[Re:08] plotting DOS

Posted on : September 11, 2015 (Fri) 12:24:11

by Hitoshi

Hello Jeremy,

There are only 3 atoms in the atomic position field of your input file (natm=3), although ZnTiP2 contains 4 atoms.
natm should be equal to the integral multiple of the chemical formula.
You must specify all atomic positions in the basis.

Also, atomic number of Ti(titanium) is 22. 81 is Tl(thallium).
Which is correct?

Hitoshi