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 13:27:11 -89.192560 27.7580 BFGS: 1 13:27:11 -94.603679 18.4339 BFGS: 2 13:27:11 -98.087310 15.4207 BFGS: 3 13:27:11 -100.808987 13.7970 BFGS: 4 13:27:11 -103.363596 12.5070 BFGS: 5 13:27:11 -105.859730 12.2386 BFGS: 6 13:27:11 -108.332359 13.2518 BFGS: 7 13:27:11 -110.791786 14.0775 BFGS: 8 13:27:11 -113.264182 14.8129 BFGS: 9 13:27:11 -115.759761 15.2805 BFGS: 10 13:27:11 -118.292213 15.4635 BFGS: 11 13:27:11 -120.887767 15.3791 BFGS: 12 13:27:11 -123.570777 15.0177 BFGS: 13 13:27:11 -126.342676 14.2679 BFGS: 14 13:27:11 -129.188448 14.2756 BFGS: 15 13:27:11 -132.085497 16.8980 BFGS: 16 13:27:11 -135.006866 19.5064 BFGS: 17 13:27:11 -137.837889 21.9585 BFGS: 18 13:27:11 -140.424758 24.0089 BFGS: 19 13:27:11 -142.641662 25.4173 BFGS: 20 13:27:11 -144.318457 25.9010 BFGS: 21 13:27:11 -145.316044 25.1877 BFGS: 22 13:27:11 -145.891007 23.4193 BFGS: 23 13:27:11 -146.795171 21.7935 BFGS: 24 13:27:11 -148.136852 20.0530 BFGS: 25 13:27:11 -149.538982 18.5313 BFGS: 26 13:27:11 -150.802566 16.9894 BFGS: 27 13:27:11 -151.856828 15.4534 BFGS: 28 13:27:11 -152.693556 13.8483 BFGS: 29 13:27:11 -153.331759 12.1479 BFGS: 30 13:27:11 -153.793309 10.3290 BFGS: 31 13:27:11 -154.101086 8.4125 BFGS: 32 13:27:11 -154.272400 6.2223 BFGS: 33 13:27:11 -154.338637 5.3836 BFGS: 34 13:27:11 -154.410217 5.2158 BFGS: 35 13:27:11 -154.573674 4.0183 BFGS: 36 13:27:11 -154.730867 2.1301 BFGS: 37 13:27:11 -154.822233 0.7641 BFGS: 38 13:27:11 -154.828569 0.1479 BFGS: 39 13:27:11 -154.828836 0.0031 BFGS: 40 13:27:12 -154.828836 0.0003 BFGS: 41 13:27:12 -154.828836 0.0000 BFGS: 42 13:27:12 -154.828836 0.0000 BFGS: 43 13:27:12 -154.828836 0.0000 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