[QE-users] error with virtual_v2.x

[Lorenzo Paulatto]

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 
the input file used to generate them, have a look if you can make sense 
of it, and tweak them to be compatible. How to do it, depends on the 
specific pseudopotentials and the code used to generate them, which you 
do not specify.

cheers

On 28/10/2022 09:13, Lucian D. Filip wrote:
>
> 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 implemented (yet)
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
> *** The MPI_Comm_f2c() function was called before MPI_INIT was invoked.
> *** This is disallowed by the MPI standard.
> *** Your MPI job will now abort.
> [hidra:77620] Local abort before MPI_INIT completed completed 
> successfully, but am not able to aggregate error messages, and not 
> able to guarantee that all other processes were killed!
>
> On this particular machine I have installed QE 7.1 a few minutes ago 
> with the linux gfortran distribution. On my cluster I have QE v7.0 
> with interl fortran and I get the same thing.
>
> I am trying to mix Ba and Sr but I get the same error for Ti and Zr. 
> The last two used to work in previous versions.
>
> Anyone know what is going on?
>
> Cheers
>
> -- 
> *Dr. Lucian Dragos Filip*
> National Institute of Materials Physics
> Atomistilor str. 405A, PO Box MG. 7
> Magurele, 077125
> Bucharest, Romania
> E-mail: lucian.filip at infim.ro
> Website: https://lucianfilip.wordpress.com/
>
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-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
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