BigDFT- Error and Questions on capability

[Mamikon Gulian]

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

[dcaliste]

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).

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.