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_EAM_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_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 17:55:59 -104.760614 1.187456 BFGS: 1 17:56:00 -104.876318 1.187794 BFGS: 2 17:56:01 -105.163743 1.175620 BFGS: 3 17:56:01 -105.390685 1.151245 BFGS: 4 17:56:02 -105.570982 1.118852 BFGS: 5 17:56:02 -105.717784 1.081027 BFGS: 6 17:56:02 -105.842792 1.040010 BFGS: 7 17:56:03 -105.955502 0.998631 BFGS: 8 17:56:03 -106.062944 0.959491 BFGS: 9 17:56:04 -106.168679 0.921986 BFGS: 10 17:56:04 -106.274202 0.885559 BFGS: 11 17:56:04 -106.379953 0.849696 BFGS: 12 17:56:05 -106.485844 0.827875 BFGS: 13 17:56:05 -106.591541 0.823946 BFGS: 14 17:56:05 -106.696530 0.810054 BFGS: 15 17:56:06 -106.800195 0.787728 BFGS: 16 17:56:06 -106.901898 0.758243 BFGS: 17 17:56:07 -107.000983 0.722662 BFGS: 18 17:56:07 -107.096817 0.681841 BFGS: 19 17:56:08 -107.188817 0.636467 BFGS: 20 17:56:08 -107.276462 0.587347 BFGS: 21 17:56:09 -107.359335 0.535936 BFGS: 22 17:56:10 -107.437116 0.482685 BFGS: 23 17:56:10 -107.509517 0.427916 BFGS: 24 17:56:11 -107.576267 0.373923 BFGS: 25 17:56:12 -107.637098 0.336615 BFGS: 26 17:56:13 -107.691715 0.317855 BFGS: 27 17:56:13 -107.739793 0.296028 BFGS: 28 17:56:14 -107.780839 0.269246 BFGS: 29 17:56:15 -107.814196 0.236335 BFGS: 30 17:56:15 -107.839101 0.195446 BFGS: 31 17:56:16 -107.854694 0.142632 BFGS: 32 17:56:16 -107.860370 0.099278 BFGS: 33 17:56:17 -107.864620 0.097585 BFGS: 34 17:56:17 -107.873718 0.088896 BFGS: 35 17:56:17 -107.878257 0.090533 BFGS: 36 17:56:18 -107.881113 0.077339 BFGS: 37 17:56:18 -107.883881 0.082685 BFGS: 38 17:56:19 -107.888317 0.078698 BFGS: 39 17:56:19 -107.893087 0.105721 BFGS: 40 17:56:20 -107.896844 0.107909 BFGS: 41 17:56:21 -107.899183 0.081905 BFGS: 42 17:56:21 -107.900896 0.060674 BFGS: 43 17:56:22 -107.902307 0.052913 BFGS: 44 17:56:23 -107.903091 0.041657 BFGS: 45 17:56:24 -107.903447 0.034681 BFGS: 46 17:56:24 -107.903684 0.031701 BFGS: 47 17:56:25 -107.903884 0.031727 BFGS: 48 17:56:26 -107.904031 0.033543 BFGS: 49 17:56:26 -107.904142 0.035153 BFGS: 50 17:56:27 -107.904254 0.035497 BFGS: 51 17:56:28 -107.904389 0.033776 BFGS: 52 17:56:29 -107.904550 0.029536 BFGS: 53 17:56:29 -107.904737 0.023108 BFGS: 54 17:56:30 -107.904958 0.021792 BFGS: 55 17:56:31 -107.905189 0.016526 BFGS: 56 17:56:31 -107.905373 0.017308 BFGS: 57 17:56:32 -107.905493 0.016624 BFGS: 58 17:56:33 -107.905584 0.012829 BFGS: 59 17:56:33 -107.905661 0.009465 BFGS: 60 17:56:34 -107.905704 0.004944 BFGS: 61 17:56:35 -107.905715 0.001619 BFGS: 62 17:56:35 -107.905716 0.001180 BFGS: 63 17:56:36 -107.905717 0.001133 BFGS: 64 17:56:36 -107.905717 0.000699 BFGS: 65 17:56:37 -107.905718 0.000212 BFGS: 66 17:56:38 -107.905718 0.000048 BFGS: 67 17:56:38 -107.905718 0.000009 BFGS: 68 17:56:39 -107.905718 0.000001 BFGS: 69 17:56:39 -107.905718 0.000000 BFGS: 70 17:56:40 -107.905718 0.000000 BFGS: 71 17:56:41 -107.905718 0.000000 Minimization converged after 71 steps. Maximum force component: 2.7646672016878584e-09 eV/Angstrom Maximum stress component: 4.595250595811247e-11 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 = [[4.03014358e-01 4.03014358e-01 1.27175932e-32] [5.96985642e-01 5.96985642e-01 0.00000000e+00] [9.69856416e-02 9.03014358e-01 5.00000000e-01] [9.03014358e-01 9.69856416e-02 5.00000000e-01] [4.69472891e-01 1.33144674e-01 0.00000000e+00] [5.30527109e-01 8.66855326e-01 4.01608207e-33] [3.66855326e-01 9.69472891e-01 5.00000000e-01] [6.33144674e-01 3.05271086e-02 5.00000000e-01] [3.05271086e-02 6.33144674e-01 5.00000000e-01] [9.69472891e-01 3.66855326e-01 5.00000000e-01] [1.33144674e-01 4.69472891e-01 0.00000000e+00] [8.66855326e-01 5.30527109e-01 0.00000000e+00] [7.50772810e-01 5.53867763e-02 0.00000000e+00] [2.49227190e-01 9.44613224e-01 1.07095522e-32] [4.44613224e-01 2.50772810e-01 5.00000000e-01] [5.55386776e-01 7.49227190e-01 5.00000000e-01] [7.49227190e-01 5.55386776e-01 5.00000000e-01] [2.50772810e-01 4.44613224e-01 5.00000000e-01] [5.53867763e-02 7.50772810e-01 8.03216415e-33] [9.44613224e-01 2.49227190e-01 0.00000000e+00] [1.89401965e-01 1.89401965e-01 2.52181796e-01] [8.10598035e-01 8.10598035e-01 2.52181796e-01] [3.10598035e-01 6.89401965e-01 7.52181796e-01] [6.89401965e-01 3.10598035e-01 7.52181796e-01] [3.10598035e-01 6.89401965e-01 2.47818204e-01] [6.89401965e-01 3.10598035e-01 2.47818204e-01] [1.89401965e-01 1.89401965e-01 7.47818204e-01] [8.10598035e-01 8.10598035e-01 7.47818204e-01]] cellpar = Cell([[8.60280618545186, 1.1773123874221074e-35, -1.7092053194925452e-31], [-1.0299065771442177e-35, 8.602806185451852, -3.542641418433747e-17], [-9.421491168479526e-32, -1.8545854676185862e-17, 4.603722516191731]]) forces = [[-1.51005813e-09 -1.51005813e-09 6.21842961e-27] [ 1.51005813e-09 1.51005813e-09 -6.21842961e-27] [ 1.51005813e-09 -1.51005813e-09 6.21842961e-27] [-1.51005813e-09 1.51005813e-09 -6.21842961e-27] [-8.83337687e-10 2.76466720e-09 -1.13849183e-26] [ 8.83337687e-10 -2.76466720e-09 1.13849183e-26] [-2.76466720e-09 -8.83337687e-10 3.63759058e-27] [ 2.76466720e-09 8.83337687e-10 -3.63759058e-27] [ 8.83337687e-10 2.76466720e-09 -1.13849183e-26] [-8.83337687e-10 -2.76466720e-09 1.13849183e-26] [ 2.76466720e-09 -8.83337687e-10 3.63759058e-27] [-2.76466720e-09 8.83337687e-10 -3.63759058e-27] [-4.52543228e-11 2.18383340e-11 -8.99304074e-29] [ 4.52543228e-11 -2.18383340e-11 8.99304074e-29] [-2.18383340e-11 -4.52543228e-11 1.86414353e-28] [ 2.18383340e-11 4.52543228e-11 -1.86414353e-28] [ 4.52543228e-11 2.18383340e-11 -8.99871526e-29] [-4.52543228e-11 -2.18383340e-11 8.99871526e-29] [ 2.18383340e-11 -4.52543228e-11 1.86357608e-28] [-2.18383340e-11 4.52543228e-11 -1.86357608e-28] [ 1.96305819e-10 1.96305819e-10 9.68017197e-10] [-1.96305819e-10 -1.96305819e-10 9.68017197e-10] [-1.96305819e-10 1.96305819e-10 9.68017197e-10] [ 1.96305819e-10 -1.96305819e-10 9.68017197e-10] [-1.96305819e-10 1.96305819e-10 -9.68017197e-10] [ 1.96305819e-10 -1.96305819e-10 -9.68017197e-10] [ 1.96305819e-10 1.96305819e-10 -9.68017197e-10] [-1.96305819e-10 -1.96305819e-10 -9.68017197e-10]] stress = [-8.11783940e-12 -8.11783940e-12 -4.59525060e-11 4.67743152e-27 -1.86733584e-33 2.21886898e-49] energy per atom = -3.853775626140638 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0