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 <[email protected]>
*Sent:* Friday, June 9, 2023 5:09 AM
*To:* [email protected] <[email protected]>
*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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