BerkeleyGW Help

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Oct 5

Dear developpers, I saw epsinvomega.flavor.x and ploteps.flavor.x in Epsilon folder. I suppose these

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Dear developpers, I saw epsinvomega.flavor.x and ploteps.flavor.x in Epsilon folder. I suppose these

Oct 5

Sep 21

occupations out of bounds in wfn

In the case of the original post which encountered the abovementioned issue, I ran the parabands

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occupations out of bounds in wfn

In the case of the original post which encountered the abovementioned issue, I ran the parabands

Sep 21

matineh hoseini, Zhenglu Li14

Sep 19

ERROR: occupations (ifmax) inconsistent between WFN and WFNq files.

Thank you for your reply. I will try to increase the number of bands to see what will happen. Also, I

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ERROR: occupations (ifmax) inconsistent between WFN and WFNq files.

Thank you for your reply. I will try to increase the number of bands to see what will happen. Also, I

Sep 19

Channing Hou, Mauro Del Ben2

Sep 12

How to Set the Input for QE Calculation to get WFN for stochastic pseudobands

Hi Channing Hou, You can find more information on out manual page here: http://manual.berkeleygw.org/

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How to Set the Input for QE Calculation to get WFN for stochastic pseudobands

Hi Channing Hou, You can find more information on out manual page here: http://manual.berkeleygw.org/

Sep 12

Daniel Hernangomez Perez

Aug 30

checkbz: unfolded BZ from WFN has missing k-points in Epsilon

Dear BGW team, I am running a calculation of a system with BGW, and I am finding a strange behavior.

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checkbz: unfolded BZ from WFN has missing k-points in Epsilon

Dear BGW team, I am running a calculation of a system with BGW, and I am finding a strange behavior.

Aug 30

matineh hoseini

Aug 30

facing this error after running inteqp.cplx.x :" Missing bands in file eqp_co.dat"

Dear all, I am facing this error after running inteqp.cplx.x for GaN which is without inversion

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facing this error after running inteqp.cplx.x :" Missing bands in file eqp_co.dat"

Dear all, I am facing this error after running inteqp.cplx.x for GaN which is without inversion

Aug 30

Zhenglu Li, matineh hoseini7

Aug 22

Re: size of FFT

Thank you for your reply. On Thursday, August 22, 2024 at 2:12:04 PM UTC-4 Zhenglu Li wrote: Dear

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Re: size of FFT

Thank you for your reply. On Thursday, August 22, 2024 at 2:12:04 PM UTC-4 Zhenglu Li wrote: Dear

Aug 22

Aug 18

Found a point that was not calculated before

when I use the absorption.cplx.x to calculate the optical spectrum, I got an error that "Found a

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Found a point that was not calculated before

when I use the absorption.cplx.x to calculate the optical spectrum, I got an error that "Found a

Aug 18

Amos Afugu, Zhenglu Li2

Aug 13

How to Convert Wavefunction files to Charge-density.hdf5 readable by Quantum Espresso pp.x

Dear Amos, Thank you for your information. In that case, you may need to construct by hand the new

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How to Convert Wavefunction files to Charge-density.hdf5 readable by Quantum Espresso pp.x

Dear Amos, Thank you for your information. In that case, you may need to construct by hand the new

Aug 13

Aug 10

Error Encountered When Repeating Examples of BGW

Dear BerkeleyGW team, I'm trying to repeate the examples of BGW 2023 Workshop. I am working in

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Error Encountered When Repeating Examples of BGW

Dear BerkeleyGW team, I'm trying to repeate the examples of BGW 2023 Workshop. I am working in

Aug 10

rachel steinitz

Aug 8

help in write_eph_h5.py for metals

Dear BerkeleyGW team, I'm trying to calculate electron- phonon interaction for metals. In order

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help in write_eph_h5.py for metals

Dear BerkeleyGW team, I'm trying to calculate electron- phonon interaction for metals. In order

Aug 8

Mohammad Mazhar Hussain, … Boss Man3

Aug 5

Is BerkeleyGW Help Group Active?

Mushrooms contain macronutrients that support a healthy immune system. According to the Mushroom

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Is BerkeleyGW Help Group Active?

