Hi Igor,
thank you for response : it works!! thank you very much
Search found 5 matches
- Mon Mar 17, 2014 8:56 am
- Forum: Response calculations
- Topic: elastic constant for metal [SOLVED]
- Replies: 2
- Views: 4065
- Sun Mar 09, 2014 11:46 am
- Forum: Response calculations
- Topic: elastic constant for metal [SOLVED]
- Replies: 2
- Views: 4065
elastic constant for metal [SOLVED]
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...
- Tue Jan 24, 2012 2:35 pm
- Forum: Response calculations
- Topic: [SOLVED] Elastic constants of MgSiO3 with Pbcn space group
- Replies: 6
- Views: 5954
Re: Elastic constants of MgSiO3 with Pbcn space group
hi,
my problem is solved. in fact, I just put rfstr3 = 3 (in the libh4.in)
thanks
my problem is solved. in fact, I just put rfstr3 = 3 (in the libh4.in)
thanks
- Sun Jan 22, 2012 10:16 am
- Forum: Response calculations
- Topic: [SOLVED] Elastic constants of MgSiO3 with Pbcn space group
- Replies: 6
- Views: 5954
Re: Elastic constants of MgSiO3 with Pbcn space group
i forget to say THANK YOU
- Sun Jan 22, 2012 10:15 am
- Forum: Response calculations
- Topic: [SOLVED] Elastic constants of MgSiO3 with Pbcn space group
- Replies: 6
- Views: 5954
Re: Elastic constants of MgSiO3 with Pbcn space group
dear Dr Mathieu,
i have the same problem but with LiBH4 (pnma) and i don't know if the problem of Andrey Chibisov is solved. also I don't know exactly what you mean with "you are missing strain perturbations" ?
here you can found my input and output files.
i have the same problem but with LiBH4 (pnma) and i don't know if the problem of Andrey Chibisov is solved. also I don't know exactly what you mean with "you are missing strain perturbations" ?
here you can found my input and output files.