Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 7:39 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: ./Li4ZrGe2.save/ 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 97 97 27 3208 3208 464 Max 98 98 28 3211 3211 466 Sum 3525 3525 975 115539 115539 16755 bravais-lattice index = 14 lattice parameter (alat) = 12.7093 a.u. unit-cell volume = 818.3510 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 24.00 number of Kohn-Sham states= 32 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)= 12.709251 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.747640 celldm(5)= 0.747640 celldm(6)= 0.747640 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.747640 0.664104 0.000000 ) a(3) = ( 0.747640 0.284104 0.600266 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.125788 -0.712684 ) b(2) = ( 0.000000 1.505788 -0.712684 ) b(3) = ( 0.000000 0.000000 1.665928 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 3 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Zr 4.00 91.22400 Zr( 1.00) Li 3.00 6.94100 Li( 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= 271 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036900 k( 2) = ( 0.0128205 -0.0144332 -0.0091370), wk = 0.0036900 k( 3) = ( 0.0256410 -0.0288664 -0.0182739), wk = 0.0036900 k( 4) = ( 0.0384615 -0.0432995 -0.0274109), wk = 0.0036900 k( 5) = ( 0.0512821 -0.0577327 -0.0365479), wk = 0.0036900 k( 6) = ( 0.0641026 -0.0721659 -0.0456849), wk = 0.0036900 k( 7) = ( 0.0769231 -0.0865991 -0.0548218), wk = 0.0036900 k( 8) = ( 0.0897436 -0.1010323 -0.0639588), wk = 0.0036900 k( 9) = ( 0.1025641 -0.1154654 -0.0730958), wk = 0.0036900 k( 10) = ( 0.1153846 -0.1298986 -0.0822328), wk = 0.0036900 k( 11) = ( 0.1282051 -0.1443318 -0.0913697), wk = 0.0036900 k( 12) = ( 0.1410256 -0.1587650 -0.1005067), wk = 0.0036900 k( 13) = ( 0.1538461 -0.1731982 -0.1096437), wk = 0.0036900 k( 14) = ( 0.1666667 -0.1876313 -0.1187806), wk = 0.0036900 k( 15) = ( 0.1794872 -0.2020645 -0.1279176), wk = 0.0036900 k( 16) = ( 0.1923077 -0.2164977 -0.1370546), wk = 0.0036900 k( 17) = ( 0.2051282 -0.2309309 -0.1461916), wk = 0.0036900 k( 18) = ( 0.2179487 -0.2453641 -0.1553285), wk = 0.0036900 k( 19) = ( 0.2307692 -0.2597972 -0.1644655), wk = 0.0036900 k( 20) = ( 0.2435897 -0.2742304 -0.1736025), wk = 0.0036900 k( 21) = ( 0.2564103 -0.2886636 -0.1827395), wk = 0.0036900 k( 22) = ( 0.2692308 -0.3030968 -0.1918764), wk = 0.0036900 k( 23) = ( 0.2820513 -0.3175300 -0.2010134), wk = 0.0036900 k( 24) = ( 0.2948718 -0.3319631 -0.2101504), wk = 0.0036900 k( 25) = ( 0.3076923 -0.3463963 -0.2192873), wk = 0.0036900 k( 26) = ( 0.3205128 -0.3608295 -0.2284243), wk = 0.0036900 k( 27) = ( 0.3333333 -0.3752627 -0.2375613), wk = 0.0036900 k( 28) = ( 0.3461538 -0.3896959 -0.2466983), wk = 0.0036900 k( 29) = ( 0.3589744 -0.4041290 -0.2558352), wk = 0.0036900 k( 30) = ( 0.3717949 -0.4185622 -0.2649722), wk = 0.0036900 k( 31) = ( 0.3846154 -0.4329954 -0.2741092), wk = 0.0036900 k( 32) = ( 0.3974359 -0.4474286 -0.2832462), wk = 0.0036900 k( 33) = ( 0.4102564 -0.4618617 -0.2923831), wk = 0.0036900 k( 34) = ( 0.4230769 -0.4762949 -0.3015201), wk = 0.0036900 k( 35) = ( 0.4358974 -0.4907281 -0.3106571), wk = 0.0036900 k( 36) = ( 0.4487179 -0.5051613 -0.3197940), wk = 0.0036900 k( 37) = ( 0.4615385 -0.5195945 -0.3289310), wk = 0.0036900 k( 38) = ( 0.4743590 -0.5340276 -0.3380680), wk = 0.0036900 k( 39) = ( 0.4871795 -0.5484608 -0.3472050), wk = 0.0036900 k( 40) = ( 0.5000000 -0.5628940 -0.3563419), wk = 0.0036900 k( 41) = ( 0.5000000 -0.5628940 -0.3563419), wk = 0.0036900 k( 42) = ( 0.5000000 -0.5517189 -0.3739946), wk = 0.0036900 k( 43) = ( 0.5000000 -0.5405438 -0.3916473), wk = 0.0036900 k( 44) = ( 0.5000000 -0.5293688 -0.4093000), wk = 0.0036900 k( 45) = ( 0.5000000 -0.5181937 -0.4269526), wk = 0.0036900 k( 46) = ( 0.5000000 -0.5070186 -0.4446053), wk = 0.0036900 k( 47) = ( 0.5000000 -0.4958435 -0.4622580), wk = 0.0036900 k( 48) = ( 0.5000000 -0.4846684 -0.4799106), wk = 0.0036900 k( 49) = ( 0.5000000 -0.4734933 -0.4975633), wk = 0.0036900 k( 50) = ( 0.5000000 -0.4623182 -0.5152160), wk = 0.0036900 k( 51) = ( 0.5000000 -0.4511432 -0.5328687), wk = 0.0036900 k( 52) = ( 0.5000000 -0.4399681 -0.5505213), wk = 0.0036900 k( 53) = ( 0.5000000 -0.4287930 -0.5681740), wk = 0.0036900 k( 54) = ( 0.5000000 -0.4176179 -0.5858267), wk = 0.0036900 k( 55) = ( 0.5000000 -0.4064428 -0.6034794), wk = 0.0036900 k( 56) = ( 0.5000000 -0.3952677 -0.6211320), wk = 0.0036900 k( 57) = ( 0.5000000 -0.3840927 -0.6387847), wk = 0.0036900 k( 58) = ( 0.5000000 -0.3729176 -0.6564374), wk = 0.0036900 k( 59) = ( 0.5000000 -0.3617425 -0.6740901), wk = 0.0036900 k( 60) = ( 0.5000000 -0.3505674 -0.6917427), wk = 0.0036900 k( 61) = ( 0.5000000 -0.3393923 -0.7093954), wk = 0.0036900 k( 62) = ( 0.5000000 -0.3282172 -0.7270481), wk = 0.0036900 k( 63) = ( 0.5000000 -0.3170421 -0.7447008), wk = 0.0036900 k( 64) = ( 0.5000000 -0.3058671 -0.7623534), wk = 0.0036900 k( 65) = ( 0.5000000 -0.2946920 -0.7800061), wk = 0.0036900 k( 66) = ( 0.5000000 -0.2835169 -0.7976588), wk = 0.0036900 k( 67) = ( 0.5000000 -0.2723418 -0.8153115), wk = 0.0036900 k( 68) = ( 0.5000000 -0.2611667 -0.8329641), wk = 0.0036900 k( 69) = ( 0.7996217 -0.1473104 -0.5924036), wk = 0.0036900 k( 70) = ( 0.7921312 -0.1388776 -0.5745865), wk = 0.0036900 k( 71) = ( 0.7846406 -0.1304448 -0.5567694), wk = 0.0036900 k( 72) = ( 0.7771501 -0.1220121 -0.5389523), wk = 0.0036900 k( 73) = ( 0.7696595 -0.1135793 -0.5211352), wk = 0.0036900 k( 74) = ( 0.7621690 -0.1051465 -0.5033181), wk = 0.0036900 k( 75) = ( 0.7546785 -0.0967138 -0.4855010), wk = 0.0036900 k( 76) = ( 0.7471879 -0.0882810 -0.4676839), wk = 0.0036900 k( 77) = ( 0.7396974 -0.0798483 -0.4498668), wk = 0.0036900 k( 78) = ( 0.7322068 -0.0714155 -0.4320498), wk = 0.0036900 k( 79) = ( 0.7247163 -0.0629827 -0.4142327), wk = 0.0036900 k( 80) = ( 0.7172257 -0.0545500 -0.3964156), wk = 0.0036900 k( 81) = ( 0.7097352 -0.0461172 -0.3785985), wk = 0.0036900 k( 82) = ( 0.7022447 -0.0376844 -0.3607814), wk = 0.0036900 k( 83) = ( 0.6947541 -0.0292517 -0.3429643), wk = 0.0036900 k( 84) = ( 0.6872636 -0.0208189 -0.3251472), wk = 0.0036900 k( 85) = ( 0.6797730 -0.0123861 -0.3073301), wk = 0.0036900 k( 86) = ( 0.6722825 -0.0039534 -0.2895130), wk = 0.0036900 k( 87) = ( 0.6647920 0.0044794 -0.2716959), wk = 0.0036900 k( 88) = ( 0.6573014 0.0129121 -0.2538788), wk = 0.0036900 k( 89) = ( 0.6498109 0.0213449 -0.2360617), wk = 0.0036900 k( 90) = ( 0.6423203 0.0297777 -0.2182446), wk = 0.0036900 k( 91) = ( 0.6348298 0.0382104 -0.2004275), wk = 0.0036900 k( 92) = ( 0.6273392 0.0466432 -0.1826104), wk = 0.0036900 k( 93) = ( 0.6198487 0.0550760 -0.1647933), wk = 0.0036900 k( 94) = ( 0.6123582 0.0635087 -0.1469762), wk = 0.0036900 k( 95) = ( 0.6048676 0.0719415 -0.1291591), wk = 0.0036900 k( 96) = ( 0.5973771 0.0803743 -0.1113420), wk = 0.0036900 k( 97) = ( 0.5898865 0.0888070 -0.0935249), wk = 0.0036900 k( 98) = ( 0.5823960 0.0972398 -0.0757078), wk = 0.0036900 k( 99) = ( 0.5749054 0.1056725 -0.0578907), wk = 0.0036900 k( 100) = ( 0.5674149 0.1141053 -0.0400736), wk = 0.0036900 k( 101) = ( 0.5599243 0.1225381 -0.0222565), wk = 0.0036900 k( 102) = ( 0.5524338 0.1309708 -0.0044394), wk = 0.0036900 k( 103) = ( 0.5449433 0.1394036 0.0133777), wk = 0.0036900 k( 104) = ( 0.5374527 0.1478364 0.0311948), wk = 0.0036900 k( 105) = ( 0.5299622 0.1562691 0.0490119), wk = 0.0036900 k( 106) = ( 0.5224716 0.1647019 0.0668290), wk = 0.0036900 k( 107) = ( 0.5149811 0.1731347 0.0846461), wk = 0.0036900 k( 108) = ( 0.5074905 0.1815674 0.1024632), wk = 0.0036900 k( 109) = ( 0.5000000 0.1900002 0.1202803), wk = 0.0036900 k( 110) = ( 0.5000000 0.1900002 0.1202803), wk = 0.0036900 k( 111) = ( 0.4807692 0.1826925 0.1156541), wk = 0.0036900 k( 112) = ( 0.4615385 0.1753848 0.1110279), wk = 0.0036900 k( 113) = ( 0.4423077 0.1680771 0.1064018), wk = 0.0036900 k( 114) = ( 0.4230769 0.1607694 0.1017756), wk = 0.0036900 k( 115) = ( 0.4038462 0.1534617 0.0971494), wk = 0.0036900 k( 116) = ( 0.3846154 0.1461540 0.0925233), wk = 0.0036900 k( 117) = ( 0.3653846 0.1388463 0.0878971), wk = 0.0036900 k( 118) = ( 0.3461538 0.1315386 0.0832709), wk = 0.0036900 k( 119) = ( 0.3269231 0.1242309 0.0786448), wk = 0.0036900 k( 120) = ( 0.3076923 0.1169232 0.0740186), wk = 0.0036900 k( 121) = ( 0.2884615 0.1096155 0.0693925), wk = 0.0036900 k( 122) = ( 0.2692308 0.1023078 0.0647663), wk = 0.0036900 k( 123) = ( 0.2500000 0.0950001 0.0601401), wk = 0.0036900 k( 124) = ( 0.2307692 0.0876924 0.0555140), wk = 0.0036900 k( 125) = ( 0.2115385 0.0803847 0.0508878), wk = 0.0036900 k( 126) = ( 0.1923077 0.0730770 0.0462616), wk = 0.0036900 k( 127) = ( 0.1730769 0.0657693 0.0416355), wk = 0.0036900 k( 128) = ( 0.1538461 0.0584616 0.0370093), wk = 0.0036900 k( 129) = ( 0.1346154 0.0511539 0.0323831), wk = 0.0036900 k( 130) = ( 0.1153846 0.0438462 0.0277570), wk = 0.0036900 k( 131) = ( 0.0961538 0.0365385 0.0231308), wk = 0.0036900 k( 132) = ( 0.0769231 0.0292308 0.0185047), wk = 0.0036900 k( 133) = ( 0.0576923 0.0219231 0.0138785), wk = 0.0036900 k( 134) = ( 0.0384615 0.0146154 0.0092523), wk = 0.0036900 k( 135) = ( 0.0192308 0.0073077 0.0046262), wk = 0.0036900 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036900 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036900 k( 138) = ( 0.0074508 -0.0083881 -0.0177226), wk = 0.0036900 k( 139) = ( 0.0149017 -0.0167761 -0.0354453), wk = 0.0036900 k( 140) = ( 0.0223525 -0.0251642 -0.0531679), wk = 0.0036900 k( 141) = ( 0.0298033 -0.0335522 -0.0708906), wk = 0.0036900 k( 142) = ( 0.0372542 -0.0419403 -0.0886132), wk = 0.0036900 k( 143) = ( 0.0447050 -0.0503284 -0.1063359), wk = 0.0036900 k( 144) = ( 0.0521558 -0.0587164 -0.1240585), wk = 0.0036900 k( 145) = ( 0.0596067 -0.0671045 -0.1417811), wk = 0.0036900 k( 146) = ( 0.0670575 -0.0754925 -0.1595038), wk = 0.0036900 k( 147) = ( 0.0745083 -0.0838806 -0.1772264), wk = 0.0036900 k( 148) = ( 0.0819592 -0.0922686 -0.1949491), wk = 0.0036900 k( 149) = ( 0.0894100 -0.1006567 -0.2126717), wk = 0.0036900 k( 150) = ( 0.0968608 -0.1090448 -0.2303943), wk = 0.0036900 k( 151) = ( 0.1043117 -0.1174328 -0.2481170), wk = 0.0036900 k( 152) = ( 0.1117625 -0.1258209 -0.2658396), wk = 0.0036900 k( 153) = ( 0.1192133 -0.1342089 -0.2835622), wk = 0.0036900 k( 154) = ( 0.1266642 -0.1425970 -0.3012849), wk = 0.0036900 k( 155) = ( 0.1341150 -0.1509850 -0.3190075), wk = 0.0036900 k( 156) = ( 0.1415658 -0.1593731 -0.3367302), wk = 0.0036900 k( 157) = ( 0.1490167 -0.1677612 -0.3544528), wk = 0.0036900 k( 158) = ( 0.1564675 -0.1761492 -0.3721755), wk = 0.0036900 k( 159) = ( 0.1639183 -0.1845373 -0.3898981), wk = 0.0036900 k( 160) = ( 0.1713691 -0.1929253 -0.4076207), wk = 0.0036900 k( 161) = ( 0.1788200 -0.2013134 -0.4253434), wk = 0.0036900 k( 162) = ( 0.1862708 -0.2097015 -0.4430660), wk = 0.0036900 k( 163) = ( 0.1937216 -0.2180895 -0.4607887), wk = 0.0036900 k( 164) = ( 0.2011725 -0.2264776 -0.4785113), wk = 0.0036900 k( 165) = ( 0.2086233 -0.2348656 -0.4962340), wk = 0.0036900 k( 166) = ( 0.2160741 -0.2432537 -0.5139566), wk = 0.0036900 k( 167) = ( 0.2235250 -0.2516417 -0.5316792), wk = 0.0036900 k( 168) = ( 0.2309758 -0.2600298 -0.5494019), wk = 0.0036900 k( 169) = ( 0.2384266 -0.2684179 -0.5671245), wk = 0.0036900 k( 170) = ( 0.2458775 -0.2768059 -0.5848472), wk = 0.0036900 k( 171) = ( 0.2533283 -0.2851940 -0.6025698), wk = 0.0036900 k( 172) = ( 0.2607791 -0.2935820 -0.6202924), wk = 0.0036900 k( 173) = ( 0.2682300 -0.3019701 -0.6380151), wk = 0.0036900 k( 174) = ( 0.2756808 -0.3103582 -0.6557377), wk = 0.0036900 k( 175) = ( 0.2831316 -0.3187462 -0.6734604), wk = 0.0036900 k( 176) = ( 0.2905825 -0.3271343 -0.6911830), wk = 0.0036900 k( 177) = ( 0.2980333 -0.3355223 -0.7089056), wk = 0.0036900 k( 178) = ( 0.3054841 -0.3439104 -0.7266283), wk = 0.0036900 k( 179) = ( 0.3129350 -0.3522984 -0.7443509), wk = 0.0036900 k( 180) = ( 0.3203858 -0.3606865 -0.7620736), wk = 0.0036900 k( 181) = ( 0.3278366 -0.3690746 -0.7797962), wk = 0.0036900 k( 182) = ( 0.3352875 -0.3774626 -0.7975188), wk = 0.0036900 k( 183) = ( 0.3427383 -0.3858507 -0.8152415), wk = 0.0036900 k( 184) = ( 0.3501891 -0.3942387 -0.8329641), wk = 0.0036900 k( 185) = ( 0.6498109 -0.2042385 -0.7126839), wk = 0.0036900 k( 186) = ( 0.6423203 -0.1845266 -0.7126839), wk = 0.0036900 k( 187) = ( 0.6348298 -0.1648147 -0.7126839), wk = 0.0036900 k( 188) = ( 0.6273392 -0.1451027 -0.7126839), wk = 0.0036900 k( 189) = ( 0.6198487 -0.1253908 -0.7126839), wk = 0.0036900 k( 190) = ( 0.6123582 -0.1056789 -0.7126839), wk = 0.0036900 k( 191) = ( 0.6048676 -0.0859669 -0.7126839), wk = 0.0036900 k( 192) = ( 0.5973771 -0.0662550 -0.7126839), wk = 0.0036900 k( 193) = ( 0.5898865 -0.0465431 -0.7126839), wk = 0.0036900 k( 194) = ( 0.5823960 -0.0268311 -0.7126839), wk = 0.0036900 k( 195) = ( 0.5749054 -0.0071192 -0.7126839), wk = 0.0036900 k( 196) = ( 0.5674149 0.0125928 -0.7126839), wk = 0.0036900 k( 197) = ( 0.5599243 0.0323047 -0.7126839), wk = 0.0036900 k( 198) = ( 0.5524338 0.0520166 -0.7126839), wk = 0.0036900 k( 199) = ( 0.5449433 0.0717286 -0.7126839), wk = 0.0036900 k( 200) = ( 0.5374527 0.0914405 -0.7126839), wk = 0.0036900 k( 201) = ( 0.5299622 0.1111524 -0.7126839), wk = 0.0036900 k( 202) = ( 0.5224716 0.1308644 -0.7126839), wk = 0.0036900 k( 203) = ( 0.5149811 0.1505763 -0.7126839), wk = 0.0036900 k( 204) = ( 0.5074905 0.1702883 -0.7126839), wk = 0.0036900 k( 205) = ( 0.5000000 0.1900002 -0.7126839), wk = 0.0036900 k( 206) = ( 0.5000000 0.1900002 -0.7126839), wk = 0.0036900 k( 207) = ( 0.5149811 0.1956930 -0.7006559), wk = 0.0036900 k( 208) = ( 0.5299622 0.2013858 -0.6886278), wk = 0.0036900 k( 209) = ( 0.5449433 0.2070786 -0.6765998), wk = 0.0036900 k( 210) = ( 0.5599243 0.2127715 -0.6645718), wk = 0.0036900 k( 211) = ( 0.5749054 0.2184643 -0.6525437), wk = 0.0036900 k( 212) = ( 0.5898865 0.2241571 -0.6405157), wk = 0.0036900 k( 213) = ( 0.6048676 0.2298499 -0.6284877), wk = 0.0036900 k( 214) = ( 0.6198487 0.2355427 -0.6164597), wk = 0.0036900 k( 215) = ( 0.6348298 0.2412355 -0.6044316), wk = 0.0036900 k( 216) = ( 0.6498109 0.2469284 -0.5924036), wk = 0.0036900 k( 217) = ( 0.6498109 0.2469284 -0.5924036), wk = 0.0036900 k( 218) = ( 0.6455306 0.2453018 -0.5720412), wk = 0.0036900 k( 219) = ( 0.6412502 0.2436753 -0.5516788), wk = 0.0036900 k( 220) = ( 0.6369699 0.2420488 -0.5313164), wk = 0.0036900 k( 221) = ( 0.6326896 0.2404223 -0.5109540), wk = 0.0036900 k( 222) = ( 0.6284093 0.2387958 -0.4905916), wk = 0.0036900 k( 223) = ( 0.6241290 0.2371692 -0.4702292), wk = 0.0036900 k( 224) = ( 0.6198487 0.2355427 -0.4498668), wk = 0.0036900 k( 225) = ( 0.6155684 0.2339162 -0.4295044), wk = 0.0036900 k( 226) = ( 0.6112881 0.2322897 -0.4091421), wk = 0.0036900 k( 227) = ( 0.6070078 0.2306632 -0.3887797), wk = 0.0036900 k( 228) = ( 0.6027275 0.2290367 -0.3684173), wk = 0.0036900 k( 229) = ( 0.5984471 0.2274101 -0.3480549), wk = 0.0036900 k( 230) = ( 0.5941668 0.2257836 -0.3276925), wk = 0.0036900 k( 231) = ( 0.5898865 0.2241571 -0.3073301), wk = 0.0036900 k( 232) = ( 0.5856062 0.2225306 -0.2869677), wk = 0.0036900 k( 233) = ( 0.5813259 0.2209041 -0.2666053), wk = 0.0036900 k( 234) = ( 0.5770456 0.2192775 -0.2462429), wk = 0.0036900 k( 235) = ( 0.5727653 0.2176510 -0.2258805), wk = 0.0036900 k( 236) = ( 0.5684850 0.2160245 -0.2055181), wk = 0.0036900 k( 237) = ( 0.5642047 0.2143980 -0.1851557), wk = 0.0036900 k( 238) = ( 0.5599243 0.2127715 -0.1647933), wk = 0.0036900 k( 239) = ( 0.5556440 0.2111449 -0.1444309), wk = 0.0036900 k( 240) = ( 0.5513637 0.2095184 -0.1240685), wk = 0.0036900 k( 241) = ( 0.5470834 0.2078919 -0.1037061), wk = 0.0036900 k( 242) = ( 0.5428031 0.2062654 -0.0833437), wk = 0.0036900 k( 243) = ( 0.5385228 0.2046389 -0.0629813), wk = 0.0036900 k( 244) = ( 0.5342425 0.2030123 -0.0426189), wk = 0.0036900 k( 245) = ( 0.5299622 0.2013858 -0.0222565), wk = 0.0036900 k( 246) = ( 0.5256819 0.1997593 -0.0018941), wk = 0.0036900 k( 247) = ( 0.5214015 0.1981328 0.0184683), wk = 0.0036900 k( 248) = ( 0.5171212 0.1965063 0.0388307), wk = 0.0036900 k( 249) = ( 0.5128409 0.1948797 0.0591931), wk = 0.0036900 k( 250) = ( 0.5085606 0.1932532 0.0795555), wk = 0.0036900 k( 251) = ( 0.5042803 0.1916267 0.0999179), wk = 0.0036900 k( 252) = ( 0.5000000 0.1900002 0.1202803), wk = 0.0036900 k( 253) = ( 0.5000000 -0.5628940 -0.3563419), wk = 0.0036900 k( 254) = ( 0.5166456 -0.5523384 -0.3496597), wk = 0.0036900 k( 255) = ( 0.5332913 -0.5417829 -0.3429775), wk = 0.0036900 k( 256) = ( 0.5499369 -0.5312273 -0.3362952), wk = 0.0036900 k( 257) = ( 0.5665826 -0.5206717 -0.3296130), wk = 0.0036900 k( 258) = ( 0.5832283 -0.5101162 -0.3229308), wk = 0.0036900 k( 259) = ( 0.5998739 -0.4995606 -0.3162485), wk = 0.0036900 k( 260) = ( 0.6165196 -0.4890051 -0.3095663), wk = 0.0036900 k( 261) = ( 0.6331652 -0.4784495 -0.3028840), wk = 0.0036900 k( 262) = ( 0.6498109 -0.4678939 -0.2962018), wk = 0.0036900 k( 263) = ( 0.6664565 -0.4573384 -0.2895196), wk = 0.0036900 k( 264) = ( 0.6831022 -0.4467828 -0.2828373), wk = 0.0036900 k( 265) = ( 0.6997478 -0.4362272 -0.2761551), wk = 0.0036900 k( 266) = ( 0.7163935 -0.4256716 -0.2694729), wk = 0.0036900 k( 267) = ( 0.7330391 -0.4151161 -0.2627906), wk = 0.0036900 k( 268) = ( 0.7496848 -0.4045605 -0.2561084), wk = 0.0036900 k( 269) = ( 0.7663304 -0.3940050 -0.2494262), wk = 0.0036900 k( 270) = ( 0.7829761 -0.3834494 -0.2427439), wk = 0.0036900 k( 271) = ( 0.7996217 -0.3728938 -0.2360617), wk = 0.0036900 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036900 k( 2) = ( 0.0128205 0.0000000 0.0000000), wk = 0.0036900 k( 3) = ( 0.0256410 0.0000000 -0.0000000), wk = 0.0036900 k( 4) = ( 0.0384615 0.0000000 -0.0000000), wk = 0.0036900 k( 5) = ( 0.0512821 0.0000000 -0.0000000), wk = 0.0036900 k( 6) = ( 0.0641026 -0.0000000 -0.0000000), wk = 0.0036900 k( 7) = ( 0.0769231 0.0000000 -0.0000000), wk = 0.0036900 k( 8) = ( 0.0897436 0.0000000 0.0000000), wk = 0.0036900 k( 9) = ( 0.1025641 0.0000000 -0.0000000), wk = 0.0036900 k( 10) = ( 0.1153846 -0.0000000 -0.0000000), wk = 0.0036900 k( 11) = ( 0.1282051 -0.0000000 -0.0000000), wk = 0.0036900 k( 12) = ( 0.1410256 -0.0000000 -0.0000000), wk = 0.0036900 k( 13) = ( 0.1538461 0.0000000 0.0000000), wk = 0.0036900 k( 14) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0036900 k( 15) = ( 0.1794872 0.0000000 0.0000000), wk = 0.0036900 k( 16) = ( 0.1923077 0.0000000 0.0000000), wk = 0.0036900 k( 17) = ( 0.2051282 0.0000000 -0.0000000), wk = 0.0036900 k( 18) = ( 0.2179487 -0.0000000 0.0000000), wk = 0.0036900 k( 19) = ( 0.2307692 0.0000000 0.0000000), wk = 0.0036900 k( 20) = ( 0.2435897 0.0000000 0.0000000), wk = 0.0036900 k( 21) = ( 0.2564103 -0.0000000 -0.0000000), wk = 0.0036900 k( 22) = ( 0.2692308 0.0000000 -0.0000000), wk = 0.0036900 k( 23) = ( 0.2820513 -0.0000000 -0.0000000), wk = 0.0036900 k( 24) = ( 0.2948718 0.0000000 0.0000000), wk = 0.0036900 k( 25) = ( 0.3076923 0.0000000 -0.0000000), wk = 0.0036900 k( 26) = ( 0.3205128 0.0000000 -0.0000000), wk = 0.0036900 k( 27) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0036900 k( 28) = ( 0.3461538 0.0000000 0.0000000), wk = 0.0036900 k( 29) = ( 0.3589744 0.0000000 0.0000000), wk = 0.0036900 k( 30) = ( 0.3717949 0.0000000 0.0000000), wk = 0.0036900 k( 31) = ( 0.3846154 0.0000000 0.0000000), wk = 0.0036900 k( 32) = ( 0.3974359 -0.0000000 -0.0000000), wk = 0.0036900 k( 33) = ( 0.4102564 0.0000000 0.0000000), wk = 0.0036900 k( 34) = ( 0.4230769 0.0000000 0.0000000), wk = 0.0036900 k( 35) = ( 0.4358974 -0.0000000 0.0000000), wk = 0.0036900 k( 36) = ( 0.4487179 0.0000000 0.0000000), wk = 0.0036900 k( 37) = ( 0.4615385 0.0000000 0.0000000), wk = 0.0036900 k( 38) = ( 0.4743590 0.0000000 -0.0000000), wk = 0.0036900 k( 39) = ( 0.4871795 0.0000000 -0.0000000), wk = 0.0036900 k( 40) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0036900 k( 41) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0036900 k( 42) = ( 0.5000000 0.0074214 -0.0074214), wk = 0.0036900 k( 43) = ( 0.5000000 0.0148428 -0.0148428), wk = 0.0036900 k( 44) = ( 0.5000000 0.0222643 -0.0222642), wk = 0.0036900 k( 45) = ( 0.5000000 0.0296857 -0.0296857), wk = 0.0036900 k( 46) = ( 0.5000000 0.0371071 -0.0371071), wk = 0.0036900 k( 47) = ( 0.5000000 0.0445285 -0.0445285), wk = 0.0036900 k( 48) = ( 0.5000000 0.0519499 -0.0519499), wk = 0.0036900 k( 49) = ( 0.5000000 0.0593713 -0.0593713), wk = 0.0036900 k( 50) = ( 0.5000000 0.0667928 -0.0667928), wk = 0.0036900 k( 51) = ( 0.5000000 0.0742142 -0.0742142), wk = 0.0036900 k( 52) = ( 0.5000000 0.0816356 -0.0816356), wk = 0.0036900 k( 53) = ( 0.5000000 0.0890570 -0.0890570), wk = 0.0036900 k( 54) = ( 0.5000000 0.0964784 -0.0964784), wk = 0.0036900 k( 55) = ( 0.5000000 0.1038999 -0.1038999), wk = 0.0036900 k( 56) = ( 0.5000000 0.1113213 -0.1113213), wk = 0.0036900 k( 57) = ( 0.5000000 0.1187427 -0.1187427), wk = 0.0036900 k( 58) = ( 0.5000000 0.1261641 -0.1261641), wk = 0.0036900 k( 59) = ( 0.5000000 0.1335855 -0.1335855), wk = 0.0036900 k( 60) = ( 0.5000000 0.1410069 -0.1410069), wk = 0.0036900 k( 61) = ( 0.5000000 0.1484284 -0.1484283), wk = 0.0036900 k( 62) = ( 0.5000000 0.1558498 -0.1558498), wk = 0.0036900 k( 63) = ( 0.5000000 0.1632712 -0.1632712), wk = 0.0036900 k( 64) = ( 0.5000000 0.1706926 -0.1706926), wk = 0.0036900 k( 65) = ( 0.5000000 0.1781140 -0.1781140), wk = 0.0036900 k( 66) = ( 0.5000000 0.1855354 -0.1855354), wk = 0.0036900 k( 67) = ( 0.5000000 0.1929569 -0.1929569), wk = 0.0036900 k( 68) = ( 0.5000000 0.2003783 -0.2003783), wk = 0.0036900 k( 69) = ( 0.7996217 0.5000000 0.2003783), wk = 0.0036900 k( 70) = ( 0.7921312 0.5000000 0.2078688), wk = 0.0036900 k( 71) = ( 0.7846406 0.5000000 0.2153594), wk = 0.0036900 k( 72) = ( 0.7771501 0.5000000 0.2228499), wk = 0.0036900 k( 73) = ( 0.7696595 0.5000000 0.2303405), wk = 0.0036900 k( 74) = ( 0.7621690 0.5000000 0.2378310), wk = 0.0036900 k( 75) = ( 0.7546785 0.5000000 0.2453215), wk = 0.0036900 k( 76) = ( 0.7471879 0.5000000 0.2528121), wk = 0.0036900 k( 77) = ( 0.7396974 0.5000000 0.2603026), wk = 0.0036900 k( 78) = ( 0.7322068 0.5000000 0.2677932), wk = 0.0036900 k( 79) = ( 0.7247163 0.5000000 0.2752837), wk = 0.0036900 k( 80) = ( 0.7172257 0.5000000 0.2827743), wk = 0.0036900 k( 81) = ( 0.7097352 0.5000000 0.2902648), wk = 0.0036900 k( 82) = ( 0.7022447 0.5000000 0.2977553), wk = 0.0036900 k( 83) = ( 0.6947541 0.5000000 0.3052459), wk = 0.0036900 k( 84) = ( 0.6872636 0.5000000 0.3127364), wk = 0.0036900 k( 85) = ( 0.6797730 0.5000000 0.3202270), wk = 0.0036900 k( 86) = ( 0.6722825 0.5000000 0.3277175), wk = 0.0036900 k( 87) = ( 0.6647920 0.5000000 0.3352080), wk = 0.0036900 k( 88) = ( 0.6573014 0.5000000 0.3426986), wk = 0.0036900 k( 89) = ( 0.6498109 0.5000000 0.3501891), wk = 0.0036900 k( 90) = ( 0.6423203 0.5000000 0.3576797), wk = 0.0036900 k( 91) = ( 0.6348298 0.5000000 0.3651702), wk = 0.0036900 k( 92) = ( 0.6273392 0.5000000 0.3726608), wk = 0.0036900 k( 93) = ( 0.6198487 0.5000000 0.3801513), wk = 0.0036900 k( 94) = ( 0.6123582 0.5000000 0.3876419), wk = 0.0036900 k( 95) = ( 0.6048676 0.5000000 0.3951324), wk = 0.0036900 k( 96) = ( 0.5973771 0.5000000 0.4026229), wk = 0.0036900 k( 97) = ( 0.5898865 0.5000000 0.4101135), wk = 0.0036900 k( 98) = ( 0.5823960 0.5000000 0.4176040), wk = 0.0036900 k( 99) = ( 0.5749054 0.5000000 0.4250946), wk = 0.0036900 k( 100) = ( 0.5674149 0.5000000 0.4325851), wk = 0.0036900 k( 101) = ( 0.5599243 0.5000000 0.4400756), wk = 0.0036900 k( 102) = ( 0.5524338 0.5000000 0.4475662), wk = 0.0036900 k( 103) = ( 0.5449433 0.5000000 0.4550567), wk = 0.0036900 k( 104) = ( 0.5374527 0.5000000 0.4625473), wk = 0.0036900 k( 105) = ( 0.5299622 0.5000000 0.4700378), wk = 0.0036900 k( 106) = ( 0.5224716 0.5000000 0.4775284), wk = 0.0036900 k( 107) = ( 0.5149811 0.5000000 0.4850189), wk = 0.0036900 k( 108) = ( 0.5074905 0.5000000 0.4925095), wk = 0.0036900 k( 109) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036900 k( 110) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036900 k( 111) = ( 0.4807692 0.4807692 0.4807692), wk = 0.0036900 k( 112) = ( 0.4615385 0.4615385 0.4615385), wk = 0.0036900 k( 113) = ( 0.4423077 0.4423077 0.4423077), wk = 0.0036900 k( 114) = ( 0.4230769 0.4230769 0.4230769), wk = 0.0036900 k( 115) = ( 0.4038462 0.4038462 0.4038462), wk = 0.0036900 k( 116) = ( 0.3846154 0.3846154 0.3846154), wk = 0.0036900 k( 117) = ( 0.3653846 0.3653846 0.3653846), wk = 0.0036900 k( 118) = ( 0.3461538 0.3461539 0.3461538), wk = 0.0036900 k( 119) = ( 0.3269231 0.3269231 0.3269231), wk = 0.0036900 k( 120) = ( 0.3076923 0.3076923 0.3076923), wk = 0.0036900 k( 121) = ( 0.2884615 0.2884615 0.2884615), wk = 0.0036900 k( 122) = ( 0.2692308 0.2692308 0.2692308), wk = 0.0036900 k( 123) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0036900 k( 124) = ( 0.2307692 0.2307692 0.2307692), wk = 0.0036900 k( 125) = ( 0.2115385 0.2115385 0.2115385), wk = 0.0036900 k( 126) = ( 0.1923077 0.1923077 0.1923077), wk = 0.0036900 k( 127) = ( 0.1730769 0.1730769 0.1730769), wk = 0.0036900 k( 128) = ( 0.1538461 0.1538461 0.1538461), wk = 0.0036900 k( 129) = ( 0.1346154 0.1346154 0.1346154), wk = 0.0036900 k( 130) = ( 0.1153846 0.1153846 0.1153846), wk = 0.0036900 k( 131) = ( 0.0961538 0.0961538 0.0961538), wk = 0.0036900 k( 132) = ( 0.0769231 0.0769231 0.0769231), wk = 0.0036900 k( 133) = ( 0.0576923 0.0576923 0.0576923), wk = 0.0036900 k( 134) = ( 0.0384615 0.0384615 0.0384615), wk = 0.0036900 k( 135) = ( 0.0192308 0.0192308 0.0192308), wk = 0.0036900 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036900 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036900 k( 138) = ( 0.0074508 0.0000000 -0.0074508), wk = 0.0036900 k( 139) = ( 0.0149017 -0.0000000 -0.0149017), wk = 0.0036900 k( 140) = ( 0.0223525 0.0000000 -0.0223525), wk = 0.0036900 k( 141) = ( 0.0298033 -0.0000000 -0.0298033), wk = 0.0036900 k( 142) = ( 0.0372542 0.0000000 -0.0372542), wk = 0.0036900 k( 143) = ( 0.0447050 0.0000000 -0.0447050), wk = 0.0036900 k( 144) = ( 0.0521558 0.0000000 -0.0521558), wk = 0.0036900 k( 145) = ( 0.0596067 -0.0000000 -0.0596067), wk = 0.0036900 k( 146) = ( 0.0670575 0.0000000 -0.0670575), wk = 0.0036900 k( 147) = ( 0.0745083 0.0000000 -0.0745083), wk = 0.0036900 k( 148) = ( 0.0819592 0.0000000 -0.0819592), wk = 0.0036900 k( 149) = ( 0.0894100 0.0000000 -0.0894100), wk = 0.0036900 k( 150) = ( 0.0968608 0.0000000 -0.0968608), wk = 0.0036900 k( 151) = ( 0.1043117 0.0000000 -0.1043117), wk = 0.0036900 k( 152) = ( 0.1117625 -0.0000000 -0.1117625), wk = 0.0036900 k( 153) = ( 0.1192133 -0.0000000 -0.1192133), wk = 0.0036900 k( 154) = ( 0.1266642 -0.0000000 -0.1266642), wk = 0.0036900 k( 155) = ( 0.1341150 0.0000000 -0.1341150), wk = 0.0036900 k( 156) = ( 0.1415658 0.0000000 -0.1415658), wk = 0.0036900 k( 157) = ( 0.1490167 -0.0000000 -0.1490167), wk = 0.0036900 k( 158) = ( 0.1564675 0.0000000 -0.1564675), wk = 0.0036900 k( 159) = ( 0.1639183 0.0000000 -0.1639183), wk = 0.0036900 k( 160) = ( 0.1713691 0.0000000 -0.1713691), wk = 0.0036900 k( 161) = ( 0.1788200 0.0000000 -0.1788200), wk = 0.0036900 k( 162) = ( 0.1862708 0.0000000 -0.1862708), wk = 0.0036900 k( 163) = ( 0.1937216 0.0000000 -0.1937216), wk = 0.0036900 k( 164) = ( 0.2011725 0.0000000 -0.2011725), wk = 0.0036900 k( 165) = ( 0.2086233 0.0000000 -0.2086233), wk = 0.0036900 k( 166) = ( 0.2160741 0.0000000 -0.2160742), wk = 0.0036900 k( 167) = ( 0.2235250 -0.0000000 -0.2235250), wk = 0.0036900 k( 168) = ( 0.2309758 0.0000000 -0.2309758), wk = 0.0036900 k( 169) = ( 0.2384266 0.0000000 -0.2384266), wk = 0.0036900 k( 170) = ( 0.2458775 0.0000000 -0.2458775), wk = 0.0036900 k( 171) = ( 0.2533283 0.0000000 -0.2533283), wk = 0.0036900 k( 172) = ( 0.2607791 0.0000000 -0.2607791), wk = 0.0036900 k( 173) = ( 0.2682300 0.0000000 -0.2682300), wk = 0.0036900 k( 174) = ( 0.2756808 -0.0000000 -0.2756808), wk = 0.0036900 k( 175) = ( 0.2831316 0.0000000 -0.2831316), wk = 0.0036900 k( 176) = ( 0.2905825 0.0000000 -0.2905825), wk = 0.0036900 k( 177) = ( 0.2980333 0.0000000 -0.2980333), wk = 0.0036900 k( 178) = ( 0.3054841 0.0000000 -0.3054841), wk = 0.0036900 k( 179) = ( 0.3129350 0.0000000 -0.3129350), wk = 0.0036900 k( 180) = ( 0.3203858 0.0000000 -0.3203858), wk = 0.0036900 k( 181) = ( 0.3278366 0.0000000 -0.3278366), wk = 0.0036900 k( 182) = ( 0.3352875 0.0000000 -0.3352875), wk = 0.0036900 k( 183) = ( 0.3427383 0.0000000 -0.3427383), wk = 0.0036900 k( 184) = ( 0.3501891 0.0000000 -0.3501891), wk = 0.0036900 k( 185) = ( 0.6498109 0.3501891 -0.0000000), wk = 0.0036900 k( 186) = ( 0.6423203 0.3576797 -0.0000000), wk = 0.0036900 k( 187) = ( 0.6348298 0.3651702 -0.0000000), wk = 0.0036900 k( 188) = ( 0.6273392 0.3726608 -0.0000000), wk = 0.0036900 k( 189) = ( 0.6198487 0.3801513 -0.0000000), wk = 0.0036900 k( 190) = ( 0.6123582 0.3876419 0.0000000), wk = 0.0036900 k( 191) = ( 0.6048676 0.3951324 -0.0000000), wk = 0.0036900 k( 192) = ( 0.5973771 0.4026229 -0.0000000), wk = 0.0036900 k( 193) = ( 0.5898865 0.4101135 0.0000000), wk = 0.0036900 k( 194) = ( 0.5823960 0.4176040 -0.0000000), wk = 0.0036900 k( 195) = ( 0.5749054 0.4250946 0.0000000), wk = 0.0036900 k( 196) = ( 0.5674149 0.4325851 -0.0000000), wk = 0.0036900 k( 197) = ( 0.5599243 0.4400756 -0.0000000), wk = 0.0036900 k( 198) = ( 0.5524338 0.4475662 0.0000000), wk = 0.0036900 k( 199) = ( 0.5449433 0.4550567 -0.0000000), wk = 0.0036900 k( 200) = ( 0.5374527 0.4625473 0.0000000), wk = 0.0036900 k( 201) = ( 0.5299622 0.4700378 0.0000000), wk = 0.0036900 k( 202) = ( 0.5224716 0.4775284 -0.0000000), wk = 0.0036900 k( 203) = ( 0.5149811 0.4850189 -0.0000000), wk = 0.0036900 k( 204) = ( 0.5074905 0.4925095 -0.0000000), wk = 0.0036900 k( 205) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0036900 k( 206) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0036900 k( 207) = ( 0.5149811 0.5149811 0.0200378), wk = 0.0036900 k( 208) = ( 0.5299622 0.5299622 0.0400756), wk = 0.0036900 k( 209) = ( 0.5449433 0.5449433 0.0601135), wk = 0.0036900 k( 210) = ( 0.5599243 0.5599243 0.0801513), wk = 0.0036900 k( 211) = ( 0.5749054 0.5749054 0.1001891), wk = 0.0036900 k( 212) = ( 0.5898865 0.5898865 0.1202270), wk = 0.0036900 k( 213) = ( 0.6048676 0.6048676 0.1402648), wk = 0.0036900 k( 214) = ( 0.6198487 0.6198487 0.1603026), wk = 0.0036900 k( 215) = ( 0.6348298 0.6348298 0.1803405), wk = 0.0036900 k( 216) = ( 0.6498109 0.6498109 0.2003783), wk = 0.0036900 k( 217) = ( 0.6498109 0.6498109 0.2003783), wk = 0.0036900 k( 218) = ( 0.6455306 0.6455306 0.2089389), wk = 0.0036900 k( 219) = ( 0.6412502 0.6412502 0.2174995), wk = 0.0036900 k( 220) = ( 0.6369699 0.6369699 0.2260601), wk = 0.0036900 k( 221) = ( 0.6326896 0.6326896 0.2346208), wk = 0.0036900 k( 222) = ( 0.6284093 0.6284093 0.2431814), wk = 0.0036900 k( 223) = ( 0.6241290 0.6241290 0.2517420), wk = 0.0036900 k( 224) = ( 0.6198487 0.6198487 0.2603026), wk = 0.0036900 k( 225) = ( 0.6155684 0.6155684 0.2688632), wk = 0.0036900 k( 226) = ( 0.6112881 0.6112881 0.2774239), wk = 0.0036900 k( 227) = ( 0.6070078 0.6070078 0.2859845), wk = 0.0036900 k( 228) = ( 0.6027275 0.6027275 0.2945451), wk = 0.0036900 k( 229) = ( 0.5984471 0.5984471 0.3031057), wk = 0.0036900 k( 230) = ( 0.5941668 0.5941668 0.3116663), wk = 0.0036900 k( 231) = ( 0.5898865 0.5898865 0.3202270), wk = 0.0036900 k( 232) = ( 0.5856062 0.5856062 0.3287876), wk = 0.0036900 k( 233) = ( 0.5813259 0.5813259 0.3373482), wk = 0.0036900 k( 234) = ( 0.5770456 0.5770456 0.3459088), wk = 0.0036900 k( 235) = ( 0.5727653 0.5727653 0.3544695), wk = 0.0036900 k( 236) = ( 0.5684850 0.5684850 0.3630301), wk = 0.0036900 k( 237) = ( 0.5642047 0.5642047 0.3715907), wk = 0.0036900 k( 238) = ( 0.5599243 0.5599243 0.3801513), wk = 0.0036900 k( 239) = ( 0.5556440 0.5556440 0.3887119), wk = 0.0036900 k( 240) = ( 0.5513637 0.5513637 0.3972726), wk = 0.0036900 k( 241) = ( 0.5470834 0.5470834 0.4058332), wk = 0.0036900 k( 242) = ( 0.5428031 0.5428031 0.4143938), wk = 0.0036900 k( 243) = ( 0.5385228 0.5385228 0.4229544), wk = 0.0036900 k( 244) = ( 0.5342425 0.5342425 0.4315150), wk = 0.0036900 k( 245) = ( 0.5299622 0.5299622 0.4400756), wk = 0.0036900 k( 246) = ( 0.5256819 0.5256819 0.4486363), wk = 0.0036900 k( 247) = ( 0.5214015 0.5214015 0.4571969), wk = 0.0036900 k( 248) = ( 0.5171212 0.5171212 0.4657575), wk = 0.0036900 k( 249) = ( 0.5128409 0.5128409 0.4743181), wk = 0.0036900 k( 250) = ( 0.5085606 0.5085606 0.4828788), wk = 0.0036900 k( 251) = ( 0.5042803 0.5042803 0.4914394), wk = 0.0036900 k( 252) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036900 k( 253) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0036900 k( 254) = ( 0.5166456 0.0194549 0.0194549), wk = 0.0036900 k( 255) = ( 0.5332913 0.0389099 0.0389099), wk = 0.0036900 k( 256) = ( 0.5499369 0.0583649 0.0583649), wk = 0.0036900 k( 257) = ( 0.5665826 0.0778198 0.0778198), wk = 0.0036900 k( 258) = ( 0.5832283 0.0972748 0.0972748), wk = 0.0036900 k( 259) = ( 0.5998739 0.1167297 0.1167297), wk = 0.0036900 k( 260) = ( 0.6165196 0.1361847 0.1361847), wk = 0.0036900 k( 261) = ( 0.6331652 0.1556396 0.1556396), wk = 0.0036900 k( 262) = ( 0.6498109 0.1750946 0.1750946), wk = 0.0036900 k( 263) = ( 0.6664565 0.1945495 0.1945495), wk = 0.0036900 k( 264) = ( 0.6831022 0.2140045 0.2140045), wk = 0.0036900 k( 265) = ( 0.6997478 0.2334594 0.2334594), wk = 0.0036900 k( 266) = ( 0.7163935 0.2529144 0.2529144), wk = 0.0036900 k( 267) = ( 0.7330391 0.2723693 0.2723693), wk = 0.0036900 k( 268) = ( 0.7496848 0.2918243 0.2918243), wk = 0.0036900 k( 269) = ( 0.7663304 0.3112792 0.3112792), wk = 0.0036900 k( 270) = ( 0.7829761 0.3307342 0.3307342), wk = 0.0036900 k( 271) = ( 0.7996217 0.3501891 0.3501891), wk = 0.0036900 Dense grid: 115539 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 830, 32) NL pseudopotentials 0.63 Mb ( 415, 100) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.02 Mb ( 3209) G-vector shells 0.02 Mb ( 2618) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.62 Mb ( 830, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.10 Mb ( 100, 2, 32) The potential is recalculated from file : ./Li4ZrGe2.save/charge-density.dat Starting wfc are 74 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.5 secs Computing kpt #: 2 total cpu time spent up to now is 3.7 secs Computing kpt #: 3 total cpu time spent up to now is 4.8 secs Computing kpt #: 4 total cpu time spent up to now is 6.1 secs Computing kpt #: 5 total cpu time spent up to now is 7.4 secs Computing kpt #: 6 total cpu time spent up to now is 8.7 secs Computing kpt #: 7 total cpu time spent up to now is 10.0 secs Computing kpt #: 8 total cpu time spent up to now is 11.1 secs Computing kpt #: 9 total cpu time spent up to now is 12.2 secs Computing kpt #: 10 total cpu time spent up to now is 13.6 secs Computing kpt #: 11 total cpu time spent up to now is 14.9 secs Computing kpt #: 12 total cpu time spent up to now is 16.0 secs Computing kpt #: 13 total cpu time spent up to now is 17.1 secs Computing kpt #: 14 total cpu time spent up to now is 18.2 secs Computing kpt #: 15 total cpu time spent up to now is 19.2 secs Computing kpt #: 16 total cpu time spent up to now is 20.3 secs Computing kpt #: 17 total cpu time spent up to now is 21.4 secs Computing kpt #: 18 total cpu time spent up to now is 22.5 secs Computing kpt #: 19 total cpu time spent up to now is 23.6 secs Computing kpt #: 20 total cpu time spent up to now is 24.9 secs Computing kpt #: 21 total cpu time spent up to now is 26.2 secs Computing kpt #: 22 total cpu time spent up to now is 27.3 secs Computing kpt #: 23 total cpu time spent up to now is 28.7 secs Computing kpt #: 24 total cpu time spent up to now is 30.1 secs Computing kpt #: 25 total cpu time spent up to now is 31.5 secs Computing kpt #: 26 total cpu time spent up to now is 33.2 secs Computing kpt #: 27 total cpu time spent up to now is 34.9 secs Computing kpt #: 28 total cpu time spent up to now is 36.5 secs Computing kpt #: 29 total cpu time spent up to now is 38.0 secs Computing kpt #: 30 total cpu time spent up to now is 39.3 secs Computing kpt #: 31 total cpu time spent up to now is 40.4 secs Computing kpt #: 32 total cpu time spent up to now is 41.5 secs Computing kpt #: 33 total cpu time spent up to now is 42.6 secs Computing kpt #: 34 total cpu time spent up to now is 43.7 secs Computing kpt #: 35 total cpu time spent up to now is 44.7 secs Computing kpt #: 36 total cpu time spent up to now is 45.8 secs Computing kpt #: 37 total cpu time spent up to now is 46.9 secs Computing kpt #: 38 total cpu time spent up to now is 48.0 secs Computing kpt #: 39 total cpu time spent up to now is 49.1 secs Computing kpt #: 40 total cpu time spent up to now is 50.1 secs Computing kpt #: 41 total cpu time spent up to now is 51.2 secs Computing kpt #: 42 total cpu time spent up to now is 52.3 secs Computing kpt #: 43 total cpu time spent up to now is 53.4 secs Computing kpt #: 44 total cpu time spent up to now is 54.5 secs Computing kpt #: 45 total cpu time spent up to now is 55.6 secs Computing kpt #: 46 total cpu time spent up to now is 56.7 secs Computing kpt #: 47 total cpu time spent up to now is 57.7 secs Computing kpt #: 48 total cpu time spent up to now is 58.8 secs Computing kpt #: 49 total cpu time spent up to now is 59.9 secs Computing kpt #: 50 total cpu time spent up to now is 61.0 secs Computing kpt #: 51 total cpu time spent up to now is 62.1 secs Computing kpt #: 52 total cpu time spent up to now is 63.2 secs Computing kpt #: 53 total cpu time spent up to now is 64.2 secs Computing kpt #: 54 total cpu time spent up to now is 65.4 secs Computing kpt #: 55 total cpu time spent up to now is 66.4 secs Computing kpt #: 56 total cpu time spent up to now is 67.5 secs Computing kpt #: 57 total cpu time spent up to now is 68.6 secs Computing kpt #: 58 total cpu time spent up to now is 69.7 secs Computing kpt #: 59 total cpu time spent up to now is 70.8 secs Computing kpt #: 60 total cpu time spent up to now is 71.9 secs Computing kpt #: 61 total cpu time spent up to now is 73.0 secs Computing kpt #: 62 total cpu time spent up to now is 74.0 secs Computing kpt #: 63 total cpu time spent up to now is 75.1 secs Computing kpt #: 64 total cpu time spent up to now is 76.2 secs Computing kpt #: 65 total cpu time spent up to now is 77.3 secs Computing kpt #: 66 total cpu time spent up to now is 78.4 secs Computing kpt #: 67 total cpu time spent up to now is 79.5 secs Computing kpt #: 68 total cpu time spent up to now is 80.6 secs Computing kpt #: 69 total cpu time spent up to now is 81.7 secs Computing kpt #: 70 total cpu time spent up to now is 82.7 secs Computing kpt #: 71 total cpu time spent up to now is 83.8 secs Computing kpt #: 72 total cpu time spent up to now is 85.0 secs Computing kpt #: 73 total cpu time spent up to now is 86.1 secs Computing kpt #: 74 total cpu time spent up to now is 87.4 secs Computing kpt #: 75 total cpu time spent up to now is 88.7 secs Computing kpt #: 76 total cpu time spent up to now is 90.1 secs Computing kpt #: 77 total cpu time spent up to now is 91.5 secs Computing kpt #: 78 total cpu time spent up to now is 92.9 secs Computing kpt #: 79 total cpu time spent up to now is 94.2 secs Computing kpt #: 80 total cpu time spent up to now is 95.6 secs Computing kpt #: 81 total cpu time spent up to now is 97.0 secs Computing kpt #: 82 total cpu time spent up to now is 98.3 secs Computing kpt #: 83 total cpu time spent up to now is 99.6 secs Computing kpt #: 84 total cpu time spent up to now is 100.8 secs Computing kpt #: 85 total cpu time spent up to now is 101.9 secs Computing kpt #: 86 total cpu time spent up to now is 103.0 secs Computing kpt #: 87 total cpu time spent up to now is 104.1 secs Computing kpt #: 88 total cpu time spent up to now is 105.2 secs Computing kpt #: 89 total cpu time spent up to now is 106.3 secs Computing kpt #: 90 total cpu time spent up to now is 107.3 secs Computing kpt #: 91 total cpu time spent up to now is 108.4 secs Computing kpt #: 92 total cpu time spent up to now is 109.5 secs Computing kpt #: 93 total cpu time spent up to now is 110.6 secs Computing kpt #: 94 total cpu time spent up to now is 111.7 secs Computing kpt #: 95 total cpu time spent up to now is 112.9 secs Computing kpt #: 96 total cpu time spent up to now is 114.0 secs Computing kpt #: 97 total cpu time spent up to now is 115.1 secs Computing kpt #: 98 total cpu time spent up to now is 116.2 secs Computing kpt #: 99 total cpu time spent up to now is 117.5 secs Computing kpt #: 100 total cpu time spent up to now is 118.8 secs Computing kpt #: 101 total cpu time spent up to now is 120.1 secs Computing kpt #: 102 total cpu time spent up to now is 121.5 secs Computing kpt #: 103 total cpu time spent up to now is 122.9 secs Computing kpt #: 104 total cpu time spent up to now is 124.3 secs Computing kpt #: 105 total cpu time spent up to now is 125.8 secs Computing kpt #: 106 total cpu time spent up to now is 127.4 secs Computing kpt #: 107 total cpu time spent up to now is 129.1 secs Computing kpt #: 108 total cpu time spent up to now is 130.8 secs Computing kpt #: 109 total cpu time spent up to now is 132.5 secs Computing kpt #: 110 total cpu time spent up to now is 134.2 secs Computing kpt #: 111 total cpu time spent up to now is 135.9 secs Computing kpt #: 112 total cpu time spent up to now is 137.6 secs Computing kpt #: 113 total cpu time spent up to now is 139.1 secs Computing kpt #: 114 total cpu time spent up to now is 140.7 secs Computing kpt #: 115 total cpu time spent up to now is 142.1 secs Computing kpt #: 116 total cpu time spent up to now is 143.4 secs Computing kpt #: 117 total cpu time spent up to now is 144.7 secs Computing kpt #: 118 total cpu time spent up to now is 146.0 secs Computing kpt #: 119 total cpu time spent up to now is 147.3 secs Computing kpt #: 120 total cpu time spent up to now is 148.4 secs Computing kpt #: 121 total cpu time spent up to now is 149.5 secs Computing kpt #: 122 total cpu time spent up to now is 150.8 secs Computing kpt #: 123 total cpu time spent up to now is 152.0 secs Computing kpt #: 124 total cpu time spent up to now is 153.2 secs Computing kpt #: 125 total cpu time spent up to now is 154.4 secs Computing kpt #: 126 total cpu time spent up to now is 155.6 secs Computing kpt #: 127 total cpu time spent up to now is 156.7 secs Computing kpt #: 128 total cpu time spent up to now is 157.8 secs Computing kpt #: 129 total cpu time spent up to now is 159.0 secs Computing kpt #: 130 total cpu time spent up to now is 160.1 secs Computing kpt #: 131 total cpu time spent up to now is 161.2 secs Computing kpt #: 132 total cpu time spent up to now is 162.3 secs Computing kpt #: 133 total cpu time spent up to now is 163.4 secs Computing kpt #: 134 total cpu time spent up to now is 164.6 secs Computing kpt #: 135 total cpu time spent up to now is 165.7 secs Computing kpt #: 136 total cpu time spent up to now is 166.8 secs Computing kpt #: 137 total cpu time spent up to now is 167.9 secs Computing kpt #: 138 total cpu time spent up to now is 169.0 secs Computing kpt #: 139 total cpu time spent up to now is 170.1 secs Computing kpt #: 140 total cpu time spent up to now is 171.2 secs Computing kpt #: 141 total cpu time spent up to now is 172.4 secs Computing kpt #: 142 total cpu time spent up to now is 173.5 secs Computing kpt #: 143 total cpu time spent up to now is 174.9 secs Computing kpt #: 144 total cpu time spent up to now is 176.3 secs Computing kpt #: 145 total cpu time spent up to now is 177.4 secs Computing kpt #: 146 total cpu time spent up to now is 178.5 secs Computing kpt #: 147 total cpu time spent up to now is 179.9 secs Computing kpt #: 148 total cpu time spent up to now is 181.3 secs Computing kpt #: 149 total cpu time spent up to now is 182.7 secs Computing kpt #: 150 total cpu time spent up to now is 184.0 secs Computing kpt #: 151 total cpu time spent up to now is 185.4 secs Computing kpt #: 152 total cpu time spent up to now is 186.7 secs Computing kpt #: 153 total cpu time spent up to now is 188.2 secs Computing kpt #: 154 total cpu time spent up to now is 189.6 secs Computing kpt #: 155 total cpu time spent up to now is 191.1 secs Computing kpt #: 156 total cpu time spent up to now is 193.2 secs Computing kpt #: 157 total cpu time spent up to now is 194.9 secs Computing kpt #: 158 total cpu time spent up to now is 196.4 secs Computing kpt #: 159 total cpu time spent up to now is 197.9 secs Computing kpt #: 160 total cpu time spent up to now is 199.3 secs Computing kpt #: 161 total cpu time spent up to now is 200.7 secs Computing kpt #: 162 total cpu time spent up to now is 202.0 secs Computing kpt #: 163 total cpu time spent up to now is 203.3 secs Computing kpt #: 164 total cpu time spent up to now is 204.5 secs Computing kpt #: 165 total cpu time spent up to now is 205.6 secs Computing kpt #: 166 total cpu time spent up to now is 206.8 secs Computing kpt #: 167 total cpu time spent up to now is 207.9 secs Computing kpt #: 168 total cpu time spent up to now is 209.0 secs Computing kpt #: 169 total cpu time spent up to now is 210.1 secs Computing kpt #: 170 total cpu time spent up to now is 211.2 secs Computing kpt #: 171 total cpu time spent up to now is 212.2 secs Computing kpt #: 172 total cpu time spent up to now is 213.3 secs Computing kpt #: 173 total cpu time spent up to now is 214.4 secs Computing kpt #: 174 total cpu time spent up to now is 215.5 secs Computing kpt #: 175 total cpu time spent up to now is 216.6 secs Computing kpt #: 176 total cpu time spent up to now is 217.7 secs Computing kpt #: 177 total cpu time spent up to now is 218.8 secs Computing kpt #: 178 total cpu time spent up to now is 219.9 secs Computing kpt #: 179 total cpu time spent up to now is 221.0 secs Computing kpt #: 180 total cpu time spent up to now is 222.1 secs Computing kpt #: 181 total cpu time spent up to now is 223.2 secs Computing kpt #: 182 total cpu time spent up to now is 224.3 secs Computing kpt #: 183 total cpu time spent up to now is 225.4 secs Computing kpt #: 184 total cpu time spent up to now is 226.4 secs Computing kpt #: 185 total cpu time spent up to now is 227.5 secs Computing kpt #: 186 total cpu time spent up to now is 228.6 secs Computing kpt #: 187 total cpu time spent up to now is 229.7 secs Computing kpt #: 188 total cpu time spent up to now is 230.8 secs Computing kpt #: 189 total cpu time spent up to now is 231.8 secs Computing kpt #: 190 total cpu time spent up to now is 232.9 secs Computing kpt #: 191 total cpu time spent up to now is 234.0 secs Computing kpt #: 192 total cpu time spent up to now is 235.1 secs Computing kpt #: 193 total cpu time spent up to now is 236.2 secs Computing kpt #: 194 total cpu time spent up to now is 237.2 secs Computing kpt #: 195 total cpu time spent up to now is 238.3 secs Computing kpt #: 196 total cpu time spent up to now is 239.3 secs Computing kpt #: 197 total cpu time spent up to now is 240.4 secs Computing kpt #: 198 total cpu time spent up to now is 241.5 secs Computing kpt #: 199 total cpu time spent up to now is 242.5 secs Computing kpt #: 200 total cpu time spent up to now is 243.6 secs Computing kpt #: 201 total cpu time spent up to now is 244.6 secs Computing kpt #: 202 total cpu time spent up to now is 245.6 secs Computing kpt #: 203 total cpu time spent up to now is 246.7 secs Computing kpt #: 204 total cpu time spent up to now is 247.7 secs Computing kpt #: 205 total cpu time spent up to now is 248.7 secs Computing kpt #: 206 total cpu time spent up to now is 249.7 secs Computing kpt #: 207 total cpu time spent up to now is 250.7 secs Computing kpt #: 208 total cpu time spent up to now is 251.7 secs Computing kpt #: 209 total cpu time spent up to now is 252.8 secs Computing kpt #: 210 total cpu time spent up to now is 253.8 secs Computing kpt #: 211 total cpu time spent up to now is 254.9 secs Computing kpt #: 212 total cpu time spent up to now is 255.9 secs Computing kpt #: 213 total cpu time spent up to now is 257.0 secs Computing kpt #: 214 total cpu time spent up to now is 258.1 secs Computing kpt #: 215 total cpu time spent up to now is 259.1 secs Computing kpt #: 216 total cpu time spent up to now is 260.2 secs Computing kpt #: 217 total cpu time spent up to now is 261.3 secs Computing kpt #: 218 total cpu time spent up to now is 262.4 secs Computing kpt #: 219 total cpu time spent up to now is 263.5 secs Computing kpt #: 220 total cpu time spent up to now is 264.5 secs Computing kpt #: 221 total cpu time spent up to now is 265.6 secs Computing kpt #: 222 total cpu time spent up to now is 266.7 secs Computing kpt #: 223 total cpu time spent up to now is 267.7 secs Computing kpt #: 224 total cpu time spent up to now is 268.8 secs Computing kpt #: 225 total cpu time spent up to now is 269.9 secs Computing kpt #: 226 total cpu time spent up to now is 271.0 secs Computing kpt #: 227 total cpu time spent up to now is 272.0 secs Computing kpt #: 228 total cpu time spent up to now is 273.1 secs Computing kpt #: 229 total cpu time spent up to now is 274.2 secs Computing kpt #: 230 total cpu time spent up to now is 278.4 secs Computing kpt #: 231 total cpu time spent up to now is 279.5 secs Computing kpt #: 232 total cpu time spent up to now is 280.6 secs Computing kpt #: 233 total cpu time spent up to now is 281.7 secs Computing kpt #: 234 total cpu time spent up to now is 282.9 secs Computing kpt #: 235 total cpu time spent up to now is 284.0 secs Computing kpt #: 236 total cpu time spent up to now is 285.1 secs Computing kpt #: 237 total cpu time spent up to now is 286.2 secs Computing kpt #: 238 total cpu time spent up to now is 287.3 secs Computing kpt #: 239 total cpu time spent up to now is 288.4 secs Computing kpt #: 240 total cpu time spent up to now is 289.5 secs Computing kpt #: 241 total cpu time spent up to now is 290.7 secs Computing kpt #: 242 total cpu time spent up to now is 291.9 secs Computing kpt #: 243 total cpu time spent up to now is 293.3 secs Computing kpt #: 244 total cpu time spent up to now is 294.6 secs Computing kpt #: 245 total cpu time spent up to now is 295.9 secs Computing kpt #: 246 total cpu time spent up to now is 297.3 secs Computing kpt #: 247 total cpu time spent up to now is 298.8 secs Computing kpt #: 248 total cpu time spent up to now is 300.2 secs Computing kpt #: 249 total cpu time spent up to now is 301.7 secs Computing kpt #: 250 total cpu time spent up to now is 303.4 secs Computing kpt #: 251 total cpu time spent up to now is 305.0 secs Computing kpt #: 252 total cpu time spent up to now is 306.7 secs Computing kpt #: 253 total cpu time spent up to now is 307.8 secs Computing kpt #: 254 total cpu time spent up to now is 308.9 secs Computing kpt #: 255 total cpu time spent up to now is 310.0 secs Computing kpt #: 256 total cpu time spent up to now is 311.1 secs Computing kpt #: 257 total cpu time spent up to now is 312.2 secs Computing kpt #: 258 total cpu time spent up to now is 313.3 secs Computing kpt #: 259 total cpu time spent up to now is 314.4 secs Computing kpt #: 260 total cpu time spent up to now is 315.5 secs Computing kpt #: 261 total cpu time spent up to now is 316.5 secs Computing kpt #: 262 total cpu time spent up to now is 317.6 secs Computing kpt #: 263 total cpu time spent up to now is 318.7 secs Computing kpt #: 264 total cpu time spent up to now is 319.7 secs Computing kpt #: 265 total cpu time spent up to now is 320.8 secs Computing kpt #: 266 total cpu time spent up to now is 321.9 secs Computing kpt #: 267 total cpu time spent up to now is 323.0 secs Computing kpt #: 268 total cpu time spent up to now is 324.1 secs Computing kpt #: 269 total cpu time spent up to now is 325.1 secs Computing kpt #: 270 total cpu time spent up to now is 326.2 secs Computing kpt #: 271 total cpu time spent up to now is 327.3 secs ethr = 4.17E-08, avg # of iterations = 19.9 total cpu time spent up to now is 327.