[QE-users] Error to create pseudo-potential using virtual_v2.x

[Lorenzo Paulatto]

The problem is that the La pseudopotential includes projector for the 
empty f orbitals, which are kept in the core for Eu. You can either use 
an Europium pseudopotential with f orbitals, or remove them from Lanthanum.

I would recommend the former, which is much easier to do and avoids 
having to include correlation correction for the f orbitals.

I posted here: 
<https://mega.nz/#!w7hFQKjL!B8RGHxVqMRpmagwwdXZLPEdDqaShRGdpdfZCdPYCNf8>
a pseudopotential for Lantanum without the f, which can be mixed with 
the Eu one, please test it before using it.

cheers


On 3/18/20 1:33 PM, Soumyadeep wrote:
> Dear All,
> 
>    I am using virtual_v2.x executable in QE-6.5 to create a new 
> pseudo-potential under VCA. But I am getting following error,
> 
> ------------------------------------------------------------------------------------ 
> 
>    Input PP file #  1 in UPF format > Eu.pbe-spdn-rrkjus_psl.1.0.0.UPF
> 
>    Input PP file #  2 in UPF format > La.pbe-spfn-rrkjus_psl.1.0.0.UPF
> 
>   CAUTION !!!  You are mixing pseudos that  act on different angular 
> momenta
>   CAUTION !!!  You are mixing pseudos with a different number of projectors
>   New Pseudo = x Eu.pbe-spdn-rrkjus_psl.1.0.0.UPF + (1-x) 
> La.pbe-spfn-rrkjus_psl.1.0.0.UPF
>   mixing parameter x [0<x<1] = 0.9
>    pseudopotentials have different mesh
>          1261        1253
>     1.4474316913563750E-005   1.5997929220254669E-005
>     100.16965250934960        100.17801287286861
>    pseudopotentials have different mesh
>   capel =    1554.6022215066157
>   INTERPOLATE =  T
>   interpolate rho_atc
>    done
>    interpolate vloc0
>    interpolate betar
>    interpolate betar
>    interpolate betar
>    interpolate betar
>    interpolate betar
>    interpolate betar
>    interpolate betar
>    interpolate betar
>   upf(1)%lll =            0           0           1           1 
> 2           2
>   upf(2)%lll =            0           0           1           1 
> 2           2           3           3
>   pp_dij completed.
> 
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 
> 
>       Error in routine Virtual (1):
>       different nqlc are not implemented (yet)
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 
> 
> 
>       stopping ...
> 
>     How to overcome this error? Please help.
> 
> with many thanks and best regards
> Soumyadeep
> -------------------------------------------------------------------
> Soumyadeep Ghosh,
> Senior Research Fellow,
> Homi Bhabha National Institute (HBNI),
> Raja Ramanna Centre for Advanced Technology, Indore, India-452013
> Mob: (+91)9424664553
> User Lab: 0731244-2580
> Email: soumyadeepghosh35 at gmail.com, soumyadeep at rrcat.gov.in
> -------------------------------------------------------------------
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-- 
Lorenzo Paulatto - Paris