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.
elastic constant for metal [SOLVED]
Moderators: mverstra, joaocarloscabreu
elastic constant for metal [SOLVED]
- Attachments
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fetih11.in- (1.63 KiB) Downloaded 362 times
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- fetih11.out
- (693.43 KiB) Downloaded 313 times
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- fetihelast.out
- (9.37 KiB) Downloaded 359 times
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ilukacevic
- Posts: 271
- Joined: Sat Jan 16, 2010 12:05 pm
- Location: Dept. of Physics, University J. J. Strossmayer, Osijek, Croatia
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Re: elastic constant for metal
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
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
Re: elastic constant for metal
Hi Igor,
thank you for response : it works!! thank you very much
thank you for response : it works!! thank you very much