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 17:50:06 -116.363020 1.479383 BFGS: 1 17:50:06 -116.521562 1.460553 BFGS: 2 17:50:06 -116.849245 1.428423 BFGS: 3 17:50:06 -117.125534 1.395183 BFGS: 4 17:50:07 -117.359832 1.357417 BFGS: 5 17:50:07 -117.561782 1.316074 BFGS: 6 17:50:07 -117.740026 1.271707 BFGS: 7 17:50:07 -117.901521 1.224776 BFGS: 8 17:50:07 -118.051494 1.175636 BFGS: 9 17:50:07 -118.193611 1.124546 BFGS: 10 17:50:07 -118.330272 1.071698 BFGS: 11 17:50:07 -118.462926 1.017228 BFGS: 12 17:50:07 -118.622557 1.549656 BFGS: 13 17:50:07 -118.864783 1.653145 BFGS: 14 17:50:07 -119.088387 1.098739 BFGS: 15 17:50:07 -119.252145 0.795608 BFGS: 16 17:50:07 -119.384720 0.689299 BFGS: 17 17:50:07 -119.499359 0.623340 BFGS: 18 17:50:07 -119.601675 0.556593 BFGS: 19 17:50:07 -119.694515 0.489047 BFGS: 20 17:50:07 -119.779236 0.451914 BFGS: 21 17:50:07 -119.855888 0.415501 BFGS: 22 17:50:07 -119.923804 0.378586 BFGS: 23 17:50:07 -119.982219 0.343712 BFGS: 24 17:50:07 -120.030325 0.314521 BFGS: 25 17:50:07 -120.067237 0.295852 BFGS: 26 17:50:07 -120.091968 0.292845 BFGS: 27 17:50:07 -120.103242 0.305559 BFGS: 28 17:50:07 -120.106461 0.299986 BFGS: 29 17:50:07 -120.115149 0.256573 BFGS: 30 17:50:07 -120.117368 0.231464 BFGS: 31 17:50:07 -120.120772 0.191265 BFGS: 32 17:50:07 -120.125295 0.149040 BFGS: 33 17:50:07 -120.131799 0.117803 BFGS: 34 17:50:07 -120.137043 0.112995 BFGS: 35 17:50:07 -120.140531 0.095905 BFGS: 36 17:50:07 -120.143168 0.097648 BFGS: 37 17:50:07 -120.146106 0.099285 BFGS: 38 17:50:07 -120.148679 0.082008 BFGS: 39 17:50:07 -120.150390 0.066035 BFGS: 40 17:50:07 -120.151860 0.058461 BFGS: 41 17:50:08 -120.154030 0.052089 BFGS: 42 17:50:08 -120.156943 0.049214 BFGS: 43 17:50:08 -120.159409 0.051723 BFGS: 44 17:50:08 -120.160513 0.040433 BFGS: 45 17:50:08 -120.160896 0.029618 BFGS: 46 17:50:08 -120.161178 0.030765 BFGS: 47 17:50:08 -120.161464 0.028358 BFGS: 48 17:50:08 -120.161636 0.021804 BFGS: 49 17:50:08 -120.161710 0.016562 BFGS: 50 17:50:08 -120.161752 0.014016 BFGS: 51 17:50:08 -120.161788 0.013224 BFGS: 52 17:50:08 -120.161817 0.013844 BFGS: 53 17:50:08 -120.161848 0.014860 BFGS: 54 17:50:08 -120.161898 0.015559 BFGS: 55 17:50:08 -120.161986 0.014571 BFGS: 56 17:50:08 -120.162097 0.011188 BFGS: 57 17:50:08 -120.162171 0.005404 BFGS: 58 17:50:08 -120.162189 0.001007 BFGS: 59 17:50:08 -120.162190 0.000162 BFGS: 60 17:50:08 -120.162190 0.000020 BFGS: 61 17:50:08 -120.162190 0.000005 BFGS: 62 17:50:08 -120.162190 0.000003 BFGS: 63 17:50:08 -120.162190 0.000001 BFGS: 64 17:50:08 -120.162190 0.000000 BFGS: 65 17:50:08 -120.162190 0.000000 BFGS: 66 17:50:08 -120.162190 0.000000 BFGS: 67 17:50:08 -120.162190 0.000000 Minimization converged after 67 steps. Maximum force component: 2.768344923957668e-09 eV/Angstrom Maximum stress component: 9.021602553366476e-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 3.91882120e-33] [5.99291170e-01 5.99291170e-01 0.00000000e+00] [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 1.02230118e-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 0.00000000e+00] [8.66868217e-01 5.27968855e-01 1.00526283e-32] [7.56487426e-01 5.11634968e-02 0.00000000e+00] [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 8.51917651e-34] [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([[8.428376127333856, -2.308614792811274e-35, 2.598812716126546e-31], [3.28625496987931e-36, 8.428376127333852, 1.0247543313536074e-17], [1.1987637948334787e-31, 5.444524500067428e-18, 4.521399319474546]]) forces = [[-8.95923950e-10 -8.95923950e-10 -1.08929874e-27] [ 8.95923950e-10 8.95923950e-10 1.08929874e-27] [ 8.95923950e-10 -8.95923950e-10 -1.08929874e-27] [-8.95923950e-10 8.95923950e-10 1.08929874e-27] [-2.71930299e-10 2.76834492e-09 3.36586005e-27] [ 2.71930299e-10 -2.76834492e-09 -3.36586005e-27] [-2.76834492e-09 -2.71930299e-10 -3.30623298e-28] [ 2.76834492e-09 2.71930299e-10 3.30623298e-28] [ 2.71930299e-10 2.76834492e-09 3.36586005e-27] [-2.71930299e-10 -2.76834492e-09 -3.36586005e-27] [ 2.76834492e-09 -2.71930299e-10 -3.30623298e-28] [-2.76834492e-09 2.71930299e-10 3.30623298e-28] [ 3.79323547e-10 5.02757529e-10 6.11271908e-28] [-3.79323547e-10 -5.02757529e-10 -6.11271908e-28] [-5.02757529e-10 3.79323547e-10 4.61196132e-28] [ 5.02757529e-10 -3.79323547e-10 -4.61196132e-28] [-3.79323547e-10 5.02757529e-10 6.11271908e-28] [ 3.79323547e-10 -5.02757529e-10 -6.11271908e-28] [ 5.02757529e-10 3.79323547e-10 4.61196132e-28] [-5.02757529e-10 -3.79323547e-10 -4.61196132e-28] [ 9.42079878e-11 9.42079878e-11 1.40758042e-10] [-9.42079878e-11 -9.42079878e-11 1.40758042e-10] [-9.42079878e-11 9.42079878e-11 1.40758042e-10] [ 9.42079878e-11 -9.42079878e-11 1.40758042e-10] [-9.42079878e-11 9.42079878e-11 -1.40758042e-10] [ 9.42079878e-11 -9.42079878e-11 -1.40758042e-10] [ 9.42079878e-11 9.42079878e-11 -1.40758042e-10] [-9.42079878e-11 -9.42079878e-11 -1.40758042e-10]] stress = [-3.78695703e-11 -3.78695703e-11 9.02160255e-11 1.11586712e-26 6.46894835e-34 7.18197540e-50] energy per atom = -4.291506798230892 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0