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 14497 PWs) bands (ev): -41.2895 -41.2895 -41.2761 -41.2761 -40.8281 -40.8281 -40.8235 -40.8235 -5.2972 -5.2972 -1.0681 -1.0681 1.8087 1.8087 2.8684 2.8684 2.9771 2.9771 3.2924 3.2924 3.5002 3.5002 4.4709 4.4709 4.5176 4.5176 5.1307 5.1307 5.2389 5.2389 6.9833 6.9833 k = 0.0128-0.0144-0.0091 ( 14493 PWs) bands (ev): -41.2895 -41.2895 -41.2761 -41.2761 -40.8281 -40.8281 -40.8235 -40.8235 -5.2962 -5.2962 -1.0698 -1.0698 1.8101 1.8101 2.8597 2.8597 2.9673 2.9673 3.2907 3.2907 3.5161 3.5161 4.4705 4.4705 4.5172 4.5172 5.1330 5.1330 5.2408 5.2408 6.9843 6.9843 k = 0.0256-0.0289-0.0183 ( 14500 PWs) bands (ev): -41.2894 -41.2894 -41.2761 -41.2761 -40.8281 -40.8281 -40.8235 -40.8235 -5.2930 -5.2930 -1.0751 -1.0751 1.8144 1.8144 2.8320 2.8320 2.9442 2.9442 3.2859 3.2859 3.5589 3.5589 4.4688 4.4688 4.5163 4.5163 5.1392 5.1392 5.2467 5.2467 6.9872 6.9872 k = 0.0385-0.0433-0.0274 ( 14499 PWs) bands (ev): -41.2894 -41.2894 -41.2761 -41.2761 -40.8280 -40.8280 -40.8235 -40.8235 -5.2878 -5.2878 -1.0838 -1.0838 1.8213 1.8213 2.7848 2.7848 2.9176 2.9176 3.2784 3.2784 3.6189 3.6189 4.4651 4.4651 4.5162 4.5162 5.1484 5.1484 5.2574 5.2574 6.9918 6.9918 k = 0.0513-0.0577-0.0365 ( 14497 PWs) bands (ev): -41.2894 -41.2894 -41.2761 -41.2761 -40.8280 -40.8280 -40.8235 -40.8235 -5.2805 -5.2805 -1.0961 -1.0961 1.8306 1.8306 2.7234 2.7234 2.8907 2.8907 3.2684 3.2684 3.6878 3.6878 4.4587 4.4587 4.5179 4.5179 5.1590 5.1590 5.2739 5.2739 6.9974 6.9974 k = 0.0641-0.0722-0.0457 ( 14500 PWs) bands (ev): -41.2894 -41.2894 -41.2761 -41.2761 -40.8280 -40.8280 -40.8235 -40.8235 -5.2712 -5.2712 -1.1118 -1.1118 1.8422 1.8422 2.6548 2.6548 2.8623 2.8623 3.2558 3.2558 3.7604 3.7604 4.4494 4.4494 4.5221 4.5221 5.1693 5.1693 5.2971 5.2971 7.0036 7.0036 k = 0.0769-0.0866-0.0548 ( 14491 PWs) bands (ev): -41.2894 -41.2894 -41.2761 -41.2761 -40.8280 -40.8280 -40.8235 -40.8235 -5.2597 -5.2597 -1.1312 -1.1312 1.8555 1.8555 2.5839 2.5839 2.8314 2.8314 3.2406 3.2406 3.8327 3.8327 4.4382 4.4382 4.5288 4.5288 5.1785 5.1785 5.3270 5.3270 7.0098 7.0098 k = 0.0897-0.1010-0.0640 ( 14497 PWs) bands (ev): -41.2894 -41.2894 -41.2761 -41.2761 -40.8280 -40.8280 -40.8236 -40.8236 -5.2463 -5.2463 -1.1540 -1.1540 1.8697 1.8697 2.5142 2.5142 2.7979 2.7979 3.2229 3.2229 3.9021 3.9021 4.4263 4.4263 4.5376 4.5376 5.1862 5.1862 5.3630 5.3630 7.0156 7.0156 k = 0.1026-0.1155-0.0731 ( 14491 PWs) bands (ev): -41.2894 -41.2894 -41.2761 -41.2761 -40.8280 -40.8280 -40.8236 -40.8236 -5.2308 -5.2308 -1.1805 -1.1805 1.8837 1.8837 2.4485 2.4485 2.7617 2.7617 3.2026 3.2026 3.9659 3.9659 4.4156 4.4156 4.5483 4.5483 5.1925 5.1925 5.4041 5.4041 7.0209 7.0209 k = 0.1154-0.1299-0.0822 ( 14482 PWs) bands (ev): -41.2894 -41.2894 -41.2761 -41.2761 -40.8279 -40.8279 -40.8236 -40.8236 -5.2133 -5.2133 -1.2104 -1.2104 1.8957 1.8957 2.3896 2.3896 2.7234 2.7234 3.1800 3.1800 4.0213 4.0213 4.4081 4.4081 4.5609 4.5609 5.1977 5.1977 5.4490 5.4490 7.0256 7.0256 k = 0.1282-0.1443-0.0914 ( 14469 PWs) bands (ev): -41.2894 -41.2894 -41.2761 -41.2761 -40.8279 -40.8279 -40.8236 -40.8236 -5.1938 -5.1938 -1.2439 -1.2439 1.9033 1.9033 2.3407 2.3407 2.6834 2.6834 3.1550 3.1550 4.0654 4.0654 4.4064 4.4064 4.5750 4.5750 5.2017 5.2017 5.4968 5.4968 7.0296 7.0296 k = 0.1410-0.1588-0.1005 ( 14468 PWs) bands (ev): -41.2894 -41.2894 -41.2761 -41.2761 -40.8278 -40.8278 -40.8237 -40.8237 -5.1723 -5.1723 -1.2809 -1.2809 1.9035 1.9035 2.3052 2.3052 2.6420 2.6420 3.1279 3.1279 4.0957 4.0957 4.4129 4.4129 4.5907 4.5907 5.2047 5.2047 5.5465 5.5465 7.0329 7.0329 k = 0.1538-0.1732-0.1096 ( 14467 PWs) bands (ev): -41.2893 -41.2893 -41.2761 -41.2761 -40.8278 -40.8278 -40.8237 -40.8237 -5.1490 -5.1490 -1.3213 -1.3213 1.8935 1.8935 2.2860 2.2860 2.5996 2.5996 3.0989 3.0989 4.1115 4.1115 4.4280 4.4280 4.6079 4.6079 5.2066 5.2066 5.5971 5.5971 7.0352 7.0352 k = 0.1667-0.1876-0.1188 ( 14457 PWs) bands (ev): -41.2893 -41.2893 -41.2761 -41.2761 -40.8278 -40.8278 -40.8238 -40.8238 -5.1237 -5.1237 -1.3650 -1.3650 1.8731 1.8731 2.2835 2.2835 2.5569 2.5569 3.0682 3.0682 4.1148 4.1148 4.4499 4.4499 4.6264 4.6264 5.2073 5.2073 5.6481 5.6481 7.0364 7.0364 k = 0.1795-0.2021-0.1279 ( 14467 PWs) bands (ev): -41.2893 -41.2893 -41.2761 -41.2761 -40.8277 -40.8277 -40.8238 -40.8238 -5.0966 -5.0966 -1.4120 -1.4120 1.8447 1.8447 2.2951 2.2951 2.5141 2.5141 3.0362 3.0362 4.1090 4.1090 4.4752 4.4752 4.6462 4.6462 5.2068 5.2068 5.6986 5.6986 7.0362 7.0362 k = 0.1923-0.2165-0.1371 ( 14465 PWs) bands (ev): -41.2893 -41.2893 -41.2761 -41.2761 -40.8277 -40.8277 -40.8239 -40.8239 -5.0677 -5.0677 -1.4621 -1.4621 1.8117 1.8117 2.3168 2.3168 2.4719 2.4719 3.0033 3.0033 4.0976 4.0976 4.5011 4.5011 4.6672 4.6672 5.2050 5.2050 5.7481 5.7481 7.0344 7.0344 k = 0.2051-0.2309-0.1462 ( 14469 PWs) bands (ev): -41.2893 -41.2893 -41.2761 -41.2761 -40.8276 -40.8276 -40.8239 -40.8239 -5.0371 -5.0371 -1.5152 -1.5152 1.7772 1.7772 2.3437 2.3437 2.4319 2.4319 2.9704 2.9704 4.0827 4.0827 4.5253 4.5253 4.6893 4.6893 5.2018 5.2018 5.7961 5.7961 7.0306 7.0306 k = 0.2179-0.2454-0.1553 ( 14469 PWs) bands (ev): -41.2893 -41.2893 -41.2761 -41.2761 -40.8276 -40.8276 -40.8240 -40.8240 -5.0048 -5.0048 -1.5709 -1.5709 1.7432 1.7432 2.3608 2.3608 2.4062 2.4062 2.9385 2.9385 4.0663 4.0663 4.5469 4.5469 4.7125 4.7125 5.1972 5.1972 5.8421 5.8421 7.0246 7.0246 k = 0.2308-0.2598-0.1645 ( 14469 PWs) bands (ev): -41.2892 -41.2892 -41.2761 -41.2761 -40.8275 -40.8275 -40.8240 -40.8240 -4.9709 -4.9709 -1.6292 -1.6292 1.7112 1.7112 2.3357 2.3357 2.4246 2.4246 2.9090 2.9090 4.0491 4.0491 4.5652 4.5652 4.7366 4.7366 5.1913 5.1913 5.8859 5.8859 7.0164 7.0164 k = 0.2436-0.2742-0.1736 ( 14457 PWs) bands (ev): -41.2892 -41.2892 -41.2761 -41.2761 -40.8275 -40.8275 -40.8241 -40.8241 -4.9355 -4.9355 -1.6897 -1.6897 1.6820 1.6820 2.2981 2.2981 2.4542 2.4542 2.8847 2.8847 4.0322 4.0322 4.5802 4.5802 4.7616 4.7616 5.1840 5.1840 5.9271 5.9271 7.0059 7.0059 k = 0.2564-0.2887-0.1827 ( 14459 PWs) bands (ev): -41.2892 -41.2892 -41.2761 -41.2761 -40.8274 -40.8274 -40.8242 -40.8242 -4.8986 -4.8986 -1.7521 -1.7521 1.6561 1.6561 2.2598 2.2598 2.4790 2.4790 2.8690 2.8690 4.0159 4.0159 4.5918 4.5918 4.7873 4.7873 5.1755 5.1755 5.9655 5.9655 6.9930 6.9930 k = 0.2692-0.3031-0.1919 ( 14459 PWs) bands (ev): -41.2892 -41.2892 -41.2761 -41.2761 -40.8274 -40.8274 -40.8242 -40.8242 -4.8605 -4.8605 -1.8162 -1.8162 1.6340 1.6340 2.2224 2.2224 2.4931 2.4931 2.8662 2.8662 4.0007 4.0007 4.6004 4.6004 4.8137 4.8137 5.1659 5.1659 6.0009 6.0009 6.9780 6.9780 k = 0.2821-0.3175-0.2010 ( 14451 PWs) bands (ev): -41.2892 -41.2892 -41.2761 -41.2761 -40.8273 -40.8273 -40.8243 -40.8243 -4.8211 -4.8211 -1.8816 -1.8816 1.6156 1.6156 2.1862 2.1862 2.4928 2.4928 2.8794 2.8794 3.9870 3.9870 4.6061 4.6061 4.8405 4.8405 5.1553 5.1553 6.0334 6.0334 6.9610 6.9610 k = 0.2949-0.3320-0.2102 ( 14459 PWs) bands (ev): -41.2891 -41.2891 -41.2762 -41.2762 -40.8272 -40.8272 -40.8244 -40.8244 -4.7807 -4.7807 -1.9479 -1.9479 1.6010 1.6010 2.1515 2.1515 2.4783 2.4783 2.9078 2.9078 3.9751 3.9751 4.6093 4.6093 4.8676 4.8676 5.1437 5.1437 6.0629 6.0629 6.9424 6.9424 k = 0.3077-0.3464-0.2193 ( 14453 PWs) bands (ev): -41.2891 -41.2891 -41.2762 -41.2762 -40.8272 -40.8272 -40.8244 -40.8244 -4.7395 -4.7395 -2.0147 -2.0147 1.5903 1.5903 2.1185 2.1185 2.4528 2.4528 2.9480 2.9480 3.9654 3.9654 4.6102 4.6102 4.8950 4.8950 5.1314 5.1314 6.0892 6.0892 6.9221 6.9221 k = 0.3205-0.3608-0.2284 ( 14458 PWs) bands (ev): -41.2891 -41.2891 -41.2762 -41.2762 -40.8271 -40.8271 -40.8245 -40.8245 -4.6976 -4.6976 -2.0816 -2.0816 1.5834 1.5834 2.0871 2.0871 2.4197 2.4197 2.9960 2.9960 3.9583 3.9583 4.6092 4.6092 4.9223 4.9223 5.1182 5.1182 6.1124 6.1124 6.8970 6.8970 k = 0.3333-0.3753-0.2376 ( 14440 PWs) bands (ev): -41.2891 -41.2891 -41.2762 -41.2762 -40.8270 -40.8270 -40.8245 -40.8245 -4.6552 -4.6552 -2.1483 -2.1483 1.5802 1.5802 2.0576 2.0576 2.3818 2.3818 3.0485 3.0485 3.9542 3.9542 4.6066 4.6066 4.9494 4.9494 5.1044 5.1044 6.1326 6.1326 6.8236 6.8236 k = 0.3462-0.3897-0.2467 ( 14442 PWs) bands (ev): -41.2891 -41.2891 -41.2762 -41.2762 -40.8270 -40.8270 -40.8246 -40.8246 -4.6127 -4.6127 -2.2141 -2.2141 1.5805 1.5805 2.0300 2.0300 2.3409 2.3409 3.1032 3.1032 3.9536 3.9536 4.6026 4.6026 4.9760 4.9760 5.0900 5.0900 6.1497 6.1497 6.7295 6.7295 k = 0.3590-0.4041-0.2558 ( 14432 PWs) bands (ev): -41.2890 -41.2890 -41.2762 -41.2762 -40.8269 -40.8269 -40.8247 -40.8247 -4.5704 -4.5704 -2.2786 -2.2786 1.5842 1.5842 2.0043 2.0043 2.2983 2.2983 3.1579 3.1579 3.9572 3.9572 4.5973 4.5973 5.0015 5.0015 5.0751 5.0751 6.1637 6.1637 6.6351 6.6351 k = 0.3718-0.4186-0.2650 ( 14429 PWs) bands (ev): -41.2890 -41.2890 -41.2762 -41.2762 -40.8268 -40.8268 -40.8247 -40.8247 -4.5286 -4.5286 -2.3412 -2.3412 1.5913 1.5913 1.9806 1.9806 2.2549 2.2549 3.2110 3.2110 3.9655 3.9655 4.5911 4.5911 5.0243 5.0243 5.0614 5.0614 6.1747 6.1747 6.5428 6.5428 k = 0.3846-0.4330-0.2741 ( 14436 PWs) bands (ev): -41.2890 -41.2890 -41.2762 -41.2762 -40.8268 -40.8268 -40.8248 -40.8248 -4.4878 -4.4878 -2.4014 -2.4014 1.6014 1.6014 1.9590 1.9590 2.2112 2.2112 3.2610 3.2610 3.9791 3.9791 4.5841 4.5841 5.0314 5.0314 5.0613 5.0613 6.1825 6.1825 6.4539 6.4539 k = 0.3974-0.4474-0.2832 ( 14443 PWs) bands (ev): -41.2890 -41.2890 -41.2762 -41.2762 -40.8267 -40.8267 -40.8249 -40.8249 -4.4484 -4.4484 -2.4584 -2.4584 1.6145 1.6145 1.9394 1.9394 2.1677 2.1677 3.3065 3.3065 3.9984 3.9984 4.5763 4.5763 5.0174 5.0174 5.0799 5.0799 6.1870 6.1870 6.3705 6.3705 k = 0.4103-0.4619-0.2924 ( 14432 PWs) bands (ev): -41.2890 -41.2890 -41.2762 -41.2762 -40.8267 -40.8267 -40.8249 -40.8249 -4.4112 -4.4112 -2.5117 -2.5117 1.6304 1.6304 1.9218 1.9218 2.1250 2.1250 3.3465 3.3465 4.0235 4.0235 4.5678 4.5678 4.9990 4.9990 5.1002 5.1002 6.1865 6.1865 6.2957 6.2957 k = 0.4231-0.4763-0.3015 ( 14429 PWs) bands (ev): -41.2890 -41.2890 -41.2762 -41.2762 -40.8266 -40.8266 -40.8250 -40.8250 -4.3766 -4.3766 -2.5602 -2.5602 1.6488 1.6488 1.9062 1.9062 2.0835 2.0835 3.3804 3.3804 4.0538 4.0538 4.5585 4.5585 4.9793 4.9793 5.1193 5.1193 6.1729 6.1729 6.2393 6.2393 k = 0.4359-0.4907-0.3107 ( 14422 PWs) bands (ev): -41.2890 -41.2890 -41.2762 -41.2762 -40.8266 -40.8266 -40.8250 -40.8250 -4.3456 -4.3456 -2.6034 -2.6034 1.6694 1.6694 1.8923 1.8923 2.0438 2.0438 3.4079 3.4079 4.0881 4.0881 4.5484 4.5484 4.9591 4.9591 5.1362 5.1362 6.1329 6.1329 6.2164 6.2164 k = 0.4487-0.5052-0.3198 ( 14420 PWs) bands (ev): -41.2890 -41.2890 -41.2762 -41.2762 -40.8265 -40.8265 -40.8251 -40.8251 -4.3187 -4.3187 -2.6403 -2.6403 1.6918 1.6918 1.8800 1.8800 2.0066 2.0066 3.4294 3.4294 4.1243 4.1243 4.5377 4.5377 4.9395 4.9395 5.1507 5.1507 6.0853 6.0853 6.2099 6.2099 k = 0.4615-0.5196-0.3289 ( 14423 PWs) bands (ev): -41.2890 -41.2890 -41.2762 -41.2762 -40.8265 -40.8265 -40.8251 -40.8251 -4.2968 -4.2968 -2.6700 -2.6700 1.7154 1.7154 1.8684 1.8684 1.9734 1.9734 3.4452 3.4452 4.1594 4.1594 4.5265 4.5265 4.9217 4.9217 5.1623 5.1623 6.0443 6.0443 6.2070 6.2070 k = 0.4744-0.5340-0.3381 ( 14420 PWs) bands (ev): -41.2890 -41.2890 -41.2762 -41.2762 -40.8265 -40.8265 -40.8251 -40.8251 -4.2805 -4.2805 -2.6919 -2.6919 1.7389 1.7389 1.8569 1.8569 1.9464 1.9464 3.4560 3.4560 4.1898 4.1898 4.5161 4.5161 4.9073 4.9073 5.1708 5.1708 6.0139 6.0139 6.2052 6.2052 k = 0.4872-0.5485-0.3472 ( 14408 PWs) bands (ev): -41.2890 -41.2890 -41.2762 -41.2762 -40.8264 -40.8264 -40.8252 -40.8252 -4.2705 -4.2705 -2.7053 -2.7053 1.7590 1.7590 1.8453 1.8453 1.9287 1.9287 3.4623 3.4623 4.2108 4.2108 4.5081 4.5081 4.8978 4.8978 5.1760 5.1760 5.9952 5.9952 6.2041 6.2041 k = 0.5000-0.5629-0.3563 ( 14410 PWs) bands (ev): -41.2890 -41.2890 -41.2762 -41.2762 -40.8264 -40.8264 -40.8252 -40.8252 -4.2671 -4.2671 -2.7098 -2.7098 1.7681 1.7681 1.8393 1.8393 1.9226 1.9226 3.4643 3.4643 4.2185 4.2185 4.5051 4.5051 4.8945 4.8945 5.1777 5.1777 5.9889 5.9889 6.2038 6.2038 k = 0.5000-0.5629-0.3563 ( 14410 PWs) bands (ev): -41.2890 -41.2890 -41.2762 -41.2762 -40.8264 -40.8264 -40.8252 -40.8252 -4.2671 -4.2671 -2.7098 -2.7098 1.7681 1.7681 1.8393 1.8393 1.9226 1.9226 3.4643 3.4643 4.2185 4.2185 4.5051 4.5051 4.8945 4.8945 5.1777 5.1777 5.9889 5.9889 6.2038 6.2038 k = 0.5000-0.5517-0.3740 ( 14418 PWs) bands (ev): -41.2890 -41.2890 -41.2762 -41.2762 -40.8264 -40.8264 -40.8252 -40.8252 -4.2660 -4.2660 -2.7110 -2.7110 1.7500 1.7500 1.8513 1.8513 1.9261 1.9261 3.4641 3.4641 4.2227 4.2227 4.5028 4.5028 4.8962 4.8962 5.1782 5.1782 5.9900 5.9900 6.2048 6.2048 k = 0.5000-0.5405-0.3916 ( 14418 PWs) bands (ev): -41.2890 -41.2890 -41.2762 -41.2762 -40.8264 -40.8264 -40.8252 -40.8252 -4.2627 -4.2627 -2.7144 -2.7144 1.7127 1.7127 1.8690 1.8690 1.9378 1.9378 3.4632 3.4632 4.2352 4.2352 4.4960 4.4960 4.9014 4.9014 5.1793 5.1793 5.9934 5.9934 6.2080 6.2080 k = 0.5000-0.5294-0.4093 ( 14426 PWs) bands (ev): -41.2890 -41.2890 -41.2762 -41.2762 -40.8264 -40.8264 -40.8252 -40.8252 -4.2573 -4.2573 -2.7201 -2.7201 1.6686 1.6686 1.8801 1.8801 1.9582 1.9582 3.4618 3.4618 4.2551 4.2551 4.4852 4.4852 4.9104 4.9104 5.1810 5.1810 5.9988 5.9988 6.2132 6.2132 k = 0.5000-0.5182-0.4270 ( 14426 PWs) bands (ev): -41.2890 -41.2890 -41.2762 -41.2762 -40.8264 -40.8264 -40.8252 -40.8252 -4.2496 -4.2496 -2.7281 -2.7281 1.6208 1.6208 1.8854 1.8854 1.9837 1.9837 3.4599 3.4599 4.2809 4.2809 4.4711 4.4711 4.9238 4.9238 5.1826 5.1826 6.0061 6.0061 6.2203 6.2203 k = 0.5000-0.5070-0.4446 ( 14414 PWs) bands (ev): -41.2889 -41.2889 -41.2762 -41.2762 -40.8264 -40.8264 -40.8252 -40.8252 -4.2398 -4.2398 -2.7385 -2.7385 1.5709 1.5709 1.8877 1.8877 2.0110 2.0110 3.4574 3.4574 4.3109 4.3109 4.4545 4.4545 4.9422 4.9422 5.1836 5.1836 6.0150 6.0150 6.2292 6.2292 k = 0.5000-0.4958-0.4623 ( 14412 PWs) bands (ev): -41.2889 -41.2889 -41.2762 -41.2762 -40.8264 -40.8264 -40.8252 -40.8252 -4.2279 -4.2279 -2.7512 -2.7512 1.5196 1.5196 1.8883 1.8883 2.0385 2.0385 3.4543 3.4543 4.3428 4.3428 4.4364 4.4364 4.9666 4.9666 5.1837 5.1837 6.0253 6.0253 6.2396 6.2396 k = 0.5000-0.4847-0.4799 ( 14424 PWs) bands (ev): -41.2889 -41.2889 -41.2762 -41.2762 -40.8264 -40.8264 -40.8252 -40.8252 -4.2137 -4.2137 -2.7663 -2.7663 1.4678 1.4678 1.8877 1.8877 2.0659 2.0659 3.4508 3.4508 4.3744 4.3744 4.4177 4.4177 4.9975 4.9975 5.1822 5.1822 6.0366 6.0366 6.2515 6.2515 k = 0.5000-0.4735-0.4976 ( 14438 PWs) bands (ev): -41.2889 -41.2889 -41.2762 -41.2762 -40.8264 -40.8264 -40.8253 -40.8253 -4.1975 -4.1975 -2.7838 -2.7838 1.4163 1.4163 1.8859 1.8859 2.0932 2.0932 3.4468 3.4468 4.3970 4.3970 4.4062 4.4062 5.0354 5.0354 5.1789 5.1789 6.0485 6.0485 6.2646 6.2646 k = 0.5000-0.4623-0.5152 ( 14444 PWs) bands (ev): -41.2889 -41.2889 -41.2762 -41.2762 -40.8263 -40.8263 -40.8253 -40.8253 -4.1791 -4.1791 -2.8038 -2.8038 1.3656 1.3656 1.8828 1.8828 2.1206 2.1206 3.4423 3.4423 4.3808 4.3808 4.4311 4.4311 5.0798 5.0798 5.1736 5.1736 6.0606 6.0606 6.2786 6.2786 k = 0.5000-0.4511-0.5329 ( 