DFT+U with QE & BGW

[Ahmad Nabi]

I had a question regarding doing a DFT+U GW/BSE calculation.  My main problem at the moment is with the pw2bgw.x routine. In the manual, it states that for : 
"! Name of output text file for matrix elements of Hubbard potential.
  ! Not used if vhub_flag = .false.   vhub_file = 'vhub.dat'
"
I have vhub_flag = .true. and vhub_file = 'vhub.dat'. However, when I ran the pw2bgw.x code, I don't get the file 'vhub.dat.'
Is there supposed to be such a file, and if so, what might be the reason for it not being generated?  

Any advice would be greatly appreciated,. 

Regards, 

Ahmad Nabi. 

[Zhenglu Li]

Dear Ahmad,

Maybe you could check if you are using the latest version of Quantum Espresso.  Or, you can take the pw2bgw.f90 file distributed within BerkeleyGW to the corresponding QE folder and recompile pw2bgw.  It should automatically generate vhub.dat.

Best,

Zhenglu

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From: 'Ahmad Nabi' via BerkeleyGW Help <he...@berkeleygw.org>
Sent: Thursday, December 19, 2024 8:08 AM
To: BerkeleyGW Help <he...@berkeleygw.org>
Subject: DFT+U with QE & BGW

 

I had a question regarding doing a DFT+U GW/BSE calculation.  My main problem at the moment is with the pw2bgw. x routine. In the manual, it states that for :  "! Name of output text file for matrix elements of Hubbard potential.   ! Not used

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