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_002 ==== 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 16:30:51 -11.505091 0.577713 BFGS: 1 16:30:51 -11.511155 0.561163 BFGS: 2 16:30:51 -11.543596 0.437471 BFGS: 3 16:30:51 -11.567613 0.308275 BFGS: 4 16:30:51 -11.581987 0.390506 BFGS: 5 16:30:51 -11.587484 0.441041 BFGS: 6 16:30:51 -11.591603 0.437777 BFGS: 7 16:30:51 -11.606728 0.401936 BFGS: 8 16:30:51 -11.621381 0.359329 BFGS: 9 16:30:51 -11.635194 0.322713 BFGS: 10 16:30:51 -11.647591 0.317986 BFGS: 11 16:30:51 -11.657967 0.292445 BFGS: 12 16:30:51 -11.665654 0.230984 BFGS: 13 16:30:51 -11.669438 0.112091 BFGS: 14 16:30:51 -11.670421 0.082574 BFGS: 15 16:30:51 -11.672022 0.099001 BFGS: 16 16:30:51 -11.674039 0.115389 BFGS: 17 16:30:51 -11.676823 0.125370 BFGS: 18 16:30:51 -11.678994 0.119138 BFGS: 19 16:30:51 -11.680124 0.103505 BFGS: 20 16:30:51 -11.680466 0.095235 BFGS: 21 16:30:51 -11.681124 0.082743 BFGS: 22 16:30:51 -11.682652 0.114438 BFGS: 23 16:30:51 -11.685003 0.136201 BFGS: 24 16:30:51 -11.687342 0.130731 BFGS: 25 16:30:51 -11.689599 0.115699 BFGS: 26 16:30:51 -11.691770 0.111712 BFGS: 27 16:30:51 -11.693928 0.128526 BFGS: 28 16:30:51 -11.695917 0.149990 BFGS: 29 16:30:51 -11.698174 0.146697 BFGS: 30 16:30:51 -11.702975 0.096921 BFGS: 31 16:30:51 -11.706147 0.038077 BFGS: 32 16:30:51 -11.706531 0.011976 BFGS: 33 16:30:51 -11.706562 0.011660 BFGS: 34 16:30:51 -11.706584 0.011901 BFGS: 35 16:30:51 -11.706590 0.010998 BFGS: 36 16:30:51 -11.706598 0.010777 BFGS: 37 16:30:51 -11.706647 0.011761 BFGS: 38 16:30:51 -11.706694 0.011409 BFGS: 39 16:30:51 -11.706728 0.006369 BFGS: 40 16:30:51 -11.706736 0.001639 BFGS: 41 16:30:51 -11.706736 0.000139 BFGS: 42 16:30:51 -11.706736 0.000009 BFGS: 43 16:30:51 -11.706736 0.000001 BFGS: 44 16:30:51 -11.706736 0.000000 BFGS: 45 16:30:51 -11.706736 0.000000 Minimization converged after 45 steps. Maximum force component: 2.91332174449108e-12 eV/Angstrom Maximum stress component: 2.6540037525288094e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga'] basis = [[1.00000000e+00 9.00674727e-01 2.50000000e-01] [5.00000000e-01 4.00674727e-01 2.50000000e-01] [2.07893926e-21 9.93252734e-02 7.50000000e-01] [5.00000000e-01 5.99325273e-01 7.50000000e-01]] cellpar = Cell([[3.007939588696428, 1.422803106804235e-20, -0.025699910453680086], [-6.295803161196299e-20, 7.006722555930321, 6.311368378590354e-18], [-2.9796639320696694, 2.269069802678375e-18, 3.3351070538498178]]) forces = [[-2.61772892e-32 2.91332174e-12 2.62420077e-30] [-4.45408859e-32 2.91332174e-12 2.64475496e-30] [ 6.29044827e-32 -2.91332174e-12 -2.66530914e-30] [ 6.29044827e-32 -2.91332174e-12 -2.66530914e-30]] stress = [-2.59679160e-12 2.31348937e-13 9.81974985e-13 -3.09784109e-32 -2.65400375e-12 -2.35089489e-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.