element(s): ['Co', 'Ti'] AFLOW prototype label: AB2_cF96_227_e_cf Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.3445', '0.22140278', '0.43901513'] model name: MEAM_LAMMPS_OhSeolLee_2020_CoTi__MO_862371677648_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Ti', 'Ti'] representative atom coordinates = [[0.34640278 0.34640278 0.34640278] [0.125 0.125 0.125 ] [0.68598487 0. 0. ]] spacegroup = 227 cell = [[11.3445, 0, 0], [0, 11.3445, 0], [0, 0, 11.3445]] ========================================= Step Time Energy fmax BFGS: 0 11:50:51 -466.607482 2.550161 BFGS: 1 11:50:51 -469.662454 2.008856 BFGS: 2 11:50:51 -472.488432 1.348479 BFGS: 3 11:50:52 -474.202267 0.864535 BFGS: 4 11:50:52 -475.137902 0.828829 BFGS: 5 11:50:52 -475.509643 0.788307 BFGS: 6 11:50:52 -475.733279 0.759771 BFGS: 7 11:50:52 -475.986668 0.724757 BFGS: 8 11:50:52 -476.066647 0.714311 BFGS: 9 11:50:52 -476.115625 0.708417 BFGS: 10 11:50:52 -476.199501 0.695477 BFGS: 11 11:50:52 -476.283691 0.680963 BFGS: 12 11:50:53 -476.370407 0.665549 BFGS: 13 11:50:53 -476.459108 0.649549 BFGS: 14 11:50:53 -476.549032 0.633123 BFGS: 15 11:50:53 -476.639486 0.616360 BFGS: 16 11:50:54 -476.729866 0.599319 BFGS: 17 11:50:54 -476.819641 0.582037 BFGS: 18 11:50:55 -476.908356 0.564544 BFGS: 19 11:50:55 -476.995617 0.546861 BFGS: 20 11:50:56 -477.081095 0.529003 BFGS: 21 11:50:56 -477.164515 0.510985 BFGS: 22 11:50:57 -477.245651 0.492815 BFGS: 23 11:50:57 -477.324317 0.474503 BFGS: 24 11:50:57 -477.400365 0.456053 BFGS: 25 11:50:58 -477.473672 0.437471 BFGS: 26 11:50:58 -477.544139 0.418760 BFGS: 27 11:50:58 -477.611685 0.399922 BFGS: 28 11:50:58 -477.676244 0.380961 BFGS: 29 11:50:59 -477.737759 0.361878 BFGS: 30 11:50:59 -477.796184 0.342674 BFGS: 31 11:50:59 -477.851476 0.323349 BFGS: 32 11:50:59 -477.903599 0.303904 BFGS: 33 11:51:00 -477.952521 0.284339 BFGS: 34 11:51:00 -477.998213 0.264656 BFGS: 35 11:51:00 -478.040646 0.244852 BFGS: 36 11:51:00 -478.079794 0.224930 BFGS: 37 11:51:01 -478.115632 0.204887 BFGS: 38 11:51:01 -478.148136 0.184725 BFGS: 39 11:51:01 -478.177283 0.164442 BFGS: 40 11:51:01 -478.203049 0.144039 BFGS: 41 11:51:01 -478.225409 0.123514 BFGS: 42 11:51:01 -478.244343 0.102867 BFGS: 43 11:51:01 -478.259825 0.082098 BFGS: 44 11:51:02 -478.271831 0.061205 BFGS: 45 11:51:02 -478.280339 0.040187 BFGS: 46 11:51:02 -478.285321 0.019041 BFGS: 47 11:51:02 -478.286766 0.000538 BFGS: 48 11:51:03 -478.286766 0.000421 BFGS: 49 11:51:03 -478.286766 0.000105 BFGS: 50 11:51:03 -478.286766 0.000018 BFGS: 51 11:51:03 -478.286766 0.000001 BFGS: 52 11:51:04 -478.286766 0.000000 BFGS: 53 11:51:04 -478.286766 0.000000 Minimization converged after 53 steps. Maximum force component: 2.471892147296993e-09 eV/Angstrom Maximum stress component: 3.821084157645463e-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', 'Co', 'Co', 'Co', 'Co', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[3.35898940e-01 3.35898940e-01 3.35898940e-01] [6.64101060e-01 