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 12:55:21 -47.781860 0.242028 BFGS: 1 12:55:21 -47.794973 0.239742 BFGS: 2 12:55:21 -47.871856 0.212262 BFGS: 3 12:55:21 -47.876429 0.209899 BFGS: 4 12:55:21 -47.918376 0.186045 BFGS: 5 12:55:21 -47.942999 0.164495 BFGS: 6 12:55:21 -47.954414 0.144474 BFGS: 7 12:55:21 -47.959708 0.135482 BFGS: 8 12:55:21 -47.973145 0.124017 BFGS: 9 12:55:21 -47.987392 0.115496 BFGS: 10 12:55:21 -48.001026 0.109095 BFGS: 11 12:55:21 -48.009856 0.118399 BFGS: 12 12:55:21 -48.016396 0.123755 BFGS: 13 12:55:21 -48.026064 0.115605 BFGS: 14 12:55:21 -48.035836 0.083121 BFGS: 15 12:55:21 -48.042675 0.043508 BFGS: 16 12:55:21 -48.045364 0.046645 BFGS: 17 12:55:21 -48.046159 0.046780 BFGS: 18 12:55:21 -48.046626 0.043942 BFGS: 19 12:55:22 -48.047519 0.033722 BFGS: 20 12:55:22 -48.048422 0.017861 BFGS: 21 12:55:22 -48.048926 0.008497 BFGS: 22 12:55:22 -48.049043 0.010744 BFGS: 23 12:55:22 -48.049078 0.010864 BFGS: 24 12:55:22 -48.049128 0.009961 BFGS: 25 12:55:22 -48.049215 0.007145 BFGS: 26 12:55:22 -48.049304 0.003200 BFGS: 27 12:55:22 -48.049346 0.001933 BFGS: 28 12:55:22 -48.049353 0.000707 BFGS: 29 12:55:22 -48.049353 0.000560 BFGS: 30 12:55:22 -48.049353 0.000562 BFGS: 31 12:55:22 -48.049354 0.000439 BFGS: 32 12:55:22 -48.049354 0.000218 BFGS: 33 12:55:22 -48.049354 0.000049 BFGS: 34 12:55:22 -48.049354 0.000012 BFGS: 35 12:55:22 -48.049354 0.000001 BFGS: 36 12:55:22 -48.049354 0.000000 BFGS: 37 12:55:22 -48.049354 0.000000 Minimization converged after 37 steps. Maximum force component: 5.32593130907066e-09 eV/Angstrom Maximum stress component: 1.8154804990403866e-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 0.00000000e+00 5.00000000e-01] [7.03878027e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.96121973e-01 0.00000000e+00] [5.00000000e-01 7.03878027e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.96121973e-01] [0.00000000e+00 5.00000000e-01 7.03878027e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.31490694e-01 6.16614118e-37 0.00000000e+00] [7.68509306e-01 0.00000000e+00 2.20128919e-36] [0.00000000e+00 2.31490694e-01 1.22383043e-36] [1.65470728e-36 7.68509306e-01 0.00000000e+00] [3.34075724e-36 2.36608416e-37 2.31490694e-01] [0.00000000e+00 1.51659243e-36 7.68509306e-01] [1.59993422e-01 5.00000000e-01 4.38392077e-37] [8.40006578e-01 5.00000000e-01 0.00000000e+00] [0.00000000e+00 1.59993422e-01 5.00000000e-01] [0.00000000e+00 8.40006578e-01 5.00000000e-01] [5.00000000e-01 5.20416406e-37 1.59993422e-01] [5.00000000e-01 0.00000000e+00 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, 2.2861073865069398e-37, 0.0], [-3.176754547161433e-37, 8.565422765293699, 0.0], [0.0, 0.0, 8.565422765293699]]) forces = [[ 8.15802722e-10 2.17737370e-47 0.00000000e+00] [-8.15802722e-10 -2.17737370e-47 0.00000000e+00] [-3.02565919e-47 8.15802722e-10 0.00000000e+00] [ 3.02565919e-47 -8.15802722e-10 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 8.15802722e-10] [ 0.00000000e+00 0.00000000e+00 -8.15802722e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.18465115e-09 1.11688146e-46 7.03846579e-32] [-4.18465115e-09 -1.11688146e-46 -3.51923289e-32] [ 7.03846579e-32 4.18465115e-09 0.00000000e+00] [ 1.55200857e-46 -4.18465115e-09 0.00000000e+00] [-2.61043486e-69 7.03846579e-32 4.18465115e-09] [ 0.00000000e+00 0.00000000e+00 -4.18465115e-09] [-4.02862129e-09 -1.07523716e-46 0.00000000e+00] [ 4.02862129e-09 1.07523716e-46 0.00000000e+00] [ 1.49414003e-46 -4.02862129e-09 0.00000000e+00] [-1.49414003e-46 4.02862129e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -4.02862129e-09] [ 0.00000000e+00 0.00000000e+00 4.02862129e-09] [ 1.12085574e-10 1.12085574e-10 1.12085574e-10] [-1.12085574e-10 -1.12085574e-10 1.12085574e-10] [-1.12085574e-10 1.12085574e-10 -1.12085574e-10] [ 1.12085574e-10 -1.12085574e-10 -1.12085574e-10] [-1.12085574e-10 -1.12085574e-10 -1.12085574e-10] [ 1.12085574e-10 1.12085574e-10 -1.12085574e-10] [ 1.12085574e-10 -1.12085574e-10 1.12085574e-10] [-1.12085574e-10 1.12085574e-10 1.12085574e-10] [-5.10018873e-47 1.37515417e-09 5.32593131e-09] [ 5.10018873e-47 -1.37515417e-09 5.32593131e-09] [-5.10018873e-47 1.37515417e-09 -5.32593131e-09] [ 5.10018873e-47 -1.37515417e-09 -5.32593131e-09] [ 5.32593131e-09 1.42148861e-46 1.37515417e-09] [ 5.32593131e-09 1.42148861e-46 -1.37515417e-09] [-5.32593131e-09 -1.42148861e-46 1.37515417e-09] [-5.32593131e-09 -1.42148861e-46 -1.37515417e-09] [ 1.37515417e-09 5.32593131e-09 0.00000000e+00] [-1.37515417e-09 5.32593131e-09 0.00000000e+00] [ 1.37515417e-09 -5.32593131e-09 0.00000000e+00] [-1.37515417e-09 -5.32593131e-09 0.00000000e+00]] stress = [1.81548050e-10 1.81548050e-10 1.81548050e-10 0.00000000e+00 0.00000000e+00 1.67148942e-63] energy per atom = -1.0612322504705065 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0