element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP3_123_h_a 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: ['2.4116', '2.3361254', '0.80662489'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.5 0.5 0.80662489] [0. 0. 0. ]] spacegroup = 123 cell = [[2.4116, 0, 0], [0, 2.4116, 0], [0, 0, 5.6338]] ========================================= Step Time Energy fmax BFGS: 0 17:25:41 -32.119109 18.083755 BFGS: 1 17:25:42 -35.490934 18.880307 BFGS: 2 17:25:42 -38.882524 18.958556 BFGS: 3 17:25:42 -42.150066 17.810456 BFGS: 4 17:25:43 -45.140664 14.624730 BFGS: 5 17:25:43 -47.472045 8.096962 BFGS: 6 17:25:44 -48.389802 3.706175 BFGS: 7 17:25:44 -48.883701 5.186505 BFGS: 8 17:25:44 -49.073996 8.462129 BFGS: 9 17:25:45 -49.288917 4.903566 BFGS: 10 17:25:45 -49.494157 1.945051 BFGS: 11 17:25:46 -49.599703 1.258673 BFGS: 12 17:25:46 -49.659048 1.250176 BFGS: 13 17:25:47 -49.715681 2.127390 BFGS: 14 17:25:47 -49.778129 2.861360 BFGS: 15 17:25:48 -49.866976 3.334908 BFGS: 16 17:25:48 -49.980430 3.598400 BFGS: 17 17:25:49 -50.128611 3.620537 BFGS: 18 17:25:49 -50.303639 3.527766 BFGS: 19 17:25:50 -50.506343 3.352200 BFGS: 20 17:25:50 -50.738562 3.117335 BFGS: 21 17:25:50 -51.007193 3.548355 BFGS: 22 17:25:51 -51.314241 3.961986 BFGS: 23 17:25:51 -51.665656 4.443033 BFGS: 24 17:25:51 -52.068947 5.057083 BFGS: 25 17:25:52 -52.534163 5.748835 BFGS: 26 17:25:52 -53.074292 6.624925 BFGS: 27 17:25:53 -53.704167 7.634206 BFGS: 28 17:25:53 -54.447195 9.097209 BFGS: 29 17:25:53 -55.327713 10.536754 BFGS: 30 17:25:54 -56.377550 12.357470 BFGS: 31 17:25:54 -57.630349 14.509880 BFGS: 32 17:25:54 -59.128807 17.038865 BFGS: 33 17:25:55 -60.917381 19.856976 BFGS: 34 17:25:55 -63.033282 22.346685 BFGS: 35 17:25:56 -65.465301 23.514910 BFGS: 36 17:25:56 -68.044335 19.842118 BFGS: 37 17:25:56 -70.025190 7.467467 BFGS: 38 17:25:57 -70.071233 6.782365 BFGS: 39 17:25:57 -70.167760 3.977913 BFGS: 40 17:25:58 -70.177479 1.196903 BFGS: 41 17:25:58 -70.180956 0.409905 BFGS: 42 17:25:59 -70.181666 0.229153 BFGS: 43 17:25:59 -70.181938 0.040749 BFGS: 44 17:26:00 -70.181943 0.006834 BFGS: 45 17:26:00 -70.181943 0.000093 BFGS: 46 17:26:01 -70.181943 0.000003 BFGS: 47 17:26:01 -70.181943 0.000000 BFGS: 48 17:26:02 -70.181943 0.000000 Minimization converged after 48 steps. Maximum force component: 5.920616923701765e-10 eV/Angstrom Maximum stress component: 2.225120495573665e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'Si'] basis = [[0.5 0.5 0.74649081] [0.5 0.5 0.25350919] [0. 0. 0. ]] cellpar = Cell([[2.2483913673077733, -5.807526590761634e-34, 2.6363763151209e-32], [-4.490569391664458e-34, 2.2483913673077733, 1.9210916310355292e-17], [-1.6629478141988997e-32, 7.480415642940245e-17, 2.5323959598195156]]) forces = [[ 3.88789002e-42 -1.74888430e-26 -5.92061692e-10] [-3.88789002e-42 1.74883996e-26 5.92061692e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-2.22512050e-11 -2.22512050e-11 -4.43548634e-12 5.15204201e-27 -1.73183665e-32 7.22538381e-48] energy per atom = -23.39398102443528 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0