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BerkeleyGW Help

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Dina Abdelkhalek

Dec 12

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

Dec 12

Rafael Rodrigues Del Grande, Brad Barker2

Dec 11

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,

Dec 11

Cornelius Glanzer

Dec 9

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

Dec 9

Byeongchan Lee, David Strubbe3

Dec 8

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.

Dec 8

박기명(일반대학원 물리학과), … mike marchywka4

Dec 4

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

Dec 4

Jessica Martinez

Dec 4

2025 Garmin XC100

2025 Garmin XC100 Condition: Like new – purchased this year and used for less than 50 miles.

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2025 Garmin XC100

2025 Garmin XC100 Condition: Like new – purchased this year and used for less than 50 miles.

Dec 4

Kostas Fykouras

Dec 2

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

Dec 2

Kostas Fykouras, … Renhui Liu6

Dec 1

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

Dec 1

Nov 26

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

Nov 26

Nov 14

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

Nov 14

Agathyan Barathi

Nov 7

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

Nov 7

Oct 30

"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

Oct 30

박기명(일반대학원 물리학과), Zhenglu Li2

Oct 27

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

Oct 27

Oct 21

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

Oct 21

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

Oct 21

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

Oct 21

Oct 20

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

Oct 20

Agathyan Barathi

Oct 18

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

Oct 18

Oct 16

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?

Oct 16

Oct 16

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

Oct 16

Oct 13

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

Oct 13

Uday Pratap SIngh Kushwah

Oct 10

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

Oct 10

mike marchywka2

Oct 9

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

Oct 9

mike marchywka, Mauro Del Ben3

Oct 8

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

Oct 8

Austyn Masuno, Zhenglu Li5

Oct 8

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

Oct 8

mike marchywka, Mauro Del Ben4

Oct 8

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

Oct 8

Kondaiah Samudrala, Mauro Del Ben3

Oct 3

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

Oct 3

Sep 30

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

Sep 30

Byeongchan Lee2

Sep 26

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

Sep 26

Sep 24

How does his code relate to "OCEAN" circa 2016 with LBL author?

I'm doing a literature search looking for a BSE to go with JDFTX. It looks like the BerkleyGW

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How does his code relate to "OCEAN" circa 2016 with LBL author?

I'm doing a literature search looking for a BSE to go with JDFTX. It looks like the BerkleyGW

Sep 24

mike marchywka2

Sep 23

FCPP = cpp -C -ffreestanding fixed compile problem now to link lol

This looks like its just an issue with MATHFLAG. Is there a setting known to work with a recent

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FCPP = cpp -C -ffreestanding fixed compile problem now to link lol

This looks like its just an issue with MATHFLAG. Is there a setting known to work with a recent

Sep 23

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