element(s): ['N'] AFLOW prototype label: A_cP8_198_2a Parameter names: ['a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9467', '0.062777283', '0.95474'] model name: Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0.06277728 0.06277728 0.06277728] [0.95474 0.95474 0.95474 ]] spacegroup = 198 cell = [[5.9467, 0, 0], [0, 5.9467, 0], [0, 0, 5.9467]] ========================================= Step Time Energy fmax BFGS: 0 14:23:33 -33.200530 4.3117 BFGS: 1 14:23:33 -32.290516 12.7978 BFGS: 2 14:23:33 -33.654051 1.6900 BFGS: 3 14:23:33 -33.847600 1.5815 BFGS: 4 14:23:33 -34.092759 1.4830 BFGS: 5 14:23:33 -34.309334 1.4068 BFGS: 6 14:23:33 -34.511068 1.3404 BFGS: 7 14:23:33 -34.702973 1.2802 BFGS: 8 14:23:33 -34.887085 1.2243 BFGS: 9 14:23:33 -35.064313 1.1719 BFGS: 10 14:23:33 -35.235102 1.1224 BFGS: 11 14:23:33 -35.399705 1.0754 BFGS: 12 14:23:33 -35.558291 1.0305 BFGS: 13 14:23:33 -35.710999 0.9876 BFGS: 14 14:23:33 -35.857960 0.9465 BFGS: 15 14:23:33 -35.999305 0.9071 BFGS: 16 14:23:33 -36.135171 0.8693 BFGS: 17 14:23:33 -36.265697 0.8330 BFGS: 18 14:23:33 -36.391030 0.7981 BFGS: 19 14:23:33 -36.511318 0.7646 BFGS: 20 14:23:33 -36.626713 0.7325 BFGS: 21 14:23:33 -36.737366 0.7015 BFGS: 22 14:23:33 -36.843431 0.6718 BFGS: 23 14:23:34 -36.945060 0.6433 BFGS: 24 14:23:34 -37.042403 0.6159 BFGS: 25 14:23:34 -37.135609 0.5896 BFGS: 26 14:23:34 -37.224825 0.5643 BFGS: 27 14:23:34 -37.310193 0.5401 BFGS: 28 14:23:34 -37.391856 0.5168 BFGS: 29 14:23:34 -37.469951 0.4944 BFGS: 30 14:23:34 -37.544612 0.4730 BFGS: 31 14:23:34 -37.615969 0.4524 BFGS: 32 14:23:34 -37.684151 0.4327 BFGS: 33 14:23:34 -37.749294 0.4215 BFGS: 34 14:23:34 -37.811675 0.4140 BFGS: 35 14:23:34 -37.871780 0.4035 BFGS: 36 14:23:34 -37.930258 0.3900 BFGS: 37 14:23:34 -37.987904 0.3846 BFGS: 38 14:23:34 -38.046576 0.3949 BFGS: 39 14:23:34 -38.107106 0.4103 BFGS: 40 14:23:34 -38.169842 0.4281 BFGS: 41 14:23:34 -38.234541 0.4442 BFGS: 42 14:23:34 -38.300245 0.4535 BFGS: 43 14:23:34 -38.363383 0.4701 BFGS: 44 14:23:34 -38.423582 0.5462 BFGS: 45 14:23:34 -38.476633 0.5425 BFGS: 46 14:23:34 -38.518318 0.3170 BFGS: 47 14:23:34 -38.553581 0.5883 BFGS: 48 14:23:34 -38.588709 0.8532 BFGS: 49 14:23:34 -38.631301 0.9779 BFGS: 50 14:23:34 -38.687235 1.1051 BFGS: 51 14:23:34 -38.763103 1.2625 BFGS: 52 14:23:34 -38.861660 1.3932 BFGS: 53 14:23:34 -38.967906 1.3440 BFGS: 54 14:23:34 -39.034727 0.8261 BFGS: 55 14:23:34 -39.039931 0.1040 BFGS: 56 14:23:34 -39.040000 0.0061 BFGS: 57 14:23:34 -39.040000 0.0000 BFGS: 58 14:23:34 -39.040000 0.0000 Minimization converged after 58 steps. Maximum force component: 7.40274508359562e-10 eV/Angstrom Maximum stress component: 3.801222955932798e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.04487962 0.04487962 0.04487962] [0.45512038 0.95512038 0.54487962] [0.95512038 0.54487962 0.45512038] [0.54487962 0.45512038 0.95512038] [0.96458036 0.96458036 0.96458036] [0.53541964 0.03541964 0.46458036] [0.03541964 0.46458036 0.53541964] [0.46458036 0.53541964 0.03541964]] cellpar = Cell([7.908979927253704, 7.908979927253704, 7.908979927253704]) forces = [[-7.40274508e-10 -7.40274508e-10 -7.40274508e-10] [ 7.40274508e-10 7.40274508e-10 -7.40274508e-10] [ 7.40274508e-10 -7.40274508e-10 7.40274508e-10] [-7.40274508e-10 7.40274508e-10 7.40274508e-10] [ 7.40274508e-10 7.40274508e-10 7.40274508e-10] [-7.40274508e-10 -7.40274508e-10 7.40274508e-10] [-7.40274508e-10 7.40274508e-10 -7.40274508e-10] [ 7.40274508e-10 -7.40274508e-10 -7.40274508e-10]] stress = [3.80122296e-12 3.80122296e-12 3.80122296e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.879999994596931 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0