Hi, Bin, The input file seems fine to me. You have switched on both LDAU and spin polarization. My calculations with LDAU have a non-zero Eldau. Can you show us your output file?
cheers, Haibo On Mon, Sep 13, 2010 at 6:49 PM, Bin Shao <[email protected]> wrote: > Dear, Haibo, > > Thank you for your reply. > > Actually, there is no error or warning messages in my computation. But I > note that the job can be finished in serial mode, maybe the Fe system is too > small, some error happens in the process of allocating the memory. > > Indeed, I want to using the LDA+U in NiO systems, the attachment is my input > file. The job can run successfully, but the result shows no difference > between the system plus U and without U. Moreover, the Eldau is 0 in the > output file. > > Could you give me some suggestion about my computation setting, especially, > about the LDAU. Thank you in advance! > > Best, > > On Mon, Sep 13, 2010 at 1:03 PM, Haibo Guo <[email protected]> wrote: >> >> Hi, Bin Shao, >> >> There seem to be no error or warning messages shown in your email. >> After a quick scan to your input file, I found the settings of basis >> vectors may need your attention. >> >> > %block LatticeVectors >> > 0.50000 0.500000 0.500000 >> > 0.50000 -0.500000 0.500000 >> > 0.50000 0.500000 -0.500000 >> > %endblock LatticeVectors >> >> But this may not be relevant to the unexpected stop of SIESTA. >> >> Cheers, >> Haibo > > > > -- > Bin Shao, Ph.D. Candidate > College of Information Technical Science, Nankai University > 94 Weijin Rd. Nankai Dist. Tianjin 300071, China > Email: [email protected] >
