element(s): ['H', 'Mg'] AFLOW prototype label: A2B_oP12_60_d_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.492', '1.2003785', '1.0901603', '0.66919592', '0.72834197', '0.10799033', '0.91981706'] model name: Sim_LAMMPS_ADP_SmirnovaStarikovVlasova_2018_MgH__SM_899925688973_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'Mg'] representative atom coordinates = [[0.72834197 0.10799033 0.91981706] [0. 0.66919592 0.25 ]] spacegroup = 60 cell = [[4.492, 0, 0], [0, 5.3921, 0], [0, 0, 4.897]] ========================================= Step Time Energy fmax BFGS: 0 15:34:11 -35.397315 0.1870 BFGS: 1 15:34:11 -35.399921 0.1840 BFGS: 2 15:34:11 -35.424136 0.1176 BFGS: 3 15:34:11 -35.425643 0.1067 BFGS: 4 15:34:11 -35.432254 0.0353 BFGS: 5 15:34:11 -35.432639 0.0277 BFGS: 6 15:34:11 -35.432810 0.0278 BFGS: 7 15:34:11 -35.433045 0.0308 BFGS: 8 15:34:11 -35.433496 0.0303 BFGS: 9 15:34:11 -35.433886 0.0210 BFGS: 10 15:34:11 -35.434065 0.0103 BFGS: 11 15:34:11 -35.434100 0.0113 BFGS: 12 15:34:11 -35.434116 0.0110 BFGS: 13 15:34:11 -35.434149 0.0094 BFGS: 14 15:34:11 -35.434196 0.0075 BFGS: 15 15:34:11 -35.434240 0.0050 BFGS: 16 15:34:11 -35.434257 0.0033 BFGS: 17 15:34:11 -35.434260 0.0034 BFGS: 18 15:34:11 -35.434261 0.0033 BFGS: 19 15:34:11 -35.434263 0.0031 BFGS: 20 15:34:11 -35.434267 0.0026 BFGS: 21 15:34:11 -35.434270 0.0025 BFGS: 22 15:34:11 -35.434271 0.0026 BFGS: 23 15:34:11 -35.434272 0.0026 BFGS: 24 15:34:11 -35.434272 0.0026 BFGS: 25 15:34:11 -35.434273 0.0023 BFGS: 26 15:34:11 -35.434276 0.0017 BFGS: 27 15:34:11 -35.434279 0.0013 BFGS: 28 15:34:11 -35.434280 0.0009 BFGS: 29 15:34:11 -35.434281 0.0007 BFGS: 30 15:34:11 -35.434281 0.0006 BFGS: 31 15:34:11 -35.434281 0.0006 BFGS: 32 15:34:11 -35.434281 0.0005 BFGS: 33 15:34:11 -35.434281 0.0005 BFGS: 34 15:34:12 -35.434281 0.0004 BFGS: 35 15:34:12 -35.434282 0.0003 BFGS: 36 15:34:12 -35.434282 0.0002 BFGS: 37 15:34:12 -35.434282 0.0001 BFGS: 38 15:34:12 -35.434282 0.0000 BFGS: 39 15:34:12 -35.434282 0.0000 BFGS: 40 15:34:12 -35.434282 0.0000 BFGS: 41 15:34:12 -35.434282 0.0000 Minimization converged after 41 steps. Maximum force component: 1.0895675810152982e-09 eV/Angstrom Maximum stress component: 1.7498562595578797e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[7.34512112e-01 1.08307384e-01 9.23846102e-01] [7.65487888e-01 3.91692616e-01 4.23846102e-01] [2.65487888e-01 1.08307384e-01 5.76153898e-01] [2.34512112e-01 3.91692616e-01 7.61538985e-02] [2.65487888e-01 8.91692616e-01 7.61538985e-02] [2.34512112e-01 6.08307384e-01 5.76153898e-01] [7.34512112e-01 8.91692616e-01 4.23846102e-01] [7.65487888e-01 6.08307384e-01 9.23846102e-01] [0.00000000e+00 6.68284448e-01 2.50000000e-01] [5.00000000e-01 8.31715552e-01 7.50000000e-01] [8.43941705e-33 3.31715552e-01 7.50000000e-01] [5.00000000e-01 1.68284448e-01 2.50000000e-01]] cellpar = Cell([[4.462978530190738, 6.631101255616722e-37, 0.0], [-3.397605544489532e-36, 5.3587933097089095, 0.0], [0.0, 0.0, 4.848586825347049]]) forces = [[ 1.66294136e-10 -1.08956758e-09 -8.76549683e-10] [-1.66294136e-10 1.08956758e-09 -8.76549683e-10] [-1.66294136e-10 -1.08956758e-09 8.76549683e-10] [ 1.66294136e-10 1.08956758e-09 8.76549683e-10] [-1.66294136e-10 1.08956758e-09 8.76549683e-10] [ 1.66294136e-10 -1.08956758e-09 8.76549683e-10] [ 1.66294136e-10 1.08956758e-09 -8.76549683e-10] [-1.66294136e-10 -1.08956758e-09 -8.76549683e-10] [ 2.17194524e-46 -3.42564947e-10 2.39053787e-31] [-2.40670752e-32 3.42564947e-10 0.00000000e+00] [-2.17194524e-46 3.42564947e-10 -2.39053787e-31] [ 2.75052288e-32 -3.42564947e-10 0.00000000e+00]] stress = [ 1.12481584e-10 1.74985626e-10 -6.05929309e-11 0.00000000e+00 0.00000000e+00 -8.86370648e-47] energy per atom = -2.9528568319422512 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0