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: MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_002 ==== 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 20:58:01 -23.815080 4.900738 BFGS: 1 20:58:01 -24.319565 1.612241 BFGS: 2 20:58:01 -24.359537 1.528617 BFGS: 3 20:58:02 -24.434047 1.377749 BFGS: 4 20:58:02 -24.500968 1.250550 BFGS: 5 20:58:02 -24.561911 1.143983 BFGS: 6 20:58:02 -24.618110 1.053953 BFGS: 7 20:58:02 -24.670484 0.973997 BFGS: 8 20:58:02 -24.719600 0.899445 BFGS: 9 20:58:02 -24.765873 0.829315 BFGS: 10 20:58:02 -24.809664 0.763017 BFGS: 11 20:58:02 -24.851291 0.700113 BFGS: 12 20:58:02 -24.891030 0.640263 BFGS: 13 20:58:02 -24.929122 0.597853 BFGS: 14 20:58:03 -24.965772 0.633913 BFGS: 15 20:58:03 -25.001155 0.667138 BFGS: 16 20:58:03 -25.035420 0.697519 BFGS: 17 20:58:03 -25.068693 0.725070 BFGS: 18 20:58:03 -25.101079 0.749817 BFGS: 19 20:58:03 -25.132665 0.771785 BFGS: 20 20:58:03 -25.163523 0.791001 BFGS: 21 20:58:03 -25.193712 0.807481 BFGS: 22 20:58:03 -25.223279 0.821236 BFGS: 23 20:58:03 -25.252262 0.832264 BFGS: 24 20:58:04 -25.280688 0.840552 BFGS: 25 20:58:04 -25.308578 0.846071 BFGS: 26 20:58:04 -25.335945 0.848776 BFGS: 27 20:58:04 -25.362797 0.848606 BFGS: 28 20:58:04 -25.389134 0.845475 BFGS: 29 20:58:04 -25.414954 0.839274 BFGS: 30 20:58:04 -25.440247 0.829867 BFGS: 31 20:58:04 -25.465001 0.817081 BFGS: 32 20:58:04 -25.489199 0.800697 BFGS: 33 20:58:04 -25.512819 0.780445 BFGS: 34 20:58:05 -25.535839 0.755977 BFGS: 35 20:58:05 -25.558230 0.726845 BFGS: 36 20:58:05 -25.579964 0.692465 BFGS: 37 20:58:05 -25.601013 0.652045 BFGS: 38 20:58:05 -25.621357 0.604471 BFGS: 39 20:58:05 -25.640995 0.548105 BFGS: 40 20:58:05 -25.659983 0.480369 BFGS: 41 20:58:05 -25.678555 0.397044 BFGS: 42 20:58:05 -25.694111 0.317569 BFGS: 43 20:58:05 -25.709084 0.280387 BFGS: 44 20:58:05 -25.724565 0.295559 BFGS: 45 20:58:06 -25.734113 0.295775 BFGS: 46 20:58:06 -25.741664 0.283465 BFGS: 47 20:58:06 -25.747666 0.262949 BFGS: 48 20:58:06 -25.752729 0.234577 BFGS: 49 20:58:06 -25.757807 0.204468 BFGS: 50 20:58:06 -25.768164 0.193739 BFGS: 51 20:58:06 -25.780041 0.182399 BFGS: 52 20:58:06 -25.792372 0.150908 BFGS: 53 20:58:06 -25.802971 0.104053 BFGS: 54 20:58:06 -25.809166 0.089734 BFGS: 55 20:58:06 -25.811402 0.069758 BFGS: 56 20:58:06 -25.811710 0.058502 BFGS: 57 20:58:06 -25.811887 0.047636 BFGS: 58 20:58:07 -25.812015 0.044608 BFGS: 59 20:58:07 -25.812460 0.037729 BFGS: 60 20:58:07 -25.812993 0.025447 BFGS: 61 20:58:07 -25.813455 0.010157 BFGS: 62 20:58:07 -25.813596 0.005820 BFGS: 63 20:58:07 -25.813612 0.001071 BFGS: 64 20:58:07 -25.813613 0.000151 BFGS: 65 20:58:07 -25.813613 0.000027 BFGS: 66 20:58:07 -25.813613 0.000006 BFGS: 67 20:58:07 -25.813613 0.000001 BFGS: 68 20:58:07 -25.813613 0.000000 BFGS: 69 20:58:07 -25.813613 0.000000 BFGS: 