element(s): ['O', 'Ti'] AFLOW prototype label: A2B_oP24_61_2c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.2641', '1.7780817', '1.0531145', '0.18018898', '0.011807378', '0.14963044', '0.53489262', '0.23087599', '0.11289796', '0.86470933', '0.12913298', '0.10377478'] Parameter values for parameter set 1: ['4.8825', '1.9598566', '1.0316436', '0.13401724', '0.78894143', '0.37468927', '0.49687022', '0.97602177', '0.73751235', '0.25680283', '0.88464842', '0.040936245'] 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 = [[0.18018898 0.01180738 0.14963044] [0.53489262 0.23087599 0.11289796] [0.86470933 0.12913298 0.10377478]] spacegroup = 61 cell = [[5.2641, 0, 0], [0, 9.36, 0], [0, 0, 5.5437]] ========================================= Step Time Energy fmax BFGS: 0 16:01:44 -143.285470 2.803103 BFGS: 1 16:01:44 -144.152167 2.494839 BFGS: 2 16:01:44 -144.886541 2.318664 BFGS: 3 16:01:44 -145.513383 2.092154 BFGS: 4 16:01:44 -146.041292 1.829982 BFGS: 5 16:01:44 -146.514879 2.165145 BFGS: 6 16:01:44 -146.947252 2.087639 BFGS: 7 16:01:44 -147.307206 1.750484 BFGS: 8 16:01:44 -147.589745 1.442440 BFGS: 9 16:01:44 -147.837547 1.333726 BFGS: 10 16:01:44 -148.067818 1.269001 BFGS: 11 16:01:45 -148.284752 1.207743 BFGS: 12 16:01:45 -148.491426 1.146358 BFGS: 13 16:01:45 -148.689256 1.082444 BFGS: 14 16:01:45 -148.878637 1.014757 BFGS: 15 16:01:45 -149.059538 0.942194 BFGS: 16 16:01:45 -149.231713 0.883178 BFGS: 17 16:01:45 -149.390988 0.889094 BFGS: 18 16:01:45 -149.507562 1.000694 BFGS: 19 16:01:45 -149.601682 1.014360 BFGS: 20 16:01:45 -149.684473 1.009481 BFGS: 21 16:01:45 -149.753403 0.993975 BFGS: 22 16:01:45 -149.810528 0.968380 BFGS: 23 16:01:46 -149.859020 0.934436 BFGS: 24 16:01:46 -149.901751 0.892977 BFGS: 25 16:01:46 -149.940960 0.843082 BFGS: 26 16:01:46 -149.979189 0.789202 BFGS: 27 16:01:46 -150.017500 0.732805 BFGS: 28 16:01:46 -150.056348 0.674947 BFGS: 29 16:01:46 -150.095961 0.616989 BFGS: 30 16:01:46 -150.136456 0.559158 BFGS: 31 16:01:46 -150.177658 0.497616 BFGS: 32 16:01:47 -150.219446 0.461944 BFGS: 33 16:01:47 -150.261815 0.460597 BFGS: 34 16:01:47 -150.303917 0.485958 BFGS: 35 16:01:47 -150.345609 0.474356 BFGS: 36 16:01:47 -150.387829 0.446647 BFGS: 37 16:01:47 -150.430283 0.428626 BFGS: 38 16:01:47 -150.473713 0.388650 BFGS: 39 16:01:48 -150.520287 0.310162 BFGS: 40 16:01:48 -150.549200 0.275527 BFGS: 41 16:01:48 -150.575817 0.219737 BFGS: 42 16:01:48 -150.587954 0.178286 BFGS: 43 16:01:48 -150.600407 0.170217 BFGS: 44 16:01:48 -150.608582 0.151546 BFGS: 45 16:01:48 -150.614269 0.112102 BFGS: 46 16:01:49 -150.616890 0.099612 BFGS: 47 16:01:49 -150.619036 0.078336 BFGS: 48 16:01:49 -150.621528 0.074699 BFGS: 49 16:01:49 -150.624037 0.082680 BFGS: 50 16:01:49 -150.625942 0.065102 BFGS: 51 16:01:49 -150.626996 0.035745 BFGS: 52 16:01:49 -150.627464 0.031627 BFGS: 53 16:01:49 -150.627653 0.023322 BFGS: 54 16:01:49 -150.627774 0.027053 