ABINIT Discussion Forums

Hello,

I am exploring BigDFT capabilities within ABINIT. I get the error: STOP ml1 < nl1 - Is this in the psp file? How should I fix it? [ EDITED: It was in the psp file. I found in the BigDFT manual that " BigDFT supports the GTH and HGH pseudopotentials... " ].

Also, I have these questions:
1. Can I perform a KSS calculation using BigDFT?
2. If not, is it feasible (and possible...) to calculate the DEN file with BigDFT and then the KSS file using planewaves?

Thank you,
Mamikon

Mamikon Gulian wrote:1. Can I perform a KSS calculation using BigDFT?

A quick answer is no. In fact, wavelets, inside ABINIT, calculate a Kohn-Sham structure but the output in a KSS file has not been implemented (mainly because the wavefunctions are expressed on a Daubechie wavelet basis set instead of a plane wave basis set).

Mamikon Gulian wrote:2. If not, is it feasible (and possible...) to calculate the DEN file with BigDFT and then the KSS file using planewaves?

Wavelet calculations should write a proper _DEN file that can be read after by cut3d or as an input for something else. If not it's a bug and contact me with example input files to reproduced. To be honest, this function has been very few tested so there may be some bugs indeed.