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_DongKimKo_2012_CoAl__MO_099716416216_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 18:44:44 -116.363020 1.479383 BFGS: 1 18:44:44 -116.521562 1.460553 BFGS: 2 18:44:44 -116.849245 1.428423 BFGS: 3 18:44:44 -117.125534 1.395183 BFGS: 4 18:44:44 -117.359832 1.357417 BFGS: 5 18:44:44 -117.561782 1.316074 BFGS: 6 18:44:44 -117.740026 1.271707 BFGS: 7 18:44:44 -117.901521 1.224776 BFGS: 8 18:44:44 -118.051494 1.175636 BFGS: 9 18:44:44 -118.193611 1.124546 BFGS: 10 18:44:44 -118.330272 1.071698 BFGS: 11 18:44:44 -118.462926 1.017228 BFGS: 12 18:44:44 -118.622557 1.549656 BFGS: 13 18:44:44 -118.864783 1.653145 BFGS: 14 18:44:44 -119.088387 1.098739 BFGS: 15 18:44:44 -119.252145 0.795608 BFGS: 16 18:44:44 -119.384720 0.689299 BFGS: 17 18:44:44 -119.499359 0.623340 BFGS: 18 18:44:44 -119.601675 0.556593 BFGS: 19 18:44:44 -119.694515 0.489047 BFGS: 20 18:44:44 -119.779236 0.451914 BFGS: 21 18:44:44 -119.855888 0.415501 BFGS: 22 18:44:44 -119.923804 0.378586 BFGS: 23 18:44:44 -119.982219 0.343712 BFGS: 24 18:44:44 -120.030325 0.314521 BFGS: 25 18:44:44 -120.067237 0.295852 BFGS: 26 18:44:44 -120.091968 0.292845 BFGS: 27 18:44:44 -120.103242 0.305559 BFGS: 28 18:44:44 -120.106461 0.299986 BFGS: 29 18:44:44 -120.115149 0.256573 BFGS: 30 18:44:44 -120.117368 0.231464 BFGS: 31 18:44:44 -120.120772 0.191265 BFGS: 32 18:44:44 -120.125295 0.149040 BFGS: 33 18:44:45 -120.131799 0.117803 BFGS: 34 18:44:45 -120.137043 0.112995 BFGS: 35 18:44:45 -120.140531 0.095905 BFGS: 36 18:44:45 -120.143168 0.097648 BFGS: 37 18:44:45 -120.146106 0.099285 BFGS: 38 18:44:45 -120.148679 0.082008 BFGS: 39 18:44:45 -120.150390 0.066035 BFGS: 40 18:44:45 -120.151860 0.058461 BFGS: 41 18:44:45 -120.154030 0.052089 BFGS: 42 18:44:45 -120.156943 0.049214 BFGS: 43 18:44:45 -120.159409 0.051723 BFGS: 44 18:44:45 -120.160513 0.040433 BFGS: 45 18:44:45 -120.160896 0.029618 BFGS: 46 18:44:45 -120.161178 0.030765 BFGS: 47 18:44:45 -120.161464 0.028358 BFGS: 48 18:44:45 -120.161636 0.021804 BFGS: 49 18:44:45 -120.161710 0.016562 BFGS: 50 18:44:45 -120.161752 0.014016 BFGS: 51 18:44:45 -120.161788 0.013224 BFGS: 52 18:44:45 -120.161817 0.013844 BFGS: 53 18:44:45 -120.161848 0.014860 BFGS: 54 18:44:45 -120.161898 0.015559 BFGS: 55 18:44:45 -120.161986 0.014571 BFGS: 56 18:44:45 -120.162097 0.011188 BFGS: 57 18:44:45 -120.162171 0.005404 BFGS: 58 18:44:45 -120.162189 0.001007 BFGS: 59 18:44:45 -120.162190 0.000162 BFGS: 60 18:44:45 -120.162190 0.000020 BFGS: 61 18:44:45 -120.162190 0.000005 BFGS: 62 18:44:45 -120.162190 0.000003 BFGS: 63 18:44:45 -120.162190 0.000001 BFGS: 64 18:44:45 -120.162190 0.000000 BFGS: 65 18:44:45 -120.162190 