Dear Dr. Tran, I have used both plain GGA & nlvdw independently & in both cases the results are same. I have used Rmr*Kmax=9 for nlvdw & 7 for GGA. Do you think moving to larger Rmt*Kmax may solve the problem? I am currently going through the literature you have sent..
with regards, On Wed, 3 Jun 2020 at 23:53, Tran, Fabien <fabien.t...@tuwien.ac.at> wrote: > At first sight you struct file seems ok, but this is difficult to help you > without more details. For instance: Which functional have you used? Are you > keeping the c/a ratio fixed? Have you looked into the literature: > > https://aip.scitation.org/doi/abs/10.1063/1.4948434 > > > ------------------------------ > *From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of > shamik chakrabarti <shamik15041...@gmail.com> > *Sent:* Wednesday, June 3, 2020 8:06 PM > *To:* A Mailing list for WIEN2k users > *Subject:* [Wien] Structure optimization of Beta -Sn > > Dear wien2k users, > > I am trying to optimize the structure of > Beta - Sn. However, even after 20% increment of the volume there is no sign > of energy minima. I am attaching the struct file herewith this mail > for your consideration. > > Looking forward to hearing from you. > > with regards, > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > _______________________________________________ > 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 > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
_______________________________________________ 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