element(s): ['C'] AFLOW prototype label: A_hR14_166_7c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5219588', '17.242372', '0.017784926', '0.172604', '0.20814845', '0.26813059', '0.30367798', '0.41047725', '0.44657679'] model name: Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.51778493] [0. 0. 0.672604 ] [0. 0. 0.70814845] [0. 0. 0.76813059] [0. 0. 0.80367798] [0. 0. 0.91047725] [0. 0. 0.94657679]] spacegroup = 166 cell = [[2.522, 0, 0], [-1.261, 2.1841160683444, 0], [0, 0, 43.4846]] ========================================= Step Time Energy fmax BFGS: 0 15:49:40 -309.493703 0.3989 BFGS: 1 15:49:40 -309.519890 0.2566 BFGS: 2 15:49:40 -309.530279 0.2517 BFGS: 3 15:49:40 -309.532320 0.2461 BFGS: 4 15:49:40 -309.535485 0.2312 BFGS: 5 15:49:41 -309.538273 0.2129 BFGS: 6 15:49:41 -309.545101 0.1679 BFGS: 7 15:49:41 -309.550940 0.1571 BFGS: 8 15:49:42 -309.555497 0.0781 BFGS: 9 15:49:42 -309.557319 0.0536 BFGS: 10 15:49:42 -309.558956 0.0578 BFGS: 11 15:49:42 -309.560455 0.0572 BFGS: 12 15:49:42 -309.561392 0.0368 BFGS: 13 15:49:42 -309.561583 0.0082 BFGS: 14 15:49:43 -309.561596 0.0018 BFGS: 15 15:49:43 -309.561596 0.0008 BFGS: 16 15:49:43 -309.561597 0.0005 BFGS: 17 15:49:43 -309.561597 0.0005 BFGS: 18 15:49:43 -309.561597 0.0006 BFGS: 19 15:49:43 -309.561597 0.0007 BFGS: 20 15:49:43 -309.561597 0.0004 BFGS: 21 15:49:43 -309.561597 0.0001 BFGS: 22 15:49:43 -309.561597 0.0000 BFGS: 23 15:49:43 -309.561597 0.0000 BFGS: 24 15:49:43 -309.561597 0.0000 BFGS: 25 15:49:44 -309.561597 0.0000 Minimization converged after 25 steps. Maximum force component: 1.5283700096724516e-09 eV/Angstrom Maximum stress component: 8.851756771183305e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[3.52262935e-31 7.33858490e-31 5.17857143e-01] [0.00000000e+00 1.01663372e-16 4.82142857e-01] [6.66666667e-01 3.33333333e-01 8.51190476e-01] [6.66666667e-01 3.33333333e-01 8.15476190e-01] [3.33333333e-01 6.66666667e-01 1.84523810e-01] [3.33333333e-01 6.66666667e-01 1.48809524e-01] [4.60450970e-31 9.25790710e-31 6.72619048e-01] [0.00000000e+00 4.68540420e-31 3.27380952e-01] [6.66666667e-01 3.33333333e-01 5.95238095e-03] [6.66666667e-01 3.33333333e-01 6.60714286e-01] [3.33333333e-01 6.66666667e-01 3.39285714e-01] [3.33333333e-01 6.66666667e-01 9.94047619e-01] [5.03342606e-31 9.82241363e-31 7.08333333e-01] [0.00000000e+00 3.66929245e-31 2.91666667e-01] [6.66666667e-01 3.33333333e-01 4.16666667e-02] [6.66666667e-01 3.33333333e-01 6.25000000e-01] [3.33333333e-01 6.66666667e-01 3.75000000e-01] [3.33333333e-01 6.66666667e-01 9.58333333e-01] [5.71258889e-31 1.08385254e-30 7.67857143e-01] [0.00000000e+00 2.90720863e-31 2.32142857e-01] [6.66666667e-01 3.33333333e-01 1.01190476e-01] [6.66666667e-01 3.33333333e-01 5.65476190e-01] [3.33333333e-01 6.66666667e-01 4.34523810e-01] [3.33333333e-01 6.66666667e-01 8.98809524e-01] [5.81968223e-31 1.06127228e-30 8.03571429e-01] [0.00000000e+00 2.99188461e-31 1.96428571e-01] [6.66666667e-01 3.33333333e-01 1.36904762e-01] [6.66666667e-01 3.33333333e-01 5.29761905e-01] [3.33333333e-01 6.66666667e-01 4.70238095e-01] [3.33333333e-01 