element(s): ['Ge'] 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: ['7.0346', '0.10153438'] model name: MEAM_LAMMPS_KimShinLee_2008_Ge__MO_657096500078_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge'] representative atom coordinates = [[0.10153438 0.10153438 0.10153438]] spacegroup = 206 cell = [[7.0346, 0, 0], [0, 7.0346, 0], [0, 0, 7.0346]] ========================================= Step Time Energy fmax BFGS: 0 17:37:58 -56.224397 0.7082 BFGS: 1 17:37:58 -56.339616 0.5935 BFGS: 2 17:37:58 -56.697837 0.5625 BFGS: 3 17:37:58 -56.800732 0.5565 BFGS: 4 17:37:58 -56.849621 0.5212 BFGS: 5 17:37:58 -56.883602 0.4616 BFGS: 6 17:37:58 -56.913243 0.3811 BFGS: 7 17:37:58 -56.939647 0.2911 BFGS: 8 17:37:58 -56.966828 0.1923 BFGS: 9 17:37:58 -57.002508 0.1086 BFGS: 10 17:37:58 -57.048462 0.0697 BFGS: 11 17:37:58 -57.054262 0.0419 BFGS: 12 17:37:58 -57.055440 0.0042 BFGS: 13 17:37:58 -57.055457 0.0001 BFGS: 14 17:37:58 -57.055457 0.0000 BFGS: 15 17:37:58 -57.055457 0.0000 Minimization converged after 15 steps. Maximum force component: 1.5655832322821615e-09 eV/Angstrom Maximum stress component: 2.627369779659167e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[0.11103166 0.11103166 0.11103166] [0.38896834 0.88896834 0.61103166] [0.88896834 0.61103166 0.38896834] [0.61103166 0.38896834 0.88896834] [0.61103166 0.61103166 0.61103166] [0.88896834 0.38896834 0.11103166] [0.38896834 0.11103166 0.88896834] [0.11103166 0.88896834 0.38896834] [0.88896834 0.88896834 0.88896834] [0.61103166 0.11103166 0.38896834] [0.11103166 0.38896834 0.61103166] [0.38896834 0.61103166 0.11103166] [0.38896834 0.38896834 0.38896834] [0.11103166 0.61103166 0.88896834] [0.61103166 0.88896834 0.11103166] [0.88896834 0.11103166 0.61103166]] cellpar = Cell([[6.868324859128491, -1.2942944663074258e-37, -1.8142826390310383e-69], [4.2715662793861755e-37, 6.868324859128491, -1.2587039176456362e-38], [6.363846532202464e-73, -9.627686140794019e-32, 6.868324859128491]]) forces = [[-1.56558323e-09 -1.56558323e-09 -1.56558323e-09] [ 1.56558323e-09 1.56558323e-09 -1.56558323e-09] [ 1.56558323e-09 -1.56558323e-09 1.56558323e-09] [-1.56558323e-09 1.56558323e-09 1.56558323e-09] [-1.56558323e-09 -1.56558323e-09 -1.56558323e-09] [ 1.56558323e-09 1.56558323e-09 -1.56558323e-09] [ 1.56558323e-09 -1.56558323e-09 1.56558323e-09] [-1.56558323e-09 1.56558323e-09 1.56558323e-09] [ 1.56558323e-09 1.56558323e-09 1.56558323e-09] [-1.56558323e-09 -1.56558323e-09 1.56558323e-09] [-1.56558323e-09 1.56558323e-09 -1.56558323e-09] [ 1.56558323e-09 -1.56558323e-09 -1.56558323e-09] [ 1.56558323e-09 1.56558323e-09 1.56558323e-09] [-1.56558323e-09 -1.56558323e-09 1.56558323e-09] [-1.56558323e-09 1.56558323e-09 -1.56558323e-09] [ 1.56558323e-09 -1.56558323e-09 -1.56558323e-09]] stress = [ 2.62736978e-10 2.62736978e-10 2.62736978e-10 -7.64279376e-58 4.88347125e-66 3.48383469e-34] energy per atom = -3.565966069869064 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0