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_KangEunJun_2014_SiC__MO_477506997611_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 16:19:51 -361.844675 1.103406 BFGS: 1 16:19:51 -362.521665 0.522496 BFGS: 2 16:19:51 -362.758755 0.339058 BFGS: 3 16:19:51 -362.772979 0.338171 BFGS: 4 16:19:52 -362.821651 0.326815 BFGS: 5 16:19:52 -362.833166 0.320576 BFGS: 6 16:19:52 -362.867292 0.299712 BFGS: 7 16:19:52 -362.898310 0.278902 BFGS: 8 16:19:52 -362.928752 0.258259 BFGS: 9 16:19:52 -362.958452 0.237737 BFGS: 10 16:19:52 -362.987058 0.217282 BFGS: 11 16:19:52 -363.014534 0.210330 BFGS: 12 16:19:52 -363.041028 0.244527 BFGS: 13 16:19:52 -363.066668 0.265864 BFGS: 14 16:19:52 -363.091452 0.274853 BFGS: 15 16:19:52 -363.115223 0.271831 BFGS: 16 16:19:52 -363.137655 0.256754 BFGS: 17 16:19:52 -363.158248 0.229005 BFGS: 18 16:19:52 -363.176294 0.187013 BFGS: 19 16:19:52 -363.190789 0.127050 BFGS: 20 16:19:52 -363.200107 0.043845 BFGS: 21 16:19:52 -363.202625 0.037213 BFGS: 22 16:19:53 -363.205919 0.050746 BFGS: 23 16:19:53 -363.208135 0.066909 BFGS: 24 16:19:53 -363.210379 0.060774 BFGS: 25 16:19:53 -363.212621 0.036457 BFGS: 26 16:19:53 -363.214199 0.010329 BFGS: 27 16:19:53 -363.214651 0.003463 BFGS: 28 16:19:53 -363.214697 0.001816 BFGS: 29 16:19:53 -363.214698 0.000514 BFGS: 30 16:19:53 -363.214698 0.000224 BFGS: 31 16:19:53 -363.214698 0.000073 BFGS: 32 16:19:53 -363.214698 0.000051 BFGS: 33 16:19:53 -363.214698 0.000024 BFGS: 34 16:19:54 -363.214698 0.000009 BFGS: 35 16:19:54 -363.214698 0.000003 BFGS: 36 16:19:54 -363.214698 0.000001 BFGS: 37 16:19:54 -363.214698 0.000000 BFGS: 38 16:19:54 -363.214698 0.000000 BFGS: 39 16:19:54 -363.214698 0.000000 Minimization converged after 39 steps. Maximum force component: 6.4560940066238376e-09 eV/Angstrom Maximum stress component: 6.335771531160326e-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', '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 ] [0.10867612 0.10867612 0.10867612] [0.89132388 0.89132388 0.10867612] [0.89132388 0.10867612 0.89132388] [0.10867612 0.89132388 0.89132388] [0.60867612 0.60867612 0.60867612] [0.39132388 0.39132388 0.60867612] [0.39132388 0.60867612 0.39132388] [0.60867612 0.39132388 0.39132388] [0.06717119 0.06717119 0.29348203] [0.93282881 0.93282881 0.29348203] [0.93282881 0.06717119 0.70651797] [0.06717119 0.93282881 0.70651797] [0.29348203 0.06717119 0.06717119] [0.29348203 0.93282881 0.93282881] [0.70651797 0.93282881 0.06717119] [0.70651797 0.06717119 0.93282881] [0.06717119 0.29348203 0.06717119] [0.93282881 0.29348203 0.93282881] [0.06717119 0.70651797 0.93282881] [0.93282881 0.70651797 0.06717119] [0.56717119 0.56717119 0.79348203] [0.43282881 0.43282881 0.79348203] [0.43282881 0.56717119 0.20651797] [0.56717119 0.43282881 0.20651797] [0.79348203 0.56717119 0.56717119] [0.79348203 0.43282881 0.43282881] [0.20651797 0.43282881 0.56717119] [0.20651797 0.56717119 0.43282881] [0.56717119 0.79348203 0.56717119] [0.43282881 0.79348203 0.43282881] [0.56717119 0.20651797 0.43282881] [0.43282881 0.20651797 