1.64101060e-01 8.35898940e-01] [1.64101060e-01 8.35898940e-01 6.64101060e-01] [8.35898940e-01 6.64101060e-01 1.64101060e-01] [8.58989397e-02 5.85898940e-01 4.14101060e-01] [9.14101060e-01 9.14101060e-01 9.14101060e-01] [5.85898940e-01 4.14101060e-01 8.58989397e-02] [4.14101060e-01 8.58989397e-02 5.85898940e-01] [5.85898940e-01 8.58989397e-02 4.14101060e-01] [8.58989397e-02 4.14101060e-01 5.85898940e-01] [4.14101060e-01 5.85898940e-01 8.58989397e-02] [1.64101060e-01 6.64101060e-01 8.35898940e-01] [6.64101060e-01 8.35898940e-01 1.64101060e-01] [8.35898940e-01 1.64101060e-01 6.64101060e-01] [3.35898940e-01 8.35898940e-01 8.35898940e-01] [6.64101060e-01 6.64101060e-01 3.35898940e-01] [1.64101060e-01 3.35898940e-01 1.64101060e-01] [8.58989397e-02 8.58989397e-02 9.14101060e-01] [9.14101060e-01 4.14101060e-01 4.14101060e-01] [5.85898940e-01 9.14101060e-01 5.85898940e-01] [5.85898940e-01 5.85898940e-01 9.14101060e-01] [8.58989397e-02 9.14101060e-01 8.58989397e-02] [1.64101060e-01 1.64101060e-01 3.35898940e-01] [6.64101060e-01 3.35898940e-01 6.64101060e-01] [8.35898940e-01 3.35898940e-01 8.35898940e-01] [3.35898940e-01 6.64101060e-01 6.64101060e-01] [4.14101060e-01 9.14101060e-01 4.14101060e-01] [9.14101060e-01 8.58989397e-02 8.58989397e-02] [9.14101060e-01 5.85898940e-01 5.85898940e-01] [3.35898940e-01 1.64101060e-01 1.64101060e-01] [8.35898940e-01 8.35898940e-01 3.35898940e-01] [4.14101060e-01 4.14101060e-01 9.14101060e-01] [1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [6.86617759e-01 2.34874632e-16 2.34874632e-16] [3.13382241e-01 5.00000000e-01 5.00000000e-01] [8.13382241e-01 5.00000000e-01 2.34874632e-16] [1.86617759e-01 2.34874632e-16 5.00000000e-01] [1.56583088e-16 6.86617759e-01 2.34874632e-16] [5.00000000e-01 3.13382241e-01 5.00000000e-01] [1.56583088e-16 8.13382241e-01 5.00000000e-01] [5.00000000e-01 1.86617759e-01 2.34874632e-16] [1.17437316e-16 2.34874632e-16 6.86617759e-01] [5.00000000e-01 5.00000000e-01 3.13382241e-01] [5.00000000e-01 2.34874632e-16 8.13382241e-01] [1.17437316e-16 5.00000000e-01 1.86617759e-01] [7.50000000e-01 9.36617759e-01 7.50000000e-01] [2.50000000e-01 5.63382241e-01 2.50000000e-01] [2.50000000e-01 6.33822406e-02 7.50000000e-01] [7.50000000e-01 4.36617759e-01 2.50000000e-01] [4.36617759e-01 2.50000000e-01 7.50000000e-01] [6.33822406e-02 7.50000000e-01 2.50000000e-01] [5.63382241e-01 2.50000000e-01 2.50000000e-01] [9.36617759e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 6.33822406e-02] [2.50000000e-01 7.50000000e-01 4.36617759e-01] [7.50000000e-01 7.50000000e-01 9.36617759e-01] [2.50000000e-01 2.50000000e-01 5.63382241e-01] [4.36617759e-01 7.50000000e-01 2.50000000e-01] [6.33822406e-02 2.50000000e-01 7.50000000e-01] [2.50000000e-01 4.36617759e-01 7.50000000e-01] [7.50000000e-01 6.33822406e-02 2.50000000e-01] [7.50000000e-01 2.50000000e-01 4.36617759e-01] [2.50000000e-01 7.50000000e-01 6.33822406e-02] [1.56583088e-16 1.86617759e-01 5.00000000e-01] [5.00000000e-01 