<div dir="ltr"><div>Hi Giuseppe,</div><div><br></div><div>Thank you very much for the warning! <br></div><div>I will ask Lorenzo for advices.</div><div class="gmail-yj6qo gmail-ajU"><div id="gmail-:uz" class="gmail-ajR" tabindex="0"><img class="gmail-ajT" src="https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif"></div></div><div class="gmail-adL"><span class="gmail-im"><div><br></div><div>Have a nice day</div></span></div></div><br><div class="gmail_quote"><div dir="ltr">Il giorno gio 3 gen 2019 alle ore 16:33 Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.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>
Dear Andrea and Guido<br>
I would add further warning: test the pseudos, because I’ve obtained <br>
different total energies for the same species and input by building <br>
the oncvpp code with different compilers, and even ghost states when <br>
compiling 3.3.1 with gfortran 4.9 some time ago. Lorenzo Paulatto <br>
rebuilt the entire sg15 library of ONCVPPs with the pseudo wave <br>
functions, and I’m happily using his files. Maybe you can ask him, <br>
because I cannot share them at the moment.<br>
HTH<br>
Giuseppe<br>
<br>
Guido Menichetti <<a href="mailto:menichetti.guido@gmail.com" target="_blank">menichetti.guido@gmail.com</a>> ha scritto:<br>
<br>
> Hi Andrea,<br>
><br>
> Thank you very much for your help and the quick answer.<br>
><br>
> I will try to re-build the pseudo following your recipe.<br>
><br>
> Thank you again.<br>
> Have a nice day<br>
><br>
> G.<br>
><br>
> Il giorno gio 3 gen 2019 alle ore 12:52 Andrea Ferretti <<br>
> <a href="mailto:andrea.ferretti@unimore.it" target="_blank">andrea.ferretti@unimore.it</a>> ha scritto:<br>
><br>
>><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<br>
>> <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<br>
>> 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<br>
>> 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<br>
>> 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<br>
>> 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>
>> _______________________________________________<br>
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><br>
><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>
GIUSEPPE MATTIOLI<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
Via Salaria Km 29,300 - C.P. 10<br>
I-00015 - Monterotondo Scalo (RM)<br>
Mob (*preferred*) +39 373 7305625<br>
Tel + 39 06 90672342 - Fax +39 06 90672316<br>
E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>><br>
<br>
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