element(s): ['C', 'Si'] AFLOW prototype label: AB_hR16_160_8a_8a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0954993', '19.618736', '0.96872441', '0.84370239', '0.71888931', '0.55210798', '0.46882949', '0.34389457', '0.26040292', '0.093870175', '9.3737699e-05', '0.87501304', '0.75013702', '0.58335042', '0.50003876', '0.37516302', '0.29167551', '0.12510724'] 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 = [[0.0000000e+00 0.0000000e+00 9.6872441e-01] [0.0000000e+00 0.0000000e+00 8.4370239e-01] [0.0000000e+00 0.0000000e+00 7.1888931e-01] [0.0000000e+00 0.0000000e+00 5.5210798e-01] [0.0000000e+00 0.0000000e+00 4.6882949e-01] [0.0000000e+00 0.0000000e+00 3.4389457e-01] [0.0000000e+00 0.0000000e+00 2.6040292e-01] [0.0000000e+00 0.0000000e+00 9.3870175e-02] [0.0000000e+00 0.0000000e+00 9.3737699e-05] [0.0000000e+00 0.0000000e+00 8.7501304e-01] [0.0000000e+00 0.0000000e+00 7.5013702e-01] [0.0000000e+00 0.0000000e+00 5.8335042e-01] [0.0000000e+00 0.0000000e+00 5.0003876e-01] [0.0000000e+00 0.0000000e+00 3.7516302e-01] [0.0000000e+00 0.0000000e+00 2.9167551e-01] [0.0000000e+00 0.0000000e+00 1.2510724e-01]] spacegroup = 160 cell = [[3.0955, 0, 0], [-1.54775, 2.6807816374147, 0], [0, 0, 60.7298]] ========================================= Step Time Energy fmax BFGS: 0 16:01:05 -307.209553 0.9810 BFGS: 1 16:01:06 -307.250362 0.9577 BFGS: 2 16:01:06 -307.381503 0.8990 BFGS: 3 16:01:06 -307.503528 0.8668 BFGS: 4 16:01:06 -307.620491 0.8318 BFGS: 5 16:01:06 -307.733329 0.7950 BFGS: 6 16:01:06 -307.842103 0.7568 BFGS: 7 16:01:06 -307.946581 0.7175 BFGS: 8 16:01:06 -308.046440 0.6772 BFGS: 9 16:01:06 -308.141344 0.6362 BFGS: 10 16:01:06 -308.230977 0.5945 BFGS: 11 16:01:06 -308.315057 0.5521 BFGS: 12 16:01:06 -308.393336 0.5091 BFGS: 13 16:01:06 -308.465598 0.4655 BFGS: 14 16:01:06 -308.531655 0.4214 BFGS: 15 16:01:06 -308.591343 0.3767 BFGS: 16 16:01:06 -308.644517 0.3362 BFGS: 17 16:01:06 -308.691045 0.2962 BFGS: 18 16:01:06 -308.730810 0.2543 BFGS: 19 16:01:06 -308.763701 0.2106 BFGS: 20 16:01:06 -308.789617 0.1653 BFGS: 21 16:01:06 -308.808461 0.1183 BFGS: 22 16:01:06 -308.820147 0.0694 BFGS: 23 16:01:06 -308.824603 0.0197 BFGS: 24 16:01:06 -308.824724 0.0167 BFGS: 25 16:01:06 -308.824890 0.0154 BFGS: 26 16:01:06 -308.825144 0.0150 BFGS: 27 16:01:06 -308.825324 0.0198 BFGS: 28 16:01:06 -308.825408 0.0156 BFGS: 29 16:01:06 -308.825444 0.0086 BFGS: 30 16:01:06 -308.825471 0.0075 BFGS: 31 16:01:06 -308.825486 0.0061 BFGS: 32 16:01:06 -308.825491 0.0050 BFGS: 33 16:01:06 -308.825493 0.0046 BFGS: 34 16:01:06 -308.825495 0.0044 BFGS: 35 16:01:06 -308.825497 0.0044 BFGS: 36 16:01:06 -308.825501 0.0051 BFGS: 37 16:01:06 -308.825506 0.0062 BFGS: 38 16:01:06 -308.825513 0.0058 BFGS: 39 16:01:06 -308.825522 0.0034 BFGS: 40 16:01:06 -308.825527 0.0009 BFGS: 41 16:01:06 -308.825528 0.0004 BFGS: 42 16:01:06 -308.825528 0.0002 BFGS: 43 16:01:06 -308.825528 0.0001 BFGS: 44 16:01:06 -308.825528 