[Pw_forum] Reg: Is Pseudopotential should be same for all elements?

Sonu Kumar 1009ukumar at gmail.com
Wed Feb 5 08:18:18 CET 2014

Yes, you can use the combination of ncpp  and uspp,
​ but the kinetic energy cutoff = max{ecut_ncpp, ecut_uspp​
}​​, and you know ecut _ncpp is large.​
​ Accordingly, ecutrho has to be set.


On Wed, Feb 5, 2014 at 12:24 PM, Peram sreenivasa reddy <
peramsreenivas at gmail.com> wrote:

> Dear Pwscf users and developers,
>                In Quantum espresso i can get the same type Norm-Conserving
> pseodopotentials for all the elements like case.pbe-mt_fhi.UPF. But in the
> case of ultra soft pseudo potentials it is different. For example if my
> system consist of Nb and Sn elements, i can get Nb.pbe-nsp-van.UPF<http://www.quantum-espresso.org/wp-content/uploads/upf_files/Nb.pbe-nsp-van.UPF>for Nb element and
> Sn.pbe-dn-rrkjus_psl.0.2.UPF<http://www.quantum-espresso.org/wp-content/uploads/upf_files/Sn.pbe-dn-rrkjus_psl.0.2.UPF>,
> Sn.rel-pbe-dn-rrkjus_psl.0.2.UPF<http://www.quantum-espresso.org/wp-content/uploads/upf_files/Sn.rel-pbe-dn-rrkjus_psl.0.2.UPF>for Sn element. Different methods are used in developing these potentials.
>              Now my question is, can i use these potentials in my
> calculations?. If i use one NC and one ultrasoft what will happen?.
> Thank you in advance...
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140205/8ca8b3d2/attachment.html>

More information about the users mailing list