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: Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 ==== 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 15:29:05 39.033432 120.2218 BFGS: 1 15:29:05 17.806129 78.9512 BFGS: 2 15:29:05 8.998736 61.7849 BFGS: 3 15:29:05 3.438971 50.7408 BFGS: 4 15:29:05 -0.498885 42.7468 BFGS: 5 15:29:05 -3.414775 36.6571 BFGS: 6 15:29:05 -5.647228 29.8887 BFGS: 7 15:29:05 -7.360515 27.4524 BFGS: 8 15:29:05 -8.737801 24.0711 BFGS: 9 15:29:05 -10.130452 19.8621 BFGS: 10 15:29:05 -11.211776 16.0901 BFGS: 11 15:29:05 -12.032172 12.7213 BFGS: 12 15:29:05 -12.622586 9.3936 BFGS: 13 15:29:05 -13.056692 6.3124 BFGS: 14 15:29:05 -13.326937 3.4780 BFGS: 15 15:29:05 -13.460888 1.0401 BFGS: 16 15:29:05 -13.496775 0.6476 BFGS: 17 15:29:05 -13.511338 1.0434 BFGS: 18 15:29:05 -13.562370 1.7723 BFGS: 19 15:29:05 -13.614531 2.1796 BFGS: 20 15:29:05 -13.669201 2.4433 BFGS: 21 15:29:05 -13.728732 2.5750 BFGS: 22 15:29:05 -13.793895 2.5916 BFGS: 23 15:29:05 -13.864443 2.5191 BFGS: 24 15:29:05 -13.938486 2.3803 BFGS: 25 15:29:05 -14.008200 2.2409 BFGS: 26 15:29:05 -14.069595 2.0614 BFGS: 27 15:29:05 -14.119293 1.7940 BFGS: 28 15:29:05 -14.155555 1.4104 BFGS: 29 15:29:05 -14.176236 0.8508 BFGS: 30 15:29:05 -14.180586 0.4108 BFGS: 31 15:29:05 -14.181694 0.1396 BFGS: 32 15:29:05 -14.182149 0.0794 BFGS: 33 15:29:05 -14.182517 0.1056 BFGS: 34 15:29:05 -14.182749 0.0886 BFGS: 35 15:29:05 -14.183011 0.0403 BFGS: 36 15:29:05 -14.183113 0.0050 BFGS: 37 15:29:05 -14.183124 0.0015 BFGS: 38 15:29:05 -14.183125 0.0004 BFGS: 39 15:29:05 -14.183125 0.0000 BFGS: 40 15:29:05 -14.183125 0.0000 BFGS: 41 15:29:05 -14.183125 0.0000 BFGS: 42 15:29:05 -14.183125 0.0000 Minimization converged after 42 steps. Maximum force component: 3.420006365779938e-09 eV/Angstrom Maximum stress component: 3.8055854719142453e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N'] basis = [[0.33333333 0.66666667 0.3456166 ] [0.66666666 0.33333334 0.8456166 ] [0.66666666 0.33333334 0.6543834 ] [0.33333333 0.66666667 0.1543834 ]] cellpar = Cell([[3.6505192209640263, -4.4869774008373073e-17, 2.136858890114587e-35], [-1.8252596104820131, 3.1614423823582274, 7.584548606863028e-35], [4.0526061410273947e-35, 3.878036665862503e-34, 9.35448696276269]]) forces = [[ 1.48162740e-44 2.59785240e-32 3.42000637e-09] [ 6.74941851e-32 -1.29892620e-32 3.42000637e-09] [ 1.49987078e-32 -5.19570479e-32 -3.42000637e-09] [-3.74967695e-32 1.29892620e-32 -3.42000637e-09]] stress = [-2.49715367e-11 -2.49715367e-11 -3.80558547e-10 -8.33576015e-34 9.14587958e-45 4.13885235e-27] energy per atom = -3.5457811340210177 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0