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_001 ==== 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 10:46:43 -18.003926 4.457469 BFGS: 1 10:46:43 -15.144802 39.855254 BFGS: 2 10:46:44 -18.126018 1.894251 BFGS: 3 10:46:44 -18.191322 1.244482 BFGS: 4 10:46:44 -18.303416 1.713224 BFGS: 5 10:46:44 -18.400864 1.994061 BFGS: 6 10:46:44 -18.488962 2.154570 BFGS: 7 10:46:44 -18.570073 2.231529 BFGS: 8 10:46:44 -18.645420 2.247717 BFGS: 9 10:46:45 -18.715693 2.417575 BFGS: 10 10:46:45 -18.781306 2.527508 BFGS: 11 10:46:45 -18.842524 2.571621 BFGS: 12 10:46:45 -18.899528 2.568466 BFGS: 13 10:46:45 -18.944455 2.794405 BFGS: 14 10:46:45 -18.990481 2.135622 BFGS: 15 10:46:45 -19.031126 1.375584 BFGS: 16 10:46:45 -19.065934 0.787988 BFGS: 17 10:46:46 -19.096716 0.503309 BFGS: 18 10:46:46 -19.124862 0.480192 BFGS: 19 10:46:46 -19.151110 0.452020 BFGS: 20 10:46:46 -19.175814 0.421004 BFGS: 21 10:46:46 -19.199157 0.388721 BFGS: 22 10:46:46 -19.221265 0.426486 BFGS: 23 10:46:46 -19.242242 0.586334 BFGS: 24 10:46:47 -19.262175 0.750129 BFGS: 25 10:46:47 -19.285289 0.896612 BFGS: 26 10:46:47 -19.362293 1.050108 BFGS: 27 10:46:47 -19.394601 0.258216 BFGS: 28 10:46:47 -19.397496 0.165735 BFGS: 29 10:46:47 -19.409382 0.568774 BFGS: 30 10:46:47 -19.419179 1.066868 BFGS: 31 10:46:48 -19.427741 1.439981 BFGS: 32 10:46:48 -19.435607 1.697798 BFGS: 33 10:46:48 -19.443104 1.847918 BFGS: 34 10:46:48 -19.450394 1.898492 BFGS: 35 10:46:48 -19.460992 1.685543 BFGS: 36 10:46:48 -19.510846 1.082555 BFGS: 37 10:46:48 -19.516193 1.508618 BFGS: 38 10:46:48 -19.518711 0.873256 BFGS: 39 10:46:49 -19.520000 0.016334 BFGS: 40 10:46:49 -19.520000 0.000183 BFGS: 41 10:46:49 -19.520000 0.000000 BFGS: 42 10:46:49 -19.520000 0.000000 Minimization converged after 42 steps. Maximum force component: 1.5276668818842157e-13 eV/Angstrom Maximum stress component: 1.310250862178098e-15 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([[5.413263884607439, 2.5458248590169015e-17, -8.14557583154101e-35], [-2.7066319423037193, 4.6880240414588785, 5.449801491982681e-35], [5.325891623585428e-34, 9.973740270236244e-34, 10.107595539594591]]) forces = [[ 8.04957838e-48 2.20484799e-45 1.52766688e-13] [ 6.40182776e-46 -1.07981246e-45 1.52766688e-13] [-6.40182776e-46 1.07981246e-45 -1.52766688e-13] [-8.04957838e-48 -2.20484799e-45 -1.52766688e-13]] stress = [-1.74817031e-46 -1.74817031e-46 -1.31025086e-15 -5.27252860e-47 -8.04129339e-48 3.87372568e-62] energy per atom = -4.8800000000000185 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0