[QE-users] default nbnd

[Pietro Davide Delugas]

Hello
For pw you have to look in PW/src/setup.f90 around line 330, just set 
1.3 instead of 1.2.
Pietro

On 03/11/2019 09:35 PM, Aleksandra Oranskaia wrote:
> Hello dear users and developers of QE,
>
> Could please someone advice which lines to change in the source code 
> for nbnd to add by default not 20%, but 30% empty bands?
>
> I need it for using QE for the evolutionary crystallography algorithm 
> which depends on generating and optimizing large set of structures (of 
> different composition), and particularly my systems are metallic or 
> narrow band gap semiconductors that for good convergence need ~ 30% 
> empty states.
>
>
> Thanks in advance,
>
> Best,
> Alex.
> ___
> Aleksandra Oranskaia (M.Sc.)
> ChemS PhD student, KAUST
> Phone: +966 50 1335254
>
>
>
>
>
>
>
> ------------------------------------------------------------------------
> This message and its contents, including attachments are intended 
> solely for the original recipient. If you are not the intended 
> recipient or have received this message in error, please notify me 
> immediately and delete this message from your computer system. Any 
> unauthorized use or distribution is prohibited. Please consider the 
> environment before printing this email.
>
>
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190312/fa4a5ec5/attachment.html>