Yambo Community Forum

Dear Developers,
I tried to use Ry units for maxGvectors
using yambo(3.4.1 rev61) -i, but it has error that
I should use just RL units
so I choose the e.g. 100RL and after yambo -g n -p p, I change it to e.g. 14Ry(both for FFT and EXX) and use e.g 7Ry for NGs
but when I use yambo -g n -p p, at the final output (o.qp) it prints 2Ry for all the
FFT, Exx, NGs!!!
would you please tell me,
what should I do to use Ry units in a correct way?
Thanks
S. Ataei, Condensed matter physics, university of Tehran, Iran

Dear S, Atei,
I'm not sure I well understood your problem. Anyway once you have changed MaxGvecs (please pay attention to the name of the variable) in the setup you cannot use bigger values in any other runlevel. If you want to raise it you need to run the setup again after having deleted (or renamed) the setup databases.

Best,
Daniele

Dear Daniele,

Thanks for your quick reply,
But is that correct that I can not change RL to Ry in yambo -i?
can I use smaller values of MaxGvecs(in yambo -i) in other runlevels(e.g. yambo -g n -p p)?
Best regards
S. Ataei

Dear S.Atei,
MaxGvecs tells yambo how may Gvector to store in the setup database. Next it is not used at all, just fix a limit for the other variables concerning G vectors so does not make sense to change it in other runlevels. There you can change the number of Gvector in the quantities that matter for your calculations (exchange component, block in the screening etc.), provide that they are not bigger that MaxGvec. If you do not have a particular reason, it is a good idea to not change that variable and let the code process all the gvectors in the setup, which is the default.
Best,
Daniele

Dear Daniele,
Thanks again.
S. Ataei