 9.0020 10.4700 10.4700 k = 0.2400 0.0738 0.0453 ( 10999 PWs) bands (ev): -39.1889 -39.1889 -36.1663 -36.1663 -17.0968 -17.0968 -15.6832 -15.6832 -15.6130 -15.6130 -5.9523 -5.9523 -5.2876 -5.2876 2.7327 2.7327 4.7514 4.7514 4.9333 4.9333 5.3670 5.3670 5.9314 5.9314 6.1500 6.1500 8.8546 8.8546 8.9858 8.9858 8.9999 8.9999 10.3893 10.3893 k = 0.2200 0.0676 0.0415 ( 11001 PWs) bands (ev): -39.1889 -39.1889 -36.1663 -36.1663 -17.0968 -17.0968 -15.6832 -15.6832 -15.6130 -15.6130 -5.9691 -5.9691 -5.2660 -5.2660 2.6733 2.6733 4.7423 4.7423 4.9243 4.9243 5.4645 5.4645 5.9608 5.9608 6.1654 6.1654 8.8752 8.8752 8.9806 8.9806 8.9981 8.9981 10.2979 10.2979 k = 0.2000 0.0615 0.0377 ( 11013 PWs) bands (ev): -39.1889 -39.1889 -36.1663 -36.1663 -17.0967 -17.0967 -15.6831 -15.6831 -15.6130 -15.6130 -5.9847 -5.9847 -5.2459 -5.2459 2.6185 2.6185 4.7336 4.7336 4.9156 4.9156 5.5539 5.5539 5.9946 5.9946 6.1802 6.1802 8.8940 8.8940 8.9752 8.9752 8.9973 8.9973 10.2071 10.2071 k = 0.1800 0.0553 0.0340 ( 11010 PWs) bands (ev): -39.1889 -39.1889 -36.1663 -36.1663 -17.0967 -17.0967 -15.6831 -15.6831 -15.6130 -15.6130 -5.9989 -5.9989 -5.2273 -5.2273 2.5684 2.5684 4.7254 4.7254 4.9075 4.9075 5.6327 5.6327 6.0342 6.0342 6.1944 6.1944 8.9095 8.9095 8.9695 8.9695 8.9980 8.9980 10.1199 10.1199 k = 0.1600 0.0492 0.0302 ( 11001 PWs) bands (ev): -39.1889 -39.1889 -36.1663 -36.1663 -17.0967 -17.0967 -15.6830 -15.6830 -15.6130 -15.6130 -6.0117 -6.0117 -5.2103 -5.2103 2.5233 2.5233 4.7177 4.7177 4.9000 4.9000 5.6989 5.6989 6.0803 6.0803 6.2076 6.2076 8.9208 8.9208 8.9639 8.9639 9.0006 9.0006 10.0385 10.0385 k = 0.1400 0.0430 0.0264 ( 10992 PWs) bands (ev): -39.1889 -39.1889 -36.1663 -36.1663 -17.0967 -17.0967 -15.6830 -15.6830 -15.6130 -15.6130 -6.0230 -6.0230 -5.1951 -5.1951 2.4831 2.4831 4.7108 4.7108 4.8931 4.8931 5.7520 5.7520 6.1321 6.1321 6.2198 6.2198 8.9275 8.9275 8.9584 8.9584 9.0048 9.0048 9.9650 9.9650 k = 0.1200 0.0369 0.0226 ( 10986 PWs) bands (ev): -39.1889 -39.1889 -36.1663 -36.1663 -17.0967 -17.0967 -15.6830 -15.6830 -15.6130 -15.6130 -6.0329 -6.0329 -5.1817 -5.1817 2.4480 2.4480 4.7046 4.7046 4.8870 4.8870 5.7928 5.7928 6.1871 6.1871 6.2308 6.2308 8.9304 8.9304 8.9532 8.9532 9.0093 9.0093 9.9009 9.9009 k = 0.1000 0.0307 0.0189 ( 10986 PWs) bands (ev): -39.1889 -39.1889 -36.1663 -36.1663 -17.0967 -17.0967 -15.6830 -15.6830 -15.6130 -15.6130 -6.0414 -6.0414 -5.1702 -5.1702 2.4182 2.4182 4.6993 4.6993 4.8818 4.8818 5.8234 5.8234 6.2403 6.2403 6.2417 6.2417 8.9307 8.9307 8.9485 8.9485 9.0125 9.0125 9.8475 9.8475 k = 0.0800 0.0246 0.0151 ( 10989 PWs) bands (ev): -39.1889 -39.1889 -36.1663 -36.1663 -17.0967 -17.0967 -15.6829 -15.6829 -15.6130 -15.6130 -6.0483 -6.0483 -5.1607 -5.1607 2.3937 2.3937 4.6949 4.6949 4.8774 4.8774 5.8459 5.8459 6.2483 6.2483 6.2921 6.2921 8.9295 8.9295 8.9445 8.9445 9.0137 9.0137 9.8054 9.8054 k = 0.0600 0.0184 0.0113 ( 11007 PWs) bands (ev): -39.1889 -39.1889 -36.1663 -36.1663 -17.0967 -17.0967 -15.6829 -15.6829 -15.6130 -15.6130 -6.0537 -6.0537 -5.1532 -5.1532 2.3745 2.3745 4.6914 4.6914 4.8740 4.8740 5.8620 5.8620 6.2546 6.2546 6.3348 6.3348 8.9278 8.9278 8.9412 8.9412 9.0129 9.0129 9.7744 9.7744 k = 0.0400 0.0123 0.0075 ( 10995 PWs) bands (ev): -39.1889 -39.1889 -36.1663 -36.1663 -17.0967 -17.0967 -15.6829 -15.6829 -15.6130 -15.6130 -6.0576 -6.0576 -5.1478 -5.1478 2.3608 2.3608 4.6889 4.6889 4.8715 4.8715 5.8728 5.8728 6.2592 6.2592 6.3673 6.3673 8.9261 8.9261 8.9387 8.9387 9.0111 9.0111 9.7537 9.7537 k = 0.0200 0.0061 0.0038 ( 10992 PWs) bands (ev): -39.1889 -39.1889 -36.1663 -36.1663 -17.0967 -17.0967 -15.6829 -15.6829 -15.6130 -15.6130 -6.0599 -6.0599 -5.1446 -5.1446 2.3525 2.3525 4.6873 4.6873 4.8700 4.8700 5.8791 5.8791 6.2620 6.2620 6.3876 6.3876 8.9249 8.9249 8.9372 8.9372 9.0094 9.0094 9.7420 9.7420 k = 0.0000 0.0000 0.0000 ( 11007 PWs) bands (ev): -39.1889 -39.1889 -36.1663 -36.1663 -17.0967 -17.0967 -15.6829 -15.6829 -15.6130 -15.6130 -6.0607 -6.0607 -5.1435 -5.1435 2.3498 2.3498 4.6868 4.6868 4.8695 4.8695 5.8811 5.8811 6.2629 6.2629 6.3945 6.3945 8.9244 8.9244 8.9367 8.9367 9.0087 9.0087 9.7382 9.7382 k = 0.0000 0.0000 0.0000 ( 11007 PWs) bands (ev): -39.1889 -39.1889 -36.1663 -36.1663 -17.0967 -17.0967 -15.6829 -15.6829 -15.6130 -15.6130 -6.0607 -6.0607 -5.1435 -5.1435 2.3498 2.3498 4.6868 4.6868 4.8695 4.8695 5.8811 5.8811 6.2629 6.2629 6.3945 6.3945 8.9244 8.9244 8.9367 8.9367 9.0087 9.0087 9.7382 9.7382 k = 0.0064-0.0094-0.0185 ( 10997 PWs) bands (ev): -39.1889 -39.1889 -36.1663 -36.1663 -17.0967 -17.0967 -15.6829 -15.6829 -15.6131 -15.6131 -6.0599 -6.0599 -5.1435 -5.1435 2.3511 2.3511 4.6853 4.6853 4.8678 4.8678 5.8778 5.8778 6.2582 6.2582 6.3924 6.3924 8.9253 8.9253 8.9378 8.9378 9.0096 9.0096 9.7450 9.7450 k = 0.0127-0.0188-0.0370 ( 10989 PWs) bands (ev): -39.1889 -39.1889 -36.1663 -36.1663 -17.0969 -17.0969 -15.6829 -15.6829 -15.6135 -15.6135 -6.0577 -6.0577 -5.1435 -5.1435 2.3552 2.3552 4.6808 4.6808 4.8628 4.8628 5.8677 5.8677 6.2444 6.2444 6.3863 6.3863 8.9265 8.9265 8.9423 8.9423 9.0123 9.0123 9.7655 9.7655 k = 0.0191-0.0282-0.0555 ( 10997 PWs) bands (ev): -39.1889 -39.1889 -36.1662 -36.1662 -17.0971 -17.0971 -15.6830 -15.6830 -15.6142 -15.6142 -6.0539 -6.0539 -5.1434 -5.1434 2.3618 2.3618 4.6729 4.6729 4.8550 4.8550 5.8503 5.8503 6.2221 6.2221 6.3766 6.3766 8.9265 8.9265 8.9505 8.9505 9.0176 9.0176 9.7994 9.7994 k = 0.0255-0.0376-0.0740 ( 11001 PWs) bands (ev): -39.1889 -39.1889 -36.1661 -36.1661 -17.0975 -17.0975 -15.6831 -15.6831 -15.6151 -15.6151 -6.0487 -6.0487 -5.1433 -5.1433 2.3712 2.3712 4.6615 4.6615 4.8448 4.8448 5.8249 5.8249 6.1925 6.1925 6.3638 6.3638 8.9257 8.9257 8.9605 8.9605 9.0266 9.0266 9.8462 9.8462 k = 0.0319-0.0469-0.0924 ( 10987 PWs) bands (ev): -39.1889 -39.1889 -36.1660 -36.1660 -17.0979 -17.0979 -15.6832 -15.6832 -15.6162 -15.6162 -6.0420 -6.0420 -5.1432 -5.1432 2.3832 2.3832 4.6461 4.6461 4.8330 4.8330 5.7907 5.7907 6.1572 6.1572 6.3480 6.3480 8.9246 8.9246 8.9699 8.9699 9.0406 9.0406 9.9052 9.9052 k = 0.0382-0.0563-0.1109 ( 10981 PWs) bands (ev): -39.1889 -39.1889 -36.1659 -36.1659 -17.0984 -17.0984 -15.6833 -15.6833 -15.6176 -15.6176 -6.0338 -6.0338 -5.1431 -5.1431 2.3978 2.3978 4.6265 4.6265 4.8200 4.8200 5.7472 5.7472 6.1183 6.1183 6.3292 6.3292 8.9238 8.9238 8.9775 8.9775 9.0602 9.0602 9.9752 9.9752 k = 0.0446-0.0657-0.1294 ( 10987 PWs) bands (ev): -39.1889 -39.1889 -36.1658 -36.1658 -17.0991 -17.0991 -15.6835 -15.6835 -15.6192 -15.6192 -6.0242 -6.0242 -5.1429 -5.1429 2.4149 2.4149 4.6027 4.6027 4.8062 4.8062 5.6944 5.6944 6.0771 6.0771 6.3072 6.3072 8.9237 8.9237 8.9832 8.9832 9.0847 9.0847 10.0551 10.0551 k = 0.0510-0.0751-0.1479 ( 10985 PWs) bands (ev): -39.1889 -39.1889 -36.1656 -36.1656 -17.0998 -17.0998 -15.6837 -15.6837 -15.6210 -15.6210 -6.0133 -6.0133 -5.1428 -5.1428 2.4346 2.4346 4.5750 4.5750 4.7916 4.7916 5.6332 5.6332 6.0347 6.0347 6.2818 6.2818 8.9246 8.9246 8.9877 8.9877 9.1132 9.1132 10.1429 10.1429 k = 0.0574-0.0845-0.1664 ( 10973 PWs) bands (ev): -39.1889 -39.1889 -36.1654 -36.1654 -17.1006 -17.1006 -15.6840 -15.6840 -15.6229 -15.6229 -6.0010 -6.0010 -5.1426 -5.1426 2.4568 2.4568 4.5437 4.5437 4.7757 4.7757 5.5649 5.5649 5.9913 5.9913 6.2529 6.2529 8.9267 8.9267 8.9914 8.9914 9.1452 9.1452 10.2299 10.2299 k = 0.0637-0.0939-0.1849 ( 10975 PWs) bands (ev): -39.1889 -39.1889 -36.1652 -36.1652 -17.1015 -17.1015 -15.6843 -15.6843 -15.6251 -15.6251 -5.9873 -5.9873 -5.1424 -5.1424 2.4814 2.4814 4.5095 4.5095 4.7580 4.7580 5.4915 5.4915 5.9470 5.9470 6.2204 6.2204 8.9304 8.9304 8.9948 8.9948 9.1803 9.1803 10.2489 10.2489 k = 0.0701-0.1033-0.2034 ( 10979 PWs) bands (ev): -39.1889 -39.1889 -36.1650 -36.1650 -17.1025 -17.1025 -15.6847 -15.6847 -15.6274 -15.6274 -5.9724 -5.9724 -5.1423 -5.1423 2.5084 2.5084 4.4729 4.4729 4.7375 4.7375 5.4151 5.4151 5.9015 5.9015 6.1842 6.1842 8.9355 8.9355 8.9979 8.9979 9.2182 9.2182 10.2740 10.2740 k = 0.0765-0.1127-0.2219 ( 10971 PWs) bands (ev): -39.1889 -39.1889 -36.1648 -36.1648 -17.1035 -17.1035 -15.6851 -15.6851 -15.6298 -15.6298 -5.9563 -5.9563 -5.1421 -5.1421 2.5378 2.5378 4.4346 4.4346 4.7131 4.7131 5.3380 5.3380 5.8545 5.8545 6.1445 6.1445 8.9422 8.9422 9.0012 9.0012 9.2589 9.2589 10.3064 10.3064 k = 0.0829-0.1220-0.2403 ( 10975 PWs) bands (ev): -39.1889 -39.1889 -36.1645 -36.1645 -17.1046 -17.1046 -15.6856 -15.6856 -15.6323 -15.6323 -5.9390 -5.9390 -5.1420 -5.1420 2.5693 2.5693 4.3951 4.3951 4.6834 4.6834 5.2626 5.2626 5.8060 5.8060 6.1014 6.1014 8.9500 8.9500 9.0048 9.0048 9.3024 9.3024 10.3461 10.3461 k = 0.0892-0.1314-0.2588 ( 10973 PWs) bands (ev): -39.1888 -39.1888 -36.1643 -36.1643 -17.1058 -17.1058 -15.6862 -15.6862 -15.6349 -15.6349 -5.9207 -5.9207 -5.1418 -5.1418 2.6031 2.6031 4.3549 4.3549 4.6471 4.6471 5.1911 5.1911 5.7557 5.7557 6.0551 6.0551 8.9588 8.9588 9.0092 9.0092 9.3488 9.3488 10.3929 10.3929 k = 0.0956-0.1408-0.2773 ( 10967 PWs) bands (ev): -39.1888 -39.1888 -36.1640 -36.1640 -17.1071 -17.1071 -15.6869 -15.6869 -15.6376 -15.6376 -5.9013 -5.9013 -5.1417 -5.1417 2.6389 2.6389 4.3143 4.3143 4.6028 4.6028 5.1253 5.1253 5.7038 5.7038 6.0060 6.0060 8.9679 8.9679 9.0147 9.0147 9.3980 9.3980 10.3982 10.3982 k = 0.1020-0.1502-0.2958 ( 10953 PWs) bands (ev): -39.1888 -39.1888 -36.1637 -36.1637 -17.1084 -17.1084 -15.6877 -15.6877 -15.6402 -15.6402 -5.8809 -5.8809 -5.1416 -5.1416 2.6767 2.6767 4.2738 4.2738 4.5500 4.5500 5.0667 5.0667 5.6502 5.6502 5.9545 5.9545 8.9768 8.9768 9.0219 9.0219 9.4501 9.4501 10.3714 10.3714 k = 0.1084-0.1596-0.3143 ( 10943 PWs) bands (ev): -39.1888 -39.1888 -36.1634 -36.1634 -17.1097 -17.1097 -15.6887 -15.6887 -15.6429 -15.6429 -5.8596 -5.8596 -5.1416 -5.1416 2.7164 2.7164 4.2336 4.2336 4.4889 4.4889 5.0153 5.0153 5.5952 5.5952 5.9010 5.9010 8.9850 8.9850 9.0313 9.0313 9.5051 9.5051 10.3446 10.3446 k = 0.1147-0.1690-0.3328 ( 10953 PWs) bands (ev): -39.1888 -39.1888 -36.1631 -36.1631 -17.1112 -17.1112 -15.6898 -15.6898 -15.6455 -15.6455 -5.8374 -5.8374 -5.1416 -5.1416 2.7579 2.7579 4.1939 4.1939 4.4205 4.4205 4.9706 4.9706 5.5388 5.5388 5.8459 5.8459 8.9924 8.9924 9.0429 9.0429 9.5629 9.5629 10.3186 10.3186 k = 0.1211-0.1784-0.3513 ( 10949 PWs) bands (ev): -39.1888 -39.1888 -36.1628 -36.1628 -17.1126 -17.1126 -15.6910 -15.6910 -15.6480 -15.6480 -5.8145 -5.8145 -5.1416 -5.1416 2.8010 2.8010 4.1549 4.1549 4.3466 4.3466 4.9312 4.9312 5.4812 5.4812 5.7897 5.7897 8.9991 8.9991 9.0566 9.0566 9.6235 9.6235 10.2937 10.2937 k = 0.1275-0.1878-0.3698 ( 10957 PWs) bands (ev): -39.1888 -39.1888 -36.1625 -36.1625 -17.1141 -17.1141 -15.6924 -15.6924 -15.6505 -15.6505 -5.7910 -5.7910 -5.1417 -5.1417 2.8456 2.8456 4.1166 4.1166 4.2693 4.2693 4.8955 4.8955 5.4226 5.4226 5.7328 5.7328 9.0057 9.0057 9.0718 9.0718 9.6869 9.6869 10.2702 10.2702 k = 0.1338-0.1971-0.3882 ( 10959 PWs) bands (ev): -39.1887 -39.1887 -36.1621 -36.1621 -17.1156 -17.1156 -15.6939 -15.6939 -15.6528 -15.6528 -5.7668 -5.7668 -5.1418 -5.1418 2.8916 2.8916 4.0786 4.0786 4.1906 4.1906 4.8624 4.8624 5.3630 5.3630 5.6757 5.6757 9.0126 9.0126 9.0881 9.0881 9.7529 9.7529 10.2483 10.2483 k = 0.1402-0.2065-0.4067 ( 10957 PWs) bands (ev): -39.1887 -39.1887 -36.1618 -36.1618 -17.1172 -17.1172 -15.6956 -15.6956 -15.6550 -15.6550 -5.7422 -5.7422 -5.1420 -5.1420 2.9387 2.9387 4.0397 4.0397 4.1134 4.1134 4.8306 4.8306 5.3028 5.3028 5.6188 5.6188 9.0201 9.0201 9.1054 9.1054 9.8215 9.8215 10.2281 10.2281 k = 0.1466-0.2159-0.4252 ( 10953 PWs) bands (ev): -39.1887 -39.1887 -36.1615 -36.1615 -17.1187 -17.1187 -15.6974 -15.6974 -15.6570 -15.6570 -5.7171 -5.7171 -5.1423 -5.1423 2.9868 2.9868 3.9935 3.9935 4.0452 4.0452 4.7993 4.7993 5.2419 5.2419 5.5626 5.5626 9.0285 9.0285 9.1232 9.1232 9.8925 9.8925 10.2098 10.2098 k = 0.1530-0.2253-0.4437 ( 10951 PWs) bands (ev): -39.1887 -39.1887 -36.1612 -36.1612 -17.1203 -17.1203 -15.6994 -15.6994 -15.6589 -15.6589 -5.6917 -5.6917 -5.1426 -5.1426 3.0357 3.0357 3.9299 3.9299 3.9971 3.9971 4.7680 4.7680 5.1806 5.1806 5.5075 5.5075 9.0379 9.0379 9.1416 9.1416 9.9655 9.9655 10.1935 10.1935 k = 0.1593-0.2347-0.4622 ( 10939 PWs) bands (ev): -39.1887 -39.1887 -36.1608 -36.1608 -17.1218 -17.1218 -15.7015 -15.7015 -15.6607 -15.6607 -5.6661 -5.6661 -5.1431 -5.1431 3.0849 3.0849 3.8571 3.8571 3.9617 3.9617 4.7362 4.7362 5.1189 5.1189 5.4538 5.4538 9.0486 9.0486 9.1604 9.1604 10.0404 10.0404 10.1792 10.1792 k = 0.1657-0.2441-0.4807 ( 10943 PWs) bands (ev): -39.1887 -39.1887 -36.1605 -36.1605 -17.1234 -17.1234 -15.7036 -15.7036 -15.6624 -15.6624 -5.6404 -5.6404 -5.1436 -5.1436 3.1342 3.1342 3.7839 3.7839 3.9311 3.9311 4.7038 4.7038 5.0569 5.0569 5.4020 5.4020 9.0605 9.0605 9.1794 9.1794 10.1166 10.1166 10.1673 10.1673 k = 0.1721-0.2535-0.4992 ( 10937 PWs) bands (ev): -39.1886 -39.1886 -36.1602 -36.1602 -17.1249 -17.1249 -15.7059 -15.7059 -15.6639 -15.6639 -5.6146 -5.6146 -5.1442 -5.1442 3.1828 3.1828 3.7131 3.7131 3.9033 3.9033 4.6705 4.6705 4.9949 4.9949 5.3523 5.3523 9.0738 9.0738 9.1988 9.1988 10.1559 10.1559 10.1954 10.1954 k = 0.1785-0.2629-0.5177 ( 10942 PWs) bands (ev): -39.1886 -39.1886 -36.1599 -36.1599 -17.1264 -17.1264 -15.7081 -15.7081 -15.6654 -15.6654 -5.5888 -5.5888 -5.1449 -5.1449 3.2299 3.2299 3.6462 3.6462 3.8777 3.8777 4.6365 4.6365 4.9328 4.9328 5.3050 5.3050 9.0885 9.0885 9.2183 9.2183 10.1486 10.1486 10.2728 10.2728 k = 0.1848-0.2722-0.5361 ( 10938 PWs) bands (ev): -39.1886 -39.1886 -36.1595 -36.1595 -17.1279 -17.1279 -15.7104 -15.7104 -15.6668 -15.6668 -5.5632 -5.5632 -5.1456 -5.1456 3.2736 3.2736 3.5852 3.5852 