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 17:50:05 -116.356680 1.475830 BFGS: 1 17:50:06 -116.514408 1.457987 BFGS: 2 17:50:06 -116.840266 1.430359 BFGS: 3 17:50:07 -117.112912 1.397700 BFGS: 4 17:50:07 -117.343319 1.360788 BFGS: 5 17:50:08 -117.541939 1.320059 BFGS: 6 17:50:08 -117.720031 1.275223 BFGS: 7 17:50:09 -117.883811 1.227169 BFGS: 8 17:50:09 -118.035816 1.177005 BFGS: 9 17:50:09 -118.178302 1.125346 BFGS: 10 17:50:09 -118.313869 1.072307 BFGS: 11 17:50:10 -118.444775 1.017818 BFGS: 12 17:50:10 -118.572397 0.961832 BFGS: 13 17:50:10 -118.697155 0.904389 BFGS: 14 17:50:11 -118.818998 0.845532 BFGS: 15 17:50:11 -118.937640 0.785296 BFGS: 16 17:50:12 -119.052628 0.733300 BFGS: 17 17:50:13 -119.163399 0.713919 BFGS: 18 17:50:13 -119.269305 0.686221 BFGS: 19 17:50:14 -119.369640 0.650700 BFGS: 20 17:50:14 -119.463644 0.607747 BFGS: 21 17:50:14 -119.550516 0.557628 BFGS: 22 17:50:14 -119.634903 0.523938 BFGS: 23 17:50:14 -119.715504 0.473296 BFGS: 24 17:50:14 -119.784107 0.400848 BFGS: 25 17:50:15 -119.838737 0.314873 BFGS: 26 17:50:15 -119.878459 0.244215 BFGS: 27 17:50:16 -119.901830 0.222084 BFGS: 28 17:50:17 -119.907266 0.204009 BFGS: 29 17:50:17 -119.909889 0.183249 BFGS: 30 17:50:18 -119.913627 0.135411 BFGS: 31 17:50:19 -119.914970 0.112366 BFGS: 32 17:50:19 -119.915930 0.101561 BFGS: 33 17:50:20 -119.917001 0.095448 BFGS: 34 17:50:20 -119.919282 0.088629 BFGS: 35 17:50:21 -119.923080 0.087620 BFGS: 36 17:50:22 -119.928062 0.093411 BFGS: 37 17:50:22 -119.932374 0.102026 BFGS: 38 17:50:22 -119.935495 0.106423 BFGS: 39 17:50:23 -119.938379 0.105300 BFGS: 40 17:50:23 -119.941452 0.124849 BFGS: 41 17:50:23 -119.943915 0.131630 BFGS: 42 17:50:23 -119.945138 0.126212 BFGS: 43 17:50:24 -119.945661 0.119614 BFGS: 44 17:50:24 -119.946000 0.115339 BFGS: 45 17:50:24 -119.946266 0.113451 BFGS: 46 17:50:25 -119.946465 0.112923 BFGS: 47 17:50:25 -119.946633 0.111643 BFGS: 48 17:50:25 -119.946809 0.107660 BFGS: 49 17:50:26 -119.947007 0.099487 BFGS: 50 17:50:26 -119.947219 0.087681 BFGS: 51 17:50:26 -119.947451 0.077736 BFGS: 52 17:50:26 -119.947739 0.077376 BFGS: 53 17:50:26 -119.948116 0.074559 BFGS: 54 17:50:26 -119.948539 0.068655 BFGS: 55 17:50:26 -119.948880 0.061369 BFGS: 56 17:50:26 -119.949068 0.054681 BFGS: 57 17:50:26 -119.949147 0.059871 BFGS: 58 17:50:26 -119.949175 0.061034 BFGS: 59 17:50:26 -119.949187 0.060292 BFGS: 60 17:50:26 -119.949192 0.059267 BFGS: 61 17:50:26 -119.949194 0.058519 BFGS: 62 17:50:26 -119.949194 0.058014 BFGS: 63 17:50:26 -119.949195 0.057757 BFGS: 64 17:50:26 -119.949195 0.057536 BFGS: 65 17:50:26 -119.949195 0.057514 BFGS: 66 17:50:26 -119.949195 0.057366 BFGS: 67 17:50:26 -119.949195 0.057244 BFGS: 68 17:50:26 -119.949196 0.056979 BFGS: 69 17:50:26 -119.949198 0.056583 BFGS: 70 17:50:26 -119.949203 0.055882 BFGS: 71 17:50:26 -119.949217 0.054674 BFGS: 72 17:50:26 -119.949253 0.052479 BFGS: 73 17:50:26 -119.949345 0.050152 BFGS: 74 17:50:27 -119.949568 