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 16:50:59 -14.828056 2.055331 BFGS: 1 16:50:59 -14.935810 1.764283 BFGS: 2 16:50:59 -15.063313 1.185024 BFGS: 3 16:50:59 -15.122329 0.503806 BFGS: 4 16:50:59 -15.128993 0.184186 BFGS: 5 16:50:59 -15.130285 0.160986 BFGS: 6 16:50:59 -15.133055 0.009995 BFGS: 7 16:50:59 -15.133061 0.000470 BFGS: 8 16:50:59 -15.133061 0.000001 BFGS: 9 16:51:00 -15.133061 0.000000 Minimization converged after 9 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 6.922910549954246e-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 0.00000000e+00] [1.10202585e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 4.56375468e-35 5.00000000e-01] [1.62137137e-49 4.56375468e-35 5.00000000e-01]] cellpar = Cell([[4.220055808636915, -9.348079368208672e-35, 1.2561827567658736e-36], [2.033333629653011e-35, 4.220055808636914, 2.669949891007168e-18], [-9.127302158918993e-33, 2.6840182801465688e-18, 4.220055808499794]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 6.92291055e-11 6.92291055e-11 -3.98116224e-11 -2.96682447e-26 -1.73031064e-34 -5.15354958e-50] energy per atom = -3.0266122395344928 =============================================== 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.