14442 PWs) bands (ev): -41.2889 -41.2889 -41.2762 -41.2762 -40.8263 -40.8263 -40.8253 -40.8253 -4.1587 -4.1587 -2.8262 -2.8262 1.3165 1.3165 1.8784 1.8784 2.1481 2.1481 3.4376 3.4376 4.3649 4.3649 4.4532 4.4532 5.1296 5.1296 5.1664 5.1664 6.0725 6.0725 6.2935 6.2935 k = 0.5000-0.4400-0.5505 ( 14446 PWs) bands (ev): -41.2889 -41.2889 -41.2762 -41.2762 -40.8263 -40.8263 -40.8253 -40.8253 -4.1361 -4.1361 -2.8512 -2.8512 1.2694 1.2694 1.8723 1.8723 2.1760 2.1760 3.4328 3.4328 4.3513 4.3513 4.4711 4.4711 5.1536 5.1536 5.1870 5.1870 6.0839 6.0839 6.3091 6.3091 k = 0.5000-0.4288-0.5682 ( 14452 PWs) bands (ev): -41.2889 -41.2889 -41.2762 -41.2762 -40.8263 -40.8263 -40.8254 -40.8254 -4.1116 -4.1116 -2.8787 -2.8787 1.2249 1.2249 1.8644 1.8644 2.2045 2.2045 3.4279 3.4279 4.3404 4.3404 4.4851 4.4851 5.1417 5.1417 5.2435 5.2435 6.0944 6.0944 6.3254 6.3254 k = 0.5000-0.4176-0.5858 ( 14450 PWs) bands (ev): -41.2889 -41.2889 -41.2762 -41.2762 -40.8262 -40.8262 -40.8254 -40.8254 -4.0850 -4.0850 -2.9086 -2.9086 1.1835 1.1835 1.8544 1.8544 2.2337 2.2337 3.4231 3.4231 4.3325 4.3325 4.4956 4.4956 5.1265 5.1265 5.3015 5.3015 6.1038 6.1038 6.3424 6.3424 k = 0.5000-0.4064-0.6035 ( 14446 PWs) bands (ev): -41.2889 -41.2889 -41.2762 -41.2762 -40.8262 -40.8262 -40.8254 -40.8254 -4.0564 -4.0564 -2.9411 -2.9411 1.1455 1.1455 1.8423 1.8423 2.2637 2.2637 3.4186 3.4186 4.3281 4.3281 4.5033 4.5033 5.1089 5.1089 5.3584 5.3584 6.1119 6.1119 6.3602 6.3602 k = 0.5000-0.3953-0.6211 ( 14450 PWs) bands (ev): -41.2889 -41.2889 -41.2762 -41.2762 -40.8262 -40.8262 -40.8255 -40.8255 -4.0259 -4.0259 -2.9759 -2.9759 1.1112 1.1112 1.8279 1.8279 2.2948 2.2948 3.4145 3.4145 4.3272 4.3272 4.5088 4.5088 5.0889 5.0889 5.4126 5.4126 6.1186 6.1186 6.3790 6.3790 k = 0.5000-0.3841-0.6388 ( 14440 PWs) bands (ev): -41.2889 -41.2889 -41.2762 -41.2762 -40.8261 -40.8261 -40.8255 -40.8255 -3.9934 -3.9934 -3.0132 -3.0132 1.0810 1.0810 1.8110 1.8110 2.3268 2.3268 3.4109 3.4109 4.3299 4.3299 4.5127 4.5127 5.0669 5.0669 5.4629 5.4629 6.1237 6.1237 6.3990 6.3990 k = 0.5000-0.3729-0.6564 ( 14440 PWs) bands (ev): -41.2889 -41.2889 -41.2762 -41.2762 -40.8261 -40.8261 -40.8255 -40.8255 -3.9592 -3.9592 -3.0527 -3.0527 1.0549 1.0549 1.7918 1.7918 2.3600 2.3600 3.4080 3.4080 4.3362 4.3362 4.5152 4.5152 5.0429 5.0429 5.5083 5.5083 6.1271 6.1271 6.4203 6.4203 k = 0.5000-0.3617-0.6741 ( 14434 PWs) bands (ev): -41.2889 -41.2889 -41.2762 -41.2762 -40.8260 -40.8260 -40.8256 -40.8256 -3.9231 -3.9231 -3.0945 -3.0945 1.0333 1.0333 1.7701 1.7701 2.3943 2.3943 3.4056 3.4056 4.3460 4.3460 4.5169 4.5169 5.0173 5.0173 5.5485 5.5485 6.1290 6.1290 6.4429 6.4429 k = 0.5000-0.3506-0.6917 ( 14436 PWs) bands (ev): -41.2889 -41.2889 -41.2762 -41.2762 -40.8260 -40.8260 -40.8256 -40.8256 -3.8852 -3.8852 -3.1384 -3.1384 1.0162 1.0162 1.7461 1.7461 2.4298 2.4298 3.4039 3.4039 4.3591 4.3591 4.5179 4.5179 4.9903 4.9903 5.5832 5.5832 6.1294 6.1294 6.4668 6.4668 k = 0.5000-0.3394-0.7094 ( 14428 PWs) bands (ev): -41.2888 -41.2888 -41.2763 -41.2763 -40.8259 -40.8259 -40.8257 -40.8257 -3.8456 -3.8456 -3.1842 -3.1842 1.0036 1.0036 1.7200 1.7200 2.4665 2.4665 3.4027 3.4027 4.3751 4.3751 4.5187 4.5187 4.9624 4.9624 5.6124 5.6124 6.1284 6.1284 6.4920 6.4920 k = 0.5000-0.3282-0.7270 ( 14422 PWs) bands (ev): -41.2888 -41.2888 -41.2763 -41.2763 -40.8259 -40.8259 -40.8257 -40.8257 -3.8044 -3.8044 -3.2318 -3.2318 0.9956 0.9956 1.6920 1.6920 2.5044 2.5044 3.4018 3.4018 4.3938 4.3938 4.5193 4.5193 4.9339 4.9339 5.6366 5.6366 6.1261 6.1261 6.5182 6.5182 k = 0.5000-0.3170-0.7447 ( 14422 PWs) bands (ev): -41.2888 -41.2888 -41.2763 -41.2763 -40.8258 -40.8258 -40.8258 -40.8258 -3.7617 -3.7617 -3.2812 -3.2812 0.9922 0.9922 1.6623 1.6623 2.5435 2.5435 3.4011 3.4011 4.4145 4.4145 4.5199 4.5199 4.9053 4.9053 5.6561 5.6561 6.1229 6.1229 6.5451 6.5451 k = 0.5000-0.3059-0.7624 ( 14418 PWs) bands (ev): -41.2888 -41.2888 -41.2763 -41.2763 -40.8258 -40.8258 -40.8258 -40.8258 -3.7174 -3.7174 -3.3320 -3.3320 0.9933 0.9933 1.6312 1.6312 2.5838 2.5838 3.4004 3.4004 4.4365 4.4365 4.5207 4.5207 4.8773 4.8773 5.6713 5.6713 6.1188 6.1188 6.5725 6.5725 k = 0.5000-0.2947-0.7800 ( 14408 PWs) bands (ev): -41.2888 -41.2888 -41.2763 -41.2763 -40.8259 -40.8259 -40.8257 -40.8257 -3.6717 -3.6717 -3.3842 -3.3842 0.9990 0.9990 1.5990 1.5990 2.6253 2.6253 3.3994 3.3994 4.4589 4.4589 4.5218 4.5218 4.8506 4.8506 5.6829 5.6829 6.1144 6.1144 6.5999 6.5999 k = 0.5000-0.2835-0.7977 ( 14408 PWs) bands (ev): -41.2888 -41.2888 -41.2763 -41.2763 -40.8259 -40.8259 -40.8257 -40.8257 -3.6247 -3.6247 -3.4375 -3.4375 1.0091 1.0091 1.5661 1.5661 2.6679 2.6679 3.3978 3.3978 4.4805 4.4805 4.5233 4.5233 4.8261 4.8261 5.6912 5.6912 6.1099 6.1099 6.6269 6.6269 k = 0.5000-0.2723-0.8153 ( 14416 PWs) bands (ev): -41.2888 -41.2888 -41.2763 -41.2763 -40.8260 -40.8260 -40.8256 -40.8256 -3.5766 -3.5766 -3.4918 -3.4918 1.0235 1.0235 1.5327 1.5327 2.7116 2.7116 3.3955 3.3955 4.4997 4.4997 4.5254 4.5254 4.8050 4.8050 5.6968 5.6968 6.1057 6.1057 6.6530 6.6530 k = 0.5000-0.2612-0.8330 ( 14418 PWs) bands (ev): -41.2888 -41.2888 -41.2763 -41.2763 -40.8261 -40.8261 -40.8255 -40.8255 -3.5474 -3.5474 -3.5266 -3.5266 1.0421 1.0421 1.4993 1.4993 2.7563 2.7563 3.3922 3.3922 4.5143 4.5143 4.5284 4.5284 4.7887 4.7887 5.7000 5.7000 6.1023 6.1023 6.6779 6.6779 k = 0.7996-0.1473-0.5924 ( 14418 PWs) bands (ev): -41.2888 -41.2888 -41.2763 -41.2763 -40.8261 -40.8261 -40.8255 -40.8255 -3.5474 -3.5474 -3.5266 -3.5266 1.0421 1.0421 1.4993 1.4993 2.7563 2.7563 3.3922 3.3922 4.5143 4.5143 4.5284 4.5284 4.7887 4.7887 5.7000 5.7000 6.1023 6.1023 6.6779 6.6779 k = 0.7921-0.1389-0.5746 ( 14416 PWs) bands (ev): -41.2888 -41.2888 -41.2763 -41.2763 -40.8261 -40.8261 -40.8255 -40.8255 -3.6033 -3.6033 -3.4761 -3.4761 1.0650 1.0650 1.4658 1.4658 2.8026 2.8026 3.3875 3.3875 4.5227 4.5227 4.5323 4.5323 4.7785 4.7785 5.7013 5.7013 6.1002 6.1002 6.7013 6.7013 k = 0.7846-0.1304-0.5568 ( 14418 PWs) bands (ev): -41.2887 -41.2887 -41.2764 -41.2764 -40.8262 -40.8262 -40.8254 -40.8254 -3.6599 -3.6599 -3.4244 -3.4244 1.0919 1.0919 1.4330 1.4330 2.8498 2.8498 3.3814 3.3814 4.5258 4.5258 4.5349 4.5349 4.7749 4.7749 5.7009 5.7009 6.0998 6.0998 6.7225 6.7225 k = 0.7772-0.1220-0.5390 ( 14426 PWs) bands (ev): -41.2887 -41.2887 -41.2764 -41.2764 -40.8263 -40.8263 -40.8254 -40.8254 -3.7169 -3.7169 -3.3718 -3.3718 1.1227 1.1227 1.4011 1.4011 2.8979 2.8979 3.3737 3.3737 4.5232 4.5232 4.5371 4.5371 4.7770 4.7770 5.6992 5.6992 6.1014 6.1014 6.7413 6.7413 k = 0.7697-0.1136-0.5211 ( 14434 PWs) bands (ev): -41.2887 -41.2887 -41.2764 -41.2764 -40.8263 -40.8263 -40.8253 -40.8253 -3.7739 -3.7739 -3.3186 -3.3186 1.1571 1.1571 1.3707 1.3707 2.9469 2.9469 3.3642 3.3642 4.5147 4.5147 4.5406 4.5406 4.7825 4.7825 5.6962 5.6962 6.1053 6.1053 6.7574 6.7574 k = 0.7622-0.1051-0.5033 ( 14440 PWs) bands (ev): -41.2887 -41.2887 -41.2764 -41.2764 -40.8264 -40.8264 -40.8252 -40.8252 -3.8309 -3.8309 -3.2649 -3.2649 1.1947 1.1947 1.3423 1.3423 2.9967 2.9967 3.3530 3.3530 4.5026 4.5026 4.5449 4.5449 4.7889 4.7889 5.6924 5.6924 6.1114 6.1114 6.7707 6.7707 k = 0.7547-0.0967-0.4855 ( 14444 PWs) bands (ev): -41.2887 -41.2887 -41.2764 -41.2764 -40.8265 -40.8265 -40.8252 -40.8252 -3.8877 -3.8877 -3.2109 -3.2109 1.2342 1.2342 1.3173 1.3173 3.0471 3.0471 3.3399 3.3399 4.4888 4.4888 4.5496 4.5496 4.7941 4.7941 5.6877 5.6877 6.1194 6.1194 6.7812 6.7812 k = 0.7472-0.0883-0.4677 ( 14432 PWs) bands (ev): -41.2887 -41.2887 -41.2764 -41.2764 -40.8265 -40.8265 -40.8251 -40.8251 -3.9440 -3.9440 -3.1567 -3.1567 1.2651 1.2651 1.3065 1.3065 3.0982 3.0982 3.3250 3.3250 4.4746 4.4746 4.5547 4.5547 4.7965 4.7965 5.6823 5.6823 6.1283 6.1283 6.7889 6.7889 k = 0.7397-0.0798-0.4499 ( 14438 PWs) bands (ev): -41.2887 -41.2887 -41.2765 -41.2765 -40.8266 -40.8266 -40.8250 -40.8250 -3.9999 -3.9999 -3.1025 -3.1025 1.2579 1.2579 1.3395 1.3395 3.1497 3.1497 3.3086 3.3086 4.4607 4.4607 4.5599 4.5599 4.7954 4.7954 5.6764 5.6764 6.1372 6.1372 6.7943 6.7943 k = 0.7322-0.0714-0.4320 ( 14434 PWs) bands (ev): -41.2887 -41.2887 -41.2765 -41.2765 -40.8267 -40.8267 -40.8249 -40.8249 -4.0551 -4.0551 -3.0485 -3.0485 1.2403 1.2403 1.3886 1.3886 3.2011 3.2011 3.2911 3.2911 4.4475 4.4475 4.5652 4.5652 4.7903 4.7903 5.6700 5.6700 6.1444 6.1444 6.7977 6.7977 k = 0.7247-0.0630-0.4142 ( 14428 PWs) bands (ev): -41.2887 -41.2887 -41.2765 -41.2765 -40.8267 -40.8267 -40.8249 -40.8249 -4.1095 -4.1095 -2.9949 -2.9949 1.2240 1.2240 1.4424 1.4424 3.2479 3.2479 3.2771 3.2771 4.4352 4.4352 4.5704 4.5704 4.7812 4.7812 5.6631 5.6631 6.1483 6.1483 6.7995 6.7995 k = 0.7172-0.0545-0.3964 ( 14426 PWs) bands (ev): -41.2887 -41.2887 -41.2765 -41.2765 -40.8268 -40.8268 -40.8248 -40.8248 -4.1630 -4.1630 -2.9418 -2.9418 1.2103 1.2103 1.4995 1.4995 3.2458 3.2458 3.3112 3.3112 4.4238 4.4238 4.5753 4.5753 4.7683 4.7683 5.6558 5.6558 6.1471 6.1471 6.8004 6.8004 k = 0.7097-0.0461-0.3786 ( 14424 PWs) bands (ev): -41.2887 -41.2887 -41.2765 -41.2765 -40.8269 -40.8269 -40.8247 -40.8247 -4.2155 -4.2155 -2.8896 -2.8896 1.1999 1.1999 1.5596 1.5596 3.2253 3.2253 3.3629 3.3629 4.4131 4.4131 4.5798 4.5798 4.7520 4.7520 5.6482 5.6482 6.1395 6.1395 6.8010 6.8010 k = 0.7022-0.0377-0.3608 ( 14422 PWs) bands (ev): -41.2887 -41.2887 -41.2765 -41.2765 -40.8269 -40.8269 -40.8247 -40.8247 -4.2668 -4.2668 -2.8383 -2.8383 1.1931 1.1931 1.6223 1.6223 3.2032 3.2032 3.4157 3.4157 4.4031 4.4031 4.5838 4.5838 4.7331 4.7331 5.6402 5.6402 6.1245 6.1245 6.8018 6.8018 k = 0.6948-0.0293-0.3430 ( 14434 PWs) bands (ev): -41.2887 -41.2887 -41.2766 -41.2766 -40.8270 -40.8270 -40.8246 -40.8246 -4.3170 -4.3170 -2.7882 -2.7882 1.1899 1.1899 1.6874 1.6874 3.1805 3.1805 3.4687 3.4687 4.3934 4.3934 4.5869 4.5869 4.7121 4.7121 5.6318 5.6318 6.1019 6.1019 6.8035 6.8035 k = 0.6873-0.0208-0.3251 ( 14434 PWs) bands (ev): -41.2887 -41.2887 -41.2766 -41.2766 -40.8271 -40.8271 -40.8245 -40.8245 -4.3659 -4.3659 -2.7395 -2.7395 1.1907 1.1907 1.7549 1.7549 3.1576 3.1576 3.5216 3.5216 4.3837 4.3837 4.5889 4.5889 4.6897 4.6897 5.6231 5.6231 6.0717 6.0717 6.8066 6.8066 k = 0.6798-0.0124-0.3073 ( 14446 PWs) bands (ev): -41.2887 -41.2887 -41.2766 -41.2766 -40.8271 -40.8271 -40.8244 -40.8244 -4.4133 -4.4133 -2.6923 -2.6923 1.1955 1.1955 1.8246 1.8246 3.1350 3.1350 3.5744 3.5744 4.3736 4.3736 4.5898 4.5898 4.6668 4.6668 5.6141 5.6141 6.0343 6.0343 6.8117 6.8117 k = 0.6723-0.0040-0.2895 ( 14450 PWs) bands (ev): -41.2887 -41.2887 -41.2766 -41.2766 -40.8272 -40.8272 -40.8244 -40.8244 -4.4594 -4.4594 -2.6469 -2.6469 1.2044 1.2044 1.8963 1.8963 3.1129 3.1129 3.6269 3.6269 4.3628 4.3628 4.5891 4.5891 4.6440 4.6440 5.6048 5.6048 5.9903 5.9903 6.8192 6.8192 k = 0.6648 0.0045-0.2717 ( 14444 PWs) bands (ev): -41.2887 -41.2887 -41.2766 -41.2766 -40.8273 -40.8273 -40.8243 -40.8243 -4.5039 -4.5039 -2.6033 -2.6033 1.2175 1.2175 1.9698 1.9698 3.0918 3.0918 3.6789 3.6789 4.3508 4.3508 4.5866 4.5866 4.6221 4.6221 5.5952 5.5952 5.9403 5.9403 6.8297 6.8297 k = 0.6573 0.0129-0.2539 ( 14446 PWs) bands (ev): -41.2887 -41.2887 -41.2767 -41.2767 -40.8273 -40.8273 -40.8242 -40.8242 -4.5468 -4.5468 -2.5618 -2.5618 1.2347 1.2347 2.0451 2.0451 3.0719 3.0719 3.7302 3.7302 4.3372 4.3372 4.5817 4.5817 4.6021 4.6021 5.5853 5.5853 5.8847 5.8847 6.8433 6.8433 k = 0.6498 0.0213-0.2361 ( 14454 PWs) bands (ev): -41.2887 -41.2887 -41.2767 -41.2767 -40.8274 -40.8274 -40.8242 -40.8242 -4.5880 -4.5880 -2.5225 -2.5225 1.2560 1.2560 2.1219 2.1219 3.0538 3.0538 3.7809 3.7809 4.3220 4.3220 4.5731 4.5731 4.5858 4.5858 5.5751 5.5751 5.8239 5.8239 6.8605 6.8605 k = 0.6423 0.0298-0.2182 ( 14458 PWs) bands (ev): -41.2887 -41.2887 -41.2767 -41.2767 -40.8274 -40.8274 -40.8241 -40.8241 -4.6276 -4.6276 -2.4854 -2.4854 1.2811 1.2811 2.2001 2.2001 3.0377 3.0377 3.8306 3.8306 4.3048 4.3048 4.5599 4.5599 4.5739 4.5739 5.5645 5.5645 5.7582 5.7582 6.8814 6.8814 k = 0.6348 0.0382-0.2004 ( 14436 PWs) bands (ev): -41.2886 -41.2886 -41.2767 -41.2767 -40.8275 -40.8275 -40.8240 -40.8240 -4.6653 -4.6653 -2.4506 -2.4506 1.3099 1.3099 2.2794 2.2794 3.0240 3.0240 3.8792 3.8792 4.2860 4.2860 4.5458 4.5458 4.5630 4.5630 5.5533 5.5533 5.6881 5.6881 6.9060 6.9060 k = 0.6273 0.0466-0.1826 ( 14442 PWs) bands (ev): -41.2886 -41.2886 -41.2767 -41.2767 -40.8275 -40.8275 -40.8240 -40.8240 -4.7013 -4.7013 -2.4182 -2.4182 1.3421 1.3421 2.3598 2.3598 3.0133 3.0133 3.9265 3.9265 4.2657 4.2657 4.5325 4.5325 4.5511 4.5511 5.5402 5.5402 5.6149 5.6149 6.9346 6.9346 k = 0.6198 0.0551-0.1648 ( 14440 PWs) bands (ev): -41.2886 -41.2886 -41.2768 -41.2768 -40.8276 -40.8276 -40.8239 -40.8239 -4.7354 -4.7354 -2.3881 -2.3881 1.3772 1.3772 2.4410 2.4410 3.0059 3.0059 3.9721 3.9721 4.2444 4.2444 4.5194 4.5194 4.5384 4.5384 5.5118 5.5118 5.5521 5.5521 6.9669 6.9669 k = 0.6124 0.0635-0.1470 ( 14456 PWs) bands (ev): -41.2886 -41.2886 -41.2768 -41.2768 -40.8277 -40.8277 -40.8239 -40.8239 -4.7676 -4.7676 -2.3605 -2.3605 1.4147 1.4147 2.5228 2.5228 3.0024 3.0024 4.0157 4.0157 4.2227 4.2227 4.5051 4.5051 4.5264 4.5264 5.4386 5.4386 5.5297 5.5297 7.0030 7.0030 k = 0.6049 0.0719-0.1292 ( 14450 PWs) bands (ev): -41.2886 -41.2886 -41.2768 -41.2768 -40.8277 -40.8277 -40.8238 -40.8238 -4.7979 -4.7979 -2.3352 -2.3352 1.4541 1.4541 2.6049 2.6049 3.0034 3.0034 4.0565 4.0565 4.2011 4.2011 4.4881 4.4881 4.5164 4.5164 5.3509 5.3509 5.5172 5.5172 7.0426 7.0426 k = 0.5974 0.0804-0.1113 ( 14446 PWs) bands (ev): -41.2886 -41.2886 -41.2768 -41.2768 -40.8277 -40.8277 -40.8238 -40.8238 -4.8263 -4.8263 -2.3122 -2.3122 1.4947 1.4947 2.6871 2.6871 3.0095 3.0095 4.0932 4.0932 4.1809 4.1809 4.4686 4.4686 4.5084 4.5084 5.2576 5.2576 5.5061 5.5061 7.0855 7.0855 k = 0.5899 0.0888-0.0935 ( 14458 PWs) bands (ev): -41.2886 -41.2886 -41.2768 -41.2768 -40.8278 -40.8278 -40.8237 -40.8237 -4.8526 -4.8526 -2.2914 -2.2914 1.5357 1.5357 2.7690 2.7690 3.0213 3.0213 4.1206 4.1206 4.1665 4.1665 4.4478 4.4478 4.5017 4.5017 5.1601 5.1601 5.4957 5.4957 7.1313 7.1313 k = 0.5824 0.0972-0.0757 ( 14464 PWs) bands (ev): -41.2886 -41.2886 -41.2768 -41.2768 -40.8278 -40.8278 -40.8237 -40.8237 -4.8770 -4.8770 -2.2728 -2.2728 1.5764 1.5764 2.8501 2.8501 3.0395 3.0395 4.1227 4.1227 4.1724 4.1724 4.4275 4.4275 4.4960 4.4960 5.0591 5.0591 5.4856 5.4856 7.1798 7.1798 k = 0.5749 0.1057-0.0579 ( 14470 PWs) bands (ev): -41.2887 -41.2887 -41.2768 -41.2768 -40.8279 -40.8279 -40.8237 -40.8237 -4.8992 -4.8992 -2.2563 -2.2563 1.6159 1.6159 2.9296 2.9296 3.0652 3.0652 4.1078 4.1078 4.1878 4.1878 4.4106 4.4106 4.4907 4.4907 4.9554 4.9554 5.4759 5.4759 7.2303 7.2303 k = 0.5674 0.1141-0.0401 ( 14468 PWs) bands (ev): -41.2887 -41.2887 -41.2769 -41.2769 -40.8279 -40.8279 -40.8236 -40.8236 -4.9195 -4.9195 -2.2417 -2.2417 1.6534 1.6534 3.0061 3.0061 3.0999 3.0999 4.0907 4.0907 4.1943 4.1943 4.4007 4.4007 4.4856 4.4856 4.8500 4.8500 5.4667 5.4667 7.2823 7.2823 k = 0.5599 0.1225-0.0223 ( 14468 PWs) bands (ev): -41.2887 -41.2887 -41.2769 -41.2769 -40.8279 -40.8279 -40.8236 -40.8236 -4.9376 -4.9376 -2.2290 -2.2290 1.6883 1.6883 3.0769 3.0769 3.1461 3.1461 4.0740 4.0740 4.1870 4.1870 4.4004 4.4004 4.4798 4.4798 4.7444 4.7444 5.4580 5.4580 7.3352 7.3352 k = 0.5524 0.1310-0.0044 ( 14476 PWs) bands (ev): -41.2887 -41.2887 -41.2769 -41.2769 -40.8280 -40.8280 -40.8236 -40.8236 -4.9537 -4.9537 -2.2180 -2.2180 1.7198 1.7198 3.1397 3.1397 3.2054 3.2054 4.0581 4.0581 4.1664 4.1664 4.4083 4.4083 4.4716 4.4716 4.6419 4.6419 5.4499 5.4499 7.3881 7.3881 k = 0.5449 0.1394 0.0134 ( 14474 PWs) bands (ev): -41.2887 -41.2887 -41.2769 -41.2769 -40.8280 -40.8280 -40.8235 -40.8235 -4.9676 -4.9676 -2.2087 -2.2087 1.7476 1.7476 3.1980 3.1980 3.2734 3.2734 4.0432 4.0432 4.1363 4.1363 4.4190 4.4190 4.4532 4.4532 4.5531 4.5531 5.4425 5.4425 7.4399 7.4399 k = 0.5375 0.1478 0.0312 ( 14480 PWs) bands (ev): -41.2887 -41.2887 -41.2769 -41.2769 -40.8280 -40.8280 -40.8235 -40.8235 -4.9795 -4.9795 -2.2010 -2.2010 1.7714 1.7714 3.2561 3.2561 3.3440 3.3440 4.0289 4.0289 4.1008 4.1008 4.3864 4.3864 4.4406 4.4406 4.5068 4.5068 5.4359 5.4359 7.4894 7.4894 k = 0.5300 0.1563 0.0490 ( 14478 PWs) bands (ev): -41.2887 -41.2887 -41.2769 -41.2769 -40.8280 -40.8280 -40.8235 -40.8235 -4.9891 -4.9891 -2.1949 -2.1949 1.7908 1.7908 3.3146 3.3146 3.4138 3.4138 4.0137 4.0137 4.0634 4.0634 4.3022 4.3022 4.4524 4.4524 4.4931 4.4931 5.4304 5.4304 7.5346 7.5346 k = 0.5225 0.1647 0.0668 ( 14476 PWs) bands (ev): -41.2887 -41.2887 -41.2769 -41.2769 -40.8280 -40.8280 -40.8235 -40.8235 -4.9967 -4.9967 -2.1901 -2.1901 1.8059 1.8059 3.3708 3.3708 3.4807 3.4807 3.9946 3.9946 4.0284 4.0284 4.2193 4.2193 4.4633 4.4633 4.4882 4.4882 5.4259 5.4259 7.5733 7.5733 k = 0.5150 0.1731 0.0846 ( 14476 PWs) bands (ev): -41.2887 -41.2887 -41.2769 -41.2769 -40.8280 -40.8280 -40.8235 -40.8235 -5.0021 -5.0021 -2.1868 -2.1868 1.8166 1.8166 3.4195 3.4195 