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 10:48:56 -81.440527 11.662022 BFGS: 1 10:48:56 -83.034558 11.300499 BFGS: 2 10:48:57 -84.637624 10.859224 BFGS: 3 10:48:57 -86.106768 10.471335 BFGS: 4 10:48:57 -87.440407 10.366089 BFGS: 5 10:48:57 -88.649094 10.259309 BFGS: 6 10:48:57 -89.747178 10.143947 BFGS: 7 10:48:57 -90.751149 10.037871 BFGS: 8 10:48:58 -91.680677 9.934945 BFGS: 9 10:48:58 -92.550815 9.845871 BFGS: 10 10:48:58 -93.377542 9.785483 BFGS: 11 10:48:58 -94.175172 9.728569 BFGS: 12 10:48:58 -94.954776 9.688848 BFGS: 13 10:48:58 -95.726185 9.669685 BFGS: 14 10:48:59 -96.495970 9.643770 BFGS: 15 10:48:59 -97.266657 9.617440 BFGS: 16 10:48:59 -98.033182 9.584082 BFGS: 17 10:48:59 -98.802634 9.540723 BFGS: 18 10:48:59 -99.584566 9.488883 BFGS: 19 10:48:59 -100.393153 9.452449 BFGS: 20 10:48:59 -101.247412 9.429483 BFGS: 21 10:48:59 -102.173586 9.415786 BFGS: 22 10:48:59 -103.209712 9.442498 BFGS: 23 10:48:59 -104.389754 9.536334 BFGS: 24 10:48:59 -105.727796 9.668668 BFGS: 25 10:48:59 -107.240010 9.857419 BFGS: 26 10:48:59 -108.923826 10.123727 BFGS: 27 10:48:59 -110.762771 10.430508 BFGS: 28 10:48:59 -112.752878 10.751760 BFGS: 29 10:49:00 -114.887278 11.076009 BFGS: 30 10:49:00 -117.155669 11.388094 BFGS: 31 10:49:00 -119.535632 11.658675 BFGS: 32 10:49:00 -121.996942 11.792000 BFGS: 33 10:49:00 -124.516138 11.797793 BFGS: 34 10:49:00 -126.977864 11.557298 BFGS: 35 10:49:00 -129.300757 11.046922 BFGS: 36 10:49:01 -131.424844 10.176593 BFGS: 37 10:49:01 -133.275908 8.891426 BFGS: 38 10:49:01 -134.781483 7.128991 BFGS: 39 10:49:01 -135.863969 4.817737 BFGS: 40 10:49:01 -136.463482 3.590978 BFGS: 41 10:49:01 -136.610785 3.457245 BFGS: 42 10:49:01 -136.656479 3.093110 BFGS: 43 10:49:01 -136.763761 2.253795 BFGS: 44 10:49:01 -136.846843 1.574950 BFGS: 45 10:49:01 -136.910304 1.047149 BFGS: 46 10:49:01 -136.955101 0.808661 BFGS: 47 10:49:02 -136.981229 0.603877 BFGS: 48 10:49:02 -136.988889 0.526980 BFGS: 49 10:49:02 -136.993682 0.519869 BFGS: 50 10:49:02 -137.001448 0.521498 BFGS: 51 10:49:02 -137.005537 0.451598 BFGS: 52 10:49:02 -137.008748 0.274882 BFGS: 53 10:49:02 -137.010059 0.127370 BFGS: 54 10:49:02 -137.010348 0.030151 BFGS: 55 10:49:02 -137.010374 0.003980 BFGS: 56 10:49:03 -137.010375 0.000567 BFGS: 57 10:49:03 -137.010375 0.000050 BFGS: 58 10:49:03 -137.010375 0.000007 BFGS: 59 10:49:03 -137.010375 0.000001 BFGS: 60 10:49:03 -137.010375 0.000000 BFGS: 61 10:49:03 -137.010375 0.000000 BFGS: 62 10:49:04 -137.010375 0.000000 Minimization converged after 62 steps. Maximum force component: 1.6856850277614797e-09 eV/Angstrom Maximum stress component: 2.389847827246951e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag', 'O', 'O', 'O', 'O'] basis = [[2.90215621e-32 0.00000000e+00 1.00531118e-32] [5.78725632e-16 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.33005932e-17] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.35253519e-16 5.00000000e-01 2.50000000e-01] [5.00000000e-01 3.69443749e-12 2.50000000e-01] [1.15882461e-15 5.00000000e-01 7.50000000e-01] [5.00000000e-01 1.00000000e+00 7.50000000e-01]] cellpar = Cell([[4.987821009509746, -1.403808734702386e-17, 0.5737388331176164], [-1.3700014223990152e-17, 2.898708601603296, 4.179521451425788e-18], [-3.8661401656964958, 2.1140448618699118e-17, 4.320070190158514]]) forces = [[ 3.04984683e-30 -4.57335578e-30 -3.40793448e-30] [ 6.09969366e-30 -3.33537469e-47 -6.81586896e-30] [ 3.04984683e-30 -2.85834736e-30 -3.40793448e-30] [-1.62111084e-47 3.43001684e-30 4.94559161e-48] [ 7.96696461e-27 -1.68568503e-09 -2.43051569e-27] [ 7.96696461e-27 -1.68568503e-09 -2.43051569e-27] [-7.96543969e-27 1.68568503e-09 2.42881172e-27] [-7.96696461e-27 1.68568503e-09 2.43051569e-27]] stress = [-4.57522267e-11 -2.38984783e-10 -6.59171872e-11 -1.81548608e-26 1.43743783e-10 4.14388197e-26] energy per atom = -17.126296910601994 =============================================== ==== 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 10:49:07 -83.090929 12.259739 BFGS: 1 10:49:07 -84.796976 11.966643 BFGS: 2 10:49:07 -86.512788 11.616067 BFGS: 3 10:49:07 -88.132079 11.272378 BFGS: 4 10:49:07 -89.636510 11.251787 BFGS: 5 10:49:07 -91.038424 11.237188 BFGS: 6 10:49:08 -92.354666 11.217140 BFGS: 7 10:49:08 -93.602225 11.194858 BFGS: 8 10:49:08 -94.796622 11.189925 BFGS: 9 10:49:08 -95.952973 11.183422 BFGS: 10 10:49:08 -97.086322 11.194855 BFGS: 11 10:49:08 -98.207318 11.195333 BFGS: 12 10:49:08 -99.322700 11.197686 BFGS: 13 10:49:08 -100.437332 11.197672 BFGS: 14 10:49:08 -101.554249 11.203979 BFGS: 15 10:49:08 -102.618805 11.074255 BFGS: 16 10:49:08 -103.544300 10.801443 BFGS: 17 10:49:08 -104.449509 10.694177 BFGS: 18 10:49:08 -105.236583 10.554958 BFGS: 19 10:49:08 -105.924353 10.461624 BFGS: 20 10:49:08 -106.545709 10.360193 BFGS: 21 10:49:08 -107.131390 10.309014 BFGS: 22 10:49:09 -107.691847 10.255891 BFGS: 23 10:49:09 -108.240505 10.225548 BFGS: 24 10:49:09 -108.780012 10.185249 BFGS: 25 10:49:09 -109.317505 10.155465 BFGS: 26 10:49:09 -109.852290 10.124854 BFGS: 27 10:49:09 -110.387071 10.063763 BFGS: 28 10:49:09 -110.930130 9.997873 BFGS: 29 10:49:09 -111.478922 9.909206 BFGS: 30 10:49:09 -112.041147 9.811718 BFGS: 31 10:49:09 -112.615854 10.159988 BFGS: 32 10:49:09 -113.207045 10.773249 BFGS: 33 10:49:09 -113.815823 11.410718 BFGS: 34 10:49:09 -114.438448 12.086596 BFGS: 35 10:49:09 -115.081231 12.794189 BFGS: 36 10:49:09 -115.737034 13.519890 BFGS: 37 10:49:09 -116.410567 14.298643 BFGS: 38 10:49:09 -117.100799 15.112597 BFGS: 39 10:49:09 -117.806038 15.966125 BFGS: 40 10:49:09 -118.521973 16.857757 BFGS: 41 10:49:09 -119.247798 17.783883 BFGS: 42 10:49:10 -119.978076 18.753424 BFGS: 43 10:49:10 -120.711167 19.761305 BFGS: 44 10:49:10 -121.444371 20.805749 BFGS: 45 10:49:10 -122.179229 21.904668 BFGS: 46 10:49:10 -122.915202 23.044530 BFGS: 47 10:49:10 -123.653495 24.224867 BFGS: 48 10:49:10 -124.399221 25.431589 BFGS: 49 10:49:10 -125.168905 26.625211 BFGS: 50 10:49:10 -125.849778 27.422879 BFGS: 51 10:49:10 -126.496177 27.564133 BFGS: 52 10:49:10 -127.263178 26.808957 BFGS: 53 10:49:11 -128.309448 24.883411 BFGS: 54 10:49:11 -129.391480 22.475839 BFGS: 55 10:49:11 -130.501697 19.866024 BFGS: 56 10:49:11 -131.606322 