element(s): ['O'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5258', '3.3934595', '0.67829089'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.33333333 0.66666667 0.67829089]] spacegroup = 194 cell = [[2.5258, 0, 0], [-1.2629, 2.1874069648787, 0], [0, 0, 8.5712]] ========================================= Step Time Energy fmax BFGS: 0 16:22:03 -11.282093 40.478586 BFGS: 1 16:22:03 -14.040263 3.900829 BFGS: 2 16:22:03 -14.328526 2.913679 BFGS: 3 16:22:03 -14.666190 3.168008 BFGS: 4 16:22:03 -14.998065 3.446445 BFGS: 5 16:22:03 -15.329771 3.752987 BFGS: 6 16:22:03 -15.663590 5.512481 BFGS: 7 16:22:03 -16.000472 7.936539 BFGS: 8 16:22:03 -16.341439 10.611967 BFGS: 9 16:22:03 -16.675741 13.693457 BFGS: 10 16:22:03 -16.987782 17.415575 BFGS: 11 16:22:03 -17.320474 21.262333 BFGS: 12 16:22:03 -17.711736 24.842889 BFGS: 13 16:22:03 -18.164270 23.308345 BFGS: 14 16:22:03 -18.644356 23.027378 BFGS: 15 16:22:03 -19.174474 24.060888 BFGS: 16 16:22:03 -19.726586 25.204425 BFGS: 17 16:22:03 -20.295301 26.724725 BFGS: 18 16:22:03 -20.867166 28.550386 BFGS: 19 16:22:03 -21.428710 30.713772 BFGS: 20 16:22:03 -21.965700 33.262048 BFGS: 21 16:22:03 -22.475872 36.221855 BFGS: 22 16:22:03 -22.930056 39.174351 BFGS: 23 16:22:03 -23.343421 41.125692 BFGS: 24 16:22:03 -23.869107 40.713484 BFGS: 25 16:22:03 -24.375361 41.471632 BFGS: 26 16:22:03 -24.927398 41.676709 BFGS: 27 16:22:03 -25.495939 42.105667 BFGS: 28 16:22:04 -26.075498 42.712983 BFGS: 29 16:22:04 -26.692868 42.986999 BFGS: 30 16:22:04 -27.320289 43.543794 BFGS: 31 16:22:04 -27.981625 43.888691 BFGS: 32 16:22:04 -28.653696 44.502020 BFGS: 33 16:22:04 -29.365737 44.841256 BFGS: 34 16:22:04 -30.081074 45.617332 BFGS: 35 16:22:04 -30.837492 46.142509 BFGS: 36 16:22:04 -31.603110 46.989215 BFGS: 37 16:22:04 -32.442267 47.173291 BFGS: 38 16:22:04 -33.246689 48.617626 BFGS: 39 16:22:04 -34.080491 50.791697 BFGS: 40 16:22:04 -35.020935 52.627482 BFGS: 41 16:22:04 -36.070101 54.359506 BFGS: 42 16:22:04 -37.249173 55.922156 BFGS: 43 16:22:04 -38.557694 57.553883 BFGS: 44 16:22:04 -40.066207 58.910174 BFGS: 45 16:22:04 -41.861818 59.361292 BFGS: 46 16:22:04 -43.966974 58.851276 BFGS: 47 16:22:04 -46.361654 57.638412 BFGS: 48 16:22:04 -49.077094 55.549949 BFGS: 49 16:22:04 -52.190715 51.326857 BFGS: 50 16:22:05 -55.366513 47.950953 BFGS: 51 16:22:05 -59.363608 37.449782 BFGS: 52 16:22:05 -62.451742 32.922131 BFGS: 53 16:22:05 -65.640077 20.396526 BFGS: 54 16:22:05 -66.688522 13.477366 BFGS: 55 16:22:05 -67.053673 12.826142 BFGS: 56 16:22:05 -67.135345 12.383142 BFGS: 57 16:22:05 -68.214484 15.700132 BFGS: 58 16:22:05 -69.309872 28.330788 BFGS: 59 16:22:05 -70.471847 41.512805 BFGS: 60 16:22:05 -72.230709 42.551026 BFGS: 61 16:22:05 -73.633647 40.046589 BFGS: 62 16:22:05 -76.638916 41.128856 BFGS: 63 16:22:05 -80.087483 39.200727 BFGS: 64 16:22:05 -83.840117 36.240767 BFGS: 65 16:22:05 -87.890764 33.219269 BFGS: 66 16:22:06 -92.253925 31.907630 BFGS: 67 16:22:06 -96.969153 37.021467 BFGS: 68 16:22:06 -102.065383 42.087167 BFGS: 69 16:22:06 -107.564024 46.938146 BFGS: 70 16:22:06 -113.456840 51.511163 BFGS: 71 16:22:06 -119.707903 55.196910 BFGS: 72 16:22:06 -126.224436 57.637679 BFGS: 73 16:22:06 -132.848119 57.877939 BFGS: 74 16:22:06 -139.295571 54.471103 BFGS: 75 16:22:06 -145.189676 45.984772 BFGS: 76 16:22:06 -149.758164 28.654313 BFGS: 77 16:22:07 -151.833787 5.364727 BFGS: 78 16:22:07 -151.848278 2.016958 BFGS: 79 16:22:07 -151.857880 0.772009 BFGS: 80 16:22:07 -151.858649 0.137863 BFGS: 81 16:22:07 -151.858670 0.014290 BFGS: 82 16:22:07 -151.858670 0.000279 BFGS: 83 16:22:07 -151.858670 0.000001 BFGS: 84 16:22:07 -151.858670 0.000000 Minimization converged after 84 steps. Maximum force component: 9.859523857954308e-09 eV/Angstrom Maximum stress component: 2.329987117876968e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[0.33333333 0.66666667 0.6149002 ] [0.66666666 0.33333334 0.1149002 ] [0.66666666 0.33333334 0.3850998 ] [0.33333333 0.66666667 0.8850998 ]] cellpar = Cell([[1.2785456056944744, 1.0911801913348349e-16, -1.5033975566085936e-17], [-0.6392728028472372, 1.1072529744283752, -3.0067951132171994e-17], [4.291029812651881e-23, 1.2387136172341384e-22, 4.60290868627898]]) forces = [[-5.80481699e-31 1.42995975e-30 9.85952386e-09] [-1.25287813e-30 2.65334972e-31 9.85952386e-09] [-7.64311159e-31 8.99289807e-31 -9.85952386e-09] [-1.43670759e-30 -2.65334972e-31 -9.85952386e-09]] stress = [ 2.32998712e-09 2.32998712e-09 -1.36354079e-09 6.88786756e-30 2.38602732e-30 7.57168064e-26] energy per atom = -37.96466756048421 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0