element(s): ['Cu', 'N'] AFLOW prototype label: A3B_tP32_123_ilmnr_abcdef Parameter names: ['a', 'c/a', 'z7', 'x8', 'x9', 'x10', 'x11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4161', '0.99515918', '0.74577488', '0.24505354', '0.24786113', '0.25355367', '0.32748066', '0.32962335'] model name: MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'N', 'N', 'N', 'N', 'N', 'N'] representative atom coordinates = [[0. 0.5 0.74577488] [0.24505354 0. 0. ] [0.24786113 0. 0.5 ] [0.25355367 0.5 0. ] [0.32748066 0.32748066 0.32962335] [0. 0. 0. ] [0. 0. 0.5 ] [0.5 0.5 0. ] [0.5 0.5 0.5 ] [0. 0.5 0.5 ] [0. 0.5 0. ]] spacegroup = 123 cell = [[7.4161, 0, 0], [0, 7.4161, 0], [0, 0, 7.3802]] ========================================= Step Time Energy fmax BFGS: 0 16:35:02 -86.765989 9.554081 BFGS: 1 16:35:02 -88.556313 5.917479 BFGS: 2 16:35:02 -89.507699 5.656572 BFGS: 3 16:35:02 -90.360654 5.405758 BFGS: 4 16:35:02 -91.161309 5.169962 BFGS: 5 16:35:02 -91.934487 4.940374 BFGS: 6 16:35:02 -92.680397 4.718686 BFGS: 7 16:35:02 -93.400150 4.506008 BFGS: 8 16:35:03 -94.093427 4.298602 BFGS: 9 16:35:03 -94.757968 4.100600 BFGS: 10 16:35:03 -95.391564 3.908366 BFGS: 11 16:35:03 -95.992941 3.722916 BFGS: 12 16:35:04 -96.561387 3.542946 BFGS: 13 16:35:04 -97.096918 3.367520 BFGS: 14 16:35:04 -97.600367 3.196546 BFGS: 15 16:35:05 -98.073005 3.028036 BFGS: 16 16:35:05 -98.516606 2.863804 BFGS: 17 16:35:06 -98.932726 2.700065 BFGS: 18 16:35:06 -99.323283 2.541314 BFGS: 19 16:35:06 -99.689405 2.382381 BFGS: 20 16:35:07 -100.032400 2.227733 BFGS: 21 16:35:07 -100.353133 2.074203 BFGS: 22 16:35:07 -100.652549 1.923905 BFGS: 23 16:35:07 -100.931303 1.807429 BFGS: 24 16:35:07 -101.189998 1.696764 BFGS: 25 16:35:07 -101.429123 1.587084 BFGS: 26 16:35:07 -101.648080 1.479015 BFGS: 27 16:35:08 -101.846260 1.373370 BFGS: 28 16:35:08 -102.024614 1.270180 BFGS: 29 16:35:08 -102.184050 1.169488 BFGS: 30 16:35:08 -102.325438 1.071287 BFGS: 31 16:35:08 -102.449625 0.975592 BFGS: 32 16:35:08 -102.557434 0.882370 BFGS: 33 16:35:08 -102.649674 0.791618 BFGS: 34 16:35:08 -102.727145 0.703295 BFGS: 35 16:35:08 -102.790650 0.617385 BFGS: 36 16:35:09 -102.841005 0.533853 BFGS: 37 16:35:09 -102.879062 0.452676 BFGS: 38 16:35:09 -102.905747 0.373837 BFGS: 39 16:35:09 -102.922145 0.297341 BFGS: 40 16:35:10 -102.929766 0.223254 BFGS: 41 16:35:10 -102.931674 0.189657 BFGS: 42 16:35:11 -102.934353 0.153612 BFGS: 43 16:35:11 -102.940378 0.157397 BFGS: 44 16:35:11 -102.947579 0.130347 BFGS: 45 16:35:12 -102.954461 0.055838 BFGS: 46 16:35:12 -102.955978 0.024692 BFGS: 47 16:35:12 -102.956259 0.013315 BFGS: 48 16:35:13 -102.956274 0.008544 BFGS: 49 16:35:13 -102.956277 0.005213 BFGS: 50 16:35:13 -102.956280 0.001123 BFGS: 51 16:35:14 -102.956280 0.000760 BFGS: 52 16:35:14 -102.956280 0.000607 BFGS: 53 16:35:14 -102.956281 0.000414 BFGS: 54 16:35:15 -102.956281 0.000180 BFGS: 55 16:35:15 -102.956281 0.000071 BFGS: 56 16:35:15 -102.956281 0.000034 BFGS: 57 16:35:15 -102.956281 0.000012 BFGS: 58 16:35:15 -102.956281 0.000005 BFGS: 59 16:35:15 -102.956281 0.000001 BFGS: 60 16:35:15 -102.956281 0.000000 BFGS: 61 16:35:15 -102.956281 0.000000 BFGS: 62 16:35:15 -102.956281 0.000000 BFGS: 63 16:35:15 -102.956281 0.000000 BFGS: 64 16:35:15 -102.956281 