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 10:54:24 -112.683851 1.526976 BFGS: 1 10:54:24 -112.829063 1.517806 BFGS: 2 10:54:25 -113.127259 1.487017 BFGS: 3 10:54:25 -113.392277 1.444423 BFGS: 4 10:54:25 -113.631785 1.392844 BFGS: 5 10:54:26 -113.850660 1.335387 BFGS: 6 10:54:26 -114.052059 1.272712 BFGS: 7 10:54:26 -114.232468 1.207655 BFGS: 8 10:54:27 -114.390297 1.141587 BFGS: 9 10:54:27 -114.534238 1.077810 BFGS: 10 10:54:27 -114.671423 1.016369 BFGS: 11 10:54:28 -114.803557 0.956224 BFGS: 12 10:54:28 -114.930336 0.896750 BFGS: 13 10:54:28 -115.051179 0.837469 BFGS: 14 10:54:29 -115.165595 0.778079 BFGS: 15 10:54:29 -115.273173 0.718269 BFGS: 16 10:54:30 -115.373542 0.657830 BFGS: 17 10:54:30 -115.466342 0.596590 BFGS: 18 10:54:30 -115.551229 0.534954 BFGS: 19 10:54:31 -115.627830 0.473149 BFGS: 20 10:54:31 -115.695705 0.410784 BFGS: 21 10:54:31 -115.754494 0.358336 BFGS: 22 10:54:32 -115.803986 0.320477 BFGS: 23 10:54:32 -115.844144 0.280632 BFGS: 24 10:54:32 -115.875068 0.237916 BFGS: 25 10:54:33 -115.897118 0.189601 BFGS: 26 10:54:33 -115.911241 0.126763 BFGS: 27 10:54:33 -115.918433 0.123715 BFGS: 28 10:54:34 -115.931094 0.131529 BFGS: 29 10:54:34 -115.938668 0.093744 BFGS: 30 10:54:34 -115.943426 0.063597 BFGS: 31 10:54:35 -115.944439 0.055527 BFGS: 32 10:54:35 -115.946198 0.059914 BFGS: 33 10:54:35 -115.949021 0.103707 BFGS: 34 10:54:36 -115.952796 0.135245 BFGS: 35 10:54:36 -115.956251 0.107295 BFGS: 36 10:54:36 -115.958198 0.091413 BFGS: 37 10:54:37 -115.959353 0.060265 BFGS: 38 10:54:37 -115.960112 0.047606 BFGS: 39 10:54:38 -115.960512 0.036253 BFGS: 40 10:54:38 -115.960672 0.034334 BFGS: 41 10:54:39 -115.960736 0.038128 BFGS: 42 10:54:39 -115.960819 0.041855 BFGS: 43 10:54:39 -115.960994 0.045691 BFGS: 44 10:54:40 -115.961311 0.049001 BFGS: 45 10:54:40 -115.961739 0.047060 BFGS: 46 10:54:40 -115.962091 0.024344 BFGS: 47 10:54:41 -115.962273 0.018458 BFGS: 48 10:54:41 -115.962353 0.011832 BFGS: 49 10:54:41 -115.962396 0.010261 BFGS: 50 10:54:42 -115.962414 0.004517 BFGS: 51 10:54:42 -115.962419 0.002692 BFGS: 52 10:54:42 -115.962420 0.002122 BFGS: 53 10:54:43 -115.962423 0.002215 BFGS: 54 10:54:43 -115.962424 0.001571 BFGS: 55 10:54:44 -115.962425 0.000494 BFGS: 56 10:54:44 -115.962425 0.000171 BFGS: 57 10:54:44 -115.962425 0.000152 BFGS: 58 10:54:45 -115.962425 0.000110 BFGS: 59 10:54:45 -115.962425 0.000044 BFGS: 60 10:54:46 -115.962425 0.000021 BFGS: 61 10:54:46 -115.962425 0.000005 BFGS: 62 10:54:46 -115.962425 0.000001 BFGS: 63 10:54:47 -115.962425 0.000000 BFGS: 64 10:54:47 -115.962425 0.000000 BFGS: 65 10:54:47 -115.962425 0.000000 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