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 18:37:42 -32.119109 18.0838 BFGS: 1 18:37:42 -35.490934 18.8803 BFGS: 2 18:37:42 -38.882524 18.9586 BFGS: 3 18:37:42 -42.150066 17.8105 BFGS: 4 18:37:42 -45.140664 14.6247 BFGS: 5 18:37:42 -47.472045 8.0970 BFGS: 6 18:37:42 -48.389802 3.7062 BFGS: 7 18:37:42 -48.883701 5.1865 BFGS: 8 18:37:42 -49.073996 8.4621 BFGS: 9 18:37:42 -49.288917 4.9036 BFGS: 10 18:37:42 -49.494157 1.9451 BFGS: 11 18:37:42 -49.599703 1.2587 BFGS: 12 18:37:42 -49.659048 1.2502 BFGS: 13 18:37:42 -49.715681 2.1274 BFGS: 14 18:37:42 -49.778129 2.8614 BFGS: 15 18:37:42 -49.866976 3.3349 BFGS: 16 18:37:42 -49.980430 3.5984 BFGS: 17 18:37:42 -50.128611 3.6205 BFGS: 18 18:37:42 -50.303639 3.5278 BFGS: 19 18:37:42 -50.506343 3.3522 BFGS: 20 18:37:43 -50.738562 3.1173 BFGS: 21 18:37:43 -51.007193 3.5484 BFGS: 22 18:37:43 -51.314241 3.9620 BFGS: 23 18:37:43 -51.665656 4.4430 BFGS: 24 18:37:43 -52.068947 5.0571 BFGS: 25 18:37:43 -52.534163 5.7488 BFGS: 26 18:37:43 -53.074292 6.6249 BFGS: 27 18:37:43 -53.704167 7.6342 BFGS: 28 18:37:43 -54.447195 9.0972 BFGS: 29 18:37:43 -55.327713 10.5368 BFGS: 30 18:37:43 -56.377550 12.3575 BFGS: 31 18:37:43 -57.630349 14.5099 BFGS: 32 18:37:43 -59.128807 17.0389 BFGS: 33 18:37:43 -60.917381 19.8570 BFGS: 34 18:37:43 -63.033282 22.3467 BFGS: 35 18:37:43 -65.465301 23.5149 BFGS: 36 18:37:43 -68.044335 19.8421 BFGS: 37 18:37:43 -70.025190 7.4675 BFGS: 38 18:37:43 -70.071233 6.7824 BFGS: 39 18:37:43 -70.167760 3.9779 BFGS: 40 18:37:43 -70.177479 1.1969 BFGS: 41 18:37:43 -70.180956 0.4099 BFGS: 42 18:37:43 -70.181666 0.2292 BFGS: 43 18:37:43 -70.181938 0.0407 BFGS: 44 18:37:43 -70.181943 0.0068 BFGS: 45 18:37:43 -70.181943 0.0001 BFGS: 46 18:37:43 -70.181943 0.0000 BFGS: 47 18:37:43 -70.181943 0.0000 BFGS: 48 18:37:43 -70.181943 0.0000 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