0.0000 BFGS: 45 16:01:06 -308.825528 0.0000 BFGS: 46 16:01:06 -308.825528 0.0000 BFGS: 47 16:01:07 -308.825528 0.0000 BFGS: 48 16:01:07 -308.825528 0.0000 BFGS: 49 16:01:07 -308.825528 0.0000 BFGS: 50 16:01:07 -308.825528 0.0000 BFGS: 51 16:01:07 -308.825528 0.0000 BFGS: 52 16:01:07 -308.825528 0.0000 BFGS: 53 16:01:07 -308.825528 0.0000 BFGS: 54 16:01:07 -308.825528 0.0000 BFGS: 55 16:01:07 -308.825528 0.0000 BFGS: 56 16:01:07 -308.825528 0.0000 BFGS: 57 16:01:07 -308.825528 0.0000 BFGS: 58 16:01:07 -308.825528 0.0000 BFGS: 59 16:01:07 -308.825528 0.0000 BFGS: 60 16:01:07 -308.825528 0.0000 BFGS: 61 16:01:07 -308.825528 0.0000 Minimization converged after 61 steps. Maximum force component: 7.934534510904242e-09 eV/Angstrom Maximum stress component: 1.7360256872454178e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[9.48190337e-19 0.00000000e+00 9.68812500e-01] [6.66666667e-01 3.33333333e-01 3.02145833e-01] [3.33333333e-01 6.66666667e-01 6.35479166e-01] [4.73851600e-18 0.00000000e+00 8.43812500e-01] [6.66666667e-01 3.33333333e-01 1.77145833e-01] [3.33333333e-01 6.66666667e-01 5.10479166e-01] [8.52250716e-18 0.00000000e+00 7.18812500e-01] [6.66666667e-01 3.33333333e-01 5.21458329e-02] [3.33333333e-01 6.66666667e-01 3.85479166e-01] [8.53102790e-17 0.00000000e+00 5.52145833e-01] [6.66666667e-01 3.33333333e-01 8.85479166e-01] [3.33333333e-01 6.66666667e-01 2.18812500e-01] [8.78350551e-17 0.00000000e+00 4.68812500e-01] [6.66666667e-01 3.33333333e-01 8.02145833e-01] [3.33333333e-01 6.66666667e-01 1.35479166e-01] [9.16227401e-17 0.00000000e+00 3.43812500e-01] [6.66666667e-01 3.33333333e-01 6.77145833e-01] [3.33333333e-01 6.66666667e-01 1.04791662e-02] [9.41539785e-17 1.00000000e+00 2.60479166e-01] [6.66666667e-01 3.33333333e-01 5.93812500e-01] [3.33333333e-01 6.66666667e-01 9.27145833e-01] [9.92027958e-17 1.00000000e+00 9.38124995e-02] [6.66666667e-01 3.33333333e-01 4.27145833e-01] [3.33333333e-01 6.66666667e-01 7.60479166e-01] [1.02045841e-16 1.00000000e+00 6.24995416e-05] [6.66666667e-01 3.33333333e-01 3.33395833e-01] [3.33333333e-01 6.66666667e-01 6.66729166e-01] [3.78926274e-18 0.00000000e+00 8.75062500e-01] [6.66666667e-01 3.33333333e-01 2.08395833e-01] [3.33333333e-01 6.66666667e-01 5.41729166e-01] [7.57516207e-18 0.00000000e+00 7.50062500e-01] [6.66666667e-01 3.33333333e-01 8.33958329e-02] [3.33333333e-01 6.66666667e-01 4.16729166e-01] [8.43630937e-17 0.00000000e+00 5.83395833e-01] [6.66666667e-01 3.33333333e-01 9.16729166e-01] [3.33333333e-01 6.66666667e-01 2.50062500e-01] [8.68888754e-17 0.00000000e+00 5.00062500e-01] [6.66666667e-01 3.33333333e-01 8.33395833e-01] [3.33333333e-01 6.66666667e-01 1.66729166e-01] [9.06747662e-17 0.00000000e+00 3.75062500e-01] [6.66666667e-01 3.33333333e-01 7.08395833e-01] [3.33333333e-01 6.66666667e-01 4.17291662e-02] [9.32058791e-17 1.00000000e+00 2.91729166e-01] [6.66666667e-01 3.33333333e-01 6.25062500e-01] [3.33333333e-01 6.66666667e-01 