element(s): ['N'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2753', '1.6578954', '0.32853587'] model name: MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['N'] representative atom coordinates = [[0.33333333 0.66666667 0.32853587]] spacegroup = 194 cell = [[4.2753, 0, 0], [-2.13765, 3.7025184087996, 0], [0, 0, 7.088]] ========================================= Step Time Energy fmax BFGS: 0 15:36:27 -18.003926 4.457469 BFGS: 1 15:36:27 -15.144802 39.855254 BFGS: 2 15:36:27 -18.126018 1.894251 BFGS: 3 15:36:27 -18.191322 1.244482 BFGS: 4 15:36:28 -18.303416 1.713224 BFGS: 5 15:36:28 -18.400864 1.994061 BFGS: 6 15:36:28 -18.488962 2.154570 BFGS: 7 15:36:28 -18.570073 2.231529 BFGS: 8 15:36:28 -18.645420 2.247717 BFGS: 9 15:36:28 -18.715693 2.417575 BFGS: 10 15:36:28 -18.781306 2.527508 BFGS: 11 15:36:28 -18.842524 2.571621 BFGS: 12 15:36:28 -18.899528 2.568466 BFGS: 13 15:36:28 -18.944455 2.794405 BFGS: 14 15:36:28 -18.990481 2.135622 BFGS: 15 15:36:28 -19.031126 1.375584 BFGS: 16 15:36:28 -19.065934 0.787988 BFGS: 17 15:36:28 -19.096716 0.503309 BFGS: 18 15:36:28 -19.124862 0.480192 BFGS: 19 15:36:28 -19.151110 0.452020 BFGS: 20 15:36:28 -19.175814 0.421004 BFGS: 21 15:36:28 -19.199157 0.388721 BFGS: 22 15:36:28 -19.221265 0.426486 BFGS: 23 15:36:28 -19.242242 0.586334 BFGS: 24 15:36:28 -19.262175 0.750129 BFGS: 25 15:36:28 -19.285289 0.896612 BFGS: 26 15:36:28 -19.362293 1.050108 BFGS: 27 15:36:29 -19.394601 0.258216 BFGS: 28 15:36:29 -19.397496 0.165735 BFGS: 29 15:36:29 -19.409382 0.568774 BFGS: 30 15:36:29 -19.419179 1.066868 BFGS: 31 15:36:29 -19.427741 1.439981 BFGS: 32 15:36:29 -19.435607 1.697798 BFGS: 33 15:36:29 -19.443104 1.847918 BFGS: 34 15:36:29 -19.450394 1.898492 BFGS: 35 15:36:29 -19.460992 1.685543 BFGS: 36 15:36:29 -19.510846 1.082555 BFGS: 37 15:36:29 -19.516193 1.508618 BFGS: 38 15:36:29 -19.518711 0.873256 BFGS: 39 15:36:29 -19.520000 0.016334 BFGS: 40 15:36:29 -19.520000 0.000183 BFGS: 41 15:36:29 -19.520000 0.000000 BFGS: 42 15:36:29 -19.520000 0.000000 Minimization converged after 42 steps. Maximum force component: 2.842170943040402e-14 eV/Angstrom Maximum stress component: 2.4376760226566547e-16 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N'] basis = [[0.33333333 0.66666667 0.30441452] [0.66666666 0.33333334 0.80441452] [0.66666666 0.33333334 0.69558548] [0.33333333 0.66666667 0.19558548]] cellpar = Cell([[5.413263884607548, -7.476545641395621e-17, 5.325018462037648e-35], [-2.706631942303774, 4.68802404145897, 9.507156040766665e-35], [-3.432167624633667e-35, 9.125267414883695e-35, 10.107595539594577]]) forces = [[-9.65096699e-50 -4.37929067e-45 2.84217094e-14] [ 6.32036688e-46 -1.09463022e-45 2.84217094e-14] [-6.32036688e-46 1.09463022e-45 -2.84217094e-14] [ 9.65096699e-50 4.37929067e-45 -2.84217094e-14]] stress = [ 3.49634062e-46 3.49634062e-46 -2.43767602e-16 -2.46843532e-47 -8.55070493e-48 7.67863164e-62] energy per atom = -4.880000000000021 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0