6.66666667e-01 8.63095238e-01] [6.42430152e-31 1.34352554e-30 9.10714286e-01] [0.00000000e+00 9.59661102e-32 8.92857143e-02] [6.66666667e-01 3.33333333e-01 2.44047619e-01] [6.66666667e-01 3.33333333e-01 4.22619048e-01] [3.33333333e-01 6.66666667e-01 5.77380952e-01] [3.33333333e-01 6.66666667e-01 7.55952381e-01] [6.60472641e-31 1.32094528e-30 9.46428571e-01] [0.00000000e+00 5.85675525e-32 5.35714286e-02] [6.66666667e-01 3.33333333e-01 2.79761905e-01] [6.66666667e-01 3.33333333e-01 3.86904762e-01] [3.33333333e-01 6.66666667e-01 6.13095238e-01] [3.33333333e-01 6.66666667e-01 7.20238095e-01]] cellpar = Cell([[2.5212787151988767, 3.887122667379144e-20, 3.750969447634267e-18], [-1.2606393575994383, 2.183491417383219, 9.147074184768579e-18], [6.442008817492086e-17, 2.18557583927159e-16, 43.230924461070636]]) forces = [[-1.14850622e-27 -3.89704943e-27 -7.70793235e-10] [ 1.14867196e-27 3.89690589e-27 7.70793235e-10] [-1.14868577e-27 -3.89652311e-27 -7.70793235e-10] [ 1.14864434e-27 3.89681019e-27 7.70793235e-10] [-1.14850622e-27 -3.89685804e-27 -7.70793235e-10] [ 1.14878246e-27 3.89681019e-27 7.70793235e-10] [-2.27715233e-27 -7.72699484e-27 -1.52837001e-09] [ 2.27717995e-27 7.72694700e-27 1.52837001e-09] [-2.27722139e-27 -7.72689915e-27 -1.52837001e-09] [ 2.27723520e-27 7.72680346e-27 1.52837001e-09] [-2.27724901e-27 -7.72687523e-27 -1.52837001e-09] [ 2.27729045e-27 7.72680346e-27 1.52837001e-09] [ 2.53207971e-28 8.60747828e-28 1.70218987e-10] [-2.52876482e-28 -8.60747828e-28 -1.70218987e-10] [ 2.52821233e-28 8.60939214e-28 1.70218987e-10] [-2.52544992e-28 -8.60939214e-28 -1.70218987e-10] [ 2.53152723e-28 8.61034906e-28 1.70218987e-10] [-2.52904106e-28 -8.60699981e-28 -1.70218987e-10] [-1.99581812e-27 -6.77086922e-27 -1.33929466e-09] [ 1.99562475e-27 6.77091707e-27 1.33929466e-09] [-1.99562475e-27 -6.77082138e-27 -1.33929466e-09] [ 1.99554188e-27 6.77096492e-27 1.33929466e-09] [-1.99573525e-27 -6.77091707e-27 -1.33929466e-09] [ 1.99562475e-27 6.77091707e-27 1.33929466e-09] [-3.20977360e-28 -1.08878627e-27 -2.15400947e-10] [ 3.20783991e-28 1.08912119e-27 2.15400947e-10] [-3.21143105e-28 -1.08878627e-27 -2.15400947e-10] [ 3.21225977e-28 1.08888196e-27 2.15400947e-10] [-3.20866863e-28 -1.08888196e-27 -2.15400947e-10] [ 3.21322662e-28 1.08881019e-27 2.15400947e-10] [-1.74146946e-27 -5.90930418e-27 -1.16884778e-09] [ 1.74141421e-27 5.90939987e-27 1.16884778e-09] [-1.74146946e-27 -5.90930418e-27 -1.16884778e-09] [ 1.74141421e-27 5.90939987e-27 1.16884778e-09] [-1.74171808e-27 -5.90920849e-27 -1.16884778e-09] [ 1.74141421e-27 5.90939987e-27 1.16884778e-09] [-4.92624494e-28 -1.67334360e-27 -3.30941839e-10] [ 4.92762615e-28 1.67320006e-27 3.30941839e-10] [-4.92817863e-28 -1.67329576e-27 -3.30941839e-10] [ 4.92403501e-28 1.67343930e-27 3.30941839e-10] [-4.92486374e-28 -1.67348714e-27 -3.30941839e-10] [ 4.92707367e-28 1.67300868e-27 3.30941839e-10]] stress = [-8.17197832e-11 -8.17197832e-11 -8.85175677e-11 1.56875733e-26 -2.54286963e-26 1.59408929e-26] energy per atom = -7.370514209744398 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0