ABINIT Discussion Forums

I hope this is the correct sub-forum to post this.

I have been trying to replicate some of the results from some of the tutorials with Aluminum substituted by Copper. Currently I am stuck on the equivalent of the 4th tutorial.

I downloaded the 29-Cu.LDA.fhi and 29cu.pspnc pseudopotentials listed on PSEUDOPOTENTIALS link in the ABINIT site, and I modified the input file from the 4th tutorial appropriately.

However, for both of these I am getting some crashes in the calculation that seem to depend on the value of ECUT used --- in a rather unpredictable way, since some values converge while others do not. I am including a FILES file, an input file, and the log and most recent output file. The result is for the 29cu.pspnc pseudopotential file, but I must stress that I am also getting crashes using the 29-Cu.LDA.fhi pseudopotential.

(Do note that the attachment with the aforementioned files is a ZIP file, but I could not get it to attach until I changed the extension to .in --- please remove the extension so it is simply a .zip if that is a problem...)

I would really appreciate any help. Thank you.

Hi!

Well, the log file tells you what happened and what to do:

Action : if the cell size and shape are fixed (optcell==0),
exchange two of the input rprim vectors;
if you are optimizing the cell size and shape (optcell/=0),
maybe the move was too large, and you might try to decrease strprecon.


So, try to decrease strprecon first.

Igor

Thank you, I will see and try about your suggestion --- and sorry, the end of semester has come up, so I have a lot of work to do, and I hadn't had a chance to look for any replies.