ABINIT Discussion Forums

Dear developers,

Is the combination of PAW and wavelet basis now available in 8.6.3?

I tried to perform such a calculation, and I got these:

chkint_prt: ERROR -
Context: the value of the variable usewvl is 1.
The value of the input variable useylm is 1, while it must be
equal to 0
Action: you should change the input variables useylm or usewvl.


then I change useylm to 0, I got these:


Pseudopotential file is PAW format (pspcod=7 or 17) while
input variable "useylm" has the incompatible value 0

it appears that the PAW+wavelet is not practically accessible...but I do not know whether this is the correct understanding.

Thank you for your help.

A wavelet basis (instead of a plane wave basis) can be used in ABINIT. With a wavelet basis, one can perform basic static DFT calculations with selected norm-conserving pseudopotentials (HGH or GTH pseudopotentials [Genovese2008]), but also with PAW atomic data [Rangel2016]). Available also : the finite size corrections to the total energy, restart on wavefunctions following the ETSF norm and geometry relaxation using BFGS. Molecular dynamic is also available for test purposes.