element(s): ['Si'] AFLOW prototype label: A_cI16_206_c Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.657', '0.10135586'] model name: SNAP_ZuoChenLi_2019quadratic_Si__MO_721469752060_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.10135586 0.10135586 0.10135586]] spacegroup = 206 cell = [[6.657, 0, 0], [0, 6.657, 0], [0, 0, 6.657]] ========================================= Step Time Energy fmax BFGS: 0 15:52:56 -86.469045 1.196159 BFGS: 1 15:52:56 -86.767287 0.930813 BFGS: 2 15:52:56 -87.232589 0.239755 BFGS: 3 15:52:56 -87.269339 0.194103 BFGS: 4 15:52:56 -87.272605 0.204899 BFGS: 5 15:52:56 -87.276591 0.192469 BFGS: 6 15:52:56 -87.282619 0.134694 BFGS: 7 15:52:56 -87.286898 0.052776 BFGS: 8 15:52:56 -87.288366 0.015142 BFGS: 9 15:52:56 -87.288551 0.002023 BFGS: 10 15:52:56 -87.288555 0.000317 BFGS: 11 15:52:56 -87.288555 0.000010 BFGS: 12 15:52:56 -87.288555 0.000000 BFGS: 13 15:52:56 -87.288555 0.000000 Minimization converged after 13 steps. Maximum force component: 4.395328678023377e-10 eV/Angstrom Maximum stress component: 4.674286455551075e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.10948313 0.10948313 0.10948313] [0.39051687 0.89051687 0.60948313] [0.89051687 0.60948313 0.39051687] [0.60948313 0.39051687 0.89051687] [0.60948313 0.60948313 0.60948313] [0.89051687 0.39051687 0.10948313] [0.39051687 0.10948313 0.89051687] [0.10948313 0.89051687 0.39051687] [0.89051687 0.89051687 0.89051687] [0.60948313 0.10948313 0.39051687] [0.10948313 0.39051687 0.60948313] [0.39051687 0.60948313 0.10948313] [0.39051687 0.39051687 0.39051687] [0.10948313 0.60948313 0.89051687] [0.60948313 0.89051687 0.10948313] [0.89051687 0.10948313 0.60948313]] cellpar = Cell([[6.64619460271045, 1.4953377852854714e-37, 0.0], [-5.286976737512185e-37, 6.64619460271045, 0.0], [0.0, 0.0, 6.64619460271045]]) forces = [[ 4.39532868e-10 4.39532868e-10 4.39532868e-10] [-4.39532868e-10 -4.39532868e-10 4.39532868e-10] [-4.39532868e-10 4.39532868e-10 -4.39532868e-10] [ 4.39532868e-10 -4.39532868e-10 -4.39532868e-10] [ 4.39532868e-10 4.39532868e-10 4.39532868e-10] [-4.39532868e-10 -4.39532868e-10 4.39532868e-10] [-4.39532868e-10 4.39532868e-10 -4.39532868e-10] [ 4.39532868e-10 -4.39532868e-10 -4.39532868e-10] [-4.39532868e-10 -4.39532868e-10 -4.39532868e-10] [ 4.39532868e-10 4.39532868e-10 -4.39532868e-10] [ 4.39532868e-10 -4.39532868e-10 4.39532868e-10] [-4.39532868e-10 4.39532868e-10 4.39532868e-10] [-4.39532868e-10 -4.39532868e-10 -4.39532868e-10] [ 4.39532868e-10 4.39532868e-10 -4.39532868e-10] [ 4.39532868e-10 -4.39532868e-10 4.39532868e-10] [-4.39532868e-10 4.39532868e-10 4.39532868e-10]] stress = [ 4.67428646e-11 4.67428646e-11 4.67428646e-11 0.00000000e+00 0.00000000e+00 -3.72060092e-34] energy per atom = -2.294577556610509 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0