element(s): ['Mn', 'Pd'] AFLOW prototype label: AB2_oP12_62_c_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.5145', '0.75636957', '1.4841599', '0.83486098', '0.90227726', '0.84324685', '0.57310485', '0.92746801', '0.23477875'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'Pd', 'Pd'] representative atom coordinates = [[0.83486098 0.25 0.90227726] [0.84324685 0.25 0.57310485] [0.92746801 0.25 0.23477875]] spacegroup = 62 cell = [[5.5145, 0, 0], [0, 4.171, 0], [0, 0, 8.1844]] ========================================= Step Time Energy fmax BFGS: 0 13:38:39 -100.678483 5.5119 BFGS: 1 13:38:39 -101.523348 5.2134 BFGS: 2 13:38:39 -102.286261 4.8954 BFGS: 3 13:38:39 -102.977249 4.5634 BFGS: 4 13:38:39 -103.599227 4.2116 BFGS: 5 13:38:39 -104.153533 3.8577 BFGS: 6 13:38:39 -104.642569 3.5027 BFGS: 7 13:38:39 -105.069042 3.1476 BFGS: 8 13:38:39 -105.437565 2.7922 BFGS: 9 13:38:39 -105.754107 2.4346 BFGS: 10 13:38:39 -106.025447 2.0818 BFGS: 11 13:38:39 -106.257777 1.7333 BFGS: 12 13:38:39 -106.456978 1.3870 BFGS: 13 13:38:39 -106.628156 1.1293 BFGS: 14 13:38:39 -106.775164 1.3815 BFGS: 15 13:38:39 -106.901501 1.5570 BFGS: 16 13:38:39 -107.009062 1.6446 BFGS: 17 13:38:39 -107.101806 1.6245 BFGS: 18 13:38:39 -107.183170 1.4787 BFGS: 19 13:38:39 -107.256294 1.0236 BFGS: 20 13:38:39 -107.308942 0.4385 BFGS: 21 13:38:39 -107.330888 0.3426 BFGS: 22 13:38:39 -107.336500 0.4022 BFGS: 23 13:38:39 -107.343502 0.3617 BFGS: 24 13:38:39 -107.348572 0.2103 BFGS: 25 13:38:39 -107.350864 0.0532 BFGS: 26 13:38:39 -107.351255 0.0175 BFGS: 27 13:38:39 -107.351293 0.0088 BFGS: 28 13:38:39 -107.351302 0.0041 BFGS: 29 13:38:39 -107.351304 0.0012 BFGS: 30 13:38:39 -107.351304 0.0006 BFGS: 31 13:38:39 -107.351304 0.0005 BFGS: 32 13:38:40 -107.351304 0.0003 BFGS: 33 13:38:40 -107.351304 0.0001 BFGS: 34 13:38:40 -107.351304 0.0000 BFGS: 35 13:38:40 -107.351304 0.0000 BFGS: 36 13:38:40 -107.351304 0.0000 BFGS: 37 13:38:40 -107.351304 0.0000 BFGS: 38 13:38:40 -107.351304 0.0000 Minimization converged after 38 steps. Maximum force component: 3.854233087498054e-09 eV/Angstrom Maximum stress component: 1.6157419782217106e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[0.87499606 0.25 0.91710957] [0.62500394 0.75 0.41710957] [0.12500394 0.75 0.08289043] [0.37499606 0.25 0.58289043] [0.87368494 0.25 0.58298139] [0.62631506 0.75 0.08298139] [0.12631506 0.75 0.41701861] [0.37368494 0.25 0.91701861] [0.87630527 0.25 0.24891544] [0.62369473 0.75 0.74891544] [0.12369473 0.75 0.75108456] [0.37630527 0.25 0.25108456]] cellpar = Cell([[5.404689844812875, -2.4324320131287443e-36, 0.0], [2.0298624575436776e-36, 3.822482101988565, 0.0], [0.0, 0.0, 8.10414017515193]]) forces = [[-5.47842324e-11 -1.50770335e-30 -1.52992390e-09] [ 5.47842324e-11 1.50770335e-30 -1.52992390e-09] [ 5.47842324e-11 1.50770335e-30 1.52992390e-09] [-5.47842324e-11 -1.50770335e-30 1.52992390e-09] [-3.51714564e-09 3.01540669e-30 3.56690741e-10] [ 3.51714564e-09 1.50770335e-30 3.56690741e-10] [ 3.51714564e-09 3.01540669e-30 -3.56690741e-10] [-3.51714564e-09 -1.50770335e-30 -3.56690741e-10] [ 3.85677522e-10 -1.73577833e-46 3.85423309e-09] [-3.85677522e-10 -3.01540669e-30 3.85423309e-09] [-3.85677522e-10 3.01540669e-30 -3.85423309e-09] [ 3.85677522e-10 -3.01540669e-30 -3.85423309e-09]] stress = [-7.64881409e-11 1.72192902e-12 -1.61574198e-10 0.00000000e+00 0.00000000e+00 4.10750823e-47] energy per atom = -8.945941998101928 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0