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 15:20:31 -89.192560 27.758043 BFGS: 1 15:20:31 -94.603679 18.433894 BFGS: 2 15:20:31 -98.087310 15.420683 BFGS: 3 15:20:32 -100.808987 13.796997 BFGS: 4 15:20:32 -103.363596 12.506977 BFGS: 5 15:20:32 -105.859730 12.238616 BFGS: 6 15:20:32 -108.332359 13.251778 BFGS: 7 15:20:32 -110.791786 14.077516 BFGS: 8 15:20:32 -113.264182 14.812930 BFGS: 9 15:20:32 -115.759761 15.280458 BFGS: 10 15:20:32 -118.292213 15.463484 BFGS: 11 15:20:32 -120.887767 15.379104 BFGS: 12 15:20:32 -123.570777 15.017680 BFGS: 13 15:20:32 -126.342676 14.267930 BFGS: 14 15:20:32 -129.188448 14.275560 BFGS: 15 15:20:32 -132.085497 16.898035 BFGS: 16 15:20:32 -135.006866 19.506420 BFGS: 17 15:20:32 -137.837889 21.958451 BFGS: 18 15:20:32 -140.424758 24.008910 BFGS: 19 15:20:32 -142.641662 25.417344 BFGS: 20 15:20:32 -144.318457 25.900957 BFGS: 21 15:20:32 -145.316044 25.187707 BFGS: 22 15:20:32 -145.891007 23.419283 BFGS: 23 15:20:32 -146.795171 21.793537 BFGS: 24 15:20:32 -148.136852 20.052983 BFGS: 25 15:20:32 -149.538982 18.531259 BFGS: 26 15:20:32 -150.802566 16.989398 BFGS: 27 15:20:32 -151.856828 15.453391 BFGS: 28 15:20:32 -152.693556 13.848253 BFGS: 29 15:20:32 -153.331759 12.147915 BFGS: 30 15:20:32 -153.793309 10.329049 BFGS: 31 15:20:32 -154.101086 8.412503 BFGS: 32 15:20:32 -154.272400 6.222299 BFGS: 33 15:20:32 -154.338637 5.383562 BFGS: 34 15:20:32 -154.410217 5.215777 BFGS: 35 15:20:33 -154.573674 4.018282 BFGS: 36 15:20:33 -154.730867 2.130096 BFGS: 37 15:20:33 -154.822233 0.764135 BFGS: 38 15:20:33 -154.828569 0.147889 BFGS: 39 15:20:33 -154.828836 0.003149 BFGS: 40 15:20:33 -154.828836 0.000277 BFGS: 41 15:20:33 -154.828836 0.000019 BFGS: 42 15:20:33 -154.828836 0.000000 BFGS: 43 15:20:33 -154.828836 0.000000 Minimization converged after 43 steps. Maximum force component: 2.6477964550184103e-10 eV/Angstrom Maximum stress component: 5.1752408720918474e-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([[2.903485172320361, -3.506414274770464e-18, 4.459472230785945e-20], [-1.4517425861601805, 2.514491918740872, 8.918944461571223e-20], [1.755393948406004e-19, 5.067385843230238e-19, 11.462110948495326]]) forces = [[ 1.90870495e-31 3.30597395e-31 1.75895165e-50] [-4.77176238e-32 8.26493488e-32 2.93158608e-51] [ 4.62764628e-30 1.07140850e-29 2.64779646e-10] [ 5.39112826e-30 1.20364746e-29 2.64779646e-10] [-6.15461024e-30 -8.06930581e-30 -2.64779646e-10] [-5.39112826e-30 -1.20364746e-29 -2.64779646e-10]] stress = [-5.17524087e-11 -5.17524087e-11 -2.72582503e-11 3.42477828e-28 1.18644121e-28 7.44557024e-27] energy per atom = -25.804806025140493 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0