element(s): ['Si'] 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: ['3.868'] model name: SNAP_ZuoChenLi_2019quadratic_Si__MO_721469752060_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.868, 0, 0], [0, 3.868, 0], [0, 0, 3.868]] ========================================= Step Time Energy fmax BFGS: 0 16:41:09 -19.828985 0.180373 BFGS: 1 16:41:09 -19.830315 0.164099 BFGS: 2 16:41:09 -19.839652 0.113953 BFGS: 3 16:41:09 -19.897916 0.884601 BFGS: 4 16:41:09 -20.173487 2.987929 BFGS: 5 16:41:09 -20.828115 5.736020 BFGS: 6 16:41:09 -21.848933 7.571760 BFGS: 7 16:41:09 -22.967410 6.784709 BFGS: 8 16:41:09 -23.695706 2.256289 BFGS: 9 16:41:09 -23.729991 1.503621 BFGS: 10 16:41:09 -23.750301 0.118518 BFGS: 11 16:41:10 -23.750436 0.005306 BFGS: 12 16:41:10 -23.750437 0.000021 BFGS: 13 16:41:10 -23.750437 0.000000 Minimization converged after 13 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.9466332009141896e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.87106192e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.17921413e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.535090782863922, -4.97518892523819e-33, 2.7730875804774437e-33], [-7.199342406445083e-33, 3.535090782863922, -2.1551192742001838e-17], [-3.029066994149668e-33, -2.1551192742001822e-17, 3.5350907828639224]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 2.94663320e-10 2.94663320e-10 2.94663320e-10 1.60115741e-27 1.24317840e-33 -1.51050694e-51] energy per atom = -2.7766520396462395 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0