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: EDIP_LAMMPS_JiangMorganSzlufarska_2012_SiC__MO_667792548433_000 ==== 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 15:21:58 -183.508355 0.722637 BFGS: 1 15:21:58 -183.562794 0.473213 BFGS: 2 15:21:59 -183.613976 0.372343 BFGS: 3 15:21:59 -183.625004 0.368493 BFGS: 4 15:22:00 -183.654618 0.339696 BFGS: 5 15:22:00 -183.669940 0.314478 BFGS: 6 15:22:00 -183.689733 0.274921 BFGS: 7 15:22:01 -183.705220 0.239043 BFGS: 8 15:22:01 -183.718139 0.205212 BFGS: 9 15:22:01 -183.728485 0.175963 BFGS: 10 15:22:02 -183.738940 0.144158 BFGS: 11 15:22:02 -183.749605 0.117655 BFGS: 12 15:22:03 -183.758589 0.120186 BFGS: 13 15:22:03 -183.763586 0.090502 BFGS: 14 15:22:04 -183.765771 0.053159 BFGS: 15 15:22:04 -183.766724 0.053698 BFGS: 16 15:22:04 -183.767130 0.054343 BFGS: 17 15:22:05 -183.767398 0.053822 BFGS: 18 15:22:06 -183.767764 0.051889 BFGS: 19 15:22:06 -183.768402 0.047648 BFGS: 20 15:22:07 -183.769414 0.045440 BFGS: 21 15:22:07 -183.770744 0.062557 BFGS: 22 15:22:07 -183.772281 0.066413 BFGS: 23 15:22:07 -183.774117 0.055090 BFGS: 24 15:22:07 -183.776350 0.065639 BFGS: 25 15:22:07 -183.778393 0.054900 BFGS: 26 15:22:07 -183.779383 0.022686 BFGS: 27 15:22:07 -183.779589 0.007403 BFGS: 28 15:22:07 -183.779610 0.002058 BFGS: 29 15:22:07 -183.779612 0.001118 BFGS: 30 15:22:07 -183.779612 0.000253 BFGS: 31 15:22:07 -183.779612 0.000053 BFGS: 32 15:22:07 -183.779612 0.000006 BFGS: 33 15:22:07 -183.779612 0.000001 BFGS: 34 15:22:07 -183.779612 0.000000 BFGS: 35 15:22:07 -183.779612 0.000000 BFGS: 36 15:22:07 -183.779612 0.000000 BFGS: 37 15:22:08 -183.779612 0.000000 BFGS: 38 15:22:08 -183.779612 0.000000 BFGS: 39 15:22:08 -183.779612 0.000000 Minimization converged after 39 steps. Maximum force component: 7.762657917940315e-09 eV/Angstrom Maximum stress component: 2.8548983127832707e-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 6.13835852e-01] [6.66666663e-01 3.33333337e-01 6.13835852e-01] [6.66666663e-01 3.33333337e-01 3.86164148e-01] [3.33333330e-01 6.66666670e-01 3.86164148e-01] [7.62801098e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 7.62801105e-01 0.00000000e+00] [2.37198895e-01 2.37198902e-01 1.06678876e-36] [2.37198895e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.37198902e-01 3.85609362e-36] [7.62801098e-01 7.62801105e-01 0.00000000e+00] [8.66924483e-01 7.33848976e-01 5.00000000e-01] [2.66151024e-01 1.33075517e-01 5.00000000e-01] [8.66924483e-01 1.33075517e-01 5.00000000e-01] [1.33075510e-01 2.66151031e-01 5.00000000e-01] [7.33848969e-01 8.66924490e-01 5.00000000e-01] [1.33075510e-01 8.66924490e-01 5.00000000e-01] [3.80693473e-01 3.33333361e-09 8.14856752e-01] [9.99999997e-01 3.80693480e-01 8.14856752e-01] [6.19306520e-01 6.19306527e-01 8.14856752e-01] [6.19306520e-01 3.33333361e-09 8.14856752e-01] [9.99999997e-01 6.19306527e-01 8.14856752e-01] [3.80693473e-01 3.80693480e-01 8.14856752e-01] [9.99999997e-01 3.80693480e-01 1.85143248e-01] [3.80693473e-01 3.33333361e-09 1.85143248e-01] [6.19306520e-01 6.19306527e-01 1.85143248e-01] [9.99999997e-01 