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 17:41:00 -104.760614 1.1875 BFGS: 1 17:41:00 -104.876318 1.1878 BFGS: 2 17:41:01 -105.163743 1.1756 BFGS: 3 17:41:02 -105.390685 1.1512 BFGS: 4 17:41:02 -105.570982 1.1189 BFGS: 5 17:41:02 -105.717784 1.0810 BFGS: 6 17:41:02 -105.842792 1.0400 BFGS: 7 17:41:03 -105.955502 0.9986 BFGS: 8 17:41:03 -106.062944 0.9595 BFGS: 9 17:41:04 -106.168679 0.9220 BFGS: 10 17:41:04 -106.274202 0.8856 BFGS: 11 17:41:04 -106.379953 0.8497 BFGS: 12 17:41:04 -106.485844 0.8279 BFGS: 13 17:41:05 -106.591541 0.8239 BFGS: 14 17:41:05 -106.696530 0.8101 BFGS: 15 17:41:05 -106.800195 0.7877 BFGS: 16 17:41:05 -106.901898 0.7582 BFGS: 17 17:41:05 -107.000983 0.7227 BFGS: 18 17:41:06 -107.096817 0.6818 BFGS: 19 17:41:06 -107.188817 0.6365 BFGS: 20 17:41:06 -107.276462 0.5873 BFGS: 21 17:41:06 -107.359335 0.5359 BFGS: 22 17:41:06 -107.437116 0.4827 BFGS: 23 17:41:06 -107.509517 0.4279 BFGS: 24 17:41:06 -107.576267 0.3739 BFGS: 25 17:41:06 -107.637098 0.3366 BFGS: 26 17:41:06 -107.691715 0.3179 BFGS: 27 17:41:07 -107.739793 0.2960 BFGS: 28 17:41:07 -107.780839 0.2692 BFGS: 29 17:41:07 -107.814196 0.2363 BFGS: 30 17:41:07 -107.839101 0.1954 BFGS: 31 17:41:07 -107.854694 0.1426 BFGS: 32 17:41:07 -107.860370 0.0993 BFGS: 33 17:41:07 -107.864620 0.0976 BFGS: 34 17:41:07 -107.873718 0.0889 BFGS: 35 17:41:07 -107.878257 0.0905 BFGS: 36 17:41:07 -107.881113 0.0773 BFGS: 37 17:41:08 -107.883881 0.0827 BFGS: 38 17:41:08 -107.888317 0.0787 BFGS: 39 17:41:08 -107.893087 0.1057 BFGS: 40 17:41:08 -107.896844 0.1079 BFGS: 41 17:41:08 -107.899183 0.0819 BFGS: 42 17:41:08 -107.900896 0.0607 BFGS: 43 17:41:09 -107.902307 0.0529 BFGS: 44 17:41:09 -107.903091 0.0417 BFGS: 45 17:41:09 -107.903447 0.0347 BFGS: 46 17:41:09 -107.903684 0.0317 BFGS: 47 17:41:09 -107.903884 0.0317 BFGS: 48 17:41:10 -107.904031 0.0335 BFGS: 49 17:41:10 -107.904142 0.0352 BFGS: 50 17:41:10 -107.904254 0.0355 BFGS: 51 17:41:10 -107.904389 0.0338 BFGS: 52 17:41:10 -107.904550 0.0295 BFGS: 53 17:41:11 -107.904737 0.0231 BFGS: 54 17:41:11 -107.904958 0.0218 BFGS: 55 17:41:11 -107.905189 0.0165 BFGS: 56 17:41:11 -107.905373 0.0173 BFGS: 57 17:41:11 -107.905493 0.0166 BFGS: 58 17:41:11 -107.905584 0.0128 BFGS: 59 17:41:11 -107.905661 0.0095 BFGS: 60 17:41:11 -107.905704 0.0049 BFGS: 61 17:41:12 -107.905715 0.0016 BFGS: 62 17:41:12 -107.905716 0.0012 BFGS: 63 17:41:12 -107.905717 0.0011 BFGS: 64 17:41:12 -107.905717 0.0007 BFGS: 65 17:41:12 -107.905718 0.0002 BFGS: 66 17:41:12 -107.905718 0.0000 BFGS: 67 17:41:12 -107.905718 0.0000 BFGS: 68 17:41:12 -107.905718 