element(s): ['Al', 'Ni'] AFLOW prototype label: A3B_oP16_62_cd_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5475', '1.1260023', '0.73505918', '0.0069209499', '0.41270791', '0.36993921', '0.5595401', '0.8282189', '0.94590002', '0.13714974'] model name: EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni'] representative atom coordinates = [[0.00692095 0.25 0.41270791] [0.8282189 0.94590002 0.13714974] [0.36993921 0.25 0.5595401 ]] spacegroup = 62 cell = [[6.5475, 0, 0], [0, 7.3725, 0], [0, 0, 4.8128]] ========================================= Step Time Energy fmax BFGS: 0 16:26:32 -70.919091 0.363548 BFGS: 1 16:26:32 -70.939309 0.297960 BFGS: 2 16:26:32 -71.004139 0.227490 BFGS: 3 16:26:32 -71.009962 0.224028 BFGS: 4 16:26:32 -71.032962 0.193381 BFGS: 5 16:26:32 -71.035133 0.186639 BFGS: 6 16:26:32 -71.046739 0.109280 BFGS: 7 16:26:32 -71.048375 0.089289 BFGS: 8 16:26:33 -71.049388 0.075357 BFGS: 9 16:26:33 -71.050213 0.066513 BFGS: 10 16:26:33 -71.052040 0.054808 BFGS: 11 16:26:33 -71.053409 0.058991 BFGS: 12 16:26:33 -71.054234 0.055642 BFGS: 13 16:26:33 -71.054680 0.052168 BFGS: 14 16:26:33 -71.055176 0.047629 BFGS: 15 16:26:33 -71.055739 0.044780 BFGS: 16 16:26:33 -71.056238 0.045276 BFGS: 17 16:26:33 -71.056674 0.047195 BFGS: 18 16:26:33 -71.057251 0.048073 BFGS: 19 16:26:33 -71.058138 0.051867 BFGS: 20 16:26:33 -71.059114 0.048508 BFGS: 21 16:26:33 -71.059647 0.031997 BFGS: 22 16:26:33 -71.059824 0.019217 BFGS: 23 16:26:33 -71.059892 0.017812 BFGS: 24 16:26:33 -71.060011 0.018888 BFGS: 25 16:26:33 -71.060197 0.019365 BFGS: 26 16:26:33 -71.060406 0.018686 BFGS: 27 16:26:33 -71.060512 0.017132 BFGS: 28 16:26:33 -71.060545 0.015913 BFGS: 29 16:26:33 -71.060567 0.014705 BFGS: 30 16:26:34 -71.060606 0.012333 BFGS: 31 16:26:34 -71.060656 0.010364 BFGS: 32 16:26:34 -71.060694 0.008823 BFGS: 33 16:26:34 -71.060710 0.007366 BFGS: 34 16:26:34 -71.060719 0.006462 BFGS: 35 16:26:34 -71.060734 0.005508 BFGS: 36 16:26:34 -71.060763 0.007640 BFGS: 37 16:26:34 -71.060806 0.009441 BFGS: 38 16:26:34 -71.060839 0.006541 BFGS: 39 16:26:34 -71.060850 0.002418 BFGS: 40 16:26:34 -71.060851 0.001467 BFGS: 41 16:26:35 -71.060852 0.001412 BFGS: 42 16:26:35 -71.060853 0.001388 BFGS: 43 16:26:35 -71.060855 0.001305 BFGS: 44 16:26:35 -71.060856 0.000770 BFGS: 45 16:26:35 -71.060856 0.000208 BFGS: 46 16:26:35 -71.060856 0.000020 BFGS: 47 16:26:35 -71.060856 0.000001 BFGS: 48 16:26:35 -71.060856 0.000000 BFGS: 49 16:26:35 -71.060856 0.000000 Minimization converged after 49 steps. Maximum force component: 2.283182415712911e-09 eV/Angstrom Maximum stress component: 4.0454376550726447e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.01627305 0.25 0.40553827] [0.48372695 0.75 0.90553827] [0.98372695 0.75 0.59446173] [0.51627305 0.25 0.09446173] [0.83248401 0.94356595 0.13224965] [0.66751599 0.05643405 0.63224965] [0.16751599 0.44356595 0.86775035] [0.33248401 0.55643405 0.36775035] [0.16751599 0.05643405 0.86775035] [0.33248401 0.94356595 0.36775035] [0.83248401 0.55643405 0.13224965] [0.66751599 0.44356595 0.63224965] [0.36831706 0.25 0.57069139] [0.13168294 0.75 0.07069139] [0.63168294 0.75 0.42930861] [0.86831706 0.25 0.92930861]] cellpar = Cell([[6.548271155651161, 1.2215718533251752e-36, 0.0], [5.766596280231689e-38, 7.3496376057902335, 0.0], [0.0, 0.0, 4.714446493664123]]) forces = [[ 2.69205979e-10 5.02200412e-47 8.15606164e-10] [-2.69205979e-10 -9.05912777e-32 8.15606164e-10] [-2.69205979e-10 -5.02200412e-47 -8.15606164e-10] [ 2.69205979e-10 5.02200412e-47 -8.15606164e-10] [ 3.68135327e-11 8.15885253e-10 2.34115193e-10] [-3.68135327e-11 -8.15885253e-10 2.34115193e-10] [-3.68135327e-11 8.15885253e-10 -2.34115193e-10] [ 3.68135327e-11 -8.15885253e-10 -2.34115193e-10] [-3.68135327e-11 -8.15885253e-10 -2.34115193e-10] [ 3.68135327e-11 8.15885253e-10 -2.34115193e-10] [ 3.68135327e-11 -8.15885253e-10 2.34115193e-10] [-3.68135327e-11 8.15885253e-10 2.34115193e-10] [-1.24220523e-10 7.92673680e-31 2.28318242e-09] [ 1.24220523e-10 2.31731844e-47 2.28318242e-09] [ 1.24220523e-10 2.31731844e-47 -2.28318242e-09] [-1.24220523e-10 -2.31731844e-47 -2.28318242e-09]] stress = [ 4.04543766e-11 -3.01821021e-11 3.95947022e-11 0.00000000e+00 0.00000000e+00 1.02444317e-33] energy per atom = -3.636702542030192 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0