6.19306527e-01 1.85143248e-01] [6.19306520e-01 3.33333361e-09 1.85143248e-01] [3.80693473e-01 3.80693480e-01 1.85143248e-01] [7.90414378e-01 5.80828765e-01 6.88684381e-01] [4.19171235e-01 2.09585622e-01 6.88684381e-01] [7.90414378e-01 2.09585622e-01 6.88684381e-01] [2.09585616e-01 4.19171241e-01 6.88684381e-01] [5.80828759e-01 7.90414384e-01 6.88684381e-01] [2.09585616e-01 7.90414384e-01 6.88684381e-01] [5.80828759e-01 7.90414384e-01 3.11315619e-01] [2.09585616e-01 4.19171241e-01 3.11315619e-01] [2.09585616e-01 7.90414384e-01 3.11315619e-01] [4.19171235e-01 2.09585622e-01 3.11315619e-01] [7.90414378e-01 5.80828765e-01 3.11315619e-01] [7.90414378e-01 2.09585622e-01 3.11315619e-01]] cellpar = Cell([[10.181582766460554, -7.654617106853114e-19, -8.520097520449068e-37], [-5.090791383230277, 8.817509326488683, -2.1441517937758986e-36], [2.2224874777688193e-36, 7.621432614446374e-36, 10.213367557170312]]) forces = [[ 1.68919898e-45 5.79266083e-45 7.76265792e-09] [-2.09162828e-31 -3.62280645e-31 7.76265792e-09] [ 8.36651312e-32 7.24561291e-31 -7.76265792e-09] [ 4.18325656e-32 7.24561291e-32 -7.76265792e-09] [-2.79880327e-10 2.11865989e-29 2.34207955e-47] [ 1.39940163e-10 -2.42383473e-10 5.89403356e-47] [ 1.39940163e-10 2.42383473e-10 -8.23611311e-47] [ 2.79880327e-10 -2.11865989e-29 -2.34207955e-47] [-1.39940163e-10 2.42383473e-10 -5.89403356e-47] [-1.39940163e-10 -2.42383473e-10 8.23611311e-47] [-2.50465263e-26 -6.00670192e-10 1.75085327e-46] [ 5.20195646e-10 3.00335096e-10 -1.31073397e-46] [-5.20195646e-10 3.00335096e-10 -4.40119301e-47] [ 2.50465263e-26 6.00670192e-10 -1.75085327e-46] [-5.20195646e-10 -3.00335096e-10 1.31073397e-46] [ 5.20195646e-10 -3.00335096e-10 4.40119301e-47] [ 2.99561706e-11 -2.03476688e-30 1.85003183e-09] [-1.49780853e-11 2.59428047e-11 1.85003183e-09] [-1.49780853e-11 -2.59428047e-11 1.85003183e-09] [-2.99561706e-11 2.25213526e-30 1.85003183e-09] [ 1.49780853e-11 -2.59428047e-11 1.85003183e-09] [ 1.49780853e-11 2.59428047e-11 1.85003183e-09] [-1.49780853e-11 2.59428047e-11 -1.85003183e-09] [ 2.99561706e-11 -2.17967914e-30 -1.85003183e-09] [-1.49780853e-11 -2.59428047e-11 -1.85003183e-09] [ 1.49780853e-11 -2.59428047e-11 -1.85003183e-09] [-2.99561706e-11 2.10722301e-30 -1.85003183e-09] [ 1.49780853e-11 2.59428047e-11 -1.85003183e-09] [-5.98305997e-26 -2.12462537e-09 -2.09936953e-09] [ 1.83997954e-09 1.06231268e-09 -2.09936953e-09] [-1.83997954e-09 1.06231268e-09 -2.09936953e-09] [-5.60554860e-25 2.12462537e-09 -2.09936953e-09] [-1.83997954e-09 -1.06231268e-09 -2.09936953e-09] [ 1.83997954e-09 -1.06231268e-09 -2.09936953e-09] [-1.83997954e-09 -1.06231268e-09 2.09936953e-09] [-3.53759707e-25 2.12462537e-09 2.09936953e-09] [ 1.83997954e-09 -1.06231268e-09 2.09936953e-09] [ 1.83997954e-09 1.06231268e-09 2.09936953e-09] [ 5.60554860e-25 -2.12462537e-09 2.09936953e-09] [-1.83997954e-09 1.06231268e-09 2.09936953e-09]] stress = [-2.85489831e-11 -2.85489831e-11 7.90634950e-13 -2.28115250e-35 1.18532161e-34 -7.71314461e-27] energy per atom = -4.5944902999088795 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0