genwf_mpi: No match for rkq point: 0.100 1.000 0.000 in file WFN during epsilon.cplx.x calculation

[Jessie Manopo]

I did an epsilon.cplx.x calculation on Graphene unit cell. For the mean field calculation, I used Quantum ESPRESSO. It turns out that it raised the following error:

genwf_mpi: No match for rkq point:   0.100   1.000   0.000 in file WFN

In solving this problem, I search from online solutions, so far, I have tried the following solutions:

1. Make sure to copy the .xml and .dat file from scf calculation to *.save folder in bands calculation (even though the standard workflow in the BerkeleyGW examples shows that we have to link the .xml and the .dat file)

2. Make sure that the q-points used in epsilon.inp file is the same to the k-points listed in the WFN file (check it using wfn_vxc_rho_info.x

3. Change the k-grid (using k-shift and not)

Here I also attach the k-grid, scf, bands, and pw2bgw for calculating the WFN, and epsilon input file. I also attach checkbz.log, and epsilon.out file. I am looking forward to your solutions.

Regards

Jessie Manopo

Department of Physics

Faculty of Mathematics and Natural Sciences

Institut Teknologi Bandung

[Zhenglu Li]

Hi Jessie,

You will need a wavefunction on the shifted k-grid for epsilon_q0 calculations.  You may refer to the BerkeleyGW examples on how to generate these wavefunctions: https://github.com/BerkeleyGW/BerkeleyGW-examples/tree/master/DFT

Best,

Zhenglu

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From: Jessie Manopo <jessie...@gmail.com>
Sent: Thursday, June 22, 2023 7:00 PM
To: BerkeleyGW Help <he...@berkeleygw.org>
Subject: genwf_mpi: No match for rkq point: 0.100 1.000 0.000 in file WFN during epsilon.cplx.x calculation

 

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