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_001 ==== 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 16:30:19 -361.844675 1.103406 BFGS: 1 16:30:20 -362.521665 0.522496 BFGS: 2 16:30:20 -362.758755 0.339058 BFGS: 3 16:30:20 -362.772979 0.338171 BFGS: 4 16:30:21 -362.821651 0.326815 BFGS: 5 16:30:21 -362.833166 0.320576 BFGS: 6 16:30:21 -362.867292 0.299712 BFGS: 7 16:30:22 -362.898310 0.278902 BFGS: 8 16:30:22 -362.928752 0.258259 BFGS: 9 16:30:23 -362.958452 0.237737 BFGS: 10 16:30:24 -362.987058 0.217282 BFGS: 11 16:30:24 -363.014534 0.210330 BFGS: 12 16:30:24 -363.041028 0.244527 BFGS: 13 16:30:25 -363.066668 0.265864 BFGS: 14 16:30:25 -363.091452 0.274853 BFGS: 15 16:30:26 -363.115223 0.271831 BFGS: 16 16:30:26 -363.137655 0.256754 BFGS: 17 16:30:26 -363.158248 0.229005 BFGS: 18 16:30:27 -363.176294 0.187013 BFGS: 19 16:30:27 -363.190789 0.127050 BFGS: 20 16:30:27 -363.200107 0.043845 BFGS: 21 16:30:27 -363.202625 0.037213 BFGS: 22 16:30:28 -363.205919 0.050746 BFGS: 23 16:30:28 -363.208135 0.066909 BFGS: 24 16:30:28 -363.210379 0.060774 BFGS: 25 16:30:28 -363.212621 0.036457 BFGS: 26 16:30:28 -363.214199 0.010329 BFGS: 27 16:30:29 -363.214651 0.003463 BFGS: 28 16:30:29 -363.214697 0.001816 BFGS: 29 16:30:30 -363.214698 0.000514 BFGS: 30 16:30:30 -363.214698 0.000224 BFGS: 31 16:30:30 -363.214698 0.000073 BFGS: 32 16:30:30 -363.214698 0.000051 BFGS: 33 16:30:31 -363.214698 0.000024 BFGS: 34 16:30:31 -363.214698 0.000009 BFGS: 35 16:30:31 -363.214698 0.000003 BFGS: 36 16:30:31 -363.214698 0.000001 BFGS: 37 16:30:31 -363.214698 0.000000 BFGS: 38 16:30:31 -363.214698 0.000000 BFGS: 39 16:30:31 -363.214698 0.000000 Minimization converged after 39 steps. Maximum force component: 6.456103132425803e-09 eV/Angstrom Maximum stress component: 6.33577027622577e-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 = [[1.28519063e-33 1.28395330e-33 1.28395330e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.08676123e-01 1.08676123e-01 1.08676123e-01] [8.91323877e-01 8.91323877e-01 1.08676123e-01] [8.91323877e-01 1.08676123e-01 8.91323877e-01] [1.08676123e-01 8.91323877e-01 8.91323877e-01] [6.08676123e-01 6.08676123e-01 6.08676123e-01] [3.91323877e-01 3.91323877e-01 6.08676123e-01] [3.91323877e-01 6.08676123e-01 3.91323877e-01] [6.08676123e-01 3.91323877e-01 3.91323877e-01] [6.71711854e-02 6.71711854e-02 2.93482034e-01] [9.32828815e-01 9.32828815e-01 2.93482034e-01] [9.32828815e-01 6.71711854e-02 7.06517966e-01] [6.71711854e-02 9.32828815e-01 7.06517966e-01] [2.93482034e-01 6.71711854e-02 6.71711854e-02] [2.93482034e-01 9.32828815e-01 9.32828815e-01] [7.06517966e-01 9.32828815e-01 6.71711854e-02] [7.06517966e-01 6.71711854e-02 9.32828815e-01] [6.71711854e-02 2.93482034e-01 6.71711854e-02] [9.32828815e-01 2.93482034e-01 9.32828815e-01] [6.71711854e-02 7.06517966e-01 9.32828815e-01] [9.32828815e-01 7.06517966e-01 6.71711854e-02] [5.67171185e-01 5.67171185e-01 7.93482034e-01] [4.32828815e-01 4.32828815e-01 7.93482034e-01] [4.32828815e-01 5.67171185e-01 2.06517966e-01] [5.67171185e-01 4.32828815e-01 2.06517966e-01] [7.93482034e-01 5.67171185e-01 5.67171185e-01] [7.93482034e-01 4.32828815e-01 4.32828815e-01] [2.06517966e-01 4.32828815e-01 5.67171185e-01] [2.06517966e-01 5.67171185e-01 4.32828815e-01] [5.67171185e-01 7.93482034e-01 5.67171185e-01] [4.32828815e-01 7.93482034e-01 4.32828815e-01] [5.67171185e-01 