element(s): ['N'] AFLOW prototype label: A_tP4_136_f Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2482', '1.3389436', '0.092623864'] model name: Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['N'] representative atom coordinates = [[0.09262386 0.09262386 0. ]] spacegroup = 136 cell = [[4.2482, 0, 0], [0, 4.2482, 0], [0, 0, 5.6881]] ========================================= Step Time Energy fmax BFGS: 0 18:00:05 40.559634 120.135415 BFGS: 1 18:00:05 19.902714 80.498159 BFGS: 2 18:00:05 6.324679 54.642362 BFGS: 3 18:00:05 -0.272337 41.912048 BFGS: 4 18:00:05 -4.616677 33.077212 BFGS: 5 18:00:05 -8.161337 25.125285 BFGS: 6 18:00:05 -10.704065 18.261053 BFGS: 7 18:00:05 -12.446671 12.072246 BFGS: 8 18:00:05 -13.514921 6.202122 BFGS: 9 18:00:05 -13.946556 1.039242 BFGS: 10 18:00:05 -13.973485 0.960992 BFGS: 11 18:00:05 -14.015694 0.752061 BFGS: 12 18:00:05 -14.051287 0.825540 BFGS: 13 18:00:05 -14.083403 0.806137 BFGS: 14 18:00:05 -14.111045 0.719382 BFGS: 15 18:00:05 -14.134141 0.663533 BFGS: 16 18:00:05 -14.160537 0.898555 BFGS: 17 18:00:05 -14.221206 1.247126 BFGS: 18 18:00:05 -14.295537 1.409845 BFGS: 19 18:00:05 -14.373150 1.379368 BFGS: 20 18:00:05 -14.444337 1.175939 BFGS: 21 18:00:05 -14.500822 0.840474 BFGS: 22 18:00:05 -14.538500 0.508361 BFGS: 23 18:00:05 -14.557967 0.203483 BFGS: 24 18:00:05 -14.561609 0.037182 BFGS: 25 18:00:05 -14.561701 0.021478 BFGS: 26 18:00:05 -14.561723 0.013014 BFGS: 27 18:00:05 -14.561736 0.026783 BFGS: 28 18:00:05 -14.561778 0.062419 BFGS: 29 18:00:06 -14.561936 0.157514 BFGS: 30 18:00:06 -14.563685 0.777298 BFGS: 31 18:00:06 -14.581337 0.897847 BFGS: 32 18:00:06 -14.610527 0.903182 BFGS: 33 18:00:06 -14.647408 0.816205 BFGS: 34 18:00:06 -14.687845 0.663606 BFGS: 35 18:00:06 -14.730385 0.466162 BFGS: 36 18:00:06 -14.764226 0.349508 BFGS: 37 18:00:06 -14.789519 0.156008 BFGS: 38 18:00:06 -14.808734 0.292000 BFGS: 39 18:00:06 -14.818867 0.615971 BFGS: 40 18:00:06 -14.824532 0.762929 BFGS: 41 18:00:06 -14.829384 0.723851 BFGS: 42 18:00:06 -14.833070 0.359645 BFGS: 43 18:00:06 -14.834337 0.028392 BFGS: 44 18:00:06 -14.834371 0.003564 BFGS: 45 18:00:06 -14.834373 0.000685 BFGS: 46 18:00:06 -14.834373 0.000047 BFGS: 47 18:00:06 -14.834373 0.000002 BFGS: 48 18:00:06 -14.834373 0.000000 BFGS: 49 18:00:06 -14.834373 0.000000 Minimization converged after 49 steps. Maximum force component: 1.2045139928198612e-09 eV/Angstrom Maximum stress component: 2.4034603784003666e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N'] basis = [[0.12180689 0.12180689 0. ] [0.87819311 0.87819311 0. ] [0.37819311 0.62180689 0.5 ] [0.62180689 0.37819311 0.5 ]] cellpar = Cell([[5.1212423268084954, 6.64418492652006e-35, 1.4198009226686479e-31], [-3.266928810637521e-34, 5.121242326808494, -6.415417979416295e-17], [-1.1096775916604023e-32, -1.1178584093408433e-16, 3.895728232170478]]) forces = [[-1.20451399e-09 -1.20451399e-09 1.50890370e-26] [ 1.20451399e-09 1.20451399e-09 -1.50890355e-26] [ 1.20451399e-09 -1.20451399e-09 1.50890355e-26] [-1.20451399e-09 1.20451399e-09 -1.50890355e-26]] stress = [2.40346038e-11 2.40346038e-11 1.88292215e-12 3.68067802e-28 3.86132626e-35 7.54800282e-51] energy per atom = -3.7085932690137384 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0