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 16:59:03 -114.485060 1.8043 BFGS: 1 16:59:03 -114.719506 1.7028 BFGS: 2 16:59:03 -115.033687 1.5105 BFGS: 3 16:59:03 -115.243200 1.4226 BFGS: 4 16:59:03 -115.406557 1.3487 BFGS: 5 16:59:03 -115.556271 1.2747 BFGS: 6 16:59:03 -115.704095 1.2008 BFGS: 7 16:59:03 -115.851769 1.1272 BFGS: 8 16:59:03 -115.999416 1.0529 BFGS: 9 16:59:03 -116.145922 0.9772 BFGS: 10 16:59:03 -116.289667 0.9664 BFGS: 11 16:59:03 -116.428773 0.9360 BFGS: 12 16:59:03 -116.561208 0.8870 BFGS: 13 16:59:03 -116.684865 0.8210 BFGS: 14 16:59:03 -116.797614 0.7391 BFGS: 15 16:59:03 -116.897340 0.6423 BFGS: 16 16:59:03 -116.981945 0.5311 BFGS: 17 16:59:03 -117.049321 0.4060 BFGS: 18 16:59:03 -117.096934 0.2727 BFGS: 19 16:59:03 -117.122674 0.1310 BFGS: 20 16:59:03 -117.127139 0.0830 BFGS: 21 16:59:03 -117.127590 0.0883 BFGS: 22 16:59:03 -117.129401 0.1202 BFGS: 23 16:59:03 -117.130290 0.1283 BFGS: 24 16:59:03 -117.134170 0.1427 BFGS: 25 16:59:03 -117.138659 0.1340 BFGS: 26 16:59:03 -117.142607 0.1155 BFGS: 27 16:59:03 -117.145876 0.1059 BFGS: 28 16:59:03 -117.147789 0.0739 BFGS: 29 16:59:03 -117.148320 0.0502 BFGS: 30 16:59:03 -117.149078 0.0603 BFGS: 31 16:59:03 -117.149706 0.0709 BFGS: 32 16:59:03 -117.150710 0.0674 BFGS: 33 16:59:03 -117.151450 0.0449 BFGS: 34 16:59:03 -117.151930 0.0470 BFGS: 35 16:59:03 -117.152289 0.0382 BFGS: 36 16:59:03 -117.152787 0.0515 BFGS: 37 16:59:03 -117.153430 0.0615 BFGS: 38 16:59:03 -117.154023 0.0522 BFGS: 39 16:59:03 -117.154360 0.0343 BFGS: 40 16:59:03 -117.154501 0.0220 BFGS: 41 16:59:03 -117.154561 0.0130 BFGS: 42 16:59:03 -117.154586 0.0121 BFGS: 43 16:59:03 -117.154596 0.0113 BFGS: 44 16:59:03 -117.154606 0.0117 BFGS: 45 16:59:03 -117.154623 0.0126 BFGS: 46 16:59:03 -117.154656 0.0130 BFGS: 47 16:59:03 -117.154709 0.0141 BFGS: 48 16:59:03 -117.154776 0.0159 BFGS: 49 16:59:03 -117.154843 0.0161 BFGS: 50 16:59:03 -117.154909 0.0183 BFGS: 51 16:59:03 -117.154968 0.0166 BFGS: 52 16:59:03 -117.155007 0.0095 BFGS: 53 16:59:03 -117.155019 0.0030 BFGS: 54 16:59:03 -117.155021 0.0010 BFGS: 55 16:59:03 -117.155021 0.0003 BFGS: 56 16:59:03 -117.155021 0.0001 BFGS: 57 16:59:03 -117.155021 0.0000 BFGS: 58 16:59:03 -117.155021 0.0000 BFGS: 59 16:59:03 -117.155021 0.0000 BFGS: 60 16:59:03 -117.155021 0.0000 BFGS: 61 16:59:03 -117.155021 0.0000 BFGS: 62 16:59:03 -117.155021 0.0000 BFGS: 63 16:59:03 -117.155021 0.0000 Minimization converged after 63 steps. Maximum force component: 5.5766820813984985e-09 eV/Angstrom Maximum stress component: 3.813504439498633e-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([[8.348291788402925, -5.895181930141867e-36, 0.0], [7.557423939032687e-37, 2.404288005501241, 0.0], [0.0, 0.0, 3.959426676917396]]) forces = [[-6.47271043e-10 -5.92702754e-31 9.33975376e-10] [ 6.47271043e-10 2.96351377e-31 9.33975376e-10] [ 6.47271043e-10 3.55621652e-31 -9.33975376e-10] [-6.47271043e-10 4.57073214e-46 -9.33975376e-10] [ 1.40074258e-09 1.18540551e-31 8.69493706e-10] [-1.40074258e-09 3.55621652e-31 8.69493706e-10] [-1.40074258e-09 -1.18540551e-31 -8.69493706e-10] [ 1.40074258e-09 -1.77810826e-31 -8.69493706e-10] [-1.91438938e-09 -1.18540551e-31 5.57668208e-09] [ 1.91438938e-09 1.18540551e-31 5.57668208e-09] [ 1.91438938e-09 1.18540551e-31 -5.57668208e-09] [-1.91438938e-09 -1.18540551e-31 -5.57668208e-09] [-2.00860429e-09 2.37081102e-31 8.90411425e-11] [ 2.00860429e-09 -7.11243305e-31 8.90411425e-11] [ 2.00860429e-09 -2.37081102e-31 -8.90411425e-11] [-2.00860429e-09 2.37081102e-31 -8.90411425e-11]] stress = [-1.92026999e-10 -7.49710595e-12 -3.81350444e-10 0.00000000e+00 0.00000000e+00 2.45638446e-33] energy per atom = -7.322188792191781 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0