0.052231 BFGS: 75 17:50:27 -119.950057 0.051139 BFGS: 76 17:50:27 -119.950892 0.041182 BFGS: 77 17:50:27 -119.951756 0.020768 BFGS: 78 17:50:27 -119.952154 0.007541 BFGS: 79 17:50:27 -119.952218 0.002012 BFGS: 80 17:50:27 -119.952221 0.000180 BFGS: 81 17:50:27 -119.952221 0.000011 BFGS: 82 17:50:27 -119.952221 0.000001 BFGS: 83 17:50:27 -119.952221 0.000000 BFGS: 84 17:50:27 -119.952221 0.000000 BFGS: 85 17:50:27 -119.952221 0.000000 Minimization converged after 85 steps. Maximum force component: 2.402506641546731e-09 eV/Angstrom Maximum stress component: 1.3685880028444036e-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 0.00000000e+00] [5.98492285e-01 5.98492285e-01 1.95906710e-33] [9.84922849e-02 9.01507715e-01 5.00000000e-01] [9.01507715e-01 9.84922849e-02 5.00000000e-01] [4.73827278e-01 1.33247439e-01 7.75109158e-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 1.20951099e-32] [8.66752561e-01 5.26172722e-01 0.00000000e+00] [7.59383338e-01 4.76388990e-02 0.00000000e+00] [2.40616662e-01 9.52361101e-01 6.64379278e-33] [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 9.41203977e-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([[8.424333101763546, -8.53687557025933e-36, -1.835370863726252e-32], [-5.58362411206782e-36, 8.424333101763542, -5.176981220210445e-18], [8.470925501480416e-32, -2.7880305411588603e-18, 4.522192087044563]]) forces = [[ 2.32511108e-09 2.32511108e-09 -1.42884383e-27] [-2.32511108e-09 -2.32511108e-09 1.42884383e-27] [-2.32511108e-09 2.32511108e-09 -1.42884383e-27] [ 2.32511108e-09 -2.32511108e-09 1.42884383e-27] [ 1.44059309e-09 -1.31951263e-09 8.10876303e-28] [-1.44059309e-09 1.31951263e-09 -8.10987784e-28] [ 1.31951263e-09 1.44059309e-09 -8.85283533e-28] [-1.31951263e-09 -1.44059309e-09 8.85283533e-28] [-1.44059309e-09 -1.31951263e-09 8.10987784e-28] [ 1.44059309e-09 1.31951263e-09 -8.10876303e-28] [-1.31951263e-09 1.44059309e-09 -8.85339273e-28] [ 1.31951263e-09 -1.44059309e-09 8.85283533e-28] [-1.26142156e-09 2.14155889e-09 -1.31604603e-27] [ 1.26142156e-09 -2.14155889e-09 1.31593455e-27] [-2.14155889e-09 -1.26142156e-09 7.75289247e-28] [ 2.14155889e-09 1.26142156e-09 -7.75177766e-28] [ 1.26142156e-09 2.14155889e-09 -1.31604603e-27] [-1.26142156e-09 -2.14155889e-09 1.31604603e-27] [ 2.14155889e-09 -1.26142156e-09 7.75177766e-28] [-2.14155889e-09 1.26142156e-09 -7.75233506e-28] [ 8.82051690e-10 8.82051690e-10 2.40250664e-09] [-8.82051690e-10 -8.82051690e-10 2.40250664e-09] [-8.82051690e-10 8.82051690e-10 2.40250664e-09] [ 8.82051690e-10 -8.82051690e-10 2.40250664e-09] [-8.82051690e-10 8.82051690e-10 -2.40250664e-09] [ 8.82051690e-10 -8.82051690e-10 -2.40250664e-09] [ 8.82051690e-10 8.82051690e-10 -2.40250664e-09] [-8.82051690e-10 -8.82051690e-10 -2.40250664e-09]] stress = [ 1.36858800e-10 1.36858800e-10 7.25311487e-11 -2.22648324e-27 1.41551336e-34 2.53080645e-50] energy per atom = -4.284007880518406 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0