0.000000 BFGS: 66 18:44:45 -120.162190 0.000000 BFGS: 67 18:44:45 -120.162190 0.000000 Minimization converged after 67 steps. Maximum force component: 2.768348186972524e-09 eV/Angstrom Maximum stress component: 9.021678909734822e-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 5.28188944e-33] [5.99291170e-01 5.99291170e-01 6.81534121e-34] [9.92911704e-02 9.00708830e-01 5.00000000e-01] [9.00708830e-01 9.92911704e-02 5.00000000e-01] [4.72031145e-01 1.33131783e-01 0.00000000e+00] [5.27968855e-01 8.66868217e-01 6.47457415e-33] [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 3.06690354e-33] [8.66868217e-01 5.27968855e-01 0.00000000e+00] [7.56487426e-01 5.11634968e-02 0.00000000e+00] [2.43512574e-01 9.48836503e-01 1.22676142e-32] [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 3.40767061e-33] [9.48836503e-01 2.43512574e-01 2.04460236e-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([[8.428376127333854, 1.7294007904293062e-35, -1.3446419713507223e-31], [2.0667137375705794e-35, 8.428376127333854, 1.524891605498885e-17], [3.1857552468137194e-32, 8.102483288589118e-18, 4.521399319474548]]) forces = [[-8.95923518e-10 -8.95923518e-10 -1.62093650e-27] [ 8.95923518e-10 8.95923518e-10 1.62093650e-27] [ 8.95923518e-10 -8.95923518e-10 -1.62093650e-27] [-8.95923518e-10 8.95923518e-10 1.62093650e-27] [-2.71930477e-10 2.76834819e-09 5.00853768e-27] [ 2.71930477e-10 -2.76834819e-09 -5.00853768e-27] [-2.76834819e-09 -2.71930477e-10 -4.91874771e-28] [ 2.76834819e-09 2.71930477e-10 4.91986232e-28] [ 2.71930477e-10 2.76834819e-09 5.00853768e-27] [-2.71930477e-10 -2.76834819e-09 -5.00853768e-27] [ 2.76834819e-09 -2.71930477e-10 -4.91986232e-28] [-2.76834819e-09 2.71930477e-10 4.91874771e-28] [ 3.79324757e-10 5.02760874e-10 9.09612748e-28] [-3.79324757e-10 -5.02760874e-10 -9.09612748e-28] [-5.02760874e-10 3.79324757e-10 6.86287760e-28] [ 5.02760874e-10 -3.79324757e-10 -6.86287760e-28] [-3.79324757e-10 5.02760874e-10 9.09612748e-28] [ 3.79324757e-10 -5.02760874e-10 -9.09612748e-28] [ 5.02760874e-10 3.79324757e-10 6.86287760e-28] [-5.02760874e-10 -3.79324757e-10 -6.86287760e-28] [ 9.42093437e-11 9.42093437e-11 1.40756250e-10] [-9.42093437e-11 -9.42093437e-11 1.40756250e-10] [-9.42093437e-11 9.42093437e-11 1.40756250e-10] [ 9.42093437e-11 -9.42093437e-11 1.40756250e-10] [-9.42093437e-11 9.42093437e-11 -1.40756250e-10] [ 9.42093437e-11 -9.42093437e-11 -1.40756250e-10] [ 9.42093437e-11 9.42093437e-11 -1.40756250e-10] [-9.42093437e-11 -9.42093437e-11 -1.40756250e-10]] stress = [-3.78692662e-11 -3.78692662e-11 9.02167891e-11 1.65579827e-26 4.49754899e-43 1.03531704e-58] energy per atom = -4.291506798230899 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0