Search found 4 matches

by mmazdz
Thu Jun 10, 2021 12:47 pm
Forum: Response calculations
Topic: PAW+DFPT+GGA has unreasonable energy values
Replies: 1
Views: 61

Re: PAW+DFPT+GGA has unreasonable energy values

1. Currently a ABINIT is only available PAW+DFPT+LDA
2. If you want a DFPT+GGA you need NC pseudopotential
3. For 2D structures there is a problem even with PAW+DFPT+LDA, NC pseudopotentials work correctly
by mmazdz
Thu Dec 10, 2020 4:58 pm
Forum: Response calculations
Topic: Computing the relaxed ion elastic tensor
Replies: 8
Views: 1525

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: 1525

Re: Computing the relaxed ion elastic tensor

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