element(s): ['Ag', 'O'] AFLOW prototype label: A3B4_mP14_14_ae_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9032', '1.5834293', '0.97636875', '142.9688', '0.71032317', '0.64231624', '0.7602652', '0.52075613', '0.54790584', '0.29360513', '0.95922635', '0.81066349', '0.78473'] model name: Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag', 'Ag', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.28967683 0.64231624 0.95005797] [0.47924387 0.54790584 0.227151 ] [0.04077365 0.81066349 0.17449635]] spacegroup = 14 cell = [[3.7073, 0, 0], [0, 9.3473, 0], [1.6341626024692, 0, 5.527182851932]] ========================================= Step Time Energy fmax BFGS: 0 16:06:24 -32.109918 7.2412 BFGS: 1 16:06:24 -35.143292 6.5301 BFGS: 2 16:06:24 -37.707857 5.0678 BFGS: 3 16:06:24 -39.514728 3.3141 BFGS: 4 16:06:24 -40.768011 2.6290 BFGS: 5 16:06:24 -41.666797 1.4765 BFGS: 6 16:06:24 -42.070279 1.0421 BFGS: 7 16:06:24 -42.214393 0.8804 BFGS: 8 16:06:24 -42.388524 1.0581 BFGS: 9 16:06:24 -42.515458 1.1441 BFGS: 10 16:06:24 -42.629190 1.1503 BFGS: 11 16:06:24 -42.739019 1.1088 BFGS: 12 16:06:24 -42.842837 1.0465 BFGS: 13 16:06:24 -42.936697 0.9811 BFGS: 14 16:06:24 -43.020171 0.9172 BFGS: 15 16:06:24 -43.096158 0.8525 BFGS: 16 16:06:24 -43.167116 0.7841 BFGS: 17 16:06:24 -43.233702 0.7644 BFGS: 18 16:06:24 -43.295474 0.8162 BFGS: 19 16:06:24 -43.351828 0.8525 BFGS: 20 16:06:24 -43.402595 0.8776 BFGS: 21 16:06:24 -43.448483 0.9119 BFGS: 22 16:06:24 -43.489455 0.9408 BFGS: 23 16:06:24 -43.526495 0.9280 BFGS: 24 16:06:24 -43.562788 0.8653 BFGS: 25 16:06:24 -43.600854 0.7810 BFGS: 26 16:06:24 -43.639049 0.6998 BFGS: 27 16:06:25 -43.672224 0.6173 BFGS: 28 16:06:25 -43.709872 0.6387 BFGS: 29 16:06:25 -43.753240 0.6666 BFGS: 30 16:06:25 -43.799595 0.6697 BFGS: 31 16:06:25 -43.846575 0.6693 BFGS: 32 16:06:25 -43.894554 0.6439 BFGS: 33 16:06:25 -43.944495 0.5983 BFGS: 34 16:06:25 -43.995332 0.6204 BFGS: 35 16:06:25 -44.042477 0.6063 BFGS: 36 16:06:25 -44.083072 0.5769 BFGS: 37 16:06:25 -44.119668 0.5563 BFGS: 38 16:06:25 -44.153383 0.5415 BFGS: 39 16:06:25 -44.184040 0.5172 BFGS: 40 16:06:25 -44.212938 0.4991 BFGS: 41 16:06:25 -44.241671 0.4979 BFGS: 42 16:06:25 -44.274285 0.5204 BFGS: 43 16:06:25 -44.324649 0.5606 BFGS: 44 16:06:25 -44.410504 0.5970 BFGS: 45 16:06:25 -44.516451 0.7580 BFGS: 46 16:06:25 -44.619916 0.8703 BFGS: 47 16:06:25 -44.719395 0.9486 BFGS: 48 16:06:25 -44.817567 1.0207 BFGS: 49 16:06:25 -44.914537 1.0821 BFGS: 50 16:06:25 -45.011472 1.1356 BFGS: 51 16:06:25 -45.108627 1.1808 BFGS: 52 16:06:25 -45.206161 1.2181 BFGS: 53 16:06:25 -45.303947 1.2473 BFGS: 54 16:06:25 -45.401541 1.2667 BFGS: 55 16:06:25 -45.495831 1.2669 BFGS: 56 16:06:25 -45.583952 1.2388 BFGS: 57 16:06:25 -45.667612 1.1904 BFGS: 58 16:06:25 -45.747340 1.1769 BFGS: 59 16:06:25 -45.822270 1.2326 BFGS: 60 16:06:25 -45.891625 1.2789 BFGS: 61 16:06:25 -45.955071 1.3135 BFGS: 62 16:06:25 -46.012766 1.3346 BFGS: 63 16:06:25 -46.065414 1.3403 BFGS: 64 16:06:25 -46.114429 1.3282 BFGS: 65 16:06:26 -46.162050 1.2944 BFGS: 66 16:06:26 -46.211189 1.2320 BFGS: 67 16:06:26 -46.264613 1.1297 BFGS: 68 16:06:26 -46.304060 1.0307 BFGS: 69 16:06:26 -46.338977 0.9304 BFGS: 70 16:06:26 -46.371734 0.8561 BFGS: 71 16:06:26 -46.409694 0.7102 BFGS: 72 16:06:26 -46.440131 0.6221 BFGS: 73 16:06:26 -46.474893 0.6338 BFGS: 74 16:06:26 -46.506360 0.5804 BFGS: 75 16:06:26 -46.541180 0.5511 BFGS: 76 16:06:26 -46.580532 0.5548 BFGS: 77 16:06:26 -46.625793 0.5455 BFGS: 78 16:06:26 -46.678162 0.5100 BFGS: 79 16:06:26 -46.725407 0.4461 BFGS: 80 16:06:26 -46.758829 0.3678 