3.5416 3.5416 3.9676 3.9676 4.0007 4.0007 4.1529 4.1529 4.4710 4.4710 4.4865 4.4865 5.4226 5.4226 7.6016 7.6016 k = 0.5075 0.1816 0.1025 ( 14482 PWs) bands (ev): -41.2887 -41.2887 -41.2769 -41.2769 -40.8280 -40.8280 -40.8235 -40.8235 -5.0053 -5.0053 -2.1848 -2.1848 1.8230 1.8230 3.4536 3.4536 3.5889 3.5889 3.9392 3.9392 3.9802 3.9802 4.1129 4.1129 4.4749 4.4749 4.4867 4.4867 5.4206 5.4206 7.6157 7.6157 k = 0.5000 0.1900 0.1203 ( 14486 PWs) bands (ev): -41.2887 -41.2887 -41.2769 -41.2769 -40.8280 -40.8280 -40.8235 -40.8235 -5.0064 -5.0064 -2.1841 -2.1841 1.8252 1.8252 3.4660 3.4660 3.6081 3.6081 3.9259 3.9259 3.9719 3.9719 4.1004 4.1004 4.4758 4.4758 4.4871 4.4871 5.4199 5.4199 7.6187 7.6187 k = 0.5000 0.1900 0.1203 ( 14486 PWs) bands (ev): -41.2887 -41.2887 -41.2769 -41.2769 -40.8280 -40.8280 -40.8235 -40.8235 -5.0064 -5.0064 -2.1841 -2.1841 1.8252 1.8252 3.4660 3.4660 3.6081 3.6081 3.9259 3.9259 3.9719 3.9719 4.1004 4.1004 4.4758 4.4758 4.4871 4.4871 5.4199 5.4199 7.6187 7.6187 k = 0.4808 0.1827 0.1157 ( 14480 PWs) bands (ev): -41.2887 -41.2887 -41.2769 -41.2769 -40.8280 -40.8280 -40.8235 -40.8235 -5.0077 -5.0077 -2.1806 -2.1806 1.8256 1.8256 3.4609 3.4609 3.6022 3.6022 3.9298 3.9298 3.9756 3.9756 4.0981 4.0981 4.4806 4.4806 4.4908 4.4908 5.4087 5.4087 7.6119 7.6119 k = 0.4615 0.1754 0.1110 ( 14492 PWs) bands (ev): -41.2887 -41.2887 -41.2769 -41.2769 -40.8280 -40.8280 -40.8235 -40.8235 -5.0115 -5.0115 -2.1699 -2.1699 1.8267 1.8267 3.4463 3.4463 3.5854 3.5854 3.9406 3.9406 3.9859 3.9859 4.0914 4.0914 4.4948 4.4948 4.5019 4.5019 5.3755 5.3755 7.5919 7.5919 k = 0.4423 0.1681 0.1064 ( 14498 PWs) bands (ev): -41.2887 -41.2887 -41.2769 -41.2769 -40.8281 -40.8281 -40.8235 -40.8235 -5.0178 -5.0178 -2.1523 -2.1523 1.8286 1.8286 3.4238 3.4238 3.5600 3.5600 3.9568 3.9568 4.0011 4.0011 4.0805 4.0805 4.5179 4.5179 4.5200 4.5200 5.3220 5.3220 7.5601 7.5601 k = 0.4231 0.1608 0.1018 ( 14489 PWs) bands (ev): -41.2887 -41.2887 -41.2769 -41.2769 -40.8281 -40.8281 -40.8235 -40.8235 -5.0263 -5.0263 -2.1280 -2.1280 1.8311 1.8311 3.3954 3.3954 3.5284 3.5284 3.9758 3.9758 4.0192 4.0192 4.0664 4.0664 4.5447 4.5447 4.5491 4.5491 5.2504 5.2504 7.5185 7.5185 k = 0.4038 0.1535 0.0971 ( 14483 PWs) bands (ev): -41.2887 -41.2887 -41.2768 -41.2768 -40.8281 -40.8281 -40.8235 -40.8235 -5.0370 -5.0370 -2.0973 -2.0973 1.8342 1.8342 3.3629 3.3629 3.4929 3.4929 3.9934 3.9934 4.0390 4.0390 4.0520 4.0520 4.5756 4.5756 4.5873 4.5873 5.1633 5.1633 7.4693 7.4693 k = 0.3846 0.1462 0.0925 ( 14471 PWs) bands (ev): -41.2888 -41.2888 -41.2768 -41.2768 -40.8280 -40.8280 -40.8235 -40.8235 -5.0495 -5.0495 -2.0604 -2.0604 1.8379 1.8379 3.3279 3.3279 3.4551 3.4551 3.9971 3.9971 4.0494 4.0494 4.0597 4.0597 4.6117 4.6117 4.6312 4.6312 5.0638 5.0638 7.4148 7.4148 k = 0.3654 0.1388 0.0879 ( 14483 PWs) bands (ev): -41.2888 -41.2888 -41.2768 -41.2768 -40.8280 -40.8280 -40.8235 -40.8235 -5.0636 -5.0636 -2.0180 -2.0180 1.8419 1.8419 3.2916 3.2916 3.4162 3.4162 3.9789 3.9789 4.0659 4.0659 4.0809 4.0809 4.6519 4.6519 4.6798 4.6798 4.9547 4.9547 7.3569 7.3569 k = 0.3462 0.1315 0.0833 ( 14465 PWs) bands (ev): -41.2888 -41.2888 -41.2767 -41.2767 -40.8280 -40.8280 -40.8235 -40.8235 -5.0789 -5.0789 -1.9704 -1.9704 1.8463 1.8463 3.2548 3.2548 3.3771 3.3771 3.9512 3.9512 4.0895 4.0895 4.1028 4.1028 4.6942 4.6942 4.7316 4.7316 4.8400 4.8400 7.2976 7.2976 k = 0.3269 0.1242 0.0786 ( 14444 PWs) bands (ev): -41.2889 -41.2889 -41.2767 -41.2767 -40.8280 -40.8280 -40.8235 -40.8235 -5.0953 -5.0953 -1.9181 -1.9181 1.8507 1.8507 3.2181 3.2181 3.3384 3.3384 3.9191 3.9191 4.1153 4.1153 4.1251 4.1251 4.7007 4.7007 4.7587 4.7587 4.7856 4.7856 7.2385 7.2385 k = 0.3077 0.1169 0.0740 ( 14450 PWs) bands (ev): -41.2889 -41.2889 -41.2766 -41.2766 -40.8280 -40.8280 -40.8234 -40.8234 -5.1124 -5.1124 -1.8618 -1.8618 1.8550 1.8550 3.1821 3.1821 3.3006 3.3006 3.8842 3.8842 4.1420 4.1420 4.1482 4.1482 4.5871 4.5871 4.7964 4.7964 4.8404 4.8404 7.1811 7.1811 k = 0.2885 0.1096 0.0694 ( 14450 PWs) bands (ev): -41.2890 -41.2890 -41.2766 -41.2766 -40.8280 -40.8280 -40.8235 -40.8235 -5.1299 -5.1299 -1.8021 -1.8021 1.8591 1.8591 3.1472 3.1472 3.2640 3.2640 3.8471 3.8471 4.1695 4.1695 4.1718 4.1718 4.4637 4.4637 4.8435 4.8435 4.8950 4.8950 7.1266 7.1266 k = 0.2692 0.1023 0.0648 ( 14467 PWs) bands (ev): -41.2890 -41.2890 -41.2765 -41.2765 -40.8280 -40.8280 -40.8235 -40.8235 -5.1475 -5.1475 -1.7396 -1.7396 1.8626 1.8626 3.1137 3.1137 3.2290 3.2290 3.8084 3.8084 4.1962 4.1962 4.1971 4.1971 4.3412 4.3412 4.8905 4.8905 4.9483 4.9483 7.0764 7.0764 k = 0.2500 0.0950 0.0601 ( 14470 PWs) bands (ev): -41.2891 -41.2891 -41.2765 -41.2765 -40.8280 -40.8280 -40.8235 -40.8235 -5.1650 -5.1650 -1.6750 -1.6750 1.8653 1.8653 3.0817 3.0817 3.1958 3.1958 3.7684 3.7684 4.2110 4.2110 4.2211 4.2211 4.2359 4.2359 4.9357 4.9357 4.9991 4.9991 7.0315 7.0315 k = 0.2308 0.0877 0.0555 ( 14494 PWs) bands (ev): -41.2891 -41.2891 -41.2764 -41.2764 -40.8280 -40.8280 -40.8235 -40.8235 -5.1821 -5.1821 -1.6092 -1.6092 1.8669 1.8669 3.0516 3.0516 3.1646 3.1646 3.7274 3.7274 4.1037 4.1037 4.2466 4.2466 4.2570 4.2570 4.9778 4.9778 5.0465 5.0465 6.9929 6.9929 k = 0.2115 0.0804 0.0509 ( 14479 PWs) bands (ev): -41.2892 -41.2892 -41.2764 -41.2764 -40.8280 -40.8280 -40.8235 -40.8235 -5.1986 -5.1986 -1.5428 -1.5428 1.8673 1.8673 3.0234 3.0234 3.1355 3.1355 3.6853 3.6853 3.9954 3.9954 4.2724 4.2724 4.2861 4.2861 5.0159 5.0159 5.0894 5.0894 6.9615 6.9615 k = 0.1923 0.0731 0.0463 ( 14485 PWs) bands (ev): -41.2892 -41.2892 -41.2763 -41.2763 -40.8280 -40.8280 -40.8235 -40.8235 -5.2143 -5.2143 -1.4769 -1.4769 1.8661 1.8661 2.9973 2.9973 3.1086 3.1086 3.6421 3.6421 3.8956 3.8956 4.2984 4.2984 4.3155 4.3155 5.0491 5.0491 5.1272 5.1272 6.9379 6.9379 k = 0.1731 0.0658 0.0416 ( 14491 PWs) bands (ev): -41.2892 -41.2892 -41.2763 -41.2763 -40.8281 -40.8281 -40.8235 -40.8235 -5.2290 -5.2290 -1.4123 -1.4123 1.8632 1.8632 2.9734 2.9734 3.0840 3.0840 3.5972 3.5972 3.8065 3.8065 4.3241 4.3241 4.3449 4.3449 5.0767 5.0767 5.1591 5.1591 6.9224 6.9224 k = 0.1538 0.0585 0.0370 ( 14494 PWs) bands (ev): -41.2893 -41.2893 -41.2763 -41.2763 -40.8281 -40.8281 -40.8235 -40.8235 -5.2426 -5.2426 -1.3501 -1.3501 1.8586 1.8586 2.9518 2.9518 3.0619 3.0619 3.5500 3.5500 3.7302 3.7302 4.3493 4.3493 4.3739 4.3739 5.0985 5.0985 5.1850 5.1850 6.9148 6.9148 k = 0.1346 0.0512 0.0324 ( 14506 PWs) bands (ev): -41.2893 -41.2893 -41.2762 -41.2762 -40.8281 -40.8281 -40.8235 -40.8235 -5.2550 -5.2550 -1.2913 -1.2913 1.8524 1.8524 2.9325 2.9325 3.0422 3.0422 3.5010 3.5010 3.6678 3.6678 4.3736 4.3736 4.4019 4.4019 5.1144 5.1144 5.2049 5.2049 6.9147 6.9147 k = 0.1154 0.0438 0.0278 ( 14491 PWs) bands (ev): -41.2894 -41.2894 -41.2762 -41.2762 -40.8281 -40.8281 -40.8235 -40.8235 -5.2659 -5.2659 -1.2371 -1.2371 1.8450 1.8450 2.9157 2.9157 3.0251 3.0251 3.4520 3.4520 3.6185 3.6185 4.3964 4.3964 4.4285 4.4285 5.1250 5.1250 5.2192 5.2192 6.9209 6.9209 k = 0.0962 0.0365 0.0231 ( 14488 PWs) bands (ev): -41.2894 -41.2894 -41.2762 -41.2762 -40.8281 -40.8281 -40.8235 -40.8235 -5.2753 -5.2753 -1.1886 -1.1886 1.8367 1.8367 2.9014 2.9014 3.0105 3.0105 3.4062 3.4062 3.5801 3.5801 4.4172 4.4172 4.4529 4.4529 5.1309 5.1309 5.2288 5.2288 6.9319 6.9319 k = 0.0769 0.0292 0.0185 ( 14488 PWs) bands (ev): -41.2894 -41.2894 -41.2761 -41.2761 -40.8281 -40.8281 -40.8235 -40.8235 -5.2831 -5.2831 -1.1469 -1.1469 1.8282 1.8282 2.8896 2.8896 2.9985 2.9985 3.3664 3.3664 3.5505 3.5505 4.4354 4.4354 4.4746 4.4746 5.1333 5.1333 5.2344 5.2344 6.9456 6.9456 k = 0.0577 0.0219 0.0139 ( 14482 PWs) bands (ev): -41.2894 -41.2894 -41.2761 -41.2761 -40.8281 -40.8281 -40.8235 -40.8235 -5.2892 -5.2892 -1.1132 -1.1132 1.8205 1.8205 2.8803 2.8803 2.9892 2.9892 3.3344 3.3344 3.5282 3.5282 4.4504 4.4504 4.4926 4.4926 5.1334 5.1334 5.2373 5.2373 6.9597 6.9597 k = 0.0385 0.0146 0.0093 ( 14500 PWs) bands (ev): -41.2894 -41.2894 -41.2761 -41.2761 -40.8281 -40.8281 -40.8235 -40.8235 -5.2937 -5.2937 -1.0884 -1.0884 1.8142 1.8142 2.8737 2.8737 2.9825 2.9825 3.3111 3.3111 3.5126 3.5126 4.4616 4.4616 4.5062 4.5062 5.1323 5.1323 5.2385 5.2385 6.9720 6.9720 k = 0.0192 0.0073 0.0046 ( 14488 PWs) bands (ev): -41.2895 -41.2895 -41.2761 -41.2761 -40.8281 -40.8281 -40.8235 -40.8235 -5.2963 -5.2963 -1.0732 -1.0732 1.8101 1.8101 2.8697 2.8697 2.9784 2.9784 3.2971 3.2971 3.5033 3.5033 4.4686 4.4686 4.5147 4.5147 5.1312 5.1312 5.2389 5.2389 6.9804 6.9804 k = 0.0000 0.0000 0.0000 ( 14497 PWs) bands (ev): -41.2895 -41.2895 -41.2761 -41.2761 -40.8281 -40.8281 -40.8235 -40.8235 -5.2972 -5.2972 -1.0681 -1.0681 1.8087 1.8087 2.8684 2.8684 2.9771 2.9771 3.2924 3.2924 3.5002 3.5002 4.4709 4.4709 4.5176 4.5176 5.1307 5.1307 5.2389 5.2389 6.9833 6.9833 k = 0.0000 0.0000 0.0000 ( 14497 PWs) bands (ev): -41.2895 -41.2895 -41.2761 -41.2761 -40.8281 -40.8281 -40.8235 -40.8235 -5.2972 -5.2972 -1.0681 -1.0681 1.8087 1.8087 2.8684 2.8684 2.9771 2.9771 3.2924 3.2924 3.5002 3.5002 4.4709 4.4709 4.5176 4.5176 5.1307 5.1307 5.2389 5.2389 6.9833 6.9833 k = 0.0075-0.0084-0.0177 ( 14495 PWs) bands (ev): -41.2895 -41.2895 -41.2761 -41.2761 -40.8281 -40.8281 -40.8235 -40.8235 -5.2962 -5.2962 -1.0696 -1.0696 1.8101 1.8101 2.8595 2.8595 2.9672 2.9672 3.2904 3.2904 3.5161 3.5161 4.4706 4.4706 4.5173 4.5173 5.1330 5.1330 5.2408 5.2408 6.9845 6.9845 k = 0.0149-0.0168-0.0354 ( 14495 PWs) bands (ev): -41.2894 -41.2894 -41.2761 -41.2761 -40.8281 -40.8281 -40.8235 -40.8235 -5.2932 -5.2932 -1.0741 -1.0741 1.8142 1.8142 2.8308 2.8308 2.9439 2.9439 3.2850 3.2850 3.5589 3.5589 4.4694 4.4694 4.5167 4.5167 5.1395 5.1395 5.2466 5.2466 6.9881 6.9881 k = 0.0224-0.0252-0.0532 ( 14505 PWs) bands (ev): -41.2894 -41.2894 -41.2761 -41.2761 -40.8280 -40.8280 -40.8235 -40.8235 -5.2881 -5.2881 -1.0817 -1.0817 1.8210 1.8210 2.7815 2.7815 2.9177 2.9177 3.2766 3.2766 3.6187 3.6187 4.4666 4.4666 4.5167 4.5167 5.1498 5.1498 5.2564 5.2564 6.9940 6.9940 k = 0.0298-0.0336-0.0709 ( 14499 PWs) bands (ev): -41.2894 -41.2894 -41.2761 -41.2761 -40.8280 -40.8280 -40.8235 -40.8235 -5.2810 -5.2810 -1.0924 -1.0924 1.8305 1.8305 2.7172 2.7172 2.8908 2.8908 3.2657 3.2657 3.6872 3.6872 4.4616 4.4616 4.5183 4.5183 5.1631 5.1631 5.2704 5.2704 7.0024 7.0024 k = 0.0373-0.0419-0.0886 ( 14489 PWs) bands (ev): -41.2894 -41.2894 -41.2761 -41.2761 -40.8280 -40.8280 -40.8235 -40.8235 -5.2719 -5.2719 -1.1063 -1.1063 1.8426 1.8426 2.6449 2.6449 2.8615 2.8615 3.2525 3.2525 3.7593 3.7593 4.4538 4.4538 4.5221 4.5221 5.1783 5.1783 5.2888 5.2888 7.0132 7.0132 k = 0.0447-0.0503-0.1063 ( 14477 PWs) bands (ev): -41.2894 -41.2894 -41.2761 -41.2761 -40.8280 -40.8280 -40.8235 -40.8235 -5.2608 -5.2608 -1.1233 -1.1233 1.8574 1.8574 2.5694 2.5694 2.8284 2.8284 3.2375 3.2375 3.8317 3.8317 4.4436 4.4436 4.5284 4.5284 5.1946 5.1946 5.3116 5.3116 7.0261 7.0261 k = 0.0522-0.0587-0.1241 ( 14489 PWs) bands (ev): -41.2894 -41.2894 -41.2761 -41.2761 -40.8280 -40.8280 -40.8236 -40.8236 -5.2477 -5.2477 -1.1436 -1.1436 1.8747 1.8747 2.4935 2.4935 2.7908 2.7908 3.2209 3.2209 3.9022 3.9022 4.4315 4.4315 4.5371 4.5371 5.2113 5.2113 5.3383 5.3383 7.0405 7.0405 k = 0.0596-0.0671-0.1418 ( 14463 PWs) bands (ev): -41.2894 -41.2894 -41.2761 -41.2761 -40.8279 -40.8279 -40.8236 -40.8236 -5.2327 -5.2327 -1.1673 -1.1673 1.8944 1.8944 2.4190 2.4190 2.7486 2.7486 3.2029 3.2029 3.9692 3.9692 4.4185 4.4185 4.5479 4.5479 5.2281 5.2281 5.3678 5.3678 7.0561 7.0561 k = 0.0671-0.0755-0.1595 ( 14457 PWs) bands (ev): -41.2894 -41.2894 -41.2761 -41.2761 -40.8279 -40.8279 -40.8236 -40.8236 -5.2157 -5.2157 -1.1943 -1.1943 1.9166 1.9166 2.3471 2.3471 2.7021 2.7021 3.1838 3.1838 4.0312 4.0312 4.4060 4.4060 4.5609 4.5609 5.2449 5.2449 5.3990 5.3990 7.0725 7.0725 k = 0.0745-0.0839-0.1772 ( 14455 PWs) bands (ev): -41.2894 -41.2894 -41.2761 -41.2761 -40.8279 -40.8279 -40.8236 -40.8236 -5.1967 -5.1967 -1.2247 -1.2247 1.9409 1.9409 2.2788 2.2788 2.6514 2.6514 3.1635 3.1635 4.0859 4.0859 4.3959 4.3959 4.5759 4.5759 5.2616 5.2616 5.4305 5.4305 7.0895 7.0895 k = 0.0820-0.0923-0.1949 ( 14459 PWs) bands (ev): -41.2894 -41.2894 -41.2761 -41.2761 -40.8278 -40.8278 -40.8237 -40.8237 -5.1758 -5.1758 -1.2585 -1.2585 1.9673 1.9673 2.2147 2.2147 2.5972 2.5972 3.1424 3.1424 4.1302 4.1302 4.3917 4.3917 4.5929 4.5929 5.2785 5.2785 5.4612 5.4612 7.1071 7.1071 k = 0.0894-0.1007-0.2127 ( 14457 PWs) bands (ev): -41.2894 -41.2894 -41.2761 -41.2761 -40.8278 -40.8278 -40.8237 -40.8237 -5.1530 -5.1530 -1.2958 -1.2958 1.9953 1.9953 2.1554 2.1554 2.5401 2.5401 3.1203 3.1203 4.1597 4.1597 4.3981 4.3981 4.6117 4.6117 5.2955 5.2955 5.4900 5.4900 7.1256 7.1256 k = 0.0969-0.1090-0.2304 ( 14459 PWs) bands (ev): -41.2893 -41.2893 -41.2761 -41.2761 -40.8278 -40.8278 -40.8238 -40.8238 -5.1284 -5.1284 -1.3364 -1.3364 2.0237 2.0237 2.1022 2.1022 2.4805 2.4805 3.0975 3.0975 4.1715 4.1715 4.4185 4.4185 4.6322 4.6322 5.3128 5.3128 5.5161 5.5161 7.1450 7.1450 k = 0.1043-0.1174-0.2481 ( 14467 PWs) bands (ev): -41.2893 -41.2893 -41.2761 -41.2761 -40.8277 -40.8277 -40.8238 -40.8238 -5.1019 -5.1019 -1.3804 -1.3804 2.0383 2.0383 2.0690 2.0690 2.4195 2.4195 3.0740 3.0740 4.1675 4.1675 4.4511 4.4511 4.6544 4.6544 5.3305 5.3305 5.5390 5.5390 7.1654 7.1654 k = 0.1118-0.1258-0.2658 ( 14465 PWs) bands (ev): -41.2893 -41.2893 -41.2761 -41.2761 -40.8277 -40.8277 -40.8239 -40.8239 -5.0736 -5.0736 -1.4277 -1.4277 2.0029 2.0029 2.0912 2.0912 2.3582 2.3582 3.0500 3.0500 4.1528 4.1528 4.4916 4.4916 4.6781 4.6781 5.3487 5.3487 5.5587 5.5587 7.1869 7.1869 k = 0.1192-0.1342-0.2836 ( 14469 PWs) bands (ev): -41.2893 -41.2893 -41.2761 -41.2761 -40.8276 -40.8276 -40.8239 -40.8239 -5.0436 -5.0436 -1.4780 -1.4780 1.9654 1.9654 2.1181 2.1181 2.2996 2.2996 3.0259 3.0259 4.1315 4.1315 4.5362 4.5362 4.7032 4.7032 5.3675 5.3675 5.5752 5.5752 7.2093 7.2093 k = 0.1267-0.1426-0.3013 ( 14461 PWs) bands (ev): -41.2893 -41.2893 -41.2761 -41.2761 -40.8276 -40.8276 -40.8240 -40.8240 -5.0118 -5.0118 -1.5313 -1.5313 1.9326 1.9326 2.1327 2.1327 2.2536 2.2536 3.0022 3.0022 4.1061 4.1061 4.5828 4.5828 4.7294 4.7294 5.3871 5.3871 5.5887 5.5887 7.2320 7.2320 k = 0.1341-0.1510-0.3190 ( 14463 PWs) bands (ev): -41.2893 -41.2893 -41.2761 -41.2761 -40.8275 -40.8275 -40.8240 -40.8240 -4.9784 -4.9784 -1.5874 -1.5874 1.9050 1.9050 2.1114 2.1114 2.2433 2.2433 2.9793 2.9793 4.0780 4.0780 4.6302 4.6302 4.7566 4.7566 5.4076 5.4076 5.5995 5.5995 7.2504 7.2504 k = 0.1416-0.1594-0.3367 ( 14461 PWs) bands (ev): -41.2892 -41.2892 -41.2761 -41.2761 -40.8275 -40.8275 -40.8241 -40.8241 -4.9433 -4.9433 -1.6460 -1.6460 1.8826 1.8826 2.0595 2.0595 2.2626 2.2626 2.9583 2.9583 4.0480 4.0480 4.6779 4.6779 4.7846 4.7846 5.4292 5.4292 5.6083 5.6083 7.2283 7.2283 k = 0.1490-0.1678-0.3545 ( 14459 PWs) bands (ev): -41.2892 -41.2892 -41.2761 -41.2761 -40.8274 -40.8274 -40.8242 -40.8242 -4.9066 -4.9066 -1.7069 -1.7069 1.8652 1.8652 1.9985 1.9985 2.2894 2.2894 2.9402 2.9402 4.0168 4.0168 4.7254 4.7254 4.8131 4.8131 5.4522 5.4522 5.6155 5.6155 7.1496 7.1496 k = 0.1565-0.1761-0.3722 ( 14459 PWs) bands (ev): -41.2892 -41.2892 -41.2761 -41.2761 -40.8273 -40.8273 -40.8242 -40.8242 -4.8684 -4.8684 -1.7699 -1.7699 1.8520 1.8520 1.9359 1.9359 2.3157 2.3157 2.9265 2.9265 3.9846 3.9846 4.7725 4.7725 4.8418 4.8418 5.4765 5.4765 5.6217 5.6217 7.0596 7.0596 k = 0.1639-0.1845-0.3899 ( 14459 PWs) bands (ev): -41.2892 -41.2892 -41.2761 -41.2761 -40.8273 -40.8273 -40.8243 -40.8243 -4.8288 -4.8288 -1.8347 -1.8347 1.8379 1.8379 1.8785 1.8785 2.3377 2.3377 2.9193 2.9193 3.9519 3.9519 4.8186 4.8186 4.8708 4.8708 5.5024 5.5024 5.6275 5.6275 6.9664 6.9664 k = 0.1714-0.1929-0.4076 ( 14461 PWs) bands (ev): -41.2892 -41.2892 -41.2761 -41.2761 -40.8272 -40.8272 -40.8244 -40.8244 -4.7877 -4.7877 -1.9010 -1.9010 1.7958 1.7958 1.8544 1.8544 2.3531 2.3531 2.9202 2.9202 3.9188 3.9188 4.8628 4.8628 4.9005 4.9005 5.5299 5.5299 5.6335 5.6335 6.8712 6.8712 k = 0.1788-0.2013-0.4253 ( 14459 PWs) bands (ev): -41.2891 -41.2891 -41.2761 -41.2761 -40.8272 -40.8272 -40.8244 -40.8244 -4.7453 -4.7453 -1.9686 -1.9686 1.7358 1.7358 1.8536 1.8536 2.3599 2.3599 2.9310 2.9310 3.8855 3.8855 4.9028 4.9028 4.9325 4.9325 5.5588 5.5588 5.6406 5.6406 6.7749 6.7749 k = 0.1863-0.2097-0.4431 ( 14465 PWs) bands (ev): -41.2891 -41.2891 -41.2761 -41.2761 -40.8271 -40.8271 -40.8245 -40.8245 -4.7016 -4.7016 -2.0373 -2.0373 1.6747 1.6747 1.8597 1.8597 2.3574 2.3574 2.9522 2.9522 3.8522 3.8522 4.9357 4.9357 4.9691 4.9691 5.5885 5.5885 5.6497 5.6497 6.6779 6.6779 k = 0.1937-0.2181-0.4608 ( 14471 PWs) bands (ev): -41.2891 -41.2891 -41.2761 -41.2761 -40.8270 -40.8270 -40.8246 -40.8246 -4.6568 -4.6568 -2.1066 -2.1066 1.6144 1.6144 1.8705 1.8705 2.3460 2.3460 2.9837 2.9837 3.8190 3.8190 4.9626 4.9626 5.0086 5.0086 5.6174 5.6174 5.6626 5.6626 6.5810 6.5810 k = 0.2012-0.2265-0.4785 ( 14465 PWs) bands (ev): -41.2891 -41.2891 -41.2761 -41.2761 -40.8270 -40.8270 -40.8246 -40.8246 -4.6108 -4.6108 -2.1765 -2.1765 1.5558 1.5558 1.8855 1.8855 2.3268 2.3268 3.0242 3.0242 3.7862 3.7862 4.9860 4.9860 5.0478 5.0478 5.6428 5.6428 5.6821 5.6821 6.4853 6.4853 k = 0.2086-0.2349-0.4962 ( 14463 PWs) bands (ev): -41.2891 -41.2891 -41.2761 -41.2761 -40.8269 -40.8269 -40.8247 -40.8247 -4.5639 -4.5639 -2.2467 -2.2467 1.4990 1.4990 1.9043 1.9043 2.3012 2.3012 3.0723 3.0723 3.7537 3.7537 5.0067 5.0067 5.0853 5.0853 5.6639 5.6639 5.7079 5.7079 6.3923 6.3923 k = 0.2161-0.2433-0.5140 ( 14461 PWs) bands (ev): -41.2891 -41.2891 -41.2762 -41.2762 -40.8268 -40.8268 -40.8248 -40.8248 -4.5160 -4.5160 -2.3170 -2.3170 1.4444 1.4444 1.9266 1.9266 2.2707 2.2707 3.1267 3.1267 3.7218 3.7218 5.0251 5.0251 5.1201 5.1201 5.6841 5.6841 5.7348 5.7348 6.3048 6.3048 k = 0.2235-0.2516-0.5317 ( 14465 PWs) bands (ev): -41.2890 -41.2890 -41.2762 -41.2762 -40.8268 -40.8268 -40.8249 -40.8249 -4.4674 -4.4674 -2.3871 -2.3871 1.3921 1.3921 1.9521 1.9521 2.2365 2.2365 3.1862 3.1862 3.6905 3.6905 5.0413 5.0413 5.1517 5.1517 5.7059 5.7059 5.7556 5.7556 6.2277 6.2277 k = 0.2310-0.2600-0.5494 ( 14455 PWs) bands (ev): -41.2890 -41.2890 -41.2762 -41.2762 -40.8267 -40.8267 -40.8249 -40.8249 -4.4181 -4.4181 -2.4568 -2.4568 1.3424 1.3424 1.9805 1.9805 2.1997 2.1997 3.2499 3.2499 3.6601 3.6601 5.0552 5.0552 5.1798 5.1798 5.7289 5.7289 5.7625 5.7625 6.1693 6.1693 k = 0.2384-0.2684-0.5671 ( 14461 PWs) bands (ev): -41.2890 -41.2890 -41.2762 -41.2762 -40.8266 -40.8266 -40.8250 -40.8250 -4.3682 -4.3682 -2.5260 -2.5260 1.2954 1.2954 2.0113 2.0113 2.1614 2.1614 3.3171 3.3171 3.6305 3.6305 5.0669 5.0669 5.2043 5.2043 5.7320 5.7320 5.7673 5.7673 6.1394 6.1394 k = 0.2459-0.2768-0.5848 ( 14451 PWs) bands (ev): -41.2890 -41.2890 -41.2762 -41.2762 -40.8266 -40.8266 -40.8251 -40.8251 -4.3178 -4.3178 -2.5946 -2.5946 1.2514 1.2514 2.0427 2.0427 2.1237 2.1237 3.3872 3.3872 3.6021 3.6021 5.0761 5.0761 5.2252 5.2252 5.6868 5.6868 5.7959 5.7959 6.1400 6.1400 k = 0.2533-0.2852-0.6026 ( 14441 PWs) bands (ev): -41.2890 -41.2890 -41.2762 -41.2762 -40.8265 -40.8265 -40.8251 -40.8251 -4.2671 -4.2671 -2.6623 -2.6623 1.2103 1.2103 2.0587 2.0587 2.1030 2.1030 3.4596 3.4596 3.5749 3.5749 5.0825 5.0825 5.2427 5.2427 5.6191 5.6191 5.8302 5.8302 6.1631 6.1631 k = 0.2608-0.2936-0.6203 ( 14441 PWs) bands (ev): -41.2889 -41.2889 -41.2762 -41.2762 -40.8264 -40.8264 -40.8252 -40.8252 -4.2163 -4.2163 -2.7290 -2.7290 1.1725 1.1725 2.0288 2.0288 2.1297 2.1297 3.5307 3.5307 3.5524 3.5524 5.0855 5.0855 5.2573 5.2573 5.5412 5.5412 5.8673 5.8673 6.1992 6.1992 k = 0.2682-0.3020-0.6380 ( 14439 PWs) bands (ev): -41.2889 -41.2889 -41.2762 -41.2762 -40.8263 -40.8263 -40.8253 -40.8253 -4.1654 -4.1654 -2.7946 -2.7946 1.1379 1.1379 1.9886 1.9886 2.1685 2.1685 3.5225 3.5225 3.6126 3.6126 5.0837 5.0837 5.2692 5.2692 5.4607 5.4607 5.9062 5.9062 6.2421 6.2421 k = 0.2757-0.3104-0.6557 ( 14447 PWs) bands (ev): -41.2889 -41.2889 -41.2762 -41.2762 -40.8263 -40.8263 -40.8253 -40.8253 -4.1146 -4.1146 -2.8589 -2.8589 1.1069 1.1069 1.9471 1.9471 2.2103 2.2103 3.4998 3.4998 3.6904 3.6904 5.0744 5.0744 5.2787 5.2787 5.3838 5.3838 5.9461 5.9461 6.2881 6.2881 k = 0.2831-0.3187-0.6735 ( 14445 PWs) bands (ev): -41.2889 -41.2889 -41.2762 -41.2762 -40.8262 -40.8262 -40.8254 -40.8254 -4.0640 -4.0640 -2.9219 -2.9219 1.0793 1.0793 1.9057 1.9057 2.2540 2.2540 3.4785 3.4785 3.7699 3.7699 5.0528 5.0528 5.2841 5.2841 5.3192 5.3192 5.9863 5.9863 6.3348 6.3348 k = 0.2906-0.3271-0.6912 ( 14447 PWs) bands (ev): -41.2889 -41.2889 -41.2762 -41.2762 -40.8262 -40.8262 -40.8255 -40.8255 -4.0139 -4.0139 -2.9834 -2.9834 1.0555 1.0555 1.8647 1.8647 2.2988 2.2988 3.4592 3.4592 3.8506 3.8506 5.0128 5.0128 5.2614 5.2614 5.2985 5.2985 6.0260 6.0260 6.3806 6.3806 k = 0.2980-0.3355-0.7089 ( 14452 PWs) bands (ev): -41.2889 -41.2889 -41.2762 -41.2762 -40.8261 -40.8261 -40.8255 -40.8255 -3.9643 -3.9643 -3.0434 -3.0434 1.0353 1.0353 1.8244 1.8244 2.3445 2.3445 3.4420 3.4420 3.9322 3.9322 4.9533 4.9533 5.2321 5.2321 5.3023 5.3023 6.0646 6.0646 6.4240 6.4240 k = 0.3055-0.3439-0.7266 ( 14452 PWs) bands (ev): -41.2889 -41.2889 -41.2762 -41.2762 -40.8260 -40.8260 -40.8256 -40.8256 -3.9154 -3.9154 -3.1018 -3.1018 1.0189 1.0189 1.7853 1.7853 2.3906 2.3906 3.4273 3.4273 4.0145 4.0145 4.8799 4.8799 5.2153 5.2153 5.3065 5.3065 6.1015 6.1015 6.4636 6.4636 k = 0.3129-0.3523-0.7444 ( 14446 PWs) bands (ev): -41.2889 -41.2889 -41.2763 -41.2763 -40.8260 -40.8260 -40.8257 -40.8257 -3.8674 -3.8674 -3.1584 -3.1584 1.0063 1.0063 1.7475 1.7475 2.4365 2.4365 3.4155 3.4155 4.0971 4.0971 4.7990 4.7990 5.2062 5.2062 5.3102 5.3102 6.1361 6.1361 6.4981 6.4981 k = 0.3204-0.3607-0.7621 ( 14444 PWs) bands (ev): -41.2888 -41.2888 -41.2763 -41.2763 -40.8259 -40.8259 -40.8257 -40.8257 -3.8204 -3.8204 -3.2133 -3.2133 0.9974 0.9974 1.7114 1.7114 2.4818 2.4818 3.4069 3.4069 4.1798 4.1798 4.7147 4.7147 5.2013 5.2013 5.3133 5.3133 6.1680 6.1680 6.5261 6.5261 k = 0.3278-0.3691-0.7798 ( 14450 PWs) bands (ev): -41.2888 -41.2888 -41.2763 -41.2763 -40.8259 -40.8259 -40.8258 -40.8258 -3.7746 -3.7746 -3.2663 -3.2663 0.9921 0.9921 1.6773 1.6773 2.5259 2.5259 3.4021 3.4021 4.2620 4.2620 4.6292 4.6292 5.1988 5.1988 5.3157 5.3157 6.1968 6.1968 6.5463 6.5463 k = 0.3353-0.3775-0.7975 ( 14454 PWs) bands (ev): -41.2888 -41.2888 -41.2763 -41.2763 -40.8258 -40.8258 -40.8258 -40.8258 -3.7301 -3.7301 -3.3175 -3.3175 0.9903 0.9903 1.6454 1.6454 2.5681 2.5681 3.4014 3.4014 4.3428 4.3428 4.5441 4.5441 5.1979 5.1979 5.3176 5.3176 6.2222 6.2222 6.5574 6.5574 k = 0.3427-0.3859-0.8152 ( 14438 PWs) bands (ev): -41.2888 -41.2888 -41.2763 -41.2763 -40.8259 -40.8259 -40.8257 -40.8257 -3.6870 -3.6870 -3.3666 -3.3666 0.9917 0.9917 1.6164 1.6164 2.6077 2.6077 3.4055 3.4055 4.4133 4.4133 4.4684 4.4684 5.1984 5.1984 5.3188 5.3188 6.2441 6.2441 6.5582 6.5582 k = 0.3502-0.3942-0.8330 ( 14440 PWs) bands (ev): -41.2888 -41.2888 -41.2763 -41.2763 -40.8259 -40.8259 -40.8257 -40.8257 -3.6456 -3.6456 -3.4138 -3.4138 0.9959 0.9959 1.5907 1.5907 2.6442 2.6442 3.4148 3.4148 4.3658 4.3658 4.5094 4.5094 5.2003 5.2003 5.3193 5.3193 6.2623 6.2623 6.5480 6.5480 k = 0.6498-0.2042-0.7127 ( 14440 PWs) bands (ev): -41.2888 -41.2888 -41.2763 -41.2763 -40.8259 -40.8259 -40.8257 -40.8257 -3.6456 -3.6456 -3.4138 -3.4138 0.9959 0.9959 1.5907 1.5907 2.6442 2.6442 3.4148 3.4148 4.3658 4.3658 4.5094 4.5094 5.2003 5.2003 5.3193 5.3193 6.2623 6.2623 6.5480 6.5480 k = 0.6423-0.1845-0.7127 ( 14438 PWs) bands (ev): -41.2888 -41.2888 -41.2763 -41.2763 -40.8260 -40.8260 -40.8256 -40.8256 -3.6056 -3.6056 -3.4591 -3.4591 1.0024 1.0024 1.5688 1.5688 2.6770 2.6770 3.4298 3.4298 4.2827 4.2827 4.5838 4.5838 5.2042 5.2042 5.3192 5.3192 6.2768 6.2768 6.5262 6.5262 k = 0.6348-0.1648-0.7127 ( 14426 PWs) bands (ev): -41.2888 -41.2888 -41.2763 -41.2763 -40.8260 -40.8260 -40.8256 -40.8256 -3.5675 -3.5675 -3.5023 -3.5023 1.0106 1.0106 1.5516 1.5516 2.7056 2.7056 3.4507 3.4507 4.1988 4.1988 4.6554 4.6554 5.2109 5.2109 5.3183 5.3183 6.2877 6.2877 6.4934 6.4934 k = 0.6273-0.1451-0.7127 ( 14416 PWs) bands (ev): -41.2888 -41.2888 -41.2763 -41.2763 -40.8261 -40.8261 -40.8256 -40.8256 -3.5441 -3.5441 -3.5306 -3.5306 1.0195 1.0195 1.5401 1.5401 2.7298 2.7298 3.4776 3.4776 4.1154 4.1154 4.7214 4.7214 5.2218 5.2218 5.3166 5.3166 6.2950 6.2950 6.4506 6.4506 k = 0.6198-0.1254-0.7127 ( 14422 PWs) bands (ev): -41.2888 -41.2888 -41.2763 -41.2763 -40.8261 -40.8261 -40.8255 -40.8255 -3.5825 -3.5825 -3.4968 -3.4968 1.0282 1.0282 1.5352 1.5352 2.7495 2.7495 3.5101 3.5101 4.0325 4.0325 4.7791 4.7791 5.2383 5.2383 5.3141 5.3141 6.2987 6.2987 6.3998 6.3998 k = 0.6124-0.1057-0.7127 ( 14418 PWs) bands (ev): -41.2887 -41.2887 -41.2764 -41.2764 -40.8261 -40.8261 -40.8255 -40.8255 -3.6191 -3.6191 -3.4646 -3.4646 1.0356 1.0356 1.5380 1.5380 2.7652 2.7652 3.5476 3.5476 3.9501 3.9501 4.8263 4.8263 5.2618 5.2618 5.3115 5.3115 6.2982 6.2982 6.3443 6.3443 k = 0.6049-0.0860-0.7127 ( 14426 PWs) bands (ev): -41.2887 -41.2887 -41.2764 -41.2764 -40.8262 -40.8262 -40.8254 -40.8254 -3.6535 -3.6535 -3.4346 -3.4346 1.0410 1.0410 1.5490 1.5490 2.7772 2.7772 3.5893 3.5893 3.8683 3.8683 4.8613 4.8613 5.2877 5.2877 5.3140 5.3140 6.2742 6.2742 6.3059 6.3059 k = 0.5974-0.0663-0.7127 ( 14430 PWs) bands (ev): -41.2887 -41.2887 -41.2764 -41.2764 -40.8262 -40.8262 -40.8254 -40.8254 -3.6857 -3.6857 -3.4066 -3.4066 1.0438 1.0438 1.5687 1.5687 2.7860 2.7860 3.6339 3.6339 3.7873 3.7873 4.8838 4.8838 5.2925 5.2925 5.3448 5.3448 6.2158 6.2158 6.2986 6.2986 k = 0.5899-0.0465-0.7127 ( 14422 PWs) bands (ev): -41.2887 -41.2887 -41.2764 -41.2764 -40.8262 -40.8262 -40.8254 -40.8254 -3.7155 -3.7155 -3.3808 -3.3808 1.0440 1.0440 1.5970 1.5970 2.7923 2.7923 3.6738 3.6738 3.7138 3.7138 4.8952 4.8952 5.2864 5.2864 5.3914 5.3914 6.1556 6.1556 6.2926 6.2926 k = 0.5824-0.0268-0.7127 ( 14428 PWs) bands (ev): -41.2887 -41.2887 -41.2764 -41.2764 -40.8263 -40.8263 -40.8253 -40.8253 -3.7430 -3.7430 -3.3572 -3.3572 1.0417 1.0417 1.6333 1.6333 2.7965 2.7965 3.6192 3.6192 3.7367 3.7367 4.8976 4.8976 5.2778 5.2778 5.4426 5.4426 6.0987 6.0987 6.2856 6.2856 k = 0.5749-0.0071-0.7127 ( 14426 PWs) bands (ev): -41.2887 -41.2887 -41.2764 -41.2764 -40.8263 -40.8263 -40.8253 -40.8253 -3.7682 -3.7682 -3.3358 -3.3358 1.0375 1.0375 1.6768 1.6768 2.7992 2.7992 3.5390 3.5390 3.7859 3.7859 4.8932 4.8932 5.2674 5.2674 5.4942 5.4942 6.0476 6.0476 6.2777 6.2777 k = 0.5674 0.0126-0.7127 ( 14432 PWs) bands (ev): -41.2887 -41.2887 -41.2764 -41.2764 -40.8263 -40.8263 -40.8253 -40.8253 -3.7911 -3.7911 -3.3165 -3.3165 1.0320 1.0320 1.7264 1.7264 2.8007 2.8007 3.4582 3.4582 3.8358 3.8358 4.8839 4.8839 5.2558 5.2558 5.5427 5.5427 6.0047 6.0047 6.2693 6.2693 k = 0.5599 0.0323-0.7127 ( 14426 PWs) bands (ev): -41.2887 -41.2887 -41.2764 -41.2764 -40.8263 -40.8263 -40.8253 -40.8253 -3.8116 -3.8116 -3.2993 -3.2993 1.0258 1.0258 1.7809 1.7809 2.8013 2.8013 3.3777 3.3777 3.8849 3.8849 4.8713 4.8713 5.2430 5.2430 5.5848 5.5848 5.9725 5.9725 6.2607 6.2607 k = 0.5524 0.0520-0.7127 ( 14428 PWs) bands (ev): -41.2887 -41.2887 -41.2764 -41.2764 -40.8264 -40.8264 -40.8252 -40.8252 -3.8297 -3.8297 -3.2842 -3.2842 1.0193 1.0193 1.8390 1.8390 2.8014 2.8014 3.2981 3.2981 3.9319 3.9319 4.8567 4.8567 5.2295 5.2295 5.6171 5.6171 5.9530 5.9530 6.2524 6.2524 k = 0.5449 0.0717-0.7127 ( 14440 PWs) bands (ev): -41.2887 -41.2887 -41.2764 -41.2764 -40.8264 -40.8264 -40.8252 -40.8252 -3.8454 -3.8454 -3.2713 -3.2713 1.0130 1.0130 1.8992 1.8992 2.8011 2.8011 3.2204 3.2204 3.9758 3.9758 4.8414 4.8414 5.2157 5.2157 5.6376 5.6376 5.9472 5.9472 6.2446 6.2446 k = 0.5375 0.0914-0.7127 ( 14442 PWs) bands (ev): -41.2887 -41.2887 -41.2764 -41.2764 -40.8264 -40.8264 -40.8252 -40.8252 -3.8587 -3.8587 -3.2603 -3.2603 1.0072 1.0072 1.9597 1.9597 2.8007 2.8007 3.1458 3.1458 4.0156 4.0156 4.8264 4.8264 5.2022 5.2022 5.6470 5.6470 5.9531 5.9531 6.2377 6.2377 k = 0.5300 0.1112-0.7127 ( 14446 PWs) bands (ev): -41.2887 -41.2887 -41.2764 -41.2764 -40.8264 -40.8264 -40.8252 -40.8252 -3.8696 -3.8696 -3.2514 -3.2514 1.0021 1.0021 2.0180 2.0180 2.8003 2.8003 3.0762 3.0762 4.0502 4.0502 4.8128 4.8128 5.1896 5.1896 5.6487 5.6487 5.9662 5.9662 6.2319 6.2319 k = 0.5225 0.1309-0.7127 ( 14436 PWs) bands (ev): -41.2887 -41.2887 -41.2764 -41.2764 -40.8264 -40.8264 -40.8252 -40.8252 -3.8781 -3.8781 -3.2446 -3.2446 0.9980 0.9980 2.0711 2.0711 2.8000 2.8000 3.0146 3.0146 4.0785 4.0785 4.8013 4.8013 5.1787 5.1787 5.6464 5.6464 5.9813 5.9813 6.2273 6.2273 k = 0.5150 0.1506-0.7127 ( 14444 PWs) bands (ev): -41.2887 -41.2887 -41.2764 -41.2764 -40.8264 -40.8264 -40.8252 -40.8252 -3.8841 -3.8841 -3.2397 -3.2397 0.9950 0.9950 2.1148 2.1148 2.7999 2.7999 2.9648 2.9648 4.0996 4.0996 4.7927 4.7927 5.1703 5.1703 5.6431 5.6431 5.9946 5.9946 6.2240 6.2240 k = 0.5075 0.1703-0.7127 ( 14434 PWs) bands (ev): -41.2887 -41.2887 -41.2764 -41.2764 -40.8264 -40.8264 -40.8252 -40.8252 -3.8878 -3.8878 -3.2367 -3.2367 0.9931 0.9931 2.1441 2.1441 2.8001 2.8001 2.9316 2.9316 4.1126 4.1126 4.7873 4.7873 5.1649 5.1649 5.6406 5.6406 6.0034 6.0034 6.2221 6.2221 k = 0.5000 0.1900-0.7127 ( 14442 PWs) bands (ev): -41.2887 -41.2887 -41.2764 -41.2764 -40.8264 -40.8264 -40.8252 -40.8252 -3.8890 -3.8890 -3.2357 -3.2357 0.9925 0.9925 2.1545 2.1545 2.8002 2.8002 2.9199 2.9199 4.1170 4.1170 4.7854 4.7854 5.1631 5.1631 5.6397 5.6397 6.0065 6.0065 6.2214 6.2214 k = 0.5000 0.1900-0.7127 ( 14442 PWs) bands (ev): -41.2887 -41.2887 -41.2764 -41.2764 -40.8264 -40.8264 -40.8252 -40.8252 -3.8890 -3.8890 -3.2357 -3.2357 0.9925 0.9925 2.1545 2.1545 2.8002 2.8002 2.9199 2.9199 4.1170 4.1170 4.7854 4.7854 5.1631 5.1631 5.6397 5.6397 6.0065 6.0065 6.2214 6.2214 k = 0.5150 0.1957-0.7007 ( 14438 PWs) bands (ev): -41.2887 -41.2887 -41.2764 -41.2764 -40.8264 -40.8264 -40.8252 -40.8252 -3.8903 -3.8903 -3.2344 -3.2344 0.9934 0.9934 2.1537 2.1537 2.7919 2.7919 2.9294 2.9294 4.1194 4.1194 4.7738 4.7738 5.1702 5.1702 5.6419 5.6419 6.0071 6.0071 6.2205 6.2205 k = 0.5300 0.2014-0.6886 ( 14425 PWs) bands (ev): -41.2887 -41.2887 -41.2764 -41.2764 -40.8264 -40.8264 -40.8252 -40.8252 -3.8940 -3.8940 -3.2304 -3.2304 0.9961 0.9961 2.1515 2.1515 2.7723 2.7723 2.9528 2.9528 4.1266 4.1266 4.7420 4.7420 5.1883 5.1883 5.6485 5.6485 6.0092 6.0092 6.2179 6.2179 k = 0.5449 0.2071-0.6766 ( 14419 PWs) bands (ev): -41.2887 -41.2887 -41.2764 -41.2764 -40.8264 -40.8264 -40.8252 -40.8252 -3.9003 -3.9003 -3.2237 -3.2237 1.0006 1.0006 2.1477 2.1477 2.7482 2.7482 2.9831 2.9831 4.1386 4.1386 4.6964 4.6964 5.2113 5.2113 5.6589 5.6589 6.0127 6.0127 6.2135 6.2135 k = 0.5599 0.2128-0.6646 ( 14421 PWs) bands (ev): -41.2887 -41.2887 -41.2764 -41.2764 -40.8264 -40.8264 -40.8252 -40.8252 -3.9090 -3.9090 -3.2145 -3.2145 1.0068 1.0068 2.1426 2.1426 2.7231 2.7231 3.0168 3.0168 4.1551 4.1551 4.6424 4.6424 5.2337 5.2337 5.6723 5.6723 6.0176 6.0176 6.2074 6.2074 k = 0.5749 0.2185-0.6525 ( 14429 PWs) bands (ev): -41.2887 -41.2887 -41.2764 -41.2764 -40.8265 -40.8265 -40.8252 -40.8252 -3.9200 -3.9200 -3.2026 -3.2026 1.0146 1.0146 2.1363 2.1363 2.6985 2.6985 3.0525 3.0525 4.1761 4.1761 4.5839 4.5839 5.2524 5.2524 5.6871 5.6871 6.0240 6.0240 6.1999 6.1999 k = 0.5899 0.2242-0.6405 ( 14430 PWs) bands (ev): -41.2887 -41.2887 -41.2764 -41.2764 -40.8265 -40.8265 -40.8251 -40.8251 -3.9332 -3.9332 -3.1882 -3.1882 1.0240 1.0240 2.1289 2.1289 2.6750 2.6750 3.0894 3.0894 4.2012 4.2012 4.5235 4.5235 5.2658 5.2658 5.7009 5.7009 6.0319 6.0319 6.1910 6.1910 k = 0.6049 0.2298-0.6285 ( 14430 PWs) bands (ev): -41.2887 -41.2887 -41.2764 -41.2764 -40.8265 -40.8265 -40.8251 -40.8251 -3.9486 -3.9486 -3.1713 -3.1713 1.0346 1.0346 2.1205 2.1205 2.6530 2.6530 3.1270 3.1270 4.2303 4.2303 4.4630 4.4630 5.2739 5.2739 5.7109 5.7109 6.0413 6.0413 6.1811 6.1811 k = 0.6198 0.2355-0.6165 ( 14428 PWs) bands (ev): -41.2887 -41.2887 -41.2764 -41.2764 -40.8265 -40.8265 -40.8251 -40.8251 -3.9661 -3.9661 -3.1519 -3.1519 1.0466 1.0466 2.1114 2.1114 2.6327 2.6327 3.1647 3.1647 4.2627 4.2627 4.4039 4.4039 5.2769 5.2769 5.7144 5.7144 6.0521 6.0521 6.1705 6.1705 k = 0.6348 0.2412-0.6044 ( 14427 PWs) bands (ev): -41.2887 -41.2887 -41.2764 -41.2764 -40.8265 -40.8265 -40.8251 -40.8251 -3.9854 -3.9854 -3.1302 -3.1302 1.0596 1.0596 2.1018 2.1018 2.6144 2.6144 3.2023 3.2023 4.2962 4.2962 4.3491 4.3491 5.2755 5.2755 5.7088 5.7088 6.0639 6.0639 6.1600 6.1600 k = 0.6498 0.2469-0.5924 ( 14431 PWs) bands (ev): -41.2887 -41.2887 -41.2764 -41.2764 -40.8265 -40.8265 -40.8251 -40.8251 -4.0065 -4.0065 -3.1061 -3.1061 1.0735 1.0735 2.0917 2.0917 2.5981 2.5981 3.2392 3.2392 4.2864 4.2864 4.3439 4.3439 5.2701 5.2701 5.6923 5.6923 6.0757 6.0757 6.1510 6.1510 k = 0.6498 0.2469-0.5924 ( 14431 PWs) bands (ev): -41.2887 -41.2887 -41.2764 -41.2764 -40.8265 -40.8265 -40.8251 -40.8251 -4.0065 -4.0065 -3.1061 -3.1061 1.0735 1.0735 2.0917 2.0917 2.5981 2.5981 3.2392 3.2392 4.2864 4.2864 4.3439 4.3439 5.2701 5.2701 5.6923 5.6923 6.0757 6.0757 6.1510 6.1510 k = 0.6455 0.2453-0.5720 ( 14439 PWs) bands (ev): -41.2887 -41.2887 -41.2764 -41.2764 -40.8266 -40.8266 -40.8250 -40.8250 -4.0259 -4.0259 -3.0897 -3.0897 1.0655 1.0655 2.1033 2.1033 2.6022 2.6022 3.2766 3.2766 4.2704 4.2704 4.3438 4.3438 5.2988 5.2988 5.6818 5.6818 6.0776 6.0776 6.1493 6.1493 k = 0.6413 0.2437-0.5517 ( 14430 PWs) bands (ev): -41.2887 -41.2887 -41.2765 -41.2765 -40.8266 -40.8266 -40.8250 -40.8250 -4.0529 -4.0529 -3.0646 -3.0646 1.0588 1.0588 2.1172 2.1172 2.6080 2.6080 3.3146 3.3146 4.2527 4.2527 4.3446 4.3446 5.3231 5.3231 5.6727 5.6727 6.0404 6.0404 6.1896 6.1896 k = 0.6370 0.2420-0.5313 ( 14438 PWs) bands (ev): -41.2887 -41.2887 -41.2765 -41.2765 -40.8267 -40.8267 -40.8249 -40.8249 -4.0860 -4.0860 -3.0327 -3.0327 1.0538 1.0538 2.1335 2.1335 2.6152 2.6152 