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 15:15:56 -35.397315 0.186998 BFGS: 1 15:15:56 -35.399921 0.184020 BFGS: 2 15:15:56 -35.424136 0.117626 BFGS: 3 15:15:56 -35.425643 0.106693 BFGS: 4 15:15:56 -35.432254 0.035252 BFGS: 5 15:15:56 -35.432639 0.027682 BFGS: 6 15:15:56 -35.432810 0.027770 BFGS: 7 15:15:56 -35.433045 0.030786 BFGS: 8 15:15:56 -35.433496 0.030322 BFGS: 9 15:15:56 -35.433886 0.021036 BFGS: 10 15:15:56 -35.434065 0.010293 BFGS: 11 15:15:56 -35.434100 0.011292 BFGS: 12 15:15:56 -35.434116 0.010983 BFGS: 13 15:15:56 -35.434149 0.009427 BFGS: 14 15:15:56 -35.434196 0.007516 BFGS: 15 15:15:56 -35.434240 0.005038 BFGS: 16 15:15:56 -35.434257 0.003345 BFGS: 17 15:15:56 -35.434260 0.003385 BFGS: 18 15:15:56 -35.434261 0.003346 BFGS: 19 15:15:56 -35.434263 0.003130 BFGS: 20 15:15:56 -35.434267 0.002631 BFGS: 21 15:15:56 -35.434270 0.002461 BFGS: 22 15:15:56 -35.434271 0.002615 BFGS: 23 15:15:56 -35.434272 0.002630 BFGS: 24 15:15:56 -35.434272 0.002562 BFGS: 25 15:15:56 -35.434273 0.002298 BFGS: 26 15:15:56 -35.434276 0.001666 BFGS: 27 15:15:56 -35.434279 0.001263 BFGS: 28 15:15:56 -35.434280 0.000901 BFGS: 29 15:15:56 -35.434281 0.000710 BFGS: 30 15:15:56 -35.434281 0.000630 BFGS: 31 15:15:56 -35.434281 0.000602 BFGS: 32 15:15:56 -35.434281 0.000531 BFGS: 33 15:15:56 -35.434281 0.000460 BFGS: 34 15:15:56 -35.434281 0.000419 BFGS: 35 15:15:56 -35.434282 0.000325 BFGS: 36 15:15:56 -35.434282 0.000225 BFGS: 37 15:15:57 -35.434282 0.000075 BFGS: 38 15:15:57 -35.434282 0.000014 BFGS: 39 15:15:57 -35.434282 0.000001 BFGS: 40 15:15:57 -35.434282 0.000000 BFGS: 41 15:15:57 -35.434282 0.000000 Minimization converged after 41 steps. Maximum force component: 1.0895671212051566e-09 eV/Angstrom Maximum stress component: 1.749852203554455e-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] [8.87852940e-33 3.31715552e-01 7.50000000e-01] [5.00000000e-01 1.68284448e-01 2.50000000e-01]] cellpar = Cell([[4.462978530190737, 5.6884302136620135e-37, 0.0], [2.249534268021552e-36, 5.358793309708909, 0.0], [0.0, 0.0, 4.848586825347049]]) forces = [[ 1.66293663e-10 -1.08956712e-09 -8.76548165e-10] [-1.66293663e-10 1.08956712e-09 -8.76548165e-10] [-1.66293663e-10 -1.08956712e-09 8.76548165e-10] [ 1.66293663e-10 1.08956712e-09 8.76548165e-10] [-1.66293663e-10 1.08956712e-09 8.76548165e-10] [ 1.66293663e-10 -1.08956712e-09 8.76548165e-10] [ 1.66293663e-10 1.08956712e-09 -8.76548165e-10] [-1.66293663e-10 -1.08956712e-09 -8.76548165e-10] [-1.43803163e-46 -3.42564876e-10 -1.19526894e-31] [ 1.43803163e-46 3.42564876e-10 2.98817234e-32] [ 1.43803163e-46 3.42564876e-10 1.19526894e-31] [-1.43803163e-46 -3.42564876e-10 0.00000000e+00]] stress = [ 1.12481254e-10 1.74985220e-10 -6.05932255e-11 0.00000000e+00 0.00000000e+00 6.44226623e-35] 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