element(s): ['Ga'] AFLOW prototype label: A_mC4_15_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.7913', '2.9000466', '1.53656', '129.558', '0.88421875'] model name: Sim_LAMMPS_Polymorphic_BereSerra_2006_GaN__SM_518345582208_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ga'] representative atom coordinates = [[0. 0.88421875 0.25 ]] spacegroup = 15 cell = [[2.7913, 0, 0], [0, 8.0949, 0], [-2.7314882631561, 0, 3.306734471989]] ========================================= Step Time Energy fmax BFGS: 0 16:21:55 -2.508855 3.8355 BFGS: 1 16:21:55 -2.987669 3.9303 BFGS: 2 16:21:55 -3.475548 3.8904 BFGS: 3 16:21:55 -3.947009 3.6982 BFGS: 4 16:21:55 -4.372801 3.3563 BFGS: 5 16:21:55 -4.728160 2.8858 BFGS: 6 16:21:55 -4.999886 2.3161 BFGS: 7 16:21:55 -5.187868 1.6756 BFGS: 8 16:21:55 -5.301783 0.9891 BFGS: 9 16:21:55 -5.357763 0.5046 BFGS: 10 16:21:55 -5.377925 0.6184 BFGS: 11 16:21:55 -5.394462 0.4351 BFGS: 12 16:21:55 -5.399386 0.1858 BFGS: 13 16:21:55 -5.400173 0.0942 BFGS: 14 16:21:55 -5.400809 0.1093 BFGS: 15 16:21:56 -5.402444 0.1574 BFGS: 16 16:21:56 -5.404634 0.1817 BFGS: 17 16:21:56 -5.406667 0.1540 BFGS: 18 16:21:56 -5.407438 0.1079 BFGS: 19 16:21:56 -5.407999 0.1360 BFGS: 20 16:21:56 -5.409601 0.2447 BFGS: 21 16:21:56 -5.412967 0.4250 BFGS: 22 16:21:56 -5.419119 0.6290 BFGS: 23 16:21:56 -5.428451 0.7771 BFGS: 24 16:21:56 -5.439318 0.8764 BFGS: 25 16:21:56 -5.451203 0.9544 BFGS: 26 16:21:56 -5.463909 1.0072 BFGS: 27 16:21:56 -5.477128 1.0492 BFGS: 28 16:21:56 -5.491030 1.0455 BFGS: 29 16:21:56 -5.504822 1.0624 BFGS: 30 16:21:56 -5.519515 1.0051 BFGS: 31 16:21:56 -5.534106 0.9552 BFGS: 32 16:21:56 -5.551549 0.8296 BFGS: 33 16:21:56 -5.571724 0.5353 BFGS: 34 16:21:56 -5.583953 0.0872 BFGS: 35 16:21:56 -5.584709 0.0188 BFGS: 36 16:21:56 -5.584773 0.0080 BFGS: 37 16:21:56 -5.584776 0.0047 BFGS: 38 16:21:56 -5.584777 0.0047 BFGS: 39 16:21:56 -5.584779 0.0057 BFGS: 40 16:21:56 -5.584788 0.0129 BFGS: 41 16:21:56 -5.584806 0.0209 BFGS: 42 16:21:56 -5.584836 0.0261 BFGS: 43 16:21:56 -5.584864 0.0197 BFGS: 44 16:21:56 -5.584876 0.0070 BFGS: 45 16:21:56 -5.584878 0.0009 BFGS: 46 16:21:56 -5.584878 0.0000 BFGS: 47 16:21:56 -5.584878 0.0000 BFGS: 48 16:21:56 -5.584878 0.0000 BFGS: 49 16:21:56 -5.584878 0.0000 Minimization converged after 49 steps. Maximum force component: 2.984024971564024e-10 eV/Angstrom Maximum stress component: 1.0952106277338106e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga'] basis = [[1. 0.88155177 0.25 ] [0.5 0.38155177 0.25 ] [1. 0.11844823 0.75 ] [0.5 0.61844823 0.75 ]] cellpar = Cell([[2.5087057900475904, -5.363383974127774e-19, -0.025098072240270632], [-1.6346696445886682e-18, 8.325542004840033, 7.825389784193353e-18], [-2.4827766289107847, 3.779458090201838e-18, 2.6165977538264937]]) forces = [[ 5.86201219e-29 -2.98402497e-10 -2.80508388e-28] [ 5.86201219e-29 -2.98402497e-10 -2.80508388e-28] [-5.86254366e-29 2.98402497e-10 2.80508441e-28] [-5.86470589e-29 2.98402497e-10 2.80520637e-28]] stress = [ 1.29114217e-11 7.57812627e-11 1.09521063e-10 -7.40321339e-29 -1.07146181e-11 -1.13936592e-28] energy per atom = -1.396219402330975 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC4_15_e, while relaxed is A_oC4_63_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.