element(s): ['P'] AFLOW prototype label: A_tI4_139_e Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4848', '4.3092402', '0.10450128'] model name: MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['P'] representative atom coordinates = [[0. 0. 0.10450128]] spacegroup = 139 cell = [[2.4848, 0, 0], [0, 2.4848, 0], [0, 0, 10.7076]] ========================================= Step Time Energy fmax BFGS: 0 16:21:40 -10.172478 2.138151 BFGS: 1 16:21:40 -10.362113 1.449352 BFGS: 2 16:21:40 -10.539875 0.575492 BFGS: 3 16:21:40 -10.596934 0.194848 BFGS: 4 16:21:40 -10.607445 0.139320 BFGS: 5 16:21:40 -10.610156 0.233972 BFGS: 6 16:21:40 -10.613053 0.322099 BFGS: 7 16:21:40 -10.621329 0.513608 BFGS: 8 16:21:40 -10.641725 0.831270 BFGS: 9 16:21:40 -10.660218 1.033255 BFGS: 10 16:21:40 -10.668825 1.247648 BFGS: 11 16:21:40 -10.682935 1.168934 BFGS: 12 16:21:40 -10.781279 1.118719 BFGS: 13 16:21:40 -10.867840 1.127554 BFGS: 14 16:21:40 -10.953303 1.124260 BFGS: 15 16:21:40 -11.038508 1.105895 BFGS: 16 16:21:40 -11.123411 1.070262 BFGS: 17 16:21:40 -11.207643 1.015204 BFGS: 18 16:21:40 -11.290566 0.938588 BFGS: 19 16:21:40 -11.371314 0.870681 BFGS: 20 16:21:40 -11.448846 0.864402 BFGS: 21 16:21:40 -11.522016 0.852805 BFGS: 22 16:21:40 -11.589676 0.832143 BFGS: 23 16:21:40 -11.650849 0.797897 BFGS: 24 16:21:40 -11.705061 0.744457 BFGS: 25 16:21:40 -11.752920 0.663383 BFGS: 26 16:21:40 -11.795941 0.535171 BFGS: 27 16:21:40 -11.826362 0.458228 BFGS: 28 16:21:40 -11.847997 0.348803 BFGS: 29 16:21:40 -11.857084 0.158945 BFGS: 30 16:21:40 -11.858729 0.052922 BFGS: 31 16:21:40 -11.859077 0.008756 BFGS: 32 16:21:40 -11.859108 0.004344 BFGS: 33 16:21:40 -11.859110 0.003329 BFGS: 34 16:21:40 -11.859112 0.001806 BFGS: 35 16:21:40 -11.859112 0.000637 BFGS: 36 16:21:40 -11.859112 0.000169 BFGS: 37 16:21:40 -11.859112 0.000019 BFGS: 38 16:21:40 -11.859112 0.000001 BFGS: 39 16:21:40 -11.859112 0.000000 BFGS: 40 16:21:40 -11.859112 0.000000 Minimization converged after 40 steps. Maximum force component: 6.334741281879827e-11 eV/Angstrom Maximum stress component: 4.358356881191425e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['P', 'P', 'P', 'P'] basis = [[0.00000000e+00 0.00000000e+00 1.44330126e-01] [0.00000000e+00 1.60045605e-16 8.55669874e-01] [5.00000000e-01 5.00000000e-01 6.44330126e-01] [5.00000000e-01 5.00000000e-01 3.55669874e-01]] cellpar = Cell([[2.6461676606652342, 6.961361946283075e-36, -1.5034303969420118e-32], [-3.301368650937895e-36, 2.6461676606652333, -2.6602397147277955e-16], [2.2840074893410184e-32, -1.9000935238298994e-15, 8.683452781194525]]) forces = [[ 8.15413366e-33 -1.38615256e-26 6.33474128e-11] [ 8.15413366e-33 1.38615459e-26 -6.33474128e-11] [ 4.07706683e-33 -1.38615459e-26 6.33474128e-11] [ 4.07706683e-33 1.38615480e-26 -6.33474128e-11]] stress = [ 4.35835688e-11 4.35835688e-11 2.42014348e-11 -1.93184888e-26 2.68213517e-34 -4.12258930e-49] energy per atom = -2.9647780985237424 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0