0.0000 BFGS: 69 17:41:12 -107.905718 0.0000 BFGS: 70 17:41:13 -107.905718 0.0000 BFGS: 71 17:41:13 -107.905718 0.0000 Minimization converged after 71 steps. Maximum force component: 2.764651455230517e-09 eV/Angstrom Maximum stress component: 4.5952014222500863e-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 0.00000000e+00] [5.96985642e-01 5.96985642e-01 5.35477610e-33] [9.69856416e-02 9.03014358e-01 5.00000000e-01] [9.03014358e-01 9.69856416e-02 5.00000000e-01] [4.69472891e-01 1.33144674e-01 1.17135727e-33] [5.30527109e-01 8.66855326e-01 0.00000000e+00] [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 1.17135727e-32] [8.66855326e-01 5.30527109e-01 0.00000000e+00] [7.50772810e-01 5.53867763e-02 0.00000000e+00] [2.49227190e-01 9.44613224e-01 1.20482462e-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([[8.602806185451856, 2.1854862714195285e-36, -3.8925134355874005e-32], [9.421576619479927e-36, 8.602806185451863, 2.8647082694095734e-17], [7.412642306847258e-32, 1.4793741595266823e-17, 4.6037225161917315]]) forces = [[-1.51004002e-09 -1.51004002e-09 -5.02844405e-27] [ 1.51004002e-09 1.51004002e-09 5.02844405e-27] [ 1.51004002e-09 -1.51004002e-09 -5.02830218e-27] [-1.51004002e-09 1.51004002e-09 5.02830218e-27] [-8.83332690e-10 2.76465146e-09 9.20620518e-27] [ 8.83332690e-10 -2.76465146e-09 -9.20620518e-27] [-2.76465146e-09 -8.83332690e-10 -2.94147096e-27] [ 2.76465146e-09 8.83332690e-10 2.94147096e-27] [ 8.83332690e-10 2.76465146e-09 9.20620518e-27] [-8.83332690e-10 -2.76465146e-09 -9.20620518e-27] [ 2.76465146e-09 -8.83332690e-10 -2.94147096e-27] [-2.76465146e-09 8.83332690e-10 2.94147096e-27] [-4.52555207e-11 2.18208548e-11 7.26627822e-29] [ 4.52555207e-11 -2.18208548e-11 -7.26627822e-29] [-2.18208548e-11 -4.52555207e-11 -1.50699506e-28] [ 2.18208548e-11 4.52555207e-11 1.50586016e-28] [ 4.52555207e-11 2.18208548e-11 7.26627822e-29] [-4.52555207e-11 -2.18208548e-11 -7.26627822e-29] [ 2.18208548e-11 -4.52555207e-11 -1.50586016e-28] [-2.18208548e-11 4.52555207e-11 1.50699506e-28] [ 1.96295844e-10 1.96295844e-10 9.68012505e-10] [-1.96295844e-10 -1.96295844e-10 9.68012505e-10] [-1.96295844e-10 1.96295844e-10 9.68012505e-10] [ 1.96295844e-10 -1.96295844e-10 9.68012505e-10] [-1.96295844e-10 1.96295844e-10 -9.68012505e-10] [ 1.96295844e-10 -1.96295844e-10 -9.68012505e-10] [ 1.96295844e-10 1.96295844e-10 -9.68012505e-10] [-1.96295844e-10 -1.96295844e-10 -9.68012505e-10]] stress = [-8.11712059e-12 -8.11712059e-12 -4.59520142e-11 -1.35979943e-26 -8.11909617e-44 -2.28549975e-59] 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