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 14:36:49 -18.003926 4.457479 BFGS: 1 14:36:49 -15.144801 39.855266 BFGS: 2 14:36:49 -18.126018 1.894219 BFGS: 3 14:36:49 -18.191322 1.244466 BFGS: 4 14:36:49 -18.303416 1.713200 BFGS: 5 14:36:49 -18.400865 1.994065 BFGS: 6 14:36:49 -18.488962 2.154559 BFGS: 7 14:36:49 -18.570073 2.231493 BFGS: 8 14:36:49 -18.645420 2.247679 BFGS: 9 14:36:49 -18.715693 2.417501 BFGS: 10 14:36:49 -18.781307 2.527439 BFGS: 11 14:36:49 -18.842524 2.571555 BFGS: 12 14:36:49 -18.899528 2.568405 BFGS: 13 14:36:49 -18.944455 2.794346 BFGS: 14 14:36:49 -18.990998 2.125853 BFGS: 15 14:36:49 -19.042126 1.309585 BFGS: 16 14:36:49 -19.111780 0.795911 BFGS: 17 14:36:49 -19.150358 0.705404 BFGS: 18 14:36:49 -19.185200 0.660236 BFGS: 19 14:36:49 -19.216739 0.635999 BFGS: 20 14:36:49 -19.245310 0.619931 BFGS: 21 14:36:49 -19.271207 0.648312 BFGS: 22 14:36:49 -19.294696 0.715977 BFGS: 23 14:36:49 -19.316011 0.771390 BFGS: 24 14:36:49 -19.335359 0.813818 BFGS: 25 14:36:50 -19.352926 0.843690 BFGS: 26 14:36:50 -19.368891 0.858356 BFGS: 27 14:36:50 -19.405119 1.281607 BFGS: 28 14:36:50 -19.515358 1.284493 BFGS: 29 14:36:50 -19.519526 0.491840 BFGS: 30 14:36:50 -19.519998 0.033950 BFGS: 31 14:36:50 -19.520000 0.000213 BFGS: 32 14:36:50 -19.520000 0.000000 BFGS: 33 14:36:50 -19.520000 0.000000 Minimization converged after 33 steps. Maximum force component: 7.105427357600898e-15 eV/Angstrom Maximum stress component: 7.752454817775946e-17 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, 4.2457755616277437e-17, 1.6623647591415274e-35], [-2.4856845702908643, 4.30533196733379, 2.8689123899770747e-35], [-2.266172491715093e-36, 8.60820646182057e-35, 9.420869774855085]]) forces = [[-9.28849421e-45 -8.04413836e-45 -7.10542736e-15] [-2.32212227e-45 4.02197179e-45 -7.10542736e-15] [ 2.32212227e-45 -4.02197179e-45 7.10542736e-15] [ 9.28849421e-45 8.04413836e-45 7.10542736e-15]] stress = [-4.44771513e-45 -4.44771513e-45 7.75245482e-17 -4.60605074e-47 -7.97854900e-47 4.08217397e-61] energy per atom = -4.880000013373637 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0