element(s): ['C'] AFLOW prototype label: A_oP16_62_4c Parameter names: ['a', 'b/a', 'c/a', '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: ['9.0838', '0.27794535', '0.45742971', '0.80509054', '0.074368855', '0.18951676', '0.70009446', '0.5207376', '0.90843723', '0.46345886', '0.56850299'] model name: Sim_LAMMPS_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.80509054 0.25 0.07436885] [0.18951676 0.25 0.70009446] [0.5207376 0.25 0.90843723] [0.46345886 0.25 0.56850299]] spacegroup = 62 cell = [[9.0838, 0, 0], [0, 2.5248, 0], [0, 0, 4.1552]] ========================================= Step Time Energy fmax BFGS: 0 17:10:23 -111.485365 2.962037 BFGS: 1 17:10:24 -111.660585 1.976180 BFGS: 2 17:10:24 -111.740746 0.520354 BFGS: 3 17:10:24 -111.751592 0.486910 BFGS: 4 17:10:25 -111.788466 0.361741 BFGS: 5 17:10:25 -111.806584 0.317854 BFGS: 6 17:10:26 -111.818833 0.212497 BFGS: 7 17:10:26 -111.822464 0.122791 BFGS: 8 17:10:27 -111.823727 0.114882 BFGS: 9 17:10:27 -111.824836 0.101859 BFGS: 10 17:10:28 -111.826582 0.106191 BFGS: 11 17:10:28 -111.828119 0.085152 BFGS: 12 17:10:28 -111.828823 0.031985 BFGS: 13 17:10:29 -111.828973 0.028834 BFGS: 14 17:10:29 -111.829018 0.026914 BFGS: 15 17:10:29 -111.829065 0.023782 BFGS: 16 17:10:30 -111.829132 0.018276 BFGS: 17 17:10:30 -111.829226 0.021532 BFGS: 18 17:10:31 -111.829327 0.018871 BFGS: 19 17:10:32 -111.829386 0.011190 BFGS: 20 17:10:32 -111.829402 0.005992 BFGS: 21 17:10:33 -111.829405 0.005401 BFGS: 22 17:10:33 -111.829407 0.005191 BFGS: 23 17:10:33 -111.829410 0.004430 BFGS: 24 17:10:33 -111.829415 0.004307 BFGS: 25 17:10:34 -111.829419 0.002941 BFGS: 26 17:10:34 -111.829420 0.001007 BFGS: 27 17:10:35 -111.829421 0.000115 BFGS: 28 17:10:35 -111.829421 0.000009 BFGS: 29 17:10:35 -111.829421 0.000001 BFGS: 30 17:10:36 -111.829421 0.000000 BFGS: 31 17:10:36 -111.829421 0.000000 BFGS: 32 17:10:36 -111.829421 0.000000 Minimization converged after 32 steps. Maximum force component: 2.0044687897404328e-09 eV/Angstrom Maximum stress component: 2.1706101878384039e-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 = [[0.80378934 0.25 0.06102704] [0.69621066 0.75 0.56102704] [0.19621066 0.75 0.93897296] [0.30378934 0.25 0.43897296] [0.19123779 0.25 0.71090582] [0.30876221 0.75 0.21090582] [0.80876221 0.75 0.28909418] [0.69123779 0.25 0.78909418] [0.52100896 0.25 0.91481994] [0.97899104 0.75 0.41481994] [0.47899104 0.75 0.08518006] [0.02100896 0.25 0.58518006] [0.46466973 0.25 0.56705427] [0.03533027 0.75 0.06705427] [0.53533027 0.75 0.43294573] [0.96466973 0.25 0.93294573]] cellpar = Cell([[9.059583126798124, 8.931396438395397e-37, 0.0], [-2.4938840533735265e-36, 2.5539545199214015, 0.0], [0.0, 0.0, 4.182161834105012]]) forces = [[ 3.38503424e-10 -2.51839359e-31 -1.04467315e-10] [-3.38503424e-10 -1.00735744e-30 -1.04467315e-10] [-3.38503424e-10 5.03678719e-31 1.04467315e-10] [ 3.38503424e-10 1.00735744e-30 1.04467315e-10] [-1.77507009e-09 -1.74995411e-46 -1.32539601e-09] [ 1.77507009e-09 1.00735744e-30 -1.32539601e-09] [ 1.77507009e-09 -6.29598398e-32 1.32539601e-09] [-1.77507009e-09 -1.74995411e-46 1.32539601e-09] [ 4.40518409e-10 -1.00735744e-30 -2.87535940e-10] [-4.40518409e-10 2.01471487e-30 -2.87535940e-10] [-4.40518409e-10 1.00735744e-30 2.87535940e-10] [ 4.40518409e-10 4.34285385e-47 2.87535940e-10] [ 1.53735842e-09 1.51560589e-46 2.00446879e-09] [-1.53735842e-09 1.51103616e-30 2.00446879e-09] [-1.53735842e-09 1.00735744e-30 -2.00446879e-09] [ 1.53735842e-09 -1.00735744e-30 -2.00446879e-09]] stress = [ 8.95046601e-13 1.23467108e-10 -2.17061019e-10 0.00000000e+00 0.00000000e+00 -1.70470433e-32] energy per atom = -6.98933878233149 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0