Spinors

[Ahmad Nabi]

Dear Developers, 

I am having some difficulty with generating the VXC file from a non-collinear QE wavefunction ( nspin = 4 ). The pw2bgw.x generated WFN and RHO but not VXC. The error I get is that if npsin = 4, VXC file cannot be generated. But I know we need it for calculating QP energies. Is there a work around for this? I am using the 7.3 version of espresso and 4.0 for BerkeleyGW on NERSC as compiled by the cluster. 

Regards. 

Ahmad Nabi 

[Zhenglu Li]

Dear Ahmad,

You can let pw2bgw to write vxc.dat under spinor case, which can be used for Sigma.

Best,

Zhenglu

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From: 'Ahmad Nabi' via BerkeleyGW Help <he...@berkeleygw.org>
Sent: Friday, May 2, 2025 8:52 AM
To: BerkeleyGW Help <he...@berkeleygw.org>
Subject: Spinors

 

Dear Developers,  I am having some difficulty with generating the VXC file from a non-collinear QE wavefunction ( nspin = 4 ). The pw2bgw. x generated WFN and RHO but not VXC. The error I get is that if npsin = 4, VXC file cannot be generated. 

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