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)' appears and error 'different rinner are not
implemented (yet)' appears if I use older version of Na pseudopotential
Na.pbe-spn-rrkjus_psl.1.0.0.UPF. Two pseudopotential files have
different number of valence electrons and projectors.
However, when mixing Ba.pbe-spn-rrkjus_psl.1.0.0.UPF and
Na.pbe-spn-rrkjus_psl.0.2.UPF files with QE-6.4, a UPF file is
generated. I compared results of this generated file with CASTEP and
almost similar band structure appear with an extra band near the Fermi
level. Is there only one option left to regenerate a matching pair of
pseudopotential. I will really appreciate any help regarding generation
of accurate pseudopotential file.
Thanks for your time.
(Total energy derivative looks fine in finite basis set correction hence
perhaps no ghost states are produced in CASTEP)
with regards,
Amit Pokhriyal
Senior research fellow
RRCAT, Indore
_______________________________________________
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)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
