[Pw_forum] wrong pdos with pbesol

[Максим Арсентьев]

Thank you Carlo,

I now running simple PBE, waiting for results
Where to get these pseudos?

2017-05-22 11:59 GMT+04:00 Carlo Nervi <carlo.nervi at unito.it>:

> Dear Maxim,
> I personally never had great feeling with pbesol with Li and light atoms.
> I don't know if this could help, but in my cases it gave, after vc-relax, a
> cell far from the experimental data. I preferred to use pw86pbe with xdm
> correction and ad-hoc selected parameters (a1 = 1.2153 and a2 = 2.3704).
> See http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b00821 and
> http://www.sciencedirect.com/science/article/pii/S0360319916305870
>
> All the best,
>
> Carlo
>
>
>
> 2017-05-21 21:20 GMT+02:00 Максим Арсентьев <ars21031960 at gmail.com>:
>
>> Dear all,
>>
>> I want to calculate PDOS of Li2MnSiO4 ang dot this (Mn 3d is not at the
>> conduction band as in other papers):
>> I used this input and ultrasoft-PBESol pseudos form here
>> http://theossrv1.epfl.ch/Main/Pseudopotentials
>>
>>
>>
>> Many thanks,
>> Maxim Arsent'ev, Ph.D. (Chemistry)
>> Laboratory of research of nanostructures
>> Institute of Silicate Chemistry of RAS
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
>
> ------------------------------------------------------------
> Prof. Carlo Nervi carlo.nervi at unito.it  Tel:+39 0116707507/8
> Fax: +39 0116707855      -      Dipartimento di Chimica, via
> P. Giuria 7, 10125 Torino, Italy.    http://lem.ch.unito.it/
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Best wishes,
Maxim Arsent'ev, Ph.D. (Chemistry)
Laboratory of research of nanostructures
Institute of Silicate Chemistry of RAS
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170522/248c6432/attachment.html>