element(s): ['Mg', 'Zn'] AFLOW prototype label: A2B11_cP39_200_f_begik Parameter names: ['a', 'x2', 'x3', 'x4', 'x5', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.4478', '0.22975038', '0.30174117', '0.162039', '0.21801342', '0.23768174', '0.34199675'] model name: EAM_IMD_BrommerBoissieuEuchner_2009_MgZn__MO_710767216198_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.30174117 0. 0.5 ] [0.5 0.5 0.5 ] [0.22975038 0. 0. ] [0.162039 0.5 0. ] [0.21801342 0.21801342 0.21801342] [0.5 0.23768174 0.34199675]] spacegroup = 200 cell = [[8.4478, 0, 0], [0, 8.4478, 0], [0, 0, 8.4478]] ========================================= Step Time Energy fmax BFGS: 0 11:09:48 -47.781860 0.2420 BFGS: 1 11:09:49 -47.794973 0.2397 BFGS: 2 11:09:49 -47.871856 0.2123 BFGS: 3 11:09:50 -47.876429 0.2099 BFGS: 4 11:09:50 -47.918376 0.1860 BFGS: 5 11:09:50 -47.942999 0.1645 BFGS: 6 11:09:50 -47.954414 0.1445 BFGS: 7 11:09:50 -47.959708 0.1355 BFGS: 8 11:09:50 -47.973145 0.1240 BFGS: 9 11:09:50 -47.987392 0.1155 BFGS: 10 11:09:51 -48.001026 0.1091 BFGS: 11 11:09:51 -48.009856 0.1184 BFGS: 12 11:09:51 -48.016396 0.1238 BFGS: 13 11:09:51 -48.026064 0.1156 BFGS: 14 11:09:51 -48.035836 0.0831 BFGS: 15 11:09:51 -48.042675 0.0435 BFGS: 16 11:09:51 -48.045364 0.0466 BFGS: 17 11:09:51 -48.046159 0.0468 BFGS: 18 11:09:51 -48.046626 0.0439 BFGS: 19 11:09:51 -48.047519 0.0337 BFGS: 20 11:09:52 -48.048422 0.0179 BFGS: 21 11:09:52 -48.048926 0.0085 BFGS: 22 11:09:52 -48.049043 0.0107 BFGS: 23 11:09:52 -48.049078 0.0109 BFGS: 24 11:09:52 -48.049128 0.0100 BFGS: 25 11:09:52 -48.049215 0.0071 BFGS: 26 11:09:52 -48.049304 0.0032 BFGS: 27 11:09:52 -48.049346 0.0019 BFGS: 28 11:09:52 -48.049353 0.0007 BFGS: 29 11:09:52 -48.049353 0.0006 BFGS: 30 11:09:52 -48.049353 0.0006 BFGS: 31 11:09:52 -48.049354 0.0004 BFGS: 32 11:09:53 -48.049354 0.0002 BFGS: 33 11:09:53 -48.049354 0.0000 BFGS: 34 11:09:53 -48.049354 0.0000 BFGS: 35 11:09:53 -48.049354 0.0000 BFGS: 36 11:09:53 -48.049354 0.0000 BFGS: 37 11:09:53 -48.049354 0.0000 Minimization converged after 37 steps. Maximum force component: 5.325930730763997e-09 eV/Angstrom Maximum stress component: 1.8154809058976218e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[2.96121973e-01 5.30506828e-36 5.00000000e-01] [7.03878027e-01 1.58708689e-35 5.00000000e-01] [5.00000000e-01 2.96121973e-01 0.00000000e+00] [5.00000000e-01 7.03878027e-01 1.75733574e-35] [0.00000000e+00 5.00000000e-01 2.96121973e-01] [1.57788650e-35 5.00000000e-01 7.03878027e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.31490694e-01 0.00000000e+00 0.00000000e+00] [7.68509306e-01 3.07800211e-36 7.73868788e-37] [0.00000000e+00 2.31490694e-01 0.00000000e+00] [0.00000000e+00 7.68509306e-01 1.74548633e-36] [0.00000000e+00 0.00000000e+00 2.31490694e-01] [2.38588452e-36 0.00000000e+00 7.68509306e-01] [1.59993422e-01 5.00000000e-01 3.88985507e-39] [8.40006578e-01 5.00000000e-01 0.00000000e+00] [0.00000000e+00 1.59993422e-01 5.00000000e-01] [1.05919904e-36 8.40006578e-01 5.00000000e-01] [5.00000000e-01 1.65182402e-37 1.59993422e-01] [5.00000000e-01 3.07295919e-37 8.40006578e-01] [2.20007961e-01 2.20007961e-01 2.20007961e-01] [7.79992039e-01 