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 09:44:48 -111.485365 2.962037 BFGS: 1 09:44:48 -111.660585 1.976180 BFGS: 2 09:44:48 -111.740746 0.520354 BFGS: 3 09:44:48 -111.751592 0.486910 BFGS: 4 09:44:48 -111.788466 0.361741 BFGS: 5 09:44:49 -111.806584 0.317854 BFGS: 6 09:44:49 -111.818833 0.212497 BFGS: 7 09:44:49 -111.822464 0.122791 BFGS: 8 09:44:49 -111.823727 0.114882 BFGS: 9 09:44:49 -111.824836 0.101859 BFGS: 10 09:44:49 -111.826582 0.106191 BFGS: 11 09:44:49 -111.828119 0.085152 BFGS: 12 09:44:49 -111.828823 0.031985 BFGS: 13 09:44:49 -111.828973 0.028834 BFGS: 14 09:44:49 -111.829018 0.026914 BFGS: 15 09:44:49 -111.829065 0.023782 BFGS: 16 09:44:49 -111.829132 0.018276 BFGS: 17 09:44:49 -111.829226 0.021532 BFGS: 18 09:44:50 -111.829327 0.018871 BFGS: 19 09:44:50 -111.829386 0.011190 BFGS: 20 09:44:50 -111.829402 0.005992 BFGS: 21 09:44:50 -111.829405 0.005401 BFGS: 22 09:44:50 -111.829407 0.005191 BFGS: 23 09:44:50 -111.829410 0.004430 BFGS: 24 09:44:50 -111.829415 0.004307 BFGS: 25 09:44:50 -111.829419 0.002941 BFGS: 26 09:44:50 -111.829420 0.001007 BFGS: 27 09:44:50 -111.829421 0.000115 BFGS: 28 09:44:51 -111.829421 0.000009 BFGS: 29 09:44:51 -111.829421 0.000001 BFGS: 30 09:44:51 -111.829421 0.000000 BFGS: 31 09:44:51 -111.829421 0.000000 BFGS: 32 09:44:51 -111.829421 0.000000 Minimization converged after 32 steps. Maximum force component: 2.0043949488076575e-09 eV/Angstrom Maximum stress component: 2.1706447954645333e-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, 5.556083139843767e-37, 0.0], [1.0198884041410915e-36, 2.5539545199214015, 0.0], [0.0, 0.0, 4.182161834105012]]) forces = [[ 3.38518363e-10 -5.03678719e-31 -1.04459890e-10] [-3.38518363e-10 -5.03678719e-31 -1.04459890e-10] [-3.38518363e-10 1.00735744e-30 1.04459890e-10] [ 3.38518363e-10 -5.03678719e-31 1.04459890e-10] [-1.77509213e-09 -1.00735744e-30 -1.32539649e-09] [ 1.77509213e-09 1.00735744e-30 -1.32539649e-09] [ 1.77509213e-09 -1.00735744e-30 1.32539649e-09] [-1.77509213e-09 -1.00735744e-30 1.32539649e-09] [ 4.40532884e-10 2.70171077e-47 -2.87431679e-10] [-4.40532884e-10 -2.70171077e-47 -2.87431679e-10] [-4.40532884e-10 -1.25919680e-31 2.87431679e-10] [ 4.40532884e-10 2.70171077e-47 2.87431679e-10] [ 1.53737751e-09 1.00735744e-30 2.00439495e-09] [-1.53737751e-09 -5.03678719e-31 2.00439495e-09] [-1.53737751e-09 -5.03678719e-31 -2.00439495e-09] [ 1.53737751e-09 5.03678719e-31 -2.00439495e-09]] stress = [ 8.94845892e-13 1.23469347e-10 -2.17064480e-10 0.00000000e+00 0.00000000e+00 3.56105287e-48] energy per atom = -6.989338782331493 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0