element(s): ['C', 'Si'] AFLOW prototype label: AB_hP32_186_3a5b_3a5b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0942', '13.086549', '0.17181941', '0.29680615', '0.42188013', '0.12494433', '0.24997167', '0.3750065', '0.54697954', '0.10937979', '0.73447861', '0.35947992', '0.98431959', '0.49998096', '0.062505179', '0.68748233', '0.31248069', '0.93744522'] model name: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.17181941] [0. 0. 0.29680615] [0. 0. 0.42188013] [0.33333333 0.66666667 0.04697954] [0.33333333 0.66666667 0.60937979] [0.33333333 0.66666667 0.23447861] [0.33333333 0.66666667 0.85947992] [0.33333333 0.66666667 0.48431959] [0. 0. 0.12494433] [0. 0. 0.24997167] [0. 0. 0.3750065 ] [0.33333333 0.66666667 0.99998096] [0.33333333 0.66666667 0.56250518] [0.33333333 0.66666667 0.18748233] [0.33333333 0.66666667 0.81248069] [0.33333333 0.66666667 0.43744522]] spacegroup = 186 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 40.4924]] ========================================= Step Time Energy fmax BFGS: 0 15:32:34 -204.825842 0.9876 BFGS: 1 15:32:34 -204.866338 0.9537 BFGS: 2 15:32:34 -204.991681 0.8666 BFGS: 3 15:32:34 -205.105112 0.8169 BFGS: 4 15:32:34 -205.211556 0.7633 BFGS: 5 15:32:34 -205.311970 0.7066 BFGS: 6 15:32:34 -205.406179 0.6475 BFGS: 7 15:32:34 -205.493643 0.5864 BFGS: 8 15:32:34 -205.573721 0.5492 BFGS: 9 15:32:34 -205.645785 0.5126 BFGS: 10 15:32:34 -205.709252 0.4636 BFGS: 11 15:32:34 -205.763596 0.4045 BFGS: 12 15:32:34 -205.808342 0.3367 BFGS: 13 15:32:34 -205.843059 0.2610 BFGS: 14 15:32:34 -205.867338 0.1778 BFGS: 15 15:32:34 -205.880775 0.0860 BFGS: 16 15:32:34 -205.883505 0.0220 BFGS: 17 15:32:34 -205.883544 0.0159 BFGS: 18 15:32:34 -205.883596 0.0104 BFGS: 19 15:32:34 -205.883600 0.0103 BFGS: 20 15:32:34 -205.883619 0.0083 BFGS: 21 15:32:34 -205.883624 0.0075 BFGS: 22 15:32:34 -205.883639 0.0072 BFGS: 23 15:32:34 -205.883655 0.0080 BFGS: 24 15:32:34 -205.883675 0.0059 BFGS: 25 15:32:34 -205.883683 0.0028 BFGS: 26 15:32:34 -205.883685 0.0013 BFGS: 27 15:32:34 -205.883685 0.0007 BFGS: 28 15:32:34 -205.883685 0.0004 BFGS: 29 15:32:34 -205.883685 0.0007 BFGS: 30 15:32:34 -205.883685 0.0008 BFGS: 31 15:32:34 -205.883685 0.0007 BFGS: 32 15:32:34 -205.883685 0.0004 BFGS: 33 15:32:34 -205.883685 0.0001 BFGS: 34 15:32:34 -205.883685 0.0000 BFGS: 35 15:32:34 -205.883685 0.0000 BFGS: 36 15:32:34 -205.883685 0.0000 BFGS: 37 15:32:34 -205.883685 0.0000 BFGS: 38 15:32:34 -205.883685 0.0000 BFGS: 39 15:32:34 -205.883685 0.0000 BFGS: 40 15:32:34 -205.883685 0.0000 BFGS: 41 15:32:34 -205.883685 0.0000 BFGS: 42 15:32:34 -205.883685 0.0000 BFGS: 43 15:32:34 -205.883685 0.0000 Minimization converged after 43 steps. Maximum force component: 6.185193246466271e-09 eV/Angstrom Maximum stress component: 4.362508526468984e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 1.71872501e-01] [0.00000000e+00 0.00000000e+00 6.71872501e-01] [0.00000000e+00 0.00000000e+00 2.96872501e-01] [0.00000000e+00 0.00000000e+00 7.96872501e-01] [0.00000000e+00 0.00000000e+00 4.21872501e-01] [0.00000000e+00 0.00000000e+00 9.21872501e-01] [3.33333333e-01 6.66666667e-01 4.68725012e-02] [6.66666667e-01 