element(s): ['C'] AFLOW prototype label: A_hP12_194_bc2f Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4678', '13.950077', '0.86916696', '0.13083843'] model name: MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.86916696] [0.33333333 0.66666667 0.13083843]] spacegroup = 194 cell = [[2.4678, 0, 0], [-1.2339, 2.1371774914592, 0], [0, 0, 34.426]] ========================================= Step Time Energy fmax BFGS: 0 17:44:45 -88.588461 3.066657 BFGS: 1 17:44:45 -89.387023 2.825725 BFGS: 2 17:44:45 -89.834969 0.997721 BFGS: 3 17:44:45 -89.865379 0.955474 BFGS: 4 17:44:45 -89.954374 0.872452 BFGS: 5 17:44:45 -90.039515 0.816323 BFGS: 6 17:44:45 -90.122770 0.864068 BFGS: 7 17:44:45 -90.204057 0.879413 BFGS: 8 17:44:45 -90.282983 0.874368 BFGS: 9 17:44:45 -90.359172 0.856218 BFGS: 10 17:44:45 -90.432349 0.829691 BFGS: 11 17:44:45 -90.502341 0.797956 BFGS: 12 17:44:45 -90.569067 0.763171 BFGS: 13 17:44:45 -90.632515 0.726816 BFGS: 14 17:44:45 -90.692724 0.689911 BFGS: 15 17:44:45 -90.749768 0.653154 BFGS: 16 17:44:45 -90.803746 0.617024 BFGS: 17 17:44:45 -90.858351 0.601648 BFGS: 18 17:44:45 -90.944342 1.032316 BFGS: 19 17:44:45 -91.042419 0.971707 BFGS: 20 17:44:45 -91.130266 0.831337 BFGS: 21 17:44:45 -91.235548 0.999598 BFGS: 22 17:44:45 -91.315757 0.455690 BFGS: 23 17:44:45 -91.344617 0.369578 BFGS: 24 17:44:45 -91.384826 0.234108 BFGS: 25 17:44:45 -91.433678 0.798622 BFGS: 26 17:44:45 -91.617998 0.227505 BFGS: 27 17:44:46 -91.616211 0.129057 BFGS: 28 17:44:46 -91.617346 0.116505 BFGS: 29 17:44:46 -91.533106 1.814430 BFGS: 30 17:44:46 -91.618724 0.100305 BFGS: 31 17:44:46 -91.619677 0.087559 BFGS: 32 17:44:46 -91.618042 0.807644 BFGS: 33 17:44:46 -91.621731 0.051702 BFGS: 34 17:44:46 -91.622352 0.034515 BFGS: 35 17:44:46 -91.622862 0.002228 BFGS: 36 17:44:46 -91.622862 0.002123 BFGS: 37 17:44:46 -91.622863 0.000061 BFGS: 38 17:44:46 -91.622863 0.000007 BFGS: 39 17:44:46 -91.622863 0.000000 BFGS: 40 17:44:46 -91.622863 0.000000 Minimization converged after 40 steps. Maximum force component: 8.774770100002319e-11 eV/Angstrom Maximum stress component: 1.9960464101612053e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0. 0. 0.25 ] [0. 0. 0.75 ] [0.33333333 0.66666667 0.25 ] [0.66666667 0.33333333 0.75 ] [0.33333333 0.66666667 0.88194654] [0.66666667 0.33333333 0.38194654] [0.66666667 0.33333333 0.11805346] [0.33333333 0.66666667 0.61805346] [0.33333333 0.66666667 0.11805346] [0.66666667 0.33333333 0.61805346] [0.66666667 0.33333333 0.88194654] [0.33333333 0.66666667 0.38194654]] cellpar = Cell([[2.470903243749998, 6.930446972341556e-18, 2.144528374921806e-15], [-1.235451621874999, 2.1398649793808713, -2.1260767527381183e-15], [3.225500817960255e-14, -1.832990383263296e-14, 37.90620679226828]]) forces = [[ 1.78676572e-30 -8.44027912e-31 1.94679197e-32] [-1.94919897e-30 5.62685275e-31 -1.94679197e-32] [ 1.65655696e-47 -9.41389618e-48 1.94679197e-32] [-1.65655696e-47 9.41389618e-48 -1.94679197e-32] [ 7.46648908e-26 -4.24316505e-26 8.77477010e-11] [ 7.46652969e-26 -4.24312285e-26 8.77477010e-11] [-7.46649720e-26 4.24317912e-26 -8.77477010e-11] [-7.46659466e-26 4.24323538e-26 -8.77477010e-11] [ 7.46651345e-26 -4.24309471e-26 8.77477010e-11] [ 7.46672461e-26 -4.24312285e-26 8.77477010e-11] [-7.46650533e-26 4.24308065e-26 -8.77477010e-11] [-7.46659466e-26 4.24312285e-26 -8.77477010e-11]] stress = [ 1.99604641e-11 1.99604641e-11 3.55277895e-23 9.65207071e-27 -1.69846837e-26 8.97258066e-27] energy per atom = -7.63523861122568 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0