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_001 ==== 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 12:04:18 -116.356680 1.475830 BFGS: 1 12:04:19 -116.514408 1.457987 BFGS: 2 12:04:19 -116.840266 1.430359 BFGS: 3 12:04:19 -117.112912 1.397700 BFGS: 4 12:04:19 -117.343319 1.360788 BFGS: 5 12:04:20 -117.541939 1.320059 BFGS: 6 12:04:20 -117.720031 1.275223 BFGS: 7 12:04:20 -117.883811 1.227169 BFGS: 8 12:04:20 -118.035816 1.177005 BFGS: 9 12:04:21 -118.178302 1.125346 BFGS: 10 12:04:21 -118.313869 1.072307 BFGS: 11 12:04:21 -118.444775 1.017818 BFGS: 12 12:04:21 -118.572397 0.961832 BFGS: 13 12:04:22 -118.697155 0.904389 BFGS: 14 12:04:22 -118.818998 0.845532 BFGS: 15 12:04:22 -118.937640 0.785296 BFGS: 16 12:04:23 -119.052628 0.733300 BFGS: 17 12:04:23 -119.163399 0.713919 BFGS: 18 12:04:23 -119.269305 0.686221 BFGS: 19 12:04:23 -119.369640 0.650700 BFGS: 20 12:04:24 -119.463644 0.607747 BFGS: 21 12:04:24 -119.550516 0.557628 BFGS: 22 12:04:24 -119.634903 0.523938 BFGS: 23 12:04:24 -119.715504 0.473296 BFGS: 24 12:04:25 -119.784107 0.400848 BFGS: 25 12:04:25 -119.838737 0.314873 BFGS: 26 12:04:25 -119.878459 0.244215 BFGS: 27 12:04:26 -119.901830 0.222084 BFGS: 28 12:04:26 -119.907266 0.204009 BFGS: 29 12:04:26 -119.909889 0.183249 BFGS: 30 12:04:26 -119.913627 0.135411 BFGS: 31 12:04:27 -119.914970 0.112366 BFGS: 32 12:04:27 -119.915930 0.101561 BFGS: 33 12:04:27 -119.917001 0.095448 BFGS: 34 12:04:27 -119.919282 0.088629 BFGS: 35 12:04:28 -119.923080 0.087620 BFGS: 36 12:04:28 -119.928062 0.093411 BFGS: 37 12:04:28 -119.932374 0.102026 BFGS: 38 12:04:28 -119.935495 0.106423 BFGS: 39 12:04:29 -119.938379 0.105300 BFGS: 40 12:04:29 -119.941452 0.124849 BFGS: 41 12:04:29 -119.943915 0.131630 BFGS: 42 12:04:30 -119.945138 0.126212 BFGS: 43 12:04:30 -119.945661 0.119614 BFGS: 44 12:04:30 -119.946000 0.115339 BFGS: 45 12:04:30 -119.946266 0.113451 BFGS: 46 12:04:31 -119.946465 0.112923 BFGS: 47 12:04:31 -119.946633 0.111643 BFGS: 48 12:04:31 -119.946809 0.107660 BFGS: 49 12:04:32 -119.947007 0.099487 BFGS: 50 12:04:32 -119.947219 0.087681 BFGS: 51 12:04:32 -119.947451 0.077736 BFGS: 52 12:04:33 -119.947739 0.077376 BFGS: 53 12:04:33 -119.948116 0.074559 BFGS: 54 12:04:33 -119.948539 0.068655 BFGS: 55 12:04:34 -119.948880 0.061369 BFGS: 56 12:04:34 -119.949068 0.054681 BFGS: 57 12:04:35 -119.949147 0.059871 BFGS: 58 12:04:35 -119.949175 0.061034 BFGS: 59 12:04:36 -119.949187 0.060292 BFGS: 60 12:04:36 -119.949192 0.059267 BFGS: 61 12:04:37 -119.949194 0.058519 BFGS: 62 12:04:37 -119.949194 0.058014 BFGS: 63 12:04:38 -119.949195 0.057757 BFGS: 64 12:04:38 -119.949195 0.057536 BFGS: 65 12:04:39 -119.949195 0.057514 BFGS: 66 12:04:39 -119.949195 0.057366 BFGS: 67 12:04:40 -119.949195 0.057244 BFGS: 68 12:04:40 -119.949196 0.056979 BFGS: 69 12:04:41 -119.949198 0.056583 BFGS: 70 12:04:41 -119.949203 0.055882 BFGS: 71 12:04:42 -119.949217 0.054674 BFGS: 72 12:04:42 -119.949253 0.052479 BFGS: 73 12:04:43 -119.949345 0.050152 BFGS: 74 12:04:43 -119.949568 0.052231 BFGS: 75 12:04:44 -119.950057 0.051139 BFGS: 76 12:04:44 -119.950892 0.041182 BFGS: 77 12:04:45 -119.951756 0.020768 BFGS: 78 12:04:45 -119.952154 0.007541 BFGS: 79 12:04:46 -119.952218 0.002012 BFGS: 80 12:04:46 -119.952221 0.000180 BFGS: 81 12:04:47 -119.952221 0.000011 BFGS: 82 12:04:47 -119.952221 0.000001 BFGS: 83 12:04:48 -119.952221 0.000000 BFGS: 84 12:04:49 -119.952221 0.000000 BFGS: 85 12:04:49 -119.952221 0.000000 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