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: Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 ==== 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 16:53:49 -113.873134 1.502112 BFGS: 1 16:53:50 -113.977258 1.486461 BFGS: 2 16:53:51 -114.203307 1.447690 BFGS: 3 16:53:51 -114.410800 1.406244 BFGS: 4 16:53:51 -114.602414 1.362694 BFGS: 5 16:53:51 -114.780509 1.317525 BFGS: 6 16:53:51 -114.947144 1.271141 BFGS: 7 16:53:52 -115.104089 1.223866 BFGS: 8 16:53:52 -115.252828 1.175955 BFGS: 9 16:53:52 -115.394572 1.127599 BFGS: 10 16:53:52 -115.530282 1.078937 BFGS: 11 16:53:52 -115.660694 1.030061 BFGS: 12 16:53:52 -115.786342 0.981025 BFGS: 13 16:53:52 -115.907591 0.931857 BFGS: 14 16:53:53 -116.024659 0.882556 BFGS: 15 16:53:53 -116.137639 0.833106 BFGS: 16 16:53:53 -116.246519 0.783476 BFGS: 17 16:53:53 -116.351200 0.733621 BFGS: 18 16:53:53 -116.451506 0.683490 BFGS: 19 16:53:53 -116.547200 0.633025 BFGS: 20 16:53:53 -116.637989 0.582165 BFGS: 21 16:53:53 -116.723535 0.530844 BFGS: 22 16:53:53 -116.803459 0.478998 BFGS: 23 16:53:53 -116.877347 0.438547 BFGS: 24 16:53:54 -116.944753 0.409560 BFGS: 25 16:53:54 -117.005199 0.375804 BFGS: 26 16:53:54 -117.058173 0.337083 BFGS: 27 16:53:54 -117.103130 0.293046 BFGS: 28 16:53:54 -117.139480 0.243078 BFGS: 29 16:53:54 -117.166588 0.186074 BFGS: 30 16:53:54 -117.183743 0.175266 BFGS: 31 16:53:54 -117.190204 0.214103 BFGS: 32 16:53:54 -117.192638 0.213222 BFGS: 33 16:53:54 -117.200016 0.178641 BFGS: 34 16:53:54 -117.202388 0.148397 BFGS: 35 16:53:54 -117.204295 0.119926 BFGS: 36 16:53:54 -117.206689 0.092825 BFGS: 37 16:53:54 -117.210725 0.087190 BFGS: 38 16:53:54 -117.214777 0.066693 BFGS: 39 16:53:54 -117.217540 0.079102 BFGS: 40 16:53:54 -117.219291 0.070246 BFGS: 41 16:53:54 -117.221046 0.064865 BFGS: 42 16:53:54 -117.222952 0.058501 BFGS: 43 16:53:54 -117.224253 0.038234 BFGS: 44 16:53:55 -117.224756 0.034131 BFGS: 45 16:53:55 -117.224970 0.025162 BFGS: 46 16:53:55 -117.225189 0.015519 BFGS: 47 16:53:55 -117.225389 0.014480 BFGS: 48 16:53:55 -117.225500 0.012498 BFGS: 49 16:53:55 -117.225563 0.012581 BFGS: 50 16:53:55 -117.225643 0.011692 BFGS: 51 16:53:55 -117.225783 0.013627 BFGS: 52 16:53:55 -117.225982 0.014867 BFGS: 53 16:53:55 -117.226176 0.016816 BFGS: 54 16:53:55 -117.226309 0.018007 BFGS: 55 16:53:55 -117.226394 0.014148 BFGS: 56 16:53:56 -117.226458 0.008151 BFGS: 57 16:53:56 -117.226497 0.005085 BFGS: 58 16:53:56 -117.226513 0.003820 BFGS: 59 16:53:56 -117.226518 0.002774 BFGS: 60 16:53:56 -117.226520 0.001341 BFGS: 61 16:53:56 -117.226521 0.000939 BFGS: 62 16:53:56 -117.226521 0.000598 BFGS: 63 16:53:56 -117.226521 0.000261 BFGS: 64 16:53:56 -117.226521 0.000053 BFGS: 65 16:53:56 -117.226521 0.000014 BFGS: 66 16:53:56 -117.226521 0.000003 BFGS: 67 16:53:56 -117.226521 0.000000 BFGS: 68 16:53:56 -117.226521 0.000000 BFGS: 69 16:53:56 -117.226521 0.000000 Minimization converged after 69 steps. Maximum force component: 2.0023746833687647e-09 eV/Angstrom Maximum stress component: 1.7195293589328323e-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 2.66022102e-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 0.00000000e+00] [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 5.32044205e-33] [8.67045115e-01 5.29575049e-01 0.00000000e+00] [7.54338224e-01 5.35823807e-02 0.00000000e+00] [2.45661776e-01 9.46417619e-01 2.66022102e-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 0.00000000e+00] [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([[8.614670146233006, 4.804514174884462e-36, -2.1675949028456044e-31], [5.22490927262021e-37, 8.614670146233, -3.1805550988617496e-17], [1.7583663418864243e-31, -1.6515782235409035e-17, 4.633431408540301]]) forces = [[-9.62901363e-10 -9.62901363e-10 3.55506007e-27] [ 9.62901363e-10 9.62901363e-10 -3.55506007e-27] [ 9.62901363e-10 -9.62901363e-10 3.55505294e-27] [-9.62901363e-10 9.62901363e-10 -3.55505294e-27] [ 1.08941755e-09 -1.04143812e-09 3.84501235e-27] [-1.08941755e-09 1.04143812e-09 -3.84498379e-27] [ 1.04143812e-09 1.08941755e-09 -4.02216060e-27] [-1.04143812e-09 -1.08941755e-09 4.02212490e-27] [-1.08941755e-09 -1.04143812e-09 3.84498379e-27] [ 1.08941755e-09 1.04143812e-09 -3.84499807e-27] [-1.04143812e-09 1.08941755e-09 -4.02213918e-27] [ 1.04143812e-09 -1.08941755e-09 4.02217130e-27] [ 1.96733970e-09 3.34785279e-10 -1.23600603e-27] [-1.96733970e-09 -3.34785279e-10 1.23600603e-27] [-3.34785279e-10 1.96733970e-09 -7.26340416e-27] [ 3.34785279e-10 -1.96733970e-09 7.26340416e-27] [-1.96733970e-09 3.34785279e-10 -1.23603459e-27] [ 1.96733970e-09 -3.34785279e-10 1.23600603e-27] [ 3.34785279e-10 1.96733970e-09 -7.26339702e-27] [-3.34785279e-10 -1.96733970e-09 7.26339881e-27] [ 1.46965889e-10 1.46965889e-10 -2.00237468e-09] [-1.46965889e-10 -1.46965889e-10 -2.00237468e-09] [-1.46965889e-10 1.46965889e-10 -2.00237468e-09] [ 1.46965889e-10 -1.46965889e-10 -2.00237468e-09] [-1.46965889e-10 1.46965889e-10 2.00237468e-09] [ 1.46965889e-10 -1.46965889e-10 2.00237468e-09] [ 1.46965889e-10 1.46965889e-10 2.00237468e-09] [-1.46965889e-10 -1.46965889e-10 2.00237468e-09]] stress = [-8.59709147e-11 -8.59709147e-11 -1.71952936e-10 4.13351320e-27 -3.08801262e-34 3.68793601e-50] energy per atom = -4.186661474569596 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0