ABINIT Discussion Forums

dear users,
I try to calculate the elastic consatnt for FeTiH (metal), (fetih.in , fetih.out and fetih .log are atteched) but I don't have a good results. looking to my calculation i hav'not a Convergence in my calculation even when I use a very big nstep (5000!) and also a big ecut (a good ecut and ngkpt are 22 ha and 12 12 12) . also I try to use the same input file from the abinit tutorials ( Al : telast_6.in) was also a disaster (no convergence no results) . what do you think ? thank you in advence.
PS: I try also both experimental and optimized position.

Hi!

I see that you use iscf 5 and 3 in DS 1 and 2. Why don't you try with iscf 7 for the first hand? Then we'll see what's happening.

Igor

Hi Igor,
thank you for response : it works!! thank you very much