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

[Elio Physics]

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 2nd 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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--
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
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