Huge kpoints for GW

[sdwang]

Dear all,
I am running the chi for a large number of k points (the symmetry is removed due to the external field), bur it is impossible for my current resources. Is there any other choice for splitting the chi calculation for huge k points? (I know the ypp can merge the QP energy for independent calculations).

Best

Shudong

[Daniele Varsano]

Dear Shudong,
the response function is calculated for each q point and ndb.pp_fragments_#q databases are written on disks. If the calculations is not finished you can run the calculation with the same input and the calculation will restart from the last calculated q point.

Best,
Daniele

[sdwang]

Dear Daniele,
I know the response process could restart from the abrupt point. My problem is the huge q points need much more memory even other parameters same as the less q points setting. Is any other choice like wannier interpolation to solve the huge q points calculation for response function?

Thanks!

Best

Shudong

[Daniele Varsano]

Dear Shudong,

as you need the screening matrix for each q point to perform a GW (or BSE) calculation there is not interpolation technique implemented.
As maybe you know you can distribute CPU over "c" and "v" bands in X_ROLES to distribute memory.

Best,
Daniele