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 10:50:57 -33.200530 4.311684 BFGS: 1 10:50:57 -32.290516 12.797831 BFGS: 2 10:50:58 -33.654051 1.690034 BFGS: 3 10:50:58 -33.847600 1.581459 BFGS: 4 10:50:58 -34.092759 1.482972 BFGS: 5 10:50:58 -34.309334 1.406758 BFGS: 6 10:50:59 -34.511068 1.340410 BFGS: 7 10:50:59 -34.702973 1.280155 BFGS: 8 10:50:59 -34.887085 1.224314 BFGS: 9 10:50:59 -35.064313 1.171940 BFGS: 10 10:50:59 -35.235102 1.122429 BFGS: 11 10:50:59 -35.399705 1.075377 BFGS: 12 10:51:00 -35.558291 1.030500 BFGS: 13 10:51:00 -35.710999 0.987593 BFGS: 14 10:51:00 -35.857960 0.946501 BFGS: 15 10:51:00 -35.999305 0.907100 BFGS: 16 10:51:00 -36.135171 0.869291 BFGS: 17 10:51:00 -36.265697 0.832991 BFGS: 18 10:51:01 -36.391030 0.798127 BFGS: 19 10:51:01 -36.511318 0.764636 BFGS: 20 10:51:01 -36.626713 0.732461 BFGS: 21 10:51:01 -36.737366 0.701548 BFGS: 22 10:51:01 -36.843431 0.671850 BFGS: 23 10:51:02 -36.945060 0.643320 BFGS: 24 10:51:02 -37.042403 0.615916 BFGS: 25 10:51:02 -37.135609 0.589598 BFGS: 26 10:51:02 -37.224825 0.564325 BFGS: 27 10:51:03 -37.310193 0.540062 BFGS: 28 10:51:03 -37.391856 0.516771 BFGS: 29 10:51:03 -37.469951 0.494419 BFGS: 30 10:51:03 -37.544612 0.472973 BFGS: 31 10:51:03 -37.615969 0.452399 BFGS: 32 10:51:03 -37.684151 0.432669 BFGS: 33 10:51:04 -37.749294 0.421481 BFGS: 34 10:51:04 -37.811675 0.413991 BFGS: 35 10:51:04 -37.871780 0.403478 BFGS: 36 10:51:04 -37.930258 0.389973 BFGS: 37 10:51:04 -37.987904 0.384551 BFGS: 38 10:51:05 -38.046576 0.394888 BFGS: 39 10:51:05 -38.107106 0.410269 BFGS: 40 10:51:05 -38.169842 0.428051 BFGS: 41 10:51:05 -38.234541 0.444205 BFGS: 42 10:51:05 -38.300245 0.453456 BFGS: 43 10:51:05 -38.363383 0.470117 BFGS: 44 10:51:06 -38.423582 0.546179 BFGS: 45 10:51:06 -38.476633 0.542545 BFGS: 46 10:51:06 -38.518318 0.317048 BFGS: 47 10:51:06 -38.553581 0.588255 BFGS: 48 10:51:06 -38.588709 0.853235 BFGS: 49 10:51:07 -38.631301 0.977900 BFGS: 50 10:51:07 -38.687235 1.105132 BFGS: 51 10:51:07 -38.763103 1.262472 BFGS: 52 10:51:07 -38.861660 1.393207 BFGS: 53 10:51:07 -38.967906 1.344029 BFGS: 54 10:51:07 -39.034727 0.826102 BFGS: 55 10:51:08 -39.039931 0.103982 BFGS: 56 10:51:08 -39.040000 0.006105 BFGS: 57 10:51:08 -39.040000 0.000013 BFGS: 58 10:51:08 -39.040000 0.000000 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