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BerkeleyGW Help

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Erik fp, Mauro Del Ben3

12/23/25

sigma.x complains WFN_inner does not exist

Hi Mauro, Thank you for your reply. I ended up doing exactly what you said and it worked, although I

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sigma.x complains WFN_inner does not exist

Hi Mauro, Thank you for your reply. I ended up doing exactly what you said and it worked, although I

12/23/25

James Wu, Chih En Hsu3

12/19/25

absorption.x kernel_scaling not implemented

Hi Andy, Thank you for the clarification, I got things to work now! --James On Thu, Dec 18, 2025 at

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absorption.x kernel_scaling not implemented

Hi Andy, Thank you for the clarification, I got things to work now! --James On Thu, Dec 18, 2025 at

12/19/25

Jessica Martinez

12/17/25

2024 Garmin Fenix 6X Pro Premium Multisport GPS Watch

2024 Garmin Fenix 6X Pro Premium Multisport GPS Watch Selling my Fenix 6X Pro watch in very good

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2024 Garmin Fenix 6X Pro Premium Multisport GPS Watch

2024 Garmin Fenix 6X Pro Premium Multisport GPS Watch Selling my Fenix 6X Pro watch in very good

12/17/25

Dina Abdelkhalek

12/12/25

Issue with WFNq Matching in Epsilon Step of BerkeleyGW (MoS₂ 2D)

Dear Users and Developers, I am currently performing GW calculations for 2D MoS₂ using BerkeleyGW. I

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Issue with WFNq Matching in Epsilon Step of BerkeleyGW (MoS₂ 2D)

Dear Users and Developers, I am currently performing GW calculations for 2D MoS₂ using BerkeleyGW. I

12/12/25

Rafael Rodrigues Del Grande, Brad Barker2

12/11/25

BGW compilation on SDSC

Hi all, I am bumping this thread, before I make a similar attempt, myself. (Hi Rafael!) Best,

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BGW compilation on SDSC

Hi all, I am bumping this thread, before I make a similar attempt, myself. (Hi Rafael!) Best,

12/11/25

Cornelius Glanzer

12/9/25

2024 Garmin Fenix 7X Pro Sapphire Solar 51mm Smart Watch

2024 Garmin Fenix 7X Pro Sapphire Solar 51mm Smart Watch Like New! Garmin Fenix 7X Pro Solar 51mm

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2024 Garmin Fenix 7X Pro Sapphire Solar 51mm Smart Watch

2024 Garmin Fenix 7X Pro Sapphire Solar 51mm Smart Watch Like New! Garmin Fenix 7X Pro Solar 51mm

12/9/25

Byeongchan Lee, David Strubbe3

12/8/25

Polarization dependence of absorption using a q-shift

Small correction: I mean it is the difference between WFN and WFNq_fi, not WFNq. David David A.

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Polarization dependence of absorption using a q-shift

Small correction: I mean it is the difference between WFN and WFNq_fi, not WFNq. David David A.

12/8/25

박기명(일반대학원 물리학과), … mike marchywka4

12/4/25

Very high memory usage in Epsilon calculations

I'm not sure about your situation but I had a case where running with or without the mpirun made

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Very high memory usage in Epsilon calculations

I'm not sure about your situation but I had a case where running with or without the mpirun made

12/4/25

Kostas Fykouras

12/2/25

Questions about nonlinearoptics module

Dear experts, I have some questions regarding the nonlinearoptics module, specifically about the

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Questions about nonlinearoptics module

Dear experts, I have some questions regarding the nonlinearoptics module, specifically about the

12/2/25

Kostas Fykouras, … Renhui Liu6

12/1/25

Inquiry about use_velocity and use_momentum in absorption calculation

Dear all, Thank you for your insightful discussion and clarification regarding use_velocity and

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Inquiry about use_velocity and use_momentum in absorption calculation

Dear all, Thank you for your insightful discussion and clarification regarding use_velocity and

12/1/25

11/26/25

Energy band of CrI3 corrected by GW is not consistent with the paper

Dear all I'm following the BGW calculation of the paper "Physical origin of giant excitonic

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Energy band of CrI3 corrected by GW is not consistent with the paper

Dear all I'm following the BGW calculation of the paper "Physical origin of giant excitonic

11/26/25

11/14/25

free continuum states- are these ever included?

Looking at some earlier work on hydrogen the authors suggest the free unbound continuum states are

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free continuum states- are these ever included?

Looking at some earlier work on hydrogen the authors suggest the free unbound continuum states are

11/14/25

Agathyan Barathi

11/7/25

Shape mismatch error in sigma step

Dear all, I am learning to calculate exciton polarons in LiF via the example tutorial files given in

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Shape mismatch error in sigma step

Dear all, I am learning to calculate exciton polarons in LiF via the example tutorial files given in

11/7/25

10/30/25

"Error in routine davcio (13): error writing file ./CrI3.hub " when running pw2bgw

Dear all: I'm using QE-7.5 +BerkeleyGW4.0 to calculate the excitons in Monolayer CrI3, following

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"Error in routine davcio (13): error writing file ./CrI3.hub " when running pw2bgw

Dear all: I'm using QE-7.5 +BerkeleyGW4.0 to calculate the excitons in Monolayer CrI3, following

10/30/25

박기명(일반대학원 물리학과), Zhenglu Li2

10/27/25

Question about q-grid shift in wfnq calculations

Dear GiMyung, Your results indicate that the dielectric function is anisotropic in your material

