- - 1s=0.14 1s=0.15 1s=0.16 1s=0.17 1s=0.18 1s=0.19 1s=0.20 1s=0.24 2s=0.1 1s=0.30 2s=0.22 1s=0.36 2s=0.42 2p=0.001 1s=0.42 2s=0.72 2p=0.004 1s=0.48 2s=1.03 2p=0.015 1s=0.53 2s=1.26 2p=0.03 1s=0.59 2s=1.49 2p=0.05 1s=0.64 2s=1.22 2p=0.09 1s=0.68 2s=1.32 2p=0.13 1s=0.74 2s=1.40 2p=0.16 1s=0.81 2s=1.83 2p=0.17 3s=1.2 1s=0.86 2s=2.21 2p=0.19 3s=1.3 1s=0.94 2s=2.34 2p=0.24 3s=2.2 3p=0.1 1s=1.01 2s=2.41 2p=0.26 3s=2.2 3p=0.2 1s=1.08 2s=2.54 2p=0.29 3s=2.6 3p=0.3 1s=1.16 2s=2.62 2p=0.34 3s=2.1 3p=0.4 1s=1.25 2s=2.76 2p=0.37 3s=2.2 3p=0.6 1s=1.33 2s=2.79 2p=0.43 3s=2.5 3p=1.3 1s=1.44 2s=2.89 2p=0.52 3s=2.3 3p=1.3 1s=1.55 2s=3.06 2p=0.62 3s=1.9 3p=1.6 1s=1.67 2s=3.28 2p=0.72 3s=1.7 3p=2.0 1s=1.82 2s=2.82 2p=0.83 3s=2.2 3p=2.0 1s=1.96 2s=3.53 2p=0.95 3s=2.0 3p=2.1 3d=0.06 1s=2.14 2s=3.79 2p=1.03 3s=3.4 3p=2.0 3d=0.07 1s=2.33 2s=3.94 2p=1.13 3d=0.07 1s=2.52 2s=4.11 2p=1.21 3p=1.3 3d=0.09 1s=2.75 2s=4.28 2p=1.31 3s=5.2 3p=1.0 3d=0.10 1s=2.99 2s=4.44 2p=1.43 3d=0.09 1s=3.25 2s=4.67 2p=1.54 3p=0.09 3d=0.08 1s=3.52 2s=4.71 2p=1.65 3s=2.4 3p=0.09 3d=0.07 1s=3.84 2s=4.78 2p=1.78 3s=6.0 3p=2.0 3d=0.09 1s=4.14 2s=4.94 2p=1.87 3s=5.8 3p=2.1 3d=0.11 4s=2.86 4p=1.56 1s=4.52 2s=4.25 2p=1.97 3p=2.26 3d=0.16 4s=3.8 4p=2.26 1s=4.91 2s=4.36 2p=2.08 1s=5.33 2s=4.58 2p=2.23 3s=7.2 3p=2.46 3d=0.24 4s=3.26 4p=3.36 1s=5.77 2s=4.73 2p=2.35 3p=2.56 3d=0.32 4s=3.46 4p=4.26 1s=6.24 2s=4.93 2p=2.43 3s=9.8 3p=2.76 3d=0.40 4s=3.8 4p=4.76 1s=6.75 2s=4.88 2p=2.57 3s=9.0 3p=2.86 3d=0.47 4s=3.0 4p=8.5 1s=7.28 2s=4.87 2p=2.62 3p=3.16 3d=0.50 4s=4.0 4p=12 1s=7.91 2s=5.00 2p=2.72 3s=8.8 3p=3.36 3d=0.54 4s=2.8 4p=15 1s=8.49 2s=2.97 2p=2.84 3s=9.5 3p=3.46 3d=0.58 4s=1.3 4p=17 4d=0.14 1s=9.16 2s=3.13 2p=3.00 3p=3.86 3d=0.60 4s=3.36 4p=15 1s=9.89 2s=3.32 2p=3.12 3p=4.i6 3d=0.74 4s=3.06 4p=8.4 4d=0.10 1s=10.6 2s=3.46 2p=3.25 1s=11.4 2s=3.64 2p=3.40 3s=10.2 3p=3.2 3d=0.5 4s=2.7 4p=2.6 4d=0.08 5s=0.05 5p=0.05 1s=12.3 2s=3.78 2p=3.51 4s=2.7 4p=2.6 4d=0.09 1s=13.2 2s=3.92 2p=3.57 4s=2.7 4p=2.7 4d=0.10 1s=14.1 2s=4.06 2p=3.68 4s=2.8 4p=2.7 4d=0.13 1s=15.1 2s=4.21 2p=3.80 1s=16.2 2s=4.34 2p=3.89 1s=17.3 2s=4.52 2p=3.97 1s=18.5 2s=4.67 2p=4.06 1s=19.7 2s=4.80 2p=4.15 1s=21.0 2s=4.91 2p=4.23 1s=22.3 2s=5.05 2p=4.32 1s=23.8 2s=5.19 2p=4.43 1s=25.2 2s=5.25 2p=4.55 1s=26.8 2s=5.33 2p=4.66 1s=28.4 2s=5.43 2p=4.73 1s=30.1 2s=5.47 2p=4.79 1s=31.9 2s=5.53 2p=4.82 4s=6.5 4p=4.9 1s=33.7 2s=5.54 2p=4.92 1s=35.7 2s=5.63 2p=5.02 1s=37.7 2s=5.58 2p=5.15 4s=7.4 4p=5.0 4d=0.05 1s=39.9 2s=5.61 2p=5.33 4s=4.6 4p=4.7 4d=3.9 1s=42.1 2s=6.18 2p=5.48 4s=9.2 4p=6.87 4d=4.2 4f=0.10 1s=44.4 2s=7.25 2p=5.59 4s=8.0 4p=8. 