17.139202 BFGS: 57 10:49:11 -132.660835 14.872914 BFGS: 58 10:49:11 -133.618595 12.638509 BFGS: 59 10:49:11 -134.448318 10.398694 BFGS: 60 10:49:11 -135.131454 8.217864 BFGS: 61 10:49:11 -135.659725 6.116082 BFGS: 62 10:49:12 -136.026909 4.144646 BFGS: 63 10:49:12 -136.243085 2.348172 BFGS: 64 10:49:12 -136.333181 2.593806 BFGS: 65 10:49:12 -136.396311 2.859199 BFGS: 66 10:49:12 -136.471311 2.978172 BFGS: 67 10:49:12 -136.536603 2.860991 BFGS: 68 10:49:12 -136.594537 2.567831 BFGS: 69 10:49:12 -136.643443 2.348578 BFGS: 70 10:49:12 -136.679959 2.207734 BFGS: 71 10:49:13 -136.702520 1.988073 BFGS: 72 10:49:13 -136.711280 1.835527 BFGS: 73 10:49:13 -136.718001 1.711860 BFGS: 74 10:49:13 -136.732185 1.504486 BFGS: 75 10:49:13 -136.754505 1.326260 BFGS: 76 10:49:13 -136.780172 1.312271 BFGS: 77 10:49:13 -136.807765 1.260758 BFGS: 78 10:49:13 -136.835946 1.183463 BFGS: 79 10:49:13 -136.863944 1.090586 BFGS: 80 10:49:13 -136.889835 0.996664 BFGS: 81 10:49:14 -136.913597 0.896482 BFGS: 82 10:49:14 -136.934814 0.795405 BFGS: 83 10:49:14 -136.953317 0.688276 BFGS: 84 10:49:14 -136.969047 0.567557 BFGS: 85 10:49:14 -136.982043 0.453497 BFGS: 86 10:49:14 -136.992378 0.344410 BFGS: 87 10:49:14 -137.000166 0.277906 BFGS: 88 10:49:15 -137.005554 0.227589 BFGS: 89 10:49:15 -137.008735 0.172567 BFGS: 90 10:49:15 -137.009995 0.138641 BFGS: 91 10:49:15 -137.010166 0.105254 BFGS: 92 10:49:15 -137.010338 0.027930 BFGS: 93 10:49:15 -137.010365 0.011530 BFGS: 94 10:49:15 -137.010374 0.006572 BFGS: 95 10:49:15 -137.010375 0.002009 BFGS: 96 10:49:15 -137.010375 0.000167 BFGS: 97 10:49:16 -137.010375 0.000031 BFGS: 98 10:49:16 -137.010375 0.000010 BFGS: 99 10:49:16 -137.010375 0.000003 BFGS: 100 10:49:16 -137.010375 0.000000 BFGS: 101 10:49:16 -137.010375 0.000000 BFGS: 102 10:49:16 -137.010375 0.000000 Minimization converged after 102 steps. Maximum force component: 5.470268986862339e-10 eV/Angstrom Maximum stress component: 4.837717021611305e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag', 'O', 'O', 'O', 'O'] basis = [[2.23430761e-32 0.00000000e+00 0.00000000e+00] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.85219200e-18] [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 1.19859678e-12 7.50000000e-01]] cellpar = Cell([[5.010977352476403, 2.3616198035028127e-17, -0.3124750291939495], [-2.6985551107714936e-18, 2.89870860170221, 1.8397032506720924e-17], [-3.0460472854737395, 6.625216858638972e-18, 4.932711441112748]]) forces = [[ 2.40290762e-30 2.28667789e-30 -3.89122321e-30] [-2.12878463e-48 2.28667789e-30 1.45126997e-47] [-2.12878463e-48 2.28667789e-30 1.45126997e-47] [ 1.27117435e-29 6.86003367e-30 -8.27544509e-30] [-5.18013912e-28 5.47026899e-10 3.47980656e-27] [-5.21966876e-28 5.47026899e-10 3.48005306e-27] [ 5.15611004e-28 -5.47026899e-10 -3.47591534e-27] [ 5.15611004e-28 -5.47026899e-10 -3.47591534e-27]] stress = [-4.83771702e-10 -6.81510930e-11 -3.94232827e-10 -2.82627587e-29 -1.50997616e-10 -3.91224455e-28] energy per atom = -17.126296910602033 =============================================== 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.