Hello Lucian,
it is not a bug, but an error message. it is telling you that the two
pseudopotentials need to be generated with very similar parameters (same
r_inner) in order for the virtual_v2 code to be able to mash them
together. At the beginning of each UPF file there should be a copy of
Hello all,
I have encountered a weird error with virtual_v2.x in QE v7.1
I get the following when I try to mix any two US pseuso potentials:
%%
Error in routine Virtual (1):
different rinner are not
Dear PWSCF users,
I was trying to mix two atoms Barium and Sodium with Virtual crystal
approximation. While executing virtual_v2.x in QE-7.0 for two
pseudopotential files Ba.pbe-spn-rrkjus_psl.1.0.0.UPF and
Na.pbe-spn-rrkjus_psl.1.0.0.UPF, error 'different nqlc are not
implemented (yet)'
It may not be the reason for the error you get, but: Pb is a PAW potential.
I do not think VCA is implemented for PAW.
Paolo
On Fri, Sep 25, 2020 at 9:04 PM Sriram A wrote:
> Dear Users and Experts,
> I am trying to use VCA to mix UPF files for Pb and Sn, and Se and Te for a
> High Entropy
Dear Users and Experts,
I am trying to use VCA to mix UPF files for Pb and Sn, and Se and Te for a
High Entropy Alloy. Using virtual_v2.x gives me the following error.
Kindly help me rectify the same.
> $ virtual_v2.x
>
> Generate the UPF pseudopotential for a virtual atom
> combining two
