[QE-users] Error in virtual_v2.x

[pokhriyalamit at rrcat.gov.in]

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