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BerkeleyGW Help

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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

Jessica Martinez

Oct 25

Garmin Edge 1040 Solar Bike Computer

Garmin Edge 1040 Solar Bike Computer Comes with: Edge 1040 Solar Black silicone case Mounts (MTB,

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Garmin Edge 1040 Solar Bike Computer

Garmin Edge 1040 Solar Bike Computer Comes with: Edge 1040 Solar Black silicone case Mounts (MTB,

Oct 25

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

Jessica Martinez

Sep 22

Garmin Edge 1050

Garmin Edge 1050 Like new Garmin Edge 1050, bought new around Christmas and rode with it all of 4x

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Garmin Edge 1050

Garmin Edge 1050 Like new Garmin Edge 1050, bought new around Christmas and rode with it all of 4x

Sep 22

Sergey, Mauro Del Ben3

Sep 22

Preprocessing errors on macOS when compiling BerkeleyGW-4.0

Hi Mauro, I tried GNU cpp-15 and it worked out! I had to modify the following lines: CPP = cpp-15 -C

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Preprocessing errors on macOS when compiling BerkeleyGW-4.0

Hi Mauro, I tried GNU cpp-15 and it worked out! I had to modify the following lines: CPP = cpp-15 -C

Sep 22

Xu Yang, Zhenglu Li4

Sep 15

Question about MoS2 SOC example and pw2bgw.x error

Dear Zhenglu, Sorry for bothering again. I am proceeding successfully till I met an error in the very

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Question about MoS2 SOC example and pw2bgw.x error

Dear Zhenglu, Sorry for bothering again. I am proceeding successfully till I met an error in the very

Sep 15

Agathyan Barathi

Sep 2

Issue in MoS2 GW BandGap

Dear all, I have performed GW Calculation for MoS2 from 20 bands to 141 bands. I did the

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Issue in MoS2 GW BandGap

Dear all, I have performed GW Calculation for MoS2 from 20 bands to 141 bands. I did the

Sep 2

Aug 30

Calculation without symmetry

Hello! Could anyone give me a hint how to tackle this: ----------------------------------------------

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Calculation without symmetry

Hello! Could anyone give me a hint how to tackle this: ----------------------------------------------

Aug 30

Dina Abdelkhalek

Aug 26

Assistance with Bare Exchange Term (X) Calculation in BerkeleyGW

Dear BGW Developers, I would like to obtain the Bare exchange term (X) without performing the full GW

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Assistance with Bare Exchange Term (X) Calculation in BerkeleyGW

Dear BGW Developers, I would like to obtain the Bare exchange term (X) without performing the full GW

Aug 26

박기명(일반대학원 물리학과), Zhenglu Li2

Aug 24

Consistency issue between BerkeleyGW and QE k-point grid

Dear GiMyung, You can generate k points using other approaches than kgrid.x. In BerkeleyGW and QE,

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Consistency issue between BerkeleyGW and QE k-point grid

Dear GiMyung, You can generate k points using other approaches than kgrid.x. In BerkeleyGW and QE,

Aug 24

Agathyan Barathi

Aug 19

begin qpoints ... end in epsilon.inp

In README.md and Input description, instructions have been given to generate the begin qpoints ...

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begin qpoints ... end in epsilon.inp

In README.md and Input description, instructions have been given to generate the begin qpoints ...

Aug 19

박기명(일반대학원 물리학과)

Jul 23

band gap calculation

Dear all, I performed GW band gap calculations for silicon as a test case, and the results showed

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band gap calculation

Dear all, I performed GW band gap calculations for silicon as a test case, and the results showed

Jul 23

박기명(일반대학원 물리학과), Zhenglu Li2

Jun 30

bands calculations and pw2bgw.x files : rho, vxc, wfn

Dear GiMyung, You can recalculate RHO with full k-grid, or just directly run pw2bgw in your SCF

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bands calculations and pw2bgw.x files : rho, vxc, wfn

Dear GiMyung, You can recalculate RHO with full k-grid, or just directly run pw2bgw in your SCF

Jun 30

Rohit Rana, Zhenglu Li4

Jun 29

Sigma for only a single k point or two k points

Dear Rohit, For the shifted grid, yes, you can use the unshifted grid with the same k-mesh density

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Sigma for only a single k point or two k points

Dear Rohit, For the shifted grid, yes, you can use the unshifted grid with the same k-mesh density

Jun 29

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