<div dir="ltr"><div>Hi Andrea, <br></div><div><br></div><div>Thank you very much for your help and the quick answer. <br></div><div><br></div><div>I will try to re-build the pseudo following your recipe. <br></div><div><br></div><div>Thank you again.</div><div>Have a nice day</div><div><br></div><div>G.</div></div><br><div class="gmail_quote"><div dir="ltr">Il giorno gio 3 gen 2019 alle ore 12:52 Andrea Ferretti <<a href="mailto:andrea.ferretti@unimore.it">andrea.ferretti@unimore.it</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><br>
<br>
Hi Guido,<br>
<br>
I think the issue can be related to the lack of atomic orbitals in the <br>
oncv upf files.<br>
>From the link you report, I see number_of_wfc="0" for all of the <br>
pseudo's.<br>
<br>
(These are not the beta projectors, there by construction, but auxiliary <br>
atomic orbitals needed for atomic projections, DFT+U, etc).<br>
<br>
If you really want to use these pseudos, a possible solution that worked <br>
with us in the past is to simply regenerate the pseudo with a newer <br>
version of the oncv code.<br>
<br>
For instance, the following procedure worked with me:<br>
<br>
* extract the oncv input file from the given UPF files without atomic wfc<br>
* download and compile a recent version of the oncv code (v3.2.3 worked<br>
for me)<br>
* adapt the PP input file to this version of oncv (if I remeber correctly<br>
a few input flags changed). Select upf output fmt<br>
* re-generate the pseudo (a different and larger radial grid will<br>
generated). Atomic wfcs should be there.<br>
* possibly check that the two pseudos give almost identical results<br>
<br>
take care<br>
Andrea<br>
<br>
> <br>
> I have an issue with ONCV pseudopotentials (taken from <a href="http://www.quantum-simulation.org/potentials/sg15_oncv/" rel="noreferrer" target="_blank">http://www.quantum-simulation.org/potentials/sg15_oncv/</a>) and projwfc.x.<br>
> <br>
> I used qe-6.3, q-e-develop (updated 29/12/2018) versions to test this issue.<br>
> <br>
> I used the example in PP/examples/ForceTheorem_example as simple test.<br>
> Following the example, I ran pw.x < <a href="http://sr.in" rel="noreferrer" target="_blank">sr.in</a> > sr.out_sg15 with the scalar-relativistic pseudopotential.<br>
> Then I ran pw.x < <a href="http://par.in" rel="noreferrer" target="_blank">par.in</a> > par.out_sg15 with the full relativistic pseudo.<br>
> At the end I ran projwfc.x < <a href="http://proj_par.in" rel="noreferrer" target="_blank">proj_par.in</a> > proj_par.out but it resturns:<br>
> <br>
> ** On entry to ZGEMM parameter number 13 had an illegal value<br>
> <br>
> The input and output files together with the pseudos are shared in the following link.<br>
> <br>
> <br>
> I hope you can help me to solve this issue.<br>
> Thank you for your work,<br>
> Kind Regards<br>
> <br>
> Guido<br>
> <br>
> --<br>
> ***************************************<br>
> Guido Menichetti<br>
> Post-Doc researcher in Solid State Physics<br>
> Istituto Italiano di Tecnologia<br>
> Graphene Labs: Theory and technology of 2D materials<br>
> Address: Via Morego, 30, 16163 Genova<br>
> Email: <a href="mailto:guido.menichetti@iit.it" target="_blank">guido.menichetti@iit.it</a> <br>
> <a href="mailto:guido.menichetti@df.unipi.it" target="_blank">guido.menichetti@df.unipi.it</a> <br>
> <a href="mailto:menichetti.guido@gmail.com" target="_blank">menichetti.guido@gmail.com</a><br>
> ****************************************<br>
> <br>
><br>
<br>
-- <br>
Andrea Ferretti, PhD<br>
S3 Center, Istituto Nanoscienze, CNR<br>
via Campi 213/A, 41125, Modena, Italy<br>
Tel: +39 059 2055322; Skype: andrea_ferretti<br>
URL: <a href="http://www.nano.cnr.it" rel="noreferrer" target="_blank">http://www.nano.cnr.it</a><br>
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