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 16:12:51 -32.119109 18.083755 BFGS: 1 16:12:51 -35.490934 18.880307 BFGS: 2 16:12:52 -38.882524 18.958556 BFGS: 3 16:12:52 -42.150066 17.810456 BFGS: 4 16:12:52 -45.140664 14.624730 BFGS: 5 16:12:53 -47.472045 8.096962 BFGS: 6 16:12:53 -48.389802 3.706175 BFGS: 7 16:12:53 -48.883701 5.186505 BFGS: 8 16:12:53 -49.073996 8.462129 BFGS: 9 16:12:54 -49.288917 4.903566 BFGS: 10 16:12:54 -49.494157 1.945051 BFGS: 11 16:12:54 -49.599703 1.258673 BFGS: 12 16:12:55 -49.659048 1.250176 BFGS: 13 16:12:55 -49.715681 2.127390 BFGS: 14 16:12:55 -49.778129 2.861360 BFGS: 15 16:12:56 -49.866976 3.334908 BFGS: 16 16:12:56 -49.980430 3.598400 BFGS: 17 16:12:56 -50.128611 3.620537 BFGS: 18 16:12:57 -50.303639 3.527766 BFGS: 19 16:12:57 -50.506343 3.352200 BFGS: 20 16:12:58 -50.738562 3.117335 BFGS: 21 16:12:58 -51.007193 3.548355 BFGS: 22 16:12:58 -51.314241 3.961986 BFGS: 23 16:12:59 -51.665656 4.443033 BFGS: 24 16:12:59 -52.068947 5.057083 BFGS: 25 16:12:59 -52.534163 5.748835 BFGS: 26 16:13:00 -53.074292 6.624925 BFGS: 27 16:13:00 -53.704167 7.634206 BFGS: 28 16:13:01 -54.447195 9.097209 BFGS: 29 16:13:01 -55.327713 10.536754 BFGS: 30 16:13:02 -56.377550 12.357470 BFGS: 31 16:13:02 -57.630349 14.509880 BFGS: 32 16:13:03 -59.128807 17.038865 BFGS: 33 16:13:03 -60.917381 19.856976 BFGS: 34 16:13:04 -63.033282 22.346685 BFGS: 35 16:13:04 -65.465301 23.514910 BFGS: 36 16:13:05 -68.044335 19.842118 BFGS: 37 16:13:05 -70.025190 7.467467 BFGS: 38 16:13:06 -70.071233 6.782365 BFGS: 39 16:13:06 -70.167760 3.977913 BFGS: 40 16:13:07 -70.177479 1.196903 BFGS: 41 16:13:07 -70.180956 0.409905 BFGS: 42 16:13:08 -70.181666 0.229153 BFGS: 43 16:13:08 -70.181938 0.040749 BFGS: 44 16:13:09 -70.181943 0.006834 BFGS: 45 16:13:09 -70.181943 0.000093 BFGS: 46 16:13:10 -70.181943 0.000003 BFGS: 47 16:13:10 -70.181943 0.000000 BFGS: 48 16:13:11 -70.181943 0.000000 Minimization converged after 48 steps. Maximum force component: 5.919687008377331e-10 eV/Angstrom Maximum stress component: 2.2235696290658038e-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([[2.248391367307772, 1.8374774747687782e-34, 8.408224734528229e-34], [3.082877138557685e-34, 2.248391367307775, 5.73438947680321e-18], [1.1409222698619311e-32, 9.421367001461678e-17, 2.5323959598195156]]) forces = [[ 2.21708506e-31 -2.20232320e-26 -5.91968701e-10] [ 2.21708506e-31 2.20231212e-26 5.91968701e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-2.22356963e-11 -2.22356963e-11 -4.42749115e-12 -1.57607152e-27 -4.32959162e-33 6.02115318e-49] energy per atom = -23.393981024435302 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0