[QE-users] Error in nscf calculation (Pietro Delugas)

Pietro Delugas pdelugas at sissa.it
Sun Sep 16 16:12:59 CEST 2018


Hello

checked my sent folder, the message is there. I  rewrite it in any case

your input file has

startingpot='atom'.

This  is usually wrong.  An  nscf calculation need to read   the charge 
density from a previous calculation.

In nscf case thus  startingpot may be left unspecified or, specifying 
it  needs to be

startingpot='file'.

hope this time you can read the message

regards - Pietro



On 16/09/2018 15:59, Mirwaiz Rahaman wrote:
> Hi,
> There is no message in your reply. Please have a look.
> Thanks
>
> -- 
> /Mirwaiz Rahaman/
> /Semiconductor Lab/
> /Materials Science Centre/
> /IIT Kharagpur/
> /W.B. 721302/
> /mob:- 9038537914/
>
>
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