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: EAM_MagneticCubic_DudarevDerlet_2005_Fe__MO_135034229282_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 16:51:56 -112.683851 1.526976 BFGS: 1 16:51:56 -112.829063 1.517806 BFGS: 2 16:51:56 -113.127259 1.487017 BFGS: 3 16:51:56 -113.392277 1.444423 BFGS: 4 16:51:56 -113.631785 1.392844 BFGS: 5 16:51:56 -113.850660 1.335387 BFGS: 6 16:51:56 -114.052059 1.272712 BFGS: 7 16:51:56 -114.232468 1.207655 BFGS: 8 16:51:56 -114.390297 1.141587 BFGS: 9 16:51:56 -114.534238 1.077810 BFGS: 10 16:51:56 -114.671423 1.016369 BFGS: 11 16:51:56 -114.803557 0.956224 BFGS: 12 16:51:56 -114.930336 0.896750 BFGS: 13 16:51:56 -115.051179 0.837469 BFGS: 14 16:51:56 -115.165595 0.778079 BFGS: 15 16:51:56 -115.273173 0.718269 BFGS: 16 16:51:56 -115.373542 0.657830 BFGS: 17 16:51:56 -115.466342 0.596590 BFGS: 18 16:51:56 -115.551229 0.534954 BFGS: 19 16:51:56 -115.627830 0.473149 BFGS: 20 16:51:56 -115.695705 0.410784 BFGS: 21 16:51:56 -115.754494 0.358336 BFGS: 22 16:51:56 -115.803986 0.320477 BFGS: 23 16:51:56 -115.844144 0.280632 BFGS: 24 16:51:56 -115.875068 0.237916 BFGS: 25 16:51:56 -115.897118 0.189601 BFGS: 26 16:51:56 -115.911241 0.126763 BFGS: 27 16:51:56 -115.918433 0.123715 BFGS: 28 16:51:56 -115.931094 0.131529 BFGS: 29 16:51:56 -115.938668 0.093744 BFGS: 30 16:51:56 -115.943426 0.063597 BFGS: 31 16:51:56 -115.944439 0.055527 BFGS: 32 16:51:56 -115.946198 0.059914 BFGS: 33 16:51:56 -115.949021 0.103707 BFGS: 34 16:51:56 -115.952796 0.135245 BFGS: 35 16:51:56 -115.956251 0.107295 BFGS: 36 16:51:56 -115.958198 0.091413 BFGS: 37 16:51:56 -115.959353 0.060265 BFGS: 38 16:51:56 -115.960112 0.047606 BFGS: 39 16:51:56 -115.960512 0.036253 BFGS: 40 16:51:56 -115.960672 0.034334 BFGS: 41 16:51:56 -115.960736 0.038128 BFGS: 42 16:51:56 -115.960819 0.041855 BFGS: 43 16:51:56 -115.960994 0.045691 BFGS: 44 16:51:56 -115.961311 0.049001 BFGS: 45 16:51:56 -115.961739 0.047060 BFGS: 46 16:51:56 -115.962091 0.024344 BFGS: 47 16:51:56 -115.962273 0.018458 BFGS: 48 16:51:56 -115.962353 0.011832 BFGS: 49 16:51:56 -115.962396 0.010261 BFGS: 50 16:51:56 -115.962414 0.004517 BFGS: 51 16:51:56 -115.962419 0.002692 BFGS: 52 16:51:56 -115.962420 0.002122 BFGS: 53 16:51:56 -115.962423 0.002215 BFGS: 54 16:51:56 -115.962424 0.001571 BFGS: 55 16:51:56 -115.962425 0.000494 BFGS: 56 16:51:56 -115.962425 0.000171 BFGS: 57 16:51:56 -115.962425 0.000152 BFGS: 58 16:51:56 -115.962425 0.000110 BFGS: 59 16:51:56 -115.962425 0.000044 BFGS: 60 16:51:56 -115.962425 0.000021 BFGS: 61 16:51:56 -115.962425 0.000005 BFGS: 62 16:51:56 -115.962425 0.000001 BFGS: 63 16:51:57 -115.962425 0.000000 BFGS: 64 16:51:57 -115.962425 0.000000 BFGS: 65 16:51:57 -115.962425 0.000000 Minimization converged after 65 steps. Maximum force component: 6.410324221092779e-09 eV/Angstrom Maximum stress component: 9.966359154144894e-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 = [[4.01403495e-01 4.01403495e-01 0.00000000e+00] [5.98596505e-01 5.98596505e-01 2.16283065e-33] [9.85965052e-02 