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