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 16:43:11 -127.099186 14.037111 BFGS: 1 16:43:11 -129.967754 15.550649 BFGS: 2 16:43:12 -131.623741 4.621263 BFGS: 3 16:43:12 -132.953953 5.656355 BFGS: 4 16:43:12 -134.296682 7.432411 BFGS: 5 16:43:12 -134.019199 6.724036 BFGS: 6 16:43:12 -134.807698 1.726489 BFGS: 7 16:43:13 -134.858338 0.738053 BFGS: 8 16:43:13 -134.859086 0.746730 BFGS: 9 16:43:13 -134.862951 0.572257 BFGS: 10 16:43:13 -134.865882 0.526072 BFGS: 11 16:43:14 -134.876508 0.824325 BFGS: 12 16:43:14 -134.882545 0.761089 BFGS: 13 16:43:14 -134.887408 0.881276 BFGS: 14 16:43:15 -134.892374 0.945676 BFGS: 15 16:43:15 -134.893464 0.823702 BFGS: 16 16:43:15 -134.898026 0.369041 BFGS: 17 16:43:16 -134.901265 0.358372 BFGS: 18 16:43:16 -134.903754 0.211474 BFGS: 19 16:43:16 -134.904213 0.247237 BFGS: 20 16:43:17 -134.904341 0.257175 BFGS: 21 16:43:17 -134.904463 0.265549 BFGS: 22 16:43:17 -134.904569 0.267859 BFGS: 23 16:43:18 -134.904910 0.267026 BFGS: 24 16:43:18 -134.905402 0.254581 BFGS: 25 16:43:18 -134.905957 0.224416 BFGS: 26 16:43:19 -134.906195 0.199551 BFGS: 27 16:43:19 -134.906241 0.193160 BFGS: 28 16:43:19 -134.906252 0.192853 BFGS: 29 16:43:20 -134.906257 0.193376 BFGS: 30 16:43:20 -134.906258 0.193568 BFGS: 31 16:43:20 -134.906265 0.195056 BFGS: 32 16:43:21 -134.906275 0.196278 BFGS: 33 16:43:21 -134.906310 0.198629 BFGS: 34 16:43:22 -134.906391 0.201124 BFGS: 35 16:43:22 -134.906606 0.202702 BFGS: 36 16:43:23 -134.907120 0.198514 BFGS: 37 16:43:23 -134.908236 0.176528 BFGS: 38 16:43:24 -134.910077 0.154213 BFGS: 39 16:43:24 -134.911857 0.115293 BFGS: 40 16:43:24 -134.912607 0.044183 BFGS: 41 16:43:24 -134.912720 0.007171 BFGS: 42 16:43:25 -134.912724 0.001011 BFGS: 43 16:43:25 -134.912724 0.000107 BFGS: 44 16:43:25 -134.912724 0.000038 BFGS: 45 16:43:25 -134.912724 0.000005 BFGS: 46 16:43:25 -134.912724 0.000001 BFGS: 47 16:43:26 -134.912724 0.000000 BFGS: 48 16:43:26 -134.912724 0.000000 Minimization converged after 48 steps. Maximum force component: 3.3946602027224913e-09 eV/Angstrom Maximum stress component: 4.623079965224304e-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 0.00000000e+00] [8.16038062e-01 8.33348061e-01 2.21547030e-34] [8.16038062e-01 1.66651939e-01 0.00000000e+00] [1.83961938e-01 8.33348061e-01 1.18967353e-34] [6.83961938e-01 6.66651939e-01 0.00000000e+00] [3.16038062e-01 3.33348061e-01 2.05927922e-34] [3.16038062e-01 6.66651939e-01 0.00000000e+00] [6.83961938e-01 3.33348061e-01 1.18865966e-34] [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([[4.28026963672253, 8.284275770202645e-37, 0.0], [-4.990572185763128e-35, 8.885362894628047, 0.0], [0.0, 0.0, 2.5683415808328447]]) forces = [[ 1.58037771e-09 -1.61738009e-09 6.33145083e-32] [-1.58037771e-09 1.61738009e-09 1.26629017e-31] [-1.58037771e-09 -1.61738009e-09 -9.49717624e-32] [ 1.58037771e-09 1.61738009e-09 6.33145083e-32] [ 1.58037771e-09 -1.61738009e-09 6.33145083e-32] [-1.58037771e-09 1.61738009e-09 1.26629017e-31] [-1.58037771e-09 -1.61738009e-09 -6.33145083e-32] [ 1.58037771e-09 1.61738009e-09 6.33145083e-32] [-2.89749286e-09 3.39466020e-09 0.00000000e+00] [ 2.89749286e-09 -3.39466020e-09 0.00000000e+00] [ 2.89749286e-09 3.39466020e-09 0.00000000e+00] [-2.89749286e-09 -3.39466020e-09 0.00000000e+00] [-2.89749286e-09 3.39466020e-09 0.00000000e+00] [ 2.89749286e-09 -3.39466020e-09 0.00000000e+00] [ 2.89749286e-09 3.39466020e-09 0.00000000e+00] [-2.89749286e-09 -3.39466020e-09 0.00000000e+00]] stress = [-3.12601221e-10 -4.28923667e-10 -4.62307997e-10 0.00000000e+00 0.00000000e+00 -2.07421674e-32] energy per atom = -8.323809230675748 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0