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_Tersoff_1988_C__MO_579868029681_004 ==== 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 16:59:36 -110.804756 3.0502 BFGS: 1 16:59:36 -110.994684 2.9806 BFGS: 2 16:59:36 -111.157937 0.5113 BFGS: 3 16:59:36 -111.181289 0.4795 BFGS: 4 16:59:36 -111.245176 0.3620 BFGS: 5 16:59:36 -111.271304 0.2808 BFGS: 6 16:59:36 -111.279640 0.1988 BFGS: 7 16:59:36 -111.282601 0.1733 BFGS: 8 16:59:36 -111.284883 0.1510 BFGS: 9 16:59:36 -111.288304 0.1479 BFGS: 10 16:59:36 -111.292101 0.1382 BFGS: 11 16:59:36 -111.294149 0.0637 BFGS: 12 16:59:36 -111.294554 0.0131 BFGS: 13 16:59:36 -111.294582 0.0059 BFGS: 14 16:59:36 -111.294584 0.0047 BFGS: 15 16:59:36 -111.294585 0.0041 BFGS: 16 16:59:36 -111.294587 0.0033 BFGS: 17 16:59:36 -111.294589 0.0033 BFGS: 18 16:59:36 -111.294592 0.0031 BFGS: 19 16:59:36 -111.294593 0.0014 BFGS: 20 16:59:36 -111.294593 0.0003 BFGS: 21 16:59:36 -111.294593 0.0003 BFGS: 22 16:59:36 -111.294593 0.0003 BFGS: 23 16:59:36 -111.294593 0.0002 BFGS: 24 16:59:36 -111.294593 0.0001 BFGS: 25 16:59:36 -111.294593 0.0001 BFGS: 26 16:59:36 -111.294593 0.0000 BFGS: 27 16:59:36 -111.294593 0.0000 BFGS: 28 16:59:36 -111.294593 0.0000 BFGS: 29 16:59:36 -111.294593 0.0000 BFGS: 30 16:59:36 -111.294593 0.0000 Minimization converged after 30 steps. Maximum force component: 2.070467949866206e-09 eV/Angstrom Maximum stress component: 5.419795960946398e-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 = [[0.80434883 0.25 0.05632229] [0.69565117 0.75 0.55632229] [0.19565117 0.75 0.94367771] [0.30434883 0.25 0.44367771] [0.19176991 0.25 0.71280353] [0.30823009 0.75 0.21280353] [0.80823009 0.75 0.28719647] [0.69176991 0.25 0.78719647] [0.52063543 0.25 0.91376891] [0.97936457 0.75 0.41376891] [0.47936457 0.75 0.08623109] [0.02063543 0.25 0.58623109] [0.46526968 0.25 0.56611127] [0.03473032 0.75 0.06611127] [0.53473032 0.75 0.43388873] [0.96526968 0.25 0.93388873]] cellpar = Cell([[9.120721449937875, -1.899836428897729e-35, 0.0], [2.1583098450012942e-36, 2.5544795585466584, 0.0], [0.0, 0.0, 4.1769574801381735]]) forces = [[-2.59842259e-10 3.14863915e-32 1.52361487e-09] [ 2.59842259e-10 -5.41248619e-46 1.52361487e-09] [ 2.59842259e-10 -6.29727830e-32 -1.52361487e-09] [-2.59842259e-10 5.41248619e-46 -1.52361487e-09] [-3.92484031e-11 6.29727830e-32 3.25374436e-10] [ 3.92484031e-11 6.29727830e-32 3.25374436e-10] [ 3.92484031e-11 -6.29727830e-32 -3.25374436e-10] [-3.92484031e-11 8.17539999e-47 -3.25374436e-10] [ 3.11911996e-10 -6.49709320e-46 -9.89677090e-11] [-3.11911996e-10 -7.87159788e-33 -9.89677090e-11] [-3.11911996e-10 6.49709320e-46 9.89677090e-11] [ 3.11911996e-10 7.87159788e-33 9.89677090e-11] [-2.07046795e-09 -1.57431958e-32 3.59873464e-10] [ 2.07046795e-09 -1.96789947e-32 3.59873464e-10] [ 2.07046795e-09 -4.31276238e-45 -3.59873464e-10] [-2.07046795e-09 -3.14863915e-32 -3.59873464e-10]] stress = [-3.84376886e-10 -3.36586207e-11 -5.41979596e-10 0.00000000e+00 0.00000000e+00 8.46464635e-33] energy per atom = -6.955912047503849 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0