4d=7 4f=4.2 1s=46.8 2s=8.30 2p=5.69 4s=4.2 4p=4.0 4d=0.15 1s=49.3 2s=9.39 2p=5.86 4s=7.9 4p=6. 4d=4.0 4f=3.6 5p=1.8 1s=52.0 2s=10.5 2p=6.00 4s=7.6 4p=5.2 4d=4.4 4f=0.23 5p=2.5 1s=54.6 2s=11.3 2p=6.17 4s=4.0 4p=3.6 1s=57.4 2s=12.0 2p=6.32 4s=11.2 4p=6.5 4d=4.2 4f=0.20 5p=3.4 5d=0.2 1s=60.4 2s=12.2 2p=6.48 4s=8.8 4p=7.6 4d=3.7 4f=0.16 5p=3.4 1s=63.4 2s=12.4 2p=6.67 4s=6.5 4p=5.6 4d=3.8 5p=3.6 5d=0.2 1s=66.6 2s=12.6 2p=6.83 1s=69.8 2s=12.8 2p=7.01 1s=73.3 2s=13.1 2p=7.20 1s=76.8 2s=13.3 2p=7.47 1s=80.4 2s=13.4 2p=7.68 1s=84.1 2s=13.6 2p=7.95 1s=88.0 2s=13.7 2p=8.18 4s=7.6 4p=5.3 4d=0.15 5p=2.8 5d=0.6 6s=1.9 6p=0.9 1s=91.9 2s=14.3 2p=8.75 1s=96.1 2s=14.0 2p=9.32 4s=6.5 4p=4.3 4d=0.28 5p=4.5 5d=1.1 6s=2.3 6p=1.9 - - - - - - - - - - - - - - - - - - - - - - - - - - SMXQMUtilities.BandStructureGenerator SMXQMUtilities.DOSGenerator SMXQMUtilities.PhononDispersionGenerator SMXQMUtilities.PhononDOSGenerator SMXQMUtilities.ThermodynamicsGenerator SMCastep.CastepOpticsAnalysis SMCastep.CastepCijAnalysis - - - - - - - - - 2p=0.1 - 2p=0.4 2p=0.4 2p=0.6 2p=1 2p=1.1 2p=2 2p=2.2 3p=0.2 2p=2.7 2p=3.5 2p=4.9 2p=6.4 2p=7.7 2p=9.7 2p=11.2 2p=13.1 2p=15.1 2p=17.3 3p=1.8 2p=19.6 3p=2.2 2p=23.1 3p=2.8 3d=0.1 2p=26.8 3p=3.5 2p=31.1 3p=4.1 3d=0.6 2p=35.5 3p=5 2p=40.4 3p=5.8 3d=0.9 2p=46 3p=7 3d=1 2p=52.5 3p=7.8 3d=1.2 2p=60 3p=9.6 3d=1 4p=1 2p=67 3p=10.3 3d=1.8 4p=1.5 2p=76 3p=11.8 3d=1.9 4p=1.3 2p=84 3p=13.7 3d=2.3 4p=1.4 2p=94 3p=15.5 3d=2.7 4p=1.8 2p=105 3p=17.6 3d=3.2 4p=2.1 2p=116 3p=29.9 3d=3.7 4p=2.4 2p=129 3p=21.8 3d=4.2 4p=3.1 2p=142 3p=24.8 3d=4.7 4p=3.2 2p=157 3p=27.6 3d=5.3 4p=4.8 2p=173 3p=30.8 3d=5.7 4p=5.4 2p=189 3p=34.2 3d=6.7 4d=1 2p=208 3p=37.9 3d=7.5 4d=0.8 2p=227 3p=41.9 3d=8.3 4d=1 2p=248 3p=46.3 3d=9.3 4d=1.2 2p=271 3p=50 3d=10.4 4d=1.5 2p=295 3p=56 3d=11.5 4d=1.7 2p=321 3p=61.5 3d=12.6 4p=1.2 4d=2 5p=1.3 2p=347 3p=68 3d=13.9 4p=11.1 4d=2.3 5p=2.1 2p=377 3p=74 3d=15.2 4p=13.4 4d=2.7 5p=2.2 2p=408 3p=81 3d=17 4p=9.8 4d=2.8 5p=2.5 2p=441 3p=87 