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_HuangDongLiu_2018_Si__MO_050147023220_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 16:38:18 -210.138914 0.762455 BFGS: 1 16:38:18 -210.292163 0.414155 BFGS: 2 16:38:18 -210.375866 0.170816 BFGS: 3 16:38:18 -210.386930 0.163653 BFGS: 4 16:38:18 -210.392571 0.157412 BFGS: 5 16:38:18 -210.395081 0.153377 BFGS: 6 16:38:18 -210.398559 0.145791 BFGS: 7 16:38:18 -210.403319 0.133135 BFGS: 8 16:38:18 -210.412692 0.126486 BFGS: 9 16:38:18 -210.424380 0.122816 BFGS: 10 16:38:18 -210.435354 0.111506 BFGS: 11 16:38:18 -210.442114 0.050461 BFGS: 12 16:38:18 -210.442772 0.014541 BFGS: 13 16:38:18 -210.442847 0.000575 BFGS: 14 16:38:18 -210.442847 0.000103 BFGS: 15 16:38:18 -210.442847 0.000015 BFGS: 16 16:38:18 -210.442847 0.000003 BFGS: 17 16:38:18 -210.442847 0.000000 BFGS: 18 16:38:18 -210.442847 0.000000 Minimization converged after 18 steps. Maximum force component: 7.272298249705325e-09 eV/Angstrom Maximum stress component: 4.030741554466521e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 1.89238273e-35 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] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [3.29138323e-36 5.00000000e-01 7.50000000e-01] [6.83815379e-01 6.83815379e-01 6.83815379e-01] [3.16184621e-01 3.16184621e-01 6.83815379e-01] [3.16184621e-01 6.83815379e-01 3.16184621e-01] [6.83815379e-01 3.16184621e-01 3.16184621e-01] [1.83815379e-01 1.83815379e-01 8.16184621e-01] [8.16184621e-01 8.16184621e-01 8.16184621e-01] [1.83815379e-01 8.16184621e-01 1.83815379e-01] [8.16184621e-01 1.83815379e-01 1.83815379e-01] [3.16184621e-01 3.16184621e-01 3.16184621e-01] [6.83815379e-01 6.83815379e-01 3.16184621e-01] [6.83815379e-01 3.16184621e-01 6.83815379e-01] [3.16184621e-01 6.83815379e-01 6.83815379e-01] [8.16184621e-01 8.16184621e-01 1.83815379e-01] [1.83815379e-01 1.83815379e-01 1.83815379e-01] [8.16184621e-01 1.83815379e-01 8.16184621e-01] [1.83815379e-01 8.16184621e-01 8.16184621e-01] [8.02712513e-37 3.05557276e-01 1.18585498e-01] [0.00000000e+00 6.94442724e-01 1.18585498e-01] [0.00000000e+00 3.05557276e-01 8.81414502e-01] [0.00000000e+00 6.94442724e-01 8.81414502e-01] [1.18585498e-01 2.83857409e-35 3.05557276e-01] [1.18585498e-01 3.78476546e-35 6.94442724e-01] [8.81414502e-01 9.46191365e-36 3.05557276e-01] [8.81414502e-01 0.00000000e+00 6.94442724e-01] [3.05557276e-01 1.18585498e-01 0.00000000e+00] [6.94442724e-01 1.18585498e-01 0.00000000e+00] [3.05557276e-01 8.81414502e-01 0.00000000e+00] [6.94442724e-01 8.81414502e-01 0.00000000e+00] [8.05557276e-01 5.00000000e-01 3.81414502e-01] [1.94442724e-01 5.00000000e-01 3.81414502e-01] [8.05557276e-01 5.00000000e-01 6.18585498e-01] [1.94442724e-01 5.00000000e-01 6.18585498e-01] [5.00000000e-01 6.18585498e-01 1.94442724e-01] [5.00000000e-01 6.18585498e-01 8.05557276e-01] [5.00000000e-01 3.81414502e-01 1.94442724e-01] [5.00000000e-01 