element(s): ['Ag', 'O'] AFLOW prototype label: AB_mC8_15_a_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.2581', '0.74947224', '1.3952188', '129.9279', '0.70769884'] Parameter values for parameter set 1: ['5.2912', '0.73790445', '1.3286211', '128.0914', '0.67439988'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag', 'O'] representative atom coordinates = [[0. 0. 0. ] [0. 0.70769884 0.25 ]] spacegroup = 15 cell = [[5.2581, 0, 0], [0, 3.9408, 0], [-4.7085428035197, 0, 5.6257848436838]] ========================================= Step Time Energy fmax BFGS: 0 13:27:11 -81.440527 11.662022 BFGS: 1 13:27:11 -83.034558 11.300499 BFGS: 2 13:27:12 -84.637624 10.859224 BFGS: 3 13:27:13 -86.106768 10.471335 BFGS: 4 13:27:14 -87.440407 10.366089 BFGS: 5 13:27:15 -88.649094 10.259309 BFGS: 6 13:27:16 -89.747178 10.143947 BFGS: 7 13:27:17 -90.751149 10.037871 BFGS: 8 13:27:17 -91.680677 9.934945 BFGS: 9 13:27:17 -92.550815 9.845871 BFGS: 10 13:27:17 -93.377542 9.785483 BFGS: 11 13:27:17 -94.175172 9.728569 BFGS: 12 13:27:18 -94.954776 9.688848 BFGS: 13 13:27:18 -95.726185 9.669685 BFGS: 14 13:27:18 -96.495970 9.643770 BFGS: 15 13:27:18 -97.266657 9.617440 BFGS: 16 13:27:18 -98.033182 9.584082 BFGS: 17 13:27:18 -98.802634 9.540723 BFGS: 18 13:27:18 -99.584566 9.488883 BFGS: 19 13:27:18 -100.393153 9.452449 BFGS: 20 13:27:18 -101.247412 9.429483 BFGS: 21 13:27:18 -102.173586 9.415786 BFGS: 22 13:27:18 -103.209712 9.442498 BFGS: 23 13:27:18 -104.389754 9.536334 BFGS: 24 13:27:18 -105.727796 9.668668 BFGS: 25 13:27:18 -107.240010 9.857419 BFGS: 26 13:27:18 -108.923826 10.123727 BFGS: 27 13:27:18 -110.762771 10.430508 BFGS: 28 13:27:18 -112.752878 10.751760 BFGS: 29 13:27:18 -114.887278 11.076009 BFGS: 30 13:27:18 -117.155669 11.388094 BFGS: 31 13:27:18 -119.535632 11.658675 BFGS: 32 13:27:18 -121.996942 11.792000 BFGS: 33 13:27:18 -124.516138 11.797793 BFGS: 34 13:27:19 -126.977864 11.557298 BFGS: 35 13:27:19 -129.300757 11.046922 BFGS: 36 13:27:19 -131.424844 10.176593 BFGS: 37 13:27:19 -133.275908 8.891426 BFGS: 38 13:27:19 -134.781483 7.128991 BFGS: 39 13:27:19 -135.863969 4.817737 BFGS: 40 13:27:19 -136.463482 3.590978 BFGS: 41 13:27:19 -136.610785 3.457245 BFGS: 42 13:27:19 -136.656479 3.093110 BFGS: 43 13:27:20 -136.763761 2.253795 BFGS: 44 13:27:20 -136.846843 1.574950 BFGS: 45 13:27:20 -136.910304 1.047149 BFGS: 46 13:27:20 -136.955101 0.808661 BFGS: 47 13:27:20 -136.981229 0.603877 BFGS: 48 13:27:20 -136.988889 0.526980 BFGS: 49 13:27:20 -136.993682 0.519869 BFGS: 50 13:27:20 -137.001448 0.521498 BFGS: 51 13:27:21 -137.005537 0.451598 BFGS: 52 13:27:21 -137.008748 0.274882 BFGS: 53 13:27:21 -137.010059 0.127370 BFGS: 54 13:27:21 -137.010348 0.030151 BFGS: 55 13:27:21 -137.010374 0.003980 BFGS: 56 13:27:21 -137.010375 0.000567 BFGS: 57 13:27:21 -137.010375 0.000050 BFGS: 58 13:27:21 -137.010375 0.000007 BFGS: 59 13:27:21 -137.010375 0.000001 BFGS: 60 13:27:21 -137.010375 0.000000 BFGS: 61 13:27:21 -137.010375 0.000000 BFGS: 62 13:27:21 -137.010375 0.000000 Minimization converged after 62 steps. Maximum force component: 1.6856903073110639e-09 eV/Angstrom Maximum stress component: 2.389851948859855e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag', 'O', 'O', 'O', 'O'] basis = [[1.15555797e-32 2.99293480e-33 6.54816181e-33] [1.00000000e+00 1.75404146e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.16502966e-17] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 3.69472181e-12 2.50000000e-01] [1.