2.06517966e-01 4.32828815e-01] [4.32828815e-01 2.06517966e-01 5.67171185e-01] [5.22117909e-01 8.66318118e-01 7.36727898e-01] [4.77882091e-01 1.33681882e-01 7.36727898e-01] [4.77882091e-01 8.66318118e-01 2.63272102e-01] [5.22117909e-01 1.33681882e-01 2.63272102e-01] [7.36727898e-01 5.22117909e-01 8.66318118e-01] [7.36727898e-01 4.77882091e-01 1.33681882e-01] [2.63272102e-01 4.77882091e-01 8.66318118e-01] [2.63272102e-01 5.22117909e-01 1.33681882e-01] [8.66318118e-01 7.36727898e-01 5.22117909e-01] [1.33681882e-01 7.36727898e-01 4.77882091e-01] [8.66318118e-01 2.63272102e-01 4.77882091e-01] [1.33681882e-01 2.63272102e-01 5.22117909e-01] [8.66318118e-01 5.22117909e-01 7.36727898e-01] [1.33681882e-01 4.77882091e-01 7.36727898e-01] [8.66318118e-01 4.77882091e-01 2.63272102e-01] [1.33681882e-01 5.22117909e-01 2.63272102e-01] [5.22117909e-01 7.36727898e-01 8.66318118e-01] [4.77882091e-01 7.36727898e-01 1.33681882e-01] [4.77882091e-01 2.63272102e-01 8.66318118e-01] [5.22117909e-01 2.63272102e-01 1.33681882e-01] [7.36727898e-01 8.66318118e-01 5.22117909e-01] [7.36727898e-01 1.33681882e-01 4.77882091e-01] [2.63272102e-01 8.66318118e-01 4.77882091e-01] [2.63272102e-01 1.33681882e-01 5.22117909e-01] [2.21179094e-02 3.66318118e-01 2.36727898e-01] [9.77882091e-01 6.33681882e-01 2.36727898e-01] [9.77882091e-01 3.66318118e-01 7.63272102e-01] [2.21179094e-02 6.33681882e-01 7.63272102e-01] [2.36727898e-01 2.21179094e-02 3.66318118e-01] [2.36727898e-01 9.77882091e-01 6.33681882e-01] [7.63272102e-01 9.77882091e-01 3.66318118e-01] [7.63272102e-01 2.21179094e-02 6.33681882e-01] [3.66318118e-01 2.36727898e-01 2.21179094e-02] [6.33681882e-01 2.36727898e-01 9.77882091e-01] [3.66318118e-01 7.63272102e-01 9.77882091e-01] [6.33681882e-01 7.63272102e-01 2.21179094e-02] [3.66318118e-01 2.21179094e-02 2.36727898e-01] [6.33681882e-01 9.77882091e-01 2.36727898e-01] [3.66318118e-01 9.77882091e-01 7.63272102e-01] [6.33681882e-01 2.21179094e-02 7.63272102e-01] [2.21179094e-02 2.36727898e-01 3.66318118e-01] [9.77882091e-01 2.36727898e-01 6.33681882e-01] [9.77882091e-01 7.63272102e-01 3.66318118e-01] [2.21179094e-02 7.63272102e-01 6.33681882e-01] [2.36727898e-01 3.66318118e-01 2.21179094e-02] [2.36727898e-01 6.33681882e-01 9.77882091e-01] [7.63272102e-01 3.66318118e-01 9.77882091e-01] [7.63272102e-01 6.33681882e-01 2.21179094e-02]] cellpar = Cell([[12.35803128160081, -9.392577060923344e-32, -3.235972977105929e-33], [-1.942762430536115e-32, 12.35803128160081, 4.741939962965003e-18], [1.6232093931488415e-32, 4.74193996296518e-18, 12.35803128160081]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.25690487e-09 5.25690487e-09 5.25690487e-09] [-5.25690487e-09 -5.25690487e-09 5.25690487e-09] [-5.25690487e-09 5.25690487e-09 -5.25690487e-09] [ 5.25690487e-09 -5.25690487e-09 -5.25690487e-09] [ 5.25690487e-09 5.25690487e-09 5.25690487e-09] [-5.25690487e-09 -5.25690487e-09 5.25690487e-09] [-5.25690487e-09 5.25690487e-09 -5.25690487e-09] [ 5.25690487e-09 -5.25690487e-09 -5.25690487e-09] [ 4.19087662e-09 4.19087662e-09 -4.38052621e-09] [-4.19087662e-09 -4.19087662e-09 -4.38052621e-09] [-4.19087662e-09 4.19087662e-09 4.38052621e-09] [ 4.19087662e-09 -4.19087662e-09 4.38052621e-09] [-4.38052621e-09 4.19087662e-09 4.19087662e-09] [-4.38052621e-09 -4.19087662e-09 -4.19087662e-09] [ 4.38052621e-09 -4.19087662e-09 4.19087662e-09] [ 4.38052621e-09 