3.33333333e-01 5.46872501e-01] [3.33333333e-01 6.66666667e-01 6.09372501e-01] [6.66666667e-01 3.33333333e-01 1.09372501e-01] [3.33333333e-01 6.66666667e-01 2.34372501e-01] [6.66666667e-01 3.33333333e-01 7.34372501e-01] [3.33333333e-01 6.66666667e-01 8.59372501e-01] [6.66666667e-01 3.33333333e-01 3.59372501e-01] [3.33333333e-01 6.66666667e-01 4.84372501e-01] [6.66666667e-01 3.33333333e-01 9.84372501e-01] [0.00000000e+00 0.00000000e+00 1.24997501e-01] [0.00000000e+00 0.00000000e+00 6.24997501e-01] [0.00000000e+00 3.76262937e-32 2.49997501e-01] [0.00000000e+00 3.01010349e-31 7.49997501e-01] [0.00000000e+00 0.00000000e+00 3.74997501e-01] [0.00000000e+00 0.00000000e+00 8.74997501e-01] [3.33333333e-01 6.66666667e-01 9.99997501e-01] [6.66666667e-01 3.33333333e-01 4.99997501e-01] [3.33333333e-01 6.66666667e-01 5.62497501e-01] [6.66666667e-01 3.33333333e-01 6.24975013e-02] [3.33333333e-01 6.66666667e-01 1.87497501e-01] [6.66666667e-01 3.33333333e-01 6.87497501e-01] [3.33333333e-01 6.66666667e-01 8.12497501e-01] [6.66666667e-01 3.33333333e-01 3.12497501e-01] [3.33333333e-01 6.66666667e-01 4.37497501e-01] [6.66666667e-01 3.33333333e-01 9.37497501e-01]] cellpar = Cell([[3.026135526983215, 3.2527694390007404e-18, -6.638961372214268e-17], [-1.5130677634916074, 2.6207102416620764, -1.6873744665709352e-16], [-8.686871751971437e-16, -3.050690321422487e-15, 39.533268978574235]]) forces = [[-7.17887290e-27 -2.52119283e-26 3.26718430e-10] [-7.17917130e-27 -2.52117560e-26 3.26718430e-10] [-4.21903375e-26 -1.48172345e-25 1.92013050e-09] [-4.21925257e-26 -1.48171311e-25 1.92013050e-09] [ 1.47694304e-27 5.18844562e-27 -6.72348843e-11] [ 1.47808691e-27 5.18784264e-27 -6.72348843e-11] [-6.48161813e-26 -2.27624744e-25 2.94973335e-09] [-6.48167781e-26 -2.27624399e-25 2.94973335e-09] [ 7.98792408e-26 2.80525195e-25 -3.63525943e-09] [ 7.98782462e-26 2.80524851e-25 -3.63525943e-09] [-2.53510765e-26 -8.90332823e-26 1.15375731e-09] [-2.53530658e-26 -8.90319041e-26 1.15375731e-09] [ 4.00211505e-26 1.40546906e-25 -1.82131066e-09] [ 4.00205039e-26 1.40547337e-25 -1.82131066e-09] [-1.06551075e-26 -3.74204295e-26 4.84923657e-10] [-1.06557043e-26 -3.74200850e-26 4.84923657e-10] [ 1.35911393e-25 4.77297306e-25 -6.18519325e-09] [ 1.35910796e-25 4.77298340e-25 -6.18519325e-09] [ 3.87133965e-26 1.35957693e-25 -1.76184334e-09] [ 3.87149880e-26 1.35956315e-25 -1.76184334e-09] [ 1.18264075e-25 4.15325898e-25 -5.38212297e-09] [ 1.18264037e-25 4.15325274e-25 -5.38212297e-09] [ 2.47088862e-26 8.67703376e-26 -1.12444121e-09] [ 2.47069964e-26 8.67708544e-26 -1.12444121e-09] [-5.53019395e-26 -1.94211560e-25 2.51674770e-09] [-5.53019395e-26 -1.94211560e-25 2.51674770e-09] [-9.13284178e-26 -3.20730618e-25 4.15628887e-09] [-9.13276220e-26 -3.20731652e-25 4.15628887e-09] [-7.08892279e-26 -2.48961123e-25 3.22621929e-09] [-7.08925601e-26 -2.48959487e-25 3.22621929e-09] [-7.12574901e-26 -2.50244639e-25 3.24286997e-09] [-7.12570425e-26 -2.50244725e-25 3.24286997e-09]] stress = [ 1.32267455e-11 1.32267455e-11 -4.36250853e-11 -6.45538503e-26 1.07089809e-25 5.08345881e-27] energy per atom = -6.433865163222314 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0