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 < [email protected]> 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: [email protected] > > [email protected] > > [email protected] > > **************************************** > > > > > > -- > 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 > [email protected] > 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: [email protected] [email protected] [email protected] ****************************************
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