element(s): ['Ga'] AFLOW prototype label: A_oC8_64_f Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5397', '1.6992092', '1.0032161', '0.84397269', '0.081681897'] model name: Sim_LAMMPS_BOP_MurdickZhouWadley_2006_GaAs__SM_104202807866_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ga'] representative atom coordinates = [[0. 0.84397269 0.0816819 ]] spacegroup = 64 cell = [[4.5397, 0, 0], [0, 7.7139, 0], [0, 0, 4.5543]] ========================================= Step Time Energy fmax BFGS: 0 16:50:38 -20.523924 0.487257 BFGS: 1 16:50:38 -20.544634 0.492188 BFGS: 2 16:50:38 -20.610125 0.486550 BFGS: 3 16:50:38 -20.620001 0.457710 BFGS: 4 16:50:38 -20.645780 0.350766 BFGS: 5 16:50:38 -20.664370 0.231035 BFGS: 6 16:50:38 -20.672664 0.140404 BFGS: 7 16:50:38 -20.674700 0.123071 BFGS: 8 16:50:38 -20.677090 0.113336 BFGS: 9 16:50:38 -20.681076 0.115798 BFGS: 10 16:50:38 -20.688130 0.131391 BFGS: 11 16:50:38 -20.694932 0.148665 BFGS: 12 16:50:38 -20.699859 0.163788 BFGS: 13 16:50:38 -20.701662 0.166809 BFGS: 14 16:50:38 -20.703777 0.179300 BFGS: 15 16:50:38 -20.707922 0.183686 BFGS: 16 16:50:38 -20.714833 0.169119 BFGS: 17 16:50:38 -20.722021 0.148920 BFGS: 18 16:50:38 -20.729284 0.135917 BFGS: 19 16:50:39 -20.735401 0.098285 BFGS: 20 16:50:39 -20.738707 0.040296 BFGS: 21 16:50:39 -20.738960 0.041529 BFGS: 22 16:50:39 -20.739100 0.040119 BFGS: 23 16:50:39 -20.739192 0.042011 BFGS: 24 16:50:39 -20.739561 0.043949 BFGS: 25 16:50:39 -20.740115 0.039559 BFGS: 26 16:50:39 -20.740865 0.024246 BFGS: 27 16:50:39 -20.741307 0.012177 BFGS: 28 16:50:39 -20.741405 0.002121 BFGS: 29 16:50:39 -20.741411 0.000308 BFGS: 30 16:50:39 -20.741412 0.000036 BFGS: 31 16:50:39 -20.741412 0.000006 BFGS: 32 16:50:39 -20.741412 0.000002 BFGS: 33 16:50:39 -20.741412 0.000000 BFGS: 34 16:50:39 -20.741412 0.000000 Minimization converged after 34 steps. Maximum force component: 3.272712968682701e-10 eV/Angstrom Maximum stress component: 1.0904070165028198e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga'] basis = [[4.04605156e-35 8.37918212e-01 8.77892471e-02] [0.00000000e+00 6.62081788e-01 5.87789247e-01] [1.18841792e-33 3.37918212e-01 4.12210753e-01] [0.00000000e+00 1.62081788e-01 9.12210753e-01] [5.00000000e-01 3.37918212e-01 8.77892471e-02] [5.00000000e-01 1.62081788e-01 5.87789247e-01] [5.00000000e-01 8.37918212e-01 4.12210753e-01] [5.00000000e-01 6.62081788e-01 9.12210753e-01]] cellpar = Cell([[4.51657725134635, -1.0897674851208267e-36, 0.0], [-1.6097515148720082e-36, 7.494876041336498, 0.0], [0.0, 0.0, 4.956280679763659]]) forces = [[-1.43765225e-48 6.69359544e-12 3.27271297e-10] [ 1.43765225e-48 -6.69359544e-12 3.27271297e-10] [-1.43765225e-48 6.69359544e-12 -3.27271297e-10] [ 1.43765225e-48 -6.69359544e-12 -3.27271297e-10] [-1.43765225e-48 6.69359544e-12 3.27271297e-10] [ 1.43765225e-48 -6.69359544e-12 3.27271297e-10] [-1.43765225e-48 6.69359544e-12 -3.27271297e-10] [ 1.43765225e-48 -6.69359544e-12 -3.27271297e-10]] stress = [ 2.77204704e-11 1.09040702e-10 9.09782314e-13 0.00000000e+00 0.00000000e+00 -1.82060850e-34] energy per atom = -2.592676445706806 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0