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: MEAM_LAMMPS_ChoiKimSeol_2017_CoCr__MO_410167849923_002 ==== 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 17:36:34 -116.356680 1.4758 BFGS: 1 17:36:34 -116.514408 1.4580 BFGS: 2 17:36:34 -116.840266 1.4304 BFGS: 3 17:36:34 -117.112912 1.3977 BFGS: 4 17:36:34 -117.343319 1.3608 BFGS: 5 17:36:34 -117.541939 1.3201 BFGS: 6 17:36:34 -117.720031 1.2752 BFGS: 7 17:36:35 -117.883811 1.2272 BFGS: 8 17:36:35 -118.035816 1.1770 BFGS: 9 17:36:35 -118.178302 1.1253 BFGS: 10 17:36:35 -118.313869 1.0723 BFGS: 11 17:36:35 -118.444775 1.0178 BFGS: 12 17:36:35 -118.572397 0.9618 BFGS: 13 17:36:35 -118.697155 0.9044 BFGS: 14 17:36:35 -118.818998 0.8455 BFGS: 15 17:36:35 -118.937640 0.7853 BFGS: 16 17:36:35 -119.052628 0.7333 BFGS: 17 17:36:35 -119.163399 0.7139 BFGS: 18 17:36:35 -119.269305 0.6862 BFGS: 19 17:36:35 -119.369640 0.6507 BFGS: 20 17:36:35 -119.463644 0.6077 BFGS: 21 17:36:35 -119.550516 0.5576 BFGS: 22 17:36:35 -119.634903 0.5239 BFGS: 23 17:36:35 -119.715504 0.4733 BFGS: 24 17:36:35 -119.784107 0.4008 BFGS: 25 17:36:35 -119.838737 0.3149 BFGS: 26 17:36:35 -119.878459 0.2442 BFGS: 27 17:36:35 -119.901830 0.2221 BFGS: 28 17:36:35 -119.907266 0.2040 BFGS: 29 17:36:35 -119.909889 0.1832 BFGS: 30 17:36:35 -119.913627 0.1354 BFGS: 31 17:36:35 -119.914970 0.1124 BFGS: 32 17:36:35 -119.915930 0.1016 BFGS: 33 17:36:35 -119.917001 0.0954 BFGS: 34 17:36:35 -119.919282 0.0886 BFGS: 35 17:36:35 -119.923080 0.0876 BFGS: 36 17:36:35 -119.928062 0.0934 BFGS: 37 17:36:35 -119.932374 0.1020 BFGS: 38 17:36:35 -119.935495 0.1064 BFGS: 39 17:36:35 -119.938379 0.1053 BFGS: 40 17:36:35 -119.941452 0.1248 BFGS: 41 17:36:35 -119.943915 0.1316 BFGS: 42 17:36:35 -119.945138 0.1262 BFGS: 43 17:36:35 -119.945661 0.1196 BFGS: 44 17:36:35 -119.946000 0.1153 BFGS: 45 17:36:35 -119.946266 0.1135 BFGS: 46 17:36:35 -119.946465 0.1129 BFGS: 47 17:36:35 -119.946633 0.1116 BFGS: 48 17:36:35 -119.946809 0.1077 BFGS: 49 17:36:35 -119.947007 0.0995 BFGS: 50 17:36:35 -119.947219 0.0877 BFGS: 51 17:36:35 -119.947451 0.0777 BFGS: 52 17:36:35 -119.947739 0.0774 BFGS: 53 17:36:35 -119.948116 0.0746 BFGS: 54 17:36:35 -119.948539 0.0687 BFGS: 55 17:36:35 -119.948880 0.0614 BFGS: 56 17:36:35 -119.949068 0.0547 BFGS: 57 17:36:35 -119.949147 0.0599 BFGS: 58 17:36:35 -119.949175 0.0610 BFGS: 59 17:36:35 -119.949187 0.0603 BFGS: 60 17:36:35 -119.949192 0.0593 BFGS: 61 17:36:35 -119.949194 0.0585 BFGS: 62 17:36:35 -119.949194 0.0580 BFGS: 63 17:36:35 -119.949195 0.0578 BFGS: 64 17:36:35 -119.949195 0.0575 BFGS: 65 17:36:35 -119.949195 0.0575 BFGS: 66 17:36:35 -119.949195 0.0574 BFGS: 67 17:36:35 -119.949195 0.0572 BFGS: 68 17:36:35 -119.949196 0.0570 BFGS: 69 17:36:36 -119.949198 0.0566 BFGS: 70 17:36:36 -119.949203 0.0559 BFGS: 71 17:36:36 -119.949217 0.0547 BFGS: 72 17:36:36 -119.949253 0.0525 BFGS: 73 17:36:36 -119.949345 0.0502 BFGS: 74 17:36:36 -119.949568 0.0522 BFGS: 75 17:36:36 -119.950057 0.0511 BFGS: 76 17:36:36 -119.950892 0.0412 BFGS: 77 17:36:36 -119.951756 0.0208 BFGS: 78 17:36:36 -119.952154 0.0075 BFGS: 79 17:36:36 -119.952218 0.0020 BFGS: 80 17:36:36 -119.952221 0.0002 BFGS: 81 17:36:36 -119.952221 0.0000 BFGS: 82 17:36:36 -119.952221 0.0000 BFGS: 83 17:36:36 -119.952221 0.0000 BFGS: 84 17:36:36 -119.952221 0.0000 BFGS: 85 17:36:36 -119.952221 