7.79992039e-01 2.20007961e-01] [7.79992039e-01 2.20007961e-01 7.79992039e-01] [2.20007961e-01 7.79992039e-01 7.79992039e-01] [7.79992039e-01 7.79992039e-01 7.79992039e-01] [2.20007961e-01 2.20007961e-01 7.79992039e-01] [2.20007961e-01 7.79992039e-01 2.20007961e-01] [7.79992039e-01 2.20007961e-01 2.20007961e-01] [5.00000000e-01 2.33984155e-01 3.44521361e-01] [5.00000000e-01 7.66015845e-01 3.44521361e-01] [5.00000000e-01 2.33984155e-01 6.55478639e-01] [5.00000000e-01 7.66015845e-01 6.55478639e-01] [3.44521361e-01 5.00000000e-01 2.33984155e-01] [3.44521361e-01 5.00000000e-01 7.66015845e-01] [6.55478639e-01 5.00000000e-01 2.33984155e-01] [6.55478639e-01 5.00000000e-01 7.66015845e-01] [2.33984155e-01 3.44521361e-01 5.00000000e-01] [7.66015845e-01 3.44521361e-01 5.00000000e-01] [2.33984155e-01 6.55478639e-01 5.00000000e-01] [7.66015845e-01 6.55478639e-01 5.00000000e-01]] cellpar = Cell([[8.565422765293699, 1.7796363455390297e-37, 0.0], [6.1737319063213376e-37, 8.565422765293699, 0.0], [0.0, 0.0, 8.565422765293699]]) forces = [[ 8.15802207e-10 1.69499078e-47 0.00000000e+00] [-8.15802207e-10 -1.69499078e-47 0.00000000e+00] [ 5.88008818e-47 8.15802207e-10 0.00000000e+00] [-5.88008818e-47 -8.15802207e-10 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 8.15802207e-10] [ 0.00000000e+00 0.00000000e+00 -8.15802207e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.18465000e-09 8.69443976e-47 0.00000000e+00] [-4.18465000e-09 -8.69443976e-47 0.00000000e+00] [ 3.01618588e-46 4.18465000e-09 0.00000000e+00] [-3.01618588e-46 -4.18465000e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 4.18465000e-09] [ 0.00000000e+00 0.00000000e+00 -4.18465000e-09] [-4.02862161e-09 -8.37025986e-47 0.00000000e+00] [ 4.02862161e-09 8.37025986e-47 0.00000000e+00] [-2.90372471e-46 -4.02862161e-09 0.00000000e+00] [ 2.90372471e-46 4.02862161e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -4.02862161e-09] [ 0.00000000e+00 0.00000000e+00 4.02862161e-09] [ 1.12084969e-10 1.12084969e-10 1.12084969e-10] [-1.12084969e-10 -1.12084969e-10 1.12084969e-10] [-1.12084969e-10 1.12084969e-10 -1.12084969e-10] [ 1.12084969e-10 -1.12084969e-10 -1.12084969e-10] [-1.12084969e-10 -1.12084969e-10 -1.12084969e-10] [ 1.12084969e-10 1.12084969e-10 -1.12084969e-10] [ 1.12084969e-10 -1.12084969e-10 1.12084969e-10] [-1.12084969e-10 1.12084969e-10 1.12084969e-10] [ 9.91175057e-47 1.37515421e-09 5.32593073e-09] [-9.91175057e-47 -1.37515421e-09 5.32593073e-09] [ 9.91175057e-47 1.37515421e-09 -5.32593073e-09] [-9.91175057e-47 -1.37515421e-09 -5.32593073e-09] [ 5.32593073e-09 1.10656767e-46 1.37515421e-09] [ 5.32593073e-09 1.10656767e-46 -1.37515421e-09] [-5.32593073e-09 -1.10656767e-46 1.37515421e-09] [-5.32593073e-09 -1.10656767e-46 -1.37515421e-09] [ 1.37515421e-09 5.32593073e-09 0.00000000e+00] [-1.37515421e-09 5.32593073e-09 0.00000000e+00] [ 1.37515421e-09 -5.32593073e-09 0.00000000e+00] [-1.37515421e-09 -5.32593073e-09 0.00000000e+00]] stress = [ 1.81548091e-10 1.81548091e-10 1.81548091e-10 0.00000000e+00 0.00000000e+00 -6.30019687e-35] energy per atom = -1.061232250470507 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0