element(s): ['Al', 'N', 'Ti'] AFLOW prototype label: AB3C4_hP16_194_c_af_ef Parameter names: ['a', 'c/a', 'z3', 'z4', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0384', '7.8356043', '0.15529686', '0.60528139', '0.053831203'] model name: MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'N', 'N', 'Ti', 'Ti'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ] [0. 0. 0. ] [0.33333333 0.66666667 0.60528139] [0. 0. 0.65529686] [0.33333333 0.66666667 0.0538312 ]] spacegroup = 194 cell = [[3.0384, 0, 0], [-1.5192, 2.6313315868586, 0], [0, 0, 23.8077]] ========================================= Step Time Energy fmax BFGS: 0 14:18:10 -93.983110 0.7981 BFGS: 1 14:18:10 -94.036925 0.6929 BFGS: 2 14:18:10 -94.150157 0.5698 BFGS: 3 14:18:10 -94.170675 0.5229 BFGS: 4 14:18:11 -94.222449 0.4576 BFGS: 5 14:18:11 -94.267796 0.4270 BFGS: 6 14:18:11 -94.304045 0.3096 BFGS: 7 14:18:11 -94.326605 0.2459 BFGS: 8 14:18:11 -94.333012 0.1856 BFGS: 9 14:18:11 -94.337583 0.1472 BFGS: 10 14:18:11 -94.341348 0.1446 BFGS: 11 14:18:11 -94.343562 0.1103 BFGS: 12 14:18:11 -94.345301 0.0764 BFGS: 13 14:18:11 -94.346183 0.0415 BFGS: 14 14:18:11 -94.346455 0.0191 BFGS: 15 14:18:11 -94.346497 0.0119 BFGS: 16 14:18:11 -94.346504 0.0119 BFGS: 17 14:18:11 -94.346512 0.0118 BFGS: 18 14:18:11 -94.346530 0.0113 BFGS: 19 14:18:11 -94.346561 0.0136 BFGS: 20 14:18:11 -94.346599 0.0125 BFGS: 21 14:18:11 -94.346620 0.0059 BFGS: 22 14:18:11 -94.346625 0.0010 BFGS: 23 14:18:11 -94.346625 0.0001 BFGS: 24 14:18:12 -94.346625 0.0000 BFGS: 25 14:18:12 -94.346625 0.0000 BFGS: 26 14:18:12 -94.346625 0.0000 BFGS: 27 14:18:12 -94.346625 0.0000 BFGS: 28 14:18:12 -94.346625 0.0000 Minimization converged after 28 steps. Maximum force component: 5.6955494322566405e-09 eV/Angstrom Maximum stress component: 7.473813536416593e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'N', 'N', 'N', 'N', 'N', 'N', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[3.33333330e-01 6.66666670e-01 2.50000000e-01] [6.66666663e-01 3.33333337e-01 7.50000000e-01] [9.99999997e-01 3.33333337e-09 0.00000000e+00] [9.99999997e-01 3.33333337e-09 5.00000000e-01] [3.33333330e-01 6.66666670e-01 6.07082613e-01] [6.66666663e-01 3.33333337e-01 1.07082613e-01] [6.66666663e-01 3.33333337e-01 3.92917387e-01] [3.33333330e-01 6.66666670e-01 8.92917387e-01] [9.99999997e-01 3.33333337e-09 6.56761437e-01] [9.99999997e-01 3.33333337e-09 1.56761437e-01] [9.99999997e-01 3.33333337e-09 3.43238563e-01] [9.99999997e-01 3.33333337e-09 8.43238563e-01] [3.33333330e-01 6.66666670e-01 5.26981555e-02] [6.66666663e-01 3.33333337e-01 5.52698155e-01] [6.66666663e-01 3.33333337e-01 9.47301845e-01] [3.33333330e-01 6.66666670e-01 4.47301845e-01]] cellpar = Cell([[2.9883415811076652, -1.7810736677009376e-18, 3.347827184813943e-30], [-1.4941707905538326, 2.5879797244245926, 6.695654367760692e-30], [2.6154991395229504e-29, 7.550295449632517e-29, 23.32803244418311]]) forces = [[-6.13902564e-33 -1.06331043e-32 -4.12651560e-62] [ 1.22780513e-32 -7.31780930e-51 1.37550520e-62] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.38575271e-39 -1.84340797e-38 -5.69554943e-09] [ 3.19229327e-31 4.25323988e-32 -5.69554943e-09] [ 3.68341602e-32 -1.48863442e-31 5.69554943e-09] [-7.36683013e-32 4.25324357e-32 5.69554943e-09] [-4.91122093e-32 -1.21169579e-38 -3.74375797e-09] [-4.19743747e-39 -8.50648466e-32 -3.74375797e-09] [ 2.36352491e-31 1.59496686e-32 3.74375797e-09] [-4.91122009e-32 8.50648466e-32 3.74375797e-09] [ 2.94673233e-31 -3.40259330e-31 2.58630532e-09] [-3.19229330e-31 4.25324256e-32 2.58630532e-09] [-1.71892721e-31 1.70129661e-31 -2.58630532e-09] [ 2.45561023e-31 -8.50648429e-32 -2.58630532e-09]] stress = [ 4.47730778e-10 4.47730778e-10 7.47381354e-10 -5.45598798e-33 -1.89000968e-33 1.63555799e-26] energy per atom = -5.896664049289289 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0