[Pw_forum] Error by generating pseudopotential

[Ricardo Afonso]

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
>>>>
>>>> _______________________________________________
>>>> 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
>>>
>>
>>
>>
>> --
>> 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
>



-- 
Ricardo Afonso
Student of Magnetism and Superconductivity Group
Federal University of Sao Carlos
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170603/14f311dd/attachment.html>