element(s): ['O', 'Ti'] AFLOW prototype label: A2B_cP12_205_c_a Parameter names: ['a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.9432', '0.34065029'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0.34065029 0.34065029 0.34065029] [0. 0. 0. ]] spacegroup = 205 cell = [[4.9432, 0, 0], [0, 4.9432, 0], [0, 0, 4.9432]] ========================================= Step Time Energy fmax BFGS: 0 17:03:53 -66.453004 28.499490 BFGS: 1 17:03:53 -70.576192 25.733869 BFGS: 2 17:03:53 -74.342151 23.132348 BFGS: 3 17:03:54 -77.812240 20.661854 BFGS: 4 17:03:54 -81.078382 18.272852 BFGS: 5 17:03:54 -84.275918 15.913277 BFGS: 6 17:03:55 -87.544542 13.474023 BFGS: 7 17:03:55 -90.938269 10.945256 BFGS: 8 17:03:55 -94.431719 8.345935 BFGS: 9 17:03:55 -97.689054 5.923739 BFGS: 10 17:03:56 -100.727728 6.227932 BFGS: 11 17:03:56 -103.566949 6.463728 BFGS: 12 17:03:56 -106.253409 6.725081 BFGS: 13 17:03:57 -108.862501 7.140202 BFGS: 14 17:03:57 -111.500189 7.798610 BFGS: 15 17:03:57 -114.336393 8.877742 BFGS: 16 17:03:58 -117.606035 10.455693 BFGS: 17 17:03:58 -121.520397 12.175756 BFGS: 18 17:03:58 -125.865427 11.910892 BFGS: 19 17:03:59 -128.469975 9.169633 BFGS: 20 17:03:59 -128.686397 9.258795 BFGS: 21 17:03:59 -129.910443 9.225846 BFGS: 22 17:04:00 -131.122812 9.059472 BFGS: 23 17:04:00 -132.323976 8.827537 BFGS: 24 17:04:00 -133.505150 8.526571 BFGS: 25 17:04:01 -134.657777 8.169442 BFGS: 26 17:04:01 -135.772924 7.756383 BFGS: 27 17:04:01 -136.841101 7.285569 BFGS: 28 17:04:02 -137.854431 6.781894 BFGS: 29 17:04:02 -138.800125 6.186619 BFGS: 30 17:04:02 -139.666047 5.540569 BFGS: 31 17:04:03 -140.438701 4.969811 BFGS: 32 17:04:03 -141.102652 4.272674 BFGS: 33 17:04:03 -141.641722 3.411829 BFGS: 34 17:04:04 -142.038749 2.378023 BFGS: 35 17:04:04 -142.276344 1.165914 BFGS: 36 17:04:04 -142.338629 0.098626 BFGS: 37 17:04:05 -142.339225 0.014455 BFGS: 38 17:04:05 -142.339226 0.004019 BFGS: 39 17:04:05 -142.339226 0.000610 BFGS: 40 17:04:06 -142.339226 0.000021 BFGS: 41 17:04:06 -142.339226 0.000003 BFGS: 42 17:04:07 -142.339226 0.000000 BFGS: 43 17:04:07 -142.339226 0.000000 Minimization converged after 43 steps. Maximum force component: 1.2012711145723659e-09 eV/Angstrom Maximum stress component: 8.669365172941014e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.42464122 0.42464122 0.42464122] [0.07535878 0.57535878 0.92464122] [0.57535878 0.92464122 0.07535878] [0.92464122 0.07535878 0.57535878] [0.57535878 0.57535878 0.57535878] [0.92464122 0.42464122 0.07535878] [0.42464122 0.07535878 0.92464122] [0.07535878 0.92464122 0.42464122] [0. 0. 0. ] [0.5 0. 0.5 ] [0. 0.5 0.5 ] [0.5 0.5 0. ]] cellpar = Cell([[4.927264494688513, -6.853479557395306e-37, 0.0], [-1.1661410323455574e-36, 4.927264494688513, 0.0], [0.0, 0.0, 4.927264494688513]]) forces = [[-1.20127111e-09 -1.20127111e-09 -1.20127111e-09] [ 1.20127111e-09 1.20127111e-09 -1.20127111e-09] [ 1.20127111e-09 -1.20127111e-09 1.20127111e-09] [-1.20127111e-09 1.20127111e-09 1.20127111e-09] [ 1.20127111e-09 1.20127111e-09 1.20127111e-09] [-1.20127111e-09 -1.20127111e-09 1.20127111e-09] [-1.20127111e-09 1.20127111e-09 -1.20127111e-09] [ 1.20127111e-09 -1.20127111e-09 -1.20127111e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-8.66936517e-12 -8.66936517e-12 -8.66936517e-12 0.00000000e+00 0.00000000e+00 1.86453926e-64] energy per atom = -11.86160220359839 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0