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: Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_001 ==== 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 13:26:52 -23.815080 4.900738 BFGS: 1 13:26:52 -24.319565 1.612241 BFGS: 2 13:26:52 -24.359537 1.528617 BFGS: 3 13:26:52 -24.434047 1.377749 BFGS: 4 13:26:52 -24.500968 1.250550 BFGS: 5 13:26:52 -24.561911 1.143983 BFGS: 6 13:26:52 -24.618110 1.053952 BFGS: 7 13:26:52 -24.670484 0.973997 BFGS: 8 13:26:52 -24.719600 0.899445 BFGS: 9 13:26:52 -24.765873 0.829315 BFGS: 10 13:26:52 -24.809664 0.763017 BFGS: 11 13:26:52 -24.851291 0.700113 BFGS: 12 13:26:52 -24.891030 0.640263 BFGS: 13 13:26:52 -24.929122 0.597853 BFGS: 14 13:26:52 -24.965772 0.633913 BFGS: 15 13:26:52 -25.001155 0.667138 BFGS: 16 13:26:52 -25.035420 0.697519 BFGS: 17 13:26:52 -25.068693 0.725070 BFGS: 18 13:26:52 -25.101079 0.749817 BFGS: 19 13:26:52 -25.132665 0.771785 BFGS: 20 13:26:52 -25.163523 0.791001 BFGS: 21 13:26:52 -25.193712 0.807481 BFGS: 22 13:26:52 -25.223279 0.821236 BFGS: 23 13:26:52 -25.252262 0.832264 BFGS: 24 13:26:52 -25.280688 0.840552 BFGS: 25 13:26:52 -25.308578 0.846071 BFGS: 26 13:26:52 -25.335945 0.848776 BFGS: 27 13:26:52 -25.362797 0.848606 BFGS: 28 13:26:52 -25.389134 0.845475 BFGS: 29 13:26:52 -25.414954 0.839274 BFGS: 30 13:26:52 -25.440247 0.829867 BFGS: 31 13:26:52 -25.465001 0.817081 BFGS: 32 13:26:52 -25.489199 0.800697 BFGS: 33 13:26:52 -25.512819 0.780445 BFGS: 34 13:26:52 -25.535839 0.755977 BFGS: 35 13:26:52 -25.558230 0.726845 BFGS: 36 13:26:52 -25.579964 0.692465 BFGS: 37 13:26:52 -25.601013 0.652045 BFGS: 38 13:26:52 -25.621357 0.604471 BFGS: 39 13:26:52 -25.640995 0.548105 BFGS: 40 13:26:52 -25.659983 0.480369 BFGS: 41 13:26:52 -25.678555 0.397044 BFGS: 42 13:26:52 -25.694111 0.317569 BFGS: 43 13:26:52 -25.709084 0.280387 BFGS: 44 13:26:52 -25.724565 0.295559 BFGS: 45 13:26:52 -25.734113 0.295775 BFGS: 46 13:26:52 -25.741664 0.283465 BFGS: 47 13:26:52 -25.747666 0.262949 BFGS: 48 13:26:52 -25.752729 0.234577 BFGS: 49 13:26:52 -25.757807 0.204468 BFGS: 50 13:26:53 -25.768164 0.193739 BFGS: 51 13:26:53 -25.780041 0.182399 BFGS: 52 13:26:53 -25.792372 0.150908 BFGS: 53 13:26:53 -25.802971 0.104053 BFGS: 54 13:26:53 -25.809166 0.089734 BFGS: 55 13:26:53 -25.811402 0.069758 BFGS: 56 13:26:53 -25.811710 0.058502 BFGS: 57 13:26:53 -25.811887 0.047636 BFGS: 58 13:26:53 -25.812015 0.044608 BFGS: 59 13:26:53 -25.812460 0.037729 BFGS: 60 13:26:53 -25.812993 0.025447 BFGS: 61 13:26:53 -25.813455 0.010157 BFGS: 62 13:26:53 -25.813596 0.005820 BFGS: 63 13:26:53 -25.813612 0.001071 BFGS: 64 13:26:53 -25.813613 0.000151 BFGS: 65 13:26:53 -25.813613 0.000027 BFGS: 66 13:26:53 -25.813613 0.000006 BFGS: 67 13:26:53 -25.813613 0.000001 BFGS: 68 13:26:53 -25.813613 0.000000 BFGS: 69 13:26:53 -25.813613 0.000000 BFGS: 70 13:26:53 -25.813613 0.000000 Minimization converged after 70 steps. Maximum force component: 3.7975105282583854e-09 eV/Angstrom Maximum stress component: 2.01994218489012e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag', 'O', 'O', 'O', 'O'] basis = [[3.23720010e-32 0.00000000e+00 3.43887631e-33] [7.28266970e-16 5.04737198e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [4.11587369e-16 7.50000000e-01 2.50000000e-01] [5.00000000e-01 2.50000000e-01 2.50000000e-01] [1.18407956e-15 2.50000000e-01 7.