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 15:12:54 -27.674315 158.622837 BFGS: 1 15:12:54 -42.469574 136.771841 BFGS: 2 15:12:54 -55.048733 117.961326 BFGS: 3 15:12:54 -65.895918 101.340812 BFGS: 4 15:12:54 -75.148823 86.810035 BFGS: 5 15:12:54 -83.669934 73.294502 BFGS: 6 15:12:54 -88.492980 65.337503 BFGS: 7 15:12:54 -92.686192 58.159972 BFGS: 8 15:12:54 -96.554175 51.190025 BFGS: 9 15:12:54 -100.183845 44.262954 BFGS: 10 15:12:54 -103.587562 37.347004 BFGS: 11 15:12:54 -106.732180 30.513747 BFGS: 12 15:12:54 -109.385222 24.256119 BFGS: 13 15:12:54 -111.352524 19.232981 BFGS: 14 15:12:54 -112.859805 15.000019 BFGS: 15 15:12:54 -114.044711 11.319320 BFGS: 16 15:12:54 -114.966879 8.077997 BFGS: 17 15:12:54 -115.666104 5.724081 BFGS: 18 15:12:54 -116.182918 4.450517 BFGS: 19 15:12:54 -116.536275 3.250683 BFGS: 20 15:12:54 -116.749099 2.134836 BFGS: 21 15:12:54 -116.843368 3.411332 BFGS: 22 15:12:54 -116.858348 4.047872 BFGS: 23 15:12:54 -116.870044 4.332486 BFGS: 24 15:12:54 -116.923705 5.165149 BFGS: 25 15:12:54 -117.007106 5.926387 BFGS: 26 15:12:54 -117.117200 6.548962 BFGS: 27 15:12:54 -117.251678 7.046285 BFGS: 28 15:12:54 -117.404970 7.463124 BFGS: 29 15:12:54 -117.577197 7.807724 BFGS: 30 15:12:54 -117.766155 8.071296 BFGS: 31 15:12:54 -117.971477 8.240435 BFGS: 32 15:12:54 -118.193793 8.312532 BFGS: 33 15:12:54 -118.432690 8.285689 BFGS: 34 15:12:54 -118.692519 8.149737 BFGS: 35 15:12:54 -118.972142 7.825787 BFGS: 36 15:12:54 -119.274138 7.263656 BFGS: 37 15:12:54 -119.608753 6.316061 BFGS: 38 15:12:54 -119.934869 4.890686 BFGS: 39 15:12:54 -120.216521 3.494129 BFGS: 40 15:12:54 -120.422735 1.739953 BFGS: 41 15:12:54 -120.487470 0.645972 BFGS: 42 15:12:55 -120.507799 0.072542 BFGS: 43 15:12:55 -120.507942 0.020121 BFGS: 44 15:12:55 -120.507943 0.004552 BFGS: 45 15:12:55 -120.507943 0.000323 BFGS: 46 15:12:55 -120.507943 0.000032 BFGS: 47 15:12:55 -120.507943 0.000001 BFGS: 48 15:12:55 -120.507943 0.000000 BFGS: 49 15:12:55 -120.507943 0.000000 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