element(s): ['Pt', 'Ti'] AFLOW prototype label: A5B3_oI32_72_afj_bj Parameter names: ['a', 'b/a', 'c/a', 'x3', 'x4', 'y4', 'x5', 'y5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.0446', '0.4956902', '0.76012712', '0.25839945', '0.60138062', '0.20866449', '0.64647289', '0.70388394'] model name: MEAM_LAMMPS_KimSeolJi_2017_PtTi__MO_280985530673_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Pt', 'Pt', 'Pt', 'Ti', 'Ti'] representative atom coordinates = [[0. 0. 0.25 ] [0.25839945 0. 0.25 ] [0.60138062 0.20866449 0. ] [0.5 0. 0.25 ] [0.64647289 0.70388394 0. ]] spacegroup = 72 cell = [[11.0446, 0, 0], [0, 5.4747, 0], [0, 0, 8.3953]] ========================================= Step Time Energy fmax BFGS: 0 16:53:04 -196.734709 1.2141 BFGS: 1 16:53:04 -196.997078 1.0746 BFGS: 2 16:53:05 -197.659980 0.7912 BFGS: 3 16:53:05 -198.180969 0.7662 BFGS: 4 16:53:05 -198.568182 0.7064 BFGS: 5 16:53:05 -198.829578 0.6367 BFGS: 6 16:53:05 -198.972414 0.7452 BFGS: 7 16:53:05 -199.040115 0.7932 BFGS: 8 16:53:05 -199.097220 0.8072 BFGS: 9 16:53:05 -199.150211 0.7919 BFGS: 10 16:53:05 -199.190141 0.7582 BFGS: 11 16:53:05 -199.226809 0.7202 BFGS: 12 16:53:05 -199.262888 0.6825 BFGS: 13 16:53:05 -199.298075 0.6456 BFGS: 14 16:53:06 -199.331659 0.6089 BFGS: 15 16:53:06 -199.363118 0.5720 BFGS: 16 16:53:06 -199.392242 0.5346 BFGS: 17 16:53:06 -199.419101 0.4965 BFGS: 18 16:53:06 -199.443950 0.4578 BFGS: 19 16:53:06 -199.467126 0.4187 BFGS: 20 16:53:06 -199.488968 0.3794 BFGS: 21 16:53:06 -199.509773 0.3402 BFGS: 22 16:53:06 -199.529782 0.3286 BFGS: 23 16:53:06 -199.549174 0.3366 BFGS: 24 16:53:06 -199.568073 0.3434 BFGS: 25 16:53:06 -199.586560 0.3486 BFGS: 26 16:53:06 -199.604679 0.3525 BFGS: 27 16:53:06 -199.622450 0.3548 BFGS: 28 16:53:06 -199.639875 0.3555 BFGS: 29 16:53:06 -199.656945 0.3546 BFGS: 30 16:53:06 -199.673642 0.3539 BFGS: 31 16:53:06 -199.689948 0.3564 BFGS: 32 16:53:06 -199.705841 0.3570 BFGS: 33 16:53:06 -199.721298 0.3556 BFGS: 34 16:53:06 -199.736299 0.3520 BFGS: 35 16:53:06 -199.750821 0.3460 BFGS: 36 16:53:06 -199.764841 0.3372 BFGS: 37 16:53:06 -199.778342 0.3253 BFGS: 38 16:53:06 -199.791316 0.3093 BFGS: 39 16:53:06 -199.803787 0.2880 BFGS: 40 16:53:06 -199.815867 0.2585 BFGS: 41 16:53:06 -199.826981 0.2178 BFGS: 42 16:53:06 -199.836183 0.1743 BFGS: 43 16:53:06 -199.844651 0.1344 BFGS: 44 16:53:06 -199.850954 0.1066 BFGS: 45 16:53:06 -199.854190 0.0963 BFGS: 46 16:53:06 -199.857107 0.0866 BFGS: 47 16:53:06 -199.860059 0.0693 BFGS: 48 16:53:06 -199.862083 0.0469 BFGS: 49 16:53:06 -199.862767 0.0324 BFGS: 50 16:53:06 -199.862908 0.0307 BFGS: 51 16:53:06 -199.862977 0.0319 BFGS: 52 16:53:06 -199.863069 0.0322 BFGS: 53 16:53:06 -199.863163 0.0310 BFGS: 54 16:53:06 -199.863286 0.0281 BFGS: 55 16:53:06 -199.863474 0.0228 BFGS: 56 16:53:06 -199.863767 0.0188 BFGS: 57 16:53:06 -199.864076 0.0117 BFGS: 58 16:53:06 -199.864236 0.0054 BFGS: 59 16:53:06 -199.864266 0.0015 BFGS: 60 16:53:06 -199.864268 0.0003 BFGS: 61 16:53:06 -199.864268 0.0001 BFGS: 62 16:53:06 -199.864268 0.0000 BFGS: 63 16:53:06 -199.864268 0.0000 BFGS: 64 16:53:06 -199.864268 0.0000 BFGS: 65 16:53:06 -199.864268 0.0000 BFGS: 66 16:53:06 -199.864268 0.0000 BFGS: 67 16:53:06 -199.864268 0.0000 BFGS: 68 16:53:06 -199.864268 0.0000 BFGS: 69 16:53:06 -199.864268 