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01]] cellpar = Cell([[4.878312249048998, -1.1680396546909534e-17, -0.23783987726615186], [-1.260034349541032e-17, 4.884106694838028, 1.4732348935499175e-17], [-4.623667232895312, 2.6088140269050686e-17, 5.460840837756911]]) forces = [[ 6.83893185e-31 -9.63220207e-31 -8.07720721e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.80091870e-27 3.79751053e-09 1.14549436e-26] [-9.80091870e-27 3.79751053e-09 1.14549436e-26] [ 9.79945047e-27 -3.79751053e-09 -1.14553882e-26] [ 9.79782552e-27 -3.79751053e-09 -1.14556478e-26]] stress = [-2.01994218e-10 -1.86524033e-10 -1.65422910e-10 -3.37749701e-29 -1.41960596e-10 -3.07281290e-29] energy per atom = -3.2267016155203443 =============================================== ==== 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 13:26:58 -19.710656 2.776497 BFGS: 1 13:26:58 -19.937470 1.948963 BFGS: 2 13:26:58 -20.091406 1.210825 BFGS: 3 13:26:58 -20.192489 1.118683 BFGS: 4 13:26:58 -20.287069 1.038292 BFGS: 5 13:26:59 -20.381754 1.135315 BFGS: 6 13:26:59 -20.473674 1.119203 BFGS: 7 13:26:59 -20.560089 1.039035 BFGS: 8 13:26:59 -20.638364 0.912489 BFGS: 9 13:26:59 -20.706513 0.751438 BFGS: 10 13:26:59 -20.763400 0.757246 BFGS: 11 13:26:59 -20.807995 0.789334 BFGS: 12 13:26:59 -20.840512 0.797304 BFGS: 13 13:26:59 -20.867441 0.778285 BFGS: 14 13:26:59 -20.894416 0.733078 BFGS: 15 13:26:59 -20.923708 0.666913 BFGS: 16 13:26:59 -20.955149 0.709548 BFGS: 17 13:26:59 -20.987569 0.745845 BFGS: 18 13:26:59 -21.019448 0.755075 BFGS: 19 13:27:00 -21.049177 0.736406 BFGS: 20 13:27:00 -21.075194 0.686508 BFGS: 21 13:27:00 -21.096199 0.596357 BFGS: 22 13:27:00 -21.111127 0.470671 BFGS: 23 13:27:00 -21.125528 0.431818 BFGS: 24 13:27:00 -21.146539 0.531646 BFGS: 25 13:27:00 -21.170019 0.714840 BFGS: 26 13:27:00 -21.195104 0.883230 BFGS: 27 13:27:00 -21.221256 1.044082 BFGS: 28 13:27:00 -21.248191 1.200705 BFGS: 29 13:27:00 -21.275771 1.354275 BFGS: 30 13:27:00 -21.303912 1.505076 BFGS: 31 13:27:00 -21.332549 1.652974 BFGS: 32 13:27:00 -21.361629 1.797623 BFGS: 33 13:27:00 -21.391113 1.938530 BFGS: 34 13:27:00 -21.420978 2.075108 BFGS: 35 13:27:00 -21.451224 2.206691 BFGS: 36 13:27:00 -21.481880 2.332534 BFGS: 37 13:27:00 -21.513005 2.451830 BFGS: 38 13:27:00 -21.544703 2.563700 BFGS: 39 13:27:00 -21.577128 2.667195 BFGS: 40 13:27:00 -21.610492 2.761288 BFGS: 41 13:27:00 -21.645078 2.844882 BFGS: 42 13:27:00 -21.681246 2.916806 BFGS: 43 13:27:00 -21.719448 