element(s): ['Se'] AFLOW prototype label: A_mP4_4_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0534', '1.6130328', '0.54317885', '91.2844', '0.89878826', '0.0038225316', '0.99460651', '0.60075739', '0.22617747', '0.97196596'] model name: Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Se', 'Se'] representative atom coordinates = [[0.00539349 0.00382253 0.89878826] [0.02803404 0.22617747 0.60075739]] spacegroup = 4 cell = [[2.7449, 0, 0], [0, 8.1513, 0], [0.11327262527963, 0, 5.0521303301045]] ========================================= Step Time Energy fmax BFGS: 0 09:38:32 -12.921313 3.598007 BFGS: 1 09:38:32 -13.284173 3.490717 BFGS: 2 09:38:32 -13.646349 3.348510 BFGS: 3 09:38:32 -14.010880 3.164997 BFGS: 4 09:38:32 -14.372604 2.674607 BFGS: 5 09:38:32 -14.664389 1.589593 BFGS: 6 09:38:32 -14.797730 1.600598 BFGS: 7 09:38:32 -14.870789 1.474162 BFGS: 8 09:38:32 -14.898419 1.479551 BFGS: 9 09:38:32 -14.932730 0.420168 BFGS: 10 09:38:32 -14.939164 0.323169 BFGS: 11 09:38:32 -14.951242 0.777255 BFGS: 12 09:38:32 -14.955722 0.284445 BFGS: 13 09:38:32 -14.957972 0.217879 BFGS: 14 09:38:32 -14.969933 0.325863 BFGS: 15 09:38:32 -14.976267 0.315139 BFGS: 16 09:38:32 -14.983813 0.224853 BFGS: 17 09:38:32 -14.988818 0.131568 BFGS: 18 09:38:32 -14.992712 0.168429 BFGS: 19 09:38:32 -15.044276 0.927123 BFGS: 20 09:38:32 -15.310858 2.320092 BFGS: 21 09:38:32 -15.782591 1.977650 BFGS: 22 09:38:32 -15.950457 2.230503 BFGS: 23 09:38:32 -16.065250 1.739185 BFGS: 24 09:38:32 -16.271595 1.334147 BFGS: 25 09:38:32 -16.414970 0.738073 BFGS: 26 09:38:32 -16.527205 0.885327 BFGS: 27 09:38:32 -16.639367 1.116712 BFGS: 28 09:38:32 -16.756707 1.468809 BFGS: 29 09:38:32 -16.893470 1.740678 BFGS: 30 09:38:32 -17.055904 1.920258 BFGS: 31 09:38:32 -17.238945 1.993871 BFGS: 32 09:38:32 -17.430281 1.982879 BFGS: 33 09:38:32 -17.612882 1.936263 BFGS: 34 09:38:32 -17.723735 4.077350 BFGS: 35 09:38:32 -17.852261 1.337627 BFGS: 36 09:38:32 -17.932925 1.174193 BFGS: 37 09:38:32 -17.985772 1.395174 BFGS: 38 09:38:32 -18.063552 1.579940 BFGS: 39 09:38:32 -18.116184 1.165151 BFGS: 40 09:38:32 -18.145487 1.548250 BFGS: 41 09:38:32 -18.169405 1.681608 BFGS: 42 09:38:32 -18.198514 1.495901 BFGS: 43 09:38:32 -18.106704 4.023585 BFGS: 44 09:38:32 -18.230097 1.531827 BFGS: 45 09:38:32 -18.253104 1.332273 BFGS: 46 09:38:32 -18.210095 4.102340 BFGS: 47 09:38:32 -18.276282 0.511156 BFGS: 48 09:38:32 -18.287001 0.437426 BFGS: 49 09:38:32 -18.300292 0.643003 BFGS: 50 09:38:32 -18.202413 8.017978 BFGS: 51 09:38:32 -18.326217 0.546715 BFGS: 52 09:38:32 -18.340688 0.570731 BFGS: 53 09:38:32 -18.368168 0.725697 BFGS: 54 09:38:32 -18.388755 0.785581 BFGS: 55 09:38:32 -18.372373 2.739663 BFGS: 56 09:38:32 -18.398750 0.467857 BFGS: 57 09:38:32 -18.401528 0.502661 BFGS: 58 09:38:32 -18.406606 0.375064 BFGS: 59 09:38:32 -18.410885 0.282009 BFGS: 60 09:38:32 -18.138086 10.127383 BFGS: 61 09:38:32 -18.412638 0.340577 BFGS: 62 09:38:32 -18.413390 0.332580 BFGS: 63 09:38:32 -18.413678 0.350396 BFGS: 64 09:38:32 -18.414806 0.136150 BFGS: 65 09:38:32 -18.415333 0.174006 BFGS: 66 09:38:32 -18.122430 9.865933 BFGS: 67 09:38:32 -18.415583 0.209539 BFGS: 68 09:38:32 -18.415801 0.194821 BFGS: 69 09:38:32 -18.246557 7.936589 BFGS: 70 09:38:32 -18.416029 0.180392 BFGS: 71 09:38:32 -18.416247 0.174915 BFGS: 72 09:38:32 -18.029596 11.088012 BFGS: 73 09:38:32 -18.416490 0.168414 BFGS: 74 09:38:32 -18.416712 0.094564 BFGS: 75 09:38:32 -18.416573 0.299193 BFGS: 76 09:38:32 -18.416770 0.058125 BFGS: 77 09:38:32 -18.416780 0.053343 BFGS: 78 09:38:32 -18.416987 0.131246 BFGS: 79 09:38:32 -18.417212 0.184164 BFGS: 80 09:38:32 -18.417389 0.157945 BFGS: 81 09:38:32 -18.417447 0.047790 BFGS: 82 09:38:32 -18.417451 0.005999 BFGS: 83 09:38:32 -18.417452 0.003682 BFGS: 84 09:38:32 -18.417452 0.001310 BFGS: 85 09:38:32 -18.417452 0.000123 BFGS: 86 09:38:32 -18.417452 0.000022 BFGS: 87 09:38:32 -18.417452 0.000003 BFGS: 88 09:38:32 -18.417452 0.000001 BFGS: 89 09:38:32 -18.417452 0.000000 BFGS: 90 09:38:32 -18.417452 0.000000 BFGS: 91 09:38:32 -18.417452 0.000000 BFGS: 92 09:38:32 -18.417452 0.000000 Minimization converged after 92 steps. Maximum force component: 1.3209597781935203e-09 eV/Angstrom Maximum stress component: 1.201489027978154e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Se', 'Se', 'Se', 'Se'] basis = [[0.75 0.96934087 0.75 ] [0.25 0.46934087 0.25 ] [0.25 0.26065913 0.75 ] [0.75 0.76065913 0.25 ]] cellpar = Cell([[3.2444668446693754, 3.081333610820011e-20, -0.08257217211111359], [5.4328034903953245e-19, 6.232567302611782, 3.575454953626807e-17], [0.10499403854683889, 1.8418247969709098e-17, 4.12547797020532]]) forces = [[-1.10027738e-09 -8.84073301e-10 -3.42395280e-10] [ 1.10027738e-09 -8.84073301e-10 3.42395280e-10] [-4.79813550e-11 8.84074022e-10 -1.32095978e-09] [ 4.79813550e-11 8.84074022e-10 1.32095978e-09]] stress = [ 1.20148903e-10 -3.69382990e-11 4.11632911e-11 4.42677169e-30 -4.88505815e-11 -2.23656232e-29] energy per atom = -4.604363090589631 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mP4_4_2a, while relaxed is A_oI4_74_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.