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 16:38:16 -196.734709 1.214106 BFGS: 1 16:38:16 -196.997078 1.074563 BFGS: 2 16:38:16 -197.659980 0.791208 BFGS: 3 16:38:16 -198.180969 0.766223 BFGS: 4 16:38:16 -198.568182 0.706373 BFGS: 5 16:38:16 -198.829578 0.636741 BFGS: 6 16:38:17 -198.972414 0.745201 BFGS: 7 16:38:17 -199.040115 0.793215 BFGS: 8 16:38:17 -199.097220 0.807231 BFGS: 9 16:38:17 -199.150211 0.791885 BFGS: 10 16:38:17 -199.190141 0.758225 BFGS: 11 16:38:17 -199.226809 0.720156 BFGS: 12 16:38:17 -199.262888 0.682473 BFGS: 13 16:38:17 -199.298075 0.645572 BFGS: 14 16:38:17 -199.331659 0.608930 BFGS: 15 16:38:17 -199.363118 0.572028 BFGS: 16 16:38:17 -199.392242 0.534565 BFGS: 17 16:38:17 -199.419101 0.496459 BFGS: 18 16:38:17 -199.443950 0.457784 BFGS: 19 16:38:17 -199.467126 0.418708 BFGS: 20 16:38:17 -199.488968 0.379444 BFGS: 21 16:38:17 -199.509773 0.340218 BFGS: 22 16:38:18 -199.529782 0.328588 BFGS: 23 16:38:18 -199.549174 0.336650 BFGS: 24 16:38:18 -199.568073 0.343351 BFGS: 25 16:38:18 -199.586560 0.348641 BFGS: 26 16:38:18 -199.604679 0.352467 BFGS: 27 16:38:18 -199.622450 0.354773 BFGS: 28 16:38:19 -199.639875 0.355503 BFGS: 29 16:38:20 -199.656945 0.354593 BFGS: 30 16:38:20 -199.673642 0.353857 BFGS: 31 16:38:20 -199.689948 0.356400 BFGS: 32 16:38:21 -199.705841 0.357024 BFGS: 33 16:38:21 -199.721298 0.355612 BFGS: 34 16:38:21 -199.736299 0.352008 BFGS: 35 16:38:22 -199.750821 0.345988 BFGS: 36 16:38:22 -199.764841 0.337234 BFGS: 37 16:38:23 -199.778342 0.325266 BFGS: 38 16:38:23 -199.791316 0.309314 BFGS: 39 16:38:23 -199.803787 0.288014 BFGS: 40 16:38:23 -199.815867 0.258474 BFGS: 41 16:38:23 -199.826981 0.217847 BFGS: 42 16:38:23 -199.836183 0.174330 BFGS: 43 16:38:23 -199.844651 0.134400 BFGS: 44 16:38:24 -199.850954 0.106550 BFGS: 45 16:38:24 -199.854190 0.096292 BFGS: 46 16:38:24 -199.857107 0.086574 BFGS: 47 16:38:25 -199.860059 0.069288 BFGS: 48 16:38:25 -199.862083 0.046926 BFGS: 49 16:38:25 -199.862767 0.032449 BFGS: 50 16:38:25 -199.862908 0.030722 BFGS: 51 16:38:25 -199.862977 0.031923 BFGS: 52 16:38:25 -199.863069 0.032154 BFGS: 53 16:38:26 -199.863163 0.030971 BFGS: 54 16:38:26 -199.863286 0.028125 BFGS: 55 16:38:26 -199.863474 0.022815 BFGS: 56 16:38:26 -199.863767 0.018767 BFGS: 57 16:38:26 -199.864076 0.011681 BFGS: 58 16:38:26 -199.864236 0.005443 BFGS: 59 16:38:26 -199.864266 0.001527 BFGS: 60 16:38:26 -199.864268 0.000280 BFGS: 61 16:38:26 -199.864268 0.000097 BFGS: 62 16:38:26 -199.864268 0.000042 BFGS: 63 16:38:26 -199.864268 0.000019 BFGS: 64 16:38:26 -199.864268 0.000011 BFGS: 65 16:38:27 -199.864268 0.000004 BFGS: 66 16:38:27 -199.864268 0.000001 BFGS: 67 16:38:27 -199.864268 0.000000 BFGS: 68 16:38:27 -199.864268 0.000000 BFGS: 69 16:38:27 -199.864268 0.000000 Minimization converged after 69 steps. Maximum force