BFGS: 55 16:01:50 -150.627903 0.029336 BFGS: 56 16:01:50 -150.628027 0.027465 BFGS: 57 16:01:50 -150.628110 0.021136 BFGS: 58 16:01:50 -150.628147 0.014629 BFGS: 59 16:01:50 -150.628167 0.009935 BFGS: 60 16:01:50 -150.628190 0.011011 BFGS: 61 16:01:50 -150.628216 0.010548 BFGS: 62 16:01:50 -150.628234 0.005988 BFGS: 63 16:01:50 -150.628241 0.003052 BFGS: 64 16:01:50 -150.628243 0.002364 BFGS: 65 16:01:50 -150.628246 0.002737 BFGS: 66 16:01:50 -150.628248 0.002324 BFGS: 67 16:01:50 -150.628250 0.001057 BFGS: 68 16:01:50 -150.628250 0.000271 BFGS: 69 16:01:51 -150.628250 0.000148 BFGS: 70 16:01:51 -150.628250 0.000160 BFGS: 71 16:01:51 -150.628250 0.000168 BFGS: 72 16:01:51 -150.628250 0.000161 BFGS: 73 16:01:51 -150.628250 0.000145 BFGS: 74 16:01:51 -150.628250 0.000131 BFGS: 75 16:01:51 -150.628250 0.000108 BFGS: 76 16:01:51 -150.628250 0.000069 BFGS: 77 16:01:51 -150.628250 0.000057 BFGS: 78 16:01:51 -150.628250 0.000032 BFGS: 79 16:01:51 -150.628250 0.000023 BFGS: 80 16:01:52 -150.628250 0.000021 BFGS: 81 16:01:52 -150.628250 0.000016 BFGS: 82 16:01:52 -150.628250 0.000008 BFGS: 83 16:01:52 -150.628250 0.000003 BFGS: 84 16:01:52 -150.628250 0.000000 BFGS: 85 16:01:52 -150.628250 0.000000 BFGS: 86 16:01:52 -150.628250 0.000000 Minimization converged after 86 steps. Maximum force component: 1.9482050573477183e-09 eV/Angstrom Maximum stress component: 1.5621536916608172e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[1.87165167e-01 5.83771141e-04 1.04087448e-01] [3.12834833e-01 9.99416229e-01 6.04087448e-01] [8.12834833e-01 5.00583771e-01 3.95912552e-01] [6.87165167e-01 4.99416229e-01 8.95912552e-01] [8.12834833e-01 9.99416229e-01 8.95912552e-01] [6.87165167e-01 5.83771141e-04 3.95912552e-01] [1.87165167e-01 4.99416229e-01 6.04087448e-01] [3.12834833e-01 5.00583771e-01 1.04087448e-01] [5.79668566e-01 2.35104395e-01 1.30821011e-01] [9.20331434e-01 7.64895605e-01 6.30821011e-01] [4.20331434e-01 7.35104395e-01 3.69178989e-01] [7.96685662e-02 2.64895605e-01 8.69178989e-01] [4.20331434e-01 7.64895605e-01 8.69178989e-01] [7.96685662e-02 2.35104395e-01 3.69178989e-01] [5.79668566e-01 2.64895605e-01 6.30821011e-01] [9.20331434e-01 7.35104395e-01 1.30821011e-01] [9.23477369e-01 1.27967131e-01 1.23262392e-01] [5.76522631e-01 8.72032869e-01 6.23262392e-01] [7.65226310e-02 6.27967131e-01 3.76737608e-01] [4.23477369e-01 3.72032869e-01 8.76737608e-01] [7.65226310e-02 8.72032869e-01 8.76737608e-01] [4.23477369e-01 1.27967131e-01 3.76737608e-01] [9.23477369e-01 3.72032869e-01 6.23262392e-01] [5.76522631e-01 6.27967131e-01 1.23262392e-01]] cellpar = Cell([[4.865084139440402, -3.1855571067040036e-36, 0.0], [1.2735179727104031e-37, 9.394256971011144, 0.0], [0.0, 0.0, 5.619836924337027]]) forces = [[ 1.20421682e-09 -8.18446603e-10 1.60384805e-10] [-1.20421682e-09 8.18446603e-10 1.60384805e-10] [-1.20421682e-09 -8.18446603e-10 -1.60384805e-10] [ 1.20421682e-09 8.18446603e-10 -1.60384805e-10] [-1.20421682e-09 8.18446603e-10 -1.60384805e-10] [ 1.20421682e-09 -8.18446603e-10 -1.60384805e-10] [ 1.20421682e-09 8.18446603e-10 1.60384805e-10] [-1.20421682e-09 -8.18446603e-10 1.60384805e-10] [ 1.94820506e-09 -1.16013605e-09 -7.08242146e-10] [-1.94820506e-09 1.16013605e-09 -7.08242146e-10] [-1.94820506e-09 -1.16013605e-09 7.08242146e-10] [ 1.94820506e-09 1.16013605e-09 7.08242146e-10] [-1.94820506e-09 1.16013605e-09 7.08242146e-10] [ 1.94820506e-09 -1.16013605e-09 7.08242146e-10] [ 1.94820506e-09 1.16013605e-09 -7.08242146e-10] [-1.94820506e-09 -1.16013605e-09 -7.08242146e-10] [-8.39599298e-10 1.30412178e-09 1.21089479e-09] [ 8.39599298e-10 -1.30412178e-09 1.21089479e-09] [ 8.39599298e-10 1.30412178e-09 -1.21089479e-09] [-8.39599298e-10 -1.30412178e-09 -1.21089479e-09] [ 8.39599298e-10 -1.30412178e-09 -1.21089479e-09] [-8.39599298e-10 1.30412178e-09 -1.21089479e-09] [-8.39599298e-10 -1.30412178e-09 1.21089479e-09] [ 8.39599298e-10 1.30412178e-09 1.21089479e-09]] stress = [1.56215369e-10 1.49744007e-10 7.61995445e-11 0.00000000e+00 0.00000000e+00 5.47382213e-48] energy per atom = -6.27617708325052 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Ti'] representative atom coordinates = [[0.13401724 0.78894143 0.37468927] [0.49687022 0.97602177 0.73751235] [0.25680283 0.88464842 0.04093625]] spacegroup = 61 cell = [[4.8825, 0, 0], [0, 9.569, 0], [0, 0, 5.037]] ========================================= Step Time Energy fmax BFGS: 0 16:01:54 -134.115418 3.206082 BFGS: 1 16:01:54 -135.381697 2.607468 BFGS: 2 16:01:54 -136.473007 2.098225 BFGS: 3 16:01:54 -137.400856 2.034499 BFGS: 4 16:01:54 -138.113172 1.977140 BFGS: 5 16:01:55 -138.632889 1.900179 BFGS: 6 16:01:55 -139.035939 1.809820 BFGS: 7 16:01:55 -139.353393 1.675809 BFGS: 8 16:01:55 -139.608042 1.569917 BFGS: 9 16:01:55 -139.823693 1.477972 BFGS: 10 16:01:55 -140.015535 1.401644 BFGS: 11 16:01:55 -140.196142 1.342544 BFGS: 12 16:01:55 -140.373172 1.292751 BFGS: 13 16:01:55 -140.549488 1.253031 BFGS: 14 16:01:55 -140.727989 1.221189 BFGS: 15 16:01:55 -140.909052 1.189298 BFGS: 16 16:01:55 -141.092421 1.161627 BFGS: 17 16:01:55 -141.278279 1.139382 BFGS: 18 16:01:55 -141.466841 1.144297 BFGS: 19 16:01:55 -141.656799 1.187262 BFGS: 20 16:01:55 -141.846802 1.226901 BFGS: 21 16:01:55 -142.035635 1.262940 BFGS: 22 16:01:55 -142.226108 1.338005 BFGS: 23 16:01:55 -142.433721 1.422539 BFGS: 24 16:01:55 -142.668478 1.498666 BFGS: 25 16:01:55 -142.934819 1.555031 BFGS: 26 16:01:55 -143.228947 1.580298 BFGS: 27 16:01:55 -143.542060 1.589526 BFGS: 28 16:01:55 -143.870412 1.583474 BFGS: 29 16:01:55 -144.211084 1.597278 BFGS: 30 16:01:55 -144.570536 1.635435 BFGS: 31 16:01:55 -144.952613 1.655087 BFGS: 32 16:01:55 -145.353104 1.720291 BFGS: 33 16:01:55 -145.771969 1.808605 BFGS: 34 16:01:55 -146.194085 1.889475 BFGS: 35 16:01:55 -146.600791 1.959694 BFGS: 36 16:01:55 -146.988355 2.018646 BFGS: 37 