element(s): ['O', 'Ti'] AFLOW prototype label: A2B_oP12_62_2c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.2438', '0.62021816', '1.2421526', '0.00053906813', '0.3526683', '0.13234057', '0.90834089', '0.24045495', '0.59283068'] Parameter values for parameter set 1: ['6.5854', '0.60590093', '0.9713457', '0.64837369', '0.65346583', '0.55137193', '0.11216446', '0.43393207', '0.84022001'] model name: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Ti'] representative atom coordinates = [[5.3906813e-04 2.5000000e-01 3.5266830e-01] [1.3234057e-01 2.5000000e-01 9.0834089e-01] [2.4045495e-01 2.5000000e-01 5.9283068e-01]] spacegroup = 62 cell = [[5.2438, 0, 0], [0, 3.2523, 0], [0, 0, 6.5136]] ========================================= Step Time Energy fmax BFGS: 0 09:58:19 -64.262018 5.335971 BFGS: 1 09:58:19 -65.395795 5.409182 BFGS: 2 09:58:19 -66.552350 5.512715 BFGS: 3 09:58:19 -67.773545 5.749632 BFGS: 4 09:58:19 -69.072471 5.945983 BFGS: 5 09:58:19 -70.477660 6.124111 BFGS: 6 09:58:19 -71.954051 6.258870 BFGS: 7 09:58:19 -73.379684 6.140624 BFGS: 8 09:58:19 -74.583349 5.833325 BFGS: 9 09:58:19 -75.600079 5.457265 BFGS: 10 09:58:20 -76.486798 5.065957 BFGS: 11 09:58:20 -77.278247 4.677074 BFGS: 12 09:58:20 -77.991081 4.300208 BFGS: 13 09:58:20 -78.633106 3.931444 BFGS: 14 09:58:20 -79.209482 3.551514 BFGS: 15 09:58:20 -79.726018 3.156905 BFGS: 16 09:58:20 -80.186511 2.744143 BFGS: 17 09:58:20 -80.593167 2.261403 BFGS: 18 09:58:20 -80.929095 1.662895 BFGS: 19 09:58:20 -81.189050 1.120891 BFGS: 20 09:58:20 -81.378172 0.858168 BFGS: 21 09:58:20 -81.514627 1.153263 BFGS: 22 09:58:20 -81.625614 1.442911 BFGS: 23 09:58:20 -81.732072 1.538367 BFGS: 24 09:58:20 -81.833879 1.226555 BFGS: 25 09:58:20 -81.939141 0.878434 BFGS: 26 09:58:20 -82.028255 0.620688 BFGS: 27 09:58:20 -82.084949 0.569094 BFGS: 28 09:58:20 -82.124223 0.463555 BFGS: 29 09:58:20 -82.148089 0.371948 BFGS: 30 09:58:20 -82.168201 0.241540 BFGS: 31 09:58:20 -82.175860 0.188974 BFGS: 32 09:58:20 -82.180769 0.132957 BFGS: 33 09:58:20 -82.182883 0.128896 BFGS: 34 09:58:20 -82.185603 0.144969 BFGS: 35 09:58:20 -82.187796 0.135675 BFGS: 36 09:58:20 -82.189256 0.090964 BFGS: 37 09:58:20 -82.189720 0.081539 BFGS: 38 09:58:20 -82.189891 0.086909 BFGS: 39 09:58:20 -82.190017 0.092429 BFGS: 40 09:58:20 -82.190188 0.097189 BFGS: 41 09:58:20 -82.190415 0.096830 BFGS: 42 09:58:20 -82.190602 0.087398 BFGS: 43 09:58:20 -82.190680 0.075884 BFGS: 44 09:58:20 -82.190703 0.069421 BFGS: 45 09:58:20 -82.190715 0.065071 BFGS: 46 09:58:20 -82.190721 0.062163 BFGS: 47 09:58:20 -82.190725 0.060278 BFGS: 48 09:58:20 -82.190728 0.059590 BFGS: 49 09:58:20 -82.190730 0.059797 BFGS: 50 09:58:20 -82.190731 0.060362 BFGS: 51 09:58:20 -82.190731 0.060965 BFGS: 52 09:58:20 -82.190731 0.061355 BFGS: 53 09:58:20 -82.190731 0.061752 BFGS: 54 09:58:20 -82.190731 0.061807 BFGS: 55 09:58:20 -82.190731 0.062205 BFGS: 56 09:58:20 -82.190731 0.062527 BFGS: 57 09:58:20 -82.190732 0.063230 BFGS: 58 09:58:20 -82.190733 0.064219 BFGS: 59 09:58:20 -82.190735 0.065812 BFGS: 60 09:58:20 -82.190741 0.068131 BFGS: 61 09:58:20 -82.190757 0.071302 BFGS: 62 09:58:20 -82.190796 0.074738 BFGS: 63 09:58:20 -82.190886 