component: 1.284036595257908e-09 eV/Angstrom Maximum stress component: 1.3645586868623026e-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] [4.18467042e-36 2.92482970e-36 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [2.50240937e-01 5.08842189e-36 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 3.41238893e-36 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 0.00000000e+00] [3.75606214e-01 7.51085961e-01 2.49039494e-36] [8.75606214e-01 7.48914039e-01 8.51726874e-37] [1.24393786e-01 2.51085961e-01 0.00000000e+00] [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 7.68787942e-37 2.50000000e-01] [7.93228762e-38 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [6.27593228e-01 7.45697830e-01 0.00000000e+00] [3.72406772e-01 2.54302170e-01 0.00000000e+00] [8.72406772e-01 2.45697830e-01 0.00000000e+00] [1.27593228e-01 7.54302170e-01 8.34786454e-38] [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, 1.8479019321548417e-36, 0.0], [2.5428350004778196e-36, 5.596922470684734, 0.0], [0.0, 0.0, 7.939547868032993]]) forces = [[ 0.00000000e+00 0.00000000e+00 -4.89312415e-32] [ 0.00000000e+00 0.00000000e+00 -4.89312415e-32] [ 0.00000000e+00 0.00000000e+00 9.78624831e-32] [ 0.00000000e+00 0.00000000e+00 4.89312415e-32] [ 1.28403660e-09 -5.17405468e-32 2.44656208e-31] [-1.28403660e-09 3.44936979e-32 3.30285880e-31] [-1.28403660e-09 -2.11991770e-46 2.93587449e-31] [ 1.28403660e-09 -3.44936979e-32 2.44656208e-31] [-1.28403660e-09 -2.11991770e-46 3.02762057e-31] [ 1.28403660e-09 1.72468489e-32 -2.23248790e-31] [ 1.28403660e-09 3.44936979e-32 -2.07193226e-31] [-1.28403660e-09 4.31171223e-33 2.93587449e-31] [-1.44675780e-10 -6.85265540e-10 0.00000000e+00] [ 1.44675780e-10 6.85265540e-10 0.00000000e+00] [ 1.44675780e-10 -6.85265540e-10 0.00000000e+00] [-1.44675780e-10 6.85265540e-10 0.00000000e+00] [-1.44675780e-10 -6.85265540e-10 0.00000000e+00] [ 1.44675780e-10 6.85265540e-10 0.00000000e+00] [ 1.44675780e-10 -6.85265540e-10 0.00000000e+00] [-1.44675780e-10 6.85265540e-10 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -3.91449932e-31] [-3.06082629e-70 -6.73705036e-34 -1.95724966e-31] [ 0.00000000e+00 0.00000000e+00 4.89312415e-32] [ 0.00000000e+00 0.00000000e+00 1.95724966e-31] [-2.28924295e-10 7.39517115e-10 0.00000000e+00] [ 2.28924295e-10 -7.39517115e-10 0.00000000e+00] [ 2.28924295e-10 7.39517115e-10 0.00000000e+00] [-2.28924295e-10 -7.39517115e-10 0.00000000e+00] [-2.28924295e-10 7.39517115e-10 0.00000000e+00] [ 2.28924295e-10 -7.39517115e-10 0.00000000e+00] [ 2.28924295e-10 7.39517115e-10 0.00000000e+00] [-2.28924295e-10 -7.39517115e-10 0.00000000e+00]] stress = [-1.33951115e-10 1.36455869e-10 1.97653390e-11 0.00000000e+00 0.00000000e+00 -7.87034627e-34] energy per atom = -6.24575838085907 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0