element(s): ['N'] AFLOW prototype label: A_cP8_198_2a Parameter names: ['a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9467', '0.062777283', '0.95474'] model name: Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0.06277728 0.06277728 0.06277728] [0.95474 0.95474 0.95474 ]] spacegroup = 198 cell = [[5.9467, 0, 0], [0, 5.9467, 0], [0, 0, 5.9467]] ========================================= Step Time Energy fmax BFGS: 0 17:42:58 79.961703 121.088117 BFGS: 1 17:42:58 39.461423 82.244973 BFGS: 2 17:42:58 11.533063 55.436255 BFGS: 3 17:42:58 -7.305541 36.865678 BFGS: 4 17:42:58 -19.032444 23.511284 BFGS: 5 17:42:58 -25.873343 12.593682 BFGS: 6 17:42:58 -28.677134 3.945199 BFGS: 7 17:42:58 -29.009340 0.935651 BFGS: 8 17:42:58 -29.078642 1.025069 BFGS: 9 17:42:58 -29.238789 1.376955 BFGS: 10 17:42:58 -29.388783 1.568629 BFGS: 11 17:42:58 -29.533478 1.697796 BFGS: 12 17:42:58 -29.694382 1.834717 BFGS: 13 17:42:58 -29.862993 1.864955 BFGS: 14 17:42:58 -30.022214 1.942755 BFGS: 15 17:42:58 -30.161024 2.095008 BFGS: 16 17:42:58 -30.274883 2.215590 BFGS: 17 17:42:59 -30.367461 2.234985 BFGS: 18 17:42:59 -30.445089 2.128583 BFGS: 19 17:42:59 -30.512609 1.874198 BFGS: 20 17:42:59 -30.569736 1.437377 BFGS: 21 17:42:59 -30.608710 0.730712 BFGS: 22 17:42:59 -30.617985 0.393300 BFGS: 23 17:42:59 -30.624708 0.114125 BFGS: 24 17:42:59 -30.627157 0.082189 BFGS: 25 17:42:59 -30.627894 0.076045 BFGS: 26 17:42:59 -30.628943 0.120691 BFGS: 27 17:42:59 -30.631526 0.190267 BFGS: 28 17:42:59 -30.635903 0.243641 BFGS: 29 17:42:59 -30.642232 0.228689 BFGS: 30 17:42:59 -30.647074 0.117283 BFGS: 31 17:42:59 -30.648247 0.017454 BFGS: 32 17:42:59 -30.648272 0.000770 BFGS: 33 17:42:59 -30.648272 0.000105 BFGS: 34 17:42:59 -30.648272 0.000005 BFGS: 35 17:42:59 -30.648272 0.000001 BFGS: 36 17:42:59 -30.648272 0.000000 BFGS: 37 17:42:59 -30.648272 0.000000 BFGS: 38 17:42:59 -30.648272 0.000000 Minimization converged after 38 steps. Maximum force component: 9.455088909804514e-10 eV/Angstrom Maximum stress component: 2.1999653613922747e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.09077686 0.09077686 0.09077686] [0.40922314 0.90922314 0.59077686] [0.90922314 0.59077686 0.40922314] [0.59077686 0.40922314 0.90922314] [0.90922314 0.90922314 0.90922314] [0.59077686 0.09077686 0.40922314] [0.09077686 0.40922314 0.59077686] [0.40922314 0.59077686 0.09077686]] cellpar = Cell([5.6488042980606865, 5.6488042980606865, 5.6488042980606865]) forces = [[-8.77886113e-10 -8.77886113e-10 -8.77886113e-10] [ 8.77886113e-10 8.77886113e-10 -8.77886113e-10] [ 8.77886113e-10 -8.77886113e-10 8.77886113e-10] [-8.77886113e-10 8.77886113e-10 8.77886113e-10] [ 9.45508891e-10 9.45508891e-10 9.45508891e-10] [-9.45508891e-10 -9.45508891e-10 9.45508891e-10] [-9.45508891e-10 9.45508891e-10 -9.45508891e-10] [ 9.45508891e-10 -9.45508891e-10 -9.45508891e-10]] stress = [2.19996536e-11 2.19996536e-11 2.19996536e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.8310340412040738 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_cP8_198_2a, while relaxed is A_cP8_205_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.