Yambo Community Forum

Dear developers,
I noticed that in ypp there is a function of merging QP databases. Does it could be used to merge several QP energies for different calculations with respect to the same system? For example, I choose the QP range 1-102 for k-points for the first time calculation,

%QPkrange # [GW] QP generalized Kpoint/Band indices
1|102| 3|8|

And for the second calculation, I switch to
%QPkrange # [GW] QP generalized Kpoint/Band indices
103|204| 3|8|
and leave other parameters the same as the first calculation. Then, how could I merge the two QP energies using ypp?

Best regards,
Thanks!
S. D. Wang

Dear Shudong,
in principle yes, but I'm afraid that this tools it is actually broken.
We have fixed it in a developer version and we need to include in the gpl code soon, we hope to do it very soon.
In any case if you want to have a try it works in this way:

ypp -k g
generate an empy database editing the yoo.in file as:
%QPkrange # [QPDB] QP correctionQPDB energy correction( kp1| kp2| bnd1| bnd2| E-Eo[eV]| Img(E)[eV]| Re[Z] |)
kp1| kp2| bnd1| bnd2| 0.0| 0.0| 0.0|
%
run
>ypp -J database_to_merge
next
>ypp -q m
%Actions_and_names # [QPDB] QP databases and Actions (format is "what"|"DB"|)
"E" | "./database_to_merge/ndb.QP" |
"E" | "./path_to_DB1/ndb.QP" |
"E" | "./path_to_DB2/ndb.QP" |
...
%

Best,

Daniele

Dear Daniele,
Thank you for your kindly reply. I will try it soon...

Best wishes,

Shudong Wang

OK, have a try but be careful, I really suspect that actually the tool is broken.

Daniele