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.fi...@infim.ro
Website: https://lucianfilip.wordpress.com/
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Dr. Lorenzo Paulatto
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http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
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_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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