element(s): ['Si'] AFLOW prototype label: A_cI82_217_acgh Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523'] model name: MEAM_LAMMPS_HuangDongLiu_2018_Si__MO_050147023220_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.10872638 0.10872638 0.10872638] [0.06793782 0.06793782 0.29127613] [0.52299621 0.86892608 0.73626523]] spacegroup = 217 cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]] ========================================= Step Time Energy fmax BFGS: 0 16:19:46 -361.446785 0.491968 BFGS: 1 16:19:46 -361.534727 0.346811 BFGS: 2 16:19:46 -361.620241 0.273867 BFGS: 3 16:19:46 -361.640628 0.271115 BFGS: 4 16:19:46 -361.678286 0.260533 BFGS: 5 16:19:46 -361.687116 0.254825 BFGS: 6 16:19:46 -361.695545 0.247394 BFGS: 7 16:19:46 -361.709957 0.233257 BFGS: 8 16:19:46 -361.734287 0.310554 BFGS: 9 16:19:46 -361.759221 0.355043 BFGS: 10 16:19:46 -361.784653 0.362231 BFGS: 11 16:19:46 -361.809424 0.342660 BFGS: 12 16:19:47 -361.832228 0.302926 BFGS: 13 16:19:47 -361.851866 0.247603 BFGS: 14 16:19:47 -361.867362 0.179834 BFGS: 15 16:19:47 -361.878038 0.101369 BFGS: 16 16:19:47 -361.883667 0.040537 BFGS: 17 16:19:47 -361.885430 0.041012 BFGS: 18 16:19:47 -361.889667 0.086909 BFGS: 19 16:19:47 -361.895954 0.142166 BFGS: 20 16:19:47 -361.903083 0.149664 BFGS: 21 16:19:48 -361.907238 0.090311 BFGS: 22 16:19:48 -361.908451 0.027106 BFGS: 23 16:19:48 -361.908629 0.003481 BFGS: 24 16:19:48 -361.908655 0.001661 BFGS: 25 16:19:48 -361.908659 0.000618 BFGS: 26 16:19:48 -361.908659 0.000183 BFGS: 27 16:19:48 -361.908659 0.000059 BFGS: 28 16:19:49 -361.908659 0.000027 BFGS: 29 16:19:49 -361.908659 0.000004 BFGS: 30 16:19:49 -361.908659 0.000000 BFGS: 31 16:19:49 -361.908659 0.000000 BFGS: 32 16:19:49 -361.908659 0.000000 BFGS: 33 16:19:49 -361.908659 0.000000 Minimization converged after 33 steps. Maximum force component: 5.10370466837625e-09 eV/Angstrom Maximum stress component: 7.758265769306184e-13 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', '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 = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.10804053 0.10804053 0.10804053] [0.89195947 0.89195947 0.10804053] [0.89195947 0.10804053 0.89195947] [0.10804053 0.89195947 0.89195947] [0.60804053 0.60804053 0.60804053] [0.39195947 0.39195947 0.60804053] [0.39195947 0.60804053 0.39195947] [0.60804053 0.39195947 0.39195947] [0.06822464 0.06822464 0.28857262] [0.93177536 0.93177536 0.28857262] [0.93177536 0.06822464 0.71142738] [0.06822464 0.93177536 0.71142738] [0.28857262 0.06822464 0.06822464] [0.28857262 0.93177536 0.93177536] [0.71142738 0.93177536 0.06822464] [0.71142738 0.06822464 0.93177536] [0.06822464 0.28857262 0.06822464] [0.93177536 0.28857262 0.93177536] [0.06822464 0.71142738 0.93177536] [0.93177536 0.71142738 0.06822464] [0.56822464 0.56822464 0.78857262] [0.43177536 0.43177536 0.78857262] [0.43177536 0.56822464 0.21142738] [0.56822464 0.43177536 0.21142738] [0.78857262 0.56822464 0.56822464] [0.78857262 0.43177536 0.43177536] [0.21142738 0.43177536 0.56822464] [0.21142738 0.56822464 0.43177536] [0.56822464 0.78857262 0.56822464] [0.43177536 