Running SCF-GW Eigenvalues only

[mhamad]

Dear Yambo community,

I hope you're doing well,

When running the SCF-GW eigenvalue calculation, it is not clear whether I should pass the previous database as a read-only dir or not. To clarify, let us say I started with G0W0. I have the ndb database files at G0W0/.

In the same time, I have a g1w1.in file, in which, I have added GfnQPdb= "E < ./G0W0/ndb.QP” . My question is whether I should run g1w1.in as:

yambo -F g1w1.in -J G1W1

or

yambo -F g1w1.in -J "G1W1,G0W0"

I suspect it should be the former one (without G0W0), as to force yambo to redo all the calculation from scratch only now that it is using ./G0W0/ndb.QP as specified in g1w1.in. However, I am not 100% sure, and your help is certainly much appreciated.
Kind regards.

[Daniele Varsano]

Dear Mhamad,

yes the former one, as if you include -J G0W0 a previous ndb.QP is spotted. The GfnQPdb it is not checked and Yambo just read the previous database without doing the next step.

Best,
Daniele