element(s): ['Co'] 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: ['8.8267', '0.53601006', '0.39891892', '0.46202824', '0.13579192', '0.73936315', '0.062161054', '0.17883161', '0.25183335'] model name: EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Co', 'Co', 'Co'] representative atom coordinates = [[0.39891892 0.39891892 0. ] [0.46202824 0.13579192 0. ] [0.73936315 0.06216105 0. ] [0.17883161 0.17883161 0.25183335]] spacegroup = 136 cell = [[8.8267, 0, 0], [0, 8.8267, 0], [0, 0, 4.7312]] ========================================= Step Time Energy fmax BFGS: 0 16:48:04 -115.517953 1.279370 BFGS: 1 16:48:04 -115.639256 1.266537 BFGS: 2 16:48:04 -115.885567 1.216744 BFGS: 3 16:48:04 -116.059786 1.154311 BFGS: 4 16:48:04 -116.194843 1.085885 BFGS: 5 16:48:04 -116.312450 1.015887 BFGS: 6 16:48:04 -116.424563 0.946614 BFGS: 7 16:48:04 -116.536354 0.878851 BFGS: 8 16:48:04 -116.649361 0.812785 BFGS: 9 16:48:04 -116.763368 0.748199 BFGS: 10 16:48:04 -116.877316 0.717405 BFGS: 11 16:48:04 -116.989681 0.698315 BFGS: 12 16:48:04 -117.098703 0.665573 BFGS: 13 16:48:04 -117.202513 0.621016 BFGS: 14 16:48:04 -117.299264 0.566147 BFGS: 15 16:48:04 -117.387209 0.504673 BFGS: 16 16:48:04 -117.464747 0.437497 BFGS: 17 16:48:04 -117.530416 0.360722 BFGS: 18 16:48:04 -117.582890 0.274660 BFGS: 19 16:48:04 -117.620970 0.183545 BFGS: 20 16:48:04 -117.643607 0.099963 BFGS: 21 16:48:04 -117.650648 0.156731 BFGS: 22 16:48:04 -117.653394 0.163830 BFGS: 23 16:48:04 -117.668897 0.164939 BFGS: 24 16:48:05 -117.681443 0.215844 BFGS: 25 16:48:05 -117.697795 0.266279 BFGS: 26 16:48:05 -117.715477 0.274106 BFGS: 27 16:48:05 -117.737566 0.248599 BFGS: 28 16:48:05 -117.764366 0.190743 BFGS: 29 16:48:05 -117.781509 0.129329 BFGS: 30 16:48:05 -117.788434 0.082339 BFGS: 31 16:48:05 -117.790804 0.050757 BFGS: 32 16:48:05 -117.792051 0.045541 BFGS: 33 16:48:05 -117.792808 0.047935 BFGS: 34 16:48:05 -117.793255 0.056348 BFGS: 35 16:48:05 -117.793630 0.061696 BFGS: 36 16:48:05 -117.794007 0.061149 BFGS: 37 16:48:05 -117.794329 0.053353 BFGS: 38 16:48:05 -117.794575 0.042283 BFGS: 39 16:48:05 -117.794839 0.030075 BFGS: 40 16:48:05 -117.795265 0.030125 BFGS: 41 16:48:05 -117.795903 0.026611 BFGS: 42 16:48:05 -117.796504 0.021208 BFGS: 43 16:48:05 -117.796758 0.011469 BFGS: 44 16:48:05 -117.796795 0.003983 BFGS: 45 16:48:05 -117.796798 0.001507 BFGS: 46 16:48:05 -117.796798 0.000561 BFGS: 47 16:48:05 -117.796798 0.000305 BFGS: 48 16:48:05 -117.796798 0.000147 BFGS: 49 16:48:05 -117.796798 0.000065 BFGS: 50 16:48:05 -117.796798 0.000019 BFGS: 51 16:48:05 -117.796798 0.000004 BFGS: 52 16:48:05 -117.796798 0.000001 BFGS: 53 16:48:05 -117.796798 0.000000 BFGS: 54 16:48:05 -117.796798 0.000000 BFGS: 55 16:48:05 -117.796798 0.000000 Minimization converged after 55 steps. Maximum force component: 5.596838458267022e-09 eV/Angstrom Maximum stress component: 2.9575097331083845e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co'] basis = [[4.02842608e-01 4.02842608e-01 0.00000000e+00] [5.97157392e-01 5.97157392e-01 