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 10:40:44 -307.209553 0.980954 BFGS: 1 10:40:44 -307.250362 0.957652 BFGS: 2 10:40:44 -307.381503 0.899046 BFGS: 3 10:40:44 -307.503528 0.866838 BFGS: 4 10:40:44 -307.620491 0.831847 BFGS: 5 10:40:44 -307.733329 0.795004 BFGS: 6 10:40:44 -307.842103 0.756786 BFGS: 7 10:40:44 -307.946581 0.717472 BFGS: 8 10:40:44 -308.046440 0.677242 BFGS: 9 10:40:45 -308.141344 0.636217 BFGS: 10 10:40:45 -308.230977 0.594480 BFGS: 11 10:40:45 -308.315057 0.552089 BFGS: 12 10:40:45 -308.393336 0.509086 BFGS: 13 10:40:45 -308.465598 0.465500 BFGS: 14 10:40:45 -308.531655 0.421351 BFGS: 15 10:40:45 -308.591343 0.376654 BFGS: 16 10:40:45 -308.644517 0.336234 BFGS: 17 10:40:45 -308.691045 0.296184 BFGS: 18 10:40:45 -308.730810 0.254265 BFGS: 19 10:40:45 -308.763701 0.210617 BFGS: 20 10:40:45 -308.789617 0.165302 BFGS: 21 10:40:45 -308.808461 0.118288 BFGS: 22 10:40:45 -308.820147 0.069369 BFGS: 23 10:40:45 -308.824603 0.019736 BFGS: 24 10:40:45 -308.824724 0.016734 BFGS: 25 10:40:45 -308.824890 0.015359 BFGS: 26 10:40:45 -308.825144 0.014969 BFGS: 27 10:40:45 -308.825324 0.019770 BFGS: 28 10:40:45 -308.825408 0.015553 BFGS: 29 10:40:45 -308.825444 0.008617 BFGS: 30 10:40:45 -308.825471 0.007486 BFGS: 31 10:40:45 -308.825486 0.006147 BFGS: 32 10:40:45 -308.825491 0.005050 BFGS: 33 10:40:45 -308.825493 0.004639 BFGS: 34 10:40:45 -308.825495 0.004442 BFGS: 35 10:40:45 -308.825497 0.004395 BFGS: 36 10:40:45 -308.825501 0.005081 BFGS: 37 10:40:45 -308.825506 0.006209 BFGS: 38 10:40:45 -308.825513 0.005780 BFGS: 39 10:40:45 -308.825522 0.003381 BFGS: 40 10:40:45 -308.825527 0.000878 BFGS: 41 10:40:45 -308.825528 0.000383 BFGS: 42 10:40:45 -308.825528 0.000176 BFGS: 43 10:40:45 -308.825528 0.000057 BFGS: 44 10:40:45 -308.825528 0.000023 BFGS: 45 10:40:45 -308.825528 0.000014 BFGS: 46 10:40:45 -308.825528 0.000009 BFGS: 47 10:40:45 -308.825528 0.000010 BFGS: 48 10:40:45 -308.825528 0.000008 BFGS: 49 10:40:45 -308.825528 0.000009 BFGS: 50 10:40:45 -308.825528 0.000007 BFGS: 51 10:40:45 -308.825528 0.000004 BFGS: 52 10:40:45 -308.825528 0.000002 BFGS: 53 10:40:45 -308.825528 0.000003 BFGS: 54 10:40:46 -308.825528 0.000002 BFGS: 55 10:40:46 -308.825528 0.000001 BFGS: 56 10:40:46 -308.825528 0.000000 BFGS: 57 10:40:46 -308.825528 0.000000 BFGS: 58 10:40:46 -308.825528 0.000000 BFGS: 59 10:40:46 -308.825528 0.000000 BFGS: 60 10:40:46 -308.825528 0.000000 BFGS: 61 10:40:46 -308.825528 0.000000 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