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: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 ==== 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 16:08:35 -100.763802 6.7367 BFGS: 1 16:08:35 -102.691787 6.5325 BFGS: 2 16:08:35 -104.315474 6.3032 BFGS: 3 16:08:35 -105.702786 6.0566 BFGS: 4 16:08:35 -106.909422 5.8368 BFGS: 5 16:08:35 -107.985358 5.6256 BFGS: 6 16:08:35 -108.962931 5.4258 BFGS: 7 16:08:35 -109.861556 5.2217 BFGS: 8 16:08:35 -110.692616 5.0124 BFGS: 9 16:08:35 -111.464038 4.7943 BFGS: 10 16:08:35 -112.179936 4.5689 BFGS: 11 16:08:35 -112.843390 4.3372 BFGS: 12 16:08:35 -113.456894 4.1002 BFGS: 13 16:08:35 -114.022968 3.8695 BFGS: 14 16:08:35 -114.543089 3.6352 BFGS: 15 16:08:35 -115.019307 3.3979 BFGS: 16 16:08:35 -115.454483 3.1587 BFGS: 17 16:08:35 -115.850813 2.9184 BFGS: 18 16:08:35 -116.210747 2.6778 BFGS: 19 16:08:35 -116.536046 2.4395 BFGS: 20 16:08:35 -116.828037 2.2002 BFGS: 21 16:08:35 -117.087950 1.9619 BFGS: 22 16:08:35 -117.316986 1.7267 BFGS: 23 16:08:35 -117.516291 1.4956 BFGS: 24 16:08:35 -117.687073 1.2694 BFGS: 25 16:08:35 -117.830251 1.0478 BFGS: 26 16:08:35 -117.946750 0.8407 BFGS: 27 16:08:35 -118.037984 0.6426 BFGS: 28 16:08:35 -118.105372 0.4511 BFGS: 29 16:08:36 -118.150388 0.2668 BFGS: 30 16:08:36 -118.175096 0.1646 BFGS: 31 16:08:36 -118.182278 0.2510 BFGS: 32 16:08:36 -118.186228 0.2670 BFGS: 33 16:08:36 -118.198206 0.2529 BFGS: 34 16:08:36 -118.203801 0.1882 BFGS: 35 16:08:36 -118.206391 0.1188 BFGS: 36 16:08:36 -118.207666 0.0865 BFGS: 37 16:08:36 -118.209261 0.0915 BFGS: 38 16:08:36 -118.210481 0.0753 BFGS: 39 16:08:36 -118.211156 0.0497 BFGS: 40 16:08:36 -118.211486 0.0348 BFGS: 41 16:08:36 -118.211763 0.0328 BFGS: 42 16:08:36 -118.211992 0.0249 BFGS: 43 16:08:36 -118.212105 0.0157 BFGS: 44 16:08:36 -118.212146 0.0135 BFGS: 45 16:08:36 -118.212172 0.0103 BFGS: 46 16:08:36 -118.212197 0.0083 BFGS: 47 16:08:36 -118.212211 0.0052 BFGS: 48 16:08:36 -118.212216 0.0034 BFGS: 49 16:08:36 -118.212218 0.0035 BFGS: 50 16:08:36 -118.212221 0.0035 BFGS: 51 16:08:36 -118.212222 0.0027 BFGS: 52 16:08:36 -118.212223 0.0018 BFGS: 53 16:08:36 -118.212224 0.0018 BFGS: 54 16:08:36 -118.212225 0.0017 BFGS: 55 16:08:36 -118.212226 0.0013 BFGS: 56 16:08:36 -118.212226 0.0009 BFGS: 57 16:08:36 -118.212226 0.0008 BFGS: 58 16:08:36 -118.212226 0.0006 BFGS: 59 16:08:36 -118.212226 0.0005 BFGS: 60 16:08:36 -118.212227 0.0003 BFGS: 61 16:08:36 -118.212227 0.0002 BFGS: 62 16:08:36 -118.212227 0.0003 BFGS: 63 16:08:36 -118.212227 0.0003 BFGS: 64 16:08:36 -118.212227 0.0002 BFGS: 65 16:08:36 -118.212227 0.0001 BFGS: 66 16:08:36 -118.212227 0.0001 BFGS: 67 16:08:36 -118.212227 0.0001 BFGS: 68 16:08:36 -118.212227 0.0001 BFGS: 69 16:08:36 -118.212227 0.0000 BFGS: 70 16:08:36 -118.212227 0.0000 BFGS: 71 16:08:36 -118.212227 0.0000 BFGS: 72 16:08:36 -118.212227 0.0000 BFGS: 73 16:08:36 -118.212227 0.0000 BFGS: 74 16:08:36 -118.212227 0.0000 BFGS: 75 16:08:36 -118.212227 0.0000 BFGS: 76 16:08:36 -118.212227 0.0000 BFGS: 77 16:08:36 -118.212227 0.0000 BFGS: 78 16:08:36 -118.212227 0.0000 BFGS: 79 16:08:36 -118.212227 0.0000 BFGS: 80 16:08:36 -118.212227 0.0000 BFGS: 81 16:08:36 -118.212227 0.0000 BFGS: 82 16:08:36 -118.212227 0.0000 BFGS: 83 16:08:36 -118.212227 0.0000 BFGS: 84 16:08:36 -118.212227 0.0000 BFGS: 85 16:08:36 -118.212227 0.0000 BFGS: 86 16:08:36 -118.212227 0.0000 BFGS: 87 16:08:36 -118.212227 0.0000 BFGS: 88 16:08:36 -118.212227 0.0000 BFGS: 