2.975820 BFGS: 44 13:27:00 -21.760235 3.020624 BFGS: 45 13:27:00 -21.804269 3.049861 BFGS: 46 13:27:00 -21.852335 3.062117 BFGS: 47 13:27:00 -21.905354 3.055928 BFGS: 48 13:27:00 -21.964410 3.029753 BFGS: 49 13:27:01 -22.030780 2.981931 BFGS: 50 13:27:01 -22.105987 2.910627 BFGS: 51 13:27:01 -22.191877 2.813685 BFGS: 52 13:27:01 -22.290744 2.688425 BFGS: 53 13:27:01 -22.405538 2.531246 BFGS: 54 13:27:01 -22.540228 2.336889 BFGS: 55 13:27:01 -22.700516 2.096810 BFGS: 56 13:27:01 -22.895462 1.795142 BFGS: 57 13:27:01 -23.142185 1.509316 BFGS: 58 13:27:01 -23.396709 1.268641 BFGS: 59 13:27:01 -23.614401 0.969410 BFGS: 60 13:27:01 -23.741724 0.705645 BFGS: 61 13:27:01 -23.809956 0.514315 BFGS: 62 13:27:01 -23.852986 0.320341 BFGS: 63 13:27:01 -23.871015 0.189136 BFGS: 64 13:27:01 -23.876167 0.178306 BFGS: 65 13:27:01 -23.879048 0.044317 BFGS: 66 13:27:01 -23.879625 0.032999 BFGS: 67 13:27:01 -23.879817 0.027867 BFGS: 68 13:27:01 -23.879877 0.018841 BFGS: 69 13:27:01 -23.879886 0.016111 BFGS: 70 13:27:01 -23.879914 0.015517 BFGS: 71 13:27:01 -23.879948 0.015311 BFGS: 72 13:27:01 -23.879985 0.009513 BFGS: 73 13:27:01 -23.879998 0.002794 BFGS: 74 13:27:01 -23.880000 0.000606 BFGS: 75 13:27:01 -23.880000 0.000043 BFGS: 76 13:27:01 -23.880000 0.000004 BFGS: 77 13:27:01 -23.880000 0.000000 BFGS: 78 13:27:01 -23.880000 0.000000 BFGS: 79 13:27:01 -23.880000 0.000000 BFGS: 80 13:27:01 -23.880000 0.000000 Minimization converged after 80 steps. Maximum force component: 2.1336242074506502e-10 eV/Angstrom Maximum stress component: 2.7799166473184517e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag', 'O', 'O', 'O', 'O'] basis = [[3.46667264e-33 4.06712849e-34 1.10259494e-32] [1.00000000e+00 1.24560190e-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 7.34079464e-12 7.50000000e-01]] cellpar = Cell([[5.554919945952581, -5.156244508588155e-19, 0.41478867078073206], [8.290205922644077e-19, 3.216063081731868, -1.767637617958446e-17], [-4.094346474065277, -2.4738281210578812e-17, 4.960702969782543]]) forces = [[-4.08973926e-31 1.26851322e-30 -2.09051129e-31] [-1.44023664e-31 -9.51384913e-31 -5.30064400e-31] [ 3.45890531e-31 -1.90276983e-30 2.85482860e-31] [-1.54248484e-30 9.51384913e-31 3.71675080e-31] [ 5.49994935e-29 2.13362421e-10 -1.17269914e-27] [ 5.49994935e-29 2.13362421e-10 -1.17269914e-27] [-5.50499602e-29 -2.13362421e-10 1.17276029e-27] [-5.50337283e-29 -2.13362421e-10 1.17269658e-27]] stress = [-1.22129015e-10 -1.60071006e-10 -7.83693707e-11 -3.54795987e-26 -2.77991665e-10 8.08078321e-30] energy per atom = -2.985000002076624 =============================================== Parameter sets [0] 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_tP4_131_c_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [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 1. No parameter sets in this group successfully added a property instance. Skipping this group.