9.58395833e-01] [9.82557734e-17 1.00000000e+00 1.25062500e-01] [6.66666667e-01 3.33333333e-01 4.58395833e-01] [3.33333333e-01 6.66666667e-01 7.91729166e-01]] cellpar = Cell([[3.026135527000907, 1.0047482227351025e-17, -6.691557770929328e-18], [-1.5130677635004532, 2.6207102416773957, 7.236368452291163e-16], [8.665888192224296e-17, 1.6109319792129803e-14, 59.29990347090864]]) forces = [[-2.22566711e-27 -4.13736970e-25 -1.52300424e-09] [-2.22566711e-27 -4.13736970e-25 -1.52300424e-09] [-2.22566711e-27 -4.13736970e-25 -1.52300424e-09] [ 1.52388024e-28 2.83279377e-26 1.04277772e-10] [ 1.52388024e-28 2.83279377e-26 1.04277772e-10] [ 1.52388024e-28 2.83279377e-26 1.04277772e-10] [-5.36135488e-28 -9.96640834e-26 -3.66872754e-10] [-5.36135488e-28 -9.96640834e-26 -3.66872754e-10] [-5.36135488e-28 -9.96640834e-26 -3.66872754e-10] [ 1.38102782e-27 2.56773583e-25 9.45206580e-10] [ 1.38076258e-27 2.56774272e-25 9.45206580e-10] [ 1.38076258e-27 2.56774272e-25 9.45206580e-10] [ 6.32886929e-27 1.17649544e-24 4.33078906e-09] [ 6.32886929e-27 1.17649544e-24 4.33078906e-09] [ 6.32886929e-27 1.17649544e-24 4.33078906e-09] [ 7.70763221e-27 1.43289136e-24 5.27460460e-09] [ 7.70812954e-27 1.43289091e-24 5.27460460e-09] [ 7.70839478e-27 1.43289091e-24 5.27460460e-09] [ 4.18398208e-27 7.77774924e-25 2.86306179e-09] [ 4.18398208e-27 7.77774924e-25 2.86306179e-09] [ 4.18398208e-27 7.77774924e-25 2.86306179e-09] [-2.94253471e-27 -5.46601676e-25 -2.01209834e-09] [-2.94253471e-27 -5.46601676e-25 -2.01209834e-09] [-2.94253471e-27 -5.46601676e-25 -2.01209834e-09] [ 5.42650785e-28 1.00875234e-25 3.71331114e-10] [ 5.42650785e-28 1.00875234e-25 3.71331114e-10] [ 5.42650785e-28 1.00875234e-25 3.71331114e-10] [-7.54328788e-27 -1.40185162e-24 -5.16035289e-09] [-7.54328788e-27 -1.40185162e-24 -5.16035289e-09] [-7.54335419e-27 -1.40185162e-24 -5.16035289e-09] [-1.02228802e-26 -1.90036662e-24 -6.99542616e-09] [-1.02228802e-26 -1.90036662e-24 -6.99542616e-09] [-1.02228802e-26 -1.90036662e-24 -6.99542616e-09] [ 7.24346524e-27 1.34651285e-24 4.95663895e-09] [ 7.24346524e-27 1.34651285e-24 4.95663895e-09] [ 7.24346524e-27 1.34651285e-24 4.95663895e-09] [-2.91134053e-27 -5.41199178e-25 -1.99220448e-09] [-2.91134053e-27 -5.41199178e-25 -1.99220448e-09] [-2.91134053e-27 -5.41199178e-25 -1.99220448e-09] [ 5.48363513e-27 1.01937193e-24 3.75240283e-09] [ 5.48363513e-27 1.01937193e-24 3.75240283e-09] [ 5.48363513e-27 1.01937193e-24 3.75240283e-09] [-1.15952615e-26 -2.15548334e-24 -7.93453451e-09] [-1.15952615e-26 -2.15548334e-24 -7.93453451e-09] [-1.15952615e-26 -2.15548334e-24 -7.93453451e-09] [ 4.94869552e-27 9.19880618e-25 3.38616690e-09] [ 4.94843028e-27 9.19880848e-25 3.38616690e-09] [ 4.94843028e-27 9.19880848e-25 3.38616690e-09]] stress = [ 4.69528100e-11 4.69528100e-11 1.73602569e-10 -8.19237598e-26 3.74759025e-26 -6.34657768e-27] energy per atom = -6.433865163222361 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0