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

[Soumyadeep]

Thank you very much.

with best regards
Soumyadeep

On 18-03-2020 18:45, Lorenzo Paulatto wrote:
> 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
>> -------------------------------------------------------------------
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX 
>> (www.max-centre.eu/quantum-espresso)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users