3.8542 3.8542 4.6018 4.6018 4.8708 4.8708 5.2605 5.2605 9.1046 9.1046 9.2380 9.2380 10.1431 10.1431 10.3503 10.3503 k = 0.1912-0.2816-0.5546 ( 10932 PWs) bands (ev): -39.1886 -39.1886 -36.1592 -36.1592 -17.1294 -17.1294 -15.7126 -15.7126 -15.6681 -15.6681 -5.5379 -5.5379 -5.1465 -5.1465 3.3099 3.3099 3.5341 3.5341 3.8328 3.8328 4.5667 4.5667 4.8090 4.8090 5.2190 5.2190 9.1220 9.1220 9.2578 9.2578 10.1401 10.1401 10.4264 10.4264 k = 0.1976-0.2910-0.5731 ( 10938 PWs) bands (ev): -39.1886 -39.1886 -36.1589 -36.1589 -17.1308 -17.1308 -15.7148 -15.7148 -15.6693 -15.6693 -5.5129 -5.5129 -5.1475 -5.1475 3.3291 3.3291 3.5020 3.5020 3.8136 3.8136 4.5314 4.5314 4.7476 4.7476 5.1807 5.1807 9.1407 9.1407 9.2777 9.2777 10.1395 10.1395 10.4996 10.4996 k = 0.2040-0.3004-0.5916 ( 10946 PWs) bands (ev): -39.1886 -39.1886 -36.1586 -36.1586 -17.1321 -17.1321 -15.7169 -15.7169 -15.6706 -15.6706 -5.4883 -5.4883 -5.1486 -5.1486 3.3200 3.3200 3.4998 3.4998 3.7966 3.7966 4.4965 4.4965 4.6867 4.6867 5.1457 5.1457 9.1604 9.1604 9.2978 9.2978 10.1415 10.1415 10.5683 10.5683 k = 0.2103-0.3098-0.6101 ( 10948 PWs) bands (ev): -39.1886 -39.1886 -36.1584 -36.1584 -17.1335 -17.1335 -15.7189 -15.7189 -15.6717 -15.6717 -5.4643 -5.4643 -5.1498 -5.1498 3.2892 3.2892 3.5198 3.5198 3.7822 3.7822 4.4625 4.4625 4.6265 4.6265 5.1143 5.1143 9.1812 9.1812 9.3179 9.3179 10.1463 10.1463 10.6301 10.6301 k = 0.2167-0.3192-0.6286 ( 10944 PWs) bands (ev): -39.1886 -39.1886 -36.1581 -36.1581 -17.1347 -17.1347 -15.7208 -15.7208 -15.6729 -15.6729 -5.4409 -5.4409 -5.1511 -5.1511 3.2510 3.2510 3.5466 3.5466 3.7707 3.7707 4.4301 4.4301 4.5674 4.5674 5.0864 5.0864 9.2029 9.2029 9.3382 9.3382 10.1540 10.1540 10.6822 10.6822 k = 0.2231-0.3286-0.6471 ( 10946 PWs) bands (ev): -39.1885 -39.1885 -36.1578 -36.1578 -17.1359 -17.1359 -15.7226 -15.7226 -15.6741 -15.6741 -5.4182 -5.4182 -5.1524 -5.1524 3.2125 3.2125 3.5718 3.5718 3.7624 3.7624 4.3999 4.3999 4.5100 4.5100 5.0623 5.0623 9.2252 9.2252 9.3586 9.3586 10.1648 10.1648 10.7214 10.7214 k = 0.2294-0.3380-0.6656 ( 10944 PWs) bands (ev): -39.1885 -39.1885 -36.1576 -36.1576 -17.1371 -17.1371 -15.7242 -15.7242 -15.6752 -15.6752 -5.3963 -5.3963 -5.1539 -5.1539 3.1763 3.1763 3.5913 3.5913 3.7575 3.7575 4.3717 4.3717 4.4559 4.4559 5.0419 5.0419 9.2481 9.2481 9.3792 9.3792 10.1787 10.1787 10.7444 10.7444 k = 0.2358-0.3473-0.6840 ( 10942 PWs) bands (ev): -39.1885 -39.1885 -36.1574 -36.1574 -17.1381 -17.1381 -15.7257 -15.7257 -15.6763 -15.6763 -5.3753 -5.3753 -5.1555 -5.1555 3.1435 3.1435 3.6034 3.6034 3.7550 3.7550 4.3421 4.3421 4.4102 4.4102 5.0252 5.0252 9.2713 9.2713 9.3999 9.3999 10.1959 10.1959 10.7487 10.7487 k = 0.2422-0.3567-0.7025 ( 10944 PWs) bands (ev): -39.1885 -39.1885 -36.1572 -36.1572 -17.1391 -17.1391 -15.7271 -15.7271 -15.6775 -15.6775 -5.3552 -5.3552 -5.1572 -5.1572 3.1149 3.1149 3.6081 3.6081 3.7531 3.7531 4.3035 4.3035 4.3820 4.3820 5.0123 5.0123 9.2948 9.2948 9.4207 9.4207 10.2165 10.2165 10.7331 10.7331 k = 0.2486-0.3661-0.7210 ( 10936 PWs) bands (ev): -39.1885 -39.1885 -36.1570 -36.1570 -17.1401 -17.1401 -15.7283 -15.7283 -15.6786 -15.6786 -5.3361 -5.3361 -5.1590 -5.1590 3.0907 3.0907 3.6065 3.6065 3.7494 3.7494 4.2553 4.2553 4.3728 4.3728 5.0031 5.0031 9.3185 9.3185 9.4417 9.4417 10.2403 10.2403 10.6982 10.6982 k = 0.2549-0.3755-0.7395 ( 10940 PWs) bands (ev): -39.1885 -39.1885 -36.1568 -36.1568 -17.1409 -17.1409 -15.7293 -15.7293 -15.6797 -15.6797 -5.3180 -5.3180 -5.1609 -5.1609 3.0710 3.0710 3.5996 3.5996 3.7427 3.7427 4.2034 4.2034 4.3770 4.3770 4.9975 4.9975 9.3423 9.3423 9.4630 9.4630 10.2673 10.2673 10.6462 10.6462 k = 0.2613-0.3849-0.7580 ( 10936 PWs) bands (ev): -39.1885 -39.1885 -36.1566 -36.1566 -17.1417 -17.1417 -15.7302 -15.7302 -15.6808 -15.6808 -5.3011 -5.3011 -5.1629 -5.1629 3.0561 3.0561 3.5876 3.5876 3.7333 3.7333 4.1508 4.1508 4.3911 4.3911 4.9955 4.9955 9.3662 9.3662 9.4844 9.4844 10.2966 10.2966 10.5808 10.5808 k = 0.2677-0.3943-0.7765 ( 10938 PWs) bands (ev): -39.1885 -39.1885 -36.1565 -36.1565 -17.1424 -17.1424 -15.7309 -15.7309 -15.6819 -15.6819 -5.2853 -5.2853 -5.1650 -5.1650 3.0459 3.0459 3.5700 3.5700 3.7230 3.7230 4.0985 4.0985 4.4128 4.4128 4.9968 4.9968 9.3901 9.3901 9.5061 9.5061 10.3257 10.3257 10.5075 10.5075 k = 0.2741-0.4037-0.7950 ( 10942 PWs) bands (ev): -39.1885 -39.1885 -36.1563 -36.1563 -17.1430 -17.1430 -15.7315 -15.7315 -15.6829 -15.6829 -5.2707 -5.2707 -5.1672 -5.1672 3.0406 3.0406 3.5462 3.5462 3.7139 3.7139 4.0471 4.0471 4.4401 4.4401 5.0014 5.0014 9.4141 9.4141 9.5281 9.5281 10.3391 10.3391 10.4446 10.4446 k = 0.2804-0.4131-0.8135 ( 10946 PWs) bands (ev): -39.1885 -39.1885 -36.1562 -36.1562 -17.1436 -17.1436 -15.7319 -15.7319 -15.6839 -15.6839 -5.2573 -5.2573 -5.1694 -5.1694 3.0401 3.0401 3.5162 3.5162 3.7074 3.7074 3.9969 3.9969 4.4715 4.4715 5.0091 5.0091 9.4380 9.4380 9.5503 9.5503 10.2888 10.2888 10.4427 10.4427 k = 0.2868-0.4224-0.8319 ( 10948 PWs) bands (ev): -39.1885 -39.1885 -36.1561 -36.1561 -17.1441 -17.1441 -15.7323 -15.7323 -15.6849 -15.6849 -5.2452 -5.2452 -5.1717 -5.1717 3.0444 3.0444 3.4807 3.4807 3.7039 3.7039 3.9481 3.9481 4.5054 4.5054 5.0196 5.0196 9.4618 9.4618 9.5727 9.5727 10.2002 10.2002 10.4783 10.4783 k = 0.2932-0.4318-0.8504 ( 10946 PWs) bands (ev): -39.1885 -39.1885 -36.1560 -36.1560 -17.1445 -17.1445 -15.7325 -15.7325 -15.6858 -15.6858 -5.2343 -5.2343 -5.1741 -5.1741 3.0534 3.0534 3.4410 3.4410 3.7032 3.7032 3.9013 3.9013 4.5408 4.5408 5.0329 5.0329 9.4851 9.4851 9.5953 9.5953 10.1034 10.1034 10.5232 10.5232 k = 0.2996-0.4412-0.8689 ( 10946 PWs) bands (ev): -39.1885 -39.1885 -36.1559 -36.1559 -17.1448 -17.1448 -15.7326 -15.7326 -15.6866 -15.6866 -5.2247 -5.2247 -5.1764 -5.1764 3.0670 3.0670 3.3983 3.3983 3.7043 3.7043 3.8571 3.8571 4.5768 4.5768 5.0485 5.0485 9.5069 9.5069 9.6179 9.6179 10.0056 10.0056 10.5727 10.5727 k = 0.3059-0.4506-0.8874 ( 10948 PWs) bands (ev): -39.1885 -39.1885 -36.1559 -36.1559 -17.1451 -17.1451 -15.7326 -15.7326 -15.6873 -15.6873 -5.2163 -5.2163 -5.1788 -5.1788 3.0847 3.0847 3.3538 3.3538 3.7052 3.7052 3.8176 3.8176 4.6126 4.6126 5.0663 5.0663 9.5250 9.5250 9.6401 9.6401 9.9115 9.9115 10.6254 10.6254 k = 0.3123-0.4600-0.9059 ( 10954 PWs) bands (ev): -39.1885 -39.1885 -36.1558 -36.1558 -17.1453 -17.1453 -15.7326 -15.7326 -15.6879 -15.6879 -5.2093 -5.2093 -5.1812 -5.1812 3.1058 3.1058 3.3089 3.3089 3.7005 3.7005 3.7879 3.7879 4.6478 4.6478 5.0860 5.0860 9.5328 9.5328 9.6613 9.6613 9.8296 9.8296 10.6807 10.6807 k = 0.3187-0.4694-0.9244 ( 10952 PWs) bands (ev): -39.1885 -39.1885 -36.1558 -36.1558 -17.1455 -17.1455 -15.7325 -15.7325 -15.6884 -15.6884 -5.2036 -5.2036 -5.1833 -5.1833 3.1281 3.1281 3.2663 3.2663 3.6822 3.6822 3.7761 3.7761 4.6820 4.6820 5.1073 5.1073 9.5165 