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: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_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 15:20:05 -110.413579 2.4363 BFGS: 1 15:20:05 -110.494617 2.2528 BFGS: 2 15:20:05 -110.606404 0.5722 BFGS: 3 15:20:05 -110.623340 0.5337 BFGS: 4 15:20:05 -110.669306 0.3881 BFGS: 5 15:20:05 -110.690431 0.2816 BFGS: 6 15:20:05 -110.698363 0.2213 BFGS: 7 15:20:05 -110.700993 0.1956 BFGS: 8 15:20:05 -110.704003 0.1611 BFGS: 9 15:20:06 -110.708018 0.1858 BFGS: 10 15:20:06 -110.711584 0.1473 BFGS: 11 15:20:06 -110.712860 0.0535 BFGS: 12 15:20:06 -110.713019 0.0140 BFGS: 13 15:20:06 -110.713031 0.0125 BFGS: 14 15:20:06 -110.713038 0.0113 BFGS: 15 15:20:06 -110.713059 0.0074 BFGS: 16 15:20:06 -110.713081 0.0060 BFGS: 17 15:20:06 -110.713095 0.0038 BFGS: 18 15:20:06 -110.713098 0.0011 BFGS: 19 15:20:06 -110.713098 0.0002 BFGS: 20 15:20:06 -110.713098 0.0001 BFGS: 21 15:20:06 -110.713098 0.0000 BFGS: 22 15:20:07 -110.713098 0.0000 BFGS: 23 15:20:07 -110.713098 0.0000 BFGS: 24 15:20:07 -110.713098 0.0000 BFGS: 25 15:20:07 -110.713098 0.0000 BFGS: 26 15:20:07 -110.713098 0.0000 BFGS: 27 15:20:07 -110.713098 0.0000 BFGS: 28 15:20:07 -110.713098 0.0000 BFGS: 29 15:20:07 -110.713098 0.0000 BFGS: 30 15:20:07 -110.713098 0.0000 BFGS: 31 15:20:07 -110.713098 0.0000 Minimization converged after 31 steps. Maximum force component: 2.7565657534367464e-09 eV/Angstrom Maximum stress component: 3.464136912360633e-11 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 = [[0.80459236 0.25 0.0630109 ] [0.69540764 0.75 0.5630109 ] [0.19540764 0.75 0.9369891 ] [0.30459236 0.25 0.4369891 ] [0.19131847 0.25 0.71145318] [0.30868153 0.75 0.21145318] [0.80868153 0.75 0.28854682] [0.69131847 0.25 0.78854682] [0.52122555 0.25 0.91286521] [0.97877445 0.75 0.41286521] [0.47877445 0.75 0.08713479] [0.02122555 0.25 0.58713479] [0.46498819 0.25 0.56634614] [0.03501181 0.75 0.06634614] [0.53501181 0.75 0.43365386] [0.96498819 0.25 0.93365386]] cellpar = Cell([[9.093890628825314, 7.238398482687306e-36, 0.0], [-9.320725053701474e-38, 2.558789470022681, 0.0], [0.0, 0.0, 4.170452490029879]]) forces = [[-9.83799431e-11 -7.83067732e-47 -2.75656575e-09] [ 9.83799431e-11 7.83067732e-47 -2.75656575e-09] [ 9.83799431e-11 7.83067732e-47 2.75656575e-09] [-9.83799431e-11 -7.83067732e-47 2.75656575e-09] [ 1.04052222e-09 -1.51389673e-30 -2.58379511e-09] [-1.04052222e-09 -5.04632244e-31 -2.58379511e-09] [-1.04052222e-09 -8.28216964e-46 2.58379511e-09] [ 1.04052222e-09 5.04632244e-31 2.58379511e-09] [-2.40753653e-10 -1.00926449e-30 -9.05483466e-11] [ 2.40753653e-10 1.91630947e-46 -9.05483466e-11] [ 2.40753653e-10 1.00926449e-30 9.05483466e-11] [-2.40753653e-10 -1.91630947e-46 9.05483466e-11] [-2.07110103e-09 5.04632244e-31 1.22734989e-10] [ 2.07110103e-09 1.26158061e-31 1.22734989e-10] [ 2.07110103e-09 -5.04632244e-31 -1.22734989e-10] [-2.07110103e-09 -1.64851933e-45 -1.22734989e-10]] stress = [ 2.34420450e-11 -3.46413691e-11 3.10863876e-11 0.00000000e+00 0.00000000e+00 9.53810430e-49] energy per atom = -6.919568637450053 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0