8.13382241e-01 2.34874632e-16] [8.13382241e-01 2.34874632e-16 5.00000000e-01] [1.86617759e-01 5.00000000e-01 2.34874632e-16] [5.00000000e-01 2.34874632e-16 1.86617759e-01] [1.56583088e-16 5.00000000e-01 8.13382241e-01] [6.86617759e-01 5.00000000e-01 5.00000000e-01] [3.13382241e-01 2.34874632e-16 2.34874632e-16] [1.56583088e-16 3.13382241e-01 2.34874632e-16] [5.00000000e-01 6.86617759e-01 5.00000000e-01] [5.63382241e-01 7.50000000e-01 7.50000000e-01] [9.36617759e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 5.63382241e-01] [2.50000000e-01 2.50000000e-01 9.36617759e-01] [2.50000000e-01 9.36617759e-01 2.50000000e-01] [7.50000000e-01 5.63382241e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 6.86617759e-01] [1.56583088e-16 2.34874632e-16 3.13382241e-01]] cellpar = Cell([[11.088610775130508, 2.1986521442994768e-32, 1.0516911601375732e-32], [2.3601992205345333e-34, 11.088610775130508, 3.0061668325592024e-18], [-9.612365755398262e-33, 3.006166832559237e-18, 11.088610775130508]]) forces = [[ 1.73987105e-09 1.73987105e-09 1.73987105e-09] [-1.73987105e-09 -1.73987105e-09 1.73987105e-09] [-1.73987105e-09 1.73987105e-09 -1.73987105e-09] [ 1.73987105e-09 -1.73987105e-09 -1.73987105e-09] [ 1.73987105e-09 1.73987105e-09 -1.73987105e-09] [-1.73987105e-09 -1.73987105e-09 -1.73987105e-09] [ 1.73987105e-09 -1.73987105e-09 1.73987105e-09] [-1.73987105e-09 1.73987105e-09 1.73987105e-09] [ 1.73987105e-09 1.73987105e-09 -1.73987105e-09] [ 1.73987105e-09 -1.73987105e-09 1.73987105e-09] [-1.73987105e-09 1.73987105e-09 1.73987105e-09] [-1.73987105e-09 -1.73987105e-09 1.73987105e-09] [-1.73987105e-09 1.73987105e-09 -1.73987105e-09] [ 1.73987105e-09 -1.73987105e-09 -1.73987105e-09] [ 1.73987105e-09 1.73987105e-09 1.73987105e-09] [-1.73987105e-09 -1.73987105e-09 1.73987105e-09] [-1.73987105e-09 1.73987105e-09 -1.73987105e-09] [ 1.73987105e-09 1.73987105e-09 -1.73987105e-09] [-1.73987105e-09 -1.73987105e-09 -1.73987105e-09] [ 1.73987105e-09 -1.73987105e-09 1.73987105e-09] [ 1.73987105e-09 1.73987105e-09 -1.73987105e-09] [ 1.73987105e-09 -1.73987105e-09 1.73987105e-09] [-1.73987105e-09 -1.73987105e-09 1.73987105e-09] [-1.73987105e-09 1.73987105e-09 -1.73987105e-09] [ 1.73987105e-09 1.73987105e-09 1.73987105e-09] [ 1.73987105e-09 -1.73987105e-09 -1.73987105e-09] [-1.73987105e-09 -1.73987105e-09 -1.73987105e-09] [-1.73987105e-09 1.73987105e-09 1.73987105e-09] [-1.73987105e-09 1.73987105e-09 1.73987105e-09] [ 1.73987105e-09 -1.73987105e-09 -1.73987105e-09] [ 1.73987105e-09 1.73987105e-09 1.73987105e-09] [-1.73987105e-09 -1.73987105e-09 -1.73987105e-09] [ 1.36677680e-31 1.87931810e-31 4.55592267e-32] [ 2.27796134e-32 -9.11184535e-32 5.92269948e-31] [ 2.44880844e-31 -2.96134974e-31 -1.37816661e-30] [-3.18914587e-31 4.32812654e-31 -9.73828472e-31] [-3.41694201e-31 -4.55592267e-32 1.82236907e-31] [-3.07524780e-31 -1.13898067e-31 -5.69490334e-31] [-1.82236907e-31 -3.64473814e-31 2.73355360e-31] [ 3.87253427e-31 -3.18914587e-31 