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 15:02:31 -113.873134 1.502112 BFGS: 1 15:02:32 -113.977258 1.486461 BFGS: 2 15:02:32 -114.203307 1.447690 BFGS: 3 15:02:33 -114.410800 1.406244 BFGS: 4 15:02:33 -114.602414 1.362694 BFGS: 5 15:02:34 -114.780509 1.317525 BFGS: 6 15:02:35 -114.947144 1.271141 BFGS: 7 15:02:35 -115.104089 1.223866 BFGS: 8 15:02:36 -115.252828 1.175955 BFGS: 9 15:02:36 -115.394572 1.127599 BFGS: 10 15:02:37 -115.530282 1.078937 BFGS: 11 15:02:37 -115.660694 1.030061 BFGS: 12 15:02:38 -115.786342 0.981025 BFGS: 13 15:02:39 -115.907591 0.931857 BFGS: 14 15:02:40 -116.024659 0.882556 BFGS: 15 15:02:40 -116.137639 0.833106 BFGS: 16 15:02:40 -116.246519 0.783476 BFGS: 17 15:02:41 -116.351200 0.733621 BFGS: 18 15:02:42 -116.451506 0.683490 BFGS: 19 15:02:43 -116.547200 0.633025 BFGS: 20 15:02:43 -116.637989 0.582165 BFGS: 21 15:02:44 -116.723535 0.530844 BFGS: 22 15:02:45 -116.803459 0.478998 BFGS: 23 15:02:45 -116.877347 0.438547 BFGS: 24 15:02:46 -116.944753 0.409560 BFGS: 25 15:02:47 -117.005199 0.375804 BFGS: 26 15:02:47 -117.058173 0.337083 BFGS: 27 15:02:48 -117.103130 0.293046 BFGS: 28 15:02:49 -117.139480 0.243078 BFGS: 29 15:02:49 -117.166588 0.186074 BFGS: 30 15:02:50 -117.183743 0.175266 BFGS: 31 15:02:50 -117.190204 0.214103 BFGS: 32 15:02:51 -117.192638 0.213222 BFGS: 33 15:02:52 -117.200016 0.178641 BFGS: 34 15:02:52 -117.202388 0.148397 BFGS: 35 15:02:53 -117.204295 0.119926 BFGS: 36 15:02:53 -117.206689 0.092825 BFGS: 37 15:02:53 -117.210725 0.087190 BFGS: 38 15:02:54 -117.214777 0.066693 BFGS: 39 15:02:54 -117.217540 0.079102 BFGS: 40 15:02:55 -117.219291 0.070246 BFGS: 41 15:02:55 -117.221046 0.064865 BFGS: 42 15:02:56 -117.222952 0.058501 BFGS: 43 15:02:56 -117.224253 0.038234 BFGS: 44 15:02:56 -117.224756 0.034131 BFGS: 45 15:02:57 -117.224970 0.025162 BFGS: 46 15:02:57 -117.225189 0.015519 BFGS: 47 15:02:57 -117.225389 0.014480 BFGS: 48 15:02:58 -117.225500 0.012498 BFGS: 49 15:02:58 -117.225563 0.012581 BFGS: 50 15:02:58 -117.225643 0.011692 BFGS: 51 15:02:59 -117.225783 0.013627 BFGS: 52 15:02:59 -117.225982 0.014867 BFGS: 53 15:02:59 -117.226176 0.016816 BFGS: 54 15:03:00 -117.226309 0.018007 BFGS: 55 15:03:00 -117.226394 0.014148 BFGS: 56 15:03:00 -117.226458 0.008151 BFGS: 57 15:03:01 -117.226497 0.005085 BFGS: 58 15:03:01 -117.226513 0.003820 BFGS: 59 15:03:01 -117.226518 0.002774 BFGS: 60 15:03:02 -117.226520 0.001341 BFGS: 61 15:03:02 -117.226521 0.000939 BFGS: 62 15:03:02 -117.226521 0.000598 BFGS: 63 15:03:03 -117.226521 0.000261 BFGS: 64 15:03:03 -117.226521 0.000053 BFGS: 65 15:03:04 -117.226521 0.000014 BFGS: 66 15:03:04 -117.226521 0.000003 BFGS: 67 15:03:04 -117.226521 0.000000 BFGS: 68 15:03:05 -117.226521 0.000000 BFGS: 69 15:03:05 -117.226521 0.000000 Minimization converged after 69 steps. Maximum force component: 2.002372584159176e-09 eV/Angstrom Maximum stress component: 1.7195183733004918e-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 5.98549730e-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 2.61865507e-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 5.81923349e-33] [7.54338224e-01 5.35823807e-02 0.00000000e+00] [2.45661776e-01 9.46417619e-01 0.00000000e+00] [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 3.40840819e-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([[8.61467014623302, 2.1646433673874453e-36, 1.3937896351764525e-31], [4.4849866363152035e-36, 8.614670146232998, 7.246287543098758e-18], [9.811943448144319e-33, 3.726027911727861e-18, 4.633431408540302]]) forces = [[-9.62883985e-10 -9.62883985e-10 -8.09936319e-28] [ 9.62883985e-10 9.62883985e-10 8.09922041e-28] [ 9.62883985e-10 -9.62883985e-10 -8.09907763e-28] [-9.62883985e-10 9.62883985e-10 8.09936319e-28] [ 1.08941892e-09 -1.04145248e-09 -8.76024739e-28] [-1.08941892e-09 1.04145248e-09 8.76010461e-28] [ 1.04145248e-09 1.08941892e-09 9.16350613e-28] [-1.04145248e-09 -1.08941892e-09 -9.16372030e-28] [-1.08941892e-09 -1.04145248e-09 -8.76024739e-28] [ 1.08941892e-09 1.04145248e-09 8.76024739e-28] [-1.04145248e-09 1.08941892e-09 9.16386307e-28] [ 1.04145248e-09 -1.08941892e-09 -9.16343474e-28] [ 1.96733555e-09 3.34778535e-10 2.81579793e-28] [-1.96733555e-09 -3.34778535e-10 -2.81615487e-28] [-3.34778535e-10 1.96733555e-09 1.65483748e-27] [ 3.34778535e-10 -1.96733555e-09 -1.65483748e-27] [-1.96733555e-09 3.34778535e-10 2.81601209e-28] [ 1.96733555e-09 -3.34778535e-10 -2.81572654e-28] [ 3.34778535e-10 1.96733555e-09 1.65482767e-27] [-3.34778535e-10 -1.96733555e-09 -1.65483034e-27] [ 1.46963158e-10 1.46963158e-10 -2.00237258e-09] [-1.46963158e-10 -1.46963158e-10 -2.00237258e-09] [-1.46963158e-10 1.46963158e-10 -2.00237258e-09] [ 1.46963158e-10 -1.46963158e-10 -2.00237258e-09] [-1.46963158e-10 1.46963158e-10 2.00237258e-09] [ 1.46963158e-10 -1.46963158e-10 2.00237258e-09] [ 1.46963158e-10 1.46963158e-10 2.00237258e-09] [-1.46963158e-10 -1.46963158e-10 2.00237258e-09]] stress = [-8.59691224e-11 -8.59691224e-11 -1.71951837e-10 3.43143055e-26 -3.08801263e-34 4.20704263e-50] energy per atom = -4.186661474569601 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0