element(s): ['O', 'Ti'] AFLOW prototype label: AB3_hP24_149_acgi_3l Parameter names: ['a', 'c/a', 'z3', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.245', '2.7803051', '0.66669015', '0.66681082', '0.3333806', '0.0032660684', '0.57847253', '0.99559119', '0.66604101', '0.75513374', '0.32894732', '0.99490721', '0.91137624'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0. ] [0. 0. 0.66669015] [0.66666667 0.33333333 0.66681082] [0.99673393 0.33011453 0.57847253] [0.33395899 0.32955018 0.75513374] [0.00509279 0.33404011 0.91137624]] spacegroup = 149 cell = [[5.245, 0, 0], [-2.6225, 4.5423032428494, 0], [0, 0, 14.5827]] ========================================= Step Time Energy fmax BFGS: 0 09:05:39 -258.561191 18.1089 BFGS: 1 09:05:40 -266.232004 15.0731 BFGS: 2 09:05:40 -268.965892 13.4772 BFGS: 3 09:05:40 -270.694669 12.3772 BFGS: 4 09:05:40 -272.120020 11.3968 BFGS: 5 09:05:40 -273.382423 10.4884 BFGS: 6 09:05:40 -274.514900 9.6248 BFGS: 7 09:05:40 -275.535414 8.8045 BFGS: 8 09:05:41 -276.452447 8.0226 BFGS: 9 09:05:41 -277.271609 7.2702 BFGS: 10 09:05:41 -278.009287 6.5559 BFGS: 11 09:05:41 -278.660123 5.8679 BFGS: 12 09:05:41 -279.229978 5.2128 BFGS: 13 09:05:41 -279.724736 4.5863 BFGS: 14 09:05:41 -280.149228 3.9912 BFGS: 15 09:05:41 -280.507947 3.4198 BFGS: 16 09:05:41 -280.804876 2.8818 BFGS: 17 09:05:41 -281.044545 2.3756 BFGS: 18 09:05:41 -281.230846 1.8877 BFGS: 19 09:05:41 -281.367554 1.4194 BFGS: 20 09:05:41 -281.458973 0.9777 BFGS: 21 09:05:41 -281.509350 0.5612 BFGS: 22 09:05:41 -281.522757 0.4610 BFGS: 23 09:05:41 -281.527592 0.2300 BFGS: 24 09:05:41 -281.529689 0.1857 BFGS: 25 09:05:41 -281.533405 0.1829 BFGS: 26 09:05:41 -281.539045 0.1588 BFGS: 27 09:05:41 -281.541755 0.0901 BFGS: 28 09:05:41 -281.542264 0.0200 BFGS: 29 09:05:41 -281.542299 0.0083 BFGS: 30 09:05:41 -281.542303 0.0041 BFGS: 31 09:05:41 -281.542304 0.0011 BFGS: 32 09:05:41 -281.542304 0.0002 BFGS: 33 09:05:41 -281.542304 0.0001 BFGS: 34 09:05:41 -281.542304 0.0000 BFGS: 35 09:05:41 -281.542304 0.0000 BFGS: 36 09:05:41 -281.542304 0.0000 BFGS: 37 09:05:41 -281.542304 0.0000 BFGS: 38 09:05:41 -281.542304 0.0000 BFGS: 39 09:05:41 -281.542304 0.0000 BFGS: 40 09:05:41 -281.542304 0.0000 BFGS: 41 09:05:41 -281.542304 0.0000 BFGS: 42 09:05:41 -281.542304 0.0000 BFGS: 43 09:05:41 -281.542304 0.0000 Minimization converged after 43 steps. Maximum force component: 5.590109402231394e-09 eV/Angstrom Maximum stress component: 6.40865269193171e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[3.86375641e-70 0.00000000e+00 3.47735771e-34] [3.33333333e-01 6.66666667e-01 0.00000000e+00] [6.52007151e-36 0.00000000e+00 6.66667847e-01] [3.36975057e-35 0.00000000e+00 3.33332153e-01] [6.66666667e-01 3.33333333e-01 6.66943791e-01] [6.66666667e-01 3.33333333e-01 3.33056209e-01] [3.06079622e-03 3.36568283e-01 5.82204574e-01] [6.63431717e-01 6.66492513e-01 5.82204574e-01] [3.33507487e-01 9.96939204e-01 5.82204574e-01] [6.63431717e-01 9.96939204e-01 4.17795426e-01] [3.33507487e-01 3.36568283e-01 4.17795426e-01] [3.06079622e-03 6.66492513e-01 4.17795426e-01] [3.32818142e-01 3.36989075e-01 7.51195454e-01] [6.63010925e-01 9.95829067e-01 7.51195454e-01] [4.17093303e-03 6.67181858e-01 7.51195454e-01] [6.63010925e-01 6.67181858e-01 2.48804546e-01] [4.17093303e-03 3.36989075e-01 2.48804546e-01] [3.32818142e-01 9.95829067e-01 2.48804546e-01] [9.96001666e-01 3.33009209e-01 9.15537395e-01] [6.66990791e-01 6.62992457e-01 9.15537395e-01] [3.37007543e-01 3.99833354e-03 9.15537395e-01] [6.66990791e-01 3.99833354e-03 8.44626052e-02] [3.37007543e-01 3.33009209e-01 8.44626052e-02] [9.96001666e-01 6.62992457e-01 8.44626052e-02]] cellpar = Cell([[5.394853379867066, -1.1935055396047586e-17, -4.2690355297798174e-38], [-2.697426689933533, 4.67208007665722, 7.3998008475208915e-37], [-1.1974048453279855e-37, -6.913589272646152e-36, 15.292990702126202]]) forces = [[ 1.13487705e-29 -9.82832352e-30 -1.60853900e-29] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.79460625e-47 2.19093393e-45 -4.84638744e-09] [ 7.09298153e-31 -2.19250311e-45 4.84638744e-09] [-4.37692288e-47 -2.52715255e-45 5.59010940e-09] [ 7.09298153e-31 2.52558336e-45 -5.59010940e-09] [-3.29881707e-09 3.17788358e-10 1.96423403e-09] [ 1.37419574e-09 -3.01575356e-09 1.96423403e-09] [ 1.92462133e-09 2.69796520e-09 1.96423403e-09] [-1.92462133e-09 2.69796520e-09 -1.96423403e-09] [ 3.29881707e-09 3.17788358e-10 -1.96423403e-09] [-1.37419574e-09 -3.01575356e-09 -1.96423403e-09] [-1.60193860e-09 -2.84523058e-09 -2.09702902e-09] [ 3.26501126e-09 3.52957641e-11 -2.09702902e-09] [-1.66307266e-09 2.80993482e-09 -2.09702902e-09] [ 1.66307266e-09 2.80993482e-09 2.09702902e-09] [ 1.60193860e-09 -2.84523058e-09 2.09702902e-09] [-3.26501126e-09 3.52957641e-11 2.09702902e-09] [ 1.60689149e-09 5.02035880e-11 2.48761118e-09] [-8.46923325e-10 1.36650705e-09 2.48761118e-09] [-7.59968160e-10 -1.41671064e-09 2.48761118e-09] [ 7.59968160e-10 -1.41671064e-09 -2.48761118e-09] [-1.60689149e-09 5.02035880e-11 -2.48761118e-09] [ 8.46923325e-10 1.36650705e-09 -2.48761118e-09]] stress = [ 6.40865269e-11 6.40865269e-11 9.10637332e-12 9.84036674e-48 -5.56832117e-48 -1.56640662e-26] energy per atom = -11.730929343181726 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0