9.5165 9.6800 9.6800 9.7761 9.7761 10.7383 10.7383 k = 0.3251-0.4788-0.9429 ( 10936 PWs) bands (ev): -39.1885 -39.1885 -36.1558 -36.1558 -17.1455 -17.1455 -15.7325 -15.7325 -15.6887 -15.6887 -5.1996 -5.1996 -5.1850 -5.1850 3.1426 3.1426 3.2351 3.2351 3.6521 3.6521 3.7805 3.7805 4.7147 4.7147 5.1299 5.1299 9.4633 9.4633 9.6970 9.6970 9.7632 9.7632 10.7979 10.7979 k = 0.3314-0.4882-0.9614 ( 10934 PWs) bands (ev): -39.1884 -39.1884 -36.1557 -36.1557 -17.1456 -17.1456 -15.7324 -15.7324 -15.6889 -15.6889 -5.1976 -5.1976 -5.1858 -5.1858 3.1279 3.1279 3.2368 3.2368 3.6179 3.6179 3.7935 3.7935 4.7458 4.7458 5.1533 5.1533 9.3834 9.3834 9.7167 9.7167 9.7770 9.7770 10.8591 10.8591 k = 0.3378-0.4976-0.9799 ( 10928 PWs) bands (ev): -39.1884 -39.1884 -36.1558 -36.1558 -17.1456 -17.1456 -15.7325 -15.7325 -15.6888 -15.6888 -5.1977 -5.1977 -5.1855 -5.1855 3.0898 3.0898 3.2653 3.2653 3.5839 3.5839 3.8116 3.8116 4.7751 4.7751 5.1774 5.1774 9.2917 9.2917 9.7395 9.7395 9.8022 9.8022 10.9217 10.9217 k = 0.3442-0.5069-0.9983 ( 10928 PWs) bands (ev): -39.1884 -39.1884 -36.1558 -36.1558 -17.1455 -17.1455 -15.7325 -15.7325 -15.6886 -15.6886 -5.1992 -5.1992 -5.1847 -5.1847 3.0452 3.0452 3.3025 3.3025 3.5524 3.5524 3.8333 3.8333 4.8023 4.8023 5.2016 5.2016 9.1956 9.1956 9.7631 9.7631 9.8335 9.8335 10.9856 10.9856 k = 0.6558-0.3532-0.9040 ( 10928 PWs) bands (ev): -39.1884 -39.1884 -36.1558 -36.1558 -17.1455 -17.1455 -15.7325 -15.7325 -15.6886 -15.6886 -5.1992 -5.1992 -5.1847 -5.1847 3.0452 3.0452 3.3025 3.3025 3.5524 3.5524 3.8333 3.8333 4.8023 4.8023 5.2016 5.2016 9.1956 9.1956 9.7631 9.7631 9.8335 9.8335 10.9856 10.9856 k = 0.6496-0.3330-0.9040 ( 10932 PWs) bands (ev): -39.1885 -39.1885 -36.1558 -36.1558 -17.1454 -17.1454 -15.7327 -15.7327 -15.6882 -15.6882 -5.2013 -5.2013 -5.1843 -5.1843 3.0002 3.0002 3.3400 3.3400 3.5274 3.5274 3.8575 3.8575 4.8270 4.8270 5.2252 5.2252 9.1004 9.1004 9.7856 9.7856 9.8686 9.8686 11.0490 11.0490 k = 0.6434-0.3127-0.9040 ( 10940 PWs) bands (ev): -39.1885 -39.1885 -36.1558 -36.1558 -17.1453 -17.1453 -15.7329 -15.7329 -15.6876 -15.6876 -5.2037 -5.2037 -5.1843 -5.1843 2.9551 2.9551 3.3696 3.3696 3.5157 3.5157 3.8844 3.8844 4.8497 4.8497 5.2483 5.2483 9.0053 9.0053 9.8066 9.8066 9.9072 9.9072 11.1121 11.1121 k = 0.6371-0.2924-0.9040 ( 10944 PWs) bands (ev): -39.1885 -39.1885 -36.1559 -36.1559 -17.1452 -17.1452 -15.7332 -15.7332 -15.6868 -15.6868 -5.2063 -5.2063 -5.1850 -5.1850 2.9106 2.9106 3.3786 3.3786 3.5298 3.5298 3.9139 3.9139 4.8702 4.8702 5.2704 5.2704 8.9110 8.9110 9.8259 9.8259 9.9489 9.9489 11.1098 11.1098 k = 0.6309-0.2721-0.9040 ( 10942 PWs) bands (ev): -39.1885 -39.1885 -36.1559 -36.1559 -17.1450 -17.1450 -15.7337 -15.7337 -15.6858 -15.6858 -5.2088 -5.2088 -5.1862 -5.1862 2.8669 2.8669 3.3669 3.3669 3.5693 3.5693 3.9457 3.9457 4.8888 4.8888 5.2914 5.2914 8.8178 8.8178 9.8435 9.8435 9.9929 9.9929 11.0703 11.0703 k = 0.6247-0.2519-0.9040 ( 10946 PWs) bands (ev): -39.1885 -39.1885 -36.1560 -36.1560 -17.1448 -17.1448 -15.7341 -15.7341 -15.6846 -15.6846 -5.2114 -5.2114 -5.1879 -5.1879 2.8244 2.8244 3.3458 3.3458 3.6226 3.6226 3.9799 3.9799 4.9054 4.9054 5.3106 5.3106 8.7260 8.7260 9.8592 9.8592 10.0389 10.0389 11.0375 11.0375 k = 0.6184-0.2316-0.9040 ( 10954 PWs) bands (ev): -39.1885 -39.1885 -36.1560 -36.1560 -17.1446 -17.1446 -15.7347 -15.7347 -15.6833 -15.6833 -5.2140 -5.2140 -5.1902 -5.1902 2.7831 2.7831 3.3217 3.3217 3.6830 3.6830 4.0163 4.0163 4.9200 4.9200 5.3279 5.3279 8.6356 8.6356 9.8734 9.8734 10.0863 10.0863 11.0120 11.0120 k = 0.6122-0.2113-0.9040 ( 10960 PWs) bands (ev): -39.1885 -39.1885 -36.1561 -36.1561 -17.1444 -17.1444 -15.7353 -15.7353 -15.6819 -15.6819 -5.2166 -5.2166 -5.1928 -5.1928 2.7432 2.7432 3.2970 3.2970 3.7479 3.7479 4.0550 4.0550 4.9327 4.9327 5.3428 5.3428 8.5467 8.5467 9.8864 9.8864 10.1348 10.1348 10.9937 10.9937 k = 0.6060-0.1910-0.9040 ( 10966 PWs) bands (ev): -39.1885 -39.1885 -36.1561 -36.1561 -17.1441 -17.1441 -15.7360 -15.7360 -15.6804 -15.6804 -5.2191 -5.2191 -5.1958 -5.1958 2.7048 2.7048 3.2727 3.2727 3.8158 3.8158 4.0957 4.0957 4.9437 4.9437 5.3551 5.3551 8.4594 8.4594 9.8985 9.8985 10.1838 10.1838 10.9825 10.9825 k = 0.5997-0.1707-0.9040 ( 10958 PWs) bands (ev): -39.1885 -39.1885 -36.1562 -36.1562 -17.1439 -17.1439 -15.7367 -15.7367 -15.6788 -15.6788 -5.2215 -5.2215 -5.1991 -5.1991 2.6682 2.6682 3.2492 3.2492 3.8860 3.8860 4.1384 4.1384 4.9530 4.9530 5.3643 5.3643 8.3738 8.3738 9.9103 9.9103 10.2329 10.2329 10.9776 10.9776 k = 0.5935-0.1505-0.9040 ( 10958 PWs) bands (ev): -39.1885 -39.1885 -36.1563 -36.1563 -17.1436 -17.1436 -15.7375 -15.7375 -15.6772 -15.6772 -5.2239 -5.2239 -5.2026 -5.2026 2.6333 2.6333 3.2268 3.2268 3.9578 3.9578 4.1830 4.1830 4.9607 4.9607 5.3703 5.3703 8.2899 8.2899 9.9227 9.9227 10.2815 10.2815 10.9781 10.9781 k = 0.5873-0.1302-0.9040 ( 10956 PWs) bands (ev): -39.1885 -39.1885 -36.1563 -36.1563 -17.1434 -17.1434 -15.7382 -15.7382 -15.6755 -15.6755 -5.2261 -5.2261 -5.2063 -5.2063 2.6002 2.6002 3.2056 3.2056 4.0305 4.0305 4.2294 4.2294 4.9669 4.9669 5.3727 5.3727 8.2079 8.2079 9.9363 9.9363 10.3290 10.3290 10.9830 10.9830 k = 0.5810-0.1099-0.9040 ( 10946 PWs) bands (ev): -39.1885 -39.1885 -36.1564 -36.1564 -17.1432 -17.1432 -15.7389 -15.7389 -15.6739 -15.6739 -5.2283 -5.2283 -5.2100 -5.2100 2.5690 2.5690 3.1857 3.1857 4.1034 4.1034 4.2775 4.2775 4.9718 4.9718 5.3714 5.3714 8.1278 8.1278 9.9520 9.9520 10.3749 10.3749 10.9906 10.9906 k = 0.5748-0.0896-0.9040 ( 10952 PWs) bands (ev): -39.1885 -39.1885 -36.1565 -36.1565 -17.1429 -17.1429 -15.7397 -15.7397 -15.6723 -15.6723 -5.2303 -5.2303 -5.2137 -5.2137 2.5399 2.5399 3.1672 3.1672 4.1761 4.1761 4.3273 4.3273 4.9755 4.9755 5.3663 5.3663 8.0500 8.0500 9.9704 9.9704 10.4184 10.4184 10.9993 10.9993 k = 0.5686-0.0694-0.9040 ( 10952 PWs) bands (ev): -39.1885 -39.1885 -36.1565 -36.1565 -17.1427 -17.1427 -15.7404 -15.7404 -15.6707 -15.6707 -5.2322 -5.2322 -5.2174 -5.2174 2.5128 2.5128 3.1500 3.1500 4.2476 4.2476 4.3785 4.3785 4.9780 4.9780 5.3574 5.3574 7.9748 7.9748 9.9922 9.9922 10.4589 10.4589 11.0068 11.0068 k = 0.5623-0.0491-0.9040 ( 10946 PWs) bands (ev): -39.1885 -39.1885 -36.1566 -36.1566 -17.1425 -17.1425 -15.7410 -15.7410 -15.6692 -15.6692 -5.2340 -5.2340 -5.2210 -5.2210 2.4879 2.4879 3.1343 3.1343 4.3172 4.3172 4.4311 4.4311 4.9794 4.9794 5.3445 5.3445 7.9024 7.9024 10.0180 10.0180 10.4954 10.4954 11.0105 11.0105 k = 0.5561-0.0288-0.9040 ( 10946 PWs) bands (ev): -39.1885 -39.1885 -36.1567 -36.1567 -17.1423 -17.1423 -15.7416 -15.7416 -15.6678 -15.6678 -5.2356 -5.2356 -5.2244 -5.2244 2.4652 2.4652 3.1201 3.1201 4.3842 4.3842 4.4847 4.4847 4.9799 4.9799 5.3280 5.3280 7.8335 7.8335 10.0481 10.0481 10.5272 10.5272 11.0075 11.0075 k = 0.5499-0.0085-0.9040 ( 10944 PWs) bands (ev): -39.1885 -39.1885 -36.1567 -36.1567 -17.1421 -17.1421 -15.7422 -15.7422 -15.6664 -15.6664 -5.2371 -5.2371 -5.2276 -5.2276 2.4447 2.4447 3.1073 3.1073 4.4480 4.4480 4.5387 4.5387 4.9796 4.9796 5.3078 5.3078 7.7685 7.7685 10.0829 10.0829 10.5536 10.5536 10.9947 10.9947 k = 0.5436 0.0118-0.9040 ( 10950 PWs) bands (ev): -39.1885 -39.1885 -36.1568 -36.1568 -17.1420 -17.1420 -15.7428 -15.7428 -15.6652 -15.6652 -5.2384 -5.2384 -5.2305 -5.2305 2.4266 2.4266 3.0960 3.0960 4.5082 4.5082 4.5922 4.5922 4.9784 4.9784 5.2845 5.2845 7.7082 7.7082 10.1223 10.1223 10.5738 10.5738 10.9697 10.9697 k = 0.5374 0.0320-0.9040 ( 10950 PWs) bands (ev): -39.1885 -39.1885 -36.1568 -36.1568 -17.1418 -17.1418 -15.7432 -15.7432 -15.6642 -15.6642 -5.2395 -5.2395 -5.2332 -5.2332 2.4107 2.4107 3.0861 3.0861 4.5646 4.5646 4.6439 4.6439 4.9767 4.9767 5.2584 5.2584 7.6534 7.6534 10.1665 10.1665 10.5877 10.5877 10.9321 10.9321 k = 0.5312 0.0523-0.9040 ( 10956 PWs) bands (ev): -39.1885 -39.1885 -36.1568 -36.1568 -17.1417 -17.1417 -15.7436 -15.7436 -15.6632 -15.6632 -5.2405 -5.2405 -5.2355 -5.2355 2.3973 2.3973 3.0778 3.0778 4.6171 4.6171 4.6919 4.6919 4.9746 4.9746 5.2301 5.2301 7.6049 7.6049 10.2151 10.2151 10.5956 10.5956 10.8830 10.8830 k = 0.5249 0.0726-0.9040 ( 10964 PWs) bands (ev): -39.1885 -39.1885 -36.1569 -36.1569 -17.1416 -17.1416 -15.7440 -15.7440 -15.6625 -15.6625 -5.2412 -5.2412 -5.2375 -5.2375 2.3862 2.3862 3.0710 3.0710 4.6652 4.6652 4.7341 4.7341 4.9727 4.9727 5.2007 5.2007 7.5635 7.5635 10.2677 10.2677 10.5986 10.5986 10.8256 10.8256 k = 0.5187 0.0929-0.9040 ( 10964 PWs) bands (ev): -39.1885 -39.1885 -36.1569 -36.1569 -17.1415 -17.1415 -15.7442 -15.7442 -15.6619 -15.6619 -5.2418 -5.2418 -5.2391 -5.2391 2.3776 2.3776 3.0657 3.0657 4.7083 4.7083 4.7681 4.7681 4.9719 4.9719 5.1715 5.1715 7.5303 7.5303 10.3234 10.3234 10.5981 10.5981 10.7635 10.7635 k = 0.5125 0.1131-0.9040 ( 10966 PWs) bands (ev): -39.1885 -39.1885 -36.1569 -36.1569 -17.1415 -17.1415 -15.7444 -15.7444 -15.6614 -15.6614 -5.2421 -5.2421 -5.2404 -5.2404 2.3714 2.3714 3.0619 3.0619 4.7451 4.7451 4.7907 4.7907 4.9733 4.9733 5.1450 5.1450 7.5059 7.5059 10.3801 10.3801 10.5953 10.5953 10.7015 10.7015 k = 0.5062 0.1334-0.9040 ( 10956 PWs) bands (ev): -39.1885 -39.1885 -36.1569 -36.1569 -17.1414 -17.1414 -15.7445 -15.7445 -15.6612 -15.6612 -5.2421 -5.2421 -5.2412 -5.2412 2.3677 2.3677 3.0596 3.0596 4.7739 4.7739 4.7992 4.7992 4.9766 4.9766 5.1252 5.1252 7.4909 7.4909 10.4321 10.4321 10.5893 10.5893 10.6494 10.6494 k = 0.5000 0.1537-0.9040 ( 10956 PWs) bands (ev): -39.1885 -39.1885 -36.1569 -36.1569 -17.1414 -17.1414 -15.7446 -15.7446 -15.6611 -15.6611 -5.2420 -5.2420 -5.2417 -5.2417 2.3665 2.3665 3.0588 3.0588 4.7905 4.7905 4.7953 4.7953 4.9786 4.9786 5.1176 5.1176 7.4859 7.4859 10.4583 10.4583 10.5819 10.5819 10.6285 10.6285 k = 0.5000 0.1537-0.9040 ( 10956 PWs) bands (ev): -39.1885 -39.1885 -36.1569 -36.1569 -17.1414 -17.1414 -15.7446 -15.7446 -15.6611 -15.6611 -5.2420 -5.2420 -5.2417 -5.2417 2.3665 2.3665 3.0588 3.0588 4.7905 4.7905 4.7953 4.7953 4.9786 4.9786 5.1176 5.1176 7.4859 7.4859 10.4583 10.4583 10.5819 10.5819 10.6285 10.6285 k = 0.5173 0.1590-0.8935 ( 10958 PWs) bands (ev): -39.1885 -39.1885 -36.1569 -36.1569 -17.1414 -17.1414 -15.7445 -15.7445 -15.6611 -15.6611 -5.2544 -5.2544 -5.2293 -5.2293 2.3674 2.3674 3.0587 3.0587 4.7694 4.7694 4.8142 4.8142 4.9773 4.9773 5.1192 5.1192 7.4878 7.4878 10.4564 10.4564 10.5856 10.5856 10.6298 10.6298 k = 0.5346 0.1643-0.8830 ( 10944 PWs) bands (ev): -39.1885 -39.1885 -36.1569 -36.1569 -17.1414 -17.1414 -15.7445 -15.7445 -15.6611 -15.6611 -5.2670 -5.2670 -5.2170 -5.2170 2.3703 2.3703 3.0581 3.0581 4.7446 4.7446 4.8314 4.8314 4.9743 4.9743 5.1240 5.1240 7.4936 7.4936 10.4515 10.4515 10.5942 10.5942 10.6349 10.6349 k = 0.5519 0.1697-0.8726 ( 10955 PWs) bands (ev): -39.1885 -39.1885 -36.1569 -36.1569 -17.1413 -17.1413 -15.7444 -15.7444 -15.6611 -15.6611 -5.2795 -5.2795 -5.2048 -5.2048 2.3750 2.3750 3.0573 3.0573 4.7191 4.7191 4.8425 4.8425 4.9717 4.9717 5.1316 5.1316 7.5030 7.5030 10.4455 10.4455 10.6020 10.6020 10.6482 10.6482 k = 0.5693 0.1750-0.8621 ( 10955 PWs) bands (ev): -39.1885 -39.1885 -36.1569 -36.1569 -17.1413 -17.1413 -15.7443 -15.7443 -15.6611 -15.6611 -5.2919 -5.2919 -5.1928 -5.1928 2.3816 2.3816 3.0562 3.0562 4.6933 4.6933 4.8448 4.8448 4.9720 4.9720 5.1417 5.1417 7.5160 7.5160 10.4397 10.4397 10.6054 10.6054 10.6716 10.6716 k = 0.5866 0.1803-0.8516 ( 10955 PWs) bands (ev): -39.1885 -39.1885 -36.1570 -36.1570 -17.1412 -17.1412 -15.7442 -15.7442 -15.6611 -15.6611 -5.3042 -5.3042 -5.1812 -5.1812 2.3902 2.3902 3.0550 3.0550 4.6673 4.6673 4.8372 4.8372 4.9765 4.9765 5.1543 5.1543 7.5324 7.5324 10.4351 10.4351 10.6057 10.6057 10.7028 10.7028 k = 0.6039 0.1856-0.8411 ( 10958 PWs) bands (ev): -39.1885 -39.1885 -36.1570 -36.1570 -17.1412 -17.1412 -15.7441 -15.7441 -15.6611 -15.6611 -5.3162 -5.3162 -5.1699 -5.1699 2.4006 2.4006 3.0537 3.0537 4.6414 4.6414 4.8208 4.8208 4.9838 4.9838 5.1692 5.1692 7.5520 7.5520 10.4322 10.4322 10.6043 10.6043 10.7397 10.7397 k = 0.6212 0.1909-0.8306 ( 10960 PWs) bands (ev): -39.1885 -39.1885 -36.1570 -36.1570 -17.1411 -17.1411 -15.7439 -15.7439 -15.6611 -15.6611 -5.3281 -5.3281 -5.1590 -5.1590 2.4129 2.4129 3.0524 3.0524 4.6156 4.6156 4.7978 4.7978 4.9919 4.9919 5.1865 5.1865 7.5745 7.5745 10.4312 10.4312 10.6020 10.6020 10.7811 10.7811 k = 0.6385 0.1963-0.8202 ( 10964 PWs) bands (ev): -39.1885 -39.1885 -36.1570 -36.1570 -17.1410 -17.1410 -15.7437 -15.7437 -15.6611 -15.6611 -5.3396 -5.3396 -5.1485 -5.1485 2.4270 2.4270 3.0513 3.0513 4.5901 4.5901 4.7700 4.7700 4.9992 4.9992 5.2061 5.2061 7.5996 7.5996 10.4323 10.4323 10.5991 10.5991 10.8260 10.8260 k = 0.6558 0.2016-0.8097 ( 10958 PWs) bands (ev): -39.1885 -39.1885 -36.1570 -36.1570 -17.1409 -17.1409 -15.7435 -15.7435 -15.6611 -15.6611 -5.3508 -5.3508 -5.1386 -5.1386 2.4430 2.4430 3.0505 3.0505 4.5646 4.5646 4.7388 4.7388 5.0048 5.0048 5.2276 5.2276 7.6270 7.6270 10.4355 10.4355 10.5956 10.5956 10.8735 10.8735 k = 0.6558 0.2016-0.8097 ( 10958 PWs) bands (ev): -39.1885 -39.1885 -36.1570 -36.1570 -17.1409 -17.1409 -15.7435 -15.7435 -15.6611 -15.6611 -5.3508 -5.3508 -5.1386 -5.1386 2.4430 2.4430 3.0505 3.0505 4.5646 4.5646 4.7388 4.7388 5.0048 5.0048 5.2276 5.2276 7.6270 7.6270 10.4355 10.4355 10.5956 10.5956 10.8735 10.8735 k = 0.6521 0.2005-0.7882 ( 10959 PWs) bands (ev): -39.1885 -39.1885 -36.1571 -36.1571 -17.1405 -17.1405 -15.7427 -15.7427 -15.6611 -15.6611 -5.3578 -5.3578 -5.1379 -5.1379 2.4499 2.4499 3.0455 3.0455 4.5814 4.5814 4.7562 4.7562 5.0134 5.0134 5.2254 5.2254 7.6166 7.6166 10.3818 10.3818 10.5763 10.5763 10.9182 10.9182 k = 0.6484 0.1993-0.7666 ( 10963 PWs) bands (ev): -39.1885 -39.1885 -36.1572 -36.1572 -17.1400 -17.1400 -15.7416 -15.7416 -15.6611 -15.6611 -5.3655 -5.3655 -5.1385 -5.1385 2.4619 2.4619 3.0421 3.0421 4.5991 4.5991 4.7728 4.7728 5.0209 5.0209 5.2246 5.2246 7.6098 7.6098 10.3277 10.3277 10.5511 10.5511 10.9541 10.9541 k = 0.6447 0.1982-0.7451 ( 10963 PWs) bands (ev): -39.1885 -39.1885 -36.1573 -36.1573 -17.1394 -17.1394 -15.7403 -15.7403 -15.6610 -15.6610 -5.3736 -5.3736 -5.1407 -5.1407 2.4789 2.4789 3.0403 3.0403 4.6179 4.6179 4.7884 4.7884 5.0272 5.0272 5.2251 5.2251 7.6069 7.6069 10.2741 10.2741 10.5207 10.5207 10.9831 10.9831 k = 0.6410 0.1970-0.7236 ( 10956 PWs) bands (ev): -39.1885 -39.1885 -36.1575 -36.1575 -17.1387 -17.1387 -15.7388 -15.7388 -15.6610 -15.6610 -5.3822 -5.3822 -5.1444 -5.1444 2.5007 2.5007 3.0404 3.0404 4.6377 4.6377 4.8029 4.8029 5.0324 5.0324 5.2266 5.2266 7.6080 7.6080 10.2217 10.2217 10.4858 10.4858 11.0081 11.0081 k = 0.6373 0.1959-0.7021 ( 10956 PWs) bands (ev): -39.1885 -39.1885 -36.1576 -36.1576 -17.1378 -17.1378 -15.7370 -15.7370 -15.6610 -15.6610 -5.3911 -5.3911 -5.1496 -5.1496 2.5272 2.5272 3.0425 3.0425 4.6584 4.6584 4.8159 4.8159 5.0365 5.0365 5.2288 5.2288 7.6133 7.6133 10.1711 10.1711 10.4472 10.4472 11.0303 11.0303 k = 0.6336 0.1948-0.6805 ( 10949 PWs) bands (ev): -39.1885 -39.1885 -36.1578 -36.1578 -17.1369 -17.1369 -15.7351 -15.7351 -15.6609 -15.6609 -5.4003 -5.4003 -5.1562 -5.1562 2.5583 2.5583 3.0466 3.0466 4.6800 4.6800 4.8274 4.8274 5.0398 5.0398 5.2318 5.2318 7.6228 7.6228 10.1226 10.1226 10.4053 10.4053 11.0491 11.0491 k = 0.6299 0.1936-0.6590 ( 10957 PWs) bands (ev): -39.1886 -39.1886 -36.1580 -36.1580 -17.1359 -17.1359 -15.7330 -15.7330 -15.6609 -15.6609 -5.4097 -5.4097 -5.1644 -5.1644 2.5939 2.5939 3.0530 3.0530 4.7022 4.7022 4.8373 4.8373 5.0424 5.0424 5.2354 5.2354 7.6366 7.6366 10.0764 10.0764 10.3609 10.3609 11.0611 11.0611 k = 0.6261 0.1925-0.6375 ( 10955 PWs) bands (ev): -39.1886 -39.1886 -36.1582 -36.1582 -17.1348 -17.1348 -15.7307 -15.7307 -15.6608 -15.6608 -5.4194 -5.4194 -5.1739 -5.1739 2.6335 2.6335 3.0618 3.0618 4.7244 4.7244 4.8458 4.8458 5.0444 5.0444 5.2397 5.2397 7.6547 7.6547 10.0326 10.0326 10.3145 10.3145 11.0601 11.0601 k = 0.6224 0.1913-0.6160 ( 10963 PWs) bands (ev): -39.1886 -39.1886 -36.1585 -36.1585 -17.1336 -17.1336 -15.7283 -15.7283 -15.6606 -15.6606 -5.4292 -5.4292 -5.1847 -5.1847 2.6771 2.6771 3.0730 3.0730 4.7457 4.7457 4.8537 4.8537 5.0457 5.0457 5.2449 5.2449 7.6771 7.6771 9.9912 9.9912 10.2666 10.2666 11.0393 11.0393 k = 0.6187 0.1902-0.5944 ( 10966 PWs) bands (ev): -39.1886 -39.1886 -36.1587 -36.1587 -17.1324 -17.1324 -15.7257 -15.7257 -15.6604 -15.6604 -5.4392 -5.4392 -5.1967 -5.1967 2.7241 2.7241 3.0869 3.0869 4.7643 4.7643 4.8626 4.8626 5.0462 5.0462 5.2511 5.2511 7.7036 7.7036 9.9521 9.9521 10.2176 10.2176 10.9980 10.9980 k = 0.6150 0.1890-0.5729 ( 10970 PWs) bands (ev): -39.1886 -39.1886 -36.1590 -36.1590 -17.1311 -17.1311 -15.7230 -15.7230 -15.6602 -15.6602 -5.4492 -5.4492 -5.2100 -5.2100 2.7743 2.7743 3.1037 3.1037 4.7778 4.7778 4.8751 4.8751 5.0458 5.0458 5.2585 5.2585 7.7342 7.7342 9.9154 9.9154 10.1680 10.1680 10.9417 10.9417 k = 0.6113 0.1879-0.5514 ( 10966 PWs) bands (ev): -39.1886 -39.1886 -36.1593 -36.1593 -17.1297 -17.1297 -15.7202 -15.7202 -15.6599 -15.6599 -5.4593 -5.4593 -5.2242 -5.2242 2.8269 2.8269 3.1236 3.1236 4.7844 4.7844 4.8931 4.8931 5.0446 5.0446 5.2671 5.2671 7.7685 7.7685 9.8808 9.8808 10.1180 10.1180 10.8768 10.8768 k = 0.6076 0.1868-0.5299 ( 10967 PWs) bands (ev): -39.1886 -39.1886 -36.1595 -36.1595 -17.1283 -17.1283 -15.7174 -15.7174 -15.6595 -15.6595 -5.4694 -5.4694 -5.2395 -5.2395 2.8814 2.8814 3.1469 3.1469 4.7847 4.7847 4.9163 4.9163 5.0426 5.0426 5.2766 5.2766 7.8065 7.8065 9.8482 9.8482 10.0681 10.0681 10.8076 10.8076 k = 0.6039 0.1856-0.5083 ( 10979 PWs) bands (ev): -39.1886 -39.1886 -36.1599 -36.1599 -17.1268 -17.1268 -15.7145 -15.7145 -15.6590 -15.6590 -5.4795 -5.4795 -5.2555 -5.2555 2.9369 2.9369 3.1740 3.1740 4.7804 4.7804 4.9431 4.9431 5.0405 5.0405 5.2869 5.2869 7.8478 7.8478 9.8174 9.8174 10.0183 10.0183 10.7368 10.7368 k = 0.6002 0.1845-0.4868 ( 10974 PWs) bands (ev): -39.1887 -39.1887 -36.1602 -36.1602 -17.1253 -17.1253 -15.7116 -15.7116 -15.6583 -15.6583 -5.4895 -5.4895 -5.2723 -5.2723 2.9924 2.9924 3.2055 3.2055 4.7733 4.7733 4.9710 4.9710 5.0392 5.0392 5.2977 5.2977 7.8921 7.8921 9.7882 9.7882 9.9689 9.9689 10.6661 10.6661 k = 0.5965 0.1833-0.4653 ( 10971 PWs) bands (ev): -39.1887 -39.1887 -36.1605 -36.1605 -17.1238 -17.1238 -15.7088 -15.7088 -15.6576 -15.6576 -5.4995 -5.4995 -5.2898 -5.2898 3.0466 3.0466 3.2420 3.2420 4.7648 4.7648 4.9957 4.9957 5.0424 5.0424 5.3087 5.3087 7.9392 7.9392 9.7603 9.7603 9.9202 9.9202 10.5968 10.5968 k = 0.5928 0.1822-0.4438 ( 10975 PWs) bands (ev): -39.1887 -39.1887 -36.1608 -36.1608 -17.1223 -17.1223 -15.7060 -15.7060 -15.6567 -15.6567 -5.5093 -5.5093 -5.3077 -5.3077 3.0985 3.0985 3.2837 3.2837 4.7563 4.7563 5.0081 5.0081 5.0588 5.0588 5.3197 5.3197 7.9886 7.9886 9.7336 9.7336 9.8721 9.8721 10.5299 10.5299 k = 0.5890 0.1811-0.4222 ( 10971 PWs) bands (ev): -39.1887 -39.1887 -36.1611 -36.1611 -17.1207 -17.1207 -15.7034 -15.7034 -15.6556 -15.6556 -5.5190 -5.5190 -5.3261 -5.3261 3.1477 3.1477 3.3303 3.3303 4.7489 4.7489 5.0090 5.0090 5.0870 5.0870 5.3308 5.3308 8.0400 8.0400 9.7076 9.7076 9.8249 9.8249 10.4659 10.4659 k = 0.5853 0.1799-0.4007 ( 10977 PWs) bands (ev): -39.1887 -39.1887 -36.1614 -36.1614 -17.1191 -17.1191 -15.7008 -15.7008 -15.6544 -15.6544 -5.5286 -5.5286 -5.3447 -5.3447 3.1942 3.1942 3.3808 3.3808 4.7438 4.7438 5.0060 5.0060 5.1188 5.1188 5.3419 5.3419 8.0929 8.0929 9.6818 9.6818 9.7788 9.7788 10.4055 10.4055 k = 0.5816 0.1788-0.3792 ( 10976 PWs) bands (ev): -39.1887 -39.1887 -36.1618 -36.1618 -17.1176 -17.1176 -15.6985 -15.6985 -15.6529 -15.6529 -5.5379 -5.5379 -5.3635 -5.3635 3.2386 3.2386 3.4333 3.4333 4.7421 4.7421 5.0017 5.0017 5.1510 5.1510 5.3536 5.3536 8.1469 8.1469 9.6557 9.6557 9.7340 9.7340 10.3493 10.3493 k = 0.5779 0.1776-0.3577 ( 10972 PWs) bands (ev): -39.1887 -39.1887 -36.1621 -36.1621 -17.1160 -17.1160 -15.6963 -15.6963 -15.6512 -15.6512 -5.5470 -5.5470 -5.3824 -5.3824 3.2820 3.2820 3.4857 3.4857 4.7451 4.7451 4.9970 4.9970 5.1815 5.1815 5.3666 5.3666 8.2015 8.2015 9.6284 9.6284 9.6909 9.6909 10.2980 10.2980 k = 0.5742 0.1765-0.3361 ( 10986 PWs) bands (ev): -39.1888 -39.1888 -36.1624 -36.1624 -17.1145 -17.1145 -15.6944 -15.6944 -15.6494 -15.6494 -5.5559 -5.5559 -5.4011 -5.4011 3.3248 3.3248 3.5361 3.5361 4.7540 4.7540 4.9922 4.9922 5.2086 5.2086 5.3822 5.3822 8.2561 8.2561 9.5984 9.5984 9.6504 9.6504 10.2522 10.2522 k = 0.5705 0.1754-0.3146 ( 10984 PWs) bands (ev): -39.1888 -39.1888 -36.1627 -36.1627 -17.1130 -17.1130 -15.6927 -15.6927 -15.6473 -15.6473 -5.5645 -5.5645 -5.4198 -5.4198 3.3678 3.3678 3.5827 3.5827 4.7697 4.7697 4.9875 4.9875 5.2305 5.2305 5.4018 5.4018 8.3104 8.3104 9.5647 9.5647 9.6127 9.6127 10.2127 10.2127 k = 0.5668 0.1742-0.2931 ( 10974 PWs) bands (ev): -39.1888 -39.1888 -36.1631 -36.1631 -17.1115 -17.1115 -15.6912 -15.6912 -15.6450 -15.6450 -5.5728 -5.5728 -5.4381 -5.4381 3.4111 3.4111 3.6239 3.6239 4.7928 4.7928 4.9832 4.9832 5.2460 5.2460 5.4265 5.4265 8.3638 8.3638 9.5273 9.5273 9.5770 9.5770 10.1802 10.1802 k = 0.5631 0.1731-0.2716 ( 10976 PWs) bands (ev): -39.1888 -39.1888 -36.1634 -36.1634 -17.1101 -17.1101 -15.6899 -15.6899 -15.6427 -15.6427 -5.5807 -5.5807 -5.4561 -5.4561 3.4549 3.4549 3.6589 3.6589 4.8232 4.8232 4.9798 4.9798 5.2552 5.2552 5.4562 5.4562 8.4158 8.4158 9.4874 9.4874 9.5415 9.5415 10.1553 10.1553 k = 0.5594 0.1719-0.2501 ( 10978 PWs) bands (ev): -39.1888 -39.1888 -36.1637 -36.1637 -17.1087 -17.1087 -15.6888 -15.6888 -15.6402 -15.6402 -5.5884 -5.5884 -5.4735 -5.4735 3.4992 3.4992 3.6872 3.6872 4.8593 4.8593 4.9785 4.9785 5.2593 5.2593 5.4899 5.4899 8.4660 8.4660 9.4462 9.4462 9.5042 9.5042 10.1387 10.1387 k = 0.5557 0.1708-0.2285 ( 10970 PWs) bands (ev): -39.1888 -39.1888 -36.1640 -36.1640 -17.1074 -17.1074 -15.6878 -15.6878 -15.6376 -15.6376 -5.5956 -5.5956 -5.4905 -5.4905 3.5440 3.5440 3.7089 3.7089 4.8958 4.8958 4.9836 4.9836 5.2600 5.2600 5.5263 5.5263 8.5140 8.5140 9.4045 9.4045 9.4641 9.4641 10.1305 10.1305 k = 0.5519 0.1697-0.2070 ( 10974 PWs) bands (ev): -39.1888 -39.1888 -36.1642 -36.1642 -17.1061 -17.1061 -15.6870 -15.6870 -15.6351 -15.6351 -5.6025 -5.6025 -5.5067 -5.5067 3.5890 3.5890 3.7246 3.7246 4.9207 4.9207 5.0045 5.0045 5.2598 5.2598 5.5645 5.5645 8.5594 8.5594 9.3626 9.3626 9.4209 9.4209 10.1306 10.1306 k = 0.5482 0.1685-0.1855 ( 10964 PWs) bands (ev): -39.1888 -39.1888 -36.1645 -36.1645 -17.1049 -17.1049 -15.6864 -15.6864 -15.6325 -15.6325 -5.6090 -5.6090 -5.5222 -5.5222 3.6336 3.6336 3.7355 3.7355 4.9285 4.9285 5.0422 5.0422 5.2626 5.2626 5.6036 5.6036 8.6020 8.6020 9.3205 9.3205 9.3748 9.3748 10.1387 10.1387 k = 0.5445 0.1674-0.1640 ( 10973 PWs) bands (ev): -39.1889 -39.1889 -36.1648 -36.1648 -17.1038 -17.1038 -15.6858 -15.6858 -15.6300 -15.6300 -5.6151 -5.6151 -5.5369 -5.5369 3.6766 3.6766 3.7436 3.7436 4.9279 4.9279 5.0804 5.0804 5.2752 5.2752 5.6432 5.6432 8.6412 8.6412 9.2781 9.2781 9.3270 9.3270 10.1540 10.1540 k = 0.5408 0.1662-0.1424 ( 10966 PWs) bands (ev): -39.1889 -39.1889 -36.1650 -36.1650 -17.1027 -17.1027 -15.6853 -15.6853 -15.6276 -15.6276 -5.6207 -5.6207 -5.5507 -5.5507 3.7120 3.7120 3.7556 3.7556 4.9240 4.9240 5.1044 5.1044 5.3055 5.3055 5.6828 5.6828 8.6769 8.6769 9.2347 9.2347 9.2794 9.2794 10.1756 10.1756 k = 0.5371 0.1651-0.1209 ( 10968 PWs) bands (ev): -39.1889 -39.1889 -36.1652 -36.1652 -17.1018 -17.1018 -15.6850 -15.6850 -15.6253 -15.6253 -5.6259 -5.6259 -5.5636 -5.5636 3.7265 3.7265 3.7851 3.7851 4.9186 4.9186 5.1108 5.1108 5.3543 5.3543 5.7222 5.7222 8.7082 8.7082 9.1897 9.1897 9.2343 9.2343 10.2024 10.2024 k = 0.5334 0.1640-0.0994 ( 10962 PWs) bands (ev): -39.1889 -39.1889 -36.1654 -36.1654 -17.1009 -17.1009 -15.6846 -15.6846 -15.6231 -15.6231 -5.6306 -5.6306 -5.5754 -5.5754 3.7278 3.7278 3.8251 3.8251 4.9121 4.9121 5.1054 5.1054 5.4136 5.4136 5.7612 5.7612 8.7343 8.7343 9.1435 9.1435 9.1935 9.1935 10.2336 10.2336 k = 0.5297 0.1628-0.0779 ( 10958 PWs) bands (ev): -39.1889 -39.1889 -36.1656 -36.1656 -17.1000 -17.1000 -15.6844 -15.6844 -15.6211 -15.6211 -5.6349 -5.6349 -5.5861 -5.5861 3.7251 3.7251 3.8665 3.8665 4.9047 4.9047 5.0939 5.0939 5.4762 5.4762 5.7996 5.7996 8.7536 8.7536 9.0991 9.0991 9.1571 9.1571 10.2678 10.2678 k = 0.5260 0.1617-0.0563 ( 10971 PWs) bands (ev): -39.1889 -39.1889 -36.1658 -36.1658 -17.0993 -17.0993 -15.6842 -15.6842 -15.6193 -15.6193 -5.6386 -5.6386 -5.5958 -5.5958 3.7210 3.7210 3.9067 3.9067 4.8965 4.8965 5.0801 5.0801 5.5369 5.5369 5.8375 5.8375 8.7640 8.7640 9.0607 9.0607 9.1248 9.1248 10.3042 10.3042 k = 0.5223 0.1605-0.0348 ( 10983 PWs) bands (ev): -39.1889 -39.1889 -36.1659 -36.1659 -17.0987 -17.0987 -15.6840 -15.6840 -15.6177 -15.6177 -5.6419 -5.6419 -5.6042 -5.6042 3.7164 3.7164 3.9446 3.9446 4.8875 4.8875 5.0658 5.0658 5.5927 5.5927 5.8744 5.8744 8.7634 8.7634 9.0323 9.0323 9.0962 9.0962 10.3413 10.3413 k = 0.5186 0.1594-0.0133 ( 10981 PWs) bands (ev): -39.1889 -39.1889 -36.1660 -36.1660 -17.0981 -17.0981 -15.6839 -15.6839 -15.6163 -15.6163 -5.6447 -5.6447 -5.6114 -5.6114 3.7118 3.7118 3.9792 3.9792 4.8780 4.8780 5.0524 5.0524 5.6412 5.6412 5.9099 5.9099 8.7518 8.7518 9.0158 9.0158 9.0715 9.0715 10.3780 10.3780 k = 0.5148 0.1583 0.0082 ( 10989 PWs) bands (ev): -39.1889 -39.1889 -36.1661 -36.1661 -17.0977 -17.0977 -15.6837 -15.6837 -15.6151 -15.6151 -5.6470 -5.6470 -5.6173 -5.6173 3.7076 3.7076 4.0096 4.0096 4.8685 4.8685 5.0409 5.0409 5.6812 5.6812 5.9426 5.9426 8.7327 8.7327 9.0091 9.0091 9.0508 9.0508 10.4122 10.4122 k = 0.5111 0.1571 0.0298 ( 10996 PWs) bands (ev): -39.1889 -39.1889 -36.1662 -36.1662 -17.0973 -17.0973 -15.6837 -15.6837 -15.6142 -15.6142 -5.6487 -5.6487 -5.6220 -5.6220 3.7041 3.7041 4.0346 4.0346 4.8596 4.8596 5.0317 5.0317 5.7120 5.7120 5.9711 5.9711 8.7115 8.7115 9.0084 9.0084 9.0344 9.0344 10.4413 10.4413 k = 0.5074 0.1560 0.0513 ( 11005 PWs) bands (ev): -39.1889 -39.1889 -36.1663 -36.1663 -17.0971 -17.0971 -15.6836 -15.6836 -15.6135 -15.6135 -5.6500 -5.6500 -5.6254 -5.6254 3.7015 3.7015 4.0535 4.0535 4.8524 4.8524 5.0251 5.0251 5.7337 5.7337 5.9932 5.9932 8.6930 8.6930 9.0102 9.0102 9.0226 9.0226 10.4615 10.4615 k = 0.5037 0.1548 0.0728 ( 11008 PWs) bands (ev): -39.1889 -39.1889 -36.1663 -36.1663 -17.0969 -17.0969 -15.6836 -15.6836 -15.6131 -15.6131 -5.6507 -5.6507 -5.6274 -5.6274 3.6998 3.6998 4.0651 4.0652 4.8476 4.8476 5.0212 5.0212 5.7465 5.7465 6.0073 6.0073 8.6806 8.6806 9.0121 9.0121 9.0154 9.0154 10.4713 10.4713 k = 0.5000 0.1537 0.0943 ( 10996 PWs) bands (ev): -39.1889 -39.1889 -36.1663 -36.1663 -17.0969 -17.0969 -15.6836 -15.6836 -15.6130 -15.6130 -5.6510 -5.6510 -5.6281 -5.6281 3.6993 3.6993 4.0691 4.0691 4.8459 4.8459 5.0199 5.0199 5.7507 5.7507 6.0121 6.0121 8.6763 8.6763 9.0125 9.0125 9.0134 9.0134 10.4738 10.4738 k = 0.5000-0.7365-0.4520 ( 10956 PWs) bands (ev): -39.1885 -39.1885 -36.1569 -36.1569 -17.1413 -17.1413 -15.7445 -15.7445 -15.6609 -15.6609 -5.4263 -5.4263 -5.0538 -5.0538 2.7479 2.7479 3.3369 3.3369 3.7089 3.7089 4.3288 4.3288 4.8798 4.8798 5.6007 5.6007 8.1421 8.1421 10.5322 10.5322 10.7334 10.7334 10.8116 10.8116 k = 0.5183-0.7274-0.4465 ( 10956 PWs) bands (ev): -39.1885 -39.1885 -36.1569 -36.1569 -17.1413 -17.1413 -15.7445 -15.7445 -15.6609 -15.6609 -5.4260 -5.4260 -5.0542 -5.0542 2.7463 2.7463 3.3290 3.3290 