Hi, Try the pslibrary by Prof. Andrea Dal Corso ( http://www.quantum-espresso.org/pseudopotentials/pslibrary/) for multiple channel pseudopotentials.
best, sonu *===============================================* With kind regards, Dr. S Kumar, Post doctoral fellow Physical Sciences and Engineering Divison, IBN Sina Building, KAUST, Thuwal, KSA *===============================================* On Sun, Jun 4, 2017 at 1:24 AM, Paolo Giannozzi <[email protected]> wrote: > 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 >
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