3d=18.6 4p=16.7 4d=3.0 5p=2.8 2p=476 3p=95 3d=19.5 4p=18.7 2p=514 3p=106 3d=22.9 4p=18.7 2p=554 3p=114.4 3d=25 2p=596 3p=121.2 3d=27.5 4p=18.2 2p=640 3p=133 3d=31.1 4p=27 4d=5.3 2p=687 3p=144 3d=32.3 4p=15 2p=738 3p=157 3d=35.8 4p=38.3 4f=5.3 5p=6.1 2p=791 3p=166 3d=41 4p=40.3 4f=3.7 2p=847 3p=182 3d=41 4p=35.3 4f=3.4 5p=6.7 2p=906 3p=194 3d=44 4p=46 5p=6.7 2p=969 3p=205 3d=47 4p=53.3 5p=6.8 2p=1034 3p=223 3d=48 4p=49 4d=8.8 4f=1.2 5p=6.2 2p=1105 3p=240 3d=50 4p=53.2 4d=9.8 4f=1.4 5p=6.9 2p=1178 3p=258 3d=54 4p=57.5 4d=8.5 4f=1.7 5p=8.1 2p=1255 3p=275 3d=58 4p=62.5 4d=11.5 4f=1.9 5p=9.5 2p=1337 3p=294 3d=140 4p=66.8 4d=12.4 4f=2.2 5p=8.5 2p=1424 3p=315 3d=66 4p=71.9 4d=13.4 4f=2.4 5p=11 2p=1514 3p=335 3d=71 4p=78.4 4d=14.6 4f=2.7 5p=13.5 2p=1609 3p=358 3d=76 4p=82 4d=15.6 4f=3 5p=15 2p=1709 3p=382 3d=80 4p=89.7 4d=17 4f=3.3 5p=13.6 2p=1815 3p=405 3d=85 4p=96.4 4d=18.1 4f=3.7 5p=17 2p=1925 3p=432 3d=90 4p=103.6 4d=19.4 4f=4.1 5p=18.6 5d=1.8 2p=2040 3p=459 3d=96 4p=111 4d=20.7 4f=4.4 5p=21.1 5d=2.2 2p=2165 3p=488 3d=102 4p=118.4 4d=22.1 4f=4.8 5p=23.1 5d=2.6 2p=2292 3p=519 3d=108 4p=126.4 4d=23.9 4f=5.3 5p=26.4 5d=3.1 2p=2430 3p=552 3d=115 4p=146 4d=27 5p=28 2p=2571 3p=582 3d=122 4p=146 4d=26 5p=33 2p=2718 3p=621 3d=130 4p=161 4d=26 5p=37 2p=2876 3p=664 3d=136 4p=170 4d=26 5p=42 2p=3040 3p=698 3d=143 4p=179 4d=33 5p=47 2p=3212 3p=747 3d=151 4p=190 4d=36 5p=48 2p=3393 3p=784 3d=159 4p=201.6 4d=36.9 4f=9.3 5p=47 5d=7.1 6p=7.9 2p=3581 3p=827 3d=169 4p=217 4d=35 4f=11 2p=3782 3p=879 3d=176 4p=228 4d=42.1 4f=10.8 5p=65 5d=8.6 6p=10 - - - - - - - - - - - - - - - - - - - - - - - - - - 2 1.e-005 2.e-002 1.e-003 true 4 1.e-005 6000 72 3 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 5.e-005 0.1 5.e-003 0.2 6000 true SMXQMUtilities.QMJobTemplate 1. true 4 true 1 1 7.000000000000001e-002 5.e-002 4.e-002 4.e-002 0.1 8.e-002 7.000000000000001e-002 6.e-002 1 true true 72 SMXQMUtilities.KPointPathGenerator 1 4.e-002 true 72 true SMXQMUtilities.KPointSetGenerator 1 1 SMXQMUtilities.KPointSetGenerator 1 1 true SMXQMUtilities.KPointPathGenerator 1 4.e-002 SMXQMUtilities.KPointSetGenerator 1 1 SMXQMUtilities.KPointSetGenerator 1 1 SMXQMUtilities.KPointSetGenerator SMXQMUtilities.KPointSetGenerator - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.5