[Pw_forum] Error by generating pseudopotential

Sun Jun 4 11:25:10 CEST 2017

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 <p.giannozzi at gmail.com>
wrote:

> That document only covers the simplest case: single-channel normconserving
>
> Paolo
>
> On Sat, Jun 3, 2017 at 8:37 PM, Ary Junior <aryjunior at gmail.com> 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 <ricardo at df.ufscar.br>
> 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 <ricardo at df.ufscar.br> 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 <aryjunior at gmail.com> 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/pw_forum@pwscf.org/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 <ricardo at df.ufscar.br
> >
> >>>> 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 <aryjunior at gmail.com> 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 <
> ricardo at df.ufscar.br>
> >>>>>> 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
> >>>>>>>
> >>>>>>> _______________________________________________
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> >>>>>>
> >>>>>>
> >>>>>>
> >>>>>>
> >>>>>> --
> >>>>>> http://lattes.cnpq.br/8221674673413336
> >>>>>>
> >>>>>> _______________________________________________
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> >>>>>
> >>>>>
> >>>>>
> >>>>>
> >>>>> --
> >>>>> Ricardo Afonso
> >>>>> Student of Magnetism and Superconductivity Group
> >>>>> Federal University of Sao Carlos
> >>>>>
> >>>>> _______________________________________________
> >>>>> Pw_forum mailing list
> >>>>> Pw_forum at pwscf.org
> >>>>> http://pwscf.org/mailman/listinfo/pw_forum
> >>>>
> >>>>
> >>>>
> >>>>
> >>>> --
> >>>> http://lattes.cnpq.br/8221674673413336
> >>>>
> >>>> _______________________________________________
> >>>> Pw_forum mailing list
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> >>>> 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
> >> Pw_forum at pwscf.org
> >> http://pwscf.org/mailman/listinfo/pw_forum
> >
> >
> >
> >
> > --
> > http://lattes.cnpq.br/8221674673413336
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > 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
> _______________________________________________
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