element(s): ['Ga'] AFLOW prototype label: A_oC8_63_g Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.7917', '0.59708408', '0.58838251', '0.83822815', '0.82662815'] model name: Sim_LAMMPS_Polymorphic_ZhouJonesChu_2017_GaInN__SM_887684855692_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ga'] representative atom coordinates = [[0.33822815 0.32662815 0.25 ]] spacegroup = 63 cell = [[7.7917, 0, 0], [0, 4.6523, 0], [0, 0, 4.5845]] ========================================= Step Time Energy fmax BFGS: 0 16:39:09 -14.337832 0.9596 BFGS: 1 16:39:09 -14.445422 0.9981 BFGS: 2 16:39:09 -14.764613 1.0838 BFGS: 3 16:39:09 -15.019166 1.1330 BFGS: 4 16:39:09 -15.231159 1.1557 BFGS: 5 16:39:09 -15.412286 1.1591 BFGS: 6 16:39:09 -15.569044 1.1486 BFGS: 7 16:39:09 -15.705391 1.1285 BFGS: 8 16:39:09 -15.824109 1.1022 BFGS: 9 16:39:09 -15.927504 1.0726 BFGS: 10 16:39:09 -16.017757 1.0424 BFGS: 11 16:39:09 -16.097101 1.0138 BFGS: 12 16:39:09 -16.167874 1.0463 BFGS: 13 16:39:09 -16.232479 1.0744 BFGS: 14 16:39:09 -16.293241 1.0910 BFGS: 15 16:39:09 -16.352231 1.0976 BFGS: 16 16:39:09 -16.411107 1.0955 BFGS: 17 16:39:09 -16.471054 1.0859 BFGS: 18 16:39:09 -16.532817 1.0698 BFGS: 19 16:39:10 -16.596804 1.0722 BFGS: 20 16:39:10 -16.663183 1.0771 BFGS: 21 16:39:10 -16.731984 1.0803 BFGS: 22 16:39:10 -16.803156 1.0818 BFGS: 23 16:39:10 -16.876620 1.0816 BFGS: 24 16:39:10 -16.952292 1.0797 BFGS: 25 16:39:10 -17.030102 1.0762 BFGS: 26 16:39:10 -17.109999 1.0710 BFGS: 27 16:39:10 -17.191957 1.0788 BFGS: 28 16:39:10 -17.275972 1.0842 BFGS: 29 16:39:10 -17.362063 1.0861 BFGS: 30 16:39:10 -17.450269 1.0841 BFGS: 31 16:39:10 -17.540643 1.0781 BFGS: 32 16:39:10 -17.633253 1.0680 BFGS: 33 16:39:10 -17.728171 1.0536 BFGS: 34 16:39:10 -17.825474 1.0350 BFGS: 35 16:39:11 -17.925237 1.0342 BFGS: 36 16:39:11 -18.027528 1.0637 BFGS: 37 16:39:11 -18.132409 1.0909 BFGS: 38 16:39:11 -18.239909 1.1153 BFGS: 39 16:39:11 -18.350043 1.1365 BFGS: 40 16:39:11 -18.462793 1.1543 BFGS: 41 16:39:11 -18.578095 1.1679 BFGS: 42 16:39:11 -18.695832 1.1769 BFGS: 43 16:39:11 -18.815819 1.1804 BFGS: 44 16:39:11 -18.937782 1.1777 BFGS: 45 16:39:11 -19.061334 1.1676 BFGS: 46 16:39:11 -19.185941 1.1489 BFGS: 47 16:39:11 -19.310857 1.1196 BFGS: 48 16:39:12 -19.435076 1.0777 BFGS: 49 16:39:12 -19.557207 1.0197 BFGS: 50 16:39:12 -19.671815 0.9436 BFGS: 51 16:39:12 -19.776732 0.8448 BFGS: 52 16:39:12 -19.869506 0.9172 BFGS: 53 16:39:12 -19.947167 1.0035 BFGS: 54 16:39:12 -20.006885 1.0940 BFGS: 55 16:39:12 -20.039802 1.0393 BFGS: 56 16:39:12 -20.094692 0.8779 BFGS: 57 16:39:12 -20.129000 0.7368 BFGS: 58 16:39:12 -20.153387 0.6203 BFGS: 59 16:39:12 -20.174683 0.5274 BFGS: 60 16:39:12 -20.196767 0.5585 BFGS: 61 16:39:12 -20.220995 0.6574 BFGS: 62 16:39:12 -20.247543 0.7485 BFGS: 63 16:39:12 -20.276233 0.8334 BFGS: 64 16:39:12 -20.306833 0.9131 BFGS: 65 16:39:12 -20.339139 0.9880 BFGS: 66 16:39:12 -20.372990 1.0584 BFGS: 67 16:39:12 -20.408250 1.1242 BFGS: 68 16:39:12 -20.444810 1.1852 