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_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000 ==== 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 15:56:18 -309.604597 0.422096 BFGS: 1 15:56:18 -309.631777 0.258684 BFGS: 2 15:56:19 -309.642152 0.255855 BFGS: 3 15:56:19 -309.644369 0.249114 BFGS: 4 15:56:20 -309.647343 0.236044 BFGS: 5 15:56:20 -309.650054 0.217284 BFGS: 6 15:56:21 -309.657079 0.170597 BFGS: 7 15:56:21 -309.663111 0.172371 BFGS: 8 15:56:22 -309.667664 0.073239 BFGS: 9 15:56:23 -309.669481 0.053421 BFGS: 10 15:56:24 -309.671231 0.054627 BFGS: 11 15:56:26 -309.672865 0.060866 BFGS: 12 15:56:26 -309.673815 0.038443 BFGS: 13 15:56:26 -309.673978 0.007290 BFGS: 14 15:56:27 -309.673988 0.002543 BFGS: 15 15:56:27 -309.673988 0.002462 BFGS: 16 15:56:28 -309.673989 0.002403 BFGS: 17 15:56:28 -309.673990 0.002067 BFGS: 18 15:56:29 -309.673992 0.001711 BFGS: 19 15:56:30 -309.673993 0.001291 BFGS: 20 15:56:31 -309.673994 0.000441 BFGS: 21 15:56:31 -309.673994 0.000053 BFGS: 22 15:56:32 -309.673994 0.000004 BFGS: 23 15:56:32 -309.673994 0.000001 BFGS: 24 15:56:32 -309.673994 0.000000 BFGS: 25 15:56:32 -309.673994 0.000000 BFGS: 26 15:56:33 -309.673994 0.000000 Minimization converged after 26 steps. Maximum force component: 2.7606804064994606e-09 eV/Angstrom Maximum stress component: 2.517854306497949e-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 = [[3.73874470e-31 7.28194371e-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] [4.82262317e-31 9.59635993e-31 6.72619048e-01] [0.00000000e+00 4.79817996e-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] [4.97509025e-31 1.00479533e-30 7.08333333e-01] [0.00000000e+00 3.89499315e-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] [5.24801843e-31 1.08382418e-30 7.67857143e-01] [0.00000000e+00 3.30227680e-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] [5.32891081e-31 1.09511402e-30 8.03571429e-01] [0.00000000e+00 2.85068339e-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] [6.39563735e-31 1.26446154e-30 9.10714286e-01] [0.00000000e+00 1.27010646e-31 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] [6.93744084e-31 1.34349039e-30 9.46428571e-01] [0.00000000e+00 7.76176170e-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([[2.521344685485768, -4.0340974385006185e-21, 3.1503798115570232e-18], [-1.260672342742884, 2.183548549327561, 7.757038050550057e-18], [5.4118643536464544e-17, 1.8508327439414705e-16, 43.23205561556269]]) forces = [[ 4.51375508e-29 1.50393050e-28 3.52631720e-11] [-4.52204254e-29 -1.50297355e-28 -3.52631720e-11] [ 4.54137994e-29 1.50488745e-28 3.52631720e-11] [-4.51375508e-29 -1.50393050e-28 -3.52631720e-11] [ 4.53585497e-29 1.50584441e-28 3.52631720e-11] [-4.54137994e-29 -1.50488745e-28 -3.52631720e-11] [ 3.45592328e-27 1.18191970e-26 2.76068041e-09] [-3.45542603e-27 -1.18187185e-26 -2.76068041e-09] [ 3.45542603e-27 1.18194841e-26 2.76068041e-09] [-3.45537078e-27 -1.18193884e-26 -2.76068041e-09] [ 3.45559178e-27 1.18193884e-26 2.76068041e-09] [-3.45514978e-27 -1.18190056e-26 -2.76068041e-09] [-1.83525419e-28 -6.27790823e-28 -1.46629237e-10] [ 1.83553043e-28 6.27742975e-28 1.46629237e-10] [-1.83608293e-28 -6.27647280e-28 -1.46629237e-10] [ 1.83553043e-28 6.27742975e-28 1.46629237e-10] [-1.83442544e-28 -6.27934366e-28 -1.46629237e-10] [ 1.83497794e-28 6.27742975e-28 1.46629237e-10] [ 1.76904879e-27 6.04760190e-27 1.41274291e-09] [-1.76860679e-27 -6.04836746e-27 -1.41274291e-09] [ 1.76904879e-27 6.04760190e-27 1.41274291e-09] [-1.76838579e-27 -6.04836746e-27 -1.41274291e-09] [ 1.76866204e-27 6.04788899e-27 1.41274291e-09] [-1.76838579e-27 -6.04836746e-27 -1.41274291e-09] [-1.28023773e-28 -4.41054916e-28 -1.02888216e-10] [ 1.27858024e-28 4.41150611e-28 1.02888216e-10] [-1.28106648e-28 -4.40719982e-28 -1.02888216e-10] [ 1.28023773e-28 4.41054916e-28 1.02888216e-10] [-1.28023773e-28 -4.40672134e-28 -1.02888216e-10] [ 1.28023773e-28 4.40672134e-28 1.02888216e-10] [ 1.65956695e-27 5.67658502e-27 1.32599077e-09] [-1.65901445e-27 -5.67715920e-27 -1.32599077e-09] [ 1.66034044e-27 5.67639363e-27 1.32599077e-09] [-1.66045094e-27 -5.67658502e-27 -1.32599077e-09] [ 1.65962220e-27 5.67648933e-27 1.32599077e-09] [-1.65912495e-27 -5.67715920e-27 -1.32599077e-09] [ 1.18546174e-27 4.05431918e-27 9.47014541e-10] [-1.18548937e-27 -4.05431918e-27 -9.47014541e-10] [ 1.18548937e-27 4.05431918e-27 9.47014541e-10] [-1.18548937e-27 -4.05431918e-27 -9.47014541e-10] [ 1.18543412e-27 4.05441487e-27 9.47014541e-10] [-1.18543412e-27 -4.05422348e-27 -9.47014541e-10]] stress = [ 2.51785431e-11 2.51785431e-11 -4.21688878e-12 5.03577568e-28 -1.05397247e-27 -1.10740528e-26] energy per atom = -7.3731903311880735 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0