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 23:21:50 -100.763802 6.736707 BFGS: 1 23:21:50 -102.691787 6.532491 BFGS: 2 23:21:50 -104.315474 6.303247 BFGS: 3 23:21:50 -105.702786 6.056617 BFGS: 4 23:21:50 -106.909422 5.836821 BFGS: 5 23:21:50 -107.985358 5.625647 BFGS: 6 23:21:50 -108.962931 5.425829 BFGS: 7 23:21:50 -109.861556 5.221750 BFGS: 8 23:21:51 -110.692616 5.012409 BFGS: 9 23:21:51 -111.464038 4.794300 BFGS: 10 23:21:51 -112.179936 4.568920 BFGS: 11 23:21:51 -112.843390 4.337220 BFGS: 12 23:21:51 -113.456894 4.100170 BFGS: 13 23:21:51 -114.022968 3.869470 BFGS: 14 23:21:51 -114.543089 3.635182 BFGS: 15 23:21:51 -115.019307 3.397853 BFGS: 16 23:21:51 -115.454483 3.158671 BFGS: 17 23:21:51 -115.850813 2.918364 BFGS: 18 23:21:51 -116.210747 2.677845 BFGS: 19 23:21:51 -116.536046 2.439539 BFGS: 20 23:21:52 -116.828037 2.200183 BFGS: 21 23:21:52 -117.087950 1.961881 BFGS: 22 23:21:52 -117.316986 1.726705 BFGS: 23 23:21:52 -117.516291 1.495563 BFGS: 24 23:21:52 -117.687073 1.269412 BFGS: 25 23:21:52 -117.830251 1.047776 BFGS: 26 23:21:52 -117.946750 0.840723 BFGS: 27 23:21:52 -118.037984 0.642635 BFGS: 28 23:21:52 -118.105372 0.451144 BFGS: 29 23:21:52 -118.150388 0.266802 BFGS: 30 23:21:53 -118.175096 0.164576 BFGS: 31 23:21:53 -118.182278 0.251006 BFGS: 32 23:21:53 -118.186228 0.267039 BFGS: 33 23:21:53 -118.198206 0.252871 BFGS: 34 23:21:53 -118.203801 0.188245 BFGS: 35 23:21:53 -118.206391 0.118824 BFGS: 36 23:21:53 -118.207666 0.086538 BFGS: 37 23:21:53 -118.209261 0.091461 BFGS: 38 23:21:53 -118.210481 0.075257 BFGS: 39 23:21:53 -118.211156 0.049741 BFGS: 40 23:21:53 -118.211486 0.034805 BFGS: 41 23:21:53 -118.211763 0.032804 BFGS: 42 23:21:53 -118.211992 0.024872 BFGS: 43 23:21:54 -118.212105 0.015748 BFGS: 44 23:21:54 -118.212146 0.013506 BFGS: 45 23:21:54 -118.212172 0.010287 BFGS: 46 23:21:54 -118.212197 0.008334 BFGS: 47 23:21:54 -118.212211 0.005159 BFGS: 48 23:21:54 -118.212216 0.003442 BFGS: 49 23:21:54 -118.212218 0.003526 BFGS: 50 23:21:54 -118.212221 0.003492 BFGS: 51 23:21:55 -118.212222 0.002670 BFGS: 52 23:21:55 -118.212223 0.001816 BFGS: 53 23:21:55 -118.212224 0.001820 BFGS: 54 23:21:55 -118.212225 0.001719 BFGS: 55 23:21:55 -118.212226 0.001273 BFGS: 56 23:21:55 -118.212226 0.000876 BFGS: 57 23:21:55 -118.212226 0.000753 BFGS: 58 23:21:55 -118.212226 0.000633 BFGS: 59 23:21:55 -118.212226 0.000499 BFGS: 60 23:21:55 -118.212227 0.000314 BFGS: 61 23:21:55 -118.212227 0.000235 BFGS: 62 23:21:55 -118.212227 0.000266 BFGS: 63 23:21:56 -118.212227 0.000258 BFGS: 64 23:21:56 -118.212227 0.000193 BFGS: 65 23:21:56 -118.212227 0.000118 BFGS: 66 23:21:56 -118.212227 0.000090 BFGS: 67 23:21:56 -118.212227 0.000076 BFGS: 68 23:21:56 -118.212227 0.000055 BFGS: 69 23:21:56 -118.212227 0.000038 BFGS: 70 23:21:56 -118.212227 0.000035 BFGS: 71 23:21:56 -118.212227 0.000028 BFGS: 72 23:21:56 -118.212227 0.000016 BFGS: 73 23:21:56 -118.212227 0.000008 BFGS: 74 23:21:56 -118.212227 0.000002 BFGS: 75 23:21:57 -118.212227 0.000002 BFGS: 76 23:21:57 -118.212227 0.000001 BFGS: 77 23:21:57 -118.212227 0.000001 BFGS: 78 23:21:57 -118.212227 0.000001 BFGS: 79 23:21:57 -118.212227 0.000001 BFGS: 80 23:21:57 -118.212227 0.000001 BFGS: 81 23:21:57 -118.212227 0.000001 BFGS: 82 23:21:57 -118.212227 0.000001 BFGS: 83 23:21:57 -118.212227 0.000001 BFGS: 84 23:21:57 -118.212227 0.000001 BFGS: 85 23:21:57 -118.212227 0.000000 BFGS: 86 23:21:57 -118.212227 0.000000 BFGS: 87 23:21:58 -118.212227 0.000000 BFGS: 88 23:21:58 -118.212227 0.000000 BFGS: 89 23:21:58 -118.212227 0.000000 BFGS: 90 23:21:58 -118.212227 0.000000 BFGS: 91 23:21:58 -118.212227 0.000000 BFGS: 92 23:21:58 -118.212227 0.000000 BFGS: 93 23:21:58 -118.212227 0.000000 BFGS: 94 23:21:58 -118.212227 0.000000 BFGS: 95 23:21:58 -118.212227 0.000000 BFGS: 96 23:21:58 -118.212227 0.000000 BFGS: 97 23:21:58 -118.212227 0.000000 BFGS: 98 23:21:58 -118.212227 0.000000 BFGS: 99 23:21:59 -118.212227 0.000000 BFGS: 100 23:21:59 -118.212227 0.000000 BFGS: 101 23:21:59 -118.212227 0.000000 BFGS: 102 23:21:59 -118.212227 0.000000 BFGS: 103 23:21:59 -118.212227 0.000000 BFGS: 104 23:21:59 -118.212227 0.000000 BFGS: 105 23:21:59 -118.212227 0.000000 BFGS: 106 23:21:59 -118.212227 0.000000 BFGS: 107 23:21:59 -118.212227 0.000000 BFGS: 108 23:21:59 -118.212227 0.000000 BFGS: 109 23:21:59 -118.212227 0.000000 BFGS: 110 23:21:59 -118.212227 0.000000 BFGS: 111 23:22:00 -118.212227 0.000000 BFGS: 112 23:22:00 -118.212227 0.000000 BFGS: 113 23:22:00 -118.212227 0.000000 BFGS: 114 23:22:00 -118.212227 0.000000 BFGS: 115 23:22:00 -118.212227 0.000000 BFGS: 116 23:22:00 -118.212227 0.000000 BFGS: 117 23:22:00 -118.212227 0.000000 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.