That document only covers the simplest case: single-channel normconserving Paolo
On Sat, Jun 3, 2017 at 8:37 PM, Ary Junior <[email protected]> wrote: > Hi, > > I guess you know the following document > > http://www.quantum-espresso.org/wp-content/uploads/Doc/pseudo-gen.pdf > > It was written by an expert. Read it carefully and try to run all the atomic > tests before go to the solid-state calculations with plane waves. > > Ary Ferreira > > FAPESP postdoctoral fellow > UFSCar - Brazil > > > On Sat, Jun 3, 2017 at 2:32 PM, Ricardo Afonso <[email protected]> wrote: >> >> I'm attaching the input and output. It looks everything worked out. I'm >> gonna run some tests. >> >> On 3 June 2017 at 14:24, Ricardo Afonso <[email protected]> wrote: >>> >>> I have tried the last option, which would be inserting lnc2paw = .true. >>> By what I've understood, that will construct a pseudopotential with norm >>> conserving. Is that right? >>> >>> Although I have got this error after trying this option. >>> >>> >>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >>> Error in routine run_pseudo (1): >>> Errors in PS-KS equation >>> >>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >>> >>> Any guess of what is going wrong now? I'm sorry but I'm not an expert on >>> generating pseudopotential. >>> >>> Thanks a lot. >>> >>> On 3 June 2017 at 11:11, Ary Junior <[email protected]> wrote: >>>> >>>> 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 >>>> >>>> _______________________________________________ >>>> 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 >> >> >> >> >> -- >> 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 -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
