element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: MEAM_LAMMPS_LenoskySadighAlonso_2000_Si__MO_533426548156_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 17:35:49 -209.145829 0.288412 BFGS: 1 17:35:49 -209.156708 0.281837 BFGS: 2 17:35:49 -209.189347 0.239937 BFGS: 3 17:35:49 -209.193572 0.232883 BFGS: 4 17:35:49 -209.220226 0.190749 BFGS: 5 17:35:50 -209.241642 0.153086 BFGS: 6 17:35:50 -209.260276 0.143672 BFGS: 7 17:35:50 -209.277274 0.152829 BFGS: 8 17:35:50 -209.293036 0.149137 BFGS: 9 17:35:51 -209.307165 0.127752 BFGS: 10 17:35:51 -209.318033 0.078122 BFGS: 11 17:35:51 -209.321155 0.032823 BFGS: 12 17:35:51 -209.321968 0.013574 BFGS: 13 17:35:51 -209.322125 0.008761 BFGS: 14 17:35:52 -209.322144 0.004874 BFGS: 15 17:35:52 -209.322153 0.001145 BFGS: 16 17:35:52 -209.322155 0.000187 BFGS: 17 17:35:53 -209.322155 0.000044 BFGS: 18 17:35:53 -209.322155 0.000004 BFGS: 19 17:35:53 -209.322155 0.000001 BFGS: 20 17:35:53 -209.322155 0.000000 BFGS: 21 17:35:53 -209.322155 0.000000 BFGS: 22 17:35:54 -209.322155 0.000000 Minimization converged after 22 steps. Maximum force component: 1.4930759001848446e-09 eV/Angstrom Maximum stress component: 3.4491770930328035e-12 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [8.07956450e-36 5.00000000e-01 2.50000000e-01] [6.38868935e-38 5.00000000e-01 7.50000000e-01] [6.83702665e-01 6.83702665e-01 6.83702665e-01] [3.16297335e-01 3.16297335e-01 6.83702665e-01] [3.16297335e-01 6.83702665e-01 3.16297335e-01] [6.83702665e-01 3.16297335e-01 3.16297335e-01] [1.83702665e-01 1.83702665e-01 8.16297335e-01] [8.16297335e-01 8.16297335e-01 8.16297335e-01] [1.83702665e-01 8.16297335e-01 1.83702665e-01] [8.16297335e-01 1.83702665e-01 1.83702665e-01] [3.16297335e-01 3.16297335e-01 3.16297335e-01] [6.83702665e-01 6.83702665e-01 3.16297335e-01] [6.83702665e-01 3.16297335e-01 6.83702665e-01] [3.16297335e-01 6.83702665e-01 6.83702665e-01] [8.16297335e-01 8.16297335e-01 1.83702665e-01] [1.83702665e-01 1.83702665e-01 1.83702665e-01] [8.16297335e-01 1.83702665e-01 8.16297335e-01] [1.83702665e-01 8.16297335e-01 8.16297335e-01] [1.38421363e-37 3.07443779e-01 1.17512741e-01] [0.00000000e+00 6.92556221e-01 1.17512741e-01] [1.25776307e-37 3.07443779e-01 8.82487259e-01] [0.00000000e+00 6.92556221e-01 8.82487259e-01] [1.17512741e-01 0.00000000e+00 3.07443779e-01] [1.17512741e-01 0.00000000e+00 6.92556221e-01] [8.82487259e-01 4.74789653e-36 3.07443779e-01] [8.82487259e-01 0.00000000e+00 6.92556221e-01] [3.07443779e-01 1.17512741e-01 0.00000000e+00] [6.92556221e-01 1.17512741e-01 0.00000000e+00] [3.07443779e-01 8.82487259e-01 0.00000000e+00] [6.92556221e-01 8.82487259e-01 0.00000000e+00] [8.07443779e-01 5.00000000e-01 3.82487259e-01] [1.92556221e-01 5.00000000e-01 3.82487259e-01] [8.07443779e-01 5.00000000e-01 6.17512741e-01] [1.92556221e-01 5.00000000e-01 6.17512741e-01] [5.00000000e-01 6.17512741e-01 1.92556221e-01] [5.00000000e-01 6.17512741e-01 8.07443779e-01] [5.00000000e-01 