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 10:53:52 -34.807655 0.478587 BFGS: 1 10:53:52 -34.818380 0.465959 BFGS: 2 10:53:52 -34.879228 0.377554 BFGS: 3 10:53:52 -34.913664 0.296400 BFGS: 4 10:53:52 -34.928104 0.223694 BFGS: 5 10:53:52 -34.932640 0.196264 BFGS: 6 10:53:52 -34.944002 0.160683 BFGS: 7 10:53:52 -34.955594 0.133927 BFGS: 8 10:53:52 -34.963533 0.104862 BFGS: 9 10:53:52 -34.966574 0.102890 BFGS: 10 10:53:52 -34.968347 0.098418 BFGS: 11 10:53:52 -34.970833 0.094526 BFGS: 12 10:53:52 -34.974413 0.095936 BFGS: 13 10:53:52 -34.977759 0.105875 BFGS: 14 10:53:52 -34.979454 0.117343 BFGS: 15 10:53:52 -34.980143 0.122214 BFGS: 16 10:53:52 -34.981011 0.123271 BFGS: 17 10:53:52 -34.982920 0.116746 BFGS: 18 10:53:52 -34.986015 0.092924 BFGS: 19 10:53:53 -34.988996 0.054061 BFGS: 20 10:53:53 -34.990592 0.032834 BFGS: 21 10:53:53 -34.991015 0.033808 BFGS: 22 10:53:53 -34.991250 0.032091 BFGS: 23 10:53:53 -34.991758 0.028637 BFGS: 24 10:53:53 -34.992517 0.028383 BFGS: 25 10:53:53 -34.993232 0.029919 BFGS: 26 10:53:53 -34.993555 0.021723 BFGS: 27 10:53:53 -34.993655 0.019425 BFGS: 28 10:53:53 -34.993734 0.018244 BFGS: 29 10:53:53 -34.993858 0.017372 BFGS: 30 10:53:53 -34.993975 0.015943 BFGS: 31 10:53:53 -34.994034 0.013530 BFGS: 32 10:53:53 -34.994055 0.010994 BFGS: 33 10:53:53 -34.994069 0.009940 BFGS: 34 10:53:53 -34.994108 0.008788 BFGS: 35 10:53:53 -34.994152 0.008232 BFGS: 36 10:53:53 -34.994185 0.006724 BFGS: 37 10:53:53 -34.994199 0.006547 BFGS: 38 10:53:53 -34.994204 0.007148 BFGS: 39 10:53:53 -34.994213 0.007782 BFGS: 40 10:53:53 -34.994234 0.008403 BFGS: 41 10:53:53 -34.994277 0.008536 BFGS: 42 10:53:53 -34.994341 0.009022 BFGS: 43 10:53:53 -34.994393 0.005540 BFGS: 44 10:53:53 -34.994411 0.003994 BFGS: 45 10:53:53 -34.994415 0.003964 BFGS: 46 10:53:53 -34.994417 0.003746 BFGS: 47 10:53:53 -34.994421 0.003068 BFGS: 48 10:53:53 -34.994428 0.002321 BFGS: 49 10:53:53 -34.994435 0.001632 BFGS: 50 10:53:53 -34.994438 0.000528 BFGS: 51 10:53:53 -34.994438 0.000079 BFGS: 52 10:53:53 -34.994438 0.000009 BFGS: 53 10:53:53 -34.994438 0.000000 BFGS: 54 10:53:53 -34.994438 0.000000 BFGS: 55 10:53:53 -34.994438 0.000000 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