element(s): ['Ce', 'O'] AFLOW prototype label: AB2_hP6_164_d_abd Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.855', '1.5275486', '0.74916974', '0.25140412'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'O', 'O', 'O'] representative atom coordinates = [[0.33333333 0.66666667 0.74916974] [0. 0. 0. ] [0. 0. 0.5 ] [0.33333333 0.66666667 0.25140412]] spacegroup = 164 cell = [[3.855, 0, 0], [-1.9275, 3.338527931589, 0], [0, 0, 5.8887]] ========================================= Step Time Energy fmax BFGS: 0 13:25:19 -27.674315 158.6228 BFGS: 1 13:25:19 -42.469574 136.7718 BFGS: 2 13:25:19 -55.048733 117.9613 BFGS: 3 13:25:19 -65.895918 101.3408 BFGS: 4 13:25:19 -75.148823 86.8100 BFGS: 5 13:25:20 -83.669934 73.2945 BFGS: 6 13:25:20 -88.492980 65.3375 BFGS: 7 13:25:20 -92.686192 58.1600 BFGS: 8 13:25:20 -96.554175 51.1900 BFGS: 9 13:25:20 -100.183845 44.2630 BFGS: 10 13:25:20 -103.587562 37.3470 BFGS: 11 13:25:20 -106.732180 30.5137 BFGS: 12 13:25:20 -109.385222 24.2561 BFGS: 13 13:25:20 -111.352524 19.2330 BFGS: 14 13:25:20 -112.859805 15.0000 BFGS: 15 13:25:20 -114.044711 11.3193 BFGS: 16 13:25:20 -114.966879 8.0780 BFGS: 17 13:25:20 -115.666104 5.7241 BFGS: 18 13:25:20 -116.182918 4.4505 BFGS: 19 13:25:20 -116.536275 3.2507 BFGS: 20 13:25:20 -116.749099 2.1348 BFGS: 21 13:25:20 -116.843368 3.4113 BFGS: 22 13:25:20 -116.858348 4.0479 BFGS: 23 13:25:20 -116.870044 4.3325 BFGS: 24 13:25:20 -116.923705 5.1651 BFGS: 25 13:25:20 -117.007106 5.9264 BFGS: 26 13:25:20 -117.117200 6.5490 BFGS: 27 13:25:20 -117.251678 7.0463 BFGS: 28 13:25:20 -117.404970 7.4631 BFGS: 29 13:25:20 -117.577197 7.8077 BFGS: 30 13:25:20 -117.766155 8.0713 BFGS: 31 13:25:20 -117.971477 8.2404 BFGS: 32 13:25:20 -118.193793 8.3125 BFGS: 33 13:25:20 -118.432690 8.2857 BFGS: 34 13:25:20 -118.692519 8.1497 BFGS: 35 13:25:20 -118.972142 7.8258 BFGS: 36 13:25:20 -119.274138 7.2637 BFGS: 37 13:25:20 -119.608753 6.3161 BFGS: 38 13:25:20 -119.934869 4.8907 BFGS: 39 13:25:21 -120.216521 3.4941 BFGS: 40 13:25:21 -120.422735 1.7400 BFGS: 41 13:25:21 -120.487470 0.6460 BFGS: 42 13:25:21 -120.507799 0.0725 BFGS: 43 13:25:21 -120.507942 0.0201 BFGS: 44 13:25:21 -120.507943 0.0046 BFGS: 45 13:25:21 -120.507943 0.0003 BFGS: 46 13:25:21 -120.507943 0.0000 BFGS: 47 13:25:21 -120.507943 0.0000 BFGS: 48 13:25:21 -120.507943 0.0000 BFGS: 49 13:25:21 -120.507943 0.0000 Minimization converged after 49 steps. Maximum force component: 2.8406429175586475e-10 eV/Angstrom Maximum stress component: 8.605402774924822e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'O', 'O', 'O', 'O'] basis = [[3.33333330e-01 6.66666670e-01 7.74940531e-01] [6.66666663e-01 3.33333337e-01 2.25059469e-01] [9.99999997e-01 3.33333326e-09 8.46510228e-60] [9.99999997e-01 3.33333326e-09 5.00000000e-01] [3.33333330e-01 6.66666670e-01 4.14041540e-01] [6.66666663e-01 3.33333337e-01 5.85958460e-01]] cellpar = Cell([[3.859956972400404, -6.602562963519615e-18, -1.1209704079404135e-35], [-1.929978486200202, 3.34282079561362, 3.3246670803522185e-36], [-1.9340203560895654e-37, -8.097747834584461e-35, 7.057321303213099]]) forces = [[ 7.78462676e-48 3.25942508e-45 -2.84064292e-10] [-7.78462676e-48 -3.25942508e-45 2.84064292e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.77623200e-30 -2.25850203e-45 1.97096983e-10] [ 1.77623200e-30 2.25850203e-45 -1.97096983e-10]] stress = [-1.61178176e-14 -1.61178176e-14 8.60540277e-12 1.11461836e-32 1.93057563e-32 -1.38934678e-30] energy per atom = -20.08465717337008 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0