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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
MM L
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 marchywka
13
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
mike marchywka
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
mike marchywka
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
mike marchywka
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
mike marchywka
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 marchywka
2
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 Ben
3
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 Li
5
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 Ben
4
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 Ben
3
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
Ahmad Nabi
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 Lee
2
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
mike marchywka
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 marchywka
2
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 Ben
3
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 Li
4
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
Maksim Fadeev
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 Li
2
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 Li
2
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 Li
4
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
Jaik M Thomas
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