16:01:55 -147.357479 2.065866 BFGS: 38 16:01:55 -147.709462 2.091771 BFGS: 39 16:01:55 -148.051266 2.098903 BFGS: 40 16:01:55 -148.386348 2.091420 BFGS: 41 16:01:55 -148.716044 2.067026 BFGS: 42 16:01:55 -149.040220 2.027698 BFGS: 43 16:01:55 -149.357689 1.976531 BFGS: 44 16:01:55 -149.664371 1.931343 BFGS: 45 16:01:55 -149.962184 1.875740 BFGS: 46 16:01:56 -150.254091 1.807619 BFGS: 47 16:01:56 -150.542650 1.749436 BFGS: 48 16:01:56 -150.833762 1.760494 BFGS: 49 16:01:56 -151.122424 1.790838 BFGS: 50 16:01:56 -151.445360 1.830940 BFGS: 51 16:01:56 -151.805780 1.868098 BFGS: 52 16:01:56 -152.198809 1.869006 BFGS: 53 16:01:56 -152.629196 1.812489 BFGS: 54 16:01:56 -153.127430 1.733048 BFGS: 55 16:01:56 -153.721814 1.641602 BFGS: 56 16:01:56 -154.467262 1.607408 BFGS: 57 16:01:56 -155.461811 1.827430 BFGS: 58 16:01:56 -156.750908 2.194962 BFGS: 59 16:01:56 -158.110501 2.313008 BFGS: 60 16:01:56 -159.304556 2.155523 BFGS: 61 16:01:56 -160.273446 1.837533 BFGS: 62 16:01:56 -161.158255 1.492854 BFGS: 63 16:01:56 -161.936177 1.186969 BFGS: 64 16:01:56 -162.572707 0.997980 BFGS: 65 16:01:56 -163.046233 0.781366 BFGS: 66 16:01:56 -163.355325 0.625380 BFGS: 67 16:01:56 -163.515723 0.536566 BFGS: 68 16:01:56 -163.558141 0.500872 BFGS: 69 16:01:56 -163.578497 0.441086 BFGS: 70 16:01:56 -163.602157 0.312158 BFGS: 71 16:01:56 -163.610009 0.248381 BFGS: 72 16:01:56 -163.617381 0.179212 BFGS: 73 16:01:56 -163.623304 0.119271 BFGS: 74 16:01:56 -163.627126 0.053616 BFGS: 75 16:01:56 -163.628220 0.027204 BFGS: 76 16:01:56 -163.628435 0.019215 BFGS: 77 16:01:56 -163.628500 0.013594 BFGS: 78 16:01:56 -163.628535 0.013209 BFGS: 79 16:01:56 -163.628554 0.012723 BFGS: 80 16:01:56 -163.628571 0.009799 BFGS: 81 16:01:56 -163.628585 0.005384 BFGS: 82 16:01:57 -163.628590 0.002303 BFGS: 83 16:01:57 -163.628592 0.001532 BFGS: 84 16:01:57 -163.628592 0.001413 BFGS: 85 16:01:57 -163.628593 0.001216 BFGS: 86 16:01:57 -163.628593 0.000846 BFGS: 87 16:01:57 -163.628593 0.000494 BFGS: 88 16:01:57 -163.628593 0.000308 BFGS: 89 16:01:57 -163.628593 0.000189 BFGS: 90 16:01:57 -163.628593 0.000167 BFGS: 91 16:01:57 -163.628593 0.000122 BFGS: 92 16:01:57 -163.628593 0.000085 BFGS: 93 16:01:57 -163.628593 0.000062 BFGS: 94 16:01:57 -163.628593 0.000036 BFGS: 95 16:01:57 -163.628593 0.000034 BFGS: 96 16:01:57 -163.628593 0.000022 BFGS: 97 16:01:57 -163.628593 0.000011 BFGS: 98 16:01:57 -163.628593 0.000008 BFGS: 99 16:01:57 -163.628593 0.000004 BFGS: 100 16:01:57 -163.628593 0.000002 BFGS: 101 16:01:57 -163.628593 0.000001 BFGS: 102 16:01:57 -163.628593 0.000000 BFGS: 103 16:01:57 -163.628593 0.000000 BFGS: 104 16:01:57 -163.628593 0.000000 BFGS: 105 16:01:57 -163.628593 0.000000 BFGS: 106 16:01:57 -163.628593 0.000000 BFGS: 107 16:01:57 -163.628593 0.000000 Minimization converged after 107 steps. Maximum force component: 4.370397953311432e-09 eV/Angstrom Maximum stress component: 2.891128436683763e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[3.02619922e-11 7.50000000e-01 2.50000000e-01] [5.00000000e-01 2.50000000e-01 7.50000000e-01] [1.00000000e+00 2.50000000e-01 2.