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 16:08:04 -101.041112 6.4278 BFGS: 1 16:08:04 -102.451475 6.3236 BFGS: 2 16:08:04 -103.764186 6.2199 BFGS: 3 16:08:04 -104.985989 6.0857 BFGS: 4 16:08:04 -106.125865 5.9265 BFGS: 5 16:08:04 -107.190162 5.7458 BFGS: 6 16:08:04 -108.183742 5.5459 BFGS: 7 16:08:04 -109.111681 5.3360 BFGS: 8 16:08:04 -109.983806 5.1259 BFGS: 9 16:08:04 -110.805832 4.9218 BFGS: 10 16:08:04 -111.577941 4.7071 BFGS: 11 16:08:04 -112.298618 4.4800 BFGS: 12 16:08:04 -112.966646 4.2396 BFGS: 13 16:08:04 -113.581973 3.9950 BFGS: 14 16:08:04 -114.146510 3.7473 BFGS: 15 16:08:04 -114.661972 3.4904 BFGS: 16 16:08:04 -115.130679 3.2274 BFGS: 17 16:08:04 -115.557246 2.9646 BFGS: 18 16:08:04 -115.945799 2.7105 BFGS: 19 16:08:04 -116.298288 2.4577 BFGS: 20 16:08:04 -116.616825 2.2099 BFGS: 21 16:08:04 -116.903030 1.9684 BFGS: 22 16:08:04 -117.158217 1.7350 BFGS: 23 16:08:04 -117.383603 1.5109 BFGS: 24 16:08:04 -117.580508 1.3001 BFGS: 25 16:08:04 -117.749980 1.0965 BFGS: 26 16:08:04 -117.890673 0.8888 BFGS: 27 16:08:04 -118.002378 0.6850 BFGS: 28 16:08:04 -118.085588 0.5123 BFGS: 29 16:08:04 -118.141344 0.3620 BFGS: 30 16:08:04 -118.171559 0.2098 BFGS: 31 16:08:04 -118.180467 0.1796 BFGS: 32 16:08:04 -118.184675 0.2058 BFGS: 33 16:08:04 -118.196561 0.2271 BFGS: 34 16:08:04 -118.203275 0.1888 BFGS: 35 16:08:04 -118.206314 0.1316 BFGS: 36 16:08:04 -118.207786 0.0917 BFGS: 37 16:08:04 -118.209220 0.0699 BFGS: 38 16:08:04 -118.210281 0.0622 BFGS: 39 16:08:04 -118.210854 0.0462 BFGS: 40 16:08:04 -118.211192 0.0472 BFGS: 41 16:08:04 -118.211553 0.0447 BFGS: 42 16:08:04 -118.211892 0.0313 BFGS: 43 16:08:04 -118.212070 0.0139 BFGS: 44 16:08:04 -118.212126 0.0123 BFGS: 45 16:08:04 -118.212153 0.0132 BFGS: 46 16:08:04 -118.212181 0.0122 BFGS: 47 16:08:04 -118.212201 0.0083 BFGS: 48 16:08:04 -118.212210 0.0045 BFGS: 49 16:08:04 -118.212214 0.0047 BFGS: 50 16:08:04 -118.212218 0.0051 BFGS: 51 16:08:04 -118.212221 0.0043 BFGS: 52 16:08:04 -118.212222 0.0031 BFGS: 53 16:08:04 -118.212223 0.0019 BFGS: 54 16:08:04 -118.212224 0.0016 BFGS: 55 16:08:04 -118.212225 0.0013 BFGS: 56 16:08:04 -118.212226 0.0010 BFGS: 57 16:08:04 -118.212226 0.0010 BFGS: 58 16:08:04 -118.212226 0.0007 BFGS: 59 16:08:04 -118.212226 0.0005 BFGS: 60 16:08:04 -118.212227 0.0003 BFGS: 61 16:08:04 -118.212227 0.0002 BFGS: 62 16:08:04 -118.212227 0.0002 BFGS: 63 16:08:04 -118.212227 0.0003 BFGS: 64 16:08:04 -118.212227 0.0002 BFGS: 65 16:08:04 -118.212227 0.0001 BFGS: 66 16:08:04 -118.212227 0.0001 BFGS: 67 16:08:04 -118.212227 0.0001 BFGS: 68 16:08:04 -118.212227 0.0001 BFGS: 69 16:08:05 -118.212227 0.0000 BFGS: 70 16:08:05 -118.212227 0.0000 BFGS: 71 16:08:05 -118.212227 0.0000 BFGS: 72 16:08:05 -118.212227 0.0000 BFGS: 73 16:08:05 -118.212227 0.0000 BFGS: 74 16:08:05 -118.212227 0.0000 BFGS: 75 16:08:05 -118.212227 0.0000 BFGS: 76 16:08:05 -118.212227 0.0000 BFGS: 77 16:08:05 -118.212227 0.0000 BFGS: 78 16:08:05 -118.212227 0.0000 BFGS: 79 16:08:05 -118.212227 0.0000 BFGS: 80 16:08:05 -118.212227 0.0000 BFGS: 81 16:08:05 -118.212227 0.0000 BFGS: 82 16:08:05 -118.212227 0.0000 BFGS: 83 16:08:05 -118.212227 0.0000 BFGS: 84 16:08:05 -118.212227 0.0000 BFGS: 85 16:08:05 -118.212227 0.0000 BFGS: 86 16:08:05 -118.212227 0.0000 Minimization converged after 86 steps. Maximum force component: 5.365013403911148e-09 eV/Angstrom Maximum stress component: 4.400119257309027e-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 0.00000000e+00] [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] [3.49579271e-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([[8.89247369490607, 8.081290878708856e-20, 0.10708771663188704], [5.32206923346444e-20, 3.968464841215277, 1.327786098648948e-17], [-7.1069818769616635, 1.7824236756793662e-17, 5.32408876207871]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.67458473e-09 -1.76589343e-26 -5.36501340e-09] [ 2.67458473e-09 1.76589343e-26 5.36501340e-09] [-2.67458473e-09 -1.76589343e-26 -5.36501340e-09] [ 2.67458473e-09 1.76589343e-26 5.36501340e-09] [ 7.75922963e-10 4.67534165e-27 1.42105967e-09] [-7.75922963e-10 -4.67534165e-27 -1.42105967e-09] [ 7.75922963e-10 4.67534165e-27 1.42105967e-09] [-7.75922963e-10 -4.67534165e-27 -1.42105967e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.48288319e-09 -8.21851998e-27 -2.49910622e-09] [ 1.48288319e-09 8.21851998e-27 2.49910622e-09] [-1.48288319e-09 -8.21852610e-27 -2.49910622e-09] [ 1.48288319e-09 8.21852304e-27 2.49910622e-09] [ 3.82568505e-10 -1.02760421e-26 -3.10397367e-09] [-3.82568505e-10 1.02760421e-26 3.10397367e-09] [ 3.82568505e-10 -1.02760421e-26 -3.10397367e-09] [-3.82568505e-10 1.02760421e-26 3.10397367e-09]] stress = [-2.78745254e-10 -4.40011926e-10 -2.73137766e-10 -4.06985546e-31 -6.23512938e-11 2.69911455e-30] energy per atom = -5.910611327768822 =============================================== 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.