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

[Guido Menichetti]

Hi Giuseppe,

Thank you very much for the warning!
I will ask Lorenzo for advices.

Have a nice day

Il giorno gio 3 gen 2019 alle ore 16:33 Giuseppe Mattioli <
giuseppe.mattioli at ism.cnr.it> ha scritto:

>
> Dear Andrea and Guido
> I would add further warning: test the pseudos, because I’ve obtained
> different total energies for the same  species and input by building
> the oncvpp code with different compilers, and even ghost states when
> compiling 3.3.1 with gfortran 4.9 some time ago. Lorenzo Paulatto
> rebuilt the entire sg15 library of ONCVPPs with the pseudo wave
> functions, and I’m happily using his files. Maybe you can ask him,
> because I cannot share them at the moment.
> HTH
> Giuseppe
>
> Guido Menichetti <menichetti.guido at gmail.com> ha scritto:
>
> > 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
> >> users at lists.quantum-espresso.org
> >> https://lists.quantum-espresso.org/mailman/listinfo/users
> >
> >
> >
> > --
> > ***************************************
> > 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
> > ****************************************
>
>
>
> GIUSEPPE MATTIOLI
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> Via Salaria Km 29,300 - C.P. 10
> I-00015 - Monterotondo Scalo (RM)
> Mob (*preferred*) +39 373 7305625
> Tel + 39 06 90672342 - Fax +39 06 90672316
> E-mail: <giuseppe.mattioli at ism.cnr.it>
>
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 
***************************************
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
****************************************
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190103/716b85c1/attachment.html>