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_Polymorphic_ZhouJonesChu_2017_GaInN__SM_887684855692_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 14:36:21 327.289473 467.307392 BFGS: 1 14:36:21 239.713586 350.264520 BFGS: 2 14:36:21 224.943831 333.934207 BFGS: 3 14:36:21 204.712810 309.377636 BFGS: 4 14:36:22 186.461372 286.935880 BFGS: 5 14:36:22 169.423798 265.609561 BFGS: 6 14:36:22 153.551290 245.394696 BFGS: 7 14:36:22 138.785004 226.271868 BFGS: 8 14:36:22 125.066308 208.221624 BFGS: 9 14:36:22 112.336112 191.225242 BFGS: 10 14:36:22 100.532885 175.265474 BFGS: 11 14:36:22 89.588981 160.326849 BFGS: 12 14:36:22 80.685938 148.130618 BFGS: 13 14:36:22 73.902005 138.884733 BFGS: 14 14:36:22 68.569467 131.721813 BFGS: 15 14:36:22 64.215815 126.006360 BFGS: 16 14:36:23 60.504544 121.270975 BFGS: 17 14:36:23 57.200379 117.178206 BFGS: 18 14:36:23 54.150609 113.501212 BFGS: 19 14:36:23 51.270032 110.107048 BFGS: 20 14:36:23 48.515917 106.922919 BFGS: 21 14:36:23 45.865327 103.903461 BFGS: 22 14:36:23 43.304293 101.014578 BFGS: 23 14:36:23 40.823467 98.227408 BFGS: 24 14:36:23 38.416142 95.515217 BFGS: 25 14:36:23 36.077092 92.851131 BFGS: 26 14:36:23 33.801668 90.206324 BFGS: 27 14:36:23 31.584874 87.548044 BFGS: 28 14:36:24 29.420191 84.836186 BFGS: 29 14:36:24 27.297879 82.019437 BFGS: 30 14:36:24 25.202238 79.028662 BFGS: 31 14:36:24 23.107021 75.766768 BFGS: 32 14:36:24 20.967157 72.089965 BFGS: 33 14:36:24 18.861974 68.099267 BFGS: 34 14:36:24 16.942017 64.190299 BFGS: 35 14:36:24 15.093222 60.308049 BFGS: 36 14:36:24 13.243181 56.419753 BFGS: 37 14:36:24 11.357225 52.512325 BFGS: 38 14:36:24 9.427152 48.586407 BFGS: 39 14:36:24 7.461836 44.651895 BFGS: 40 14:36:25 5.480972 40.726393 BFGS: 41 14:36:25 3.510613 36.834091 BFGS: 42 14:36:25 1.579517 33.004776 BFGS: 43 14:36:25 -0.283867 29.272541 BFGS: 44 14:36:25 -2.053714 25.673930 BFGS: 45 14:36:25 -3.708207 22.246675 BFGS: 46 14:36:25 -5.230336 19.028061 BFGS: 47 14:36:25 -6.608135 16.053457 BFGS: 48 14:36:25 -7.834662 13.354005 BFGS: 49 14:36:25 -8.907654 10.953958 BFGS: 50 14:36:25 -9.829164 8.866670 BFGS: 51 14:36:25 -10.604973 7.090321 BFGS: 52 14:36:26 -11.243796 5.605390 BFGS: 53 14:36:26 -11.756218 4.374893 BFGS: 54 14:36:26 -12.153599 3.350450 BFGS: 55 14:36:26 -12.447248 2.481058 BFGS: 56 14:36:26 -12.647965 1.721813 BFGS: 57 14:36:26 -12.766481 1.039876 BFGS: 58 14:36:26 -12.815215 0.516654 BFGS: 59 14:36:26 -12.821244 0.592795 BFGS: 60 14:36:26 -12.827032 0.578366 BFGS: 61 14:36:26 -12.838404 0.408418 BFGS: 62 14:36:26 -12.846167 0.221955 BFGS: 63 14:36:27 -12.848577 0.158788 BFGS: 64 14:36:27 -12.849054 0.089243 BFGS: 65 14:36:27 -12.849249 0.047977 BFGS: 66 14:36:27 -12.849413 0.025700 BFGS: 67 14:36:27 -12.849502 0.010708 BFGS: 68 14:36:27 -12.849518 0.004739 BFGS: 69 14:36:27 -12.849519 0.000605 BFGS: 70 14:36:27 -12.849519 0.000027 BFGS: 71 14:36:27 -12.849519 0.000001 BFGS: 72 14:36:27 -12.849519 0.000000 BFGS: 73 14:36:27 -12.849519 0.000000 Minimization converged after 73 steps. Maximum force component: 3.667836694087879e-10 eV/Angstrom Maximum stress component: 3.950485045822209e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N'] basis = [[0.33333333 0.66666667 0.38656919] [0.66666666 0.33333334 0.88656919] [0.66666666 0.33333334 0.61343081] [0.33333333 0.66666667 0.11343081]] cellpar = Cell([[3.170207992697425, 2.9919695122764753e-17, 3.53505237188429e-34], [-1.5851039963487126, 2.745480656956441, 1.0580701447618693e-33], [5.119943532683221e-34, 1.2803707115412125e-32, 11.444156448103248]]) forces = [[-1.57117401e-31 1.81893557e-31 -3.66783669e-10] [ 1.36765406e-31 -5.64011030e-32 -3.66783669e-10] [ 1.57117401e-31 -1.81893557e-31 3.66783669e-10] [-1.36765406e-31 5.64011030e-32 3.66783669e-10]] stress = [ 3.31964198e-11 3.31964198e-11 -3.95048505e-11 -5.23066639e-34 5.12501775e-45 8.36818796e-28] energy per atom = -3.2123797779917327 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0