element(s): ['Hg', 'Te'] AFLOW prototype label: AB_oC8_63_c_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9178', '1.1728176', '0.98866133', '0.33907894', '0.77712234'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Hg', 'Te'] representative atom coordinates = [[0. 0.33907894 0.25 ] [0. 0.77712234 0.25 ]] spacegroup = 63 cell = [[5.9178, 0, 0], [0, 6.9405, 0], [0, 0, 5.8507]] ========================================= Step Time Energy fmax BFGS: 0 10:58:45 -14.843486 3.442549 BFGS: 1 10:58:45 -15.316671 3.550174 BFGS: 2 10:58:45 -15.811661 3.657966 BFGS: 3 10:58:45 -16.321291 3.766638 BFGS: 4 10:58:45 -16.845459 3.876224 BFGS: 5 10:58:45 -17.384431 3.987891 BFGS: 6 10:58:45 -17.938250 4.098284 BFGS: 7 10:58:45 -18.506977 4.208403 BFGS: 8 10:58:45 -19.090729 4.317744 BFGS: 9 10:58:45 -19.689468 4.425728 BFGS: 10 10:58:45 -20.303487 4.535470 BFGS: 11 10:58:45 -20.932765 4.639875 BFGS: 12 10:58:45 -21.578049 4.740010 BFGS: 13 10:58:45 -22.238391 4.835864 BFGS: 14 10:58:45 -22.913803 4.926558 BFGS: 15 10:58:45 -23.604556 5.011533 BFGS: 16 10:58:45 -24.311854 5.103836 BFGS: 17 10:58:45 -25.036111 5.175899 BFGS: 18 10:58:45 -25.760531 5.278592 BFGS: 19 10:58:45 -26.484040 5.429854 BFGS: 20 10:58:45 -27.203061 5.583538 BFGS: 21 10:58:45 -27.916460 5.740931 BFGS: 22 10:58:45 -28.626040 5.913412 BFGS: 23 10:58:45 -29.329488 6.073010 BFGS: 24 10:58:45 -30.025877 6.239266 BFGS: 25 10:58:45 -30.717453 6.402687 BFGS: 26 10:58:45 -31.406503 6.568580 BFGS: 27 10:58:45 -32.097606 6.735890 BFGS: 28 10:58:45 -32.795872 6.902968 BFGS: 29 10:58:45 -33.506701 7.079847 BFGS: 30 10:58:45 -34.232520 7.239510 BFGS: 31 10:58:45 -34.974085 7.389795 BFGS: 32 10:58:45 -35.731474 7.522757 BFGS: 33 10:58:45 -36.503649 7.636233 BFGS: 34 10:58:45 -37.288301 7.728073 BFGS: 35 10:58:45 -38.081531 7.800216 BFGS: 36 10:58:45 -38.876469 7.799126 BFGS: 37 10:58:45 -39.662135 7.737024 BFGS: 38 10:58:45 -40.437760 7.604711 BFGS: 39 10:58:45 -41.196046 7.383125 BFGS: 40 10:58:45 -41.927240 7.068235 BFGS: 41 10:58:45 -42.620767 6.654205 BFGS: 42 10:58:45 -43.264153 6.121787 BFGS: 43 10:58:45 -43.846605 5.477622 BFGS: 44 10:58:45 -44.360973 4.680036 BFGS: 45 10:58:45 -44.788714 3.739117 BFGS: 46 10:58:45 -45.118315 2.592894 BFGS: 47 10:58:45 -45.334685 1.223326 BFGS: 48 10:58:45 -45.409252 0.419376 BFGS: 49 10:58:45 -45.412135 0.194684 BFGS: 50 10:58:45 -45.414263 0.108024 BFGS: 51 10:58:45 -45.415117 0.142808 BFGS: 52 10:58:45 -45.415742 0.118244 BFGS: 53 10:58:45 -45.416147 0.053892 BFGS: 54 10:58:45 -45.416255 0.013317 BFGS: 55 10:58:45 -45.416265 0.001959 BFGS: 56 10:58:45 -45.416265 0.000693 BFGS: 57 10:58:45 -45.416265 0.000195 BFGS: 58 10:58:45 -45.416265 0.000031 BFGS: 59 10:58:45 -45.416265 0.000003 BFGS: 60 10:58:45 -45.416265 0.000000 BFGS: 61 10:58:45 -45.416265 0.000000 BFGS: 62 10:58:45 -45.416265 0.000000 Minimization converged after 62 steps. Maximum force component: 8.214557251796774e-10 eV/Angstrom Maximum stress component: 6.304760434771441e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Hg', 'Hg', 'Hg', 'Hg', 'Te', 'Te', 'Te', 'Te'] basis = [[2.24813288e-35 3.58375556e-01 2.50000000e-01] [0.00000000e+00 6.41624444e-01 7.50000000e-01] [5.00000000e-01 8.58375556e-01 2.50000000e-01] [5.00000000e-01 1.41624444e-01 7.50000000e-01] [3.89088059e-36 8.44560866e-01 2.50000000e-01] [0.00000000e+00 1.55439134e-01 7.50000000e-01] [5.00000000e-01 3.44560866e-01 2.50000000e-01] [5.00000000e-01 6.55439134e-01 7.50000000e-01]] cellpar = Cell([[4.782093857410139, 1.9342972611727857e-36, 0.0], [3.6424377581910694e-36, 4.941525328647106, 0.0], [0.0, 0.0, 4.462554214157039]]) forces = [[-4.03762554e-46 -5.47765815e-10 1.10010455e-31] [ 4.03762554e-46 5.47765815e-10 -1.10010455e-31] [-4.03762554e-46 -5.47765815e-10 -1.10010455e-31] [ 4.03762554e-46 5.47765815e-10 1.10010455e-31] [ 6.05501571e-46 8.21455725e-10 2.20020910e-31] [-6.05501571e-46 -8.21455725e-10 -2.20020910e-31] [ 6.05501571e-46 8.21455725e-10 0.00000000e+00] [-6.05501571e-46 -8.21455725e-10 -1.10010455e-31]] stress = [-6.30476043e-11 -2.72663763e-11 3.20553967e-11 0.00000000e+00 0.00000000e+00 2.50121670e-47] energy per atom = -5.6770331208461675 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0