3.82487259e-01 1.92556221e-01] [5.00000000e-01 3.82487259e-01 8.07443779e-01] [6.17512741e-01 8.07443779e-01 5.00000000e-01] [6.17512741e-01 1.92556221e-01 5.00000000e-01] [3.82487259e-01 8.07443779e-01 5.00000000e-01] [3.82487259e-01 1.92556221e-01 5.00000000e-01]] cellpar = Cell([[10.1409641726775, 1.3843112082921677e-33, -6.126025901943024e-33], [5.468497812361568e-32, 10.1409641726775, -9.59160027090966e-19], [7.269059206048002e-33, -9.59160027090972e-19, 10.1409641726775]]) forces = [[ 2.49994068e-31 2.08328390e-32 -1.97042669e-51] [-2.70826907e-31 -4.16656780e-32 4.16656780e-32] [ 2.24681465e-64 4.16656780e-32 -3.94085337e-51] [ 4.19496907e-64 8.33313560e-32 -4.16656780e-32] [ 1.49330120e-65 -1.97042669e-51 2.08328390e-32] [-4.16656780e-32 -7.88170674e-51 8.33313560e-32] [ 1.49307590e-09 1.49307590e-09 1.49307590e-09] [-1.49307590e-09 -1.49307590e-09 1.49307590e-09] [-1.49307590e-09 1.49307590e-09 -1.49307590e-09] [ 1.49307590e-09 -1.49307590e-09 -1.49307590e-09] [ 1.49307590e-09 1.49307590e-09 -1.49307590e-09] [-1.49307590e-09 -1.49307590e-09 -1.49307590e-09] [ 1.49307590e-09 -1.49307590e-09 1.49307590e-09] [-1.49307590e-09 1.49307590e-09 1.49307590e-09] [-1.49307590e-09 -1.49307590e-09 -1.49307590e-09] [ 1.49307590e-09 1.49307590e-09 -1.49307590e-09] [ 1.49307590e-09 -1.49307590e-09 1.49307590e-09] [-1.49307590e-09 1.49307590e-09 1.49307590e-09] [-1.49307590e-09 -1.49307590e-09 1.49307590e-09] [ 1.49307590e-09 1.49307590e-09 1.49307590e-09] [-1.49307590e-09 1.49307590e-09 -1.49307590e-09] [ 1.49307590e-09 -1.49307590e-09 -1.49307590e-09] [ 8.33313560e-32 4.15004717e-11 -1.32518970e-09] [-1.17368867e-42 -4.15004717e-11 -1.32518970e-09] [-8.33313560e-32 4.15004717e-11 1.32518970e-09] [ 7.26107487e-43 -4.15004717e-11 1.32518970e-09] [-1.32518970e-09 -4.00855907e-30 4.15004717e-11] [-1.32518970e-09 4.00855907e-30 -4.15004717e-11] [ 1.32518970e-09 -3.84189635e-30 4.15004717e-11] [ 1.32518970e-09 3.84189635e-30 -4.15004717e-11] [ 4.15004717e-11 -1.32518970e-09 1.25423385e-28] [-4.15004717e-11 -1.32518970e-09 1.25340053e-28] [ 4.15004717e-11 1.32518970e-09 -1.25423385e-28] [-4.15004717e-11 1.32518970e-09 -1.25340053e-28] [ 4.15004717e-11 -1.25381719e-28 1.32518970e-09] [-4.15004717e-11 -1.25465050e-28 1.32518970e-09] [ 4.15004717e-11 1.25194223e-28 -1.32518970e-09] [-4.15004717e-11 1.25381719e-28 -1.32518970e-09] [-2.08328390e-32 -1.32518970e-09 -4.15004717e-11] [-1.45829873e-31 -1.32518970e-09 4.15004717e-11] [-1.87495551e-31 1.32518970e-09 -4.15004717e-11] [-6.24985170e-32 1.32518970e-09 4.15004717e-11] [-1.32518970e-09 4.15004717e-11 -4.07105758e-30] [-1.32518970e-09 -4.15004717e-11 3.88356203e-30] [ 1.32518970e-09 4.15004717e-11 -3.80023068e-30] [ 1.32518970e-09 -4.15004717e-11 3.82106351e-30]] stress = [3.44917709e-12 3.44917709e-12 3.44917709e-12 5.18072904e-29 3.99522008e-35 5.66055165e-52] energy per atom = -4.550481624715842 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0