Hi, My struct file and my regular scf result are in addition.
Best Regards, sp2.tar.gz <https://drive.google.com/file/d/1nW4EQm_NITlw-O55srh0SXnVvZVTqTr0/view?usp=drive_web> 2018-03-21 14:41 GMT+03:00 <t...@theochem.tuwien.ac.at>: > Hi, yes attach your files. > > On Wednesday 2018-03-21 09:55, hüsnü kara wrote: > > Date: Wed, 21 Mar 2018 09:55:37 >> From: hüsnü kara <husnukar...@gmail.com> >> Reply-To: A Mailing list for WIEN2k users <w...@zeus.theochem.tuwien.ac. >> at> >> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> >> Subject: [Wien] Band structure and Dos contradiction of an alloy >> >> >> Dear Fabien Tran, >> >> I was wrongly in digested mode, so I couldn`t answer your questions. >> Now, I turned as non-digested mode. >> >> I use normally (20X20X20) 8000 k-mesh, I increased it up to 64000, the >> result has no changed. >> >> I noticed that my first e-mail was wrong. For spin down channels, both >> (the bandstructure and the dos) give same (metallic) >> result. This result is consistent with the literature. >> >> For spin up channel, the bandstructure is metallic and the dos is >> semiconducting. The literature claims that the material is >> semiconducting for spin-up channel. >> >> According to these results, I`m wrong for bandstructure calculations but >> I know that I`m not wrong for bandstructure >> calculations. So if it is possible, could you check it? >> >> I can send you my struct file and my regular scf result. >> >> Best Regards, >> >> -- >> >> Hüsnü Kara >> >> >> >> > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html > > -- Hüsnü Kara Doktora Öğrencisi/ PhD Candidate Yıldız Teknik Üniversitesi/ Yildiz Technical University İstanbul / Turkey
sp.struct
Description: Binary data
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