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 10:53:14 327.289473 467.307392 BFGS: 1 10:53:15 239.713586 350.264520 BFGS: 2 10:53:15 224.943831 333.934207 BFGS: 3 10:53:15 204.712810 309.377636 BFGS: 4 10:53:15 186.461372 286.935880 BFGS: 5 10:53:16 169.423798 265.609561 BFGS: 6 10:53:16 153.551290 245.394696 BFGS: 7 10:53:16 138.785004 226.271868 BFGS: 8 10:53:17 125.066308 208.221624 BFGS: 9 10:53:17 112.336112 191.225242 BFGS: 10 10:53:17 100.532885 175.265474 BFGS: 11 10:53:18 89.588981 160.326849 BFGS: 12 10:53:18 80.685938 148.130618 BFGS: 13 10:53:18 73.902005 138.884733 BFGS: 14 10:53:19 68.569467 131.721813 BFGS: 15 10:53:19 64.215815 126.006360 BFGS: 16 10:53:19 60.504544 121.270975 BFGS: 17 10:53:19 57.200379 117.178206 BFGS: 18 10:53:20 54.150609 113.501212 BFGS: 19 10:53:20 51.270032 110.107048 BFGS: 20 10:53:20 48.515917 106.922919 BFGS: 21 10:53:21 45.865327 103.903461 BFGS: 22 10:53:21 43.304293 101.014578 BFGS: 23 10:53:21 40.823467 98.227408 BFGS: 24 10:53:22 38.416142 95.515217 BFGS: 25 10:53:22 36.077092 92.851131 BFGS: 26 10:53:22 33.801668 90.206324 BFGS: 27 10:53:23 31.584874 87.548044 BFGS: 28 10:53:23 29.420191 84.836186 BFGS: 29 10:53:23 27.297879 82.019437 BFGS: 30 10:53:24 25.202238 79.028662 BFGS: 31 10:53:24 23.107021 75.766768 BFGS: 32 10:53:24 20.967157 72.089965 BFGS: 33 10:53:25 18.861974 68.099267 BFGS: 34 10:53:25 16.942017 64.190299 BFGS: 35 10:53:25 15.093222 60.308049 BFGS: 36 10:53:26 13.243181 56.419753 BFGS: 37 10:53:26 11.357225 52.512325 BFGS: 38 10:53:26 9.427152 48.586407 BFGS: 39 10:53:27 7.461836 44.651895 BFGS: 40 10:53:27 5.480972 40.726393 BFGS: 41 10:53:27 3.510613 36.834091 BFGS: 42 10:53:28 1.579517 33.004776 BFGS: 43 10:53:28 -0.283867 29.272541 BFGS: 44 10:53:28 -2.053714 25.673930 BFGS: 45 10:53:28 -3.708207 22.246675 BFGS: 46 10:53:29 -5.230336 19.028061 BFGS: 47 10:53:29 -6.608135 16.053457 BFGS: 48 10:53:29 -7.834662 13.354005 BFGS: 49 10:53:30 -8.907654 10.953958 BFGS: 50 10:53:30 -9.829164 8.866670 BFGS: 51 10:53:30 -10.604973 7.090321 BFGS: 52 10:53:30 -11.243796 5.605390 BFGS: 53 10:53:31 -11.756218 4.374893 BFGS: 54 10:53:31 -12.153599 3.350450 BFGS: 55 10:53:31 -12.447248 2.481058 BFGS: 56 10:53:32 -12.647965 1.721813 BFGS: 57 10:53:32 -12.766481 1.039876 BFGS: 58 10:53:32 -12.815215 0.516654 BFGS: 59 10:53:32 -12.821244 0.592795 BFGS: 60 10:53:33 -12.827032 0.578366 BFGS: 61 10:53:33 -12.838404 0.408418 BFGS: 62 10:53:33 -12.846167 0.221955 BFGS: 63 10:53:33 -12.848577 0.158788 BFGS: 64 10:53:34 -12.849054 0.089243 BFGS: 65 10:53:34 -12.849249 0.047977 BFGS: 66 10:53:34 -12.849413 0.025700 BFGS: 67 10:53:35 -12.849502 0.010708 BFGS: 68 10:53:35 -12.849518 0.004739 BFGS: 69 10:53:35 -12.849519 0.000605 BFGS: 70 10:53:35 -12.849519 0.000027 BFGS: 71 10:53:36 -12.849519 0.000001 BFGS: 72 10:53:36 -12.849519 0.000000 BFGS: 73 10:53:36 -12.849519 0.000000 Minimization converged after 73 steps. Maximum force component: 3.6679309242670937e-10 eV/Angstrom Maximum stress component: 3.9504563447911e-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([[3.1702079926974256, 5.844217618958157e-17, -9.89479629339411e-34], [-1.5851039963487128, 2.745480656956443, -1.800952352263838e-33], [-2.3311614895069777e-34, -7.23545275200462e-33, 11.444156448103252]]) forces = [[-2.93068728e-32 7.33214339e-32 -3.66793092e-10] [ 1.10714853e-31 3.38406618e-32 -3.66793092e-10] [ 4.23321496e-32 -9.58818751e-32 3.66793092e-10] [-8.46642992e-32 -7.89615442e-32 3.66793092e-10]] stress = [ 3.31975937e-11 3.31975937e-11 -3.95045634e-11 1.46767443e-44 -1.81195599e-33 -6.42891450e-27] energy per atom = -3.212379777991733 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0