element(s): ['C'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5124', '1.6642254', '0.062750617'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.33333333 0.66666667 0.06275062]] spacegroup = 194 cell = [[2.5124, 0, 0], [-1.2562, 2.175802224468, 0], [0, 0, 4.1812]] ========================================= Step Time Energy fmax BFGS: 0 14:31:35 -33.604657 8.368624 BFGS: 1 14:31:35 -34.778376 8.470166 BFGS: 2 14:31:36 -34.676624 2.426031 BFGS: 3 14:31:36 -34.733668 2.195017 BFGS: 4 14:31:36 -34.791431 2.139607 BFGS: 5 14:31:36 -34.918369 4.972461 BFGS: 6 14:31:36 -33.025970 12.571064 BFGS: 7 14:31:36 -34.931566 5.527695 BFGS: 8 14:31:36 -34.832805 1.998964 BFGS: 9 14:31:36 -34.863339 2.557638 BFGS: 10 14:31:36 -34.671852 8.961406 BFGS: 11 14:31:36 -34.932356 4.858586 BFGS: 12 14:31:36 -35.031845 0.648128 BFGS: 13 14:31:36 -35.034281 0.513230 BFGS: 14 14:31:36 -35.040517 0.271330 BFGS: 15 14:31:37 -35.041330 0.130988 BFGS: 16 14:31:37 -35.041763 0.181417 BFGS: 17 14:31:37 -35.042420 0.159914 BFGS: 18 14:31:37 -35.042691 0.055965 BFGS: 19 14:31:37 -35.042737 0.007096 BFGS: 20 14:31:37 -35.042739 0.000548 BFGS: 21 14:31:37 -35.042739 0.000061 BFGS: 22 14:31:37 -35.042739 0.000004 BFGS: 23 14:31:37 -35.042739 0.000000 BFGS: 24 14:31:37 -35.042739 0.000000 Minimization converged after 24 steps. Maximum force component: 1.9073938005865417e-10 eV/Angstrom Maximum stress component: 1.528146492709049e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C'] basis = [[0.33333333 0.66666667 0.06330937] [0.66666666 0.33333334 0.56330937] [0.66666666 0.33333334 0.93669063] [0.33333333 0.66666667 0.43669063]] cellpar = Cell([[2.562202368920991, 5.1393641815274385e-20, 5.5934557653861125e-36], [-1.2811011844604956, 2.2189323411222492, 1.646418769470886e-36], [8.801405047456343e-36, 1.0455000518643201e-34, 4.2116247211790565]]) forces = [[ 8.42175533e-31 2.91738163e-31 -1.90739380e-10] [-8.55334526e-32 -1.43589877e-31 -1.90739380e-10] [-1.68435107e-31 2.91738163e-31 1.90739380e-10] [-7.57957980e-31 4.37607244e-31 1.90739380e-10]] stress = [ 1.42949896e-09 1.42949896e-09 1.52814649e-09 7.03437410e-33 2.34820127e-44 -5.13829099e-25] energy per atom = -8.65779322442263 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0