Dear users I have prepared an input for interaction between CO and Pd(110). I optimized 3*3*3 supercell of Pd bulk, and then cleaved a 110 surface and constructed a slab. I inserted CO molecule which has been optimized with QE5.0.2 in it. Now, I try to optimize this mixed system (CO+Pd(110)).
My main problem is that in scf I see the fluctuation in energies. My input and output has been attached. In all calculations I used QE5.0.2 and the same USPP. I used PBE DFT in the PP. I used nspin=2 due to the presence of oxygen atom. I introduced start_magnetization for all species. I fixed three bottom layers in the cell. I used ibrav=14 to optimize bulk phase of Pd, and didn't change it in all computation. I used degauss=0.001RY. In addition I used smearing technique for both bulk and slab. The run is continuing, but I think finally, I will encounter with problem. Any idea for rapid convergence and solve the issue in fluctuation energy is appreciated. Regards David Foster Ph.D. Student of Chemistry -------------- next part -------------- A non-text attachment was scrubbed... Name: pd_333_co.in Type: application/octet-stream Size: 4488 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140420/e6fea387/attachment.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: pd_333_co.out Type: application/octet-stream Size: 68986 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140420/e6fea387/attachment-0001.obj
