element(s): ['Mo', 'Se'] AFLOW prototype label: AB2_hP6_194_c_f Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.3324', '4.1318569', '0.62815238'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'Se'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.62815238]] spacegroup = 194 cell = [[3.3324, 0, 0], [-1.6662, 2.8859430555713, 0], [0, 0, 13.769]] ========================================= Step Time Energy fmax BFGS: 0 14:16:52 -89.192560 27.758043 BFGS: 1 14:16:52 -94.603679 18.433894 BFGS: 2 14:16:52 -98.087310 15.420683 BFGS: 3 14:16:52 -100.808987 13.796997 BFGS: 4 14:16:52 -103.363596 12.506977 BFGS: 5 14:16:52 -105.859730 12.238616 BFGS: 6 14:16:52 -108.332359 13.251778 BFGS: 7 14:16:52 -110.791786 14.077516 BFGS: 8 14:16:53 -113.264182 14.812930 BFGS: 9 14:16:53 -115.759761 15.280458 BFGS: 10 14:16:53 -118.292213 15.463484 BFGS: 11 14:16:53 -120.887767 15.379104 BFGS: 12 14:16:53 -123.570777 15.017680 BFGS: 13 14:16:53 -126.342676 14.267930 BFGS: 14 14:16:53 -129.188448 14.275560 BFGS: 15 14:16:53 -132.085497 16.898035 BFGS: 16 14:16:53 -135.006866 19.506420 BFGS: 17 14:16:53 -137.837889 21.958451 BFGS: 18 14:16:53 -140.424758 24.008910 BFGS: 19 14:16:53 -142.641662 25.417344 BFGS: 20 14:16:53 -144.318457 25.900957 BFGS: 21 14:16:53 -145.316044 25.187707 BFGS: 22 14:16:53 -145.891007 23.419283 BFGS: 23 14:16:53 -146.795171 21.793537 BFGS: 24 14:16:53 -148.136852 20.052983 BFGS: 25 14:16:53 -149.538982 18.531259 BFGS: 26 14:16:53 -150.802566 16.989398 BFGS: 27 14:16:54 -151.856828 15.453391 BFGS: 28 14:16:54 -152.693556 13.848253 BFGS: 29 14:16:54 -153.331759 12.147915 BFGS: 30 14:16:54 -153.793309 10.329049 BFGS: 31 14:16:54 -154.101086 8.412503 BFGS: 32 14:16:54 -154.272400 6.222299 BFGS: 33 14:16:54 -154.338637 5.383562 BFGS: 34 14:16:54 -154.410217 5.215777 BFGS: 35 14:16:54 -154.573674 4.018282 BFGS: 36 14:16:54 -154.730867 2.130096 BFGS: 37 14:16:54 -154.822233 0.764135 BFGS: 38 14:16:54 -154.828569 0.147889 BFGS: 39 14:16:54 -154.828836 0.003149 BFGS: 40 14:16:54 -154.828836 0.000277 BFGS: 41 14:16:54 -154.828836 0.000019 BFGS: 42 14:16:54 -154.828836 0.000000 BFGS: 43 14:16:54 -154.828836 0.000000 Minimization converged after 43 steps. Maximum force component: 2.6459766253310747e-10 eV/Angstrom Maximum stress component: 5.176690036632591e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'Se', 'Se', 'Se', 'Se'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ] [0.33333333 0.66666667 0.56964908] [0.66666666 0.33333334 0.06964908] [0.66666666 0.33333334 0.43035092] [0.33333333 0.66666667 0.93035092]] cellpar = Cell([[2.9034851723203596, -1.1239214366059366e-17, 1.0051898093845289e-20], [-1.4517425861601798, 2.5144919187408705, 2.010379618769043e-20], [3.956755456871973e-20, 1.1422169140712723e-19, 11.46211094849533]]) forces = [[-4.77176238e-31 1.65298698e-31 -4.52100561e-30] [ 3.34023366e-31 -5.78545442e-31 -4.62557050e-51] [ 1.67688114e-30 2.63675624e-30 2.64597663e-10] [ 1.37987768e-31 3.81450946e-30 2.64597663e-10] [-1.67688114e-30 -2.63675624e-30 -2.64597663e-10] [ 1.36388568e-31 -3.79384712e-30 -2.64597663e-10]] stress = [-5.17669004e-11 -5.17669004e-11 -2.72623685e-11 7.72019632e-29 2.67356433e-29 -6.19239465e-27] energy per atom = -25.804806025140497 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0