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## Search found 5 matches

Mon Jun 21, 2021 12:32 pm
Forum: Response calculations
Topic: PAW+DFPT+GGA has unreasonable energy values
Replies: 3
Views: 418

### Re: PAW+DFPT+GGA has unreasonable energy values

What I would do 1. Start with LDA+PAW 2. Check other PAW pseudopotential https://www.physics.rutgers.edu/gbrv/ 3. I would reduce ecut to 500 eV (for PAW 800 eV somewhat redundant) 4. Try occopt = 3 tsmear =0.01 5. "ngkpt 12 12 1" Is that so much needed? I always use kptrlen~35 https://docs.abinit.or...
Thu Jun 10, 2021 12:47 pm
Forum: Response calculations
Topic: PAW+DFPT+GGA has unreasonable energy values
Replies: 3
Views: 418

### 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
Thu Mar 04, 2021 6:52 pm
Forum: Response calculations
Topic: Elastic constants of Cr
Replies: 1
Views: 596

### Re: Elastic constants of Cr

Thu Dec 10, 2020 4:58 pm
Forum: Response calculations
Topic: Computing the relaxed ion elastic tensor
Replies: 8
Views: 1808

### 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 =...
Mon Dec 07, 2020 9:35 pm
Forum: Response calculations
Topic: Computing the relaxed ion elastic tensor
Replies: 8
Views: 1808

### Re: Computing the relaxed ion elastic tensor

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