element(s): ['Mg', 'Y'] AFLOW prototype label: A2B_hP12_194_ah_f Parameter names: ['a', 'c/a', 'z2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0513', '1.6254193', '0.56426309', '0.1710238'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Y'] representative atom coordinates = [[0. 0. 0. ] [0.1710238 0.3420476 0.25 ] [0.33333333 0.66666667 0.56426309]] spacegroup = 194 cell = [[6.0513, 0, 0], [-3.02565, 5.2405795259208, 0], [0, 0, 9.8359]] ========================================= Step Time Energy fmax BFGS: 0 16:29:15 -59.840012 3.494599 BFGS: 1 16:29:15 -60.336781 3.029215 BFGS: 2 16:29:15 -60.737563 3.001972 BFGS: 3 16:29:15 -61.102105 2.802366 BFGS: 4 16:29:15 -61.424250 2.487007 BFGS: 5 16:29:15 -61.695626 2.077802 BFGS: 6 16:29:15 -61.911133 1.590053 BFGS: 7 16:29:15 -62.063705 1.014551 BFGS: 8 16:29:15 -62.145274 0.363033 BFGS: 9 16:29:15 -62.157591 0.089817 BFGS: 10 16:29:15 -62.158311 0.085583 BFGS: 11 16:29:15 -62.163570 0.125804 BFGS: 12 16:29:15 -62.165387 0.120874 BFGS: 13 16:29:15 -62.165935 0.071754 BFGS: 14 16:29:15 -62.166040 0.049911 BFGS: 15 16:29:15 -62.166237 0.052501 BFGS: 16 16:29:15 -62.166768 0.120728 BFGS: 17 16:29:15 -62.168674 0.292853 BFGS: 18 16:29:15 -62.171304 0.470426 BFGS: 19 16:29:15 -62.174086 0.648491 BFGS: 20 16:29:15 -62.176921 0.830535 BFGS: 21 16:29:15 -62.179755 1.017123 BFGS: 22 16:29:15 -62.182571 1.208199 BFGS: 23 16:29:15 -62.185383 1.403297 BFGS: 24 16:29:15 -62.188244 1.601573 BFGS: 25 16:29:15 -62.191256 1.801814 BFGS: 26 16:29:15 -62.194586 2.003242 BFGS: 27 16:29:15 -62.198562 2.208184 BFGS: 28 16:29:15 -62.202438 2.409396 BFGS: 29 16:29:15 -62.206963 2.612838 BFGS: 30 16:29:15 -62.212592 2.814398 BFGS: 31 16:29:15 -62.219351 3.008897 BFGS: 32 16:29:15 -62.227655 3.196083 BFGS: 33 16:29:15 -62.238140 3.371167 BFGS: 34 16:29:15 -62.251174 3.533289 BFGS: 35 16:29:15 -62.267230 3.679743 BFGS: 36 16:29:15 -62.284470 3.819746 BFGS: 37 16:29:16 -62.305765 3.930861 BFGS: 38 16:29:16 -62.330704 4.040074 BFGS: 39 16:29:16 -62.359359 4.104718 BFGS: 40 16:29:16 -62.390289 4.182953 BFGS: 41 16:29:16 -62.428039 4.178774 BFGS: 42 16:29:16 -62.470203 4.206641 BFGS: 43 16:29:16 -62.520630 4.130873 BFGS: 44 16:29:16 -62.577272 4.058261 BFGS: 45 16:29:16 -62.646499 3.863254 BFGS: 46 16:29:16 -62.722389 3.653283 BFGS: 47 16:29:16 -62.814887 3.259314 BFGS: 48 16:29:16 -62.908867 2.869277 BFGS: 49 16:29:16 -63.027770 2.063763 BFGS: 50 16:29:16 -63.113979 1.474819 BFGS: 51 16:29:16 -63.171161 0.295425 BFGS: 52 16:29:16 -63.185330 0.181218 BFGS: 53 16:29:16 -63.190241 0.093322 BFGS: 54 16:29:16 -63.191745 0.003586 BFGS: 55 16:29:16 -63.191747 0.000595 BFGS: 56 16:29:16 -63.191747 0.000078 BFGS: 57 16:29:16 -63.191747 0.000005 BFGS: 58 16:29:16 -63.191747 0.000000 BFGS: 59 16:29:16 -63.191747 0.000000 BFGS: 60 16:29:16 -63.191747 0.000000 Minimization converged after 60 steps. Maximum force component: 2.7497906370123736e-09 eV/Angstrom Maximum stress component: 7.800778098062257e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Y', 'Y', 'Y', 'Y'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [2.84773075e-52 2.47732367e-52 5.00000000e-01] [1.36244918e-01 2.72489836e-01 2.50000000e-01] [7.27510164e-01 8.63755082e-01 2.50000000e-01] [1.36244918e-01 8.63755082e-01 2.50000000e-01] [8.63755082e-01 7.27510164e-01 7.50000000e-01] [2.72489836e-01 1.36244918e-01 7.50000000e-01] [8.63755082e-01 1.36244918e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 5.26501573e-01] [6.66666667e-01 3.33333333e-01 2.65015732e-02] [6.66666667e-01 3.33333333e-01 4.73498427e-01] [3.33333333e-01 6.66666667e-01 9.73498427e-01]] cellpar = Cell([[6.2289859277231026, 8.595505850523205e-18, -8.010894906777324e-37], [-3.1144929638615513, 5.394460053223987, -4.062105260717221e-37], [2.3644425478350737e-36, -1.9178722528813093e-35, 8.120483415879596]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.55252618e-26 3.54968852e-10 -5.30864980e-47] [-3.07412044e-10 -1.77484426e-10 3.33642286e-32] [ 3.07412044e-10 -1.77484426e-10 -3.33642286e-32] [ 9.67586764e-27 -3.54968852e-10 5.30864980e-47] [ 3.07412044e-10 1.77484426e-10 -3.33642286e-32] [-3.07412044e-10 1.77484426e-10 3.33642286e-32] [ 4.09483623e-31 -3.54623220e-30 2.74979064e-09] [-5.73277072e-30 1.41849288e-30 2.74979064e-09] [-5.32328710e-30 6.38321796e-30 -2.74979064e-09] [-9.43283126e-46 2.83698576e-30 -2.74979064e-09]] stress = [ 3.92423598e-12 3.92423598e-12 7.80077810e-11 -1.05047897e-32 1.29963068e-33 6.14872027e-28] energy per atom = -5.265978908693481 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0