element(s): ['Fe', 'P'] AFLOW prototype label: A4B_tP5_123_ace_b 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: ['4.2832', '1.0202419'] model name: EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'P'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0. ] [0. 0.5 0.5] [0. 0. 0.5]] spacegroup = 123 cell = [[4.2832, 0, 0], [0, 4.2832, 0], [0, 0, 4.3699]] ========================================= Step Time Energy fmax BFGS: 0 15:44:30 -14.828056 2.055331 BFGS: 1 15:44:30 -14.935810 1.764283 BFGS: 2 15:44:30 -15.063313 1.185024 BFGS: 3 15:44:30 -15.122329 0.503806 BFGS: 4 15:44:30 -15.128993 0.184186 BFGS: 5 15:44:31 -15.130285 0.160986 BFGS: 6 15:44:31 -15.133055 0.009995 BFGS: 7 15:44:31 -15.133061 0.000470 BFGS: 8 15:44:31 -15.133061 0.000001 BFGS: 9 15:44:31 -15.133061 0.000000 Minimization converged after 9 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 6.923210063528309e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'P'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 1.42617334e-36] [9.18354876e-51 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.42617334e-36 5.00000000e-01] [1.01335710e-50 1.42617334e-36 5.00000000e-01]] cellpar = Cell([[4.220055808636918, -9.132946847612673e-35, -6.936383563860522e-37], [2.05681869457676e-35, 4.220055808636918, 5.741231913290869e-20], [-3.6367042022594205e-34, 5.788098361148969e-20, 4.220055808499789]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 6.92321006e-11 6.92321006e-11 -3.98148505e-11 -6.88419542e-27 1.43158809e-34 7.87141606e-50] energy per atom = -3.0266122395344945 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A4B_tP5_123_ace_b, while relaxed is A4B_cP5_221_ac_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.