[Pw_forum] wrong pdos with pbesol

[Carlo Nervi]

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
>
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>



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