element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 15:23:22 -181.738272 0.329483 BFGS: 1 15:23:22 -181.749583 0.326424 BFGS: 2 15:23:22 -181.775933 0.301750 BFGS: 3 15:23:22 -181.783534 0.286054 BFGS: 4 15:23:22 -181.805321 0.225944 BFGS: 5 15:23:22 -181.818175 0.186267 BFGS: 6 15:23:22 -181.831728 0.189284 BFGS: 7 15:23:22 -181.842823 0.238616 BFGS: 8 15:23:22 -181.854324 0.166782 BFGS: 9 15:23:22 -181.864353 0.150451 BFGS: 10 15:23:22 -181.874982 0.131377 BFGS: 11 15:23:22 -181.883201 0.145016 BFGS: 12 15:23:22 -181.887523 0.100607 BFGS: 13 15:23:22 -181.889499 0.064793 BFGS: 14 15:23:22 -181.890639 0.034353 BFGS: 15 15:23:22 -181.891313 0.039141 BFGS: 16 15:23:22 -181.891563 0.024972 BFGS: 17 15:23:22 -181.891636 0.025517 BFGS: 18 15:23:22 -181.891692 0.025401 BFGS: 19 15:23:22 -181.891773 0.024667 BFGS: 20 15:23:22 -181.891865 0.023372 BFGS: 21 15:23:22 -181.891963 0.021748 BFGS: 22 15:23:22 -181.892087 0.019742 BFGS: 23 15:23:22 -181.892296 0.023539 BFGS: 24 15:23:22 -181.892636 0.034536 BFGS: 25 15:23:22 -181.893026 0.032408 BFGS: 26 15:23:22 -181.893253 0.013865 BFGS: 27 15:23:22 -181.893306 0.004345 BFGS: 28 15:23:22 -181.893311 0.002021 BFGS: 29 15:23:22 -181.893312 0.001198 BFGS: 30 15:23:22 -181.893312 0.000302 BFGS: 31 15:23:22 -181.893312 0.000022 BFGS: 32 15:23:22 -181.893312 0.000008 BFGS: 33 15:23:22 -181.893312 0.000003 BFGS: 34 15:23:22 -181.893312 0.000001 BFGS: 35 15:23:22 -181.893312 0.000000 BFGS: 36 15:23:22 -181.893312 0.000000 BFGS: 37 15:23:22 -181.893312 0.000000 Minimization converged after 37 steps. Maximum force component: 4.2403330363042355e-09 eV/Angstrom Maximum stress component: 7.071876760894191e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 6.13097873e-01] [6.66666663e-01 3.33333337e-01 6.13097873e-01] [6.66666663e-01 3.33333337e-01 3.86902127e-01] [3.33333330e-01 6.66666670e-01 3.86902127e-01] [7.58480061e-01 3.33333361e-09 3.82377183e-36] [9.99999997e-01 7.58480068e-01 2.70093862e-36] [2.41519932e-01 2.41519939e-01 0.00000000e+00] [2.41519932e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.41519939e-01 2.86134068e-36] [7.58480061e-01 7.58480068e-01 9.00707903e-37] [8.67613852e-01 7.35227714e-01 5.00000000e-01] [2.64772286e-01 1.32386148e-01 5.00000000e-01] [8.67613852e-01 1.32386148e-01 5.00000000e-01] [1.32386141e-01 2.64772292e-01 5.00000000e-01] [7.35227708e-01 8.67613859e-01 5.00000000e-01] [1.32386141e-01 8.67613859e-01 5.00000000e-01] [3.80181381e-01 3.33333361e-09 8.12508875e-01] [9.99999997e-01 3.80181388e-01 8.12508875e-01] [6.19818612e-01 6.19818619e-01 8.12508875e-01] [6.19818612e-01 3.33333361e-09 8.12508875e-01] [9.99999997e-01 6.19818619e-01 8.12508875e-01] [3.80181381e-01 3.80181388e-01 8.12508875e-01] [9.99999997e-01 3.80181388e-01 1.87491125e-01] [3.80181381e-01 3.33333361e-09 1.87491125e-01] [6.19818612e-01 6.19818619e-01 1.87491125e-01] [9.99999997e-01 6.19818619e-01 1.87491125e-01] [6.19818612e-01 3.33333361e-09 1.87491125e-01] [3.80181381e-01 