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_CoMn__MO_808662295149_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 17:36:33 -116.363020 1.4794 BFGS: 1 17:36:34 -116.521562 1.4606 BFGS: 2 17:36:34 -116.849245 1.4284 BFGS: 3 17:36:34 -117.125534 1.3952 BFGS: 4 17:36:34 -117.359832 1.3574 BFGS: 5 17:36:34 -117.561782 1.3161 BFGS: 6 17:36:34 -117.740026 1.2717 BFGS: 7 17:36:34 -117.901521 1.2248 BFGS: 8 17:36:34 -118.051494 1.1756 BFGS: 9 17:36:34 -118.193611 1.1245 BFGS: 10 17:36:34 -118.330272 1.0717 BFGS: 11 17:36:34 -118.462926 1.0172 BFGS: 12 17:36:34 -118.622557 1.5497 BFGS: 13 17:36:34 -118.864783 1.6531 BFGS: 14 17:36:34 -119.088387 1.0987 BFGS: 15 17:36:34 -119.252145 0.7956 BFGS: 16 17:36:34 -119.384720 0.6893 BFGS: 17 17:36:34 -119.499359 0.6233 BFGS: 18 17:36:34 -119.601675 0.5566 BFGS: 19 17:36:34 -119.694515 0.4890 BFGS: 20 17:36:34 -119.779236 0.4519 BFGS: 21 17:36:34 -119.855888 0.4155 BFGS: 22 17:36:34 -119.923804 0.3786 BFGS: 23 17:36:34 -119.982219 0.3437 BFGS: 24 17:36:34 -120.030325 0.3145 BFGS: 25 17:36:34 -120.067237 0.2959 BFGS: 26 17:36:34 -120.091968 0.2928 BFGS: 27 17:36:34 -120.103242 0.3056 BFGS: 28 17:36:34 -120.106461 0.3000 BFGS: 29 17:36:34 -120.115149 0.2566 BFGS: 30 17:36:34 -120.117368 0.2315 BFGS: 31 17:36:34 -120.120772 0.1913 BFGS: 32 17:36:34 -120.125295 0.1490 BFGS: 33 17:36:34 -120.131799 0.1178 BFGS: 34 17:36:34 -120.137043 0.1130 BFGS: 35 17:36:34 -120.140531 0.0959 BFGS: 36 17:36:34 -120.143168 0.0976 BFGS: 37 17:36:34 -120.146106 0.0993 BFGS: 38 17:36:34 -120.148679 0.0820 BFGS: 39 17:36:34 -120.150390 0.0660 BFGS: 40 17:36:34 -120.151860 0.0585 BFGS: 41 17:36:34 -120.154030 0.0521 BFGS: 42 17:36:34 -120.156943 0.0492 BFGS: 43 17:36:34 -120.159409 0.0517 BFGS: 44 17:36:34 -120.160513 0.0404 BFGS: 45 17:36:34 -120.160896 0.0296 BFGS: 46 17:36:34 -120.161178 0.0308 BFGS: 47 17:36:34 -120.161464 0.0284 BFGS: 48 17:36:34 -120.161636 0.0218 BFGS: 49 17:36:34 -120.161710 0.0166 BFGS: 50 17:36:34 -120.161752 0.0140 BFGS: 51 17:36:34 -120.161788 0.0132 BFGS: 52 17:36:34 -120.161817 0.0138 BFGS: 53 17:36:34 -120.161848 0.0149 BFGS: 54 17:36:34 -120.161898 0.0156 BFGS: 55 17:36:34 -120.161986 0.0146 BFGS: 56 17:36:34 -120.162097 0.0112 BFGS: 57 17:36:34 -120.162171 0.0054 BFGS: 58 17:36:34 -120.162189 0.0010 BFGS: 59 17:36:34 -120.162190 0.0002 BFGS: 60 17:36:34 -120.162190 0.0000 BFGS: 61 17:36:34 -120.162190 0.0000 BFGS: 62 17:36:34 -120.162190 0.0000 BFGS: 63 17:36:34 -120.162190 0.0000 BFGS: 64 17:36:34 -120.162190 0.0000 BFGS: 65 17:36:34 -120.162190 0.0000 BFGS: 66 17:36:34 -120.162190 0.0000 BFGS: 67 17:36:34 -120.162190 0.0000 Minimization converged after 67 steps. Maximum force component: 2.7683308362683183e-09 eV/Angstrom Maximum stress component: 9.021770112337493e-11 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 = [[4.00708830e-01 4.00708830e-01 0.00000000e+00] [5.99291170e-01 5.99291170e-01 4.77073885e-33] [9.92911704e-02 9.00708830e-01 5.00000000e-01] [9.00708830e-01 