0.000000 Minimization converged after 64 steps. Maximum force component: 3.923481950347276e-09 eV/Angstrom Maximum stress component: 6.42721454659992e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.00000000e+00 5.00000000e-01 7.48561595e-01] [5.00000000e-01 1.00000000e+00 7.48561595e-01] [0.00000000e+00 5.00000000e-01 2.51438405e-01] [5.00000000e-01 1.00000000e+00 2.51438405e-01] [2.50056035e-01 1.00000000e+00 0.00000000e+00] [7.49943965e-01 1.00000000e+00 1.00192526e-36] [0.00000000e+00 2.50056035e-01 0.00000000e+00] [0.00000000e+00 7.49943965e-01 7.86092159e-34] [2.51164143e-01 1.00000000e+00 5.00000000e-01] [7.48835857e-01 1.00000000e+00 5.00000000e-01] [0.00000000e+00 2.51164143e-01 5.00000000e-01] [5.48993422e-35 7.48835857e-01 5.00000000e-01] [2.51529172e-01 5.00000000e-01 0.00000000e+00] [7.48470828e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.51529172e-01 0.00000000e+00] [5.00000000e-01 7.48470828e-01 1.17913824e-33] [3.49252829e-01 3.49252829e-01 3.48227123e-01] [6.50747171e-01 6.50747171e-01 3.48227123e-01] [6.50747171e-01 3.49252829e-01 3.48227123e-01] [3.49252829e-01 6.50747171e-01 3.48227123e-01] [6.50747171e-01 3.49252829e-01 6.51772877e-01] [3.49252829e-01 6.50747171e-01 6.51772877e-01] [3.49252829e-01 3.49252829e-01 6.51772877e-01] [6.50747171e-01 6.50747171e-01 6.51772877e-01] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [4.36338450e-49 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.19402503e-50 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.00000000e+00 0.00000000e+00]] cellpar = Cell([[7.84098113583257, 1.5217716623104775e-36, 9.196902892726586e-32], [3.0514875778884006e-36, 7.84098113583257, 2.36000167449613e-17], [6.597541152694571e-33, 2.3170269441404342e-17, 7.840016916989975]]) forces = [[-2.41618886e-32 -1.00609140e-26 -3.40426493e-09] [-2.86476142e-42 -1.00609261e-26 -3.40426493e-09] [ 2.41618886e-32 1.00609140e-26 3.40426493e-09] [ 2.86476142e-42 1.00609261e-26 3.40426493e-09] [ 1.75041898e-09 5.43642493e-32 2.05311469e-41] [-1.75041898e-09 -3.39719987e-46 -2.05311467e-41] [ 6.81213447e-46 1.75041898e-09 5.26846279e-27] [-6.81213447e-46 -1.75041898e-09 -5.26846279e-27] [ 3.92348195e-09 2.41618886e-32 -1.20794586e-32] [-3.92348195e-09 -7.61359298e-46 3.62383760e-32] [-2.41618886e-32 3.92348195e-09 1.18090361e-26] [ 4.83237772e-32 -3.92348195e-09 -1.18090602e-26] [-6.87378418e-10 -1.51011804e-33 -8.06245093e-42] [ 6.87378418e-10 1.20809443e-32 1.50993234e-33] [ 2.41618886e-32 -6.87378418e-10 -2.06888584e-27] [-1.20809443e-32 6.87378418e-10 2.06889188e-27] [ 5.24825058e-10 5.24825058e-10 4.33691364e-10] [-5.24825058e-10 -5.24825058e-10 4.33691364e-10] [-5.24825058e-10 5.24825058e-10 4.33691364e-10] [ 5.24825058e-10 -5.24825058e-10 4.33691364e-10] [-5.24825058e-10 5.24825058e-10 -4.33691364e-10] [ 5.24825058e-10 -5.24825058e-10 -4.33691364e-10] [ 5.24825058e-10 5.24825058e-10 -4.33691364e-10] [-5.24825058e-10 -5.24825058e-10 -4.33691364e-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 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]] stress = [-1.34635422e-11 -1.34635422e-11 6.42721455e-11 5.35366353e-27 -4.01017243e-34 -3.04567653e-50] energy per atom = -3.2173837666219907 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0