element(s): ['C', 'Fe'] AFLOW prototype label: AB3_hP8_182_c_g Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.998', '0.90814326', '0.31261232'] model name: EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ] [0.31261232 0. 0. ]] spacegroup = 182 cell = [[4.998, 0, 0], [-2.499, 4.3283949681146, 0], [0, 0, 4.5389]] ========================================= Step Time Energy fmax BFGS: 0 12:38:41 -29.633074 2.893014 BFGS: 1 12:38:41 -30.152307 2.625812 BFGS: 2 12:38:41 -30.638414 2.285570 BFGS: 3 12:38:41 -30.992635 1.952125 BFGS: 4 12:38:41 -31.241873 1.654377 BFGS: 5 12:38:41 -31.422007 2.025119 BFGS: 6 12:38:41 -32.447849 9.291547 BFGS: 7 12:38:41 -34.051657 6.068288 BFGS: 8 12:38:41 -34.242878 1.852754 BFGS: 9 12:38:41 -34.404245 1.794408 BFGS: 10 12:38:41 -34.820959 1.641196 BFGS: 11 12:38:41 -35.165905 1.392660 BFGS: 12 12:38:41 -35.482727 2.154204 BFGS: 13 12:38:41 -35.747125 2.197958 BFGS: 14 12:38:41 -35.926055 1.657454 BFGS: 15 12:38:41 -35.985511 0.434014 BFGS: 16 12:38:41 -35.989302 0.259208 BFGS: 17 12:38:41 -35.993847 0.530078 BFGS: 18 12:38:41 -36.002783 0.744499 BFGS: 19 12:38:41 -36.017264 0.786500 BFGS: 20 12:38:41 -36.031146 0.773204 BFGS: 21 12:38:41 -36.043998 0.769059 BFGS: 22 12:38:41 -36.055599 0.761348 BFGS: 23 12:38:41 -36.065890 0.746090 BFGS: 24 12:38:41 -36.074886 0.724083 BFGS: 25 12:38:41 -36.082657 0.691154 BFGS: 26 12:38:42 -36.089411 0.667299 BFGS: 27 12:38:42 -36.095164 0.460671 BFGS: 28 12:38:42 -36.095772 0.241864 BFGS: 29 12:38:42 -36.097275 0.078881 BFGS: 30 12:38:42 -36.097544 0.085680 BFGS: 31 12:38:42 -36.097662 0.025741 BFGS: 32 12:38:42 -36.097667 0.005136 BFGS: 33 12:38:42 -36.097667 0.000102 BFGS: 34 12:38:42 -36.097667 0.000005 BFGS: 35 12:38:42 -36.097667 0.000000 BFGS: 36 12:38:42 -36.097667 0.000000 Minimization converged after 36 steps. Maximum force component: 1.5816269221663647e-09 eV/Angstrom Maximum stress component: 2.010374466708128e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[3.33333330e-01 6.66666670e-01 2.50000000e-01] [6.66666663e-01 3.33333337e-01 7.50000000e-01] [3.14710092e-01 3.33333344e-09 0.00000000e+00] [9.99999997e-01 3.14710099e-01 1.43057492e-32] [6.85289901e-01 6.85289908e-01 0.00000000e+00] [6.85289901e-01 3.33333344e-09 5.00000000e-01] [9.99999997e-01 6.85289908e-01 5.00000000e-01] [3.14710092e-01 3.14710099e-01 5.00000000e-01]] cellpar = Cell([[4.483408109030553, -2.5017586756114955e-17, -9.067387587319816e-37], [-2.2417040545152767, 3.882745317953607, 2.475872065600736e-36], [-2.2173724541304314e-35, 8.699095004512733e-36, 4.605303319451179]]) forces = [[-4.24414246e-29 2.45035679e-29 3.87514000e-29] [ 5.65885661e-29 -3.26714239e-29 1.21098125e-29] [ 1.58162692e-09 -8.82553802e-27 -1.93757000e-29] [-7.90813461e-10 1.36972909e-09 -1.33207937e-29] [-7.90813461e-10 -1.36972909e-09 2.42196250e-29] [-1.58162692e-09 8.83140867e-27 -1.13529492e-30] [ 7.90813461e-10 -1.36972909e-09 -1.93757000e-29] [ 7.90813461e-10 1.36972909e-09 5.53548422e-46]] stress = [ 1.69002823e-10 1.69002823e-10 2.01037447e-10 1.71643397e-45 1.59582939e-45 -1.62779250e-26] energy per atom = -4.51220839828036 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0