9.92911704e-02 5.00000000e-01] [4.72031145e-01 1.33131783e-01 4.77073885e-33] [5.27968855e-01 8.66868217e-01 0.00000000e+00] [3.66868217e-01 9.72031145e-01 5.00000000e-01] [6.33131783e-01 2.79688553e-02 5.00000000e-01] [2.79688553e-02 6.33131783e-01 5.00000000e-01] [9.72031145e-01 3.66868217e-01 5.00000000e-01] [1.33131783e-01 4.72031145e-01 0.00000000e+00] [8.66868217e-01 5.27968855e-01 2.04460236e-33] [7.56487426e-01 5.11634968e-02 9.28590240e-33] [2.43512574e-01 9.48836503e-01 0.00000000e+00] [4.48836503e-01 2.56487426e-01 5.00000000e-01] [5.51163497e-01 7.43512574e-01 5.00000000e-01] [7.43512574e-01 5.51163497e-01 5.00000000e-01] [2.56487426e-01 4.48836503e-01 5.00000000e-01] [5.11634968e-02 7.56487426e-01 0.00000000e+00] [9.48836503e-01 2.43512574e-01 4.42997179e-33] [1.95174028e-01 1.95174028e-01 2.52639790e-01] [8.04825972e-01 8.04825972e-01 2.52639790e-01] [3.04825972e-01 6.95174028e-01 7.52639790e-01] [6.95174028e-01 3.04825972e-01 7.52639790e-01] [3.04825972e-01 6.95174028e-01 2.47360210e-01] [6.95174028e-01 3.04825972e-01 2.47360210e-01] [1.95174028e-01 1.95174028e-01 7.47360210e-01] [8.04825972e-01 8.04825972e-01 7.47360210e-01]] cellpar = Cell([[8.428376127291466, 1.6301470909147434e-37, 1.8513104867238058e-31], [9.721090583410118e-36, 8.428376127291466, -2.658368926345461e-17], [-7.278297120069438e-32, -1.417459349878585e-17, 4.521399319458456]]) forces = [[-8.95919694e-10 -8.95919694e-10 2.82577960e-27] [ 8.95919694e-10 8.95919694e-10 -2.82579353e-27] [ 8.95919694e-10 -8.95919694e-10 2.82580050e-27] [-8.95919694e-10 8.95919694e-10 -2.82578308e-27] [-2.71928195e-10 2.76833084e-09 -8.73152175e-27] [ 2.71928195e-10 -2.76833084e-09 8.73150956e-27] [-2.76833084e-09 -2.71928195e-10 8.57667968e-28] [ 2.76833084e-09 2.71928195e-10 -8.57680595e-28] [ 2.71928195e-10 2.76833084e-09 -8.73150956e-27] [-2.71928195e-10 -2.76833084e-09 8.73152349e-27] [ 2.76833084e-09 -2.71928195e-10 8.57682336e-28] [-2.76833084e-09 2.71928195e-10 -8.57666662e-28] [ 3.79318421e-10 5.02751571e-10 -1.58571370e-27] [-3.79318421e-10 -5.02751571e-10 1.58574157e-27] [-5.02751571e-10 3.79318421e-10 -1.19642476e-27] [ 5.02751571e-10 -3.79318421e-10 1.19635510e-27] [-3.79318421e-10 5.02751571e-10 -1.58574157e-27] [ 3.79318421e-10 -5.02751571e-10 1.58571370e-27] [ 5.02751571e-10 3.79318421e-10 -1.19638296e-27] [-5.02751571e-10 -3.79318421e-10 1.19642476e-27] [ 9.42079281e-11 9.42079281e-11 1.40756193e-10] [-9.42079281e-11 -9.42079281e-11 1.40756193e-10] [-9.42079281e-11 9.42079281e-11 1.40756193e-10] [ 9.42079281e-11 -9.42079281e-11 1.40756193e-10] [-9.42079281e-11 9.42079281e-11 -1.40756193e-10] [ 9.42079281e-11 -9.42079281e-11 -1.40756193e-10] [ 9.42079281e-11 9.42079281e-11 -1.40756193e-10] [-9.42079281e-11 -9.42079281e-11 -1.40756193e-10]] stress = [-3.78683820e-11 -3.78683820e-11 9.02177011e-11 -2.45279932e-26 -1.61723709e-34 2.88957609e-50] energy per atom = -4.291506798322615 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0