0.0000 Minimization converged after 69 steps. Maximum force component: 1.2840357977458947e-09 eV/Angstrom Maximum stress component: 1.3645587404344546e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [0.00000000e+00 0.00000000e+00 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [2.50240937e-01 0.00000000e+00 2.50000000e-01] [7.49759063e-01 0.00000000e+00 2.50000000e-01] [2.49759063e-01 5.00000000e-01 7.50000000e-01] [7.50240937e-01 5.00000000e-01 7.50000000e-01] [7.49759063e-01 0.00000000e+00 7.50000000e-01] [2.50240937e-01 1.56565286e-35 7.50000000e-01] [7.50240937e-01 5.00000000e-01 2.50000000e-01] [2.49759063e-01 5.00000000e-01 2.50000000e-01] [6.24393786e-01 2.48914039e-01 3.70713693e-36] [3.75606214e-01 7.51085961e-01 0.00000000e+00] [8.75606214e-01 7.48914039e-01 0.00000000e+00] [1.24393786e-01 2.51085961e-01 2.42298741e-36] [1.24393786e-01 7.48914039e-01 5.00000000e-01] [8.75606214e-01 2.51085961e-01 5.00000000e-01] [3.75606214e-01 2.48914039e-01 5.00000000e-01] [6.24393786e-01 7.51085961e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 3.18588816e-37 7.50000000e-01] [7.30275865e-37 5.00000000e-01 2.50000000e-01] [6.27593228e-01 7.45697830e-01 0.00000000e+00] [3.72406772e-01 2.54302170e-01 3.46402344e-36] [8.72406772e-01 2.45697830e-01 6.90696179e-37] [1.27593228e-01 7.54302170e-01 0.00000000e+00] [1.27593228e-01 2.45697830e-01 5.00000000e-01] [8.72406772e-01 7.54302170e-01 5.00000000e-01] [3.72406772e-01 7.45697830e-01 5.00000000e-01] [6.27593228e-01 2.54302170e-01 5.00000000e-01]] cellpar = Cell([[11.192763306397696, -3.0563216195234996e-36, 0.0], [1.9372135011108867e-36, 5.596922470684734, 0.0], [0.0, 0.0, 7.939547868032993]]) forces = [[ 0.00000000e+00 0.00000000e+00 -7.33968623e-31] [ 0.00000000e+00 0.00000000e+00 -3.91449932e-31] [ 0.00000000e+00 0.00000000e+00 1.17434980e-30] [ 0.00000000e+00 0.00000000e+00 -5.87174899e-31] [ 1.28403580e-09 -3.50621760e-46 -7.82899865e-31] [-1.28403580e-09 3.50621760e-46 4.89312415e-31] [-1.28403580e-09 3.44936979e-32 5.87174899e-31] [ 1.28403580e-09 -3.50621760e-46 -1.17434980e-30] [-1.28403580e-09 3.50621760e-46 3.91449932e-31] [ 1.28403580e-09 -3.50621760e-46 -1.56579973e-30] [ 1.28403580e-09 -6.89873957e-32 -4.89312415e-31] [-1.28403580e-09 3.50621760e-46 2.93587449e-31] [-1.44679221e-10 -6.85264997e-10 0.00000000e+00] [ 1.44679221e-10 6.85264997e-10 0.00000000e+00] [ 1.44679221e-10 -6.85264997e-10 0.00000000e+00] [-1.44679221e-10 6.85264997e-10 0.00000000e+00] [-1.44679221e-10 -6.85264997e-10 0.00000000e+00] [ 1.44679221e-10 6.85264997e-10 0.00000000e+00] [ 1.44679221e-10 -6.85264997e-10 0.00000000e+00] [-1.44679221e-10 6.85264997e-10 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.28932935e-10 7.39515327e-10 0.00000000e+00] [ 2.28932935e-10 -7.39515327e-10 0.00000000e+00] [ 2.28932935e-10 7.39515327e-10 0.00000000e+00] [-2.28932935e-10 -7.39515327e-10 0.00000000e+00] [-2.28932935e-10 7.39515327e-10 0.00000000e+00] [ 2.28932935e-10 -7.39515327e-10 0.00000000e+00] [ 2.28932935e-10 7.39515327e-10 0.00000000e+00] [-2.28932935e-10 -7.39515327e-10 0.00000000e+00]] stress = [-1.33951163e-10 1.36455874e-10 1.97653404e-11 0.00000000e+00 0.00000000e+00 -7.87034627e-34] energy per atom = -6.245758380859071 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0