4.19087662e-09 -4.19087662e-09] [ 4.19087662e-09 -4.38052621e-09 4.19087662e-09] [-4.19087662e-09 -4.38052621e-09 -4.19087662e-09] [ 4.19087662e-09 4.38052621e-09 -4.19087662e-09] [-4.19087662e-09 4.38052621e-09 4.19087662e-09] [ 4.19087662e-09 4.19087662e-09 -4.38052621e-09] [-4.19087662e-09 -4.19087662e-09 -4.38052621e-09] [-4.19087662e-09 4.19087662e-09 4.38052621e-09] [ 4.19087662e-09 -4.19087662e-09 4.38052621e-09] [-4.38052621e-09 4.19087662e-09 4.19087662e-09] [-4.38052621e-09 -4.19087662e-09 -4.19087662e-09] [ 4.38052621e-09 -4.19087662e-09 4.19087662e-09] [ 4.38052621e-09 4.19087662e-09 -4.19087662e-09] [ 4.19087662e-09 -4.38052621e-09 4.19087662e-09] [-4.19087662e-09 -4.38052621e-09 -4.19087662e-09] [ 4.19087662e-09 4.38052621e-09 -4.19087662e-09] [-4.19087662e-09 4.38052621e-09 4.19087662e-09] [ 8.53928436e-10 -6.45610313e-09 2.57941323e-09] [-8.53928436e-10 6.45610313e-09 2.57941323e-09] [-8.53928436e-10 -6.45610313e-09 -2.57941323e-09] [ 8.53928436e-10 6.45610313e-09 -2.57941323e-09] [ 2.57941323e-09 8.53928436e-10 -6.45610313e-09] [ 2.57941323e-09 -8.53928436e-10 6.45610313e-09] [-2.57941323e-09 -8.53928436e-10 -6.45610313e-09] [-2.57941323e-09 8.53928436e-10 6.45610313e-09] [-6.45610313e-09 2.57941323e-09 8.53928436e-10] [ 6.45610313e-09 2.57941323e-09 -8.53928436e-10] [-6.45610313e-09 -2.57941323e-09 -8.53928436e-10] [ 6.45610313e-09 -2.57941323e-09 8.53928436e-10] [-6.45610313e-09 8.53928436e-10 2.57941323e-09] [ 6.45610313e-09 -8.53928436e-10 2.57941323e-09] [-6.45610313e-09 -8.53928436e-10 -2.57941323e-09] [ 6.45610313e-09 8.53928436e-10 -2.57941323e-09] [ 8.53928436e-10 2.57941323e-09 -6.45610313e-09] [-8.53928436e-10 2.57941323e-09 6.45610313e-09] [-8.53928436e-10 -2.57941323e-09 -6.45610313e-09] [ 8.53928436e-10 -2.57941323e-09 6.45610313e-09] [ 2.57941323e-09 -6.45610313e-09 8.53928436e-10] [ 2.57941323e-09 6.45610313e-09 -8.53928436e-10] [-2.57941323e-09 -6.45610313e-09 -8.53928436e-10] [-2.57941323e-09 6.45610313e-09 8.53928436e-10] [ 8.53928436e-10 -6.45610313e-09 2.57941323e-09] [-8.53928436e-10 6.45610313e-09 2.57941323e-09] [-8.53928436e-10 -6.45610313e-09 -2.57941323e-09] [ 8.53928436e-10 6.45610313e-09 -2.57941323e-09] [ 2.57941323e-09 8.53928436e-10 -6.45610313e-09] [ 2.57941323e-09 -8.53928436e-10 6.45610313e-09] [-2.57941323e-09 -8.53928436e-10 -6.45610313e-09] [-2.57941323e-09 8.53928436e-10 6.45610313e-09] [-6.45610313e-09 2.57941323e-09 8.53928436e-10] [ 6.45610313e-09 2.57941323e-09 -8.53928436e-10] [-6.45610313e-09 -2.57941323e-09 -8.53928436e-10] [ 6.45610313e-09 -2.57941323e-09 8.53928436e-10] [-6.45610313e-09 8.53928436e-10 2.57941323e-09] [ 6.45610313e-09 -8.53928436e-10 2.57941323e-09] [-6.45610313e-09 -8.53928436e-10 -2.57941323e-09] [ 6.45610313e-09 8.53928436e-10 -2.57941323e-09] [ 8.53928436e-10 2.57941323e-09 -6.45610313e-09] [-8.53928436e-10 2.57941323e-09 6.45610313e-09] [-8.53928436e-10 -2.57941323e-09 -6.45610313e-09] [ 8.53928436e-10 -2.57941323e-09 6.45610313e-09] [ 2.57941323e-09 -6.45610313e-09 8.53928436e-10] [ 2.57941323e-09 6.45610313e-09 -8.53928436e-10] [-2.57941323e-09 -6.45610313e-09 -8.53928436e-10] [-2.57941323e-09 6.45610313e-09 8.53928436e-10]] stress = [-6.33577028e-11 -6.33577028e-11 -6.33577028e-11 -2.84621146e-27 -2.15223957e-34 -7.31809742e-51] energy per atom = -4.4294475398664055 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0