element(s): ['H', 'Mg'] AFLOW prototype label: A2B_oP12_62_2c_c 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: ['5.2712', '0.58825315', '1.131526', '0.63922833', '0.57446178', '0.023082521', '0.33182482', '0.75216342', '0.89681864'] model name: Sim_LAMMPS_ADP_SmirnovaStarikovVlasova_2018_MgH__SM_899925688973_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'Mg'] representative atom coordinates = [[0.63922833 0.25 0.57446178] [0.02308252 0.25 0.33182482] [0.75216342 0.25 0.89681864]] spacegroup = 62 cell = [[5.2712, 0, 0], [0, 3.1008, 0], [0, 0, 5.9645]] ========================================= Step Time Energy fmax BFGS: 0 17:40:45 -34.807655 0.4786 BFGS: 1 17:40:45 -34.818380 0.4660 BFGS: 2 17:40:45 -34.879228 0.3776 BFGS: 3 17:40:45 -34.913664 0.2964 BFGS: 4 17:40:45 -34.928104 0.2237 BFGS: 5 17:40:45 -34.932640 0.1963 BFGS: 6 17:40:45 -34.944002 0.1607 BFGS: 7 17:40:45 -34.955594 0.1339 BFGS: 8 17:40:45 -34.963533 0.1049 BFGS: 9 17:40:45 -34.966574 0.1029 BFGS: 10 17:40:45 -34.968347 0.0984 BFGS: 11 17:40:45 -34.970833 0.0945 BFGS: 12 17:40:45 -34.974413 0.0959 BFGS: 13 17:40:45 -34.977759 0.1059 BFGS: 14 17:40:45 -34.979454 0.1173 BFGS: 15 17:40:45 -34.980143 0.1222 BFGS: 16 17:40:45 -34.981011 0.1233 BFGS: 17 17:40:45 -34.982920 0.1167 BFGS: 18 17:40:45 -34.986015 0.0929 BFGS: 19 17:40:45 -34.988996 0.0541 BFGS: 20 17:40:45 -34.990592 0.0328 BFGS: 21 17:40:45 -34.991015 0.0338 BFGS: 22 17:40:45 -34.991250 0.0321 BFGS: 23 17:40:45 -34.991758 0.0286 BFGS: 24 17:40:45 -34.992517 0.0284 BFGS: 25 17:40:45 -34.993232 0.0299 BFGS: 26 17:40:45 -34.993555 0.0217 BFGS: 27 17:40:45 -34.993655 0.0194 BFGS: 28 17:40:45 -34.993734 0.0182 BFGS: 29 17:40:45 -34.993858 0.0174 BFGS: 30 17:40:45 -34.993975 0.0159 BFGS: 31 17:40:45 -34.994034 0.0135 BFGS: 32 17:40:45 -34.994055 0.0110 BFGS: 33 17:40:45 -34.994069 0.0099 BFGS: 34 17:40:45 -34.994108 0.0088 BFGS: 35 17:40:45 -34.994152 0.0082 BFGS: 36 17:40:45 -34.994185 0.0067 BFGS: 37 17:40:45 -34.994199 0.0065 BFGS: 38 17:40:45 -34.994204 0.0071 BFGS: 39 17:40:45 -34.994213 0.0078 BFGS: 40 17:40:45 -34.994234 0.0084 BFGS: 41 17:40:45 -34.994277 0.0085 BFGS: 42 17:40:45 -34.994341 0.0090 BFGS: 43 17:40:45 -34.994393 0.0055 BFGS: 44 17:40:45 -34.994411 0.0040 BFGS: 45 17:40:46 -34.994415 0.0040 BFGS: 46 17:40:46 -34.994417 0.0037 BFGS: 47 17:40:46 -34.994421 0.0031 BFGS: 48 17:40:46 -34.994428 0.0023 BFGS: 49 17:40:46 -34.994435 0.0016 BFGS: 50 17:40:46 -34.994438 0.0005 BFGS: 51 17:40:46 -34.994438 0.0001 BFGS: 52 17:40:46 -34.994438 0.0000 BFGS: 53 17:40:46 -34.994438 0.0000 BFGS: 54 17:40:46 -34.994438 0.0000 BFGS: 55 17:40:46 -34.994438 0.0000 Minimization converged after 55 steps. Maximum force component: 1.2186500853578197e-09 eV/Angstrom Maximum stress component: 4.0174199519016966e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[0.64026978 0.25 0.58120558] [0.85973022 0.75 0.08120558] [0.35973022 0.75 0.41879442] [0.14026978 0.25 0.91879442] [0.02673779 0.25 0.33345235] [0.47326221 0.75 0.83345235] [0.97326221 0.75 0.66654765] [0.52673779 0.25 0.16654765] [0.75504073 0.25 0.89354214] [0.74495927 0.75 0.39354214] [0.24495927 0.75 0.10645786] [0.25504073 0.25 0.60645786]] cellpar = Cell([[5.197557317200143, -5.404352152961155e-36, 0.0], [5.309398795252202e-37, 3.235640231577219, 0.0], [0.0, 0.0, 6.106841205105678]]) forces = [[ 1.21865009e-09 2.49264656e-33 8.17962140e-10] [-1.21865009e-09 -4.98529313e-33 8.17962140e-10] [-1.21865009e-09 -4.98529313e-33 -8.17962140e-10] [ 1.21865009e-09 -1.26713643e-45 -8.17962140e-10] [ 2.53204412e-10 -2.63278638e-46 1.01576612e-09] [-2.53204412e-10 3.89476026e-35 1.01576612e-09] [-2.53204412e-10 2.63278638e-46 -1.01576612e-09] [ 2.53204412e-10 -2.63278638e-46 -1.01576612e-09] [-1.46887227e-10 2.49264656e-33 1.31398980e-10] [ 1.46887227e-10 -2.49264656e-33 1.31398980e-10] [ 1.46887227e-10 -1.52731418e-46 -1.31398980e-10] [-1.46887227e-10 1.24632328e-33 -1.31398980e-10]] stress = [ 1.36499994e-12 4.01741995e-11 1.81940684e-11 0.00000000e+00 0.00000000e+00 -9.16159224e-35] energy per atom = -2.9162031589032025 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0