element(s): ['Fe'] AFLOW prototype label: A_tP28_136_f2ij Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1302', '0.52295678', '0.40120284', '0.47392804', '0.13606103', '0.75454574', '0.045896927', '0.20358403', '0.25196735'] model name: MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.40120284 0.40120284 0. ] [0.47392804 0.13606103 0. ] [0.75454574 0.04589693 0. ] [0.20358403 0.20358403 0.25196735]] spacegroup = 136 cell = [[9.1302, 0, 0], [0, 9.1302, 0], [0, 0, 4.7747]] ========================================= Step Time Energy fmax BFGS: 0 17:40:33 -113.873134 1.5021 BFGS: 1 17:40:33 -113.977258 1.4865 BFGS: 2 17:40:33 -114.203307 1.4477 BFGS: 3 17:40:33 -114.410800 1.4062 BFGS: 4 17:40:33 -114.602414 1.3627 BFGS: 5 17:40:33 -114.780509 1.3175 BFGS: 6 17:40:33 -114.947144 1.2711 BFGS: 7 17:40:33 -115.104089 1.2239 BFGS: 8 17:40:33 -115.252828 1.1760 BFGS: 9 17:40:33 -115.394572 1.1276 BFGS: 10 17:40:33 -115.530282 1.0789 BFGS: 11 17:40:33 -115.660694 1.0301 BFGS: 12 17:40:33 -115.786342 0.9810 BFGS: 13 17:40:33 -115.907591 0.9319 BFGS: 14 17:40:33 -116.024659 0.8826 BFGS: 15 17:40:33 -116.137639 0.8331 BFGS: 16 17:40:33 -116.246519 0.7835 BFGS: 17 17:40:33 -116.351200 0.7336 BFGS: 18 17:40:33 -116.451506 0.6835 BFGS: 19 17:40:33 -116.547200 0.6330 BFGS: 20 17:40:33 -116.637989 0.5822 BFGS: 21 17:40:33 -116.723535 0.5308 BFGS: 22 17:40:33 -116.803459 0.4790 BFGS: 23 17:40:33 -116.877347 0.4385 BFGS: 24 17:40:33 -116.944753 0.4096 BFGS: 25 17:40:33 -117.005199 0.3758 BFGS: 26 17:40:33 -117.058173 0.3371 BFGS: 27 17:40:33 -117.103130 0.2930 BFGS: 28 17:40:33 -117.139480 0.2431 BFGS: 29 17:40:33 -117.166588 0.1861 BFGS: 30 17:40:34 -117.183743 0.1753 BFGS: 31 17:40:34 -117.190204 0.2141 BFGS: 32 17:40:34 -117.192638 0.2132 BFGS: 33 17:40:34 -117.200016 0.1786 BFGS: 34 17:40:34 -117.202388 0.1484 BFGS: 35 17:40:34 -117.204295 0.1199 BFGS: 36 17:40:34 -117.206689 0.0928 BFGS: 37 17:40:34 -117.210725 0.0872 BFGS: 38 17:40:34 -117.214777 0.0667 BFGS: 39 17:40:34 -117.217540 0.0791 BFGS: 40 17:40:34 -117.219291 0.0702 BFGS: 41 17:40:34 -117.221046 0.0649 BFGS: 42 17:40:34 -117.222952 0.0585 BFGS: 43 17:40:34 -117.224253 0.0382 BFGS: 44 17:40:34 -117.224756 0.0341 BFGS: 45 17:40:34 -117.224970 0.0252 BFGS: 46 17:40:34 -117.225189 0.0155 BFGS: 47 17:40:34 -117.225389 0.0145 BFGS: 48 17:40:34 -117.225500 0.0125 BFGS: 49 17:40:34 -117.225563 0.0126 BFGS: 50 17:40:34 -117.225643 0.0117 BFGS: 51 17:40:34 -117.225783 0.0136 BFGS: 52 17:40:34 -117.225982 0.0149 BFGS: 53 17:40:34 -117.226176 0.0168 BFGS: 54 17:40:34 -117.226309 0.0180 BFGS: 55 17:40:34 -117.226394 0.0141 BFGS: 56 17:40:34 -117.226458 0.0082 BFGS: 57 17:40:34 -117.226497 0.0051 BFGS: 58 17:40:34 -117.226513 0.0038 BFGS: 59 17:40:34 -117.226518 0.0028 BFGS: 60 17:40:34 -117.226520 0.0013 BFGS: 61 17:40:34 -117.226521 0.0009 BFGS: 62 17:40:34 -117.226521 0.0006 BFGS: 63 17:40:34 -117.226521 0.0003 BFGS: 64 17:40:34 -117.226521 0.0001 BFGS: 65 17:40:34 -117.226521 0.0000 BFGS: 66 17:40:34 -117.226521 0.0000 BFGS: 67 17:40:34 -117.226521 0.0000 BFGS: 68 17:40:34 -117.226521 0.0000 BFGS: 69 17:40:34 -117.226521 0.0000 Minimization converged after 69 steps. Maximum force component: 2.0023740193849198e-09 