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 16:10:46 -81.440527 11.6620 BFGS: 1 16:10:46 -83.034558 11.3005 BFGS: 2 16:10:47 -84.637624 10.8592 BFGS: 3 16:10:47 -86.106768 10.4713 BFGS: 4 16:10:47 -87.440407 10.3661 BFGS: 5 16:10:47 -88.649094 10.2593 BFGS: 6 16:10:47 -89.747178 10.1439 BFGS: 7 16:10:47 -90.751149 10.0379 BFGS: 8 16:10:47 -91.680677 9.9349 BFGS: 9 16:10:47 -92.550815 9.8459 BFGS: 10 16:10:47 -93.377542 9.7855 BFGS: 11 16:10:47 -94.175172 9.7286 BFGS: 12 16:10:47 -94.954776 9.6888 BFGS: 13 16:10:47 -95.726185 9.6697 BFGS: 14 16:10:47 -96.495970 9.6438 BFGS: 15 16:10:47 -97.266657 9.6174 BFGS: 16 16:10:47 -98.033182 9.5841 BFGS: 17 16:10:48 -98.802634 9.5407 BFGS: 18 16:10:48 -99.584566 9.4889 BFGS: 19 16:10:48 -100.393153 9.4524 BFGS: 20 16:10:48 -101.247412 9.4295 BFGS: 21 16:10:48 -102.173586 9.4158 BFGS: 22 16:10:48 -103.209712 9.4425 BFGS: 23 16:10:48 -104.389754 9.5363 BFGS: 24 16:10:48 -105.727796 9.6687 BFGS: 25 16:10:49 -107.240010 9.8574 BFGS: 26 16:10:49 -108.923826 10.1237 BFGS: 27 16:10:49 -110.762771 10.4305 BFGS: 28 16:10:49 -112.752878 10.7518 BFGS: 29 16:10:49 -114.887278 11.0760 BFGS: 30 16:10:49 -117.155669 11.3881 BFGS: 31 16:10:49 -119.535632 11.6587 BFGS: 32 16:10:49 -121.996942 11.7920 BFGS: 33 16:10:49 -124.516138 11.7978 BFGS: 34 16:10:49 -126.977864 11.5573 BFGS: 35 16:10:49 -129.300757 11.0469 BFGS: 36 16:10:50 -131.424844 10.1766 BFGS: 37 16:10:50 -133.275908 8.8914 BFGS: 38 16:10:50 -134.781483 7.1290 BFGS: 39 16:10:50 -135.863969 4.8177 BFGS: 40 16:10:50 -136.463482 3.5910 BFGS: 41 16:10:50 -136.610785 3.4572 BFGS: 42 16:10:50 -136.656479 3.0931 BFGS: 43 16:10:50 -136.763761 2.2538 BFGS: 44 16:10:50 -136.846843 1.5750 BFGS: 45 16:10:51 -136.910304 1.0471 BFGS: 46 16:10:51 -136.955101 0.8087 BFGS: 47 16:10:51 -136.981229 0.6039 BFGS: 48 16:10:51 -136.988889 0.5270 BFGS: 49 16:10:51 -136.993682 0.5199 BFGS: 50 16:10:51 -137.001448 0.5215 BFGS: 51 16:10:52 -137.005537 0.4516 BFGS: 52 16:10:52 -137.008748 0.2749 BFGS: 53 16:10:52 -137.010059 0.1274 BFGS: 54 16:10:52 -137.010348 0.0302 BFGS: 55 16:10:52 -137.010374 0.0040 BFGS: 56 16:10:52 -137.010375 0.0006 BFGS: 57 16:10:52 -137.010375 0.0001 BFGS: 58 16:10:52 -137.010375 0.0000 BFGS: 59 16:10:52 -137.010375 0.0000 BFGS: 60 16:10:53 -137.010375 0.0000 BFGS: 61 16:10:53 -137.010375 0.0000 BFGS: 62 16:10:53 -137.010375 0.0000 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 16:10:56 -83.090929 12.2597 BFGS: 1 16:10:56 -84.796976 11.9666 BFGS: 2 16:10:56 -86.512788 11.6161 BFGS: 3 16:10:56 -88.132079 11.2724 BFGS: 4 16:10:56 -89.636510 11.2518 BFGS: 5 16:10:56 -91.038424 11.2372 BFGS: 6 16:10:57 -92.354666 11.2171 BFGS: 7 16:10:57 -93.602225 11.1949 BFGS: 8 16:10:57 -94.796622 11.1899 BFGS: 9 16:10:57 -95.952973 11.1834 BFGS: 10 16:10:57 -97.086322 11.1949 BFGS: 11 16:10:58 -98.207318 11.1953 BFGS: 12 16:10:58 -99.322700 11.1977 BFGS: 13 16:10:58 -100.437332 11.1977 BFGS: 14 16:10:58 -101.554249 11.2040 BFGS: 15 16:10:59 -102.618805 11.0743 BFGS: 16 16:10:59 -103.544300 10.8014 BFGS: 17 16:10:59 -104.449509 10.6942 BFGS: 18 16:11:00 -105.236583 10.5550 BFGS: 19 16:11:00 -105.924353 10.4616 BFGS: 