[QE-users] Fwd: error with qe 6.5

[José Carlos Conesa Cegarra]

Dear all,

Indeed I mistakedly confounded the conv_thr and ecutwfc values. Looking 
at the instructions I see now that ecutwfc is a value in Rydbergs. One 
reason for my mistake is that the ecutwfc values suggested for Co and Sn 
in the pseudos I used are 0.00 Ry; I did not go further, if I had looked 
for the pseudos of Ge and N I would have seen that the suggested values 
are around 40 Ry.

I will change the ecutwfc values to an average of those given by 
Giuseppe, and might test a few others.

Thanks to all,

José C. Conesa

El 15/02/2021 a las 12:46, Giuseppe Mattioli escribió:
>
> Dear José
>
> Maybe you are mistaking ecutwfc (in namelist &system) with conv_thr 
> (in namelist &electrons). The former is the wavefunction cutoff (in 
> Ry). Its generally meaningful values, depending on pseudopotential 
> type, are in a 25~250 Ry range. Thus your 1.0D-8 value is absurdly 
> small. The latter is the convergence threshold for wavefunctions in 
> the iterative scf steps. Its default value is 1.0D-6 and may be 
> lowered down to 1.0D-10 for different kinds of general-purpose 
> calculation.
>
> Without seeing sssp convergence tests, I would expect for your 
> pseudopotentials values around
>
> ecutwfc=40~60 Ry
> ecutrho=320~600 Ry
>
> HTH
> Giuseppe
>
> Quoting José Carlos Conesa Cegarra <jcconesa at icp.csic.es>:
>
>> I mean,
>>
>> ecutwfc=1.0D-8
>>
>> JC Conesa
>>
>> El 14/02/2021 a las 20:38, Paolo Giannozzi escribió:
>>> "decreasing" ?
>>>
>>> On Sun, Feb 14, 2021 at 8:16 PM José Carlos Conesa Cegarra 
>>> <jcconesa at icp.csic.es <mailto:jcconesa at icp.csic.es>> wrote:
>>>
>>>    Dear all,
>>>
>>>    Even decreasing ecutwfc by two orders of magnitude the error
>>>    remains the same. The PBE pseudopotentials are those included in
>>>
>>>    https://www.materialscloud.org/discover/sssp/table/
>>>    <https://www.materialscloud.org/discover/sssp/table/>
>>>
>>>    Please help.
>>>
>>>    -------- Mensaje reenviado --------
>>>    Asunto:     [QE-users] error with qe 6.5
>>>    Fecha:     Fri, 12 Feb 2021 13:49:24 +0100
>>>    De:     José Carlos Conesa Cegarra <jcconesa at icp.csic.es>
>>>    <mailto:jcconesa at icp.csic.es>
>>>    Responder a:     Quantum ESPRESSO users Forum
>>>    <users at lists.quantum-espresso.org>
>>>    <mailto:users at lists.quantum-espresso.org>
>>>    Para:     Quantum ESPRESSO users Forum
>>>    <users at lists.quantum-espresso.org>
>>>    <mailto:users at lists.quantum-espresso.org>
>>>
>>>
>>>
>>>    Dear all,
>>>
>>>    I have found (several times) this error with qe-6.5:
>>>
>>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>>         Error in routine allocate_fft (1):
>>>         wrong ngm
>>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>>
>>>         stopping ...
>>>
>>>    The input file is attached. Please help
>>>
>>>    --     José C. Conesa
>>>    Research Professor
>>>    Instituto de Catálisis y Petroleoquímica, CSIC
>>>    Marie Curie, 2; Campus de Cantoblanco
>>>    28028 Madrid (Spain)
>>>    Phone +34 915854766
>>>
>>>
>>>
>>>    --     El software de antivirus Avast ha analizado este correo 
>>> electrónico en busca de virus.
>>>    https://www.avast.com/antivirus <https://www.avast.com/antivirus>
>>>
>>>
>>> <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=emailclient>
>>>        Libre de virus. www.avast.com
>>> <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=emailclient>
>>>
>>>
>>> <#m_817471404283560405_DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2>
>>>    _______________________________________________
>>>    Quantum ESPRESSO is supported by MaX (www.max-centre.eu
>>>    <http://www.max-centre.eu>)
>>>    users mailing list users at lists.quantum-espresso.org
>>>    <mailto:users at lists.quantum-espresso.org>
>>>    https://lists.quantum-espresso.org/mailman/listinfo/users
>>> <https://lists.quantum-espresso.org/mailman/listinfo/users>
>>>
>>>
>>>
>>> -- 
>>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>>> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
>>> Phone +39-0432-558216, fax +39-0432-558222
>>>
>>>
>>> _______________________________________________
>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>>> users mailing list users at lists.quantum-espresso.org
>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>> -- 
>> José C. Conesa
>> Research Professor
>> Instituto de Catálisis y Petroleoquímica, CSIC
>> Marie Curie, 2; Campus de Cantoblanco
>> 28028 Madrid (Spain)
>> Phone +34 915854766
>
>
>
> GIUSEPPE MATTIOLI
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> Via Salaria Km 29,300 - C.P. 10
> I-00015 - Monterotondo Scalo (RM)
> Mob (*preferred*) +39 373 7305625
> Tel + 39 06 90672342 - Fax +39 06 90672316
> E-mail: <giuseppe.mattioli at ism.cnr.it>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

-- 
José C. Conesa
Research Professor
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie, 2; Campus de Cantoblanco
28028 Madrid (Spain)
Phone +34 915854766


-- 
El software de antivirus Avast ha analizado este correo electrónico en busca de virus.
https://www.avast.com/antivirus