[QE-users] [D3q-discuss] Error executing d3_q2r.x

[Paolo Giannozzi]

Unrelated: you should not run so many OpenMP threads (48), it is very 
inefficient.

Paolo

On 6/9/23 13:49, Elio Physics wrote:
> Dear prof. Paulatto,
> 
> Thanks for your quick response. This is weird. I am using the correct  
> d3_q2r.x executable. I have taken a screen shot of the error (I have 
> attached it to this e-mail).
> I am also getting a weird result when I call the d3_asr.x executable.  I 
> am getting a lot of "NaN" with no values in the output file (also 
> attached a screenshot of the output file).
> 
> 
> Thank you for your help
> 
> Regards
> ------------------------------------------------------------------------
> *From:* Lorenzo Paulatto <lorenzo.paulatto at cnrs.fr>
> *Sent:* Friday, June 9, 2023 5:09 AM
> *To:* d3q-discuss at lists.sourceforge.net <d3q-discuss at lists.sourceforge.net>
> *Subject:* Re: [D3q-discuss] Error executing d3_q2r.x
> 
> Hello Elio,
> 
> I copy-pasted your input and it works for me.
> 
> The error must be elsewhere (are you sure you're not calli d3_r2q.x 
> instead?)
> 
> kind regards
> 
> 
> 
> On 6/9/23 03:59, Elio Physics wrote:
>> Dear  all,
>>
>> I am trying to test the d3q code by reproducing the results for 
>> Silicon. Everything went fine except when I execute the d3_q2r.x flag 
>> which applies to the 2^nd order dynamical matrices.  The dynamical 
>> matrices for the 8 points in the q grid were produced as "matdyn0", 
>> "matdyn1", "matdyn2",....,"matdyn8". My d3_q2r.x input is:
>>
>> &input
>> fildyn  =  'matdyn'
>> flfrc   =  'mat2R'
>>  /
>>
>> However the code crashes with the error:
>>
>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>      Error in routine q2r (1):
>>      error reading input namelist
>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>
>> I cannot figure out what is wrong with the input. I tried to rename 
>> the files as "dyn0", "dyn1",.... and set fildyn='dyn', but I still get 
>> the same error. Can anyone spot what the error could be?
>>
>> Thanks in advance..
>>
>> Elie Albert Moujaes
>> Adjunct professor level 4
>> Federal University of Rondonia
>> Brazil
>>
>>
>> _______________________________________________
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> IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
> phone: +33 (0)1 442 79822 / skype: paulatz
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216