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: Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005 ==== 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 15:32:36 -202.809573 0.2448 BFGS: 1 15:32:36 -202.814066 0.2224 BFGS: 2 15:32:36 -202.817745 0.1985 BFGS: 3 15:32:36 -202.821456 0.1780 BFGS: 4 15:32:36 -202.829152 0.2340 BFGS: 5 15:32:36 -202.838028 0.2368 BFGS: 6 15:32:36 -202.846861 0.1376 BFGS: 7 15:32:36 -202.851618 0.0955 BFGS: 8 15:32:36 -202.853116 0.0538 BFGS: 9 15:32:36 -202.853398 0.0268 BFGS: 10 15:32:36 -202.853464 0.0143 BFGS: 11 15:32:36 -202.853497 0.0117 BFGS: 12 15:32:36 -202.853517 0.0072 BFGS: 13 15:32:36 -202.853525 0.0064 BFGS: 14 15:32:36 -202.853529 0.0065 BFGS: 15 15:32:36 -202.853532 0.0065 BFGS: 16 15:32:36 -202.853538 0.0061 BFGS: 17 15:32:36 -202.853549 0.0084 BFGS: 18 15:32:36 -202.853562 0.0080 BFGS: 19 15:32:36 -202.853569 0.0041 BFGS: 20 15:32:36 -202.853571 0.0012 BFGS: 21 15:32:36 -202.853571 0.0008 BFGS: 22 15:32:36 -202.853571 0.0008 BFGS: 23 15:32:36 -202.853572 0.0009 BFGS: 24 15:32:36 -202.853572 0.0008 BFGS: 25 15:32:36 -202.853572 0.0005 BFGS: 26 15:32:36 -202.853572 0.0001 BFGS: 27 15:32:36 -202.853572 0.0000 BFGS: 28 15:32:36 -202.853572 0.0000 BFGS: 29 15:32:36 -202.853572 0.0000 BFGS: 30 15:32:36 -202.853572 0.0000 BFGS: 31 15:32:36 -202.853572 0.0000 BFGS: 32 15:32:36 -202.853572 0.0000 BFGS: 33 15:32:36 -202.853572 0.0000 BFGS: 34 15:32:36 -202.853572 0.0000 BFGS: 35 15:32:36 -202.853572 0.0000 BFGS: 36 15:32:36 -202.853572 0.0000 BFGS: 37 15:32:36 -202.853572 0.0000 BFGS: 38 15:32:36 -202.853572 0.0000 BFGS: 39 15:32:36 -202.853572 0.0000 BFGS: 40 15:32:36 -202.853572 0.0000 Minimization converged after 40 steps. Maximum force component: 6.063230292840948e-09 eV/Angstrom Maximum stress component: 6.795431744854949e-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 = [[1.01472570e-34 0.00000000e+00 1.71872501e-01] [0.00000000e+00 6.39482953e-35 6.71872501e-01] [0.00000000e+00 0.00000000e+00 2.96872501e-01] [0.00000000e+00 0.00000000e+00 7.96872501e-01] [5.66987675e-36 6.46518200e-36 4.21872501e-01] [0.00000000e+00 2.89636947e-36 9.21872501e-01] [3.33333333e-01 6.66666667e-01 4.68725013e-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 1.86898196e-36 1.24997501e-01] [3.34000524e-36 0.00000000e+00 6.24997501e-01] [0.00000000e+00 0.00000000e+00 2.49997501e-01] [0.00000000e+00 0.00000000e+00 7.49997501e-01] [7.77215019e-37 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 6.24975012e-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([[3.0825103791100696, -1.659755584306379e-18, -1.1785961075250283e-26], [-1.5412551895550348, 2.6695322957385206, -2.3571922150314092e-26], [-1.5399133802010025e-25, -4.445347022901788e-25, 40.26974696172181]]) forces = [[ 1.01320538e-30 -3.50956358e-31 -2.28761186e-09] [-6.07909234e-31 3.51006863e-31 -2.28761186e-09] [ 4.05269118e-31 -2.75298085e-35 2.49388499e-09] [-2.02648864e-31 3.50954081e-31 2.49388499e-09] [-1.46913369e-30 1.14069438e-30 -3.75599565e-10] [ 1.17784253e-30 -6.36150023e-31 -3.75599565e-10] [-5.06411391e-32 8.77993638e-32 -4.88826492e-09] [-1.01300971e-31 1.75544766e-31 -4.88826492e-09] [-1.11452392e-30 5.26450432e-31 1.99152541e-09] [ 1.36780784e-30 -9.65221413e-31 1.99152541e-09] [ 7.60016099e-32 -1.31583861e-31 -3.10203869e-09] [ 1.18621825e-35 3.42431714e-35 -3.10203869e-09] [ 2.17796268e-35 6.28723669e-35 -5.69551554e-09] [ 1.26867376e-32 -2.18734783e-32 -5.69551554e-09] [ 1.01312955e-31 -1.75510170e-31 1.75426106e-09] [-6.70828669e-36 -1.93651556e-35 1.75426106e-09] [-2.53311528e-32 4.38691308e-32 3.23445840e-10] [ 1.01318427e-31 -1.75494376e-31 3.23445840e-10] [ 2.15281100e-31 -2.20032822e-32 6.06323029e-09] [-5.57281336e-31 2.63169276e-31 6.06323029e-09] [ 5.44572971e-31 -2.41358231e-31 5.28798773e-09] [-4.05298876e-31 -5.83736981e-35 5.28798773e-09] [ 7.34560364e-31 1.31597327e-31 1.88215837e-09] [-1.01326861e-31 1.75470028e-31 1.88215837e-09] [ 1.08917407e-30 -4.82635271e-31 3.22099131e-09] [ 6.58565497e-31 2.63200652e-31 3.22099131e-09] [ 3.03962785e-31 -5.26461463e-31 -9.92168084e-10] [ 5.06602112e-31 -1.75479853e-31 -9.92168084e-10] [ 1.31717293e-30 -1.75440849e-31 -4.52544270e-09] [-7.09220340e-31 5.26522372e-31 -4.52544270e-09] [ 3.03963392e-31 1.75503509e-31 -1.15084006e-09] [-2.27964842e-31 3.94867016e-31 -1.15084006e-09]] stress = [ 6.79543174e-11 6.79543174e-11 -6.25887444e-12 -2.65104343e-33 -9.18348382e-34 4.56362214e-26] energy per atom = -6.339174124287229 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0