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Question about q-grid shift in wfnq calculations

Dear GiMyung, Your results indicate that the dielectric function is anisotropic in your material

10/27/25

10/21/25

Dear all, I have a question about the magnetic calculation

Dear all, I am the new user of BerkeleyGW(BGW). My question is whether the BGW Package can calculate

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Dear all, I have a question about the magnetic calculation

Dear all, I am the new user of BerkeleyGW(BGW). My question is whether the BGW Package can calculate

10/21/25

elham....@gmail.com, … mike marchywka13

10/21/25

ERROR: Incorrect normalization

I'm new to this and running into normalization issue with a simple water molecule. I thought it

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ERROR: Incorrect normalization

I'm new to this and running into normalization issue with a simple water molecule. I thought it

10/21/25

10/20/25

Merging QE 7.3.1 vs Parabands version of pw2bgw to get vqkb_flag etc

IS there any point to this or is it a waste of time? I'm trying to run parabands with pseudobands

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Merging QE 7.3.1 vs Parabands version of pw2bgw to get vqkb_flag etc

IS there any point to this or is it a waste of time? I'm trying to run parabands with pseudobands

10/20/25

Agathyan Barathi

10/18/25

Doubt in Required no of bands

Dear all, I have a doubt in using the total no of bands needed to GW Band Structure. How many bands

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Doubt in Required no of bands

Dear all, I have a doubt in using the total no of bands needed to GW Band Structure. How many bands

10/18/25

10/16/25

bibtex for project citation and the fully relativistic BSE

Does this project or for that matter Espresso have the requested citations in bibtex format anywhere?

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bibtex for project citation and the fully relativistic BSE

Does this project or for that matter Espresso have the requested citations in bibtex format anywhere?

10/16/25

10/16/25

absorption.cplx.x created files with special chars in names when using extended_kernel etc

I realized jdftx was going to take some effort and I wanted some initial results so I took the CO

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absorption.cplx.x created files with special chars in names when using extended_kernel etc

I realized jdftx was going to take some effort and I wanted some initial results so I took the CO

10/16/25

10/13/25

what's involved in getting parabands to run with jdftx for molecules?

My overall interest was looking at response of molecules maybe with 50 atoms including a few metals

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what's involved in getting parabands to run with jdftx for molecules?

My overall interest was looking at response of molecules maybe with 50 atoms including a few metals

10/13/25

Uday Pratap SIngh Kushwah

10/10/25

Hartree-Fock & Hybrid calculation of K2SiF6

Dear All, I completed the hybrid functional calculation for K2SiF6, the quasi particle energies and

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Hartree-Fock & Hybrid calculation of K2SiF6

Dear All, I completed the hybrid functional calculation for K2SiF6, the quasi particle energies and

10/10/25

mike marchywka2

10/9/25

epsilon.cplx.x complains jdftx wfn not normalized, off by about .02

wrong pseudopotentials seems to run ok now... On Thursday, October 9, 2025 at 1:40:53 PM UTC-4 mike

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epsilon.cplx.x complains jdftx wfn not normalized, off by about .02

wrong pseudopotentials seems to run ok now... On Thursday, October 9, 2025 at 1:40:53 PM UTC-4 mike

10/9/25

mike marchywka, Mauro Del Ben3

10/8/25

teststuie passesd 31/31 but lots of warnings and arch.mk is a mess lol.

Thanks. I was going to try the water example first since I don't know what 200 bands would do on

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teststuie passesd 31/31 but lots of warnings and arch.mk is a mess lol.

Thanks. I was going to try the water example first since I don't know what 200 bands would do on

10/8/25

Austyn Masuno, Zhenglu Li5

10/8/25

Merge Parabands WFNs

Hi Zhenglu, I see, that worked -- thank you! Best, Austyn On Wednesday, October 8, 2025 at 1:02:02 AM

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Merge Parabands WFNs

Hi Zhenglu, I see, that worked -- thank you! Best, Austyn On Wednesday, October 8, 2025 at 1:02:02 AM

10/8/25

mike marchywka, Mauro Del Ben4

10/8/25

Trying to build on Ubuntu, aborts after one compile lol

It looks like freestanding failed to build the complex version but nostdinc worked. Build all

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Trying to build on Ubuntu, aborts after one compile lol

It looks like freestanding failed to build the complex version but nostdinc worked. Build all

10/8/25

Kondaiah Samudrala, Mauro Del Ben3

10/3/25

Abropt termination of BerkelyGW after few steps

Dear Prof, I have cross checked the MPI compilers with HPC people and no issue with MPI Regards Dr. S

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Abropt termination of BerkelyGW after few steps

Dear Prof, I have cross checked the MPI compilers with HPC people and no issue with MPI Regards Dr. S

10/3/25

9/30/25

Ferromagnetic metals

Dear BGW developers, I am attempting to study ferromagnetic iron, but I am encountering a couple of

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Ferromagnetic metals

Dear BGW developers, I am attempting to study ferromagnetic iron, but I am encountering a couple of

9/30/25

Byeongchan Lee2

9/26/25

Controlling omega resolution (frequency step size) in absorption spectra

Dear all, I missed the `delta_frequency` flag. You can set the omega (frequency) grid spacing

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Controlling omega resolution (frequency step size) in absorption spectra

Dear all, I missed the `delta_frequency` flag. You can set the omega (frequency) grid spacing

9/26/25

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