[Pw_forum] Error by generating pseudopotential

[Paolo Giannozzi]

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
>>>>>
>>>>> _______________________________________________
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>>>>
>>>>
>>>>
>>>>
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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
>>
>>
>>
>>
>> --
>> Ricardo Afonso
>> Student of Magnetism and Superconductivity Group
>> Federal University of Sao Carlos
>>
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>> Pw_forum at pwscf.org
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>
>
>
>
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>
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-- 
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