3.80181388e-01 1.87491125e-01] [7.90619706e-01 5.81239422e-01 6.87235085e-01] [4.18760578e-01 2.09380294e-01 6.87235085e-01] [7.90619706e-01 2.09380294e-01 6.87235085e-01] [2.09380287e-01 4.18760584e-01 6.87235085e-01] [5.81239416e-01 7.90619713e-01 6.87235085e-01] [2.09380287e-01 7.90619713e-01 6.87235085e-01] [5.81239416e-01 7.90619713e-01 3.12764915e-01] [2.09380287e-01 4.18760584e-01 3.12764915e-01] [2.09380287e-01 7.90619713e-01 3.12764915e-01] [4.18760578e-01 2.09380294e-01 3.12764915e-01] [7.90619706e-01 5.81239422e-01 3.12764915e-01] [7.90619706e-01 2.09380294e-01 3.12764915e-01]] cellpar = Cell([[10.153201267996687, 5.579714898434476e-18, -4.1375193646398074e-38], [-5.076600633998344, 8.7929302278215, -1.6502713889778978e-36], [-1.634441367956556e-37, -1.2026606204757472e-36, 10.266412735836315]]) forces = [[-1.66863824e-31 8.67049862e-31 4.24033304e-09] [ 9.17751031e-31 -4.33524931e-31 4.24033304e-09] [ 4.90162482e-31 3.07080160e-31 -4.24033304e-09] [ 1.66863824e-31 -2.89016621e-31 -4.24033304e-09] [ 1.11779870e-09 6.14433334e-28 -4.55512864e-48] [-5.58899352e-10 9.68042074e-10 3.37448819e-31] [-5.58899352e-10 -9.68042074e-10 1.68724409e-31] [-1.11779870e-09 -6.14361080e-28 3.37448819e-31] [ 5.58899352e-10 -9.68042074e-10 1.81683705e-46] [ 5.58899352e-10 9.68042074e-10 -1.68724409e-31] [ 3.10472628e-25 1.96057464e-09 -5.00900590e-32] [-1.69790744e-09 -9.80287320e-10 -4.21811023e-32] [ 1.69790744e-09 -9.80287320e-10 7.90895668e-33] [-4.80185264e-26 -1.96057464e-09 3.72576573e-46] [ 1.69790744e-09 9.80287320e-10 -2.10905512e-32] [-1.69790744e-09 9.80287320e-10 2.10905512e-32] [-2.49480464e-09 -1.37117008e-27 -1.15681037e-09] [ 1.24740232e-09 -2.16056419e-09 -1.15681037e-09] [ 1.24740232e-09 2.16056419e-09 -1.15681037e-09] [ 2.49480464e-09 1.37102557e-27 -1.15681037e-09] [-1.24740232e-09 2.16056419e-09 -1.15681037e-09] [-1.24740232e-09 -2.16056419e-09 -1.15681037e-09] [ 1.24740232e-09 -2.16056419e-09 1.15681037e-09] [-2.49480464e-09 -1.37073656e-27 1.15681037e-09] [ 1.24740232e-09 2.16056419e-09 1.15681037e-09] [-1.24740232e-09 2.16056419e-09 1.15681037e-09] [ 2.49480464e-09 1.37117008e-27 1.15681037e-09] [-1.24740232e-09 -2.16056419e-09 1.15681037e-09] [-4.94056017e-26 3.25579176e-09 8.91445948e-10] [-2.81959838e-09 -1.62789588e-09 8.91445948e-10] [ 2.81959838e-09 -1.62789588e-09 8.91445948e-10] [-6.26638806e-25 -3.25579176e-09 8.91445948e-10] [ 2.81959838e-09 1.62789588e-09 8.91445948e-10] [-2.81959838e-09 1.62789588e-09 8.91445948e-10] [ 2.81959838e-09 1.62789588e-09 -8.91445948e-10] [ 4.94056017e-26 -3.25579176e-09 -8.91445948e-10] [-2.81959838e-09 1.62789588e-09 -8.91445948e-10] [-2.81959838e-09 -1.62789588e-09 -8.91445948e-10] [ 1.04022911e-24 3.25579176e-09 -8.91445948e-10] [ 2.81959838e-09 -1.62789588e-09 -8.91445948e-10]] stress = [-5.43933904e-11 -5.43933904e-11 7.07187676e-11 -7.28227107e-34 1.26132635e-33 -1.58975692e-26] energy per atom = -4.547332804463007 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0