element(s): ['Fe'] AFLOW prototype label: A_tP1_123_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.2256', '1.0359004'] model name: EAM_Dynamo_MendelevHanSrolovitz_2003Potential5_Fe__MO_942420706858_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe'] representative atom coordinates = [[0 0 0]] spacegroup = 123 cell = [[2.2256, 0, 0], [0, 2.2256, 0], [0, 0, 2.3055]] ========================================= Step Time Energy fmax BFGS: 0 17:41:57 -3.352929 1.037713 BFGS: 1 17:41:57 -3.368523 0.827054 BFGS: 2 17:41:57 -3.365754 1.347408 BFGS: 3 17:41:57 -3.380311 0.301678 BFGS: 4 17:41:57 -3.381454 0.092527 BFGS: 5 17:41:57 -3.381562 0.009600 BFGS: 6 17:41:57 -3.381564 0.004082 BFGS: 7 17:41:57 -3.381564 0.000428 BFGS: 8 17:41:57 -3.381564 0.000046 BFGS: 9 17:41:57 -3.381564 0.000001 BFGS: 10 17:41:57 -3.381564 0.000000 BFGS: 11 17:41:57 -3.381564 0.000000 Minimization converged after 11 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.250546131112934e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe'] basis = [[0. 0. 0.]] cellpar = Cell([[2.2092173127091552, 7.725296435573754e-35, 3.361112312744161e-35], [3.3254866524666647e-35, 2.2092173127091557, 1.434494830029455e-17], [5.2227995570041564e-33, 1.4185255530230922e-17, 2.2092173126826626]]) forces = [[0. 0. 0.]] stress = [ 4.25054613e-11 4.25054613e-11 3.68511013e-12 -2.16136535e-27 -9.17749973e-44 5.11023676e-59] energy per atom = -3.38156430403938 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tP1_123_a, while relaxed is A_cP1_221_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.