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_KimLee_2008_TiN__MO_070542625990_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 20:21:24 -18.003926 4.457479 BFGS: 1 20:21:24 -15.144801 39.855266 BFGS: 2 20:21:24 -18.126018 1.894219 BFGS: 3 20:21:24 -18.191322 1.244466 BFGS: 4 20:21:24 -18.303416 1.713200 BFGS: 5 20:21:24 -18.400865 1.994065 BFGS: 6 20:21:24 -18.488962 2.154559 BFGS: 7 20:21:24 -18.570073 2.231493 BFGS: 8 20:21:24 -18.645420 2.247679 BFGS: 9 20:21:24 -18.715693 2.417501 BFGS: 10 20:21:24 -18.781307 2.527439 BFGS: 11 20:21:24 -18.842524 2.571555 BFGS: 12 20:21:24 -18.899528 2.568405 BFGS: 13 20:21:24 -18.944455 2.794346 BFGS: 14 20:21:24 -18.990998 2.125853 BFGS: 15 20:21:24 -19.042126 1.309585 BFGS: 16 20:21:24 -19.111780 0.795911 BFGS: 17 20:21:24 -19.150358 0.705404 BFGS: 18 20:21:24 -19.185200 0.660236 BFGS: 19 20:21:24 -19.216739 0.635999 BFGS: 20 20:21:24 -19.245310 0.619931 BFGS: 21 20:21:24 -19.271207 0.648312 BFGS: 22 20:21:24 -19.294696 0.715977 BFGS: 23 20:21:24 -19.316011 0.771390 BFGS: 24 20:21:24 -19.335359 0.813818 BFGS: 25 20:21:24 -19.352926 0.843690 BFGS: 26 20:21:24 -19.368891 0.858356 BFGS: 27 20:21:24 -19.405119 1.281607 BFGS: 28 20:21:24 -19.515358 1.284493 BFGS: 29 20:21:24 -19.519526 0.491840 BFGS: 30 20:21:24 -19.519998 0.033950 BFGS: 31 20:21:24 -19.520000 0.000213 BFGS: 32 20:21:24 -19.520000 0.000000 BFGS: 33 20:21:24 -19.520000 0.000000 Minimization converged after 33 steps. Maximum force component: 3.3040237212844674e-13 eV/Angstrom Maximum stress component: 3.60489149026327e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N'] basis = [[0.33333333 0.66666667 0.30838102] [0.66666666 0.33333334 0.80838102] [0.66666666 0.33333334 0.69161898] [0.33333333 0.66666667 0.19161898]] cellpar = Cell([[4.971369140581729, -9.809826517471733e-18, -2.115075201087877e-36], [-2.4856845702908643, 4.305331967333791, -5.135575756978851e-36], [-9.28627645781889e-35, -2.907553333225279e-34, 9.420869774855056]]) forces = [[-3.25682006e-48 -1.01971744e-47 3.30402372e-13] [ 2.14442303e-46 1.37237795e-45 3.30402372e-13] [-2.14442303e-46 -1.37237795e-45 -3.30402372e-13] [ 3.25682006e-48 1.01971744e-47 -3.30402372e-13]] stress = [-3.33578635e-46 -3.33578635e-46 -3.60489149e-15 -5.83070987e-47 -2.51148287e-49 -8.61925588e-62] energy per atom = -4.88000001337364 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0