70 20:58:08 -25.813613 0.000000 Minimization converged after 70 steps. Maximum force component: 3.797515524261997e-09 eV/Angstrom Maximum stress component: 2.0199515372939725e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 1.44444331e-32] [1.00136708e-15 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.43999428e-16 7.50000000e-01 2.50000000e-01] [5.00000000e-01 2.50000000e-01 2.50000000e-01] [1.81993382e-15 2.50000000e-01 7.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01]] cellpar = Cell([[4.878312249058787, 1.431061384704204e-17, -0.2378398770658257], [1.4314916454190773e-17, 4.884106694838055, 2.179967325374665e-19], [-4.623667233119578, -1.3148570595637522e-17, 5.46084083756709]]) forces = [[-1.82371516e-30 -5.18619665e-48 2.15392192e-30] [ 3.64743032e-30 -1.20402526e-31 -4.30784385e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.11302068e-26 3.79751552e-09 1.69497930e-28] [ 1.11302068e-26 3.79751552e-09 1.69497930e-28] [-1.11283328e-26 -3.79751552e-09 -1.70621797e-28] [-1.11320305e-26 -3.79751552e-09 -1.67344008e-28]] stress = [-2.01995154e-10 -1.86524498e-10 -1.65423490e-10 -4.13783884e-26 -1.41960671e-10 3.49110605e-29] energy per atom = -3.2267016155203465 =============================================== ==== 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 20:58:20 -19.710656 2.776497 BFGS: 1 20:58:20 -19.937470 1.948963 BFGS: 2 20:58:20 -20.091406 1.210825 BFGS: 3 20:58:20 -20.192489 1.118683 BFGS: 4 20:58:20 -20.287069 1.038292 BFGS: 5 20:58:20 -20.381754 1.135315 BFGS: 6 20:58:20 -20.473674 1.119203 BFGS: 7 20:58:20 -20.560089 1.039035 BFGS: 8 20:58:20 -20.638364 0.912489 BFGS: 9 20:58:20 -20.706513 0.751438 BFGS: 10 20:58:20 -20.763400 0.757246 BFGS: 11 20:58:20 -20.807995 0.789334 BFGS: 12 20:58:20 -20.840512 0.797304 BFGS: 13 20:58:20 -20.867441 0.778285 BFGS: 14 20:58:21 -20.894416 0.733078 BFGS: 15 20:58:21 -20.923708 0.666913 BFGS: 16 20:58:21 -20.955149 0.709548 BFGS: 17 20:58:21 -20.987569 0.745845 BFGS: 18 20:58:21 -21.019448 0.755075 BFGS: 19 20:58:21 -21.049177 0.736406 BFGS: 20 20:58:21 -21.075194 0.686509 BFGS: 21 20:58:21 -21.096199 0.596357 BFGS: 22 20:58:21 -21.111127 0.470672 BFGS: 23 20:58:21 -21.125528 0.431819 BFGS: 24 20:58:21 -21.146539 0.531646 BFGS: 25 20:58:21 -21.170019 0.714839 BFGS: 26 20:58:21 -21.195104 0.883230 BFGS: 27 20:58:22 -21.221256 1.044082 BFGS: 28 20:58:22 -21.248191 1.200705 BFGS: 29 20:58:22 -21.275771 1.354274 BFGS: 30 20:58:22 -21.303912 1.505075 BFGS: 31 20:58:22 -21.332549 1.652973 BFGS: 32 20:58:22 -21.361629 1.797623 BFGS: 33 20:58:22 -21.391113 1.938530 BFGS: 34 20:58:22 -21.420978 2.075108 BFGS: 35 20:58:22 -21.451224 2.206690 BFGS: 36 20:58:22 -21.481880 2.332534 BFGS: 37 20:58:22 -21.513005 2.451829 BFGS: 38 20:58:22 -21.544703 2.563700 BFGS: 39 20:58:22 -21.577128 2.667195 BFGS: 40 