element(s): ['O', 'Ti'] AFLOW prototype label: AB_mC20_12_a2i_d2i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6414', '0.44098367', '0.62935881', '72.0923', '0.67646583', '0.64517038', '0.68264248', '0.17194674', '0.83966389', '0.82181901', '0.85923498', '0.33298272'] model name: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.32163621 0. 0.64517038] [0.85458922 0. 0.17194674] [0. 0. 0.5 ] [0.6614829 0. 0.82181901] [0.1922177 0. 0.33298272]] spacegroup = 12 cell = [[9.6414, 0, 0], [0, 4.2517, 0], [-7.7756500505125, 0, 5.7739493669381]] ========================================= Step Time Energy fmax BFGS: 0 13:26:54 -101.041112 6.427758 BFGS: 1 13:26:55 -102.451475 6.323555 BFGS: 2 13:26:55 -103.764186 6.219923 BFGS: 3 13:26:55 -104.985989 6.085677 BFGS: 4 13:26:56 -106.125865 5.926515 BFGS: 5 13:26:56 -107.190162 5.745766 BFGS: 6 13:26:56 -108.183742 5.545944 BFGS: 7 13:26:56 -109.111681 5.336005 BFGS: 8 13:26:56 -109.983806 5.125879 BFGS: 9 13:26:56 -110.805832 4.921825 BFGS: 10 13:26:56 -111.577941 4.707148 BFGS: 11 13:26:57 -112.298618 4.479984 BFGS: 12 13:26:57 -112.966646 4.239587 BFGS: 13 13:26:57 -113.581973 3.994968 BFGS: 14 13:26:57 -114.146510 3.747251 BFGS: 15 13:26:57 -114.661972 3.490379 BFGS: 16 13:26:57 -115.130679 3.227393 BFGS: 17 13:26:57 -115.557246 2.964627 BFGS: 18 13:26:57 -115.945799 2.710472 BFGS: 19 13:26:57 -116.298288 2.457723 BFGS: 20 13:26:57 -116.616825 2.209886 BFGS: 21 13:26:57 -116.903030 1.968372 BFGS: 22 13:26:57 -117.158217 1.735048 BFGS: 23 13:26:58 -117.383603 1.510935 BFGS: 24 13:26:58 -117.580508 1.300091 BFGS: 25 13:26:58 -117.749980 1.096549 BFGS: 26 13:26:58 -117.890673 0.888843 BFGS: 27 13:26:58 -118.002378 0.684975 BFGS: 28 13:26:58 -118.085588 0.512289 BFGS: 29 13:26:58 -118.141344 0.361984 BFGS: 30 13:26:58 -118.171559 0.209753 BFGS: 31 13:26:58 -118.180467 0.179641 BFGS: 32 13:26:58 -118.184675 0.205751 BFGS: 33 13:26:58 -118.196561 0.227051 BFGS: 34 13:26:58 -118.203275 0.188768 BFGS: 35 13:26:59 -118.206314 0.131566 BFGS: 36 13:26:59 -118.207786 0.091666 BFGS: 37 13:26:59 -118.209220 0.069917 BFGS: 38 13:26:59 -118.210281 0.062242 BFGS: 39 13:26:59 -118.210854 0.046158 BFGS: 40 13:26:59 -118.211192 0.047190 BFGS: 41 13:26:59 -118.211553 0.044744 BFGS: 42 13:26:59 -118.211892 0.031279 BFGS: 43 13:26:59 -118.212070 0.013873 BFGS: 44 13:26:59 -118.212126 0.012261 BFGS: 45 13:26:59 -118.212153 0.013215 BFGS: 46 13:26:59 -118.212181 0.012168 BFGS: 47 13:26:59 -118.212201 0.008305 BFGS: 48 13:27:00 -118.212210 0.004544 BFGS: 49 13:27:00 -118.212214 0.004738 BFGS: 50 13:27:00 -118.212218 0.005121 BFGS: 51 13:27:00 -118.212221 0.004345 BFGS: 52 13:27:00 -118.212222 0.003065 BFGS: 53 13:27:00 -118.212223 0.001897 BFGS: 54 13:27:00 -118.212224 0.001636 BFGS: 55 13:27:00 -118.212225 0.001310 BFGS: 56 13:27:00 -118.212226 0.000982 BFGS: 57 13:27:00 -118.212226 0.000954 BFGS: 58 13:27:00 -118.212226 0.000662 BFGS: 59 13:27:00 -118.212226 0.000526 BFGS: 60 13:27:00 -118.212227 0.000346 BFGS: 61 13:27:00 -118.212227 0.000238 BFGS: 62 13:27:00 -118.212227 0.000241 BFGS: 63 13:27:01 -118.212227 0.000250 BFGS: 64 13:27:01 -118.212227 0.000197 BFGS: 65 13:27:01 -118.212227 0.000103 BFGS: 66 13:27:01 -118.212227 