element(s): ['Fe'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['3.7691'] Parameter values for parameter set 1: ['3.449'] Parameter values for parameter set 2: ['3.6011'] model name: EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.7691, 0, 0], [0, 3.7691, 0], [0, 0, 3.7691]] ========================================= Step Time Energy fmax BFGS: 0 16:58:06 -15.491211 0.4767 BFGS: 1 16:58:06 -15.500615 0.4441 BFGS: 2 16:58:06 -15.550187 0.2218 BFGS: 3 16:58:06 -15.568979 0.0384 BFGS: 4 16:58:06 -15.569609 0.0012 BFGS: 5 16:58:06 -15.569609 0.0001 BFGS: 6 16:58:06 -15.569609 0.0000 BFGS: 7 16:58:07 -15.569609 0.0000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.0361533925655235e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [4.09753962e-50 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.31610016e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.63220033e-35]] cellpar = Cell([[3.658403053314944, 4.205863999990244e-34, -2.2694345856743657e-32], [-2.636608802000213e-37, 3.658403053314944, -5.267309529466715e-19], [-4.0243066931634865e-33, -5.26730952946673e-19, 3.658403053314944]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 4.03615339e-12 4.03615339e-12 4.03615339e-12 -1.46167719e-30 -3.83730320e-35 -4.29684581e-51] energy per atom = -3.892402278448472 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.449, 0, 0], [0, 3.449, 0], [0, 0, 3.449]] ========================================= Step Time Energy fmax BFGS: 0 16:58:08 -15.151931 1.2683 BFGS: 1 16:58:08 -15.217983 1.1618 BFGS: 2 16:58:08 -15.369872 0.8619 BFGS: 3 16:58:08 -15.476122 0.5562 BFGS: 4 16:58:08 -15.539077 0.2924 BFGS: 5 16:58:08 -15.566593 0.0835 BFGS: 6 16:58:08 -15.569502 0.0151 BFGS: 7 16:58:08 -15.569608 0.0011 BFGS: 8 16:58:08 -15.569609 0.0000 BFGS: 9 16:58:08 -15.569609 0.0000 BFGS: 10 16:58:08 -15.569609 0.0000 Minimization converged after 10 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.3551917315047056e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[3.65840305330165, 4.277274763549056e-33, -1.483963468944765e-33], [6.720955339888857e-33, 3.65840305330165, -2.1682957635813565e-17], [8.280171550673798e-34, -2.1682957635813565e-17, 3.65840305330165]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-1.35519173e-13 -1.35519173e-13 -1.35519173e-13 -3.40694227e-30 1.19915725e-36 -1.10774411e-53] energy per atom = -3.8924022784484826 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.6011, 0, 0], [0, 3.6011, 0], [0, 0, 3.6011]] ========================================= Step Time Energy fmax BFGS: 0 16:58:09 -15.545861 0.2653 BFGS: 1 16:58:09 -15.548772 0.2467 BFGS: 2 16:58:09 -15.569103 0.0346 BFGS: 3 16:58:09 -15.569594 0.0058 BFGS: 4 16:58:09 -15.569609 0.0002 BFGS: 5 16:58:09 -15.569609 0.0000 BFGS: 6 16:58:10 -15.569609 0.0000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.715105260461904e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 6.58050082e-36 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.58050082e-36]] cellpar = Cell([[3.658403053215563, -2.3864912304770107e-32, -8.867654494850657e-33], [-1.8813055029862318e-32, 3.658403053215563, 2.669054117157196e-19], [1.9711117082845874e-32, 2.6690541171571215e-19, 3.658403053215563]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-2.71510526e-11 -2.71510526e-11 -2.71510526e-11 -1.78886158e-27 9.59325801e-36 1.05061798e-52] energy per atom = -3.892402278448495 =============================================== Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0