0.0000 Minimization converged after 85 steps. Maximum force component: 2.4025018086071287e-09 eV/Angstrom Maximum stress component: 1.368597017820386e-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 = [[4.01507715e-01 4.01507715e-01 7.24003059e-33] [5.98492285e-01 5.98492285e-01 0.00000000e+00] [9.84922849e-02 9.01507715e-01 5.00000000e-01] [9.01507715e-01 9.84922849e-02 5.00000000e-01] [4.73827278e-01 1.33247439e-01 1.25635825e-33] [5.26172722e-01 8.66752561e-01 0.00000000e+00] [3.66752561e-01 9.73827278e-01 5.00000000e-01] [6.33247439e-01 2.61727220e-02 5.00000000e-01] [2.61727220e-02 6.33247439e-01 5.00000000e-01] [9.73827278e-01 3.66752561e-01 5.00000000e-01] [1.33247439e-01 4.73827278e-01 0.00000000e+00] [8.66752561e-01 5.26172722e-01 0.00000000e+00] [7.59383338e-01 4.76388990e-02 1.12965771e-32] [2.40616662e-01 9.52361101e-01 0.00000000e+00] [4.52361101e-01 2.59383338e-01 5.00000000e-01] [5.47638899e-01 7.40616662e-01 5.00000000e-01] [7.40616662e-01 5.47638899e-01 5.00000000e-01] [2.59383338e-01 4.52361101e-01 5.00000000e-01] [4.76388990e-02 7.59383338e-01 0.00000000e+00] [9.52361101e-01 2.40616662e-01 2.78954120e-33] [1.98763569e-01 1.98763569e-01 2.53238545e-01] [8.01236431e-01 8.01236431e-01 2.53238545e-01] [3.01236431e-01 6.98763569e-01 7.53238545e-01] [6.98763569e-01 3.01236431e-01 7.53238545e-01] [3.01236431e-01 6.98763569e-01 2.46761455e-01] [6.98763569e-01 3.01236431e-01 2.46761455e-01] [1.98763569e-01 1.98763569e-01 7.46761455e-01] [8.01236431e-01 8.01236431e-01 7.46761455e-01]] cellpar = Cell([[8.424333101763544, -5.094770870388813e-36, -4.2701359700032114e-32], [-3.4121751465003474e-36, 8.424333101763546, 3.0806495319845916e-18], [-9.647295102916849e-32, 1.6224733229395183e-18, 4.5221920870445675]]) forces = [[ 2.32511011e-09 2.32511011e-09 8.50257140e-28] [-2.32511011e-09 -2.32511011e-09 -8.50285010e-28] [-2.32511011e-09 2.32511011e-09 8.50285010e-28] [ 2.32511011e-09 -2.32511011e-09 -8.50257140e-28] [ 1.44059906e-09 -1.31950636e-09 -4.82523258e-28] [-1.44059906e-09 1.31950636e-09 4.82495388e-28] [ 1.31950636e-09 1.44059906e-09 5.26805004e-28] [-1.31950636e-09 -1.44059906e-09 -5.26749263e-28] [-1.44059906e-09 -1.31950636e-09 -4.82467518e-28] [ 1.44059906e-09 1.31950636e-09 4.82523258e-28] [-1.31950636e-09 1.44059906e-09 5.26749263e-28] [ 1.31950636e-09 -1.44059906e-09 -5.26805004e-28] [-1.26142326e-09 2.14155913e-09 7.83135361e-28] [ 1.26142326e-09 -2.14155913e-09 -7.83246842e-28] [-2.14155913e-09 -1.26142326e-09 -4.61394639e-28] [ 2.14155913e-09 1.26142326e-09 4.61338898e-28] [ 1.26142326e-09 2.14155913e-09 7.83246842e-28] [-1.26142326e-09 -2.14155913e-09 -7.83135361e-28] [ 2.14155913e-09 -1.26142326e-09 -4.61338898e-28] [-2.14155913e-09 1.26142326e-09 4.61394639e-28] [ 8.82052111e-10 8.82052111e-10 2.40250181e-09] [-8.82052111e-10 -8.82052111e-10 2.40250181e-09] [-8.82052111e-10 8.82052111e-10 2.40250181e-09] [ 8.82052111e-10 -8.82052111e-10 2.40250181e-09] [-8.82052111e-10 8.82052111e-10 -2.40250181e-09] [ 8.82052111e-10 -8.82052111e-10 -2.40250181e-09] [ 8.82052111e-10 8.82052111e-10 -2.40250181e-09] [-8.82052111e-10 -8.82052111e-10 -2.40250181e-09]] stress = [ 1.36859702e-10 1.36859702e-10 7.25331421e-11 -2.22622708e-27 8.08864816e-35 1.44617518e-50] energy per atom = -4.284007880518402 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0