element(s): ['C'] AFLOW prototype label: A_oP16_62_4c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0838', '0.27794535', '0.45742971', '0.80509054', '0.074368855', '0.18951676', '0.70009446', '0.5207376', '0.90843723', '0.46345886', '0.56850299'] model name: MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.80509054 0.25 0.07436885] [0.18951676 0.25 0.70009446] [0.5207376 0.25 0.90843723] [0.46345886 0.25 0.56850299]] spacegroup = 62 cell = [[9.0838, 0, 0], [0, 2.5248, 0], [0, 0, 4.1552]] ========================================= Step Time Energy fmax BFGS: 0 17:10:52 -114.485060 1.804265 BFGS: 1 17:10:52 -114.719506 1.702826 BFGS: 2 17:10:52 -115.033687 1.510483 BFGS: 3 17:10:52 -115.243200 1.422610 BFGS: 4 17:10:52 -115.406557 1.348657 BFGS: 5 17:10:52 -115.556271 1.274654 BFGS: 6 17:10:52 -115.704095 1.200831 BFGS: 7 17:10:53 -115.851769 1.127201 BFGS: 8 17:10:53 -115.999416 1.052918 BFGS: 9 17:10:53 -116.145922 0.977236 BFGS: 10 17:10:53 -116.289667 0.966392 BFGS: 11 17:10:53 -116.428773 0.936025 BFGS: 12 17:10:53 -116.561208 0.887033 BFGS: 13 17:10:53 -116.684865 0.820981 BFGS: 14 17:10:53 -116.797614 0.739079 BFGS: 15 17:10:53 -116.897340 0.642254 BFGS: 16 17:10:53 -116.981945 0.531147 BFGS: 17 17:10:53 -117.049321 0.406017 BFGS: 18 17:10:53 -117.096934 0.272664 BFGS: 19 17:10:53 -117.122674 0.130957 BFGS: 20 17:10:53 -117.127139 0.082957 BFGS: 21 17:10:53 -117.127590 0.088251 BFGS: 22 17:10:53 -117.129401 0.120241 BFGS: 23 17:10:53 -117.130290 0.128336 BFGS: 24 17:10:53 -117.134170 0.142669 BFGS: 25 17:10:53 -117.138659 0.134010 BFGS: 26 17:10:53 -117.142607 0.115463 BFGS: 27 17:10:53 -117.145876 0.105867 BFGS: 28 17:10:53 -117.147789 0.073896 BFGS: 29 17:10:53 -117.148320 0.050234 BFGS: 30 17:10:54 -117.149078 0.060294 BFGS: 31 17:10:54 -117.149706 0.070926 BFGS: 32 17:10:54 -117.150710 0.067426 BFGS: 33 17:10:54 -117.151450 0.044921 BFGS: 34 17:10:54 -117.151930 0.047016 BFGS: 35 17:10:54 -117.152289 0.038238 BFGS: 36 17:10:54 -117.152787 0.051502 BFGS: 37 17:10:54 -117.153430 0.061522 BFGS: 38 17:10:54 -117.154023 0.052159 BFGS: 39 17:10:54 -117.154360 0.034308 BFGS: 40 17:10:54 -117.154501 0.021994 BFGS: 41 17:10:54 -117.154561 0.013027 BFGS: 42 17:10:55 -117.154586 0.012145 BFGS: 43 17:10:55 -117.154596 0.011332 BFGS: 44 17:10:55 -117.154606 0.011668 BFGS: 45 17:10:55 -117.154623 0.012639 BFGS: 46 17:10:55 -117.154656 0.013043 BFGS: 47 17:10:55 -117.154709 0.014148 BFGS: 48 17:10:55 -117.154776 0.015872 BFGS: 49 17:10:55 -117.154843 0.016137 BFGS: 50 17:10:55 -117.154909 0.018340 BFGS: 51 17:10:55 -117.154968 0.016608 BFGS: 52 17:10:55 -117.155007 0.009487 BFGS: 53 17:10:55 -117.155019 0.003020 BFGS: 54 17:10:55 -117.155021 0.000978 BFGS: 55 17:10:55 -117.155021 0.000259 BFGS: 56 17:10:55 -117.155021 0.000080 BFGS: 57 17:10:55 -117.155021 0.000021 BFGS: 58 17:10:55 -117.155021 0.000003 BFGS: 59 17:10:55 -117.155021 0.000000 BFGS: 60 17:10:55 -117.155021 0.000000 BFGS: 61 17:10:55 -117.155021 0.000000 BFGS: 62 17:10:55 -117.155021 0.000000 BFGS: 63 17:10:55 -117.155021 0.000000 Minimization converged after 63 steps. Maximum force component: 5.576680117691524e-09 eV/Angstrom Maximum stress component: 3.8135132405461263e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.79963274 0.25 0.07414823] [0.70036726 0.75 0.57414823] [0.20036726 0.75 0.92585177] [0.29963274 0.25 0.42585177] [0.1911735 0.25 0.71238406] [0.3088265 0.75 0.21238406] [0.8088265 0.75 0.28761594] [0.6911735 0.25 0.78761594] [0.52418636 0.25 0.9137126 ] [0.97581364 0.75 0.4137126 ] [0.47581364 0.75 0.0862874 ] [0.02418636 0.25 0.5862874 ] [0.463151 0.25 0.56567613] [0.036849 0.75 0.06567613] [0.536849 0.75 0.43432387] [0.963151 0.25 0.93432387]] cellpar = Cell([[8.348291788402927, 2.059778419512423e-36, 0.0], [1.227326677873075e-36, 2.404288005501241, 0.0], [0.0, 0.0, 3.9594266769173947]]) forces = [[-6.47282020e-10 2.37081102e-31 9.33966432e-10] [ 6.47282020e-10 1.59704233e-46 9.33966432e-10] [ 6.47282020e-10 -2.37081102e-31 -9.33966432e-10] [-6.47282020e-10 -1.59704233e-46 -9.33966432e-10] [ 1.40074467e-09 3.45606467e-46 8.69480286e-10] [-1.40074467e-09 2.37081102e-31 8.69480286e-10] [-1.40074467e-09 -4.74162203e-31 -8.69480286e-10] [ 1.40074467e-09 1.18540551e-30 -8.69480286e-10] [-1.91438040e-09 -9.48324406e-31 5.57668012e-09] [ 1.91438040e-09 4.72336083e-46 5.57668012e-09] [ 1.91438040e-09 9.48324406e-31 -5.57668012e-09] [-1.91438040e-09 -4.72336083e-46 -5.57668012e-09] [-2.00859573e-09 -4.95581881e-46 8.90381519e-11] [ 2.00859573e-09 2.37081102e-31 8.90381519e-11] [ 2.00859573e-09 4.95581881e-46 -8.90381519e-11] [-2.00859573e-09 -2.37081102e-31 -8.90381519e-11]] stress = [-1.92027272e-10 -7.49821167e-12 -3.81351324e-10 0.00000000e+00 0.00000000e+00 9.77074681e-47] energy per atom = -7.322188792191784 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0