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: MEAM_LAMMPS_DuLenoskyHennig_2011_Si__MO_883726743759_001 ==== 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 16:07:49 -181.632502 0.324401 BFGS: 1 16:07:49 -181.648815 0.315862 BFGS: 2 16:07:49 -181.690016 0.272039 BFGS: 3 16:07:49 -181.695376 0.266299 BFGS: 4 16:07:49 -181.727583 0.233574 BFGS: 5 16:07:49 -181.749275 0.203351 BFGS: 6 16:07:49 -181.763947 0.172723 BFGS: 7 16:07:49 -181.776447 0.170324 BFGS: 8 16:07:49 -181.790778 0.151980 BFGS: 9 16:07:49 -181.806278 0.125633 BFGS: 10 16:07:49 -181.817587 0.137353 BFGS: 11 16:07:49 -181.823767 0.107536 BFGS: 12 16:07:49 -181.827944 0.070608 BFGS: 13 16:07:49 -181.829846 0.050976 BFGS: 14 16:07:49 -181.830600 0.057526 BFGS: 15 16:07:49 -181.830964 0.059730 BFGS: 16 16:07:49 -181.831329 0.059036 BFGS: 17 16:07:49 -181.831673 0.055095 BFGS: 18 16:07:49 -181.831950 0.049552 BFGS: 19 16:07:49 -181.832184 0.044585 BFGS: 20 16:07:49 -181.832469 0.040175 BFGS: 21 16:07:49 -181.832880 0.036495 BFGS: 22 16:07:49 -181.833441 0.034334 BFGS: 23 16:07:49 -181.834153 0.052819 BFGS: 24 16:07:49 -181.835036 0.070938 BFGS: 25 16:07:49 -181.836047 0.062633 BFGS: 26 16:07:50 -181.836987 0.047137 BFGS: 27 16:07:50 -181.837704 0.040926 BFGS: 28 16:07:50 -181.838229 0.035087 BFGS: 29 16:07:50 -181.838625 0.037553 BFGS: 30 16:07:50 -181.838880 0.021712 BFGS: 31 16:07:50 -181.838975 0.006071 BFGS: 32 16:07:50 -181.838993 0.002925 BFGS: 33 16:07:50 -181.838997 0.001583 BFGS: 34 16:07:50 -181.838998 0.000591 BFGS: 35 16:07:50 -181.838998 0.000162 BFGS: 36 16:07:50 -181.838998 0.000048 BFGS: 37 16:07:50 -181.838998 0.000011 BFGS: 38 16:07:50 -181.838998 0.000001 BFGS: 39 16:07:50 -181.838998 0.000000 BFGS: 40 16:07:50 -181.838998 0.000000 BFGS: 41 16:07:50 -181.838998 0.000000 Minimization converged after 41 steps. Maximum force component: 5.143053344415842e-09 eV/Angstrom Maximum stress component: 4.589653578242408e-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 6.12565340e-01] [6.66666663e-01 3.33333337e-01 6.12565340e-01] [6.66666663e-01 3.33333337e-01 3.87434660e-01] [3.33333330e-01 6.66666670e-01 3.87434660e-01] [7.56509168e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 7.56509174e-01 1.06356568e-36] [2.43490826e-01 2.43490832e-01 0.00000000e+00] [2.43490826e-01 3.33333361e-09 7.19098660e-37] [9.99999997e-01 2.43490832e-01 4.86640009e-36] [7.56509168e-01 7.56509174e-01 2.73929978e-36] [8.67707647e-01 7.35415304e-01 5.00000000e-01] [2.64584696e-01 1.32292353e-01 5.00000000e-01] [8.67707647e-01 1.32292353e-01 5.00000000e-01] [1.32292346e-01 2.64584703e-01 5.00000000e-01] [7.35415297e-01 8.67707654e-01 5.00000000e-01] [1.32292346e-01 8.67707654e-01 5.00000000e-01] [3.79570906e-01 3.33333361e-09 8.13168089e-01] [9.99999997e-01 3.79570913e-01 8.13168089e-01] [6.20429087e-01 6.20429094e-01 8.13168089e-01] [6.20429087e-01 3.33333361e-09 8.13168089e-01] [9.99999997e-01 6.20429094e-01 8.13168089e-01] [3.79570906e-01 3.79570913e-01 8.13168089e-01] [9.99999997e-01 3.79570913e-01 1.86831911e-01] [3.79570906e-01 3.33333361e-09 1.86831911e-01] [6.20429087e-01 6.20429094e-01 