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 17:45:40 40.559634 120.1354 BFGS: 1 17:45:40 19.902714 80.4982 BFGS: 2 17:45:40 6.324679 54.6424 BFGS: 3 17:45:40 -0.272337 41.9120 BFGS: 4 17:45:40 -4.616677 33.0772 BFGS: 5 17:45:40 -8.161337 25.1253 BFGS: 6 17:45:40 -10.704065 18.2611 BFGS: 7 17:45:40 -12.446671 12.0722 BFGS: 8 17:45:40 -13.514921 6.2021 BFGS: 9 17:45:40 -13.946556 1.0392 BFGS: 10 17:45:40 -13.973485 0.9610 BFGS: 11 17:45:40 -14.015694 0.7521 BFGS: 12 17:45:40 -14.051287 0.8255 BFGS: 13 17:45:40 -14.083403 0.8061 BFGS: 14 17:45:40 -14.111045 0.7194 BFGS: 15 17:45:40 -14.134141 0.6635 BFGS: 16 17:45:40 -14.160537 0.8986 BFGS: 17 17:45:40 -14.221206 1.2471 BFGS: 18 17:45:40 -14.295537 1.4098 BFGS: 19 17:45:40 -14.373150 1.3794 BFGS: 20 17:45:40 -14.444337 1.1759 BFGS: 21 17:45:40 -14.500822 0.8405 BFGS: 22 17:45:40 -14.538500 0.5084 BFGS: 23 17:45:41 -14.557967 0.2035 BFGS: 24 17:45:41 -14.561609 0.0372 BFGS: 25 17:45:41 -14.561701 0.0215 BFGS: 26 17:45:41 -14.561723 0.0130 BFGS: 27 17:45:41 -14.561736 0.0268 BFGS: 28 17:45:41 -14.561778 0.0624 BFGS: 29 17:45:41 -14.561936 0.1575 BFGS: 30 17:45:41 -14.563685 0.7773 BFGS: 31 17:45:41 -14.581337 0.8978 BFGS: 32 17:45:41 -14.610527 0.9032 BFGS: 33 17:45:41 -14.647408 0.8162 BFGS: 34 17:45:41 -14.687845 0.6636 BFGS: 35 17:45:41 -14.730385 0.4662 BFGS: 36 17:45:41 -14.764226 0.3495 BFGS: 37 17:45:41 -14.789519 0.1560 BFGS: 38 17:45:41 -14.808734 0.2920 BFGS: 39 17:45:41 -14.818867 0.6160 BFGS: 40 17:45:41 -14.824532 0.7629 BFGS: 41 17:45:41 -14.829384 0.7239 BFGS: 42 17:45:41 -14.833070 0.3596 BFGS: 43 17:45:41 -14.834337 0.0284 BFGS: 44 17:45:41 -14.834371 0.0036 BFGS: 45 17:45:41 -14.834373 0.0007 BFGS: 46 17:45:41 -14.834373 0.0000 BFGS: 47 17:45:41 -14.834373 0.0000 BFGS: 48 17:45:41 -14.834373 0.0000 BFGS: 49 17:45:41 -14.834373 0.0000 Minimization converged after 49 steps. Maximum force component: 1.2044826133255893e-09 eV/Angstrom Maximum stress component: 2.4033676640010732e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N'] basis = [[1.21806894e-01 1.21806894e-01 9.49189798e-33] [8.78193106e-01 8.78193106e-01 0.00000000e+00] [3.78193106e-01 6.21806894e-01 5.00000000e-01] [6.21806894e-01 3.78193106e-01 5.00000000e-01]] cellpar = Cell([[5.121242326808493, 5.137060249234362e-34, -2.862148748311213e-33], [4.247585744955942e-34, 5.121242326808494, 8.027984600195453e-17], [2.5697195305255647e-32, 8.549346024096605e-17, 3.8957282321704776]]) forces = [[-1.20448261e-09 -1.20448261e-09 -1.88812934e-26] [ 1.20448261e-09 1.20448261e-09 1.88812964e-26] [ 1.20448261e-09 -1.20448261e-09 -1.88812934e-26] [-1.20448261e-09 1.20448261e-09 1.88812904e-26]] stress = [ 2.40336766e-11 2.40336766e-11 1.88271026e-12 6.80243272e-28 -1.51345796e-43 -1.12408129e-59] energy per atom = -3.7085932690137393 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0