[Re:12] plotting DOS

Posted on : September 21, 2015 (Mon) 19:45:33

by Jeremy

Hi Hitoshi,

Thanks for your advices !

I also get a small (about 0.02 Ry) bandgap when I use bct for brvtyp, and the bandgap is about 0.29 eV in my VASP calculations, the two gap data are quite close ! I am checking the differences between my VASP calculation and the former VASP bandgap date which was provided.

I failed when I calculated ZnTiP2 as a simple tetragonal (st) crysta, the program said something like 'too many atoms'. What should I do?

One more question, if I use 'srals' for 'reltyp', the program will calculate the case with spin-orbit coupling, is that right?