How to Convert Wavefunction files to Charge-density.hdf5 readable by Quantum Espresso pp.x

[Amos Afugu]

Dear all, 

I followed the tutorials on how to use scGWtool.py which is found in the sigma package of Berkeley GW to do a self consistent GW calculation which update the Kohn Sham (PBE) wavefunction into quasiparticle wavefunction(WFN). I wrote a python code that convert the quasi particle wavefunction (WFN) into a form readable by quantum espresso(wfc.hdf5)  for post processing. However I found out that pp.x from quantum espresso does not directly read the wfc.hdf5 files but requires a charge-density.hdf5 from an self consistent calculation using pw.x. 

Is there a way I can convert the wfc.hdf5 files directly into charge-density.hdf5 file without performing any self consistent calculation in quantum espresso.

Regards,

Amos.

[Zhenglu Li]

Dear Amos,

Thank you for your information.  In that case, you may need to construct by hand the new charge density by summing over u^*_{nk}(r) u_{nk}(r) for all occupied states, as well as write accordingly into the QE format.

Or, if you know that the pp.x process does not actually involve any charge density properties, for example, you are just plotting the projected wavefunctions (only depends on wavefunctions), then reading charge-density is simply just a procedural requirement with no actual consequences.  In this case, you can just pass in the old charge density.

Best,
Zhenglu

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From: Amos Afugu <amosa...@gmail.com>
Sent: Tuesday, August 13, 2024 9:50 AM
To: BerkeleyGW Help <he...@berkeleygw.org>
Subject: How to Convert Wavefunction files to Charge-density.hdf5 readable by Quantum Espresso pp.x

 

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