[QE-users] Fwd: error with qe 6.5

[Giuseppe Mattioli]

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