1.86831911e-01] [9.99999997e-01 6.20429094e-01 1.86831911e-01] [6.20429087e-01 3.33333361e-09 1.86831911e-01] [3.79570906e-01 3.79570913e-01 1.86831911e-01] [7.91534575e-01 5.83069160e-01 6.87350710e-01] [4.16930840e-01 2.08465425e-01 6.87350710e-01] [7.91534575e-01 2.08465425e-01 6.87350710e-01] [2.08465418e-01 4.16930847e-01 6.87350710e-01] [5.83069153e-01 7.91534582e-01 6.87350710e-01] [2.08465418e-01 7.91534582e-01 6.87350710e-01] [5.83069153e-01 7.91534582e-01 3.12649290e-01] [2.08465418e-01 4.16930847e-01 3.12649290e-01] [2.08465418e-01 7.91534582e-01 3.12649290e-01] [4.16930840e-01 2.08465425e-01 3.12649290e-01] [7.91534575e-01 5.83069160e-01 3.12649290e-01] [7.91534575e-01 2.08465425e-01 3.12649290e-01]] cellpar = Cell([[10.081486409819371, -1.9418662170177952e-17, 7.986801311904179e-38], [-5.040743204909686, 8.730823338811154, 5.5022109150543736e-36], [-3.2006897820969718e-37, 2.8667030836470163e-36, 10.355437908731137]]) forces = [[ 8.28426093e-32 -1.43487608e-31 5.14305334e-09] [-1.58963034e-46 1.42375504e-45 5.14305334e-09] [ 1.65685219e-31 -1.42407417e-45 -5.14305334e-09] [ 1.65685219e-31 -1.42407417e-45 -5.14305334e-09] [-1.43212983e-09 2.75863391e-27 -1.13456845e-47] [ 7.16064914e-10 -1.24026081e-09 -7.81618905e-46] [ 7.16064914e-10 1.24026081e-09 7.92964590e-46] [ 1.43212983e-09 -2.75857113e-27 1.13456845e-47] [-7.16064914e-10 1.24026081e-09 7.81618905e-46] [-7.16064914e-10 -1.24026081e-09 -7.92964590e-46] [-1.55659324e-25 -5.55600962e-10 -3.52683926e-46] [ 4.81164548e-10 2.77800481e-10 1.80153867e-46] [-4.81164548e-10 2.77800481e-10 1.72530059e-46] [ 9.05092453e-26 5.55600962e-10 3.52683926e-46] [-4.81164548e-10 -2.77800481e-10 -1.80153867e-46] [ 4.81164548e-10 -2.77800481e-10 -1.72530059e-46] [-2.27910279e-09 4.39022763e-27 -7.07821840e-10] [ 1.13955139e-09 -1.97376091e-09 -7.07821840e-10] [ 1.13955139e-09 1.97376091e-09 -7.07821840e-10] [ 2.27910279e-09 -4.38936671e-27 -7.07821840e-10] [-1.13955139e-09 1.97376091e-09 -7.07821840e-10] [-1.13955139e-09 -1.97376091e-09 -7.07821840e-10] [ 1.13955139e-09 -1.97376091e-09 7.07821840e-10] [-2.27910279e-09 4.39008415e-27 7.07821840e-10] [ 1.13955139e-09 1.97376091e-09 7.07821840e-10] [-1.13955139e-09 1.97376091e-09 7.07821840e-10] [ 2.27910279e-09 -4.39008415e-27 7.07821840e-10] [-1.13955139e-09 -1.97376091e-09 7.07821840e-10] [-6.95441222e-26 3.90443867e-10 -6.59262917e-10] [-3.38134307e-10 -1.95221933e-10 -6.59262917e-10] [ 3.38134307e-10 -1.95221933e-10 -6.59262917e-10] [ 3.02434374e-26 -3.90443867e-10 -6.59262917e-10] [ 3.38134307e-10 1.95221933e-10 -6.59262917e-10] [-3.38134307e-10 1.95221933e-10 -6.59262917e-10] [ 3.38134307e-10 1.95221933e-10 6.59262917e-10] [ 6.95441222e-26 -3.90443867e-10 6.59262917e-10] [-3.38134307e-10 1.95221933e-10 6.59262917e-10] [-3.38134307e-10 -1.95221933e-10 6.59262917e-10] [-3.02434374e-26 3.90443867e-10 6.59262917e-10] [ 3.38134307e-10 -1.95221933e-10 6.59262917e-10]] stress = [ 4.58965358e-11 4.58965358e-11 1.76706245e-11 -1.36331681e-34 7.87111328e-35 3.52123022e-27] energy per atom = -4.545974952000501 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0