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 16:17:52 -88.483001 27.039824 BFGS: 1 16:17:53 -93.790872 17.709637 BFGS: 2 16:17:53 -97.140829 14.705181 BFGS: 3 16:17:53 -99.747081 13.077463 BFGS: 4 16:17:53 -102.179258 11.798593 BFGS: 5 16:17:53 -104.550724 12.111248 BFGS: 6 16:17:53 -106.880652 13.060183 BFGS: 7 16:17:54 -109.180640 13.814817 BFGS: 8 16:17:54 -111.460533 14.395617 BFGS: 9 16:17:54 -113.736356 14.801419 BFGS: 10 16:17:54 -116.015694 14.879691 BFGS: 11 16:17:54 -118.318503 14.691234 BFGS: 12 16:17:55 -120.675023 14.203155 BFGS: 13 16:17:55 -123.109199 13.327796 BFGS: 14 16:17:55 -125.606708 12.051951 BFGS: 15 16:17:55 -127.912016 13.438000 BFGS: 16 16:17:56 -130.153521 15.530975 BFGS: 17 16:17:56 -132.341238 17.579225 BFGS: 18 16:17:56 -134.466778 19.584388 BFGS: 19 16:17:56 -136.508983 21.449859 BFGS: 20 16:17:56 -138.427614 23.128346 BFGS: 21 16:17:57 -140.158770 24.447351 BFGS: 22 16:17:57 -141.608965 25.335240 BFGS: 23 16:17:57 -142.679021 25.396590 BFGS: 24 16:17:57 -143.340381 24.505313 BFGS: 25 16:17:58 -143.911024 24.006895 BFGS: 26 16:17:58 -144.940094 24.501216 BFGS: 27 16:17:58 -146.282911 23.160460 BFGS: 28 16:17:59 -147.866348 20.410788 BFGS: 29 16:17:59 -149.523258 16.767569 BFGS: 30 16:17:59 -151.049422 12.961698 BFGS: 31 16:17:59 -152.325342 10.304932 BFGS: 32 16:18:00 -153.313984 8.186136 BFGS: 33 16:18:00 -154.018772 6.018140 BFGS: 34 16:18:00 -154.451527 3.674024 BFGS: 35 16:18:00 -154.627955 1.208157 BFGS: 36 16:18:01 -154.633701 0.749969 BFGS: 37 16:18:01 -154.634597 0.707470 BFGS: 38 16:18:01 -154.638337 0.625544 BFGS: 39 16:18:01 -154.640962 0.390072 BFGS: 40 16:18:02 -154.642388 0.112892 BFGS: 41 16:18:02 -154.642581 0.034638 BFGS: 42 16:18:02 -154.642592 0.003136 BFGS: 43 16:18:02 -154.642592 0.000462 BFGS: 44 16:18:03 -154.642592 0.000118 BFGS: 45 16:18:03 -154.642592 0.000009 BFGS: 46 16:18:03 -154.642592 0.000000 BFGS: 47 16:18:03 -154.642592 0.000000 BFGS: 48 16:18:04 -154.642592 0.000000 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