element(s): ['Sn'] AFLOW prototype label: A_tI2_139_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.0868', '0.85281883'] Parameter values for parameter set 1: ['3.4699', '1.4037869'] model name: Sim_LAMMPS_MEAM_VellaChenStillinger_2017_Sn__SM_629915663723_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Sn'] representative atom coordinates = [[0 0 0]] spacegroup = 139 cell = [[4.0868, 0, 0], [0, 4.0868, 0], [0, 0, 3.4853]] ========================================= Step Time Energy fmax BFGS: 0 17:10:09 -6.057757 0.8283 BFGS: 1 17:10:09 -6.079021 0.6748 BFGS: 2 17:10:09 -6.111187 0.3587 BFGS: 3 17:10:09 -6.113042 0.2369 BFGS: 4 17:10:09 -6.114712 0.1886 BFGS: 5 17:10:09 -6.124795 0.2463 BFGS: 6 17:10:09 -6.134397 0.2866 BFGS: 7 17:10:09 -6.142931 0.2688 BFGS: 8 17:10:09 -6.148478 0.1680 BFGS: 9 17:10:09 -6.149930 0.0765 BFGS: 10 17:10:09 -6.150380 0.0093 BFGS: 11 17:10:09 -6.150392 0.0005 BFGS: 12 17:10:09 -6.150392 0.0000 BFGS: 13 17:10:09 -6.150392 0.0000 Minimization converged after 13 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.1502313596321114e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Sn', 'Sn'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.7914823900433294, 3.7999215399261313e-34, -2.3975796865416555e-34], [-5.675527143914179e-35, 3.7914823900433285, -2.7221965704488468e-17], [-1.0299404917431503e-32, -2.5914257051168867e-17, 3.7914823925599825]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 1.79380012e-11 1.79380012e-11 1.15023136e-10 1.42739622e-26 -4.28718651e-34 -4.60248313e-50] energy per atom = -3.0751959718689843 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Sn'] representative atom coordinates = [[0 0 0]] spacegroup = 139 cell = [[3.4699, 0, 0], [0, 3.4699, 0], [0, 0, 4.871]] ========================================= Step Time Energy fmax BFGS: 0 17:10:10 -6.073100 0.7242 BFGS: 1 17:10:10 -6.093001 0.5621 BFGS: 2 17:10:10 -6.119403 0.0926 BFGS: 3 17:10:10 -6.120014 0.0116 BFGS: 4 17:10:10 -6.120020 0.0027 BFGS: 5 17:10:10 -6.120020 0.0025 BFGS: 6 17:10:10 -6.120025 0.0063 BFGS: 7 17:10:10 -6.120036 0.0146 BFGS: 8 17:10:10 -6.120075 0.0573 BFGS: 9 17:10:10 -6.120132 0.0518 BFGS: 10 17:10:10 -6.120738 0.0335 BFGS: 11 17:10:10 -6.120833 0.0105 BFGS: 12 17:10:10 -6.120873 0.0067 BFGS: 13 17:10:10 -6.120876 0.0003 BFGS: 14 17:10:10 -6.120876 0.0000 BFGS: 15 17:10:10 -6.120876 0.0000 BFGS: 16 17:10:10 -6.120876 0.0000 BFGS: 17 17:10:10 -6.120876 0.0000 Minimization converged after 17 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.3547696540188639e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Sn', 'Sn'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.4925113034614275, -3.231404104074698e-36, 3.6469636291919816e-33], [-5.378809107224547e-36, 3.4925113034614275, -1.028498668911721e-17], [-9.71960215962701e-33, 4.3040750588608494e-16, 4.512415496700348]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [1.35476965e-11 1.35476965e-11 1.05638496e-11 5.61511045e-27 3.91060149e-34 1.57524862e-49] energy per atom = -3.060438222763136 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tI2_139_a, while relaxed is A_cI2_229_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1