[Pw_forum] Problem in obtaining DOS

[Paolo Giannozzi]

On Mon, 2014-06-23 at 11:11 +0530, Mitul Mundra wrote:


> I am trying to obtain DOS for one of my systems. For the DOS, I first
> ran a scf calculation followed by a nscf calculation having a denser
> k-points grid. In the nscf calculation, my prefix in the &Control
> namelist got changed by mistake. As a result, in my tmp folder, i have
> two folders corresponding to the two prefixes. Now, I am confused
> about what prefix to use in the input file for dos.x.

the prefix that was used by the scf calculation. It contains the correct
scf potential (unless you overwrote it)

P.

>  Should I run the nscf calculation again with the same prefix as in
> scf or is there a better way to correct my mistake?
> 
> 
> Thanks
> Mitul Mundra
> Final Year Dual Degree Student 
> Department of Chemical Engineering
> IIT Kanpur
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-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222