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 16:18:59 -8.538202 1.034083 BFGS: 1 16:18:59 -8.580418 0.855148 BFGS: 2 16:18:59 -8.656328 0.144869 BFGS: 3 16:18:59 -8.658217 0.015523 BFGS: 4 16:18:59 -8.658235 0.003939 BFGS: 5 16:18:59 -8.658236 0.005488 BFGS: 6 16:18:59 -8.658238 0.007751 BFGS: 7 16:18:59 -8.658244 0.013204 BFGS: 8 16:18:59 -8.658286 0.040489 BFGS: 9 16:18:59 -8.657942 0.248807 BFGS: 10 16:18:59 -8.658420 0.062432 BFGS: 11 16:18:59 -8.658480 0.102493 BFGS: 12 16:18:59 -8.658512 0.110482 BFGS: 13 16:18:59 -8.659195 0.185179 BFGS: 14 16:18:59 -8.658679 0.200224 BFGS: 15 16:18:59 -8.659999 0.188491 BFGS: 16 16:18:59 -8.660449 0.178560 BFGS: 17 16:18:59 -8.660851 0.059026 BFGS: 18 16:18:59 -8.662395 0.051371 BFGS: 19 16:18:59 -8.662555 0.023063 BFGS: 20 16:18:59 -8.662575 0.009604 BFGS: 21 16:18:59 -8.662583 0.001626 BFGS: 22 16:18:59 -8.662583 0.000199 BFGS: 23 16:18:59 -8.662583 0.000008 BFGS: 24 16:19:00 -8.662583 0.000002 BFGS: 25 16:19:00 -8.662583 0.000000 Minimization converged after 25 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.0768589118028496e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.895487211727072, 1.3438819381371158e-35, -3.3116097257473346e-34], [1.6626530502897951e-37, 2.895487211727071, -1.4947631445872803e-17], [-1.4784756402120062e-32, -1.5040983669398237e-17, 2.6761691651447115]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [4.53836850e-11 4.53836850e-11 1.07685891e-10 7.64432582e-27 1.24272566e-35 6.05897591e-52] energy per atom = -4.331291576923012 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0