[QE-users] Issue with ONCV pseudos and projwfc.x (lforcet=.true.)

[Guido Menichetti]

Hi Andrea,

Thank you very much for your help and the quick answer.

I will try to re-build the pseudo following your recipe.

Thank you again.
Have a nice day

G.

Il giorno gio 3 gen 2019 alle ore 12:52 Andrea Ferretti <
andrea.ferretti at unimore.it> ha scritto:

>
>
> Hi Guido,
>
> I think the issue can be related to the lack of atomic orbitals in the
> oncv upf files.
> From the link you report, I see  number_of_wfc="0"  for all of the
> pseudo's.
>
> (These are not the beta projectors, there by construction, but auxiliary
> atomic orbitals needed for atomic projections, DFT+U, etc).
>
> If you really want to use these pseudos, a possible solution that worked
> with us in the past is to simply regenerate the pseudo with a newer
> version of the oncv code.
>
> For instance, the following procedure worked with me:
>
> * extract the oncv input file from the given UPF files without atomic wfc
> * download and compile a recent version of the oncv code (v3.2.3 worked
>    for me)
> * adapt the PP input file to this version of oncv (if I remeber correctly
>    a few input flags changed). Select upf output fmt
> * re-generate the pseudo (a different and larger radial grid will
>    generated). Atomic wfcs should be there.
> * possibly check that the two pseudos give almost identical results
>
> take care
> Andrea
>
> >
> > I have an issue with ONCV pseudopotentials (taken from
> http://www.quantum-simulation.org/potentials/sg15_oncv/) and projwfc.x.
> >
> > I used qe-6.3, q-e-develop (updated 29/12/2018) versions to test this
> issue.
> >
> > I used the example in PP/examples/ForceTheorem_example as simple test.
> > Following the example, I ran pw.x < sr.in > sr.out_sg15 with the
> scalar-relativistic pseudopotential.
> > Then I ran pw.x < par.in > par.out_sg15 with the full relativistic
> pseudo.
> > At the end I ran projwfc.x < proj_par.in > proj_par.out but it resturns:
> >
> > ** On entry to ZGEMM parameter number 13 had an illegal value
> >
> > The input and output files together with the pseudos are shared in the
> following link.
> >
> >
> > I hope you can help me to solve this issue.
> > Thank you for your work,
> > Kind Regards
> >
> > Guido
> >
> > --
> > ***************************************
> > Guido Menichetti
> > Post-Doc researcher in Solid State Physics
> > Istituto Italiano di Tecnologia
> > Graphene Labs: Theory and technology of 2D materials
> > Address: Via Morego, 30, 16163 Genova
> > Email:   guido.menichetti at iit.it
> >              guido.menichetti at df.unipi.it
> >              menichetti.guido at gmail.com
> > ****************************************
> >
> >
>
> --
> Andrea Ferretti, PhD
> S3 Center, Istituto Nanoscienze, CNR
> via Campi 213/A, 41125, Modena, Italy
> Tel: +39 059 2055322;  Skype: andrea_ferretti
> URL: http://www.nano.cnr.it
> _______________________________________________
> users mailing list
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-- 
***************************************
Guido Menichetti
Post-Doc researcher in Solid State Physics
Istituto Italiano di Tecnologia
Graphene Labs: Theory and technology of 2D materials
Address: Via Morego, 30, 16163 Genova
Email:   guido.menichetti at iit.it
             guido.menichetti at df.unipi.it
             menichetti.guido at gmail.com
****************************************
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