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 1.00000000e+00 7.50000000e-01]] cellpar = Cell([[4.98782100951061, 1.622690962703681e-17, 0.5737388331101047], [1.6200384938996232e-17, 2.898708601603296, 2.0650698624887136e-17], [-3.866140165689989, 1.3017607468310364e-17, 4.320070190164336]]) forces = [[ 3.93469700e-30 1.28007746e-47 4.52600135e-31] [-7.86939399e-30 -2.56015492e-47 -9.05200270e-31] [ 8.84850166e-31 2.30698562e-47 3.86053462e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.42713355e-27 -1.68569031e-09 -1.20022155e-26] [-9.42713355e-27 -1.68569031e-09 -1.20022155e-26] [ 9.42236227e-27 1.68569031e-09 1.20054254e-26] [ 9.42408370e-27 1.68569031e-09 1.20056234e-26]] stress = [-4.57497163e-11 -2.38985195e-10 -6.59159375e-11 1.79974065e-26 1.43746535e-10 -4.14345496e-26] energy per atom = -17.126296910601987 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag', 'O'] representative atom coordinates = [[0. 0. 0. ] [0. 0.67439988 0.25 ]] spacegroup = 15 cell = [[5.2912, 0, 0], [0, 3.9044, 0], [-4.3369317865007, 0, 5.5328042328678]] ========================================= Step Time Energy fmax BFGS: 0 13:27:25 -83.090929 12.259739 BFGS: 1 13:27:25 -84.796976 11.966643 BFGS: 2 13:27:25 -86.512788 11.616067 BFGS: 3 13:27:25 -88.132079 11.272378 BFGS: 4 13:27:25 -89.636510 11.251787 BFGS: 5 13:27:25 -91.038424 11.237188 BFGS: 6 13:27:25 -92.354666 11.217140 BFGS: 7 13:27:26 -93.602225 11.194858 BFGS: 8 13:27:26 -94.796622 11.189925 BFGS: 9 13:27:26 -95.952973 11.183422 BFGS: 10 13:27:26 -97.086322 11.194855 BFGS: 11 13:27:26 -98.207318 11.195333 BFGS: 12 13:27:26 -99.322700 11.197686 BFGS: 13 13:27:26 -100.437332 11.197672 BFGS: 14 13:27:26 -101.554249 11.203979 BFGS: 15 13:27:26 -102.618805 11.074255 BFGS: 16 13:27:26 -103.544300 10.801443 BFGS: 17 13:27:26 -104.449509 10.694177 BFGS: 18 13:27:26 -105.236583 10.554958 BFGS: 19 13:27:26 -105.924353 10.461624 BFGS: 20 13:27:27 -106.545709 10.360193 BFGS: 21 13:27:27 -107.131390 10.309014 BFGS: 22 13:27:27 -107.691847 10.255891 BFGS: 23 13:27:27 -108.240505 10.225548 BFGS: 24 13:27:27 -108.780012 10.185249 BFGS: 25 13:27:27 -109.317505 10.155465 BFGS: 26 13:27:27 -109.852290 10.124854 BFGS: 27 13:27:27 -110.387071 10.063763 BFGS: 28 13:27:27 -110.930130 9.997873 BFGS: 29 13:27:27 -111.478922 9.909206 BFGS: 30 13:27:27 -112.041147 9.811718 BFGS: 31 13:27:27 -112.615854 10.159988 BFGS: 32 13:27:27 -113.207045 10.773249 BFGS: 33 13:27:27 -113.815823 11.410718 BFGS: 34 13:27:27 -114.438448 12.086596 BFGS: 35 13:27:27 -115.081231 12.794189 BFGS: 36 13:27:27 -115.737034 13.519890 BFGS: 37 13:27:27 -116.410567 14.298643 BFGS: 38 13:27:27 -117.100799 15.112597 BFGS: 39 13:27:27 -117.806038 15.966125 BFGS: 40 13:27:27 -118.521973 16.857757 BFGS: 41 13:27:27 -119.247798 17.783883 BFGS: 42 13:27:27 -119.978076 18.753424 BFGS: 43 13:27:27 -120.711167 19.761305 BFGS: 44 13:27:28 -121.444371 20.805749 BFGS: 45 13:27:28 -122.179229 21.904668 BFGS: 46 13:27:28 -122.915202 23.044530 BFGS: 47 13:27:28 -123.653495 24.224867 BFGS: 48 13:27:28 -124.399221 25.431589 BFGS: 49 13:27:28 -125.168905 26.625211 BFGS: 50 13:27:28 -125.849778 27.422879 BFGS: 51 13:27:28 -126.496177 27.564133 BFGS: 52 13:27:28 -127.263178 26.808957 BFGS: 53 13:27:29 -128.309448 24.883411 BFGS: 54 13:27:29 -129.391480 22.475839 BFGS: 55 13:27:29 -130.501697 19.866024 BFGS: 56 13:27:30 -131.606322 17.139202 BFGS: 57 13:27:30 -132.660835 14.872914 BFGS: 58 13:27:30 -133.618595 12.638509 BFGS: 59 13:27:30 -134.448318 10.398694 BFGS: 60 13:27:31 -135.131454 8.217864 BFGS: 61 13:27:31 -135.659725 6.116082 BFGS: 62 13:27:31 -136.026909 4.144646 BFGS: 63 13:27:31 -136.243085 2.348172 BFGS: 64 13:27:32 -136.333181 2.593806 BFGS: 65 13:27:32 -136.396311 2.859199 BFGS: 66 13:27:32 -136.471311 2.978172 BFGS: 67 13:27:32 -136.536603 2.860991 BFGS: 68 13:27:32 -136.594537 2.567831 BFGS: 69 13:27:32 -136.643443 2.348578 BFGS: 70 13:27:32 -136.679959 2.207734 BFGS: 71 13:27:32 -136.702520 1.988073 BFGS: 72 13:27:32 -136.711280 1.835527 BFGS: 73 13:27:32 -136.718001 1.711860 BFGS: 74 13:27:32 -136.732185 1.504486 BFGS: 75 13:27:32 -136.754505 1.326260 BFGS: 76 13:27:32 -136.780172 1.312271 BFGS: 77 13:27:32 -136.807765 1.260758 BFGS: 78 13:27:33 -136.835946 1.183463 BFGS: 79 13:27:33 -136.863944 1.090586 BFGS: 80 13:27:33 -136.889835 0.996664 BFGS: 81 13:27:33 -136.913597 0.896482 BFGS: 82 13:27:33 -136.934814 0.795405 BFGS: 83 13:27:33 -136.953317 0.688276 BFGS: 84 13:27:33 -136.969047 0.567557 BFGS: 85 13:27:33 -136.982043 0.453497 BFGS: 86 13:27:33 -136.992378 0.344410 BFGS: 87 13:27:33 -137.000166 0.277906 BFGS: 88 13:27:33 -137.005554 0.227589 BFGS: 89 13:27:33 -137.008735 0.172567 BFGS: 90 13:27:33 -137.009995 0.138641 BFGS: 91 13:27:33 -137.010166 0.105254 BFGS: 92 13:27:33 -137.010338 0.027930 BFGS: 93 13:27:33 -137.010365 0.011530 BFGS: 94 13:27:33 -137.010374 0.006572 BFGS: 95 13:27:33 -137.010375 0.002009 BFGS: 96 13:27:33 -137.010375 0.000167 BFGS: 97 13:27:33 -137.010375 0.000031 BFGS: 98 13:27:33 -137.010375 0.000010 BFGS: 99 13:27:33 -137.010375 0.000003 BFGS: 100 13:27:33 -137.010375 0.000000 BFGS: 101 13:27:33 -137.010375 0.000000 BFGS: 102 13:27:33 -137.010375 0.000000 Minimization converged after 102 steps. Maximum force component: 5.469902553090991e-10 eV/Angstrom Maximum stress component: 4.837670455040506e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 6.90825545e-32 6.44885605e-33] [1.00000000e+00 2.23241640e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.00000000e+00 2.50000000e-01] [1.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 1.19926291e-12 7.50000000e-01]] cellpar = Cell([[5.01097735230026, 5.88984769915198e-18, -0.3124750320186624], [1.296862365479978e-17, 2.8987086017022103, 3.115632329061959e-17], [-3.0460472826931433, 3.4853014195321886e-17, 4.932711442829819]]) forces = [[-4.12353435e-29 -1.14333895e-30 1.75368875e-29] [-3.27473440e-29 -1.14333895e-30 -5.44070273e-30] [-1.94162179e-29 2.26561881e-47 6.82283217e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.43929099e-27 5.46990255e-10 5.87973358e-27] [ 2.44719692e-27 5.46990255e-10 5.87924058e-27] [-2.44719692e-27 -5.46990255e-10 -5.87924058e-27] [-2.44959983e-27 -5.46990255e-10 -5.87534935e-27]] stress = [-4.83767046e-10 -6.81526381e-11 -3.94232908e-10 1.35799913e-28 -1.50992365e-10 1.88011701e-27] energy per atom = -17.126296910602036 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_mC8_15_a_e, while relaxed is AB_cF8_225_a_b. Skipping parameter set 0. Prototype label changed during relaxation: test template prototype is AB_mC8_15_a_e, while relaxed is AB_cF8_225_a_b. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.