bands calculations and pw2bgw.x files : rho, vxc, wfn

[박기명(일반대학원 물리학과)]

Hi

In the band calculation, I calculated each k-point to get the WFN (by using pw2bgw.x). After that, I used wfnmerge.x to generate the WFN file considering all the k-points. In this case, the vxc file is the value for each k-point, so I can directly merge the files to generate it. But one question I have is, for the RHO file, is it the same file regardless of the calculated k-points?

Best,

GiMyung Park

[Zhenglu Li]

Dear GiMyung,

You can recalculate RHO with full k-grid, or just directly run pw2bgw in your SCF folder.  This calculation should be cheap because the calculation of charge density does not need many empty states.

Best,

Zhenglu

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From: 박기명(일반대학원 물리학과) <dus...@yonsei.ac.kr>
Sent: Monday, June 30, 2025 1:47 AM
To: BerkeleyGW Help <he...@berkeleygw.org>
Subject: bands calculations and pw2bgw.x files : rho, vxc, wfn

 

Hi In the band calculation, I calculated each k-point to get the WFN (by using pw2bgw. x). After that, I used wfnmerge. x to generate the WFN file considering all the k-points. In this case, the vxc file is the value for each k-point, so I can

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