20:58:22 -21.610492 2.761288 BFGS: 41 20:58:23 -21.645078 2.844882 BFGS: 42 20:58:23 -21.681246 2.916806 BFGS: 43 20:58:23 -21.719448 2.975820 BFGS: 44 20:58:23 -21.760235 3.020624 BFGS: 45 20:58:23 -21.804269 3.049861 BFGS: 46 20:58:23 -21.852335 3.062117 BFGS: 47 20:58:23 -21.905354 3.055928 BFGS: 48 20:58:23 -21.964410 3.029753 BFGS: 49 20:58:23 -22.030780 2.981931 BFGS: 50 20:58:23 -22.105987 2.910627 BFGS: 51 20:58:23 -22.191877 2.813685 BFGS: 52 20:58:23 -22.290743 2.688425 BFGS: 53 20:58:23 -22.405538 2.531246 BFGS: 54 20:58:24 -22.540227 2.336889 BFGS: 55 20:58:24 -22.700516 2.096811 BFGS: 56 20:58:24 -22.895462 1.795142 BFGS: 57 20:58:24 -23.142185 1.509316 BFGS: 58 20:58:24 -23.396709 1.268641 BFGS: 59 20:58:24 -23.614401 0.969410 BFGS: 60 20:58:24 -23.741724 0.705645 BFGS: 61 20:58:24 -23.809956 0.514316 BFGS: 62 20:58:24 -23.852986 0.320341 BFGS: 63 20:58:24 -23.871015 0.189136 BFGS: 64 20:58:24 -23.876167 0.178306 BFGS: 65 20:58:24 -23.879048 0.044317 BFGS: 66 20:58:24 -23.879625 0.032999 BFGS: 67 20:58:25 -23.879817 0.027867 BFGS: 68 20:58:25 -23.879877 0.018841 BFGS: 69 20:58:25 -23.879886 0.016111 BFGS: 70 20:58:25 -23.879914 0.015517 BFGS: 71 20:58:25 -23.879948 0.015311 BFGS: 72 20:58:25 -23.879985 0.009513 BFGS: 73 20:58:25 -23.879998 0.002794 BFGS: 74 20:58:25 -23.880000 0.000606 BFGS: 75 20:58:25 -23.880000 0.000043 BFGS: 76 20:58:25 -23.880000 0.000004 BFGS: 77 20:58:25 -23.880000 0.000000 BFGS: 78 20:58:25 -23.880000 0.000000 BFGS: 79 20:58:25 -23.880000 0.000000 BFGS: 80 20:58:25 -23.880000 0.000000 Minimization converged after 80 steps. Maximum force component: 2.1336237479362858e-10 eV/Angstrom Maximum stress component: 2.779923413705201e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 1.39351721e-32 1.04000215e-32] [1.00000000e+00 0.00000000e+00 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] [8.00441642e-17 5.00000000e-01 7.50000000e-01] [5.00000000e-01 7.34057259e-12 7.50000000e-01]] cellpar = Cell([[5.554919946383143, 1.8063281313770627e-18, 0.414788665014584], [-1.0994293862148149e-18, 3.2160630817318654, 2.524082722987397e-17], [-4.094346468915948, 2.8448348811281045e-17, 4.960702974032579]]) forces = [[-6.77612431e-31 9.91025951e-33 4.68712420e-31] [ 5.47757397e-31 -1.98205190e-32 4.09013202e-32] [-3.38787836e-51 9.91025951e-33 7.77793040e-50] [ 1.09551479e-30 3.56235411e-49 8.18026404e-32] [-7.18830239e-29 2.13362375e-10 1.67361785e-27] [-7.21316692e-29 2.13362375e-10 1.67356683e-27] [ 7.23984636e-29 -2.13362375e-10 -1.67406621e-27] [ 7.23984636e-29 -2.13362375e-10 -1.67406621e-27]] stress = [-1.22128665e-10 -1.60072197e-10 -7.83692432e-11 -8.39533220e-29 -2.77992341e-10 -1.07162951e-29] energy per atom = -2.9850000020766227 =============================================== 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.