BFGS: 69 16:39:12 -20.482567 1.2413 BFGS: 70 16:39:12 -20.521414 1.2920 BFGS: 71 16:39:12 -20.561226 1.3372 BFGS: 72 16:39:12 -20.601862 1.3763 BFGS: 73 16:39:12 -20.643149 1.4092 BFGS: 74 16:39:13 -20.684891 1.4354 BFGS: 75 16:39:13 -20.726866 1.4548 BFGS: 76 16:39:13 -20.768836 1.4672 BFGS: 77 16:39:13 -20.810555 1.4725 BFGS: 78 16:39:13 -20.851779 1.4707 BFGS: 79 16:39:13 -20.892277 1.4618 BFGS: 80 16:39:13 -20.931841 1.4460 BFGS: 81 16:39:13 -20.970286 1.4233 BFGS: 82 16:39:13 -21.007453 1.3937 BFGS: 83 16:39:13 -21.043207 1.3572 BFGS: 84 16:39:13 -21.077434 1.3136 BFGS: 85 16:39:13 -21.110034 1.2627 BFGS: 86 16:39:13 -21.140925 1.2037 BFGS: 87 16:39:13 -21.170049 1.1356 BFGS: 88 16:39:13 -21.197380 1.0568 BFGS: 89 16:39:13 -21.222995 0.9643 BFGS: 90 16:39:13 -21.246088 0.8590 BFGS: 91 16:39:13 -21.267037 0.7402 BFGS: 92 16:39:13 -21.287471 0.6053 BFGS: 93 16:39:13 -21.310317 0.4819 BFGS: 94 16:39:13 -21.339850 0.4567 BFGS: 95 16:39:13 -21.381158 0.3909 BFGS: 96 16:39:13 -21.405809 0.3328 BFGS: 97 16:39:13 -21.423106 0.2815 BFGS: 98 16:39:13 -21.435812 0.2314 BFGS: 99 16:39:13 -21.444384 0.1770 BFGS: 100 16:39:13 -21.448425 0.1299 BFGS: 101 16:39:13 -21.450613 0.1009 BFGS: 102 16:39:14 -21.453401 0.0625 BFGS: 103 16:39:14 -21.455070 0.0603 BFGS: 104 16:39:14 -21.455916 0.0261 BFGS: 105 16:39:14 -21.456027 0.0051 BFGS: 106 16:39:14 -21.456036 0.0015 BFGS: 107 16:39:14 -21.456037 0.0005 BFGS: 108 16:39:14 -21.456037 0.0004 BFGS: 109 16:39:14 -21.456037 0.0003 BFGS: 110 16:39:14 -21.456037 0.0002 BFGS: 111 16:39:14 -21.456037 0.0001 BFGS: 112 16:39:14 -21.456037 0.0000 BFGS: 113 16:39:14 -21.456037 0.0000 BFGS: 114 16:39:14 -21.456037 0.0000 BFGS: 115 16:39:14 -21.456037 0.0000 BFGS: 116 16:39:14 -21.456037 0.0000 Minimization converged after 116 steps. Maximum force component: 2.856785109209686e-09 eV/Angstrom Maximum stress component: 3.8991550215017235e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga'] basis = [[0.36830823 0.25 0.25 ] [0.63169177 0.75 0.75 ] [0.63169177 0.25 0.25 ] [0.36830823 0.75 0.75 ] [0.86830823 0.75 0.25 ] [0.13169177 0.25 0.75 ] [0.13169177 0.75 0.25 ] [0.86830823 0.25 0.75 ]] cellpar = Cell([[10.644731544074734, 9.016850347905935e-36, 0.0], [-5.701479063114558e-36, 2.981321835938234, 0.0], [0.0, 0.0, 5.004996032491523]]) forces = [[ 1.32906718e-09 -2.85678511e-09 0.00000000e+00] [-1.32906718e-09 2.85678511e-09 0.00000000e+00] [-1.32906718e-09 -2.85678511e-09 -2.46765356e-31] [ 1.32906718e-09 2.85678511e-09 2.46765356e-31] [ 1.32906718e-09 -2.85678511e-09 -2.46765356e-31] [-1.32906718e-09 2.85678511e-09 2.46765356e-31] [-1.32906718e-09 -2.85678511e-09 0.00000000e+00] [ 1.32906718e-09 2.85678511e-09 0.00000000e+00]] stress = [ 3.89915502e-10 -9.31753828e-11 -6.07776149e-11 0.00000000e+00 0.00000000e+00 1.21374347e-35] energy per atom = -2.682004619260157 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC8_63_g, while relaxed is A_oF8_69_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.