element(s): ['Co'] AFLOW prototype label: A_tI2_139_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: ['2.9317', '0.99628202'] model name: EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co'] representative atom coordinates = [[0 0 0]] spacegroup = 139 cell = [[2.9317, 0, 0], [0, 2.9317, 0], [0, 0, 2.9208]] ========================================= Step Time Energy fmax BFGS: 0 14:57:06 -8.538202 1.034083 BFGS: 1 14:57:06 -8.580418 0.855148 BFGS: 2 14:57:06 -8.656328 0.144869 BFGS: 3 14:57:06 -8.658217 0.015523 BFGS: 4 14:57:06 -8.658235 0.003939 BFGS: 5 14:57:06 -8.658236 0.005488 BFGS: 6 14:57:06 -8.658238 0.007751 BFGS: 7 14:57:07 -8.658244 0.013204 BFGS: 8 14:57:07 -8.658286 0.040489 BFGS: 9 14:57:07 -8.657942 0.248807 BFGS: 10 14:57:07 -8.658420 0.062432 BFGS: 11 14:57:07 -8.658480 0.102493 BFGS: 12 14:57:07 -8.658512 0.110482 BFGS: 13 14:57:07 -8.659195 0.185179 BFGS: 14 14:57:07 -8.658679 0.200224 BFGS: 15 14:57:07 -8.659999 0.188491 BFGS: 16 14:57:07 -8.660449 0.178560 BFGS: 17 14:57:07 -8.660851 0.059026 BFGS: 18 14:57:07 -8.662395 0.051371 BFGS: 19 14:57:07 -8.662555 0.023063 BFGS: 20 14:57:08 -8.662575 0.009604 BFGS: 21 14:57:08 -8.662583 0.001626 BFGS: 22 14:57:08 -8.662583 0.000199 BFGS: 23 14:57:08 -8.662583 0.000008 BFGS: 24 14:57:08 -8.662583 0.000002 BFGS: 25 14:57:08 -8.662583 0.000000 Minimization converged after 25 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.0768725968613229e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.8954872117270734, 5.81612001580447e-37, -1.0626369633264655e-32], [4.6609887667666415e-36, 2.8954872117270734, -5.886732670601687e-18], [-9.442537479627398e-34, -4.5954557333951616e-18, 2.676169165144712]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 4.53850058e-11 4.53850058e-11 1.07687260e-10 2.13726904e-26 -3.97672221e-34 -1.06374396e-49] energy per atom = -4.33129157692301 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0