3.7200 3.7200 4.3299 4.3299 4.8806 4.8806 5.5989 5.5989 8.1396 8.1396 10.5338 10.5338 10.7345 10.7345 10.8114 10.8114 k = 0.5367-0.7184-0.4409 ( 10956 PWs) bands (ev): -39.1885 -39.1885 -36.1569 -36.1569 -17.1413 -17.1413 -15.7444 -15.7444 -15.6609 -15.6609 -5.4252 -5.4252 -5.0551 -5.0551 2.7414 2.7414 3.3082 3.3082 3.7507 3.7507 4.3333 4.3333 4.8828 4.8828 5.5936 5.5936 8.1324 8.1324 10.5384 10.5384 10.7381 10.7381 10.8107 10.8107 k = 0.5550-0.7093-0.4354 ( 10944 PWs) bands (ev): -39.1885 -39.1885 -36.1569 -36.1569 -17.1413 -17.1413 -15.7444 -15.7444 -15.6609 -15.6609 -5.4238 -5.4238 -5.0566 -5.0566 2.7333 2.7333 3.2798 3.2798 3.7955 3.7955 4.3389 4.3389 4.8866 4.8866 5.5847 5.5847 8.1203 8.1203 10.5454 10.5454 10.7440 10.7440 10.8100 10.8100 k = 0.5733-0.7003-0.4298 ( 10936 PWs) bands (ev): -39.1885 -39.1885 -36.1569 -36.1569 -17.1413 -17.1413 -15.7444 -15.7444 -15.6610 -15.6610 -5.4218 -5.4218 -5.0588 -5.0588 2.7220 2.7220 3.2485 3.2485 3.8496 3.8496 4.3468 4.3468 4.8918 4.8918 5.5724 5.5724 8.1036 8.1036 10.5541 10.5541 10.7519 10.7519 10.8101 10.8101 k = 0.5917-0.6913-0.4243 ( 10933 PWs) bands (ev): -39.1885 -39.1885 -36.1569 -36.1569 -17.1413 -17.1413 -15.7444 -15.7444 -15.6610 -15.6610 -5.4193 -5.4193 -5.0615 -5.0615 2.7075 2.7075 3.2175 3.2175 3.9096 3.9096 4.3570 4.3570 4.8984 4.8984 5.5569 5.5569 8.0824 8.0824 10.5634 10.5634 10.7594 10.7594 10.8136 10.8136 k = 0.6100-0.6822-0.4187 ( 10926 PWs) bands (ev): -39.1885 -39.1885 -36.1569 -36.1569 -17.1413 -17.1413 -15.7443 -15.7443 -15.6610 -15.6610 -5.4162 -5.4162 -5.0649 -5.0649 2.6900 2.6900 3.1884 3.1884 3.9735 3.9735 4.3697 4.3697 4.9062 4.9062 5.5384 5.5384 8.0569 8.0569 10.5721 10.5721 10.7619 10.7619 10.8253 10.8253 k = 0.6283-0.6732-0.4132 ( 10940 PWs) bands (ev): -39.1885 -39.1885 -36.1569 -36.1569 -17.1413 -17.1413 -15.7443 -15.7443 -15.6610 -15.6610 -5.4127 -5.4127 -5.0688 -5.0688 2.6698 2.6698 3.1623 3.1623 4.0394 4.0394 4.3848 4.3848 4.9151 4.9151 5.5170 5.5170 8.0275 8.0275 10.5796 10.5796 10.7564 10.7564 10.8480 10.8480 k = 0.6467-0.6641-0.4076 ( 10947 PWs) bands (ev): -39.1885 -39.1885 -36.1569 -36.1569 -17.1412 -17.1412 -15.7442 -15.7442 -15.6610 -15.6610 -5.4085 -5.4085 -5.0734 -5.0734 2.6474 2.6474 3.1395 3.1395 4.1063 4.1063 4.4028 4.4028 4.9250 4.9250 5.4931 5.4931 7.9945 7.9945 10.5852 10.5852 10.7434 10.7434 10.8799 10.8799 k = 0.6650-0.6551-0.4021 ( 10948 PWs) bands (ev): -39.1885 -39.1885 -36.1570 -36.1570 -17.1412 -17.1412 -15.7442 -15.7442 -15.6610 -15.6610 -5.4039 -5.4039 -5.0785 -5.0785 2.6233 2.6233 3.1200 3.1200 4.1729 4.1729 4.4238 4.4238 4.9356 4.9356 5.4668 5.4668 7.9583 7.9583 10.5887 10.5887 10.7239 10.7239 10.9185 10.9185 k = 0.6833-0.6461-0.3965 ( 10959 PWs) bands (ev): -39.1885 -39.1885 -36.1570 -36.1570 -17.1412 -17.1412 -15.7441 -15.7441 -15.6610 -15.6610 -5.3988 -5.3988 -5.0842 -5.0842 2.5983 2.5983 3.1037 3.1037 4.2379 4.2379 4.4484 4.4484 4.9467 4.9467 5.4387 5.4387 7.9193 7.9193 10.5898 10.5898 10.6989 10.6989 10.9547 10.9547 k = 0.7017-0.6370-0.3910 ( 10960 PWs) bands (ev): -39.1885 -39.1885 -36.1570 -36.1570 -17.1412 -17.1412 -15.7441 -15.7441 -15.6610 -15.6610 -5.3932 -5.3932 -5.0904 -5.0904 2.5729 2.5729 3.0901 3.0901 4.2996 4.2996 4.4774 4.4774 4.9581 4.9581 5.4090 5.4090 7.8782 7.8782 10.5878 10.5878 10.6703 10.6703 10.9510 10.9510 k = 0.7200-0.6280-0.3854 ( 10964 PWs) bands (ev): -39.1885 -39.1885 -36.1570 -36.1570 -17.1411 -17.1411 -15.7440 -15.7440 -15.6610 -15.6610 -5.3872 -5.3872 -5.0972 -5.0972 2.5477 2.5477 3.0790 3.0790 4.3565 4.3565 4.5117 4.5117 4.9694 4.9694 5.3781 5.3781 7.8356 7.8356 10.5803 10.5803 10.6425 10.6425 10.9398 10.9398 k = 0.7383-0.6189-0.3799 ( 10967 PWs) bands (ev): -39.1885 -39.1885 -36.1570 -36.1570 -17.1411 -17.1411 -15.7439 -15.7439 -15.6610 -15.6610 -5.3807 -5.3807 -5.1045 -5.1045 2.5234 2.5234 3.0701 3.0701 4.4072 4.4072 4.5520 4.5520 4.9802 4.9802 5.3465 5.3465 7.7922 7.7922 10.5626 10.5626 10.6222 10.6222 10.9305 10.9305 k = 0.7567-0.6099-0.3743 ( 10967 PWs) bands (ev): -39.1885 -39.1885 -36.1570 -36.1570 -17.1410 -17.1410 -15.7438 -15.7438 -15.6610 -15.6610 -5.3738 -5.3738 -5.1123 -5.1123 2.5004 2.5004 3.0630 3.0630 4.4518 4.4518 4.5973 4.5973 4.9899 4.9899 5.3149 5.3149 7.7487 7.7487 10.5343 10.5343 10.6113 10.6113 10.9218 10.9218 k = 0.7750-0.6008-0.3688 ( 10961 PWs) bands (ev): -39.1885 -39.1885 -36.1570 -36.1570 -17.1410 -17.1410 -15.7437 -15.7437 -15.6610 -15.6610 -5.3665 -5.3665 -5.1206 -5.1206 2.4792 2.4792 3.0575 3.0575 4.4917 4.4917 4.6453 4.6453 4.9978 4.9978 5.2839 5.2839 7.7061 7.7061 10.5014 10.5014 10.6049 10.6049 10.9111 10.9111 k = 0.7933-0.5918-0.3632 ( 10967 PWs) bands (ev): -39.1885 -39.1885 -36.1570 -36.1570 -17.1409 -17.1409 -15.7436 -15.7436 -15.6611 -15.6611 -5.3588 -5.3588 -5.1294 -5.1294 2.4599 2.4599 3.0534 3.0534 4.5289 4.5289 4.6933 4.6933 5.0031 5.0031 5.2545 5.2545 7.6652 7.6652 10.4680 10.4680 10.6001 10.6001 10.8957 10.8957 k = 0.8117-0.5828-0.3577 ( 10958 PWs) bands (ev): -39.1885 -39.1885 -36.1570 -36.1570 -17.1409 -17.1409 -15.7435 -15.7435 -15.6611 -15.6611 -5.3508 -5.3508 -5.1386 -5.1386 2.4430 2.4430 3.0505 3.0505 4.5646 4.5646 4.7388 4.7388 5.0048 5.0048 5.2276 5.2276 7.6270 7.6270 10.4355 10.4355 10.5956 10.5956 10.8735 10.8735 Writing output data file LiYSe2.save init_run : 0.36s CPU 0.54s WALL ( 1 calls) electrons : 286.50s CPU 288.30s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.05s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 286.49s CPU 288.30s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.04s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.10s WALL ( 306 calls) cegterg : 246.84s CPU 247.92s WALL ( 326 calls) Called by sum_band: Called by *egterg: h_psi : 243.85s CPU 244.81s WALL ( 5810 calls) s_psi : 1.99s CPU 2.13s WALL ( 5810 calls) g_psi : 0.33s CPU 0.32s WALL ( 5178 calls) cdiaghg : 21.88s CPU 22.29s WALL ( 5484 calls) cegterg:over : 5.25s CPU 5.07s WALL ( 5178 calls) cegterg:upda : 5.72s CPU 5.73s WALL ( 5178 calls) cegterg:last : 2.67s CPU 2.67s WALL ( 938 calls) cdiaghg:chol : 1.33s CPU 1.36s WALL ( 5484 calls) cdiaghg:inve : 0.66s CPU 0.61s WALL ( 5484 calls) cdiaghg:para : 1.36s CPU 1.32s WALL ( 10968 calls) Called by h_psi: h_psi:vloc : 238.00s CPU 238.92s WALL ( 5810 calls) h_psi:vnl : 5.62s CPU 5.62s WALL ( 5810 calls) add_vuspsi : 2.48s CPU 2.60s WALL ( 5810 calls) General routines calbec : 3.12s CPU 3.00s WALL ( 5810 calls) fft : 0.01s CPU 0.01s WALL ( 15 calls) fftw : 224.76s CPU 225.76s WALL ( 429324 calls) davcio : 0.24s CPU 0.37s WALL ( 612 calls) Parallel routines fft_scatter : 40.54s CPU 41.34s WALL ( 429339 calls) PWSCF : 5m 6.39s CPU 5m28.76s WALL This run was terminated on: 20:49: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=