element(s): ['O', 'Ti'] AFLOW prototype label: A2B_tI12_141_e_a Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8632', '2.5169549', '0.082162856'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0. 0. 0.20716286] [0. 0. 0. ]] spacegroup = 141 cell = [[3.8632, 0, 0], [0, 3.8632, 0], [0, 0, 9.7235]] ========================================= Step Time Energy fmax BFGS: 0 16:07:57 -17.947416 47.172610 BFGS: 1 16:07:57 -25.124775 44.723456 BFGS: 2 16:07:57 -29.801829 41.044158 BFGS: 3 16:07:57 -34.931399 38.374212 BFGS: 4 16:07:57 -39.383004 35.725906 BFGS: 5 16:07:57 -43.465929 33.332670 BFGS: 6 16:07:57 -47.186390 31.112952 BFGS: 7 16:07:57 -50.584505 29.061771 BFGS: 8 16:07:57 -53.696601 27.161623 BFGS: 9 16:07:57 -56.554546 25.395535 BFGS: 10 16:07:57 -59.186926 23.748005 BFGS: 11 16:07:57 -61.619334 22.207174 BFGS: 12 16:07:57 -63.874741 20.763017 BFGS: 13 16:07:57 -65.972224 19.392080 BFGS: 14 16:07:57 -67.929307 18.092103 BFGS: 15 16:07:57 -69.760702 16.854246 BFGS: 16 16:07:57 -71.479067 15.670923 BFGS: 17 16:07:58 -73.095145 14.535667 BFGS: 18 16:07:58 -74.618252 13.447054 BFGS: 19 16:07:58 -76.014794 12.422739 BFGS: 20 16:07:58 -77.260479 11.489246 BFGS: 21 16:07:58 -78.382292 10.630999 BFGS: 22 16:07:58 -79.400495 9.836180 BFGS: 23 16:07:58 -80.330653 9.095653 BFGS: 24 16:07:58 -81.184955 8.402243 BFGS: 25 16:07:58 -81.973106 7.750233 BFGS: 26 16:07:58 -82.702949 7.135009 BFGS: 27 16:07:58 -83.380911 6.552808 BFGS: 28 16:07:58 -84.012325 6.000528 BFGS: 29 16:07:58 -84.601664 5.475588 BFGS: 30 16:07:58 -85.153843 4.975821 BFGS: 31 16:07:58 -85.670927 4.500123 BFGS: 32 16:07:58 -86.156596 4.041155 BFGS: 33 16:07:58 -86.613216 3.608476 BFGS: 34 16:07:58 -87.042857 3.194855 BFGS: 35 16:07:58 -87.447192 2.799523 BFGS: 36 16:07:58 -87.828063 2.421415 BFGS: 37 16:07:58 -88.187042 2.059736 BFGS: 38 16:07:58 -88.525564 1.713777 BFGS: 39 16:07:58 -88.844952 1.547827 BFGS: 40 16:07:58 -89.146429 1.691047 BFGS: 41 16:07:58 -89.431131 1.823355 BFGS: 42 16:07:58 -89.700124 1.945346 BFGS: 43 16:07:58 -89.954408 2.057560 BFGS: 44 16:07:58 -90.194926 2.160490 BFGS: 45 16:07:58 -90.422568 2.254581 BFGS: 46 16:07:58 -90.638180 2.340240 BFGS: 47 16:07:58 -90.842564 2.417838 BFGS: 48 16:07:58 -91.036485 2.487710 BFGS: 49 16:07:58 -91.220667 2.550164 BFGS: 50 16:07:58 -91.395805 2.605480 BFGS: 51 16:07:58 -91.562555 2.653913 BFGS: 52 16:07:58 -91.721663 2.704593 BFGS: 53 16:07:58 -91.873816 2.739618 BFGS: 54 16:07:58 -92.019566 2.768410 BFGS: 55 16:07:58 -92.159258 2.790300 BFGS: 56 16:07:58 -92.293390 2.806455 BFGS: 57 16:07:58 -92.423240 2.838999 BFGS: 58 16:07:58 -92.548722 2.843944 BFGS: 59 16:07:58 -92.670036 2.843640 BFGS: 60 16:07:58 -92.787585 2.838193 BFGS: 61 16:07:58 -92.901824 2.900910 BFGS: 62 16:07:58 -93.012919 2.987844 BFGS: 63 16:07:58 -93.121311 3.066778 BFGS: 64 16:07:58 -93.227313 3.137818 BFGS: 65 16:07:58 -93.331215 3.201056 BFGS: 66 16:07:58 -93.433286 3.256569 BFGS: 67 16:07:58 -93.533776 3.304422 BFGS: 68 16:07:58 -93.632914 3.344670 BFGS: 69 16:07:58 -93.730909 3.377357 BFGS: 70 16:07:59 -93.827952 3.402517 BFGS: 71 16:07:59 -93.924213 3.420182 BFGS: 72 16:07:59 -94.019845 3.430377 BFGS: 73 16:07:59 -94.114981 3.433133 BFGS: 74 16:07:59 -94.209864 3.429196 BFGS: 75 16:07:59 -94.304845 3.417606 BFGS: 76 16:07:59 -94.399493 3.399315 BFGS: 77 16:07:59 -94.493701 3.383886 BFGS: 78 16:07:59 -94.588354 