0.000076 BFGS: 67 13:27:01 -118.212227 0.000074 BFGS: 68 13:27:01 -118.212227 0.000065 BFGS: 69 13:27:01 -118.212227 0.000036 BFGS: 70 13:27:01 -118.212227 0.000016 BFGS: 71 13:27:01 -118.212227 0.000010 BFGS: 72 13:27:01 -118.212227 0.000007 BFGS: 73 13:27:01 -118.212227 0.000004 BFGS: 74 13:27:01 -118.212227 0.000003 BFGS: 75 13:27:01 -118.212227 0.000002 BFGS: 76 13:27:01 -118.212227 0.000002 BFGS: 77 13:27:01 -118.212227 0.000001 BFGS: 78 13:27:01 -118.212227 0.000001 BFGS: 79 13:27:01 -118.212227 0.000000 BFGS: 80 13:27:01 -118.212227 0.000000 BFGS: 81 13:27:02 -118.212227 0.000000 BFGS: 82 13:27:02 -118.212227 0.000000 BFGS: 83 13:27:02 -118.212227 0.000000 BFGS: 84 13:27:02 -118.212227 0.000000 BFGS: 85 13:27:02 -118.212227 0.000000 BFGS: 86 13:27:02 -118.212227 0.000000 Minimization converged after 86 steps. Maximum force component: 5.365013504731653e-09 eV/Angstrom Maximum stress component: 4.400129930555793e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 1.28268229e-18] [3.27483958e-01 0.00000000e+00 6.66616462e-01] [6.72516042e-01 0.00000000e+00 3.33383538e-01] [8.27483958e-01 5.00000000e-01 6.66616462e-01] [1.72516042e-01 5.00000000e-01 3.33383538e-01] [8.32680299e-01 0.00000000e+00 1.68241464e-01] [1.67319701e-01 0.00000000e+00 8.31758536e-01] [3.32680299e-01 5.00000000e-01 1.68241464e-01] [6.67319701e-01 5.00000000e-01 8.31758536e-01] [5.99278750e-16 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.42241448e-01 0.00000000e+00 8.03501030e-01] [3.57758552e-01 0.00000000e+00 1.96498970e-01] [1.42241448e-01 5.00000000e-01 8.03501030e-01] [8.57758552e-01 5.00000000e-01 1.96498970e-01] [1.74159680e-01 0.00000000e+00 3.61221804e-01] [8.25840320e-01 0.00000000e+00 6.38778196e-01] [6.74159680e-01 5.00000000e-01 3.61221804e-01] [3.25840320e-01 5.00000000e-01 6.38778196e-01]] cellpar = Cell([[8.892473694906059, 1.8212648733359508e-18, 0.1070877166320449], [8.333524391878134e-19, 3.968464841215277, 1.2860199626051312e-17], [-7.1069818769617505, 1.585038802844845e-17, 5.324088762078582]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.67458388e-09 -1.76078349e-26 -5.36501350e-09] [ 2.67458388e-09 1.76078349e-26 5.36501350e-09] [-2.67458388e-09 -1.76078349e-26 -5.36501350e-09] [ 2.67458388e-09 1.76078349e-26 5.36501350e-09] [ 7.75921180e-10 4.67508302e-27 1.42105328e-09] [-7.75921180e-10 -4.67508302e-27 -1.42105328e-09] [ 7.75921180e-10 4.67508302e-27 1.42105328e-09] [-7.75921180e-10 -4.67508302e-27 -1.42105328e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.48287824e-09 -8.24147166e-27 -2.49911667e-09] [ 1.48287824e-09 8.24145943e-27 2.49911667e-09] [-1.48287824e-09 -8.24147166e-27 -2.49911667e-09] [ 1.48287824e-09 8.24145943e-27 2.49911667e-09] [ 3.82561652e-10 -9.86617464e-27 -3.10395412e-09] [-3.82561652e-10 9.86617464e-27 3.10395412e-09] [ 3.82561652e-10 -9.86617464e-27 -3.10395412e-09] [-3.82561652e-10 9.86617464e-27 3.10395412e-09]] stress = [-2.78751775e-10 -4.40012993e-10 -2.73141518e-10 -6.37291087e-30 -6.23512507e-11 4.22652302e-29] energy per atom = -5.91061132776882 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_mC20_12_a2i_d2i, while relaxed is AB_mC20_12_a2i_c2i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.