element(s): ['Fe', 'Ni'] AFLOW prototype label: A3B_tI8_139_ad_b 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: ['3.5246', '2.3552176'] model name: Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.25] [0. 0. 0.5 ]] spacegroup = 139 cell = [[3.5246, 0, 0], [0, 3.5246, 0], [0, 0, 8.3012]] ========================================= Step Time Energy fmax BFGS: 0 16:34:40 -13.513931 1.947171 BFGS: 1 16:34:41 -13.581444 1.931858 BFGS: 2 16:34:42 -13.698726 1.900579 BFGS: 3 16:34:42 -13.811015 1.863860 BFGS: 4 16:34:43 -13.918178 1.821068 BFGS: 5 16:34:44 -14.020069 1.771598 BFGS: 6 16:34:46 -14.116528 1.714875 BFGS: 7 16:34:47 -14.207389 1.650404 BFGS: 8 16:34:48 -14.292487 1.577689 BFGS: 9 16:34:49 -14.371653 1.496271 BFGS: 10 16:34:50 -14.444722 1.405758 BFGS: 11 16:34:51 -14.511544 1.305846 BFGS: 12 16:34:51 -14.572000 1.196345 BFGS: 13 16:34:53 -14.626019 1.077219 BFGS: 14 16:34:54 -14.673602 0.948550 BFGS: 15 16:34:55 -14.714852 0.810601 BFGS: 16 16:34:56 -14.750025 0.664222 BFGS: 17 16:34:57 -14.779600 0.539510 BFGS: 18 16:34:58 -14.804376 0.593365 BFGS: 19 16:34:59 -14.825572 0.633267 BFGS: 20 16:34:59 -14.844906 0.653367 BFGS: 21 16:35:00 -14.864496 0.645944 BFGS: 22 16:35:00 -14.886491 0.601196 BFGS: 23 16:35:01 -14.912534 0.504834 BFGS: 24 16:35:01 -14.940863 0.339553 BFGS: 25 16:35:02 -14.959406 0.198158 BFGS: 26 16:35:03 -14.964591 0.079402 BFGS: 27 16:35:04 -14.965289 0.026226 BFGS: 28 16:35:05 -14.965450 0.004558 BFGS: 29 16:35:06 -14.965460 0.001011 BFGS: 30 16:35:07 -14.965461 0.000113 BFGS: 31 16:35:08 -14.965461 0.000004 BFGS: 32 16:35:09 -14.965461 0.000000 BFGS: 33 16:35:10 -14.965461 0.000000 Minimization converged after 33 steps. Maximum force component: 3.9334649817515423e-31 eV/Angstrom Maximum stress component: 6.072450100248412e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [4.96341444e-34 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.5457793698878852, -2.550631585090906e-36, -6.581547841438726e-32], [-2.1997487528236783e-36, 3.5457793698878834, -4.455446134569072e-18], [-2.3201420563937163e-32, -1.2750656566560498e-17, 7.09156870413378]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.37051051e-32 -7.07237893e-49 3.93346498e-31] [-5.71959176e-64 -3.14327953e-49 1.74820666e-31] [-4.37051051e-32 7.07237893e-49 -3.93346498e-31] [ 7.86443867e-64 4.32200935e-49 -2.40378416e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-6.07245010e-11 -6.07245010e-11 -3.52956558e-11 -1.45789838e-26 6.12740308e-35 1.36055680e-50] energy per atom = -1.8706825918940833 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0