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 17:57:02 -143.285470 2.8031 BFGS: 1 17:57:02 -144.152167 2.4948 BFGS: 2 17:57:02 -144.886541 2.3187 BFGS: 3 17:57:02 -145.513383 2.0922 BFGS: 4 17:57:02 -146.041292 1.8300 BFGS: 5 17:57:02 -146.514879 2.1651 BFGS: 6 17:57:02 -146.947252 2.0876 BFGS: 7 17:57:02 -147.307206 1.7505 BFGS: 8 17:57:02 -147.589745 1.4424 BFGS: 9 17:57:02 -147.837547 1.3337 BFGS: 10 17:57:02 -148.067818 1.2690 BFGS: 11 17:57:02 -148.284752 1.2077 BFGS: 12 17:57:02 -148.491426 1.1464 BFGS: 13 17:57:02 -148.689256 1.0824 BFGS: 14 17:57:02 -148.878637 1.0148 BFGS: 15 17:57:03 -149.059538 0.9422 BFGS: 16 17:57:03 -149.231713 0.8832 BFGS: 17 17:57:03 -149.390988 0.8891 BFGS: 18 17:57:03 -149.507562 1.0007 BFGS: 19 17:57:03 -149.601682 1.0144 BFGS: 20 17:57:03 -149.684473 1.0095 BFGS: 21 17:57:03 -149.753403 0.9940 BFGS: 22 17:57:03 -149.810528 0.9684 BFGS: 23 17:57:03 -149.859020 0.9344 BFGS: 24 17:57:03 -149.901751 0.8930 BFGS: 25 17:57:03 -149.940960 0.8431 BFGS: 26 17:57:03 -149.979189 0.7892 BFGS: 27 17:57:03 -150.017500 0.7328 BFGS: 28 17:57:03 -150.056348 0.6749 BFGS: 29 17:57:03 -150.095961 0.6170 BFGS: 30 17:57:03 -150.136456 0.5592 BFGS: 31 17:57:03 -150.177658 0.4976 BFGS: 32 17:57:03 -150.219446 0.4619 BFGS: 33 17:57:03 -150.261815 0.4606 BFGS: 34 17:57:03 -150.303917 0.4860 BFGS: 35 17:57:03 -150.345609 0.4744 BFGS: 36 17:57:03 -150.387829 0.4466 BFGS: 37 17:57:03 -150.430283 0.4286 BFGS: 38 17:57:03 -150.473713 0.3886 BFGS: 39 17:57:03 -150.520287 0.3102 BFGS: 40 17:57:03 -150.549200 0.2755 BFGS: 41 17:57:03 -150.575817 0.2197 BFGS: 42 17:57:03 -150.587954 0.1783 BFGS: 43 17:57:03 -150.600407 0.1702 BFGS: 44 17:57:03 -150.608582 0.1515 BFGS: 45 17:57:03 -150.614269 0.1121 BFGS: 46 17:57:03 -150.616890 0.0996 BFGS: 47 17:57:03 -150.619036 0.0783 BFGS: 48 17:57:03 -150.621528 0.0747 BFGS: 49 17:57:03 -150.624037 0.0827 BFGS: 50 17:57:03 -150.625942 0.0651 BFGS: 51 17:57:03 -150.626996 0.0357 BFGS: 52 17:57:03 -150.627464 0.0316 BFGS: 53 17:57:03 -150.627653 0.0233 BFGS: 54 17:57:03 -150.627774 0.0271 BFGS: 55 17:57:03 -150.627903 0.0293 BFGS: 56 17:57:03 -150.628027 0.0275 BFGS: 57 17:57:03 -150.628110 0.0211 BFGS: 58 17:57:03 -150.628147 0.0146 BFGS: 59 17:57:03 -150.628167 0.0099 BFGS: 60 17:57:03 -150.628190 0.0110 BFGS: 61 17:57:03 -150.628216 0.0105 BFGS: 62 17:57:03 -150.628234 0.0060 BFGS: 63 17:57:03 -150.628241 0.0031 BFGS: 64 17:57:03 -150.628243 0.0024 BFGS: 65 17:57:03 -150.628246 0.0027 BFGS: 66 17:57:03 -150.628248 0.0023 BFGS: 67 17:57:03 -150.628250 0.0011 BFGS: 68 17:57:03 -150.628250 0.0003 BFGS: 69 17:57:03 -150.628250 0.0001 BFGS: 70 17:57:03 -150.628250 0.0002 BFGS: 71 17:57:03 -150.628250 0.0002 BFGS: 72 17:57:03 -150.628250 0.0002 BFGS: 73 17:57:03 -150.628250 0.0001 BFGS: 74 17:57:03 -150.628250 0.0001 