3.3531 3.3531 4.2338 4.2338 4.3462 4.3462 5.3436 5.3436 5.6645 5.6645 5.9910 5.9910 6.2453 6.2453 k = 0.6327 0.2404-0.5110 ( 14444 PWs) bands (ev): -41.2887 -41.2887 -41.2765 -41.2765 -40.8267 -40.8267 -40.8249 -40.8249 -4.1236 -4.1236 -2.9954 -2.9954 1.0507 1.0507 2.1521 2.1521 2.6236 2.6236 3.3921 3.3921 4.2140 4.2140 4.3485 4.3485 5.3611 5.3611 5.6570 5.6570 5.9363 5.9363 6.3093 6.3093 k = 0.6284 0.2388-0.4906 ( 14434 PWs) bands (ev): -41.2887 -41.2887 -41.2765 -41.2765 -40.8268 -40.8268 -40.8248 -40.8248 -4.1645 -4.1645 -2.9543 -2.9543 1.0497 1.0497 2.1730 2.1730 2.6332 2.6332 3.4316 3.4316 4.1937 4.1937 4.3515 4.3515 5.3764 5.3764 5.6498 5.6498 5.8783 5.8783 6.3789 6.3789 k = 0.6241 0.2372-0.4702 ( 14431 PWs) bands (ev): -41.2887 -41.2887 -41.2765 -41.2765 -40.8268 -40.8268 -40.8248 -40.8248 -4.2076 -4.2076 -2.9105 -2.9105 1.0513 1.0513 2.1962 2.1962 2.6435 2.6435 3.4713 3.4713 4.1733 4.1733 4.3549 4.3549 5.3900 5.3900 5.6428 5.6428 5.8181 5.8181 6.4520 6.4520 k = 0.6198 0.2355-0.4499 ( 14429 PWs) bands (ev): -41.2887 -41.2887 -41.2765 -41.2765 -40.8269 -40.8269 -40.8247 -40.8247 -4.2520 -4.2520 -2.8651 -2.8651 1.0556 1.0556 2.2217 2.2217 2.6545 2.6545 3.5114 3.5114 4.1533 4.1533 4.3588 4.3588 5.4022 5.4022 5.6358 5.6358 5.7566 5.7566 6.5269 6.5269 k = 0.6156 0.2339-0.4295 ( 14443 PWs) bands (ev): -41.2887 -41.2887 -41.2766 -41.2766 -40.8270 -40.8270 -40.8246 -40.8246 -4.2970 -4.2970 -2.8189 -2.8189 1.0628 1.0628 2.2494 2.2494 2.6661 2.6661 3.5515 3.5515 4.1340 4.1340 4.3630 4.3630 5.4130 5.4130 5.6276 5.6276 5.6955 5.6955 6.6015 6.6015 k = 0.6113 0.2323-0.4091 ( 14451 PWs) bands (ev): -41.2887 -41.2887 -41.2766 -41.2766 -40.8270 -40.8270 -40.8246 -40.8246 -4.3422 -4.3422 -2.7725 -2.7725 1.0732 1.0732 2.2794 2.2794 2.6780 2.6780 3.5916 3.5916 4.1159 4.1159 4.3675 4.3675 5.4218 5.4218 5.6099 5.6099 5.6437 5.6437 6.6739 6.6739 k = 0.6070 0.2307-0.3888 ( 14445 PWs) bands (ev): -41.2887 -41.2887 -41.2766 -41.2766 -40.8271 -40.8271 -40.8245 -40.8245 -4.3871 -4.3871 -2.7265 -2.7265 1.0868 1.0868 2.3117 2.3117 2.6903 2.6903 3.6314 3.6314 4.0994 4.0994 4.3722 4.3722 5.4277 5.4277 5.5597 5.5597 5.6252 5.6252 6.7420 6.7420 k = 0.6027 0.2290-0.3684 ( 14439 PWs) bands (ev): -41.2887 -41.2887 -41.2766 -41.2766 -40.8272 -40.8272 -40.8244 -40.8244 -4.4314 -4.4314 -2.6814 -2.6814 1.1039 1.1039 2.3461 2.3461 2.7028 2.7028 3.6708 3.6708 4.0849 4.0849 4.3770 4.3770 5.4269 5.4269 5.5028 5.5028 5.6174 5.6174 6.8039 6.8039 k = 0.5984 0.2274-0.3481 ( 14434 PWs) bands (ev): -41.2887 -41.2887 -41.2766 -41.2766 -40.8272 -40.8272 -40.8244 -40.8244 -4.4748 -4.4748 -2.6374 -2.6374 1.1245 1.1245 2.3827 2.3827 2.7155 2.7155 3.7092 3.7092 4.0730 4.0730 4.3818 4.3818 5.4036 5.4036 5.4638 5.4638 5.6108 5.6108 6.8580 6.8580 k = 0.5942 0.2258-0.3277 ( 14427 PWs) bands (ev): -41.2887 -41.2887 -41.2766 -41.2766 -40.8273 -40.8273 -40.8243 -40.8243 -4.5172 -4.5172 -2.5951 -2.5951 1.1485 1.1485 2.4214 2.4214 2.7285 2.7285 3.7464 3.7464 4.0643 4.0643 4.3865 4.3865 5.3500 5.3500 5.4511 5.4511 5.6042 5.6042 6.9031 6.9031 k = 0.5899 0.2242-0.3073 ( 14433 PWs) bands (ev): -41.2886 -41.2886 -41.2767 -41.2767 -40.8273 -40.8273 -40.8242 -40.8242 -4.5583 -4.5583 -2.5545 -2.5545 1.1760 1.1760 2.4622 2.4622 2.7419 2.7419 3.7816 3.7816 4.0593 4.0593 4.3910 4.3910 5.2876 5.2876 5.4427 5.4427 5.5967 5.5967 6.9392 6.9392 k = 0.5856 0.2225-0.2870 ( 14433 PWs) bands (ev): -41.2886 -41.2886 -41.2767 -41.2767 -40.8274 -40.8274 -40.8242 -40.8242 -4.5981 -4.5981 -2.5159 -2.5159 1.2069 1.2069 2.5051 2.5051 2.7558 2.7558 3.8141 3.8141 4.0589 4.0589 4.3952 4.3952 5.2231 5.2231 5.4312 5.4312 5.5880 5.5880 6.9673 6.9673 k = 0.5813 0.2209-0.2666 ( 14434 PWs) bands (ev): -41.2886 -41.2886 -41.2767 -41.2767 -40.8275 -40.8275 -40.8241 -40.8241 -4.6363 -4.6363 -2.4795 -2.4795 1.2408 1.2408 2.5499 2.5499 2.7704 2.7704 3.8429 3.8429 4.0640 4.0640 4.3990 4.3990 5.1580 5.1580 5.4144 5.4144 5.5779 5.5779 6.9894 6.9894 k = 0.5770 0.2193-0.2462 ( 14458 PWs) bands (ev): -41.2887 -41.2887 -41.2767 -41.2767 -40.8275 -40.8275 -40.8240 -40.8240 -4.6730 -4.6730 -2.4454 -2.4454 1.2777 1.2777 2.5967 2.5967 2.7860 2.7860 3.8672 3.8672 4.0752 4.0752 4.4023 4.4023 5.0927 5.0927 5.3907 5.3907 5.5664 5.5664 7.0081 7.0081 k = 0.5728 0.2177-0.2259 ( 14458 PWs) bands (ev): -41.2886 -41.2886 -41.2767 -41.2767 -40.8276 -40.8276 -40.8240 -40.8240 -4.7080 -4.7080 -2.4135 -2.4135 1.3170 1.3170 2.6452 2.6452 2.8030 2.8030 3.8868 3.8868 4.0926 4.0926 4.4049 4.4049 5.0275 5.0275 5.3587 5.3587 5.5540 5.5540 7.0260 7.0260 k = 0.5685 0.2160-0.2055 ( 14467 PWs) bands (ev): -41.2886 -41.2886 -41.2768 -41.2768 -40.8276 -40.8276 -40.8239 -40.8239 -4.7412 -4.7412 -2.3840 -2.3840 1.3585 1.3585 2.6955 2.6955 2.8219 2.8219 3.9022 3.9022 4.1154 4.1154 4.4067 4.4067 4.9624 4.9624 5.3175 5.3175 5.5414 5.5414 7.0453 7.0453 k = 0.5642 0.2144-0.1852 ( 14467 PWs) bands (ev): -41.2886 -41.2886 -41.2768 -41.2768 -40.8277 -40.8277 -40.8239 -40.8239 -4.7727 -4.7727 -2.3569 -2.3569 1.4015 1.4015 2.7473 2.7473 2.8433 2.8433 3.9145 3.9145 4.1423 4.1423 4.4074 4.4074 4.8978 4.8978 5.2665 5.2665 5.5291 5.5291 7.0679 7.0679 k = 0.5599 0.2128-0.1648 ( 14465 PWs) bands (ev): -41.2886 -41.2886 -41.2768 -41.2768 -40.8277 -40.8277 -40.8238 -40.8238 -4.8023 -4.8023 -2.3320 -2.3320 1.4454 1.4454 2.8000 2.8000 2.8681 2.8681 3.9246 3.9246 4.1718 4.1718 4.4068 4.4068 4.8339 4.8339 5.2059 5.2059 5.5172 5.5172 7.0947 7.0947 k = 0.5556 0.2111-0.1444 ( 14471 PWs) bands (ev): -41.2886 -41.2886 -41.2768 -41.2768 -40.8278 -40.8278 -40.8238 -40.8238 -4.8300 -4.8300 -2.3095 -2.3095 1.4896 1.4896 2.8526 2.8526 2.8979 2.8979 3.9336 3.9336 4.2026 4.2026 4.4042 4.4042 4.7714 4.7714 5.1364 5.1364 5.5058 5.5058 7.1263 7.1263 k = 0.5514 0.2095-0.1241 ( 14472 PWs) bands (ev): -41.2887 -41.2887 -41.2768 -41.2768 -40.8278 -40.8278 -40.8237 -40.8237 -4.8558 -4.8558 -2.2892 -2.2892 1.5334 1.5334 2.9016 2.9016 2.9366 2.9366 3.9418 3.9418 4.2338 4.2338 4.3989 4.3989 4.7111 4.7111 5.0590 5.0590 5.4951 5.4951 7.1626 7.1626 k = 0.5471 0.2079-0.1037 ( 14472 PWs) bands (ev): -41.2887 -41.2887 -41.2768 -41.2768 -40.8278 -40.8278 -40.8237 -40.8237 -4.8796 -4.8796 -2.2709 -2.2709 1.5760 1.5760 2.9449 2.9449 2.9866 2.9866 3.9496 3.9496 4.2642 4.2642 4.3895 4.3895 4.6548 4.6548 4.9749 4.9749 5.4849 5.4849 7.2033 7.2033 k = 0.5428 0.2063-0.0833 ( 14474 PWs) bands (ev): -41.2887 -41.2887 -41.2768 -41.2768 -40.8279 -40.8279 -40.8237 -40.8237 -4.9014 -4.9014 -2.2547 -2.2547 1.6168 1.6168 2.9873 2.9873 3.0435 3.0435 3.9571 3.9571 4.2924 4.2924 4.3746 4.3746 4.6046 4.6046 4.8854 4.8854 5.4751 5.4751 7.2477 7.2477 k = 0.5385 0.2046-0.0630 ( 14470 PWs) bands (ev): -41.2887 -41.2887 -41.2769 -41.2769 -40.8279 -40.8279 -40.8236 -40.8236 -4.9213 -4.9213 -2.2405 -2.2405 1.6550 1.6550 3.0328 3.0328 3.1035 3.1035 3.9642 3.9642 4.3126 4.3126 4.3568 4.3568 4.5637 4.5637 4.7921 4.7921 5.4659 5.4659 7.2951 7.2951 k = 0.5342 0.2030-0.0426 ( 14472 PWs) bands (ev): -41.2887 -41.2887 -41.2769 -41.2769 -40.8279 -40.8279 -40.8236 -40.8236 -4.9390 -4.9390 -2.2280 -2.2280 1.6901 1.6901 3.0825 3.0825 3.1652 3.1652 3.9707 3.9707 4.2978 4.2978 4.3608 4.3608 4.5335 4.5335 4.6967 4.6967 5.4573 5.4573 7.3445 7.3445 k = 0.5300 0.2014-0.0223 ( 14476 PWs) bands (ev): -41.2887 -41.2887 -41.2769 -41.2769 -40.8280 -40.8280 -40.8236 -40.8236 -4.9548 -4.9548 -2.2173 -2.2173 1.7215 1.7215 3.1366 3.1366 3.2282 3.2282 3.9765 3.9765 4.2552 4.2552 4.3795 4.3795 4.5123 4.5123 4.6021 4.6021 5.4493 5.4493 7.3947 7.3947 k = 0.5257 0.1998-0.0019 ( 14462 PWs) bands (ev): -41.2887 -41.2887 -41.2769 -41.2769 -40.8280 -40.8280 -40.8235 -40.8235 -4.9684 -4.9684 -2.2082 -2.2082 1.7490 1.7490 3.1943 3.1943 3.2920 3.2920 3.9812 3.9812 4.2037 4.2037 4.3927 4.3927 4.4900 4.4900 4.5216 4.5216 5.4421 5.4421 7.4446 7.4446 k = 0.5214 0.1981 0.0185 ( 14486 PWs) bands (ev): -41.2887 -41.2887 -41.2769 -41.2769 -40.8280 -40.8280 -40.8235 -40.8235 -4.9800 -4.9800 -2.2007 -2.2007 1.7724 1.7724 3.2545 3.2545 3.3564 3.3564 3.9841 3.9841 4.1488 4.1488 4.3680 4.3680 4.4529 4.4529 4.4982 4.4982 5.4356 5.4356 7.4925 7.4925 k = 0.5171 0.1965 0.0388 ( 14470 PWs) bands (ev): -41.2887 -41.2887 -41.2769 -41.2769 -40.8280 -40.8280 -40.8235 -40.8235 -4.9895 -4.9895 -2.1946 -2.1946 1.7915 1.7915 3.3148 3.3148 3.4208 3.4208 3.9844 3.9844 4.0941 4.0941 4.2927 4.2927 4.4546 4.4546 4.4914 4.4914 5.4302 5.4302 7.5366 7.5366 k = 0.5128 0.1949 0.0592 ( 14471 PWs) bands (ev): -41.2887 -41.2887 -41.2769 -41.2769 -40.8280 -40.8280 -40.8235 -40.8235 -4.9969 -4.9969 -2.1900 -2.1900 1.8063 1.8063 3.3718 3.3718 3.4840 3.4840 3.9795 3.9795 4.0434 4.0434 4.2147 4.2147 4.4639 4.4639 4.4878 4.4878 5.4258 5.4258 7.5744 7.5744 k = 0.5086 0.1933 0.0796 ( 14479 PWs) bands (ev): -41.2887 -41.2887 -41.2769 -41.2769 -40.8280 -40.8280 -40.8235 -40.8235 -5.0022 -5.0022 -2.1867 -2.1867 1.8168 1.8168 3.4203 3.4203 3.5429 3.5429 3.9641 3.9641 4.0034 4.0034 4.1514 4.1514 4.4712 4.4712 4.4864 4.4864 5.4225 5.4225 7.6021 7.6021 k = 0.5043 0.1916 0.0999 ( 14482 PWs) bands (ev): -41.2887 -41.2887 -41.2769 -41.2769 -40.8280 -40.8280 -40.8235 -40.8235 -5.0053 -5.0053 -2.1848 -2.1848 1.8231 1.8231 3.4538 3.4538 3.5893 3.5893 3.9389 3.9389 3.9801 3.9801 4.1126 4.1126 4.4749 4.4749 4.4867 4.4867 5.4205 5.4205 7.6158 7.6158 k = 0.5000 0.1900 0.1203 ( 14486 PWs) bands (ev): -41.2887 -41.2887 -41.2769 -41.2769 -40.8280 -40.8280 -40.8235 -40.8235 -5.0064 -5.0064 -2.1841 -2.1841 1.8252 1.8252 3.4660 3.4660 3.6081 3.6081 3.9259 3.9259 3.9719 3.9719 4.1004 4.1004 4.4758 4.4758 4.4871 4.4871 5.4199 5.4199 7.6187 7.6187 k = 0.5000-0.5629-0.3563 ( 14410 PWs) bands (ev): -41.2890 -41.2890 -41.2762 -41.2762 -40.8264 -40.8264 -40.8252 -40.8252 -4.2671 -4.2671 -2.7098 -2.7098 1.7681 1.7681 1.8393 1.8393 1.9226 1.9226 3.4643 3.4643 4.2185 4.2185 4.5051 4.5051 4.8945 4.8945 5.1777 5.1777 5.9889 5.9889 6.2038 6.2038 k = 0.5166-0.5523-0.3497 ( 14417 PWs) bands (ev): -41.2890 -41.2890 -41.2762 -41.2762 -40.8264 -40.8264 -40.8252 -40.8252 -4.2660 -4.2660 -2.7117 -2.7117 1.7461 1.7461 1.8497 1.8497 1.9354 1.9354 3.4633 3.4633 4.2097 4.2097 4.5184 4.5184 4.8972 4.8972 5.1723 5.1723 5.9894 5.9894 6.2044 6.2044 k = 0.5333-0.5418-0.3430 ( 14420 PWs) bands (ev): -41.2890 -41.2890 -41.2762 -41.2762 -40.8264 -40.8264 -40.8252 -40.8252 -4.2627 -4.2627 -2.7172 -2.7172 1.7032 1.7032 1.8620 1.8620 1.9695 1.9695 3.4601 3.4601 4.1878 4.1878 4.5538 4.5538 4.9054 4.9054 5.1561 5.1561 5.9907 5.9907 6.2059 6.2059 k = 0.5499-0.5312-0.3363 ( 14418 PWs) bands (ev): -41.2889 -41.2889 -41.2762 -41.2762 -40.8264 -40.8264 -40.8252 -40.8252 -4.2573 -4.2573 -2.7263 -2.7263 1.6552 1.6552 1.8707 1.8707 2.0147 2.0147 3.4548 3.4548 4.1600 4.1600 4.6035 4.6035 4.9192 4.9192 5.1302 5.1302 5.9930 5.9930 6.2080 6.2080 k = 0.5666-0.5207-0.3296 ( 14432 PWs) bands (ev): -41.2889 -41.2889 -41.2762 -41.2762 -40.8264 -40.8264 -40.8252 -40.8252 -4.2497 -4.2497 -2.7389 -2.7389 1.6060 1.6060 1.8786 1.8786 2.0639 2.0639 3.4475 3.4475 4.1319 4.1319 4.6612 4.6612 4.9391 4.9391 5.0957 5.0957 5.9961 5.9961 6.2101 6.2101 k = 0.5832-0.5101-0.3229 ( 14438 PWs) bands (ev): -41.2889 -41.2889 -41.2762 -41.2762 -40.8264 -40.8264 -40.8252 -40.8252 -4.2401 -4.2401 -2.7548 -2.7548 1.5569 1.5569 1.8872 1.8872 2.1144 2.1144 3.4383 3.4383 4.1064 4.1064 4.7227 4.7227 4.9658 4.9658 5.0542 5.0542 6.0001 6.0001 6.2116 6.2116 k = 0.5999-0.4996-0.3162 ( 14436 PWs) bands (ev): -41.2889 -41.2889 -41.2762 -41.2762 -40.8265 -40.8265 -40.8252 -40.8252 -4.2284 -4.2284 -2.7738 -2.7738 1.5085 1.5085 1.8970 1.8970 2.1649 2.1649 3.4274 3.4274 4.0852 4.0852 4.7843 4.7843 4.9949 4.9949 5.0128 5.0128 6.0049 6.0049 6.2121 6.2121 k = 0.6165-0.4890-0.3096 ( 14437 PWs) bands (ev): -41.2889 -41.2889 -41.2762 -41.2762 -40.8265 -40.8265 -40.8252 -40.8252 -4.2149 -4.2149 -2.7956 -2.7956 1.4614 1.4614 1.9080 1.9080 2.2144 2.2144 3.4150 3.4150 4.0693 4.0693 4.8426 4.8426 4.9527 4.9527 5.0481 5.0481 6.0105 6.0105 6.2115 6.2115 k = 0.6332-0.4784-0.3029 ( 14438 PWs) bands (ev): -41.2889 -41.2889 -41.2763 -41.2763 -40.8265 -40.8265 -40.8252 -40.8252 -4.1996 -4.1996 -2.8201 -2.8201 1.4156 1.4156 1.9204 1.9204 2.2625 2.2625 3.4012 3.4012 4.0592 4.0592 4.8926 4.8926 4.9007 4.9007 5.1033 5.1033 6.0167 6.0167 6.2097 6.2097 k = 0.6498-0.4679-0.2962 ( 14440 PWs) bands (ev): -41.2889 -41.2889 -41.2763 -41.2763 -40.8265 -40.8265 -40.8252 -40.8252 -4.1826 -4.1826 -2.8468 -2.8468 1.3715 1.3715 1.9340 1.9340 2.3087 2.3087 3.3864 3.3864 4.0552 4.0552 4.8398 4.8398 4.9433 4.9433 5.1679 5.1679 6.0236 6.0236 6.2068 6.2068 k = 0.6665-0.4573-0.2895 ( 14444 PWs) bands (ev): -41.2889 -41.2889 -41.2763 -41.2763 -40.8265 -40.8265 -40.8252 -40.8252 -4.1642 -4.1642 -2.8754 -2.8754 1.3293 1.3293 1.9488 1.9488 2.3526 2.3526 3.3707 3.3707 4.0577 4.0577 4.7809 4.7809 4.9863 4.9863 5.2386 5.2386 6.0308 6.0308 6.2028 6.2028 k = 0.6831-0.4468-0.2828 ( 14442 PWs) bands (ev): -41.2888 -41.2888 -41.2763 -41.2763 -40.8265 -40.8265 -40.8251 -40.8251 -4.1446 -4.1446 -2.9054 -2.9054 1.2890 1.2890 1.9647 1.9647 2.3939 2.3939 3.3545 3.3545 4.0665 4.0665 4.7213 4.7213 5.0266 5.0266 5.3122 5.3122 6.0384 6.0384 6.1979 6.1979 k = 0.6997-0.4362-0.2762 ( 14440 PWs) bands (ev): -41.2888 -41.2888 -41.2763 -41.2763 -40.8265 -40.8265 -40.8251 -40.8251 -4.1241 -4.1241 -2.9364 -2.9364 1.2509 1.2509 1.9815 1.9815 2.4323 2.4323 3.3379 3.3379 4.0817 4.0817 4.6619 4.6619 5.0652 5.0652 5.3857 5.3857 6.0460 6.0460 6.1922 6.1922 k = 0.7164-0.4257-0.2695 ( 14443 PWs) bands (ev): -41.2888 -41.2888 -41.2763 -41.2763 -40.8265 -40.8265 -40.8251 -40.8251 -4.1030 -4.1030 -2.9677 -2.9677 1.2151 1.2151 1.9991 1.9991 2.4677 2.4677 3.3212 3.3212 4.1030 4.1030 4.6033 4.6033 5.1026 5.1026 5.4565 5.4565 6.0533 6.0533 6.1859 6.1859 k = 0.7330-0.4151-0.2628 ( 14445 PWs) bands (ev): -41.2888 -41.2888 -41.2764 -41.2764 -40.8265 -40.8265 -40.8251 -40.8251 -4.0817 -4.0817 -2.9989 -2.9989 1.1816 1.1816 2.0173 2.0173 2.4999 2.4999 3.3045 3.3045 4.1303 4.1303 4.5461 4.5461 5.1390 5.1390 5.5223 5.5223 6.0600 6.0600 6.1792 6.1792 k = 0.7497-0.4046-0.2561 ( 14440 PWs) bands (ev): -41.2888 -41.2888 -41.2764 -41.2764 -40.8265 -40.8265 -40.8251 -40.8251 -4.0608 -4.0608 -3.0291 -3.0291 1.1506 1.1506 2.0359 2.0359 2.5289 2.5289 3.2879 3.2879 4.1630 4.1630 4.4908 4.4908 5.1743 5.1743 5.5809 5.5809 6.0657 6.0657 6.1722 6.1722 k = 0.7663-0.3940-0.2494 ( 14434 PWs) bands (ev): -41.2888 -41.2888 -41.2764 -41.2764 -40.8265 -40.8265 -40.8251 -40.8251 -4.0407 -4.0407 -3.0577 -3.0577 1.1222 1.1222 2.0547 2.0547 2.5549 2.5549 3.2714 3.2714 4.2007 4.2007 4.4380 4.4380 5.2082 5.2082 5.6301 5.6301 6.0701 6.0701 6.1651 6.1651 k = 0.7830-0.3834-0.2427 ( 14433 PWs) bands (ev): -41.2887 -41.2887 -41.2764 -41.2764 -40.8265 -40.8265 -40.8251 -40.8251 -4.0224 -4.0224 -3.0837 -3.0837 1.0965 1.0965 2.0734 2.0734 2.5779 2.5779 3.2552 3.2552 4.2426 4.2426 4.3884 4.3884 5.2403 5.2403 5.6678 5.6678 6.0734 6.0734 6.1579 6.1579 k = 0.7996-0.3729-0.2361 ( 14431 PWs) bands (ev): -41.2887 -41.2887 -41.2764 -41.2764 -40.8265 -40.8265 -40.8251 -40.8251 -4.0065 -4.0065 -3.1061 -3.1061 1.0735 1.0735 2.0917 2.0917 2.5981 2.5981 3.2392 3.2392 4.2864 4.2864 4.3439 4.3439 5.2701 5.2701 5.6923 5.6923 6.0757 6.0757 6.1510 6.1510 Writing output data file Li4ZrGe2.save init_run : 0.25s CPU 0.39s WALL ( 1 calls) electrons : 323.87s CPU 325.87s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.04s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 323.87s CPU 325.86s 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 0.02s WALL ( 1 calls) newd : 0.01s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.12s WALL ( 271 calls) cegterg : 269.40s CPU 270.70s WALL ( 366 calls) Called by sum_band: Called by *egterg: h_psi : 270.70s CPU 271.95s WALL ( 6041 calls) s_psi : 3.14s CPU 3.12s WALL ( 6041 calls) g_psi : 0.42s CPU 0.45s WALL ( 5404 calls) cdiaghg : 21.33s CPU 21.46s WALL ( 5675 calls) cegterg:over : 6.86s CPU 6.73s WALL ( 5404 calls) cegterg:upda : 8.32s CPU 8.38s WALL ( 5404 calls) cegterg:last : 3.90s CPU 3.93s WALL ( 1147 calls) cdiaghg:chol : 1.27s CPU 1.35s WALL ( 5675 calls) cdiaghg:inve : 0.49s CPU 0.57s WALL ( 5675 calls) cdiaghg:para : 1.17s CPU 1.27s WALL ( 11350 calls) Called by h_psi: h_psi:vloc : 261.29s CPU 262.61s WALL ( 6041 calls) h_psi:vnl : 8.93s CPU 8.88s WALL ( 6041 calls) add_vuspsi : 3.61s CPU 3.70s WALL ( 6041 calls) General routines calbec : 5.30s CPU 5.16s WALL ( 6041 calls) fft : 0.03s CPU 0.03s WALL ( 15 calls) fftw : 246.32s CPU 247.78s WALL ( 466156 calls) davcio : 0.25s CPU 0.36s WALL ( 542 calls) Parallel routines fft_scatter : 48.67s CPU 48.63s WALL ( 466171 calls) PWSCF : 5m43.36s CPU 5m58.54s WALL This run was terminated on: 19:13:38 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=