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 17:39:19 -112.683851 1.5270 BFGS: 1 17:39:19 -112.829063 1.5178 BFGS: 2 17:39:19 -113.127259 1.4870 BFGS: 3 17:39:19 -113.392277 1.4444 BFGS: 4 17:39:19 -113.631785 1.3928 BFGS: 5 17:39:19 -113.850660 1.3354 BFGS: 6 17:39:19 -114.052059 1.2727 BFGS: 7 17:39:19 -114.232468 1.2077 BFGS: 8 17:39:19 -114.390297 1.1416 BFGS: 9 17:39:19 -114.534238 1.0778 BFGS: 10 17:39:19 -114.671423 1.0164 BFGS: 11 17:39:19 -114.803557 0.9562 BFGS: 12 17:39:19 -114.930336 0.8967 BFGS: 13 17:39:19 -115.051179 0.8375 BFGS: 14 17:39:19 -115.165595 0.7781 BFGS: 15 17:39:19 -115.273173 0.7183 BFGS: 16 17:39:19 -115.373542 0.6578 BFGS: 17 17:39:19 -115.466342 0.5966 BFGS: 18 17:39:19 -115.551229 0.5350 BFGS: 19 17:39:19 -115.627830 0.4731 BFGS: 20 17:39:19 -115.695705 0.4108 BFGS: 21 17:39:19 -115.754494 0.3583 BFGS: 22 17:39:19 -115.803986 0.3205 BFGS: 23 17:39:19 -115.844144 0.2806 BFGS: 24 17:39:19 -115.875068 0.2379 BFGS: 25 17:39:19 -115.897118 0.1896 BFGS: 26 17:39:19 -115.911241 0.1268 BFGS: 27 17:39:19 -115.918433 0.1237 BFGS: 28 17:39:19 -115.931094 0.1315 BFGS: 29 17:39:19 -115.938668 0.0937 BFGS: 30 17:39:19 -115.943426 0.0636 BFGS: 31 17:39:19 -115.944439 0.0555 BFGS: 32 17:39:19 -115.946198 0.0599 BFGS: 33 17:39:19 -115.949021 0.1037 BFGS: 34 17:39:19 -115.952796 0.1352 BFGS: 35 17:39:19 -115.956251 0.1073 BFGS: 36 17:39:19 -115.958198 0.0914 BFGS: 37 17:39:19 -115.959353 0.0603 BFGS: 38 17:39:19 -115.960112 0.0476 BFGS: 39 17:39:19 -115.960512 0.0363 BFGS: 40 17:39:19 -115.960672 0.0343 BFGS: 41 17:39:19 -115.960736 0.0381 BFGS: 42 17:39:19 -115.960819 0.0419 BFGS: 43 17:39:19 -115.960994 0.0457 BFGS: 44 17:39:19 -115.961311 0.0490 BFGS: 45 17:39:19 -115.961739 0.0471 BFGS: 46 17:39:19 -115.962091 0.0243 BFGS: 47 17:39:19 -115.962273 0.0185 BFGS: 48 17:39:19 -115.962353 0.0118 BFGS: 49 17:39:19 -115.962396 0.0103 BFGS: 50 17:39:19 -115.962414 0.0045 BFGS: 51 17:39:19 -115.962419 0.0027 BFGS: 52 17:39:19 -115.962420 0.0021 BFGS: 53 17:39:19 -115.962423 0.0022 BFGS: 54 17:39:19 -115.962424 0.0016 BFGS: 55 17:39:19 -115.962425 0.0005 BFGS: 56 17:39:19 -115.962425 0.0002 BFGS: 57 17:39:19 -115.962425 0.0002 BFGS: 58 17:39:19 -115.962425 0.0001 BFGS: 59 17:39:19 -115.962425 0.0000 BFGS: 60 17:39:19 -115.962425 0.0000 BFGS: 61 17:39:19 -115.962425 0.0000 BFGS: 62 17:39:19 -115.962425 0.0000 BFGS: 63 17:39:19 -115.962425 0.0000 BFGS: 64 17:39:19 -115.962425 0.0000 BFGS: 65 17:39:19 -115.962425 0.0000 Minimization converged after 65 steps. Maximum force component: 6.4103479000682234e-09 eV/Angstrom Maximum stress component: 9.966585066231939e-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 1.33097271e-33] [5.98596505e-01 5.98596505e-01 6.65486355e-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 1.46406998e-32] [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 7.32034990e-33] [8.66947073e-01 5.29089685e-01 5.98937719e-33] [7.51427180e-01 5.20710492e-02 7.90265046e-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 3.99291813e-33] [9.47928951e-01 2.48572820e-01 1.09805249e-32] [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([[8.69885066646876, -1.216879423176412e-35, 1.5444463500407508e-31], [-1.545715402926889e-36, 8.698850666468761, 4.410609878725174e-17], [-2.210229067811304e-32, 2.3038368068614708e-17, 4.63042989405286]]) forces = [[ 1.37628173e-10 1.37628173e-10 6.97799725e-28] [-1.37628173e-10 -1.37628173e-10 -6.97821128e-28] [-1.37628173e-10 1.37628173e-10 6.97821128e-28] [ 1.37628173e-10 -1.37628173e-10 -6.97792591e-28] [-7.05516414e-10 -1.63008341e-09 -8.26507116e-27] [ 7.05516414e-10 1.63008341e-09 8.26507116e-27] [ 1.63008341e-09 -7.05516414e-10 -3.57717699e-27] [-1.63008341e-09 7.05516414e-10 3.57717699e-27] [ 7.05516414e-10 -1.63008341e-09 -8.26507116e-27] [-7.05516414e-10 1.63008341e-09 8.26507116e-27] [-1.63008341e-09 -7.05516414e-10 -3.57717699e-27] [ 1.63008341e-09 7.05516414e-10 3.57717699e-27] [-3.14823099e-09 4.45669813e-09 2.25970156e-26] [ 3.14823099e-09 -4.45669813e-09 -2.25969550e-26] [-4.45669813e-09 -3.14823099e-09 -1.59625901e-26] [ 4.45669813e-09 3.14823099e-09 1.59625901e-26] [ 3.14823099e-09 4.45669813e-09 2.25969586e-26] [-3.14823099e-09 -4.45669813e-09 -2.25970156e-26] [ 4.45669813e-09 -3.14823099e-09 -1.59625758e-26] [-4.45669813e-09 3.14823099e-09 1.59625901e-26] [ 3.75570967e-09 3.75570967e-09 -6.41034790e-09] [-3.75570967e-09 -3.75570967e-09 -6.41034790e-09] [-3.75570967e-09 3.75570967e-09 -6.41034790e-09] [ 3.75570967e-09 -3.75570967e-09 -6.41034790e-09] [-3.75570967e-09 3.75570967e-09 6.41034790e-09] [ 3.75570967e-09 -3.75570967e-09 6.41034790e-09] [ 3.75570967e-09 3.75570967e-09 6.41034790e-09] [-3.75570967e-09 -3.75570967e-09 6.41034790e-09]] stress = [-1.25792425e-11 -1.25792425e-11 -9.96658507e-11 -7.79876824e-27 7.47531931e-44 3.88164705e-60] energy per atom = -4.141515165805014 =============================================== 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