ABINIT Discussion Forums

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...

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

Have you used afterwards? https://docs.abinit.org/guide/mrgddb/ and https://docs.abinit.org/guide/anaddb/ ?

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 =...

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