BFGS: 81 16:06:26 -46.783471 0.3073 BFGS: 82 16:06:26 -46.800908 0.2064 BFGS: 83 16:06:26 -46.808580 0.1163 BFGS: 84 16:06:26 -46.812035 0.1175 BFGS: 85 16:06:26 -46.815014 0.1294 BFGS: 86 16:06:26 -46.819156 0.1745 BFGS: 87 16:06:26 -46.825369 0.2185 BFGS: 88 16:06:26 -46.831316 0.2173 BFGS: 89 16:06:26 -46.834651 0.1670 BFGS: 90 16:06:26 -46.836051 0.1099 BFGS: 91 16:06:27 -46.836784 0.0627 BFGS: 92 16:06:27 -46.837208 0.0333 BFGS: 93 16:06:27 -46.837398 0.0327 BFGS: 94 16:06:27 -46.837498 0.0314 BFGS: 95 16:06:27 -46.837608 0.0278 BFGS: 96 16:06:27 -46.837754 0.0224 BFGS: 97 16:06:27 -46.837897 0.0278 BFGS: 98 16:06:27 -46.837986 0.0209 BFGS: 99 16:06:27 -46.838020 0.0112 BFGS: 100 16:06:27 -46.838031 0.0065 BFGS: 101 16:06:28 -46.838034 0.0054 BFGS: 102 16:06:28 -46.838035 0.0050 BFGS: 103 16:06:28 -46.838037 0.0046 BFGS: 104 16:06:28 -46.838040 0.0039 BFGS: 105 16:06:28 -46.838045 0.0051 BFGS: 106 16:06:28 -46.838048 0.0044 BFGS: 107 16:06:28 -46.838050 0.0019 BFGS: 108 16:06:28 -46.838050 0.0015 BFGS: 109 16:06:28 -46.838050 0.0014 BFGS: 110 16:06:28 -46.838050 0.0013 BFGS: 111 16:06:28 -46.838050 0.0017 BFGS: 112 16:06:28 -46.838051 0.0021 BFGS: 113 16:06:28 -46.838051 0.0018 BFGS: 114 16:06:28 -46.838051 0.0008 BFGS: 115 16:06:28 -46.838051 0.0001 BFGS: 116 16:06:28 -46.838051 0.0000 BFGS: 117 16:06:28 -46.838051 0.0000 BFGS: 118 16:06:28 -46.838051 0.0000 BFGS: 119 16:06:28 -46.838051 0.0000 BFGS: 120 16:06:28 -46.838051 0.0000 BFGS: 121 16:06:28 -46.838051 0.0000 BFGS: 122 16:06:28 -46.838051 0.0000 BFGS: 123 16:06:28 -46.838051 0.0000 BFGS: 124 16:06:28 -46.838051 0.0000 Minimization converged after 124 steps. Maximum force component: 3.193116145452158e-09 eV/Angstrom Maximum stress component: 7.976531233279042e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.88401507e-16 5.00000000e-01 5.00000000e-01] [5.00000000e-01 6.81025793e-01 9.92142522e-01] [5.00000000e-01 1.81025793e-01 5.07857478e-01] [5.00000000e-01 3.18974207e-01 7.85747849e-03] [5.00000000e-01 8.18974207e-01 4.92142522e-01] [5.00000000e-01 5.01667501e-01 2.36893424e-01] [5.00000000e-01 1.66750080e-03 2.63106576e-01] [5.00000000e-01 4.98332499e-01 7.63106576e-01] [5.00000000e-01 9.98332499e-01 7.36893424e-01] [1.00000000e+00 8.07011505e-01 1.86914651e-01] [6.00786088e-12 3.07011505e-01 3.13085349e-01] [6.00830496e-12 1.92988495e-01 8.13085349e-01] [1.00000000e+00 6.92988495e-01 6.86914651e-01]] cellpar = Cell([[3.2416298838575286, 1.4203235250017792e-18, -0.47054576487554783], [-2.105813820680024e-19, 9.93368181476063, -1.1804191101645884e-17], [0.7568800981853626, -5.193738697001398e-18, 5.2142115135301]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.33778145e-09 7.50029039e-10 3.61454674e-10] [-1.33778145e-09 7.50029039e-10 -3.61454674e-10] [-1.33778145e-09 -7.50029039e-10 -3.61454674e-10] [ 1.33778145e-09 -7.50029039e-10 3.61454674e-10] [-2.55763580e-09 9.75224068e-10 3.19311615e-09] [ 2.55763580e-09 9.75224068e-10 -3.19311615e-09] [ 2.55763580e-09 -9.75224068e-10 -3.19311615e-09] [-2.55763580e-09 -9.75224068e-10 3.19311615e-09] [-1.07388876e-09 -8.58651872e-10 4.57951585e-10] [ 1.07388876e-09 -8.58651872e-10 -4.57951585e-10] [ 1.07388876e-09 8.58651872e-10 -4.57951585e-10] [-1.07388876e-09 8.58651872e-10 4.57951585e-10]] stress = [ 1.41981177e-11 -1.63428187e-11 2.31234894e-11 -1.89994641e-30 -7.97653123e-11 3.36990667e-30] energy per atom = -3.3455750886527147 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B4_mP14_14_ae_2e, while relaxed is A3B4_oP14_55_ah_gh. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.