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 15:31:03 -2.508855 3.835526 BFGS: 1 15:31:03 -2.987669 3.930327 BFGS: 2 15:31:03 -3.475548 3.890416 BFGS: 3 15:31:03 -3.947009 3.698176 BFGS: 4 15:31:03 -4.372801 3.356313 BFGS: 5 15:31:03 -4.728160 2.885812 BFGS: 6 15:31:03 -4.999886 2.316149 BFGS: 7 15:31:04 -5.187868 1.675636 BFGS: 8 15:31:04 -5.301783 0.989109 BFGS: 9 15:31:04 -5.357763 0.504635 BFGS: 10 15:31:04 -5.377925 0.618439 BFGS: 11 15:31:04 -5.394462 0.435106 BFGS: 12 15:31:04 -5.399386 0.185802 BFGS: 13 15:31:04 -5.400173 0.094246 BFGS: 14 15:31:04 -5.400809 0.109306 BFGS: 15 15:31:04 -5.402444 0.157425 BFGS: 16 15:31:04 -5.404634 0.181732 BFGS: 17 15:31:04 -5.406667 0.153970 BFGS: 18 15:31:04 -5.407438 0.107917 BFGS: 19 15:31:04 -5.407999 0.136020 BFGS: 20 15:31:04 -5.409601 0.244658 BFGS: 21 15:31:04 -5.412967 0.424987 BFGS: 22 15:31:04 -5.419119 0.628953 BFGS: 23 15:31:04 -5.428451 0.777120 BFGS: 24 15:31:04 -5.439318 0.876410 BFGS: 25 15:31:04 -5.451203 0.954398 BFGS: 26 15:31:04 -5.463909 1.007203 BFGS: 27 15:31:04 -5.477128 1.049234 BFGS: 28 15:31:04 -5.491030 1.045536 BFGS: 29 15:31:04 -5.504822 1.062370 BFGS: 30 15:31:04 -5.519515 1.005086 BFGS: 31 15:31:04 -5.534106 0.955162 BFGS: 32 15:31:05 -5.551549 0.829571 BFGS: 33 15:31:05 -5.571724 0.535301 BFGS: 34 15:31:05 -5.583953 0.087236 BFGS: 35 15:31:05 -5.584709 0.018794 BFGS: 36 15:31:05 -5.584773 0.008011 BFGS: 37 15:31:05 -5.584776 0.004693 BFGS: 38 15:31:05 -5.584777 0.004711 BFGS: 39 15:31:05 -5.584779 0.005691 BFGS: 40 15:31:05 -5.584788 0.012895 BFGS: 41 15:31:05 -5.584806 0.020947 BFGS: 42 15:31:05 -5.584836 0.026112 BFGS: 43 15:31:05 -5.584864 0.019714 BFGS: 44 15:31:05 -5.584876 0.007015 BFGS: 45 15:31:05 -5.584878 0.000863 BFGS: 46 15:31:05 -5.584878 0.000029 BFGS: 47 15:31:05 -5.584878 0.000007 BFGS: 48 15:31:05 -5.584878 0.000000 BFGS: 49 15:31:05 -5.584878 0.000000 Minimization converged after 49 steps. Maximum force component: 2.98390256947556e-10 eV/Angstrom Maximum stress component: 1.0952091057275541e-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([[2.508705790047592, -3.3707208249912885e-19, -0.025098072240114074], [-1.1954491594264275e-18, 8.325542004840027, -6.543874840619147e-19], [-2.482776628910945, 1.5165147528653582e-18, 2.6165977538263396]]) forces = [[ 4.28912083e-29 -2.98390257e-10 2.34050919e-29] [ 4.28606057e-29 -2.98390257e-10 2.34373440e-29] [-4.27840993e-29 2.98390257e-10 -2.35179741e-29] [-4.28147019e-29 2.98390257e-10 -2.34857220e-29]] stress = [ 1.29114744e-11 7.57810494e-11 1.09520911e-10 -1.68809134e-26 -1.07145976e-11 -8.33226448e-29] energy per atom = -1.3962194023309753 =============================================== 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.