0.56717119] [0.52211791 0.86631812 0.7367279 ] [0.47788209 0.13368188 0.7367279 ] [0.47788209 0.86631812 0.2632721 ] [0.52211791 0.13368188 0.2632721 ] [0.7367279 0.52211791 0.86631812] [0.7367279 0.47788209 0.13368188] [0.2632721 0.47788209 0.86631812] [0.2632721 0.52211791 0.13368188] [0.86631812 0.7367279 0.52211791] [0.13368188 0.7367279 0.47788209] [0.86631812 0.2632721 0.47788209] [0.13368188 0.2632721 0.52211791] [0.86631812 0.52211791 0.7367279 ] [0.13368188 0.47788209 0.7367279 ] [0.86631812 0.47788209 0.2632721 ] [0.13368188 0.52211791 0.2632721 ] [0.52211791 0.7367279 0.86631812] [0.47788209 0.7367279 0.13368188] [0.47788209 0.2632721 0.86631812] [0.52211791 0.2632721 0.13368188] [0.7367279 0.86631812 0.52211791] [0.7367279 0.13368188 0.47788209] [0.2632721 0.86631812 0.47788209] [0.2632721 0.13368188 0.52211791] [0.02211791 0.36631812 0.2367279 ] [0.97788209 0.63368188 0.2367279 ] [0.97788209 0.36631812 0.7632721 ] [0.02211791 0.63368188 0.7632721 ] [0.2367279 0.02211791 0.36631812] [0.2367279 0.97788209 0.63368188] [0.7632721 0.97788209 0.36631812] [0.7632721 0.02211791 0.63368188] [0.36631812 0.2367279 0.02211791] [0.63368188 0.2367279 0.97788209] [0.36631812 0.7632721 0.97788209] [0.63368188 0.7632721 0.02211791] [0.36631812 0.02211791 0.2367279 ] [0.63368188 0.97788209 0.2367279 ] [0.36631812 0.97788209 0.7632721 ] [0.63368188 0.02211791 0.7632721 ] [0.02211791 0.2367279 0.36631812] [0.97788209 0.2367279 0.63368188] [0.97788209 0.7632721 0.36631812] [0.02211791 0.7632721 0.63368188] [0.2367279 0.36631812 0.02211791] [0.2367279 0.63368188 0.97788209] [0.7632721 0.36631812 0.97788209] [0.7632721 0.63368188 0.02211791]] cellpar = Cell([[12.35803128160081, 2.1513792202058234e-32, 8.167282124635556e-34], [-7.884288183904841e-32, 12.35803128160081, -1.1350279529785602e-18], [-1.2587818209614027e-33, -1.1350279529783658e-18, 12.35803128160081]]) forces = [[-2.03099328e-31 -2.03099328e-31 -2.03099328e-31] [-2.03099328e-31 -2.03099328e-31 -2.03099328e-31] [ 5.25690476e-09 5.25690476e-09 5.25690476e-09] [-5.25690476e-09 -5.25690476e-09 5.25690476e-09] [-5.25690476e-09 5.25690476e-09 -5.25690476e-09] [ 5.25690476e-09 -5.25690476e-09 -5.25690476e-09] [ 5.25690476e-09 5.25690476e-09 5.25690476e-09] [-5.25690476e-09 -5.25690476e-09 5.25690476e-09] [-5.25690476e-09 5.25690476e-09 -5.25690476e-09] [ 5.25690476e-09 -5.25690476e-09 -5.25690476e-09] [ 4.19087661e-09 4.19087661e-09 -4.38052475e-09] [-4.19087661e-09 -4.19087661e-09 -4.38052475e-09] [-4.19087661e-09 4.19087661e-09 4.38052475e-09] [ 4.19087661e-09 -4.19087661e-09 4.38052475e-09] [-4.38052475e-09 4.19087661e-09 4.19087661e-09] [-4.38052475e-09 -4.19087661e-09 -4.19087661e-09] [ 4.38052475e-09 -4.19087661e-09 4.19087661e-09] [ 4.38052475e-09 4.19087661e-09 -4.19087661e-09] [ 4.19087661e-09 -4.38052475e-09 4.19087661e-09] [-4.19087661e-09 -4.38052475e-09 -4.19087661e-09] [ 4.19087661e-09 4.38052475e-09 -4.19087661e-09] [-4.19087661e-09 4.38052475e-09 4.19087661e-09] [ 4.19087661e-09 4.19087661e-09 -4.38052475e-09] [-4.19087661e-09 -4.19087661e-09 -4.38052475e-09] [-4.19087661e-09 4.19087661e-09 4.38052475e-09] [ 4.19087661e-09 -4.19087661e-09 4.38052475e-09] [-4.38052475e-09 4.19087661e-09 4.19087661e-09] [-4.38052475e-09 -4.19087661e-09 -4.19087661e-09] [ 4.38052475e-09 -4.19087661e-09 4.19087661e-09] [ 4.38052475e-09 4.19087661e-09 -4.19087661e-09] [ 4.19087661e-09 -4.38052475e-09 4.19087661e-09] [-4.19087661e-09 -4.38052475e-09 -4.19087661e-09] [ 4.19087661e-09 4.38052475e-09 -4.19087661e-09] [-4.19087661e-09 4.38052475e-09 4.19087661e-09] [ 8.53924288e-10 -6.45609401e-09 2.57940664e-09] [-8.53924288e-10 6.45609401e-09 2.57940664e-09] [-8.53924288e-10 -6.45609401e-09 -2.57940664e-09] [ 8.53924288e-10 6.45609401e-09 -2.57940664e-09] [ 2.57940664e-09 8.53924288e-10 -6.45609401e-09] [ 2.57940664e-09 -8.53924288e-10 6.45609401e-09] [-2.57940664e-09 -8.53924288e-10 -6.45609401e-09] [-2.57940664e-09 8.53924288e-10 6.45609401e-09] [-6.45609401e-09 2.57940664e-09 8.53924288e-10] [ 6.45609401e-09 2.57940664e-09 -8.53924288e-10] [-6.45609401e-09 -2.57940664e-09 -8.53924288e-10] [ 6.45609401e-09 -2.57940664e-09 8.53924288e-10] [-6.45609401e-09 8.53924288e-10 2.57940664e-09] [ 6.45609401e-09 -8.53924288e-10 2.57940664e-09] [-6.45609401e-09 -8.53924288e-10 -2.57940664e-09] [ 6.45609401e-09 8.53924288e-10 -2.57940664e-09] [ 8.53924288e-10 2.57940664e-09 -6.45609401e-09] [-8.53924288e-10 2.57940664e-09 6.45609401e-09] [-8.53924288e-10 -2.57940664e-09 -6.45609401e-09] [ 8.53924288e-10 -2.57940664e-09 6.45609401e-09] [ 2.57940664e-09 -6.45609401e-09 8.53924288e-10] [ 2.57940664e-09 6.45609401e-09 -8.53924288e-10] [-2.57940664e-09 -6.45609401e-09 -8.53924288e-10] [-2.57940664e-09 6.45609401e-09 8.53924288e-10] [ 8.53924288e-10 -6.45609401e-09 2.57940664e-09] [-8.53924288e-10 6.45609401e-09 2.57940664e-09] [-8.53924288e-10 -6.45609401e-09 -2.57940664e-09] [ 8.53924288e-10 6.45609401e-09 -2.57940664e-09] [ 2.57940664e-09 8.53924288e-10 -6.45609401e-09] [ 2.57940664e-09 -8.53924288e-10 6.45609401e-09] [-2.57940664e-09 -8.53924288e-10 -6.45609401e-09] [-2.57940664e-09 8.53924288e-10 6.45609401e-09] [-6.45609401e-09 2.57940664e-09 8.53924288e-10] [ 6.45609401e-09 2.57940664e-09 -8.53924288e-10] [-6.45609401e-09 -2.57940664e-09 -8.53924288e-10] [ 6.45609401e-09 -2.57940664e-09 8.53924288e-10] [-6.45609401e-09 8.53924288e-10 2.57940664e-09] [ 6.45609401e-09 -8.53924288e-10 2.57940664e-09] [-6.45609401e-09 -8.53924288e-10 -2.57940664e-09] [ 6.45609401e-09 8.53924288e-10 -2.57940664e-09] [ 8.53924288e-10 2.57940664e-09 -6.45609401e-09] [-8.53924288e-10 2.57940664e-09 6.45609401e-09] [-8.53924288e-10 -2.57940664e-09 -6.45609401e-09] [ 8.53924288e-10 -2.57940664e-09 6.45609401e-09] [ 2.57940664e-09 -6.45609401e-09 8.53924288e-10] [ 2.57940664e-09 6.45609401e-09 -8.53924288e-10] [-2.57940664e-09 -6.45609401e-09 -8.53924288e-10] [-2.57940664e-09 6.45609401e-09 8.53924288e-10]] stress = [-6.33577153e-11 -6.33577153e-11 -6.33577153e-11 1.58375045e-28 3.22835935e-34 -2.28495349e-52] energy per atom = -4.429447539866399 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0