element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: ThreeBodyBondOrder_KDS_KhorDasSarma_1988_C__MO_454320668790_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 16:23:48 -7.535445 17.008129 BFGS: 1 16:23:48 -14.305998 19.282646 BFGS: 2 16:23:48 -33.636253 16.562037 BFGS: 3 16:23:48 -41.733472 19.841269 BFGS: 4 16:23:48 -70.676105 21.743750 BFGS: 5 16:23:48 -80.257528 23.090375 BFGS: 6 16:23:48 -88.093127 21.045665 BFGS: 7 16:23:48 -107.950768 19.060931 BFGS: 8 16:23:48 -82.352523 19.860000 BFGS: 9 16:23:48 -91.137472 21.619332 BFGS: 10 16:23:48 -94.421650 21.955752 BFGS: 11 16:23:48 -119.215764 19.659186 BFGS: 12 16:23:48 -121.221506 17.467330 BFGS: 13 16:23:48 -122.716022 15.250091 BFGS: 14 16:23:48 -94.555743 13.569922 BFGS: 15 16:23:48 -95.747928 12.738468 BFGS: 16 16:23:48 -96.918814 12.540022 BFGS: 17 16:23:48 -98.057312 13.384042 BFGS: 18 16:23:48 -99.086345 14.975518 BFGS: 19 16:23:48 -100.055821 15.993130 BFGS: 20 16:23:48 -101.454757 14.529956 BFGS: 21 16:23:48 -102.539976 15.709645 BFGS: 22 16:23:48 -107.690614 16.035413 BFGS: 23 16:23:48 -109.533463 18.293804 BFGS: 24 16:23:48 -110.764505 20.283080 BFGS: 25 16:23:48 -111.734125 22.414195 BFGS: 26 16:23:48 -112.667853 24.898330 BFGS: 27 16:23:48 -113.564662 27.201427 BFGS: 28 16:23:48 -114.774330 30.953364 BFGS: 29 16:23:48 -116.538906 34.908234 BFGS: 30 16:23:48 -142.149966 22.863451 BFGS: 31 16:23:48 -144.143079 23.144100 BFGS: 32 16:23:48 -146.082007 20.851270 BFGS: 33 16:23:48 -147.765171 16.829184 BFGS: 34 16:23:48 3.255015 48.127899 BFGS: 35 16:23:48 -9.222550 47.463199 BFGS: 36 16:23:48 -11.560916 46.025286 BFGS: 37 16:23:48 -13.917480 44.587258 BFGS: 38 16:23:48 -5.477359 43.183573 BFGS: 39 16:23:48 -7.765064 41.968983 BFGS: 40 16:23:48 -10.077717 40.537384 BFGS: 41 16:23:48 -12.686100 38.734614 BFGS: 42 16:23:48 -15.311015 36.966906 BFGS: 43 16:23:48 -17.942041 35.239150 BFGS: 44 16:23:48 -20.632215 33.408972 BFGS: 45 16:23:48 -23.406599 31.888180 BFGS: 46 16:23:48 -26.217203 31.727490 BFGS: 47 16:23:48 -28.987511 31.506553 BFGS: 48 16:23:48 -7.230951 31.181251 BFGS: 49 16:23:48 -9.873080 30.953720 BFGS: 50 16:23:48 -15.827166 30.647656 BFGS: 51 16:23:48 -18.959890 30.539127 BFGS: 52 16:23:48 -21.925730 30.156068 BFGS: 53 16:23:48 -24.771429 29.586441 BFGS: 54 16:23:48 -27.519486 28.882486 BFGS: 55 16:23:48 -30.179685 28.079719 BFGS: 56 16:23:48 -32.754061 27.204204 BFGS: 57 16:23:48 -35.239658 26.275523 BFGS: 58 16:23:48 -37.630217 25.307514 BFGS: 59 16:23:49 -34.613225 25.314932 BFGS: 60 16:23:49 -36.899426 24.091082 BFGS: 61 16:23:49 -39.048902 22.860642 BFGS: 62 16:23:49 -41.047277 21.599643 BFGS: 63 16:23:49 -42.883126 20.282557 BFGS: 64 16:23:49 -44.552954 18.895127 BFGS: 65 16:23:49 -46.064741 17.449073 BFGS: 66 16:23:49 -47.436484 16.779247 BFGS: 67 16:23:49 -48.691441 17.153196 BFGS: 68 16:23:49 -49.853918 17.645473 BFGS: 69 16:23:49 -50.946477 18.083231 BFGS: 70 16:23:49 -51.984340 18.305223 BFGS: 71 16:23:49 -52.973592 18.188751 BFGS: 72 16:23:49 -53.912761 17.672706 BFGS: 73 16:23:49 -54.796109 16.778415 BFGS: 74 16:23:49 -55.617755 15.617816 BFGS: 75 16:23:49 -56.375451 14.375564 BFGS: 76 16:23:49 -57.072117 13.253684 BFGS: 77 16:23:49 -57.713594 12.387318 BFGS: 78 16:23:49 -58.303665 11.781872 BFGS: 79 16:23:49 -58.841141 11.328470 BFGS: 80 16:23:49 -59.323914 10.885721 BFGS: 81 16:23:49 -59.757989 10.363990 BFGS: 82 16:23:49 -60.159196 9.764686 BFGS: 83 16:23:49 -60.543497 9.152484 BFGS: 84 16:23:49 -60.918372 8.590617 BFGS: 85 16:23:49 -61.284569 8.106293 BFGS: 86 16:23:49 nan nan