[Re:01] DOS of bulk Pt3Ti

Posted on : June 26, 2018 (Tue) 06:50:31

by Administrator

Dear Noushin,

if you are intending to calculate electronic structure of of Pt3Ti of L1_0 structure, you have to specify "sc" instead o "bcc". The structure is not bcc. Also "4.5" for energy width is too big 1.5 should be enough.

Best regards,

KKR Administrator