[Pw_forum] Error by generating pseudopotential

[Ary Junior]

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
>>
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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
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>



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