element(s): ['C'] AFLOW prototype label: A_oC16_65_pq Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2547', '2.0610619', '0.59089948', '0.18519352', '0.16660457', '0.18446938', '0.41082374'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.18519352 0.16660457 0. ] [0.18446938 0.41082374 0.5 ]] spacegroup = 65 cell = [[4.2547, 0, 0], [0, 8.7692, 0], [0, 0, 2.5141]] ========================================= Step Time Energy fmax BFGS: 0 09:39:51 -127.099186 14.037111 BFGS: 1 09:39:51 -129.967754 15.550649 BFGS: 2 09:39:51 -131.623741 4.621263 BFGS: 3 09:39:52 -132.953953 5.656355 BFGS: 4 09:39:52 -134.296682 7.432411 BFGS: 5 09:39:52 -134.019199 6.724036 BFGS: 6 09:39:52 -134.807698 1.726489 BFGS: 7 09:39:52 -134.858338 0.738053 BFGS: 8 09:39:52 -134.859086 0.746730 BFGS: 9 09:39:52 -134.862951 0.572257 BFGS: 10 09:39:52 -134.865882 0.526072 BFGS: 11 09:39:52 -134.876508 0.824325 BFGS: 12 09:39:53 -134.882545 0.761089 BFGS: 13 09:39:53 -134.887408 0.881276 BFGS: 14 09:39:53 -134.892374 0.945676 BFGS: 15 09:39:53 -134.893464 0.823702 BFGS: 16 09:39:53 -134.898026 0.369041 BFGS: 17 09:39:53 -134.901265 0.358372 BFGS: 18 09:39:53 -134.903754 0.211474 BFGS: 19 09:39:53 -134.904213 0.247237 BFGS: 20 09:39:54 -134.904341 0.257175 BFGS: 21 09:39:54 -134.904463 0.265549 BFGS: 22 09:39:54 -134.904569 0.267859 BFGS: 23 09:39:54 -134.904910 0.267026 BFGS: 24 09:39:54 -134.905402 0.254581 BFGS: 25 09:39:54 -134.905957 0.224416 BFGS: 26 09:39:54 -134.906195 0.199551 BFGS: 27 09:39:54 -134.906241 0.193160 BFGS: 28 09:39:54 -134.906252 0.192853 BFGS: 29 09:39:55 -134.906257 0.193376 BFGS: 30 09:39:55 -134.906258 0.193568 BFGS: 31 09:39:55 -134.906265 0.195056 BFGS: 32 09:39:55 -134.906275 0.196278 BFGS: 33 09:39:55 -134.906310 0.198629 BFGS: 34 09:39:55 -134.906391 0.201124 BFGS: 35 09:39:55 -134.906606 0.202702 BFGS: 36 09:39:56 -134.907120 0.198514 BFGS: 37 09:39:56 -134.908236 0.176528 BFGS: 38 09:39:56 -134.910077 0.154213 BFGS: 39 09:39:56 -134.911857 0.115293 BFGS: 40 09:39:56 -134.912607 0.044183 BFGS: 41 09:39:56 -134.912720 0.007171 BFGS: 42 09:39:56 -134.912724 0.001011 BFGS: 43 09:39:57 -134.912724 0.000107 BFGS: 44 09:39:57 -134.912724 0.000038 BFGS: 45 09:39:57 -134.912724 0.000005 BFGS: 46 09:39:57 -134.912724 0.000001 BFGS: 47 09:39:58 -134.912724 0.000000 BFGS: 48 09:39:58 -134.912724 0.000000 Minimization converged after 48 steps. Maximum force component: 3.394733133116113e-09 eV/Angstrom Maximum stress component: 4.622936950242275e-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 = [[1.83961938e-01 1.66651939e-01 9.78764352e-35] [8.16038062e-01 8.33348061e-01 0.00000000e+00] [8.16038062e-01 1.66651939e-01 1.72746255e-34] [1.83961938e-01 8.33348061e-01 0.00000000e+00] [6.83961938e-01 6.66651939e-01 1.29295281e-34] [3.16038062e-01 3.33348061e-01 0.00000000e+00] [3.16038062e-01 6.66651939e-01 1.88249554e-34] [6.83961938e-01 3.33348061e-01 0.00000000e+00] [1.87533072e-01 4.10239486e-01 5.00000000e-01] [8.12466928e-01 5.89760514e-01 5.00000000e-01] [8.12466928e-01 4.10239486e-01 5.00000000e-01] [1.87533072e-01 5.89760514e-01 5.00000000e-01] [6.87533072e-01 9.10239486e-01 5.00000000e-01] [3.12466928e-01 8.97605141e-02 5.00000000e-01] [3.12466928e-01 9.10239486e-01 5.00000000e-01] [6.87533072e-01 8.97605141e-02 5.00000000e-01]] cellpar = Cell([[4.2802696367225295, 1.927837348095624e-36, 0.0], [-1.5959822511185655e-35, 8.885362894628049, 0.0], [0.0, 0.0, 2.5683415808328447]]) forces = [[ 1.58043381e-09 -1.61748611e-09 -3.16572541e-32] [-1.58043381e-09 1.61748611e-09 0.00000000e+00] [-1.58043381e-09 -1.61748611e-09 -6.33145083e-32] [ 1.58043381e-09 1.61748611e-09 0.00000000e+00] [ 1.58043381e-09 -1.61748611e-09 0.00000000e+00] [-1.58043381e-09 1.61748611e-09 0.00000000e+00] [-1.58043381e-09 -1.61748611e-09 0.00000000e+00] [ 1.58043381e-09 1.61748611e-09 0.00000000e+00] [-2.89758356e-09 3.39473313e-09 -1.26629017e-31] [ 2.89758356e-09 -3.39473313e-09 0.00000000e+00] [ 2.89758356e-09 3.39473313e-09 0.00000000e+00] [-2.89758356e-09 -3.39473313e-09 1.26629017e-31] [-2.89758356e-09 3.39473313e-09 -1.26629017e-31] [ 2.89758356e-09 -3.39473313e-09 6.33145083e-32] [ 2.89758356e-09 3.39473313e-09 0.00000000e+00] [-2.89758356e-09 -3.39473313e-09 9.49717624e-32]] stress = [-3.12590884e-10 -4.28910004e-10 -4.62293695e-10 0.00000000e+00 0.00000000e+00 4.14843348e-32] energy per atom = -8.323809230675757 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0