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: MEAM_LAMMPS_DoShinLee_2009_GaInN__MO_815057898706_001 ==== 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 17:08:01 -11.505091 0.577713 BFGS: 1 17:08:02 -11.511155 0.561163 BFGS: 2 17:08:02 -11.543596 0.437471 BFGS: 3 17:08:02 -11.567613 0.308275 BFGS: 4 17:08:02 -11.581987 0.390506 BFGS: 5 17:08:02 -11.587484 0.441041 BFGS: 6 17:08:02 -11.591603 0.437777 BFGS: 7 17:08:02 -11.606728 0.401936 BFGS: 8 17:08:03 -11.621381 0.359329 BFGS: 9 17:08:03 -11.635194 0.322713 BFGS: 10 17:08:03 -11.647591 0.317986 BFGS: 11 17:08:03 -11.657967 0.292445 BFGS: 12 17:08:03 -11.665654 0.230984 BFGS: 13 17:08:03 -11.669438 0.112091 BFGS: 14 17:08:03 -11.670421 0.082574 BFGS: 15 17:08:03 -11.672022 0.099001 BFGS: 16 17:08:04 -11.674039 0.115389 BFGS: 17 17:08:04 -11.676823 0.125370 BFGS: 18 17:08:04 -11.678994 0.119138 BFGS: 19 17:08:04 -11.680124 0.103505 BFGS: 20 17:08:04 -11.680466 0.095235 BFGS: 21 17:08:04 -11.681124 0.082743 BFGS: 22 17:08:04 -11.682652 0.114438 BFGS: 23 17:08:04 -11.685003 0.136201 BFGS: 24 17:08:04 -11.687342 0.130731 BFGS: 25 17:08:05 -11.689599 0.115699 BFGS: 26 17:08:05 -11.691770 0.111712 BFGS: 27 17:08:05 -11.693928 0.128526 BFGS: 28 17:08:05 -11.695917 0.149990 BFGS: 29 17:08:05 -11.698174 0.146697 BFGS: 30 17:08:05 -11.702975 0.096921 BFGS: 31 17:08:05 -11.706147 0.038077 BFGS: 32 17:08:05 -11.706531 0.011976 BFGS: 33 17:08:06 -11.706562 0.011660 BFGS: 34 17:08:06 -11.706584 0.011901 BFGS: 35 17:08:06 -11.706590 0.010998 BFGS: 36 17:08:06 -11.706598 0.010777 BFGS: 37 17:08:06 -11.706647 0.011761 BFGS: 38 17:08:06 -11.706694 0.011409 BFGS: 39 17:08:06 -11.706728 0.006369 BFGS: 40 17:08:06 -11.706736 0.001639 BFGS: 41 17:08:06 -11.706736 0.000139 BFGS: 42 17:08:07 -11.706736 0.000009 BFGS: 43 17:08:07 -11.706736 0.000001 BFGS: 44 17:08:07 -11.706736 0.000000 BFGS: 45 17:08:07 -11.706736 0.000000 Minimization converged after 45 steps. Maximum force component: 2.911606035210703e-12 eV/Angstrom Maximum stress component: 2.6540443797102313e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga'] basis = [[2.42257756e-20 9.00674727e-01 2.50000000e-01] [5.00000000e-01 4.00674727e-01 2.50000000e-01] [1.00000000e+00 9.93252734e-02 7.50000000e-01] [5.00000000e-01 5.99325273e-01 7.50000000e-01]] cellpar = Cell([[3.007939588696429, 8.141236805423195e-21, -0.025699910453547546], [-8.090564463755442e-20, 7.006722555930323, 1.3323548635541981e-17], [-2.979663932069817, 4.31776033855678e-18, 3.3351070538496863]]) forces = [[-6.99985765e-32 2.91160604e-12 5.61842924e-30] [-7.03471009e-32 2.91160604e-12 5.57763765e-30] [ 5.19835041e-32 -2.91160604e-12 -5.55708347e-30] [-3.45581056e-33 -2.91160604e-12 -5.53621251e-30]] stress = [-2.59701284e-12 2.31399346e-13 9.82022734e-13 -3.98113409e-32 -2.65404438e-12 -3.02153610e-32] energy per atom = -2.9266840355837367 =============================================== 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.