ABINIT Discussion Forums

Dear all,

When I do the GW calculation, there is always a warning in the output file.

rdqps: reading QP wavefunctions of the previous step
looking for file tgw2i_QPS
file not found, 1st iteration initialized with KS eigenelements

As I know, In dataset 2 the calculation of the screening needs _KSS file and In dataset 3 the calculation of the Self-Energy matrix elements needs _KSS and _SCR file.

Why does it give this warning? Do I miss anything important?

Please give me some suggestions. Thank you in advance.

Hello,

For a "one-shot" GW calculation or G0W0, you need the only the KSS file (Kohn Sham eigenvalues and wavefunctions) but for self-consistent GW, you iteratively update your eigenvalues. These eigenvalues are stored in a QPS file. I guess you are using gwcalctyp > 10 and the first time you are trying to read the QPS file, it is not found.

David

Thank you very much! David.