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: EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_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 15:54:20 -309.635359 0.522457 BFGS: 1 15:54:20 -309.660917 0.330381 BFGS: 2 15:54:20 -309.673437 0.280978 BFGS: 3 15:54:21 -309.677003 0.266869 BFGS: 4 15:54:21 -309.680273 0.262181 BFGS: 5 15:54:21 -309.683926 0.246455 BFGS: 6 15:54:22 -309.691607 0.208537 BFGS: 7 15:54:22 -309.700480 0.195593 BFGS: 8 15:54:22 -309.708408 0.172849 BFGS: 9 15:54:23 -309.714100 0.119171 BFGS: 10 15:54:23 -309.716088 0.074441 BFGS: 11 15:54:23 -309.717347 0.059415 BFGS: 12 15:54:23 -309.719363 0.065736 BFGS: 13 15:54:23 -309.720414 0.048607 BFGS: 14 15:54:23 -309.720739 0.016611 BFGS: 15 15:54:23 -309.720780 0.017641 BFGS: 16 15:54:23 -309.720797 0.017723 BFGS: 17 15:54:23 -309.720841 0.017078 BFGS: 18 15:54:23 -309.720924 0.017292 BFGS: 19 15:54:23 -309.721052 0.019734 BFGS: 20 15:54:23 -309.721153 0.012798 BFGS: 21 15:54:23 -309.721186 0.003598 BFGS: 22 15:54:23 -309.721189 0.000272 BFGS: 23 15:54:24 -309.721189 0.000027 BFGS: 24 15:54:24 -309.721189 0.000003 BFGS: 25 15:54:24 -309.721189 0.000000 BFGS: 26 15:54:24 -309.721189 0.000000 BFGS: 27 15:54:25 -309.721189 0.000000 Minimization converged after 27 steps. Maximum force component: 4.616823627404781e-09 eV/Angstrom Maximum stress component: 1.6608777932584528e-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 = [[2.80379521e-31 6.78232326e-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] [2.64532353e-31 5.87801349e-31 6.72619048e-01] [0.00000000e+00 2.71292930e-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] [2.15585151e-31 5.87801349e-31 7.08333333e-01] [0.00000000e+00 2.93900675e-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] [1.65935099e-31 7.23447814e-31 7.67857143e-01] [0.00000000e+00 2.93900675e-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] [4.06939396e-31 8.13878791e-31 8.03571429e-01] [0.00000000e+00 1.80861954e-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] [2.51714050e-31 5.42585861e-31 9.10714286e-01] [0.00000000e+00 1.07386785e-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] [3.15102718e-31 9.04309768e-31 9.46428571e-01] [0.00000000e+00 5.08674244e-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([[2.518213737173697, 1.7423844688282675e-19, 1.8192911952355157e-17], [-1.2591068685868485, 2.180837068551374, 4.8651196889488934e-17], [3.130261471618598e-16, 1.1469137637484612e-15, 43.17837103537027]]) forces = [[-3.34701490e-26 -1.22633125e-25 -4.61682363e-09] [ 3.34701490e-26 1.22633125e-25 4.61682363e-09] [-3.34701490e-26 -1.22633125e-25 -4.61682363e-09] [ 3.34701490e-26 1.22633125e-25 4.61682363e-09] [-3.34701490e-26 -1.22633125e-25 -4.61682363e-09] [ 3.34701490e-26 1.22633125e-25 4.61682363e-09] [-4.46121744e-27 -1.63453808e-26 -6.15351004e-10] [ 4.46149335e-27 1.63450941e-26 6.15351004e-10] [-4.46077599e-27 -1.63447118e-26 -6.15351004e-10] [ 4.46154853e-27 1.63451897e-26 6.15351004e-10] [-4.46127262e-27 -1.63445206e-26 -6.15351004e-10] [ 4.46156922e-27 1.63450941e-26 6.15351004e-10] [-1.74936873e-26 -6.40943835e-26 -2.41300047e-09] [ 1.74937424e-26 6.40942879e-26 2.41300047e-09] [-1.74934113e-26 -6.40944791e-26 -2.41300047e-09] [ 1.74937424e-26 6.40942879e-26 2.41300047e-09] [-1.74935217e-26 -6.40944791e-26 -2.41300047e-09] [ 1.74937976e-26 6.40941923e-26 2.41300047e-09] [-2.23843106e-26 -8.20110886e-26 -3.08752221e-09] [ 2.23837312e-26 8.20113276e-26 3.08752221e-09] [-2.23840071e-26 -8.20112320e-26 -3.08752221e-09] [ 2.23838692e-26 8.20110886e-26 3.08752221e-09] [-2.23837588e-26 -8.20112798e-26 -3.08752221e-09] [ 2.23837036e-26 8.20111842e-26 3.08752221e-09] [-1.36855583e-26 -5.01418675e-26 -1.88772032e-09] [ 1.36856410e-26 5.01417241e-26 1.88772032e-09] [-1.36855583e-26 -5.01418675e-26 -1.88772032e-09] [ 1.36857790e-26 5.01416763e-26 1.88772032e-09] [-1.36855583e-26 -5.01418675e-26 -1.88772032e-09] [ 1.36857790e-26 5.01416763e-26 1.88772032e-09] [-1.74799167e-26 -6.40453330e-26 -2.41114665e-09] [ 1.74799167e-26 6.40455241e-26 2.41114665e-09] [-1.74796960e-26 -6.40455241e-26 -2.41114665e-09] [ 1.74798615e-26 6.40454285e-26 2.41114665e-09] [-1.74797511e-26 -6.40454285e-26 -2.41114665e-09] [ 1.74797787e-26 6.40455719e-26 2.41114665e-09] [-1.58415277e-26 -5.80404340e-26 -2.18508115e-09] [ 1.58418588e-26 5.80400517e-26 2.18508115e-09] [-1.58414173e-26 -5.80402428e-26 -2.18508115e-09] [ 1.58413070e-26 5.80402428e-26 2.18508115e-09] [-1.58415277e-26 -5.80402428e-26 -2.18508115e-09] [ 1.58415277e-26 5.80402428e-26 2.18508115e-09]] stress = [-3.72398507e-12 -3.72398507e-12 1.66087779e-11 -1.38652481e-26 2.33319078e-26 -1.59373643e-27] energy per atom = -7.374314033582711 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0