eV/Angstrom Maximum stress component: 1.7195514804733966e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[4.02459862e-01 4.02459862e-01 0.00000000e+00] [5.97540138e-01 5.97540138e-01 2.16142958e-33] [9.75401380e-02 9.02459862e-01 5.00000000e-01] [9.02459862e-01 9.75401380e-02 5.00000000e-01] [4.70424951e-01 1.32954885e-01 1.74577005e-33] [5.29575049e-01 8.67045115e-01 0.00000000e+00] [3.67045115e-01 9.70424951e-01 5.00000000e-01] [6.32954885e-01 2.95750489e-02 5.00000000e-01] [2.95750489e-02 6.32954885e-01 5.00000000e-01] [9.70424951e-01 3.67045115e-01 5.00000000e-01] [1.32954885e-01 4.70424951e-01 0.00000000e+00] [8.67045115e-01 5.29575049e-01 4.15659535e-33] [7.54338224e-01 5.35823807e-02 0.00000000e+00] [2.45661776e-01 9.46417619e-01 8.64571833e-33] [4.46417619e-01 2.54338224e-01 5.00000000e-01] [5.53582381e-01 7.45661776e-01 5.00000000e-01] [7.45661776e-01 5.53582381e-01 5.00000000e-01] [2.54338224e-01 4.46417619e-01 5.00000000e-01] [5.35823807e-02 7.54338224e-01 0.00000000e+00] [9.46417619e-01 2.45661776e-01 7.81439926e-33] [1.91722651e-01 1.91722651e-01 2.53153927e-01] [8.08277349e-01 8.08277349e-01 2.53153927e-01] [3.08277349e-01 6.91722651e-01 7.53153927e-01] [6.91722651e-01 3.08277349e-01 7.53153927e-01] [3.08277349e-01 6.91722651e-01 2.46846073e-01] [6.91722651e-01 3.08277349e-01 2.46846073e-01] [1.91722651e-01 1.91722651e-01 7.46846073e-01] [8.08277349e-01 8.08277349e-01 7.46846073e-01]] cellpar = Cell([[8.61467014623301, 7.434977954640123e-36, -7.402161080965884e-32], [1.1372352690552715e-36, 8.614670146233014, -1.105298066003623e-17], [-9.686165631091601e-32, -5.630767376791112e-18, 4.633431408540291]]) forces = [[-9.62905784e-10 -9.62905784e-10 1.23550534e-27] [ 9.62905784e-10 9.62905784e-10 -1.23544823e-27] [ 9.62905784e-10 -9.62905784e-10 1.23546251e-27] [-9.62905784e-10 9.62905784e-10 -1.23546251e-27] [ 1.08941329e-09 -1.04143143e-09 1.33614279e-27] [-1.08941329e-09 1.04143143e-09 -1.33619990e-27] [ 1.04143143e-09 1.08941329e-09 -1.39773408e-27] [-1.04143143e-09 -1.08941329e-09 1.39779119e-27] [-1.08941329e-09 -1.04143143e-09 1.33619990e-27] [ 1.08941329e-09 1.04143143e-09 -1.33614279e-27] [-1.04143143e-09 1.08941329e-09 -1.39776263e-27] [ 1.04143143e-09 -1.08941329e-09 1.39776263e-27] [ 1.96734898e-09 3.34792764e-10 -4.29438840e-28] [-1.96734898e-09 -3.34792764e-10 4.29553063e-28] [-3.34792764e-10 1.96734898e-09 -2.52418356e-27] [ 3.34792764e-10 -1.96734898e-09 2.52424781e-27] [-1.96734898e-09 3.34792764e-10 -4.29510229e-28] [ 1.96734898e-09 -3.34792764e-10 4.29624452e-28] [ 3.34792764e-10 1.96734898e-09 -2.52419070e-27] [-3.34792764e-10 -1.96734898e-09 2.52407647e-27] [ 1.46965749e-10 1.46965749e-10 -2.00237402e-09] [-1.46965749e-10 -1.46965749e-10 -2.00237402e-09] [-1.46965749e-10 1.46965749e-10 -2.00237402e-09] [ 1.46965749e-10 -1.46965749e-10 -2.00237402e-09] [-1.46965749e-10 1.46965749e-10 2.00237402e-09] [ 1.46965749e-10 -1.46965749e-10 2.00237402e-09] [ 1.46965749e-10 1.46965749e-10 2.00237402e-09] [-1.46965749e-10 -1.46965749e-10 2.00237402e-09]] stress = [-8.59720826e-11 -8.59720826e-11 -1.71955148e-10 5.00602817e-26 -1.54400632e-34 4.86947336e-50] energy per atom = -4.186661474569595 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0