0.075845 BFGS: 64 09:58:20 -82.191063 0.067885 BFGS: 65 09:58:20 -82.191298 0.043624 BFGS: 66 09:58:20 -82.191457 0.020590 BFGS: 67 09:58:20 -82.191497 0.004341 BFGS: 68 09:58:20 -82.191500 0.000535 BFGS: 69 09:58:20 -82.191500 0.000065 BFGS: 70 09:58:20 -82.191500 0.000003 BFGS: 71 09:58:20 -82.191500 0.000000 BFGS: 72 09:58:20 -82.191500 0.000000 BFGS: 73 09:58:20 -82.191500 0.000000 Minimization converged after 73 steps. Maximum force component: 4.987835762471083e-09 eV/Angstrom Maximum stress component: 5.886897285302389e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.93758107 0.25 0.38138518] [0.56241893 0.75 0.88138518] [0.06241893 0.75 0.61861482] [0.43758107 0.25 0.11861482] [0.11312022 0.25 0.93726677] [0.38687978 0.75 0.43726677] [0.88687978 0.75 0.06273323] [0.61312022 0.25 0.56273323] [0.29501805 0.25 0.5358806 ] [0.20498195 0.75 0.0358806 ] [0.70498195 0.75 0.4641194 ] [0.79501805 0.25 0.9641194 ]] cellpar = Cell([[5.033222453851426, 1.923193308703908e-36, 0.0], [4.0503779735883956e-36, 2.9226376813175934, 0.0], [0.0, 0.0, 6.296308105717338]]) forces = [[-1.25685456e-09 -7.20485815e-31 3.76750610e-09] [ 1.25685456e-09 2.88194326e-31 3.76750610e-09] [ 1.25685456e-09 4.32291489e-31 -3.76750610e-09] [-1.25685456e-09 2.88194326e-31 -3.76750610e-09] [ 3.89762701e-10 1.15277730e-30 8.28697666e-10] [-3.89762701e-10 -1.48928251e-46 8.28697666e-10] [-3.89762701e-10 -2.30555461e-30 -8.28697666e-10] [ 3.89762701e-10 1.48928251e-46 -8.28697666e-10] [ 4.98783576e-09 8.64582978e-31 1.40542779e-09] [-4.98783576e-09 8.64582978e-31 1.40542779e-09] [-4.98783576e-09 8.64582978e-31 -1.40542779e-09] [ 4.98783576e-09 8.64582978e-31 -1.40542779e-09]] stress = [ 9.62504770e-11 -5.88689729e-10 -2.42989873e-10 0.00000000e+00 0.00000000e+00 -2.68132423e-32] energy per atom = -6.849291676815281 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Ti'] representative atom coordinates = [[0.64837369 0.25 0.65346583] [0.55137193 0.25 0.11216446] [0.43393207 0.25 0.84022001]] spacegroup = 62 cell = [[6.5854, 0, 0], [0, 3.9901, 0], [0, 0, 6.3967]] ========================================= Step Time Energy fmax BFGS: 0 09:58:21 -61.092475 12.892535 BFGS: 1 09:58:21 -63.368020 4.354161 BFGS: 2 09:58:21 -63.971150 3.601359 BFGS: 3 09:58:21 -64.508793 3.300634 BFGS: 4 09:58:21 -65.003791 3.067988 BFGS: 5 09:58:21 -65.451266 2.844169 BFGS: 6 09:58:21 -65.859206 2.674954 BFGS: 7 09:58:21 -66.232538 2.548692 BFGS: 8 09:58:21 -66.571840 2.452444 BFGS: 9 09:58:21 -66.879688 2.371819 BFGS: 10 09:58:21 -67.154932 2.272994 BFGS: 11 09:58:21 -67.394807 2.136927 BFGS: 12 09:58:21 -67.600940 1.921089 BFGS: 13 09:58:21 -67.774592 1.604633 BFGS: 14 09:58:21 -67.919570 1.393559 BFGS: 15 09:58:21 -68.039554 1.739563 BFGS: 16 09:58:21 -68.157399 1.706312 BFGS: 17 09:58:21 -68.270645 1.670566 BFGS: 18 09:58:21 -68.379453 1.626121 BFGS: 19 09:58:21 -68.483602 1.565782 BFGS: 20 09:58:21 -68.582703 1.491733 BFGS: 21 09:58:21 -68.676624 1.409210 BFGS: 22 09:58:21 -68.765548 1.316733 BFGS: 23 09:58:21 -68.849762 1.213634 BFGS: 24 09:58:21 -68.929684 1.098932 BFGS: 25 09:58:21 -69.006589 0.972806 BFGS: 26 09:58:21 -69.077760 0.836627 BFGS: 27 09:58:22 -69.143698 0.687348 BFGS: 28 09:58:22 -69.205330 0.516817 BFGS: 29 09:58:22 -69.266487 0.552084 BFGS: 30 09:58:22 -69.304037 0.543453 BFGS: 31 09:58:22 -69.331184 0.592564 BFGS: 32 09:58:22 -69.344379 0.418526 BFGS: 33 09:58:22 -69.356595 0.291200 BFGS: 34 09:58:22 -69.367830 0.339375 BFGS: 35 09:58:22 -69.376288 0.217181 BFGS: 36 09:58:22 -69.391219 0.193511 BFGS: 37 09:58:22 -69.394404 0.173727 BFGS: 38 09:58:22 -69.398754 0.151859 BFGS: 39 09:58:22 -69.402777 0.135745 BFGS: 40 09:58:22 -69.407721 0.121490 BFGS: 41 09:58:22 -69.409657 0.100282 BFGS: 42 09:58:22 -69.410304 0.083560 BFGS: 43 09:58:22 -69.410764 0.066234 BFGS: 44 09:58:22 -69.411385 0.053742 BFGS: 45 09:58:22 -69.411924 0.046822 BFGS: 46 09:58:22 -69.412174 0.029943 BFGS: 47 09:58:22 -69.412250 0.022194 BFGS: 48 09:58:22 -69.412300 0.014190 BFGS: 49 09:58:22 -69.412355 0.011122 BFGS: 50 09:58:22 -69.412387 0.006794 BFGS: 51 09:58:22 -69.412398 0.007421 BFGS: 52 09:58:22 -69.412403 0.008749 BFGS: 53 09:58:22 -69.412409 0.008651 BFGS: 54 09:58:22 -69.412416 0.006133 BFGS: 55 09:58:22 -69.412420 0.002894 BFGS: 56 09:58:22 -69.412421 0.003332 BFGS: 57 09:58:22 -69.412422 0.003503 BFGS: 58 09:58:22 -69.412423 0.003386 BFGS: 59 09:58:22 -69.412424 0.002599 BFGS: 60 09:58:22 -69.412425 0.001243 BFGS: 61 09:58:22 -69.412425 0.000469 BFGS: 62 09:58:22 -69.412425 0.000356 BFGS: 63 09:58:22 -69.412426 0.000418 BFGS: 64 09:58:22 -69.412426 0.000456 BFGS: 65 09:58:22 -69.412426 0.000349 BFGS: 66 09:58:22 -69.412426 0.000135 BFGS: 67 09:58:22 -69.412426 0.000028 BFGS: 68 09:58:22 -69.412426 0.000003 BFGS: 69 09:58:22 -69.412426 0.000000 BFGS: 70 09:58:22 -69.412426 0.000000 BFGS: 71 09:58:22 -69.412426 0.000000 Minimization converged after 71 steps. Maximum force component: 5.756081306040884e-10 eV/Angstrom Maximum stress component: 2.963601696800428e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.62279915 0.25 0.6164952 ] [0.87720085 0.75 0.1164952 ] [0.37720085 0.75 0.3835048 ] [0.12279915 0.25 0.8835048 ] [0.51254983 0.25 0.15253781] [0.98745017 0.75 0.65253781] [0.48745017 0.75 0.84746219] [0.01254983 0.25 0.34746219] [0.42793446 0.25 0.88024955] [0.07206554 0.75 0.38024955] [0.57206554 0.75 0.11975045] [0.92793446 0.25 0.61975045]] cellpar = Cell([[5.878735476508111, -1.2088442284101756e-35, 0.0], [5.4108230724630873e-36, 4.087272724418688, 0.0], [0.0, 0.0, 6.392319629630536]]) forces = [[-3.54298015e-11 2.01518104e-31 -9.19348016e-11] [ 3.54298015e-11 -2.01518104e-31 -9.19348016e-11] [ 3.54298015e-11 -2.01518104e-31 9.19348016e-11] [-3.54298015e-11 2.01518104e-31 9.19348016e-11] [ 1.62568755e-10 8.06072415e-31 4.73339577e-10] [-1.62568755e-10 3.34290091e-46 4.73339577e-10] [-1.62568755e-10 -8.06072415e-31 -4.73339577e-10] [ 1.62568755e-10 -8.06072415e-31 -4.73339577e-10] [-6.56518069e-12 -8.06072415e-31 -5.75608131e-10] [ 6.56518069e-12 -1.34999794e-47 -5.75608131e-10] [ 6.56518069e-12 8.06072415e-31 5.75608131e-10] [-6.56518069e-12 2.01518104e-31 5.75608131e-10]] stress = [ 2.96360170e-11 -3.69588441e-12 -4.13320657e-13 0.00000000e+00 0.00000000e+00 -4.15979113e-47] energy per atom = -5.784368803723903 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1