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01] [1.00000000e+00 2.50000000e-01 7.50000000e-01] [5.00000000e-01 7.50000000e-01 2.50000000e-01] [3.02619909e-11 7.50000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.50000000e-01] [5.00000000e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 2.28610812e-11 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [6.91844360e-11 5.00000000e-01 2.50000000e-01] [5.00000000e-01 2.28610818e-11 2.50000000e-01] [6.91844360e-11 1.00000000e+00 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [1.00000000e+00 5.00000000e-01 7.50000000e-01] [2.50000000e-01 8.75000000e-01 2.38056980e-11] [2.50000000e-01 1.25000000e-01 5.00000000e-01] [7.50000000e-01 3.75000000e-01 5.00000000e-01] [7.50000000e-01 6.25000000e-01 1.00000000e+00] [7.50000000e-01 1.25000000e-01 1.00000000e+00] [7.50000000e-01 8.75000000e-01 5.00000000e-01] [2.50000000e-01 6.25000000e-01 5.00000000e-01] [2.50000000e-01 3.75000000e-01 2.38056998e-11]] cellpar = Cell([[4.3862762371745925, 1.702645694516218e-36, 0.0], [-5.086272601927336e-36, 8.772552474306941, 0.0], [0.0, 0.0, 4.386276237077874]]) forces = [[-6.77283630e-10 3.83261421e-10 6.41509161e-10] [ 6.77283630e-10 -3.83261421e-10 6.41509161e-10] [ 6.77283630e-10 3.83261421e-10 -6.41509161e-10] [-6.77283630e-10 -3.83261421e-10 -6.41509161e-10] [ 6.77283630e-10 -3.83261421e-10 -6.41509161e-10] [-6.77283630e-10 3.83261421e-10 -6.41509161e-10] [-6.77283630e-10 -3.83261421e-10 6.41509161e-10] [ 6.77283630e-10 3.83261421e-10 6.41509161e-10] [-2.47797969e-09 3.20651198e-09 -4.37039795e-09] [ 2.47797969e-09 -3.20651198e-09 -4.37039795e-09] [ 2.47797969e-09 3.20651198e-09 4.37039795e-09] [-2.47797969e-09 -3.20651198e-09 4.37039795e-09] [ 2.47797969e-09 -3.20651198e-09 4.37039795e-09] [-2.47797969e-09 3.20651198e-09 4.37039795e-09] [-2.47797969e-09 -3.20651198e-09 -4.37039795e-09] [ 2.47797969e-09 3.20651198e-09 -4.37039795e-09] [-1.60319232e-09 4.02144633e-09 -3.98423086e-09] [ 1.60319232e-09 -4.02144633e-09 -3.98423086e-09] [ 1.60319232e-09 4.02144633e-09 3.98423086e-09] [-1.60319232e-09 -4.02144633e-09 3.98423086e-09] [ 1.60319232e-09 -4.02144633e-09 3.98423086e-09] [-1.60319232e-09 4.02144633e-09 3.98423086e-09] [-1.60319232e-09 -4.02144633e-09 -3.98423086e-09] [ 1.60319232e-09 4.02144633e-09 -3.98423086e-09]] stress = [ 2.89112844e-10 2.31388960e-10 2.47904025e-11 0.00000000e+00 0.00000000e+00 -2.56264526e-33] energy per atom = -6.817858053795994 =============================================== 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. Prototype label changed during relaxation: test template prototype is A2B_oP24_61_2c_c, while relaxed is A2B_cF12_225_c_a. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.