element(s): ['Si', 'Ti'] AFLOW prototype label: A2B_tI24_141_h_c Parameter names: ['a', 'c/a', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8218', '2.0212134', '0.96688446', '0.40257757'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Ti'] representative atom coordinates = [[0. 0.71688446 0.52757757] [0. 0.25 0.125 ]] spacegroup = 141 cell = [[5.8218, 0, 0], [0, 5.8218, 0], [0, 0, 11.7671]] ========================================= Step Time Energy fmax BFGS: 0 17:09:53 -274.496430 9.280108 BFGS: 1 17:09:53 -279.780162 9.960891 BFGS: 2 17:09:53 -282.457941 9.994930 BFGS: 3 17:09:54 -284.719240 9.851754 BFGS: 4 17:09:54 -286.766787 9.591695 BFGS: 5 17:09:55 -288.597913 9.263434 BFGS: 6 17:09:55 -290.212146 8.913073 BFGS: 7 17:09:56 -291.642385 8.563274 BFGS: 8 17:09:56 -292.927150 8.222810 BFGS: 9 17:09:57 -294.098360 7.900055 BFGS: 10 17:09:58 -295.175524 7.570518 BFGS: 11 17:09:58 -296.172771 7.241018 BFGS: 12 17:09:58 -297.099641 6.908273 BFGS: 13 17:09:59 -297.961765 6.572478 BFGS: 14 17:09:59 -298.763522 6.228317 BFGS: 15 17:09:59 -299.505209 5.876252 BFGS: 16 17:09:59 -300.188322 5.516767 BFGS: 17 17:10:00 -300.814080 5.150406 BFGS: 18 17:10:00 -301.383632 4.776967 BFGS: 19 17:10:01 -301.898458 4.412580 BFGS: 20 17:10:01 -302.360726 4.025885 BFGS: 21 17:10:02 -302.770987 3.633432 BFGS: 22 17:10:02 -303.130885 3.235428 BFGS: 23 17:10:02 -303.442416 2.833076 BFGS: 24 17:10:03 -303.707883 2.429875 BFGS: 25 17:10:03 -303.930097 2.022570 BFGS: 26 17:10:03 -304.111813 1.615390 BFGS: 27 17:10:04 -304.256477 1.210932 BFGS: 28 17:10:04 -304.368379 0.996729 BFGS: 29 17:10:04 -304.453070 1.250226 BFGS: 30 17:10:05 -304.516130 1.438981 BFGS: 31 17:10:05 -304.566515 1.540097 BFGS: 32 17:10:05 -304.613162 1.494417 BFGS: 33 17:10:06 -304.654778 1.323349 BFGS: 34 17:10:06 -304.695619 1.063228 BFGS: 35 17:10:06 -304.733173 0.735058 BFGS: 36 17:10:06 -304.761532 0.344639 BFGS: 37 17:10:06 -304.771168 0.051513 BFGS: 38 17:10:07 -304.771458 0.014598 BFGS: 39 17:10:07 -304.771508 0.003164 BFGS: 40 17:10:07 -304.771509 0.001771 BFGS: 41 17:10:08 -304.771509 0.000603 BFGS: 42 17:10:08 -304.771509 0.000128 BFGS: 43 17:10:08 -304.771509 0.000032 BFGS: 44 17:10:09 -304.771509 0.000009 BFGS: 45 17:10:09 -304.771509 0.000000 BFGS: 46 17:10:09 -304.771509 0.000000 Minimization converged after 46 steps. Maximum force component: 3.2379526150431763e-10 eV/Angstrom Maximum stress component: 2.5594874428304174e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[7.97745692e-33 7.30440846e-01 5.33683887e-01] [5.00000000e-01 7.69559154e-01 3.36838874e-02] [2.69559154e-01 5.00000000e-01 7.83683887e-01] [2.30440846e-01 0.00000000e+00 2.83683887e-01] [5.00000000e-01 7.30440846e-01 2.16316113e-01] [1.62475882e-32 7.69559154e-01 7.16316113e-01] [2.30440846e-01 5.00000000e-01 9.66316113e-01] [2.69559154e-01 0.00000000e+00 4.66316113e-01] [7.30440846e-01 0.00000000e+00 4.66316113e-01] [7.69559154e-01 5.00000000e-01 9.66316113e-01] [7.69559154e-01 0.00000000e+00 2.83683887e-01] [7.30440846e-01 5.00000000e-01 7.83683887e-01] [5.00000000e-01 2.30440846e-01 3.36838874e-02] [1.03797789e-32 2.69559154e-01 5.33683887e-01] [1.57670490e-32 2.30440846e-01 7.16316113e-01] [5.00000000e-01 2.69559154e-01 2.16316113e-01] [1.16756783e-32 2.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 5.00000000e-01 3.75000000e-01] [7.50000000e-01 1.33490693e-16 8.75000000e-01] [2.50000000e-01 1.33490693e-16 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [2.77773447e-32 7.50000000e-01 1.25000000e-01]] cellpar = Cell([[5.424835850458513, -2.596499987167092e-37, 5.512703828534621e-41], [1.1583164844740607e-36, 5.424835850458523, -2.0650812741988342e-17], [-2.219020399113349e-36, -8.728626085591399e-16, 11.55648827087521]]) forces = [[ 1.06986023e-30 3.23795262e-10 1.86068820e-10] [-2.67465057e-30 -3.23795262e-10 1.86068820e-10] [-3.23795262e-10 -1.40527250e-26 1.86068820e-10] [ 3.23795262e-10 -1.40543298e-26 1.86068820e-10] [-2.67465057e-30 3.23795262e-10 -1.86068820e-10] [-3.20958069e-30 -3.23795262e-10 -1.86068820e-10] [ 3.23795262e-10 1.40586093e-26 -1.86068820e-10] [-3.23795262e-10 1.40484456e-26 -1.86068820e-10] [ 3.23795262e-10 1.40516552e-26 -1.86068820e-10] [-3.23795262e-10 1.40468408e-26 -1.86068820e-10] [-3.23795262e-10 -1.40539286e-26 1.86068820e-10] [ 3.23795262e-10 -1.40532600e-26 1.86068820e-10] [ 1.06986023e-30 3.23795262e-10 1.86068820e-10] [-2.67465057e-30 -3.23795262e-10 1.86068820e-10] [-4.27944092e-30 3.23795262e-10 -1.86068820e-10] [-3.74451080e-30 -3.23795262e-10 -1.86068820e-10] [-4.92327686e-67 -1.93659521e-46 2.56400488e-30] [-2.67465057e-31 2.13972046e-30 -1.13955772e-30] [-1.26711508e-67 -5.93438096e-31 2.25905066e-48] [ 3.10191470e-67 1.03642710e-30 -4.62945326e-31] [ 2.71269707e-67 1.27045902e-30 -4.83627747e-48] [-1.78868564e-68 -4.68063851e-31 -4.27334147e-31] [ 9.36127701e-31 -2.00598793e-30 3.41867317e-30] [ 5.34930115e-31 -1.87225540e-30 5.69778862e-31]] stress = [-1.24697094e-11 -1.24697094e-11 -2.55948744e-11 -1.18272533e-26 3.14577718e-33 1.53352045e-48] energy per atom = -12.698812870130718 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0