element(s): ['Ca'] AFLOW prototype label: A_hP1_191_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7384', '0.93031778'] model name: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ca__MO_887105884651_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca'] representative atom coordinates = [[0 0 0]] spacegroup = 191 cell = [[3.7384, 0, 0], [-1.8692, 3.2375493695077, 0], [0, 0, 3.4779]] ========================================= Step Time Energy fmax BFGS: 0 17:51:14 -1.496524 0.675224 BFGS: 1 17:51:14 -1.507318 0.584304 BFGS: 2 17:51:14 -1.526619 0.115669 BFGS: 3 17:51:14 -1.527168 0.037597 BFGS: 4 17:51:14 -1.527202 0.015266 BFGS: 5 17:51:14 -1.527214 0.011317 BFGS: 6 17:51:14 -1.527223 0.002037 BFGS: 7 17:51:14 -1.527224 0.000576 BFGS: 8 17:51:14 -1.527224 0.000036 BFGS: 9 17:51:14 -1.527224 0.000001 BFGS: 10 17:51:15 -1.527224 0.000000 BFGS: 11 17:51:15 -1.527224 0.000000 Minimization converged after 11 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 7.955386793389473e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca'] basis = [[0. 0. 0.]] cellpar = Cell([[3.861121853290748, 1.2038894780112214e-17, -1.7883268569747157e-38], [-1.930560926645374, 3.3438296120570405, -1.0074587347257878e-37], [1.2641229392191143e-35, 1.0423196436597172e-35, 3.6532130802928826]]) forces = [[0. 0. 0.]] stress = [ 7.95538679e-12 7.95538679e-12 3.80404713e-12 -1.31266577e-47 -2.42380642e-47 -4.81219665e-27] energy per atom = -1.527223769851805 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0