element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 16:00:44 -64.217433 1.815033 BFGS: 1 16:00:44 -64.469405 1.245587 BFGS: 2 16:00:44 -64.519023 1.127413 BFGS: 3 16:00:44 -64.645428 1.306422 BFGS: 4 16:00:44 -64.837319 1.849827 BFGS: 5 16:00:44 -65.168819 2.619542 BFGS: 6 16:00:44 -65.600141 2.971596 BFGS: 7 16:00:44 -65.902423 2.442759 BFGS: 8 16:00:44 -66.075374 2.289104 BFGS: 9 16:00:44 -66.211363 2.639335 BFGS: 10 16:00:44 -66.352298 2.745563 BFGS: 11 16:00:44 -66.499926 2.681836 BFGS: 12 16:00:44 -66.647079 2.466478 BFGS: 13 16:00:44 -66.782989 2.113747 BFGS: 14 16:00:44 -66.895048 1.643721 BFGS: 15 16:00:44 -66.977243 1.061427 BFGS: 16 16:00:44 -67.024392 0.671873 BFGS: 17 16:00:44 -67.036297 0.641294 BFGS: 18 16:00:44 -67.040605 0.623882 BFGS: 19 16:00:44 -67.065077 0.510727 BFGS: 20 16:00:44 -67.083531 0.398058 BFGS: 21 16:00:44 -67.097033 0.286541 BFGS: 22 16:00:44 -67.106044 0.241663 BFGS: 23 16:00:44 -67.111088 0.203610 BFGS: 24 16:00:44 -67.116539 0.318044 BFGS: 25 16:00:44 -67.122057 0.354915 BFGS: 26 16:00:44 -67.124897 0.260214 BFGS: 27 16:00:44 -67.125722 0.150675 BFGS: 28 16:00:44 -67.125871 0.149154 BFGS: 29 16:00:44 -67.125939 0.148705 BFGS: 30 16:00:44 -67.125975 0.148404 BFGS: 31 16:00:44 -67.125991 0.148357 BFGS: 32 16:00:44 -67.126012 0.148173 BFGS: 33 16:00:44 -67.126025 0.148080 BFGS: 34 16:00:44 -67.126103 0.147436 BFGS: 35 16:00:44 -67.126261 0.145959 BFGS: 36 16:00:44 -67.126706 0.164205 BFGS: 37 16:00:44 -67.127742 0.208998 BFGS: 38 16:00:44 -67.130012 0.253484 BFGS: 39 16:00:44 -67.133743 0.252424 BFGS: 40 16:00:44 -67.137279 0.159582 BFGS: 41 16:00:44 -67.138755 0.050255 BFGS: 42 16:00:44 -67.138952 0.005960 BFGS: 43 16:00:44 -67.138961 0.000390 BFGS: 44 16:00:44 -67.138961 0.000029 BFGS: 45 16:00:44 -67.138961 0.000004 BFGS: 46 16:00:44 -67.138961 0.000001 BFGS: 47 16:00:44 -67.138961 0.000000 BFGS: 48 16:00:44 -67.138961 0.000000 Minimization converged after 48 steps. Maximum force component: 1.9587802838061394e-09 eV/Angstrom Maximum stress component: 1.0824261493886539e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[9.35267977e-36 2.87200047e-01 0.00000000e+00] [9.51458788e-38 7.12799953e-01 0.00000000e+00] [8.76537155e-36 7.87200047e-01 5.00000000e-01] [1.26544695e-53 2.12799953e-01 5.00000000e-01] [5.00000000e-01 2.87200047e-01 5.00000000e-01] [5.00000000e-01 7.12799953e-01 5.00000000e-01] [5.00000000e-01 7.87200047e-01 0.00000000e+00] [5.00000000e-01 2.12799953e-01 0.00000000e+00] [2.16517323e-01 1.00000000e+00 0.00000000e+00] [7.83482677e-01 1.00000000e+00 5.73971923e-42] [2.16517323e-01 5.00000000e-01 5.00000000e-01] [7.83482677e-01 5.00000000e-01 5.00000000e-01] [7.16517323e-01 1.00000000e+00 5.00000000e-01] [2.83482677e-01 1.00000000e+00 5.00000000e-01] [7.16517323e-01 5.00000000e-01 7.89658167e-34] [2.83482677e-01 5.00000000e-01 7.89658167e-34]] cellpar = Cell([[5.246611772864692, -1.4926219760157614e-54, -1.0171083016222884e-37], [-1.7622962377353577e-53, 9.758942888995582, -6.7910424480929366e-18], [-2.2662312446626373e-37, -1.9501689116343336e-18, 4.877882672484564]]) forces = [[ 3.23347415e-32 1.57619107e-09 -1.09683811e-27] [ 2.84632837e-63 -1.57619107e-09 1.09683811e-27] [-2.84632837e-63 1.57619107e-09 -1.09683811e-27] [-3.23347415e-32 -1.57619107e-09 1.09683811e-27] [-2.84632837e-63 1.57619107e-09 -1.09683811e-27] [ 2.84632837e-63 -1.57619107e-09 1.09683811e-27] [-2.84632837e-63 1.57619107e-09 -1.09683811e-27] [ 2.84632837e-63 -1.57619107e-09 1.09683811e-27] [-1.95878028e-09 5.57258403e-64 3.79729199e-47] [ 1.95878028e-09 -5.57258403e-64 -3.79729199e-47] [-1.95878028e-09 5.57258403e-64 3.79729199e-47] [ 1.95878028e-09 -5.57258403e-64 -3.79729199e-47] [-1.95878028e-09 5.57258403e-64 3.79729199e-47] [ 1.95878028e-09 -5.57258403e-64 -3.79729199e-47] [-1.95878028e-09 5.57258403e-64 3.79729199e-47] [ 1.95878028e-09 -5.57258403e-64 -3.79729199e-47]] stress = [ 3.30003945e-11 4.71090454e-11 -1.08242615e-10 3.13867304e-26 6.02032855e-35 4.35260462e-54] energy per atom = -4.196185053768888 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0