20 16:11:00 -106.545709 10.3602 BFGS: 21 16:11:00 -107.131390 10.3090 BFGS: 22 16:11:00 -107.691847 10.2559 BFGS: 23 16:11:00 -108.240505 10.2255 BFGS: 24 16:11:00 -108.780012 10.1852 BFGS: 25 16:11:01 -109.317505 10.1555 BFGS: 26 16:11:01 -109.852290 10.1249 BFGS: 27 16:11:01 -110.387071 10.0638 BFGS: 28 16:11:01 -110.930130 9.9979 BFGS: 29 16:11:01 -111.478922 9.9092 BFGS: 30 16:11:02 -112.041147 9.8117 BFGS: 31 16:11:02 -112.615854 10.1600 BFGS: 32 16:11:02 -113.207045 10.7732 BFGS: 33 16:11:02 -113.815823 11.4107 BFGS: 34 16:11:02 -114.438448 12.0866 BFGS: 35 16:11:03 -115.081231 12.7942 BFGS: 36 16:11:03 -115.737034 13.5199 BFGS: 37 16:11:03 -116.410567 14.2986 BFGS: 38 16:11:03 -117.100799 15.1126 BFGS: 39 16:11:03 -117.806038 15.9661 BFGS: 40 16:11:04 -118.521973 16.8578 BFGS: 41 16:11:04 -119.247798 17.7839 BFGS: 42 16:11:04 -119.978076 18.7534 BFGS: 43 16:11:04 -120.711167 19.7613 BFGS: 44 16:11:04 -121.444371 20.8057 BFGS: 45 16:11:05 -122.179229 21.9047 BFGS: 46 16:11:05 -122.915202 23.0445 BFGS: 47 16:11:05 -123.653495 24.2249 BFGS: 48 16:11:06 -124.399221 25.4316 BFGS: 49 16:11:06 -125.168905 26.6252 BFGS: 50 16:11:06 -125.849778 27.4229 BFGS: 51 16:11:06 -126.496177 27.5641 BFGS: 52 16:11:07 -127.263178 26.8090 BFGS: 53 16:11:07 -128.309448 24.8834 BFGS: 54 16:11:07 -129.391480 22.4758 BFGS: 55 16:11:07 -130.501697 19.8660 BFGS: 56 16:11:08 -131.606322 17.1392 BFGS: 57 16:11:08 -132.660835 14.8729 BFGS: 58 16:11:08 -133.618595 12.6385 BFGS: 59 16:11:09 -134.448318 10.3987 BFGS: 60 16:11:09 -135.131454 8.2179 BFGS: 61 16:11:09 -135.659725 6.1161 BFGS: 62 16:11:09 -136.026909 4.1446 BFGS: 63 16:11:10 -136.243085 2.3482 BFGS: 64 16:11:10 -136.333181 2.5938 BFGS: 65 16:11:10 -136.396311 2.8592 BFGS: 66 16:11:10 -136.471311 2.9782 BFGS: 67 16:11:11 -136.536603 2.8610 BFGS: 68 16:11:11 -136.594537 2.5678 BFGS: 69 16:11:11 -136.643443 2.3486 BFGS: 70 16:11:11 -136.679959 2.2077 BFGS: 71 16:11:11 -136.702520 1.9881 BFGS: 72 16:11:12 -136.711280 1.8355 BFGS: 73 16:11:12 -136.718001 1.7119 BFGS: 74 16:11:12 -136.732185 1.5045 BFGS: 75 16:11:12 -136.754505 1.3263 BFGS: 76 16:11:12 -136.780172 1.3123 BFGS: 77 16:11:12 -136.807765 1.2608 BFGS: 78 16:11:13 -136.835946 1.1835 BFGS: 79 16:11:13 -136.863944 1.0906 BFGS: 80 16:11:13 -136.889835 0.9967 BFGS: 81 16:11:13 -136.913597 0.8965 BFGS: 82 16:11:14 -136.934814 0.7954 BFGS: 83 16:11:14 -136.953317 0.6883 BFGS: 84 16:11:14 -136.969047 0.5676 BFGS: 85 16:11:14 -136.982043 0.4535 BFGS: 86 16:11:14 -136.992378 0.3444 BFGS: 87 16:11:14 -137.000166 0.2779 BFGS: 88 16:11:15 -137.005554 0.2276 BFGS: 89 16:11:15 -137.008735 0.1726 BFGS: 90 16:11:15 -137.009995 0.1386 BFGS: 91 16:11:15 -137.010166 0.1053 BFGS: 92 16:11:15 -137.010338 0.0279 BFGS: 93 16:11:15 -137.010365 0.0115 BFGS: 94 16:11:15 -137.010374 0.0066 BFGS: 95 16:11:15 -137.010375 0.0020 BFGS: 96 16:11:15 -137.010375 0.0002 BFGS: 97 16:11:15 -137.010375 0.0000 BFGS: 98 16:11:15 -137.010375 0.0000 BFGS: 99 16:11:15 -137.010375 0.0000 BFGS: 100 16:11:15 -137.010375 0.0000 BFGS: 101 16:11:15 -137.010375 0.0000 BFGS: 102 16:11:15 -137.010375 0.0000 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.