element(s): ['Cu'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.6146'] model name: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.6146, 0, 0], [0, 3.6146, 0], [0, 0, 3.6146]] ========================================= Step Time Energy fmax BFGS: 0 15:09:37 -14.060004 0.195713 BFGS: 1 15:09:37 -14.061564 0.176344 BFGS: 2 15:09:37 -14.068131 0.006269 BFGS: 3 15:09:37 -14.068139 0.000191 BFGS: 4 15:09:37 -14.068139 0.000000 BFGS: 5 15:09:37 -14.068139 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.353464461784996e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.81202749e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.589836472496425, 1.6956818350698903e-32, -3.612841278595439e-34], [1.8673959810051733e-32, 3.589836472496425, 8.757989991880749e-20], [-9.071036162507625e-34, 8.757989991880807e-20, 3.589836472496425]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-5.35346446e-13 -5.35346446e-13 -5.35346446e-13 -1.84156189e-30 -4.98161201e-36 2.27931450e-54] energy per atom = -3.5170347194880036 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0