3.81414502e-01 8.05557276e-01] [6.18585498e-01 8.05557276e-01 5.00000000e-01] [6.18585498e-01 1.94442724e-01 5.00000000e-01] [3.81414502e-01 8.05557276e-01 5.00000000e-01] [3.81414502e-01 1.94442724e-01 5.00000000e-01]] cellpar = Cell([[10.177274998662792, 6.831102152915336e-32, 5.2155932170610754e-33], [8.427061397316676e-32, 10.177274998662792, -1.9695153113343996e-18], [-3.0577806822392826e-34, -1.9695153113343957e-18, 10.177274998662792]]) forces = [[-6.97502349e-64 -8.36297330e-32 1.67259466e-31] [ 6.92477009e-64 8.36297330e-32 -1.61841003e-50] [ 1.67259466e-31 8.09205016e-51 -4.18148665e-32] [-1.25633523e-66 -8.09205016e-51 4.18148665e-32] [ 4.18148665e-32 1.67259466e-31 -3.23682007e-50] [ 1.25444600e-31 8.41998348e-64 6.42871498e-65] [-2.40386849e-10 -2.40386849e-10 -2.40386849e-10] [ 2.40386849e-10 2.40386849e-10 -2.40386849e-10] [ 2.40386849e-10 -2.40386849e-10 2.40386849e-10] [-2.40386849e-10 2.40386849e-10 2.40386849e-10] [-2.40386849e-10 -2.40386849e-10 2.40386849e-10] [ 2.40386849e-10 2.40386849e-10 2.40386849e-10] [-2.40386849e-10 2.40386849e-10 -2.40386849e-10] [ 2.40386849e-10 -2.40386849e-10 -2.40386849e-10] [ 2.40386849e-10 2.40386849e-10 2.40386849e-10] [-2.40386849e-10 -2.40386849e-10 2.40386849e-10] [-2.40386849e-10 2.40386849e-10 -2.40386849e-10] [ 2.40386849e-10 -2.40386849e-10 -2.40386849e-10] [ 2.40386849e-10 2.40386849e-10 -2.40386849e-10] [-2.40386849e-10 -2.40386849e-10 -2.40386849e-10] [ 2.40386849e-10 -2.40386849e-10 2.40386849e-10] [-2.40386849e-10 2.40386849e-10 2.40386849e-10] [ 1.67259466e-31 -8.37640152e-10 7.27229825e-09] [ 6.71739150e-42 8.37640152e-10 7.27229825e-09] [-1.67259466e-31 -8.37640152e-10 -7.27229825e-09] [ 7.15438653e-42 8.37640152e-10 -7.27229825e-09] [ 7.27229825e-09 1.62268127e-28 -8.37640152e-10] [ 7.27229825e-09 -1.62100867e-28 8.37640152e-10] [-7.27229825e-09 1.61933608e-28 -8.37640152e-10] [-7.27229825e-09 -1.62100867e-28 8.37640152e-10] [-8.37640152e-10 7.27229825e-09 -1.40717437e-27] [ 8.37640152e-10 7.27229825e-09 -1.40734163e-27] [-8.37640152e-10 -7.27229825e-09 1.40717437e-27] [ 8.37640152e-10 -7.27229825e-09 1.40734163e-27] [-8.37640152e-10 1.40725800e-27 -7.27229825e-09] [ 8.37640152e-10 1.40748798e-27 -7.27229825e-09] [-8.37640152e-10 -1.40715346e-27 7.27229825e-09] [ 8.37640152e-10 -1.40742526e-27 7.27229825e-09] [-1.67259466e-31 7.27229825e-09 8.37640152e-10] [ 1.25444600e-31 7.27229825e-09 -8.37640152e-10] [ 2.09074332e-31 -7.27229825e-09 8.37640152e-10] [-1.67259466e-31 -7.27229825e-09 -8.37640152e-10] [ 7.27229825e-09 -8.37640152e-10 1.62278580e-28] [ 7.27229825e-09 8.37640152e-10 -1.62268127e-28] [-7.27229825e-09 -8.37640152e-10 1.61933608e-28] [-7.27229825e-09 8.37640152e-10 -1.61933608e-28]] stress = [4.03074155e-11 4.03074155e-11 4.03074155e-11 6.68421138e-30 1.58670495e-34 2.02637750e-52] energy per atom = -4.574844497994165 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0