[Pw_forum] Error by generating pseudopotential

[Ary Junior]

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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>>>
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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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