Search found 3 matches

by mmazdz
Thu Dec 10, 2020 4:58 pm
Forum: Response calculations
Topic: Computing the relaxed ion elastic tensor
Replies: 8
Views: 1372

Re: Computing the relaxed ion elastic tensor

Dear Salah, I have noticed further problems with your results: - Elastic Tensor must be symmetric or close to symmetry, yours is not - If the crystal is mechanically stable, its Elastic Tensor is positive-definite (in Mandel notation all Kelvin moduli must be positive), yours is not: Kelvin moduli =...
by mmazdz
Mon Dec 07, 2020 9:35 pm
Forum: Response calculations
Topic: Computing the relaxed ion elastic tensor
Replies: 8
Views: 1372

Re: Computing the relaxed ion elastic tensor

You need in ABINIT input also: rfphon 1 #do atomic displacement perturbation
Best wishes,
Marcin