element(s): ['Cu', 'Ti'] AFLOW prototype label: A3B_oP8_59_ae_b Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4177', '1.1999683', '1.0464721', '0.32495712', '0.34899121', '0.4958112', '0.84578482'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Cu', 'Ti'] representative atom coordinates = [[0. 0. 0.32495712] [0. 0.2458112 0.84578482] [0. 0.5 0.34899121]] spacegroup = 59 cell = [[4.4177, 0, 0], [0, 5.3011, 0], [0, 0, 4.623]] ========================================= Step Time Energy fmax BFGS: 0 14:54:45 -32.188474 0.261500 BFGS: 1 14:54:45 -32.190674 0.254828 BFGS: 2 14:54:46 -32.209399 0.164471 BFGS: 3 14:54:46 -32.212837 0.103297 BFGS: 4 14:54:46 -32.213942 0.099541 BFGS: 5 14:54:46 -32.217929 0.059834 BFGS: 6 14:54:46 -32.218669 0.066175 BFGS: 7 14:54:46 -32.219171 0.054986 BFGS: 8 14:54:46 -32.219635 0.040560 BFGS: 9 14:54:46 -32.220154 0.035091 BFGS: 10 14:54:46 -32.220427 0.034656 BFGS: 11 14:54:46 -32.220602 0.036080 BFGS: 12 14:54:46 -32.220775 0.036024 BFGS: 13 14:54:46 -32.220936 0.033496 BFGS: 14 14:54:46 -32.221033 0.029569 BFGS: 15 14:54:46 -32.221094 0.026045 BFGS: 16 14:54:46 -32.221172 0.021629 BFGS: 17 14:54:46 -32.221314 0.021178 BFGS: 18 14:54:46 -32.221506 0.025946 BFGS: 19 14:54:46 -32.221657 0.033340 BFGS: 20 14:54:46 -32.221721 0.034296 BFGS: 21 14:54:46 -32.221751 0.032686 BFGS: 22 14:54:46 -32.221799 0.029548 BFGS: 23 14:54:46 -32.221907 0.023409 BFGS: 24 14:54:46 -32.222120 0.024283 BFGS: 25 14:54:46 -32.222434 0.024887 BFGS: 26 14:54:46 -32.222714 0.021708 BFGS: 27 14:54:46 -32.222833 0.018753 BFGS: 28 14:54:46 -32.222861 0.016752 BFGS: 29 14:54:46 -32.222887 0.015037 BFGS: 30 14:54:46 -32.222954 0.016280 BFGS: 31 14:54:47 -32.223076 0.015737 BFGS: 32 14:54:47 -32.223257 0.012935 BFGS: 33 14:54:47 -32.223367 0.006375 BFGS: 34 14:54:47 -32.223379 0.001687 BFGS: 35 14:54:47 -32.223381 0.000728 BFGS: 36 14:54:47 -32.223381 0.000469 BFGS: 37 14:54:47 -32.223382 0.000396 BFGS: 38 14:54:47 -32.223382 0.000374 BFGS: 39 14:54:47 -32.223382 0.000300 BFGS: 40 14:54:47 -32.223382 0.000116 BFGS: 41 14:54:47 -32.223382 0.000016 BFGS: 42 14:54:47 -32.223382 0.000001 BFGS: 43 14:54:47 -32.223382 0.000000 BFGS: 44 14:54:47 -32.223382 0.000000 BFGS: 45 14:54:47 -32.223382 0.000000 BFGS: 46 14:54:47 -32.223382 0.000000 Minimization converged after 46 steps. Maximum force component: 2.289913516648784e-09 eV/Angstrom Maximum stress component: 2.655046936377458e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 3.08307327e-01] [5.00000000e-01 5.00000000e-01 6.91692673e-01] [0.00000000e+00 2.49031906e-01 8.23950233e-01] [4.07576100e-33 7.50968094e-01 8.23950233e-01] [5.00000000e-01 7.49031906e-01 1.76049767e-01] [5.00000000e-01 2.50968094e-01 1.76049767e-01] [0.00000000e+00 5.00000000e-01 3.26429727e-01] [5.00000000e-01 0.00000000e+00 6.73570273e-01]] cellpar = Cell([4.34664369030765, 5.4100231215011485, 4.519747072671048]) forces = [[ 0.00000000e+00 0.00000000e+00 9.13814407e-10] [ 0.00000000e+00 0.00000000e+00 -9.13814407e-10] [ 0.00000000e+00 -2.28991352e-09 -1.62577309e-09] [ 0.00000000e+00 2.28991352e-09 -1.62577309e-09] [ 0.00000000e+00 -2.28991352e-09 1.62577309e-09] [ 5.35765199e-32 2.28991352e-09 1.62577309e-09] [ 0.00000000e+00 0.00000000e+00 2.19725597e-09] [ 0.00000000e+00 0.00000000e+00 -2.19725597e-09]] stress = [-2.65504694e-11 -5.32301925e-12 -2.20003082e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.027922806967911 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0