1.82236907e-31] [-2.50575747e-31 1.36677680e-31 3.64473814e-31] [ 1.85084359e-31 -2.27796134e-32 9.33964148e-31] [-5.46710721e-31 -4.55592267e-31 3.64473814e-31] [ 1.13898067e-31 -2.96134974e-31 8.20066081e-31] [-1.36677680e-31 -6.83388401e-32 -4.55592267e-32] [-6.15049561e-31 6.60608788e-31 1.82236907e-31] [-1.13898067e-31 -4.55592267e-32 7.60269596e-31] [ 4.55592267e-31 -6.83388401e-32 1.82236907e-31] [ 2.47189215e-09 5.69490334e-31 -2.69084183e-31] [-2.47189215e-09 -3.41694201e-32 6.83388401e-32] [-2.47189215e-09 -3.98643234e-32 2.96134974e-31] [ 2.47189215e-09 5.46710721e-31 1.13898067e-30] [ 4.55592267e-32 2.47189215e-09 6.70174040e-28] [-1.56609842e-31 -2.47189215e-09 -6.69752617e-28] [ 5.12541301e-31 -2.47189215e-09 -6.70048752e-28] [-5.12541301e-31 2.47189215e-09 6.70487259e-28] [ 4.55592267e-32 6.70003193e-28 2.47189215e-09] [-6.12202109e-31 -6.70828954e-28 -2.47189215e-09] [ 5.68778471e-31 -6.70139870e-28 -2.47189215e-09] [ 9.11184535e-32 6.69947667e-28 2.47189215e-09] [ 5.26139661e-44 2.47189215e-09 6.70265158e-28] [ 4.16211788e-31 -2.47189215e-09 -6.71210512e-28] [-3.21762039e-31 -2.47189215e-09 -6.71085224e-28] [ 1.18453990e-30 2.47189215e-09 6.71278851e-28] [ 2.47189215e-09 6.83388401e-32 1.25661602e-30] [-2.47189215e-09 1.70847100e-31 -1.18453990e-30] [-2.47189215e-09 2.50575747e-31 1.38955642e-30] [ 2.47189215e-09 4.42066872e-31 -1.11904851e-30] [-3.18914587e-31 -6.69752617e-28 -2.47189215e-09] [ 5.69490334e-33 6.70576242e-28 2.47189215e-09] [-2.14280507e-42 6.70509327e-28 2.47189215e-09] [-2.61965554e-31 -6.69775397e-28 -2.47189215e-09] [ 2.47189215e-09 6.66303691e-31 3.64473814e-31] [-2.47189215e-09 -8.42845695e-31 -4.66982074e-31] [ 6.32134271e-31 2.47189215e-09 6.69974718e-28] [-2.73355360e-31 -2.47189215e-09 -6.69843735e-28] [-4.55592267e-32 6.70937157e-28 2.47189215e-09] [-2.27796134e-31 -6.70020277e-28 -2.47189215e-09] [-6.60608788e-31 2.47189215e-09 6.70754920e-28] [ 1.78677592e-31 -2.47189215e-09 -6.69425160e-28] [-2.47189215e-09 9.11184535e-32 -2.50575747e-31] [ 2.47189215e-09 -4.52744816e-31 3.13931547e-31] [ 3.63050088e-31 6.69820956e-28 2.47189215e-09] [-2.50575747e-31 -6.70697971e-28 -2.47189215e-09] [ 2.47189215e-09 -2.94177351e-31 -2.27796134e-31] [-2.47189215e-09 1.59457294e-31 -1.18453990e-30] [ 4.10033041e-31 -2.47189215e-09 -6.70224938e-28] [ 1.56609842e-31 2.47189215e-09 6.69684278e-28] [-2.47189215e-09 2.10711424e-31 1.13898067e-31] [ 2.47189215e-09 -1.13898067e-31 5.23931107e-31] [-9.11184535e-32 -6.70492954e-28 -2.47189215e-09] [ 1.32940400e-31 6.70868818e-28 2.47189215e-09] [-4.89761687e-31 2.47189215e-09 6.69479262e-28] [ 7.74506855e-31 -2.47189215e-09 -6.69778244e-28] [-4.27117751e-32 6.69927023e-28 2.47189215e-09] [ 6.60608788e-31 -6.69843735e-28 -2.47189215e-09]] stress = [-3.82108416e-11 -3.82108416e-11 -3.82108416e-11 -4.61585294e-28 -6.68305325e-35 -2.38356012e-52] energy per atom = -4.982153816857797 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0