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 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 _______________________________________________ D3q-discuss mailing list [email protected]<mailto:[email protected]> https://lists.sourceforge.net/lists/listinfo/d3q-discuss -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
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