Hi, According to the source code 5.3.0, in the subroutine gener_pseudo (atomic/src/gener_pseudo.f90), since you have lpaw = .true. and tm = .true., the PS-WF should be computed with the subroutine compute_phi_tm (atomic/src/compute_phi_tm.f90). There is an input variable lnc2paw, which is .false. by default. I think that it tells whether the PAW dataset is generate from the NC PS-WF, but I think it's still not documented. This issue has recently been discussed in this forum at
https://www.mail-archive.com/[email protected]/msg31248.html I think you can follow this thread or try to set lnc2paw = .true.. I have never tried it. Ary Ferreira FAPESP postdoctoral fellow UFSCar - Brazil On Sat, Jun 3, 2017 at 10:00 AM, Ricardo Afonso <[email protected]> wrote: > If I set the variable lpaw=.false. then I have a USPP, which I have not > tested yet. Could you explain why lpaw=.true. in this case brings me a zero > bmatrix? > Thanks a lot. > > On 2 June 2017 at 20:56, Ary Junior <[email protected]> wrote: > >> Hi, >> >> Without any information about your USPP, I think that something is wrong >> with the B_ij matrix. Its inverse is necessary to construct the projectors. >> Look for the string "The bmat matrix" in your output file and check whether >> the matrix makes sense for you. What about the rcut, rcutus and reference >> energies of additional projectors? >> >> Ary Ferreira >> >> FAPESP postdoctoral fellow >> UFSCar - Brazil >> >> >> On Fri, Jun 2, 2017 at 10:14 AM, Ricardo Afonso <[email protected]> >> wrote: >> >>> Dear QE users, >>> >>> I have tried to generate a pseudo potential, fully relativistic, for Co. >>> Unfortunately I got the following error, which might be a bug. Does >>> anyone know what could possibly be wrong? >>> >>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >>> %%%%%%%%%%%%%%%%%%% >>> Error in routine invmat (1): >>> error in DGETRF >>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >>> %%%%%%%%%%%%%%%%%%% >>> >>> Thank you all in advance. >>> >>> -- >>> Ricardo Afonso >>> Student of Magnetism and Superconductivity Group >>> Federal University of Sao Carlos >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> >> -- >> http://lattes.cnpq.br/8221674673413336 >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Ricardo Afonso > Student of Magnetism and Superconductivity Group > Federal University of Sao Carlos > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- http://lattes.cnpq.br/8221674673413336
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