Bloch-space energy sum (NaN,NaN)

[A-Vohra]

Dear Prof. Schmidt,

I have started using your quite lately. It runs fine on most of the systems but fails on molecules like CO or H2O. I don't get any errors until generating wavefunction.dat file. Everything finishes cleanly. Afterwards, when I use the projection code, I get the following error at the end.

Testing of projected density and Fock matrices
Bloch-space energy sum (NaN,NaN)
Bloch-space valence electrons (NaN,NaN)

could you please suggest, what could be the possible reason for the error? I have attached full output of the projection program in output.

I am waiting for your kind feedback.

Best regards,
Anurag Vohra

projection.txt

[Xiaobin-Geng]

Hi,

I also met this problem, do you have any solution to answer this question?