element(s): ['C'] AFLOW prototype label: A_hP8_194_ef Parameter names: ['a', 'c/a', 'z1', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5188', '3.2978799', '0.092975226', '0.65554043'] model name: MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.09297523] [0.33333333 0.66666667 0.65554043]] spacegroup = 194 cell = [[2.5188, 0, 0], [-1.2594, 2.1813447870522, 0], [0, 0, 8.3067]] ========================================= Step Time Energy fmax BFGS: 0 21:18:03 -57.166805 1.988623 BFGS: 1 21:18:03 -57.329124 1.903642 BFGS: 2 21:18:03 -57.599847 1.751547 BFGS: 3 21:18:03 -57.850160 1.608921 BFGS: 4 21:18:03 -58.078851 1.462147 BFGS: 5 21:18:03 -58.284512 1.304361 BFGS: 6 21:18:03 -58.465242 1.136051 BFGS: 7 21:18:03 -58.620007 0.957063 BFGS: 8 21:18:03 -58.747590 0.767211 BFGS: 9 21:18:03 -58.846616 0.566251 BFGS: 10 21:18:03 -58.915567 0.354277 BFGS: 11 21:18:03 -58.952771 0.149774 BFGS: 12 21:18:03 -58.959086 0.017762 BFGS: 13 21:18:03 -58.959118 0.022860 BFGS: 14 21:18:03 -58.959151 0.026678 BFGS: 15 21:18:03 -58.959194 0.028474 BFGS: 16 21:18:03 -58.959268 0.027975 BFGS: 17 21:18:03 -58.959415 0.035131 BFGS: 18 21:18:03 -58.959652 0.041833 BFGS: 19 21:18:03 -58.959884 0.030618 BFGS: 20 21:18:03 -58.959984 0.010257 BFGS: 21 21:18:03 -58.959999 0.001332 BFGS: 22 21:18:03 -58.960000 0.000171 BFGS: 23 21:18:03 -58.960000 0.000062 BFGS: 24 21:18:03 -58.960000 0.000024 BFGS: 25 21:18:03 -58.960000 0.000003 BFGS: 26 21:18:03 -58.960000 0.000000 BFGS: 27 21:18:03 -58.960000 0.000000 BFGS: 28 21:18:03 -58.960000 0.000000 Minimization converged after 28 steps. Maximum force component: 8.725041616280963e-09 eV/Angstrom Maximum stress component: 2.0054429392779825e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 9.37500001e-02] [0.00000000e+00 0.00000000e+00 5.93750000e-01] [5.54464301e-35 0.00000000e+00 9.06250000e-01] [0.00000000e+00 4.90515439e-35 4.06250000e-01] [3.33333333e-01 6.66666667e-01 6.56250000e-01] [6.66666667e-01 3.33333333e-01 1.56250000e-01] [6.66666667e-01 3.33333333e-01 3.43750000e-01] [3.33333333e-01 6.66666667e-01 8.43750000e-01]] cellpar = Cell([[2.3511300512638407, 4.295969648415041e-18, 7.655749629979441e-37], [-1.1755650256319203, 2.0361383519954943, 1.3458313771516624e-36], [2.821208413058526e-36, 3.651122795265847e-36, 7.678758586787287]]) forces = [[-3.02903244e-45 -6.69262476e-32 -8.24354164e-09] [-1.54559548e-31 1.33852495e-31 -8.24354164e-09] [-1.73879492e-31 1.00389371e-31 8.24354164e-09] [ 1.06259690e-31 3.91986196e-45 8.24354164e-09] [ 7.72797742e-32 -4.14847188e-45 -8.72504162e-09] [ 3.86398871e-32 -6.69262476e-32 -8.72504162e-09] [-1.15919661e-31 4.14840128e-45 8.72504162e-09] [-7.72797742e-32 1.33852495e-31 8.72504162e-09]] stress = [-1.36224896e-09 -1.36224896e-09 -2.00544294e-09 3.35051133e-33 -1.47926130e-33 -7.81950862e-26] energy per atom = -7.370000000085401 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0