89 16:08:36 -118.212227 0.0000 BFGS: 90 16:08:36 -118.212227 0.0000 BFGS: 91 16:08:36 -118.212227 0.0000 BFGS: 92 16:08:36 -118.212227 0.0000 BFGS: 93 16:08:36 -118.212227 0.0000 BFGS: 94 16:08:36 -118.212227 0.0000 BFGS: 95 16:08:36 -118.212227 0.0000 BFGS: 96 16:08:36 -118.212227 0.0000 BFGS: 97 16:08:36 -118.212227 0.0000 BFGS: 98 16:08:36 -118.212227 0.0000 BFGS: 99 16:08:36 -118.212227 0.0000 BFGS: 100 16:08:36 -118.212227 0.0000 BFGS: 101 16:08:36 -118.212227 0.0000 BFGS: 102 16:08:36 -118.212227 0.0000 BFGS: 103 16:08:36 -118.212227 0.0000 BFGS: 104 16:08:36 -118.212227 0.0000 BFGS: 105 16:08:36 -118.212227 0.0000 BFGS: 106 16:08:36 -118.212227 0.0000 BFGS: 107 16:08:36 -118.212227 0.0000 BFGS: 108 16:08:36 -118.212227 0.0000 BFGS: 109 16:08:36 -118.212227 0.0000 BFGS: 110 16:08:36 -118.212227 0.0000 BFGS: 111 16:08:36 -118.212227 0.0000 BFGS: 112 16:08:36 -118.212227 0.0000 BFGS: 113 16:08:36 -118.212227 0.0000 BFGS: 114 16:08:36 -118.212227 0.0000 BFGS: 115 16:08:36 -118.212227 0.0000 BFGS: 116 16:08:36 -118.212227 0.0000 BFGS: 117 16:08:36 -118.212227 0.0000 Minimization converged after 117 steps. Maximum force component: 1.0319625640999032e-08 eV/Angstrom Maximum stress component: 2.1799264235545492e-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] [3.57758552e-01 0.00000000e+00 6.96498970e-01] [6.42241448e-01 0.00000000e+00 3.03501030e-01] [8.57758552e-01 5.00000000e-01 6.96498970e-01] [1.42241448e-01 5.00000000e-01 3.03501030e-01] [8.25840320e-01 0.00000000e+00 1.38778196e-01] [1.74159680e-01 0.00000000e+00 8.61221804e-01] [3.25840320e-01 5.00000000e-01 1.38778196e-01] [6.74159680e-01 5.00000000e-01 8.61221804e-01] [1.14861731e-15 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.72516042e-01 0.00000000e+00 8.33383539e-01] [3.27483958e-01 0.00000000e+00 1.66616461e-01] [1.72516042e-01 5.00000000e-01 8.33383539e-01] [8.27483958e-01 5.00000000e-01 1.66616461e-01] [1.67319701e-01 0.00000000e+00 3.31758536e-01] [8.32680299e-01 0.00000000e+00 6.68241464e-01] [6.67319701e-01 5.00000000e-01 3.31758536e-01] [3.32680299e-01 5.00000000e-01 6.68241464e-01]] cellpar = Cell([[8.892475936571618, 1.6857759031604823e-18, 0.10690141815018737], [7.764280895913443e-19, 3.96846484140467, 8.894601513787073e-18], [-7.106870334907195, 1.0637328007544333e-17, 5.324237653100142]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.30204366e-10 -8.73512165e-27 -3.99662288e-09] [-7.30204366e-10 8.73514611e-27 3.99662288e-09] [ 7.30204366e-10 -8.73512165e-27 -3.99662288e-09] [-7.30204366e-10 8.73513388e-27 3.99662288e-09] [ 9.25239336e-10 -2.27113596e-26 -1.03196256e-08] [-9.25239336e-10 2.27113596e-26 1.03196256e-08] [ 9.25239336e-10 -2.27113596e-26 -1.03196256e-08] [-9.25239336e-10 2.27113642e-26 1.03196256e-08] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.72741452e-09 -3.88572172e-27 -1.62690819e-09] [ 1.72741452e-09 3.88572172e-27 1.62690819e-09] [-1.72741452e-09 -3.88572172e-27 -1.62690819e-09] [ 1.72741452e-09 3.88572172e-27 1.62690819e-09] [-6.33694926e-09 -1.28334013e-26 -5.32673283e-09] [ 6.33694926e-09 1.28334013e-26 5.32673283e-09] [-6.33694926e-09 -1.28334013e-26 -5.32673283e-09] [ 6.33694926e-09 1.28334013e-26 5.32673283e-09]] stress = [-1.50313652e-10 -2.17992642e-10 -2.10743851e-10 -4.59433144e-29 1.77240408e-10 2.81914352e-29] energy per atom = -5.910611327768823 =============================================== 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.