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 12:27:13 -100.763802 6.736707 BFGS: 1 12:27:13 -102.691787 6.532491 BFGS: 2 12:27:13 -104.315474 6.303247 BFGS: 3 12:27:13 -105.702786 6.056617 BFGS: 4 12:27:13 -106.909422 5.836821 BFGS: 5 12:27:13 -107.985358 5.625647 BFGS: 6 12:27:13 -108.962931 5.425829 BFGS: 7 12:27:13 -109.861556 5.221750 BFGS: 8 12:27:13 -110.692616 5.012409 BFGS: 9 12:27:14 -111.464038 4.794300 BFGS: 10 12:27:14 -112.179936 4.568920 BFGS: 11 12:27:14 -112.843390 4.337220 BFGS: 12 12:27:14 -113.456894 4.100170 BFGS: 13 12:27:14 -114.022968 3.869470 BFGS: 14 12:27:14 -114.543089 3.635182 BFGS: 15 12:27:14 -115.019307 3.397853 BFGS: 16 12:27:14 -115.454483 3.158671 BFGS: 17 12:27:14 -115.850813 2.918364 BFGS: 18 12:27:14 -116.210747 2.677845 BFGS: 19 12:27:14 -116.536046 2.439539 BFGS: 20 12:27:14 -116.828037 2.200183 BFGS: 21 12:27:14 -117.087950 1.961881 BFGS: 22 12:27:14 -117.316986 1.726705 BFGS: 23 12:27:14 -117.516291 1.495563 BFGS: 24 12:27:14 -117.687073 1.269412 BFGS: 25 12:27:14 -117.830251 1.047776 BFGS: 26 12:27:14 -117.946750 0.840723 BFGS: 27 12:27:14 -118.037984 0.642635 BFGS: 28 12:27:14 -118.105372 0.451144 BFGS: 29 12:27:14 -118.150388 0.266802 BFGS: 30 12:27:14 -118.175096 0.164576 BFGS: 31 12:27:14 -118.182278 0.251006 BFGS: 32 12:27:14 -118.186228 0.267039 BFGS: 33 12:27:14 -118.198206 0.252871 BFGS: 34 12:27:14 -118.203801 0.188245 BFGS: 35 12:27:14 -118.206391 0.118824 BFGS: 36 12:27:14 -118.207666 0.086538 BFGS: 37 12:27:14 -118.209261 0.091461 BFGS: 38 12:27:14 -118.210481 0.075257 BFGS: 39 12:27:14 -118.211156 0.049741 BFGS: 40 12:27:14 -118.211486 0.034805 BFGS: 41 12:27:14 -118.211763 0.032804 BFGS: 42 12:27:14 -118.211992 0.024872 BFGS: 43 12:27:14 -118.212105 0.015748 BFGS: 44 12:27:14 -118.212146 0.013506 BFGS: 45 12:27:14 -118.212172 0.010287 BFGS: 46 12:27:14 -118.212197 0.008334 BFGS: 47 12:27:14 -118.212211 0.005159 BFGS: 48 12:27:14 -118.212216 0.003442 BFGS: 49 12:27:14 -118.212218 0.003526 BFGS: 50 12:27:14 -118.212221 0.003492 BFGS: 51 12:27:14 -118.212222 0.002670 BFGS: 52 12:27:14 -118.212223 0.001816 BFGS: 53 12:27:14 -118.212224 0.001820 BFGS: 54 12:27:14 -118.212225 0.001719 BFGS: 55 12:27:14 -118.212226 0.001273 BFGS: 56 12:27:14 -118.212226 0.000876 BFGS: 57 12:27:14 -118.212226 0.000753 BFGS: 58 12:27:14 -118.212226 0.000633 BFGS: 59 12:27:14 -118.212226 0.000499 BFGS: 60 12:27:14 -118.212227 0.000314 BFGS: 61 12:27:14 -118.212227 0.000235 BFGS: 62 12:27:14 -118.212227 0.000266 BFGS: 63 12:27:14 -118.212227 0.000258 BFGS: 64 12:27:14 -118.212227 0.000193 BFGS: 65 12:27:14 -118.212227 0.000118 BFGS: 66 12:27:15 -118.212227 0.000090 BFGS: 67 12:27:15 -118.212227 0.000076 BFGS: 68 12:27:15 -118.212227 0.000055 BFGS: 69 12:27:15 -118.212227 0.000038 BFGS: 70 12:27:15 -118.212227 0.000035 BFGS: 71 12:27:15 -118.212227 0.000028 BFGS: 72 12:27:15 -118.212227 0.000016 BFGS: 73 12:27:15 -118.212227 0.000008 BFGS: 74 12:27:15 -118.212227 0.000002 BFGS: 75 12:27:15 -118.212227 0.000002 BFGS: 76 12:27:15 -118.212227 0.000001 BFGS: 77 12:27:15 -118.212227 0.000001 BFGS: 78 12:27:15 -118.212227 0.000001 BFGS: 79 12:27:15 -118.212227 0.000001 BFGS: 80 12:27:15 -118.212227 0.000001 BFGS: 81 12:27:15 -118.212227 0.000001 BFGS: 82 12:27:15 -118.212227 0.000001 BFGS: 83 12:27:15 -118.212227 0.000001 BFGS: 84 