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 15:29:06 327.289473 467.3074 BFGS: 1 15:29:06 239.713586 350.2645 BFGS: 2 15:29:06 224.943831 333.9342 BFGS: 3 15:29:06 204.712810 309.3776 BFGS: 4 15:29:06 186.461372 286.9359 BFGS: 5 15:29:06 169.423798 265.6096 BFGS: 6 15:29:06 153.551290 245.3947 BFGS: 7 15:29:06 138.785004 226.2719 BFGS: 8 15:29:06 125.066308 208.2216 BFGS: 9 15:29:06 112.336112 191.2252 BFGS: 10 15:29:07 100.532885 175.2655 BFGS: 11 15:29:07 89.588981 160.3268 BFGS: 12 15:29:07 80.685938 148.1306 BFGS: 13 15:29:07 73.902005 138.8847 BFGS: 14 15:29:07 68.569467 131.7218 BFGS: 15 15:29:07 64.215815 126.0064 BFGS: 16 15:29:07 60.504544 121.2710 BFGS: 17 15:29:07 57.200379 117.1782 BFGS: 18 15:29:07 54.150609 113.5012 BFGS: 19 15:29:07 51.270032 110.1070 BFGS: 20 15:29:07 48.515917 106.9229 BFGS: 21 15:29:07 45.865327 103.9035 BFGS: 22 15:29:07 43.304293 101.0146 BFGS: 23 15:29:07 40.823467 98.2274 BFGS: 24 15:29:07 38.416142 95.5152 BFGS: 25 15:29:07 36.077092 92.8511 BFGS: 26 15:29:07 33.801668 90.2063 BFGS: 27 15:29:07 31.584874 87.5480 BFGS: 28 15:29:07 29.420191 84.8362 BFGS: 29 15:29:07 27.297879 82.0194 BFGS: 30 15:29:07 25.202238 79.0287 BFGS: 31 15:29:07 23.107021 75.7668 BFGS: 32 15:29:07 20.967157 72.0900 BFGS: 33 15:29:07 18.861974 68.0993 BFGS: 34 15:29:07 16.942017 64.1903 BFGS: 35 15:29:07 15.093222 60.3080 BFGS: 36 15:29:07 13.243181 56.4198 BFGS: 37 15:29:07 11.357225 52.5123 BFGS: 38 15:29:07 9.427152 48.5864 BFGS: 39 15:29:07 7.461836 44.6519 BFGS: 40 15:29:08 5.480972 40.7264 BFGS: 41 15:29:08 3.510613 36.8341 BFGS: 42 15:29:08 1.579517 33.0048 BFGS: 43 15:29:08 -0.283867 29.2725 BFGS: 44 15:29:08 -2.053714 25.6739 BFGS: 45 15:29:08 -3.708207 22.2467 BFGS: 46 15:29:08 -5.230336 19.0281 BFGS: 47 15:29:08 -6.608135 16.0535 BFGS: 48 15:29:08 -7.834662 13.3540 BFGS: 49 15:29:08 -8.907654 10.9540 BFGS: 50 15:29:08 -9.829164 8.8667 BFGS: 51 15:29:08 -10.604973 7.0903 BFGS: 52 15:29:08 -11.243796 5.6054 BFGS: 53 15:29:08 -11.756218 4.3749 BFGS: 54 15:29:08 -12.153599 3.3504 BFGS: 55 15:29:08 -12.447248 2.4811 BFGS: 56 15:29:08 -12.647965 1.7218 BFGS: 57 15:29:08 -12.766481 1.0399 BFGS: 58 15:29:08 -12.815215 0.5167 BFGS: 59 15:29:08 -12.821244 0.5928 BFGS: 60 15:29:08 -12.827032 0.5784 BFGS: 61 15:29:08 -12.838404 0.4084 BFGS: 62 15:29:08 -12.846167 0.2220 BFGS: 63 15:29:08 -12.848577 0.1588 BFGS: 64 15:29:08 -12.849054 0.0892 BFGS: 65 15:29:08 -12.849249 0.0480 BFGS: 66 15:29:08 -12.849413 0.0257 BFGS: 67 15:29:08 -12.849502 0.0107 BFGS: 68 15:29:08 -12.849518 0.0047 BFGS: 69 15:29:09 -12.849519 0.0006 BFGS: 70 15:29:09 -12.849519 0.0000 BFGS: 71 15:29:09 -12.849519 0.0000 BFGS: 72 15:29:09 -12.849519 0.0000 BFGS: 73 15:29:09 -12.849519 0.0000 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