element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: EDIP_LAMMPS_Marks_2000_C__MO_374144505645_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 16:21:52 -110.286505 2.146738 BFGS: 1 16:21:52 -110.492948 1.297855 BFGS: 2 16:21:52 -110.578492 0.723432 BFGS: 3 16:21:53 -110.601553 0.665883 BFGS: 4 16:21:53 -110.648271 0.536897 BFGS: 5 16:21:53 -110.697490 0.551689 BFGS: 6 16:21:53 -110.738967 0.453990 BFGS: 7 16:21:53 -110.767591 0.289492 BFGS: 8 16:21:53 -110.777883 0.074419 BFGS: 9 16:21:53 -110.778223 0.031848 BFGS: 10 16:21:53 -110.778318 0.030909 BFGS: 11 16:21:53 -110.778376 0.030326 BFGS: 12 16:21:53 -110.778506 0.030508 BFGS: 13 16:21:53 -110.778729 0.029076 BFGS: 14 16:21:53 -110.778953 0.027627 BFGS: 15 16:21:53 -110.779066 0.014960 BFGS: 16 16:21:53 -110.779089 0.005790 BFGS: 17 16:21:53 -110.779092 0.005636 BFGS: 18 16:21:54 -110.779094 0.005330 BFGS: 19 16:21:54 -110.779097 0.004601 BFGS: 20 16:21:54 -110.779102 0.006013 BFGS: 21 16:21:54 -110.779108 0.006356 BFGS: 22 16:21:54 -110.779113 0.003706 BFGS: 23 16:21:55 -110.779114 0.001443 BFGS: 24 16:21:55 -110.779114 0.001129 BFGS: 25 16:21:55 -110.779114 0.000993 BFGS: 26 16:21:55 -110.779114 0.000912 BFGS: 27 16:21:56 -110.779114 0.000913 BFGS: 28 16:21:56 -110.779115 0.000645 BFGS: 29 16:21:56 -110.779115 0.000299 BFGS: 30 16:21:56 -110.779115 0.000070 BFGS: 31 16:21:56 -110.779115 0.000009 BFGS: 32 16:21:56 -110.779115 0.000001 BFGS: 33 16:21:57 -110.779115 0.000000 BFGS: 34 16:21:57 -110.779115 0.000000 BFGS: 35 16:21:57 -110.779115 0.000000 Minimization converged after 35 steps. Maximum force component: 5.600899507928332e-09 eV/Angstrom Maximum stress component: 9.28450766181491e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.05659552 0. 0.12401761] [0.94340448 0. 0.87598239] [0.55659552 0.5 0.12401761] [0.44340448 0.5 0.87598239] [0.55771109 0. 0.34415632] [0.44228891 0. 0.65584368] [0.05771109 0.5 0.34415632] [0.94228891 0.5 0.65584368] [0.21336711 0. 0.94042135] [0.78663289 0. 0.05957865] [0.71336711 0.5 0.94042135] [0.28663289 0.5 0.05957865] [0.72657937 0. 0.41793994] [0.27342063 0. 0.58206006] [0.22657937 0.5 0.41793994] [0.77342063 0.5 0.58206006]] cellpar = Cell([[9.335487256188646, -2.517392608138926e-19, -0.06798164501265258], [-7.006852928304786e-20, 2.5487123359406283, 9.34923486021561e-19], [0.48516760578683343, 1.5116693801722903e-18, 4.1774664859291155]]) forces = [[ 2.75946959e-09 7.88446973e-29 4.00146550e-10] [-2.75946959e-09 -7.88446973e-29 -4.00146550e-10] [ 2.75946959e-09 7.88446973e-29 4.00146550e-10] [-2.75946959e-09 -7.88446973e-29 -4.00146550e-10] [ 3.13607317e-09 1.96633162e-27 5.60089951e-09] [-3.13607317e-09 -1.96620596e-27 -5.60089951e-09] [ 3.13607317e-09 1.96626879e-27 5.60089951e-09] [-3.13607317e-09 -1.96620596e-27 -5.60089951e-09] [ 3.08073707e-10 -4.45485415e-28 -1.20033308e-09] [-3.08073707e-10 4.45234093e-28 1.20033308e-09] [ 3.08073707e-10 -4.45485415e-28 -1.20033308e-09] [-3.08073707e-10 4.45234093e-28 1.20033308e-09] [-2.87884163e-09 8.03996833e-29 2.85575693e-11] [ 2.87884163e-09 -8.03996833e-29 -2.85575693e-11] [-2.87884163e-09 8.09023281e-29 2.85575693e-11] [ 2.87884163e-09 -8.03996833e-29 -2.85575693e-11]] stress = [2.41268218e-10 9.28450766e-10 1.22268560e-10 2.70523075e-30 9.38594083e-11 4.74491045e-30] energy per atom = -6.923694680038868 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0