0.78857262 0.43177536] [0.56822464 0.21142738 0.43177536] [0.43177536 0.21142738 0.56822464] [0.52283296 0.86833856 0.73598276] [0.47716704 0.13166144 0.73598276] [0.47716704 0.86833856 0.26401724] [0.52283296 0.13166144 0.26401724] [0.73598276 0.52283296 0.86833856] [0.73598276 0.47716704 0.13166144] [0.26401724 0.47716704 0.86833856] [0.26401724 0.52283296 0.13166144] [0.86833856 0.73598276 0.52283296] [0.13166144 0.73598276 0.47716704] [0.86833856 0.26401724 0.47716704] [0.13166144 0.26401724 0.52283296] [0.86833856 0.52283296 0.73598276] [0.13166144 0.47716704 0.73598276] [0.86833856 0.47716704 0.26401724] [0.13166144 0.52283296 0.26401724] [0.52283296 0.73598276 0.86833856] [0.47716704 0.73598276 0.13166144] [0.47716704 0.26401724 0.86833856] [0.52283296 0.26401724 0.13166144] [0.73598276 0.86833856 0.52283296] [0.73598276 0.13166144 0.47716704] [0.26401724 0.86833856 0.47716704] [0.26401724 0.13166144 0.52283296] [0.02283296 0.36833856 0.23598276] [0.97716704 0.63166144 0.23598276] [0.97716704 0.36833856 0.76401724] [0.02283296 0.63166144 0.76401724] [0.23598276 0.02283296 0.36833856] [0.23598276 0.97716704 0.63166144] [0.76401724 0.97716704 0.36833856] [0.76401724 0.02283296 0.63166144] [0.36833856 0.23598276 0.02283296] [0.63166144 0.23598276 0.97716704] [0.36833856 0.76401724 0.97716704] [0.63166144 0.76401724 0.02283296] [0.36833856 0.02283296 0.23598276] [0.63166144 0.97716704 0.23598276] [0.36833856 0.97716704 0.76401724] [0.63166144 0.02283296 0.76401724] [0.02283296 0.23598276 0.36833856] [0.97716704 0.23598276 0.63166144] [0.97716704 0.76401724 0.36833856] [0.02283296 0.76401724 0.63166144] [0.23598276 0.36833856 0.02283296] [0.23598276 0.63166144 0.97716704] [0.76401724 0.36833856 0.97716704] [0.76401724 0.63166144 0.02283296]] cellpar = Cell([[12.580371801581125, -2.0594022355583717e-32, -8.369733037216901e-33], [-7.47749470210728e-33, 12.580371801581125, -3.2548129936605116e-18], [1.3464572562657473e-33, -3.254812993660311e-18, 12.580371801581125]]) forces = [[-2.58441757e-32 -1.29220879e-32 -1.29220879e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.20692684e-10 9.20692684e-10 9.20692684e-10] [-9.20692684e-10 -9.20692684e-10 9.20692684e-10] [-9.20692684e-10 9.20692684e-10 -9.20692684e-10] [ 9.20692684e-10 -9.20692684e-10 -9.20692684e-10] [ 9.20692684e-10 9.20692684e-10 9.20692684e-10] [-9.20692684e-10 -9.20692684e-10 9.20692684e-10] [-9.20692684e-10 9.20692684e-10 -9.20692684e-10] [ 9.20692684e-10 -9.20692684e-10 -9.20692684e-10] [-5.03132236e-09 -5.03132236e-09 -2.57066012e-09] [ 5.03132236e-09 5.03132236e-09 -2.57066012e-09] [ 5.03132236e-09 -5.03132236e-09 2.57066012e-09] [-5.03132236e-09 5.03132236e-09 2.57066012e-09] [-2.57066012e-09 -5.03132236e-09 -5.03132236e-09] [-2.57066012e-09 5.03132236e-09 5.03132236e-09] [ 2.57066012e-09 5.03132236e-09 -5.03132236e-09] [ 2.57066012e-09 -5.03132236e-09 5.03132236e-09] [-5.03132236e-09 -2.57066012e-09 -5.03132236e-09] [ 5.03132236e-09 -2.57066012e-09 5.03132236e-09] [-5.03132236e-09 2.57066012e-09 5.03132236e-09] [ 5.03132236e-09 2.57066012e-09 -5.03132236e-09] [-5.03132236e-09 -5.03132236e-09 -2.57066012e-09] [ 5.03132236e-09 5.03132236e-09 -2.57066012e-09] [ 5.03132236e-09 -5.03132236e-09 2.57066012e-09] [-5.03132236e-09 5.03132236e-09 2.57066012e-09] [-2.57066012e-09 -5.03132236e-09 -5.03132236e-09] [-2.57066012e-09 5.03132236e-09 5.03132236e-09] [ 2.57066012e-09 5.03132236e-09 -5.03132236e-09] [ 2.57066012e-09 -5.03132236e-09 5.03132236e-09] [-5.03132236e-09 -2.57066012e-09 -5.03132236e-09] [ 5.03132236e-09 -2.57066012e-09 5.03132236e-09] [-5.03132236e-09 2.57066012e-09 5.03132236e-09] [ 5.03132236e-09 2.57066012e-09 -5.03132236e-09] [ 6.51122223e-11 5.10370467e-09 1.05648939e-09] [-6.51122223e-11 -5.10370467e-09 1.05648939e-09] [-6.51122223e-11 5.10370467e-09 -1.05648939e-09] [ 6.51122223e-11 -5.10370467e-09 -1.05648939e-09] [ 1.05648939e-09 6.51122223e-11 5.10370467e-09] [ 1.05648939e-09 -6.51122223e-11 -5.10370467e-09] [-1.05648939e-09 -6.51122223e-11 5.10370467e-09] [-1.05648939e-09 6.51122223e-11 -5.10370467e-09] [ 5.10370467e-09 1.05648939e-09 6.51122223e-11] [-5.10370467e-09 1.05648939e-09 -6.51122223e-11] [ 5.10370467e-09 -1.05648939e-09 -6.51122223e-11] [-5.10370467e-09 -1.05648939e-09 6.51122223e-11] [ 5.10370467e-09 6.51122223e-11 1.05648939e-09] [-5.10370467e-09 -6.51122223e-11 1.05648939e-09] [ 5.10370467e-09 -6.51122223e-11 -1.05648939e-09] [-5.10370467e-09 6.51122223e-11 -1.05648939e-09] [ 6.51122223e-11 1.05648939e-09 5.10370467e-09] [-6.51122223e-11 1.05648939e-09 -5.10370467e-09] [-6.51122223e-11 -1.05648939e-09 5.10370467e-09] [ 6.51122223e-11 -1.05648939e-09 -5.10370467e-09] [ 1.05648939e-09 5.10370467e-09 6.51122223e-11] [ 1.05648939e-09 -5.10370467e-09 -6.51122223e-11] [-1.05648939e-09 5.10370467e-09 -6.51122223e-11] [-1.05648939e-09 -5.10370467e-09 6.51122223e-11] [ 6.51122223e-11 5.10370467e-09 1.05648939e-09] [-6.51122223e-11 -5.10370467e-09 1.05648939e-09] [-6.51122223e-11 5.10370467e-09 -1.05648939e-09] [ 6.51122223e-11 -5.10370467e-09 -1.05648939e-09] [ 1.05648939e-09 6.51122223e-11 5.10370467e-09] [ 1.05648939e-09 -6.51122223e-11 -5.10370467e-09] [-1.05648939e-09 -6.51122223e-11 5.10370467e-09] [-1.05648939e-09 6.51122223e-11 -5.10370467e-09] [ 5.10370467e-09 1.05648939e-09 6.51122223e-11] [-5.10370467e-09 1.05648939e-09 -6.51122223e-11] [ 5.10370467e-09 -1.05648939e-09 -6.51122223e-11] [-5.10370467e-09 -1.05648939e-09 6.51122223e-11] [ 5.10370467e-09 6.51122223e-11 1.05648939e-09] [-5.10370467e-09 -6.51122223e-11 1.05648939e-09] [ 5.10370467e-09 -6.51122223e-11 -1.05648939e-09] [-5.10370467e-09 6.51122223e-11 -1.05648939e-09] [ 6.51122223e-11 1.05648939e-09 5.10370467e-09] [-6.51122223e-11 1.05648939e-09 -5.10370467e-09] [-6.51122223e-11 -1.05648939e-09 5.10370467e-09] [ 6.51122223e-11 -1.05648939e-09 -5.10370467e-09] [ 1.05648939e-09 5.10370467e-09 6.51122223e-11] [ 1.05648939e-09 -5.10370467e-09 -6.51122223e-11] [-1.05648939e-09 5.10370467e-09 -6.51122223e-11] [-1.05648939e-09 -5.10370467e-09 6.51122223e-11]] stress = [ 7.75826577e-13 7.75826577e-13 7.75826577e-13 8.34779019e-29 -4.15367234e-34 -5.26997025e-50] energy per atom = -4.413520236952932 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0