element(s): ['Co'] AFLOW prototype label: A_oC4_63_c Parameter names: ['a', 'b/a', 'c/a', 'y1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4688', '2.0780541', '1.6128483', '0.3625698'] model name: EAM_Dynamo_PunMishin_2012_Co__MO_885079680379_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co'] representative atom coordinates = [[0. 0.3625698 0.25 ]] spacegroup = 63 cell = [[2.4688, 0, 0], [0, 5.1303, 0], [0, 0, 3.9818]] ========================================= Step Time Energy fmax BFGS: 0 15:45:04 -16.844929 1.578609 BFGS: 1 15:45:04 -16.909490 1.510922 BFGS: 2 15:45:04 -17.032119 1.363980 BFGS: 3 15:45:04 -17.129648 1.220131 BFGS: 4 15:45:04 -17.205102 1.079430 BFGS: 5 15:45:04 -17.262693 0.938881 BFGS: 6 15:45:04 -17.307336 0.795039 BFGS: 7 15:45:04 -17.343919 0.745910 BFGS: 8 15:45:05 -17.376485 0.902347 BFGS: 9 15:45:05 -17.407778 1.000132 BFGS: 10 15:45:05 -17.439425 1.027440 BFGS: 11 15:45:05 -17.472448 0.968158 BFGS: 12 15:45:05 -17.507745 0.791656 BFGS: 13 15:45:05 -17.544185 0.429102 BFGS: 14 15:45:05 -17.560743 0.200573 BFGS: 15 15:45:05 -17.564101 0.036513 BFGS: 16 15:45:05 -17.564198 0.009151 BFGS: 17 15:45:05 -17.564203 0.007869 BFGS: 18 15:45:05 -17.564205 0.006488 BFGS: 19 15:45:05 -17.564209 0.006269 BFGS: 20 15:45:05 -17.564214 0.004629 BFGS: 21 15:45:05 -17.564216 0.001624 BFGS: 22 15:45:05 -17.564217 0.000648 BFGS: 23 15:45:05 -17.564217 0.000502 BFGS: 24 15:45:05 -17.564217 0.000431 BFGS: 25 15:45:05 -17.564217 0.000241 BFGS: 26 15:45:05 -17.564217 0.000236 BFGS: 27 15:45:05 -17.564217 0.000087 BFGS: 28 15:45:05 -17.564217 0.000012 BFGS: 29 15:45:05 -17.564217 0.000001 BFGS: 30 15:45:05 -17.564217 0.000000 BFGS: 31 15:45:05 -17.564217 0.000000 Minimization converged after 31 steps. Maximum force component: 7.704669172624302e-11 eV/Angstrom Maximum stress component: 1.1542263432891723e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Co'] basis = [[0. 0.33333333 0.25 ] [0. 0.66666667 0.75 ] [0.5 0.83333333 0.25 ] [0.5 0.16666667 0.75 ]] cellpar = Cell([[2.518662071393231, 5.76158580834233e-36, 0.0], [-7.548749535185036e-36, 4.3624506753417425, 0.0], [0.0, 0.0, 4.05569997363253]]) forces = [[ 1.55224534e-32 7.70466917e-11 1.99961447e-31] [-1.55224534e-32 -7.70466917e-11 -1.99961447e-31] [ 7.76122672e-33 7.70466917e-11 1.99961447e-31] [-7.76122672e-33 -7.70466917e-11 -1.99961447e-31]] stress = [-1.15422634e-10 2.98435769e-11 -3.05044607e-11 0.00000000e+00 0.00000000e+00 5.60905931e-34] energy per atom = -4.374251271680899 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC4_63_c, while relaxed is A_hP2_194_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.