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BerkeleyGW Help

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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

mike marchywka, Mauro Del Ben3

Sep 23

Trying to build on Ubuntu, aborts after one compile lol

Sorry I did not see your reply but we had similar solutions. I've never used one of these groups

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Trying to build on Ubuntu, aborts after one compile lol

Sorry I did not see your reply but we had similar solutions. I've never used one of these groups

Sep 23

Kondaiah Samudrala, Mauro Del Ben2

Sep 23

Abropt termination of BerkelyGW after few steps

Hi Kondaiah, It seems to be a MPI related error, see blog here: https://community.intel.com/t5/Intel-

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Abropt termination of BerkelyGW after few steps

Hi Kondaiah, It seems to be a MPI related error, see blog here: https://community.intel.com/t5/Intel-

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

Jun 27

eqp_co.dat and WFN_q files are not matching

Dear all, I have done the example for Si in the BerkeleyGW. Now i modified the k grids to 6×6×6 from

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eqp_co.dat and WFN_q files are not matching

Dear all, I have done the example for Si in the BerkeleyGW. Now i modified the k grids to 6×6×6 from

Jun 27

Jun 27

K-points used in Epsilon.input and Sigma.input

Dear all, I am totally new to the BGW. Where can we find the k-points to be used in inputs of Epsilon

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K-points used in Epsilon.input and Sigma.input

Dear all, I am totally new to the BGW. Where can we find the k-points to be used in inputs of Epsilon

Jun 27

Jaik M Thomas, Zhenglu Li2

Jun 24

Dear Jaik, Resources from the past BerkeleyGW Workshop can be a good reference: https://workshop2024.

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Dear Jaik, Resources from the past BerkeleyGW Workshop can be a good reference: https://workshop2024.

Jun 24

Rui Liu, Mauro Del Ben3

Jun 17

Unexpectedly Long Time of Epsilon Inverse Computation

Hi Mauro, Thanks for your quick response and insight comments. Just to clarify, the investing step is

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Unexpectedly Long Time of Epsilon Inverse Computation

Hi Mauro, Thanks for your quick response and insight comments. Just to clarify, the investing step is

Jun 17

Jun 16

Plotting Bandstructure- BerkeleyGW & Quantum Espresso

Dear all, I'm new to this BerkeleyGW. I want to new what all parameters we need to get optimized

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Plotting Bandstructure- BerkeleyGW & Quantum Espresso

Dear all, I'm new to this BerkeleyGW. I want to new what all parameters we need to get optimized

Jun 16

Jun 13

Error in routine splitwf (537): wrong size for pwt

Dear BGW developers, I used qe-bgw to calculate the silicon_SOC of BerkeleyGW-examples (BerkeleyGW-

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Error in routine splitwf (537): wrong size for pwt

Dear BGW developers, I used qe-bgw to calculate the silicon_SOC of BerkeleyGW-examples (BerkeleyGW-

Jun 13

Jessica Martinez

Jun 10

2023 Garmin Forerunner 955 Solar

2023 Garmin Forerunner 955 Solar Selling my Forerunner 955 Solar. Only a few months old, turns out I

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2023 Garmin Forerunner 955 Solar

2023 Garmin Forerunner 955 Solar Selling my Forerunner 955 Solar. Only a few months old, turns out I

Jun 10

Jun 7

Question about epsilon subsampling: is_q0=0 points still reading from WFNq

Subject: epsilon subsampling: is_q0=0 still reads from WFNq causing error Hi, I'm using epsilon

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Question about epsilon subsampling: is_q0=0 points still reading from WFNq

Subject: epsilon subsampling: is_q0=0 still reads from WFNq causing error Hi, I'm using epsilon

Jun 7

Lai MingRui, Zhenglu Li2

Jun 6

possible bug in plotxct

Dear MingRui, Looks like this comes from the accuracy in the kpoints, based on your description. 1e-4

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possible bug in plotxct

Dear MingRui, Looks like this comes from the accuracy in the kpoints, based on your description. 1e-4

Jun 6

Bill Ash, Zhenglu Li4

Jun 6

How to calculate the dielectric function along the x and y directions separately

Yes, that is correct for your structure. From: Bill Ash <ashbi...@gmail.com> Sent: Thursday,

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How to calculate the dielectric function along the x and y directions separately

Yes, that is correct for your structure. From: Bill Ash <ashbi...@gmail.com> Sent: Thursday,

Jun 6

May 29

Questions Regarding the Excited States Conference (BESC2025) – August 18-12, 2025

Hello, I'm Jaedan, a grad student attending UCSD & SDSU's joint doctoral program. I just

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Questions Regarding the Excited States Conference (BESC2025) – August 18-12, 2025

Hello, I'm Jaedan, a grad student attending UCSD & SDSU's joint doctoral program. I just

May 29

May 28

11th BerkeleyGW Tutorial Workshop and 6th Berkeley Excited States Conference (BESC2025) – August 18-12, 2025 [Berkeley, California, USA]

Dear Colleagues, We are happy to announce the 11th Annual BerkeleyGW Tutorial Workshop and the 6th

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11th BerkeleyGW Tutorial Workshop and 6th Berkeley Excited States Conference (BESC2025) – August 18-12, 2025 [Berkeley, California, USA]

Dear Colleagues, We are happy to announce the 11th Annual BerkeleyGW Tutorial Workshop and the 6th

May 28

Dr. Abhishek Sharma

May 15

GW calculations over Siesta

Dear All Our group uses Siesta for band structure calculation. We need to perform Band structure

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GW calculations over Siesta

Dear All Our group uses Siesta for band structure calculation. We need to perform Band structure

May 15

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