BFGS: 75 17:57:03 -150.628250 0.0001 BFGS: 76 17:57:03 -150.628250 0.0001 BFGS: 77 17:57:03 -150.628250 0.0001 BFGS: 78 17:57:03 -150.628250 0.0000 BFGS: 79 17:57:03 -150.628250 0.0000 BFGS: 80 17:57:03 -150.628250 0.0000 BFGS: 81 17:57:03 -150.628250 0.0000 BFGS: 82 17:57:03 -150.628250 0.0000 BFGS: 83 17:57:03 -150.628250 0.0000 BFGS: 84 17:57:03 -150.628250 0.0000 BFGS: 85 17:57:03 -150.628250 0.0000 BFGS: 86 17:57:03 -150.628250 0.0000 Minimization converged after 86 steps. Maximum force component: 1.9482011611587913e-09 eV/Angstrom Maximum stress component: 1.5621894786110223e-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([[4.8650841394404045, -9.758626609007503e-36, 0.0], [2.3988833497629225e-35, 9.394256971011144, 0.0], [0.0, 0.0, 5.619836924337027]]) forces = [[ 1.20423548e-09 -8.18462104e-10 1.60379886e-10] [-1.20423548e-09 8.18462104e-10 1.60379886e-10] [-1.20423548e-09 -8.18462104e-10 -1.60379886e-10] [ 1.20423548e-09 8.18462104e-10 -1.60379886e-10] [-1.20423548e-09 8.18462104e-10 -1.60379886e-10] [ 1.20423548e-09 -8.18462104e-10 -1.60379886e-10] [ 1.20423548e-09 8.18462104e-10 1.60379886e-10] [-1.20423548e-09 -8.18462104e-10 1.60379886e-10] [ 1.94820116e-09 -1.16014463e-09 -7.08238527e-10] [-1.94820116e-09 1.16014463e-09 -7.08238527e-10] [-1.94820116e-09 -1.16014463e-09 7.08238527e-10] [ 1.94820116e-09 1.16014463e-09 7.08238527e-10] [-1.94820116e-09 1.16014463e-09 7.08238527e-10] [ 1.94820116e-09 -1.16014463e-09 7.08238527e-10] [ 1.94820116e-09 1.16014463e-09 -7.08238527e-10] [-1.94820116e-09 -1.16014463e-09 -7.08238527e-10] [-8.39595362e-10 1.30415177e-09 1.21090131e-09] [ 8.39595362e-10 -1.30415177e-09 1.21090131e-09] [ 8.39595362e-10 1.30415177e-09 -1.21090131e-09] [-8.39595362e-10 -1.30415177e-09 -1.21090131e-09] [ 8.39595362e-10 -1.30415177e-09 -1.21090131e-09] [-8.39595362e-10 1.30415177e-09 -1.21090131e-09] [-8.39595362e-10 -1.30415177e-09 1.21090131e-09] [ 8.39595362e-10 1.30415177e-09 1.21090131e-09]] stress = [1.56218948e-10 1.49745449e-10 7.62015507e-11 0.00000000e+00 0.00000000e+00 3.45205445e-32] energy per atom = -6.276177083250521 =============================================== ==== 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 17:57:04 -134.115418 3.2061 BFGS: 1 17:57:04 -135.381697 2.6075 BFGS: 2 17:57:04 -136.473007 2.0982 BFGS: 3 17:57:04 -137.400856 2.0345 BFGS: 4 17:57:04 -138.113172 1.9771 BFGS: 5 17:57:04 -138.632889 1.9002 BFGS: 6 17:57:04 -139.035939 1.8098 BFGS: 7 17:57:04 -139.353393 1.6758 BFGS: 8 17:57:05 -139.608042 1.5699 BFGS: 9 17:57:05 -139.823693 1.4780 BFGS: 10 17:57:05 -140.015535 1.4016 BFGS: 11 17:57:05 -140.196142 1.3425 BFGS: 12 17:57:05 -140.373172 1.2928 BFGS: 13 17:57:05 -140.549488 1.2530 BFGS: 14 17:57:05 -140.727989 1.2212 BFGS: 15 17:57:05 -140.909052 1.1893 BFGS: 16 17:57:05 -141.092421 1.1616 BFGS: 17 17:57:05 -141.278279 1.1394 BFGS: 18 17:57:05 -141.466841 1.1443 BFGS: 19 17:57:05 -141.656799 1.1873 BFGS: 20 17:57:05 -141.846802 1.2269 BFGS: 21 17:57:05 -142.035635 1.2629 BFGS: 22 17:57:05 -142.226108 1.3380 BFGS: 23 17:57:05 -142.433721 1.4225 BFGS: 24 17:57:05 -142.668478 1.4987 BFGS: 25 17:57:05 -142.934819 1.5550 BFGS: 26 17:57:05 -143.228947 1.5803 BFGS: 27 17:57:05 -143.542060 1.5895 BFGS: 28 17:57:05 -143.870412 1.5835 BFGS: 29 17:57:05 -144.211084 1.5973 BFGS: 30 17:57:05 -144.570536 1.6354 BFGS: 31 17:57:05 -144.952613 1.6551 BFGS: 32 17:57:05 -145.353104 1.7203 BFGS: 33 17:57:05 -145.771969 1.8086 BFGS: 34 17:57:05 -146.194085 1.8895 BFGS: 35 17:57:05 -146.600791 1.9597 BFGS: 36 17:57:05 -146.988355 2.0186 BFGS: 37 17:57:05 -147.357479 2.0659 BFGS: 38 17:57:05 -147.709462 2.0918 BFGS: 39 17:57:05 -148.051266 2.0989 BFGS: 40 17:57:05 -148.386348 2.0914 BFGS: 41 17:57:05 -148.716044 2.0670 BFGS: 42 17:57:05 -149.040220 2.0277 BFGS: 43 17:57:05 -149.357689 1.9765 BFGS: 44 17:57:05 -149.664371 1.9313 BFGS: 45 17:57:05 -149.962184 1.8757 BFGS: 46 17:57:05 -150.254091 1.8076 BFGS: 47 17:57:05 -150.542650 1.7494 BFGS: 48 17:57:05 -150.833762 1.7605 BFGS: 49 17:57:05 -151.122424 1.7908 BFGS: 50 17:57:05 -151.445360 1.8309 BFGS: 51 17:57:05 -151.805780 1.8681 BFGS: 52 17:57:05 -152.198809 1.8690 BFGS: 53 17:57:05 -152.629196 1.8125 BFGS: 54 17:57:05 -153.127430 1.7330 BFGS: 55 17:57:05 -153.721814 1.6416 BFGS: 56 17:57:05 -154.467262 1.6074 BFGS: 57 17:57:05 -155.461811 1.8274 BFGS: 58 17:57:05 -156.750908 2.1950 BFGS: 59 17:57:05 -158.110501 2.3130 BFGS: 60 17:57:05 -159.304556 2.1555 BFGS: 61 17:57:05 -160.273446 1.8375 BFGS: 62 17:57:05 -161.158255 1.4929 BFGS: 63 17:57:05 -161.936177 1.1870 BFGS: 64 17:57:05 -162.572707 0.9980 BFGS: 65 17:57:05 -163.046233 0.7814 BFGS: 66 17:57:05 -163.355325 0.6254 BFGS: 67 17:57:05 -163.515723 0.5366 BFGS: 68 17:57:05 -163.558141 0.5009 BFGS: 69 17:57:05 -163.578497 0.4411 BFGS: 70 17:57:05 -163.602157 0.3122 BFGS: 71 17:57:05 -163.610009 0.2484 BFGS: 72 17:57:05 -163.617381 0.1792 BFGS: 73 17:57:05 -163.623304 0.1193 BFGS: 74 17:57:05 -163.627126 0.0536 BFGS: 75 17:57:05 -163.628220 0.0272 BFGS: 76 17:57:05 -163.628435 0.0192 BFGS: 77 17:57:05 -163.628500 0.0136 BFGS: 78 17:57:05 -163.628535 0.0132 BFGS: 79 17:57:05 -163.628554 0.0127 BFGS: 80 17:57:05 -163.628571 0.0098 BFGS: 81 17:57:05 -163.628585 0.0054 BFGS: 82 17:57:05 -163.628590 0.0023 BFGS: 83 17:57:05 -163.628592 0.0015 BFGS: 84 17:57:05 -163.628592 0.0014 BFGS: 85 17:57:05 -163.628593 0.0012 BFGS: 86 17:57:05 -163.628593 0.0008 BFGS: 87 17:57:05 -163.628593 0.0005 BFGS: 88 17:57:05 -163.628593 0.0003 BFGS: 89 17:57:05 -163.628593 0.0002 BFGS: 90 17:57:05 -163.628593 0.0002 BFGS: 91 17:57:05 -163.628593 0.0001 BFGS: 92 17:57:05 -163.628593 0.0001 BFGS: 93 17:57:05 -163.628593 0.0001 BFGS: 94 17:57:05 -163.628593 0.0000 BFGS: 95 17:57:05 -163.628593 0.0000 BFGS: 96 17:57:05 -163.628593 0.0000 BFGS: 97 17:57:05 -163.628593 0.0000 BFGS: 98 17:57:05 -163.628593 0.0000 BFGS: 99 17:57:05 -163.628593 0.0000 BFGS: 100 17:57:05 -163.628593 0.0000 BFGS: 101 17:57:05 -163.628593 0.0000 BFGS: 102 17:57:05 -163.628593 0.0000 BFGS: 103 17:57:05 -163.628593 0.0000 BFGS: 104 17:57:05 -163.628593 0.0000 BFGS: 105 17:57:05 -163.628593 0.0000 BFGS: 106 17:57:06 -163.628593 0.0000 BFGS: 107 17:57:06 -163.628593 0.0000 Minimization converged after 107 steps. Maximum force component: 4.370385939158738e-09 eV/Angstrom Maximum stress component: 2.8911405039801713e-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 = [[3.02620202e-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] [3.02620190e-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 2.28607867e-11 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [6.91846580e-11 5.00000000e-01 2.50000000e-01] [5.00000000e-01 2.28607873e-11 2.50000000e-01] [6.91846580e-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 2.38056711e-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 2.38056728e-11]] cellpar = Cell([[4.3862762371745925, 1.4127032024378194e-37, 0.0], [-2.759505886337844e-35, 8.772552474306941, 0.0], [0.0, 0.0, 4.386276237077875]]) forces = [[-6.77284517e-10 3.83250192e-10 6.41509113e-10] [ 6.77284517e-10 -3.83250192e-10 6.41509113e-10] [ 6.77284517e-10 3.83250192e-10 -6.41509113e-10] [-6.77284517e-10 -3.83250192e-10 -6.41509113e-10] [ 6.77284517e-10 -3.83250192e-10 -6.41509113e-10] [-6.77284517e-10 3.83250192e-10 -6.41509113e-10] [-6.77284517e-10 -3.83250192e-10 6.41509113e-10] [ 6.77284517e-10 3.83250192e-10 6.41509113e-10] [-2.47797999e-09 3.20650381e-09 -4.37038594e-09] [ 2.47797999e-09 -3.20650381e-09 -4.37038594e-09] [ 2.47797999e-09 3.20650381e-09 4.37038594e-09] [-2.47797999e-09 -3.20650381e-09 4.37038594e-09] [ 2.47797999e-09 -3.20650381e-09 4.37038594e-09] [-2.47797999e-09 3.20650381e-09 4.37038594e-09] [-2.47797999e-09 -3.20650381e-09 -4.37038594e-09] [ 2.47797999e-09 3.20650381e-09 -4.37038594e-09] [-1.60319318e-09 4.02145636e-09 -3.98425303e-09] [ 1.60319318e-09 -4.02145636e-09 -3.98425303e-09] [ 1.60319318e-09 4.02145636e-09 3.98425303e-09] [-1.60319318e-09 -4.02145636e-09 3.98425303e-09] [ 1.60319318e-09 -4.02145636e-09 3.98425303e-09] [-1.60319318e-09 4.02145636e-09 3.98425303e-09] [-1.60319318e-09 -4.02145636e-09 -3.98425303e-09] [ 1.60319318e-09 4.02145636e-09 -3.98425303e-09]] stress = [ 2.89114050e-10 2.31390484e-10 2.47946289e-11 0.00000000e+00 0.00000000e+00 -2.00201901e-45] energy per atom = -6.81785805379599 =============================================== 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.