3.351809 BFGS: 79 16:07:59 -94.683130 3.312939 BFGS: 80 16:07:59 -94.778185 3.267489 BFGS: 81 16:07:59 -94.874576 3.215349 BFGS: 82 16:07:59 -94.974538 3.157945 BFGS: 83 16:07:59 -95.084195 3.089958 BFGS: 84 16:07:59 -95.202281 3.016043 BFGS: 85 16:07:59 -95.333541 2.946672 BFGS: 86 16:07:59 -95.483373 2.857771 BFGS: 87 16:07:59 -95.652282 2.751945 BFGS: 88 16:07:59 -95.842796 2.635775 BFGS: 89 16:07:59 -96.059733 2.508818 BFGS: 90 16:07:59 -96.308853 2.370664 BFGS: 91 16:07:59 -96.597116 2.220934 BFGS: 92 16:07:59 -96.932983 2.152985 BFGS: 93 16:07:59 -97.326767 2.357992 BFGS: 94 16:07:59 -97.791019 2.620654 BFGS: 95 16:07:59 -98.342324 2.998328 BFGS: 96 16:07:59 -98.998269 3.398599 BFGS: 97 16:07:59 -99.778668 3.881712 BFGS: 98 16:07:59 -100.706835 4.438175 BFGS: 99 16:07:59 -101.805615 5.044567 BFGS: 100 16:07:59 -103.094231 5.665836 BFGS: 101 16:07:59 -104.576960 6.210429 BFGS: 102 16:07:59 -106.222673 6.497731 BFGS: 103 16:07:59 -107.926351 6.194928 BFGS: 104 16:07:59 -109.455184 4.734635 BFGS: 105 16:07:59 -110.393710 1.506206 BFGS: 106 16:07:59 -110.435822 1.681807 BFGS: 107 16:07:59 -110.469084 1.169477 BFGS: 108 16:07:59 -110.476603 1.149066 BFGS: 109 16:07:59 -110.574652 0.878504 BFGS: 110 16:08:00 -110.651739 0.620746 BFGS: 111 16:08:00 -110.709151 0.514986 BFGS: 112 16:08:00 -110.748017 0.661223 BFGS: 113 16:08:00 -110.769373 0.728023 BFGS: 114 16:08:00 -110.775207 0.690140 BFGS: 115 16:08:00 -110.777411 0.613064 BFGS: 116 16:08:00 -110.783972 0.198771 BFGS: 117 16:08:00 -110.785571 0.039441 BFGS: 118 16:08:00 -110.785841 0.005142 BFGS: 119 16:08:00 -110.785843 0.000537 BFGS: 120 16:08:00 -110.785843 0.000004 BFGS: 121 16:08:00 -110.785843 0.000000 BFGS: 122 16:08:00 -110.785843 0.000000 Minimization converged after 122 steps. Maximum force component: 2.766070276263346e-09 eV/Angstrom Maximum stress component: 1.5005736104712967e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 3.88348383e-01] [5.00000000e-01 5.00000000e-01 8.88348383e-01] [0.00000000e+00 5.00000000e-01 6.38348383e-01] [5.00000000e-01 4.54429336e-32 1.38348383e-01] [5.00000000e-01 2.47263021e-32 3.61651617e-01] [0.00000000e+00 5.00000000e-01 8.61651617e-01] [5.00000000e-01 5.00000000e-01 1.11651617e-01] [5.38759171e-33 3.20773649e-32 6.11651617e-01] [0.00000000e+00 1.63164884e-32 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01]] cellpar = Cell([[4.611083868771774, 2.8380510929169924e-36, 1.0143152006700328e-37], [2.5956692754675263e-36, 4.611083868771774, 3.0749196012878424e-17], [-1.483867564392708e-37, 5.429312766127814e-17, 5.932453442546166]]) forces = [[-5.68359968e-31 2.53146415e-26 2.76607028e-09] [-1.13671994e-30 2.53146984e-26 2.76607028e-09] [ 8.52539952e-32 2.53149825e-26 2.76607028e-09] [ 1.13671994e-31 2.53149825e-26 2.76607028e-09] [ 3.41015981e-31 -2.53147552e-26 -2.76607028e-09] [ 2.27343987e-31 -2.53149896e-26 -2.76607028e-09] [-2.84179984e-32 -2.53149257e-26 -2.76607028e-09] [ 2.84179984e-32 -2.53147552e-26 -2.76607028e-09] [ 3.63750379e-30 8.63907151e-30 1.02372388e-30] [-5.45625569e-30 -1.81875190e-30 2.92492537e-31] [-5.45625569e-30 9.09375949e-30 6.06420965e-47] [ 1.81875190e-30 6.36563164e-30 4.24494676e-47]] stress = [ 1.97785053e-11 1.97785053e-11 1.50057361e-10 -1.48026495e-27 4.50591609e-34 -4.03187576e-51] energy per atom = -9.232153565503154 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0