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: [email protected], [email protected]
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