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_001 ==== 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 15:23:51 -88.588461 3.066657 BFGS: 1 15:23:51 -89.387023 2.825725 BFGS: 2 15:23:51 -89.834969 0.997721 BFGS: 3 15:23:52 -89.865379 0.955474 BFGS: 4 15:23:52 -89.954374 0.872452 BFGS: 5 15:23:52 -90.039515 0.816323 BFGS: 6 15:23:52 -90.122770 0.864068 BFGS: 7 15:23:52 -90.204057 0.879413 BFGS: 8 15:23:52 -90.282983 0.874368 BFGS: 9 15:23:52 -90.359172 0.856218 BFGS: 10 15:23:52 -90.432349 0.829691 BFGS: 11 15:23:52 -90.502341 0.797956 BFGS: 12 15:23:52 -90.569067 0.763171 BFGS: 13 15:23:52 -90.632515 0.726816 BFGS: 14 15:23:52 -90.692724 0.689911 BFGS: 15 15:23:52 -90.749768 0.653154 BFGS: 16 15:23:52 -90.803746 0.617024 BFGS: 17 15:23:52 -90.858351 0.601648 BFGS: 18 15:23:52 -90.944342 1.032316 BFGS: 19 15:23:52 -91.042419 0.971707 BFGS: 20 15:23:52 -91.130266 0.831337 BFGS: 21 15:23:52 -91.235548 0.999598 BFGS: 22 15:23:52 -91.315757 0.455690 BFGS: 23 15:23:52 -91.344617 0.369578 BFGS: 24 15:23:52 -91.384826 0.234108 BFGS: 25 15:23:52 -91.433678 0.798622 BFGS: 26 15:23:52 -91.617998 0.227505 BFGS: 27 15:23:52 -91.616211 0.129057 BFGS: 28 15:23:52 -91.617346 0.116505 BFGS: 29 15:23:52 -91.533106 1.814430 BFGS: 30 15:23:52 -91.618724 0.100305 BFGS: 31 15:23:52 -91.619677 0.087559 BFGS: 32 15:23:52 -91.618042 0.807644 BFGS: 33 15:23:52 -91.621731 0.051702 BFGS: 34 15:23:52 -91.622352 0.034515 BFGS: 35 15:23:52 -91.622862 0.002228 BFGS: 36 15:23:52 -91.622862 0.002123 BFGS: 37 15:23:52 -91.622863 0.000061 BFGS: 38 15:23:52 -91.622863 0.000007 BFGS: 39 15:23:52 -91.622863 0.000000 BFGS: 40 15:23:52 -91.622863 0.000000 Minimization converged after 40 steps. Maximum force component: 8.7746123736461e-11 eV/Angstrom Maximum stress component: 1.9960816264964915e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 2.50000000e-01] [4.02868049e-30 2.94919881e-30 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 8.81946537e-01] [6.66666667e-01 3.33333333e-01 3.81946537e-01] [6.66666667e-01 3.33333333e-01 1.18053463e-01] [3.33333333e-01 6.66666667e-01 6.18053463e-01] [3.33333333e-01 6.66666667e-01 1.18053463e-01] [6.66666667e-01 3.33333333e-01 6.18053463e-01] [6.66666667e-01 3.33333333e-01 8.81946537e-01] [3.33333333e-01 6.66666667e-01 3.81946537e-01]] cellpar = Cell([[2.4709032437499987, -7.549935464343272e-18, 3.019730212411331e-15], [-1.2354516218749994, 2.139864979380871, -2.7714684230777167e-15], [4.3397324638898793e-14, -2.115400327913465e-14, 37.90620679226882]]) forces = [[-9.74599485e-31 5.62685275e-31 -1.52281673e-45] [-9.74599485e-31 5.62685275e-31 3.89358393e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.24866495e-31 2.07359603e-47 -3.89358393e-32] [ 1.00460252e-25 -4.89676128e-26 8.77461237e-11] [ 1.00453815e-25 -4.89665929e-26 8.77461237e-11] [-1.00460902e-25 4.89698635e-26 -8.77461237e-11] [-1.00453836e-25 4.89666281e-26 -8.77461237e-11] [ 1.00457491e-25 -4.89684568e-26 8.77461237e-11] [ 1.00455298e-25 -4.89669094e-26 8.77461237e-11] [-1.00459440e-25 4.89695822e-26 -8.77461237e-11] [-1.00458516e-25 4.89668567e-26 -8.77461237e-11]] stress = [ 1.99608163e-11 1.99608163e-11 3.55220263e-23 1.11393676e-26 -2.28523531e-26 -4.24651651e-27] energy per atom = -7.635238611225681 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0