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 16:24:37 -12.921313 3.5980 BFGS: 1 16:24:37 -13.284173 3.4907 BFGS: 2 16:24:37 -13.646349 3.3485 BFGS: 3 16:24:37 -14.010880 3.1650 BFGS: 4 16:24:37 -14.372604 2.6746 BFGS: 5 16:24:37 -14.664389 1.5896 BFGS: 6 16:24:37 -14.797730 1.6006 BFGS: 7 16:24:37 -14.870789 1.4742 BFGS: 8 16:24:37 -14.898419 1.4796 BFGS: 9 16:24:37 -14.932730 0.4202 BFGS: 10 16:24:37 -14.939164 0.3232 BFGS: 11 16:24:37 -14.951242 0.7773 BFGS: 12 16:24:37 -14.955722 0.2844 BFGS: 13 16:24:37 -14.957972 0.2179 BFGS: 14 16:24:37 -14.969933 0.3259 BFGS: 15 16:24:37 -14.976267 0.3151 BFGS: 16 16:24:37 -14.983813 0.2249 BFGS: 17 16:24:37 -14.988818 0.1316 BFGS: 18 16:24:37 -14.992712 0.1684 BFGS: 19 16:24:37 -15.044276 0.9271 BFGS: 20 16:24:37 -15.310858 2.3201 BFGS: 21 16:24:37 -15.782591 1.9776 BFGS: 22 16:24:37 -15.950457 2.2305 BFGS: 23 16:24:37 -16.065250 1.7392 BFGS: 24 16:24:37 -16.271595 1.3341 BFGS: 25 16:24:37 -16.414970 0.7381 BFGS: 26 16:24:37 -16.527205 0.8853 BFGS: 27 16:24:37 -16.639367 1.1167 BFGS: 28 16:24:37 -16.756707 1.4688 BFGS: 29 16:24:37 -16.893470 1.7407 BFGS: 30 16:24:37 -17.055904 1.9203 BFGS: 31 16:24:37 -17.238945 1.9939 BFGS: 32 16:24:37 -17.430281 1.9829 BFGS: 33 16:24:37 -17.612882 1.9363 BFGS: 34 16:24:37 -17.723735 4.0773 BFGS: 35 16:24:37 -17.852261 1.3376 BFGS: 36 16:24:37 -17.932925 1.1742 BFGS: 37 16:24:37 -17.985772 1.3952 BFGS: 38 16:24:37 -18.063552 1.5799 BFGS: 39 16:24:37 -18.116184 1.1652 BFGS: 40 16:24:37 -18.145487 1.5482 BFGS: 41 16:24:37 -18.169405 1.6816 BFGS: 42 16:24:37 -18.198514 1.4959 BFGS: 43 16:24:37 -18.106704 4.0236 BFGS: 44 16:24:37 -18.230097 1.5318 BFGS: 45 16:24:37 -18.253104 1.3323 BFGS: 46 16:24:37 -18.210095 4.1023 BFGS: 47 16:24:37 -18.276282 0.5112 BFGS: 48 16:24:37 -18.287001 0.4374 BFGS: 49 16:24:37 -18.300292 0.6430 BFGS: 50 16:24:37 -18.202413 8.0180 BFGS: 51 16:24:37 -18.326217 0.5467 BFGS: 52 16:24:37 -18.340688 0.5707 BFGS: 53 16:24:37 -18.368168 0.7257 BFGS: 54 16:24:37 -18.388755 0.7856 BFGS: 55 16:24:37 -18.372373 2.7397 BFGS: 56 16:24:37 -18.398750 0.4679 BFGS: 57 16:24:37 -18.401528 0.5027 BFGS: 58 16:24:37 -18.406606 0.3751 BFGS: 59 16:24:37 -18.410885 0.2820 BFGS: 60 16:24:37 -18.138086 10.1274 BFGS: 61 16:24:37 -18.412638 0.3406 BFGS: 62 16:24:37 -18.413390 0.3326 BFGS: 63 16:24:37 -18.413678 0.3504 BFGS: 64 16:24:37 -18.414806 0.1362 BFGS: 65 16:24:37 -18.415333 0.1740 BFGS: 66 16:24:37 -18.122430 9.8659 BFGS: 67 16:24:37 -18.415583 0.2095 BFGS: 68 16:24:37 -18.415801 0.1948 BFGS: 69 16:24:37 -18.246557 7.9366 BFGS: 70 16:24:37 -18.416029 0.1804 BFGS: 71 16:24:37 -18.416247 0.1749 BFGS: 72 16:24:37 -18.029596 11.0880 BFGS: 73 16:24:37 -18.416490 0.1684 BFGS: 74 16:24:37 -18.416712 0.0946 BFGS: 75 16:24:37 -18.416573 0.2992 BFGS: 76 16:24:37 -18.416770 0.0581 BFGS: 77 16:24:37 -18.416780 0.0533 BFGS: 78 16:24:37 -18.416987 0.1312 BFGS: 79 16:24:37 -18.417212 0.1842 BFGS: 80 16:24:37 -18.417389 0.1579 BFGS: 81 16:24:37 -18.417447 0.0478 BFGS: 82 16:24:37 -18.417451 0.0060 BFGS: 83 16:24:37 -18.417452 0.0037 BFGS: 84 16:24:37 -18.417452 0.0013 BFGS: 85 16:24:37 -18.417452 0.0001 BFGS: 86 16:24:37 -18.417452 0.0000 BFGS: 87 16:24:37 -18.417452 0.0000 BFGS: 88 16:24:37 -18.417452 0.0000 BFGS: 89 16:24:37 -18.417452 0.0000 BFGS: 90 16:24:37 -18.417452 0.0000 BFGS: 91 16:24:37 -18.417452 0.0000 BFGS: 92 16:24:37 -18.417452 0.0000 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.