5.00753823e-33] [9.71573917e-02 9.02842608e-01 5.00000000e-01] [9.02842608e-01 9.71573917e-02 5.00000000e-01] [4.80292790e-01 1.35885024e-01 3.25489985e-33] [5.19707210e-01 8.64114976e-01 0.00000000e+00] [3.64114976e-01 9.80292790e-01 5.00000000e-01] [6.35885024e-01 1.97072105e-02 5.00000000e-01] [1.97072105e-02 6.35885024e-01 5.00000000e-01] [9.80292790e-01 3.64114976e-01 5.00000000e-01] [1.35885024e-01 4.80292790e-01 0.00000000e+00] [8.64114976e-01 5.19707210e-01 0.00000000e+00] [7.59817751e-01 4.06089981e-02 8.34589705e-35] [2.40182249e-01 9.59391002e-01 0.00000000e+00] [4.59391002e-01 2.59817751e-01 5.00000000e-01] [5.40608998e-01 7.40182249e-01 5.00000000e-01] [7.40182249e-01 5.40608998e-01 5.00000000e-01] [2.59817751e-01 4.59391002e-01 5.00000000e-01] [4.06089981e-02 7.59817751e-01 6.34288176e-33] [9.59391002e-01 2.40182249e-01 0.00000000e+00] [2.05950374e-01 2.05950374e-01 2.51366282e-01] [7.94049626e-01 7.94049626e-01 2.51366282e-01] [2.94049626e-01 7.05950374e-01 7.51366282e-01] [7.05950374e-01 2.94049626e-01 7.51366282e-01] [2.94049626e-01 7.05950374e-01 2.48633718e-01] [7.05950374e-01 2.94049626e-01 2.48633718e-01] [2.05950374e-01 2.05950374e-01 7.48633718e-01] [7.94049626e-01 7.94049626e-01 7.48633718e-01]] cellpar = Cell([[8.505477180527683, 1.4011926650855264e-36, 8.085932941966173e-32], [1.048729659052516e-35, 8.505477180527686, 1.2849038199171623e-17], [2.907918619145106e-32, 6.824911963434093e-18, 4.615273667157798]]) forces = [[ 1.46620331e-10 1.46620331e-10 2.21496125e-28] [-1.46620331e-10 -1.46620331e-10 -2.21496125e-28] [-1.46620331e-10 1.46620331e-10 2.21496125e-28] [ 1.46620331e-10 -1.46620331e-10 -2.21496125e-28] [ 1.58775102e-09 1.79090341e-10 2.70547858e-28] [-1.58775102e-09 -1.79090341e-10 -2.70547858e-28] [-1.79090341e-10 1.58775102e-09 2.39858072e-27] [ 1.79090341e-10 -1.58775102e-09 -2.39858072e-27] [-1.58775102e-09 1.79090341e-10 2.70547858e-28] [ 1.58775102e-09 -1.79090341e-10 -2.70547858e-28] [ 1.79090341e-10 1.58775102e-09 2.39858072e-27] [-1.79090341e-10 -1.58775102e-09 -2.39858072e-27] [ 5.59683846e-09 1.83729198e-09 2.77555678e-27] [-5.59683846e-09 -1.83729198e-09 -2.77544300e-27] [-1.83729198e-09 5.59683846e-09 8.45507824e-27] [ 1.83729198e-09 -5.59683846e-09 -8.45504979e-27] [-5.59683846e-09 1.83729198e-09 2.77544300e-27] [ 5.59683846e-09 -1.83729198e-09 -2.77555678e-27] [ 1.83729198e-09 5.59683846e-09 8.45502135e-27] [-1.83729198e-09 -5.59683846e-09 -8.45507824e-27] [-1.05571069e-09 -1.05571069e-09 1.78247084e-09] [ 1.05571069e-09 1.05571069e-09 1.78247084e-09] [ 1.05571069e-09 -1.05571069e-09 1.78247084e-09] [-1.05571069e-09 1.05571069e-09 1.78247084e-09] [ 1.05571069e-09 -1.05571069e-09 -1.78247084e-09] [-1.05571069e-09 1.05571069e-09 -1.78247084e-09] [-1.05571069e-09 -1.05571069e-09 -1.78247084e-09] [ 1.05571069e-09 1.05571069e-09 -1.78247084e-09]] stress = [-6.39254776e-12 -6.39254776e-12 2.95750973e-10 -3.96295808e-26 1.56998074e-34 -2.04020624e-50] energy per atom = -4.20702850780181 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0