element(s): ['C'] AFLOW prototype label: A_cI8_214_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1243'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.125 0.125 0.125]] spacegroup = 214 cell = [[4.1243, 0, 0], [0, 4.1243, 0], [0, 0, 4.1243]] ========================================= Step Time Energy fmax BFGS: 0 17:24:05 -92.874992 7.870766 BFGS: 1 17:24:05 -93.860293 5.318361 BFGS: 2 17:24:06 -94.485226 3.060586 BFGS: 3 17:24:06 -94.791691 1.067364 BFGS: 4 17:24:06 -94.838103 0.099257 BFGS: 5 17:24:06 -94.838526 0.003694 BFGS: 6 17:24:06 -94.838527 0.000013 BFGS: 7 17:24:06 -94.838527 0.000000 Minimization converged after 7 steps. Maximum force component: 4.435401131274757e-30 eV/Angstrom Maximum stress component: 2.0123876512057062e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.125 0.125 0.125] [0.375 0.875 0.625] [0.875 0.625 0.375] [0.625 0.375 0.875] [0.875 0.375 0.125] [0.625 0.625 0.625] [0.375 0.125 0.875] [0.125 0.875 0.375]] cellpar = Cell([[4.21690417973506, 9.040306922013688e-33, -2.3777288329719846e-33], [-2.2340918166892854e-33, 4.21690417973506, -4.306041939052441e-18], [1.6168762046981395e-33, -4.30604193905244e-18, 4.21690417973506]]) forces = [[ 1.24745657e-30 8.31637712e-31 5.54425141e-31] [-1.66327542e-30 -4.15818856e-30 9.70243997e-31] [ 1.57664650e-30 7.27682998e-31 1.24745657e-30] [-2.77212571e-31 1.17815343e-30 -1.66327542e-30] [ 4.43540113e-30 1.66327542e-30 4.50470427e-31] [-2.42560999e-31 1.66327542e-30 1.66327542e-30] [ 3.46515713e-30 4.85121999e-31 6.23728284e-31] [ 5.54425141e-31 -1.62862385e-30 1.66327542e-30]] stress = [-2.01238765e-10 -2.01238765e-10 -2.01238765e-10 -6.89040500e-28 -1.04592612e-59 -4.23259520e-59] energy per atom = -11.854815881605303 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0