9.01403495e-01 5.00000000e-01] [9.01403495e-01 9.85965052e-02 5.00000000e-01] [4.70910315e-01 1.33052927e-01 0.00000000e+00] [5.29089685e-01 8.66947073e-01 3.99291813e-33] [3.66947073e-01 9.70910315e-01 5.00000000e-01] [6.33052927e-01 2.90896853e-02 5.00000000e-01] [2.90896853e-02 6.33052927e-01 5.00000000e-01] [9.70910315e-01 3.66947073e-01 5.00000000e-01] [1.33052927e-01 4.70910315e-01 0.00000000e+00] [8.66947073e-01 5.29089685e-01 9.98229532e-34] [7.51427180e-01 5.20710492e-02 5.32389084e-33] [2.48572820e-01 9.47928951e-01 0.00000000e+00] [4.47928951e-01 2.51427180e-01 5.00000000e-01] [5.52071049e-01 7.48572820e-01 5.00000000e-01] [7.48572820e-01 5.52071049e-01 5.00000000e-01] [2.51427180e-01 4.47928951e-01 5.00000000e-01] [5.20710492e-02 7.51427180e-01 1.66371589e-33] [9.47928951e-01 2.48572820e-01 0.00000000e+00] [1.91969903e-01 1.91969903e-01 2.57215473e-01] [8.08030097e-01 8.08030097e-01 2.57215473e-01] [3.08030097e-01 6.91969903e-01 7.57215473e-01] [6.91969903e-01 3.08030097e-01 7.57215473e-01] [3.08030097e-01 6.91969903e-01 2.42784527e-01] [6.91969903e-01 3.08030097e-01 2.42784527e-01] [1.91969903e-01 1.91969903e-01 7.42784527e-01] [8.08030097e-01 8.08030097e-01 7.42784527e-01]] cellpar = Cell([[8.698850666468768, -1.1205783410135192e-36, -5.14251059724071e-32], [-2.5378177323915422e-36, 8.69885066646876, 9.072569838956183e-18], [7.104672888304153e-32, 4.690381895852944e-18, 4.630429894052863]]) forces = [[ 1.37635714e-10 1.37635714e-10 1.43555941e-28] [-1.37635714e-10 -1.37635714e-10 -1.43530971e-28] [-1.37635714e-10 1.37635714e-10 1.43534538e-28] [ 1.37635714e-10 -1.37635714e-10 -1.43567534e-28] [-7.05514060e-10 -1.63008853e-09 -1.70010597e-27] [ 7.05514060e-10 1.63008853e-09 1.70012023e-27] [ 1.63008853e-09 -7.05514060e-10 -7.35792182e-28] [-1.63008853e-09 7.05514060e-10 7.35793966e-28] [ 7.05514060e-10 -1.63008853e-09 -1.70012023e-27] [-7.05514060e-10 1.63008853e-09 1.70011310e-27] [-1.63008853e-09 -7.05514060e-10 -7.35795749e-28] [ 1.63008853e-09 7.05514060e-10 7.35797533e-28] [-3.14823109e-09 4.45668084e-09 4.64815546e-27] [ 3.14823109e-09 -4.45668084e-09 -4.64813406e-27] [-4.45668084e-09 -3.14823109e-09 -3.28349222e-27] [ 4.45668084e-09 3.14823109e-09 3.28349935e-27] [ 3.14823109e-09 4.45668084e-09 4.64814476e-27] [-3.14823109e-09 -4.45668084e-09 -4.64814833e-27] [ 4.45668084e-09 -3.14823109e-09 -3.28348509e-27] [-4.45668084e-09 3.14823109e-09 3.28351362e-27] [ 3.75569995e-09 3.75569995e-09 -6.41032422e-09] [-3.75569995e-09 -3.75569995e-09 -6.41032422e-09] [-3.75569995e-09 3.75569995e-09 -6.41032422e-09] [ 3.75569995e-09 -3.75569995e-09 -6.41032422e-09] [-3.75569995e-09 3.75569995e-09 6.41032422e-09] [ 3.75569995e-09 -3.75569995e-09 6.41032422e-09] [ 3.75569995e-09 3.75569995e-09 6.41032422e-09] [-3.75569995e-09 -3.75569995e-09 6.41032422e-09]] stress = [-1.25780819e-11 -1.25780819e-11 -9.96635915e-11 9.52862746e-27 -2.40298458e-43 3.18500137e-59] energy per atom = -4.14151516580501 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26