12:27:15 -118.212227 0.000001 BFGS: 85 12:27:15 -118.212227 0.000000 BFGS: 86 12:27:15 -118.212227 0.000000 BFGS: 87 12:27:15 -118.212227 0.000000 BFGS: 88 12:27:15 -118.212227 0.000000 BFGS: 89 12:27:15 -118.212227 0.000000 BFGS: 90 12:27:15 -118.212227 0.000000 BFGS: 91 12:27:15 -118.212227 0.000000 BFGS: 92 12:27:15 -118.212227 0.000000 BFGS: 93 12:27:15 -118.212227 0.000000 BFGS: 94 12:27:15 -118.212227 0.000000 BFGS: 95 12:27:15 -118.212227 0.000000 BFGS: 96 12:27:15 -118.212227 0.000000 BFGS: 97 12:27:15 -118.212227 0.000000 BFGS: 98 12:27:15 -118.212227 0.000000 BFGS: 99 12:27:15 -118.212227 0.000000 BFGS: 100 12:27:15 -118.212227 0.000000 BFGS: 101 12:27:15 -118.212227 0.000000 BFGS: 102 12:27:15 -118.212227 0.000000 BFGS: 103 12:27:15 -118.212227 0.000000 BFGS: 104 12:27:15 -118.212227 0.000000 BFGS: 105 12:27:15 -118.212227 0.000000 BFGS: 106 12:27:15 -118.212227 0.000000 BFGS: 107 12:27:15 -118.212227 0.000000 BFGS: 108 12:27:15 -118.212227 0.000000 BFGS: 109 12:27:15 -118.212227 0.000000 BFGS: 110 12:27:15 -118.212227 0.000000 BFGS: 111 12:27:15 -118.212227 0.000000 BFGS: 112 12:27:15 -118.212227 0.000000 BFGS: 113 12:27:15 -118.212227 0.000000 BFGS: 114 12:27:15 -118.212227 0.000000 BFGS: 115 12:27:15 -118.212227 0.000000 BFGS: 116 12:27:15 -118.212227 0.000000 BFGS: 117 12:27:15 -118.212227 0.000000 Minimization converged after 117 steps. Maximum force component: 1.031963891423571e-08 eV/Angstrom Maximum stress component: 2.1799382175758008e-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 7.76493691e-34 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] [6.49218482e-16 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 1.94123423e-34 1.66616461e-01] [1.72516042e-01 5.00000000e-01 8.33383539e-01] [8.27483958e-01 5.00000000e-01 1.66616461e-01] [1.67319701e-01 3.88246845e-34 3.31758536e-01] [8.32680299e-01 7.76493691e-34 6.68241464e-01] [6.67319701e-01 5.00000000e-01 3.31758536e-01] [3.32680299e-01 5.00000000e-01 6.68241464e-01]] cellpar = Cell([[8.89247593657162, 1.709634211867681e-18, 0.1069014181502527], [8.11433948025665e-19, 3.968464841404669, 1.727281566014133e-17], [-7.106870334907234, 2.192183530613919e-17, 5.32423765310009]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.30203706e-10 -1.71025316e-26 -3.99662583e-09] [-7.30203706e-10 1.71025316e-26 3.99662583e-09] [ 7.30203706e-10 -1.71025316e-26 -3.99662583e-09] [-7.30203706e-10 1.71025247e-26 3.99662583e-09] [ 9.25237761e-10 -4.42951406e-26 -1.03196389e-08] [-9.25237761e-10 4.42951528e-26 1.03196389e-08] [ 9.25237761e-10 -4.42951436e-26 -1.03196389e-08] [-9.25237761e-10 4.42951528e-26 1.03196389e-08] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.72741063e-09 -7.24635826e-27 -1.62689664e-09] [ 1.72741063e-09 7.24635826e-27 1.62689664e-09] [-1.72741063e-09 -7.24635826e-27 -1.62689664e-09] [ 1.72741063e-09 7.24635826e-27 1.62689664e-09] [-6.33696013e-09 -2.38215509e-26 -5.32674572e-09] [ 6.33696013e-09 2.38215509e-26 5.32674572e-09] [-6.33696013e-09 -2.38215509e-26 -5.32674572e-09] [ 6.33696013e-09 2.38215509e-26 5.32674572e-09]] stress = [-1.50312042e-10 -2.17993822e-10 -2.10743907e-10 4.83563371e-26 1.77241278e-10 2.94621289e-29] energy per atom = -5.910611327768821 =============================================== 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.