element(s): ['Mo', 'Se'] AFLOW prototype label: AB2_hP6_194_b_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: ['3.333', '4.2328533', '0.63095083'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'Se'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.63095083]] spacegroup = 194 cell = [[3.333, 0, 0], [-1.6665, 2.8864626708135, 0], [0, 0, 14.1081]] ========================================= Step Time Energy fmax BFGS: 0 13:25:20 -88.483001 27.0398 BFGS: 1 13:25:20 -93.790872 17.7096 BFGS: 2 13:25:20 -97.140829 14.7052 BFGS: 3 13:25:20 -99.747081 13.0775 BFGS: 4 13:25:20 -102.179258 11.7986 BFGS: 5 13:25:20 -104.550724 12.1112 BFGS: 6 13:25:20 -106.880652 13.0602 BFGS: 7 13:25:20 -109.180640 13.8148 BFGS: 8 13:25:20 -111.460533 14.3956 BFGS: 9 13:25:20 -113.736356 14.8014 BFGS: 10 13:25:20 -116.015694 14.8797 BFGS: 11 13:25:20 -118.318503 14.6912 BFGS: 12 13:25:20 -120.675023 14.2032 BFGS: 13 13:25:20 -123.109199 13.3278 BFGS: 14 13:25:20 -125.606708 12.0520 BFGS: 15 13:25:21 -127.912016 13.4380 BFGS: 16 13:25:21 -130.153521 15.5310 BFGS: 17 13:25:21 -132.341238 17.5792 BFGS: 18 13:25:21 -134.466778 19.5844 BFGS: 19 13:25:21 -136.508983 21.4499 BFGS: 20 13:25:21 -138.427614 23.1283 BFGS: 21 13:25:21 -140.158770 24.4474 BFGS: 22 13:25:21 -141.608965 25.3352 BFGS: 23 13:25:21 -142.679021 25.3966 BFGS: 24 13:25:21 -143.340381 24.5053 BFGS: 25 13:25:21 -143.911024 24.0069 BFGS: 26 13:25:21 -144.940094 24.5012 BFGS: 27 13:25:21 -146.282911 23.1605 BFGS: 28 13:25:21 -147.866348 20.4108 BFGS: 29 13:25:22 -149.523258 16.7676 BFGS: 30 13:25:22 -151.049422 12.9617 BFGS: 31 13:25:22 -152.325342 10.3049 BFGS: 32 13:25:22 -153.313984 8.1861 BFGS: 33 13:25:22 -154.018772 6.0181 BFGS: 34 13:25:22 -154.451527 3.6740 BFGS: 35 13:25:22 -154.627955 1.2082 BFGS: 36 13:25:22 -154.633701 0.7500 BFGS: 37 13:25:22 -154.634597 0.7075 BFGS: 38 13:25:22 -154.638337 0.6255 BFGS: 39 13:25:22 -154.640962 0.3901 BFGS: 40 13:25:22 -154.642388 0.1129 BFGS: 41 13:25:22 -154.642581 0.0346 BFGS: 42 13:25:22 -154.642592 0.0031 BFGS: 43 13:25:22 -154.642592 0.0005 BFGS: 44 13:25:22 -154.642592 0.0001 BFGS: 45 13:25:22 -154.642592 0.0000 BFGS: 46 13:25:22 -154.642592 0.0000 BFGS: 47 13:25:22 -154.642592 0.0000 BFGS: 48 13:25:22 -154.642592 0.0000 Minimization converged after 48 steps. Maximum force component: 7.253791342747333e-10 eV/Angstrom Maximum stress component: 1.6217319708146312e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'Se', 'Se', 'Se', 'Se'] basis = [[0.00000000e+00 1.83947786e-33 2.50000000e-01] [5.80300178e-33 7.35791142e-33 7.50000000e-01] [3.33333333e-01 6.66666667e-01 5.69711063e-01] [6.66666667e-01 3.33333333e-01 6.97110629e-02] [6.66666667e-01 3.33333333e-01 4.30288937e-01] [3.33333333e-01 6.66666667e-01 9.30288937e-01]] cellpar = Cell([[2.901526434984509, -7.050409845555187e-17, 2.085953701265473e-18], [-1.4507632174922545, 2.512795602448684, 4.171907402530941e-18], [8.402785063796785e-18, 2.4256751092628183e-17, 11.480355442621116]]) forces = [[ 1.14445039e-30 -6.60748738e-31 3.01880120e-30] [-1.31134940e-30 9.49826311e-31 -3.01880120e-30] [ 5.31306243e-28 1.53198702e-27 7.25379134e-10] [ 5.31795019e-28 1.53147081e-27 7.25379134e-10] [-5.30066422e-28 -1.53314333e-27 -7.25379134e-10] [-5.31115501e-28 -1.53231739e-27 -7.25379134e-10]] stress = [ 1.62173197e-10 1.62173197e-10 4.91441670e-11 -2.99392991e-26 -1.03712814e-26 8.42937851e-27] energy per atom = -25.77376529509144 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0