Mushrooms contain macronutrients that support a healthy immune system. According to the Mushroom

Aug 5

yimin ding, Mauro Del Ben3

Aug 2

Issues of running epsilon.real.x of GPU version BGW-4.0

Dear Prof./Dr. Mauro Del Ben Many thanks for your reply. But, the errors exhibit too, based on your

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Issues of running epsilon.real.x of GPU version BGW-4.0

Dear Prof./Dr. Mauro Del Ben Many thanks for your reply. But, the errors exhibit too, based on your

Aug 2

Ragab Abdelghany, Mauro Del Ben2

Jul 29

Issues Installing GPU Version of BerkeleyGW-4.0 with oneAPI HPC Kit

Hi Ragab, This is usually happening if you are running on a non GPU node, the initialize_gpu function

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Issues Installing GPU Version of BerkeleyGW-4.0 with oneAPI HPC Kit

Hi Ragab, This is usually happening if you are running on a non GPU node, the initialize_gpu function

Jul 29

Pradhi 1710513, Gurjyot Sethi4

Jul 24

Segmentation faylt while running epsilon.real.x

Dear Pradhi, That's great! Thanks for letting us know. ~Sethi On Wed, Jul 24, 2024 at 00:48

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Segmentation faylt while running epsilon.real.x

Dear Pradhi, That's great! Thanks for letting us know. ~Sethi On Wed, Jul 24, 2024 at 00:48

Jul 24

Benjamin Reid Eller, Mauro Del Ben2

Jul 16

How to know which makefile to use for compiling on cluster?

Hi Ben, There are basically 2 major things to consider, (1) compiler (2) libraries. Usually GNU

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How to know which makefile to use for compiling on cluster?

Hi Ben, There are basically 2 major things to consider, (1) compiler (2) libraries. Usually GNU

Jul 16

Hong Tang, … Thejan Hasaranga6

Jul 12

pw2bgw run error with spinor wavefunction

Dear Hong Tang, I also have encountered some of these errors you have mensioned in this discussion,

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pw2bgw run error with spinor wavefunction

Dear Hong Tang, I also have encountered some of these errors you have mensioned in this discussion,

Jul 12

gordont...@gmail.com, … Zhenglu Li9

Jul 12

Segementation fault using pw2bgw

Dear Thejan, It looks like you are using ultrasoft pseudopotentials, which are not supported for GW

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Segementation fault using pw2bgw

Dear Thejan, It looks like you are using ultrasoft pseudopotentials, which are not supported for GW

Jul 12

Edward Kong, Zhenglu Li4

Jun 28

Band Indices mixed

Dear Zhenglu, Great! Thanks for your kind reply! Best, Mingran On Friday 28 June 2024 at 19:09:33 UTC

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Band Indices mixed

Dear Zhenglu, Great! Thanks for your kind reply! Best, Mingran On Friday 28 June 2024 at 19:09:33 UTC

Jun 28

Md. Jahid Hasan Sagor, Zhenglu Li2

Jun 28

Plot Dielectric function using BerkeleyGW

Dear Md Jahid Hasan, If you run through the whole process and finish the BSE calculation, you can get

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Plot Dielectric function using BerkeleyGW

Dear Md Jahid Hasan, If you run through the whole process and finish the BSE calculation, you can get

Jun 28

Mohammad Mazhar Hussain

Jun 26

For those, who don't know what the BerkeleyGW Help Group is all about in simple terms..

BerkeleyGW is a software tool that helps scientists and researchers study the properties of materials

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For those, who don't know what the BerkeleyGW Help Group is all about in simple terms..

BerkeleyGW is a software tool that helps scientists and researchers study the properties of materials

Jun 26

Jun 2

Unable to compile BerkeleyGW on GNOME

Anyone Help me plz? 在2024年5月31日星期五 UTC+8 11:24:56<张奕林> 写道： Dear BGW experts, Recently I tried

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Unable to compile BerkeleyGW on GNOME

Anyone Help me plz? 在2024年5月31日星期五 UTC+8 11:24:56<张奕林> 写道： Dear BGW experts, Recently I tried

Jun 2

Sofía López, Mauro Del Ben2

May 30

Question About GW memory requirement

Hi Sofia, Each of the BerkeleyGW's modules give you a memory usage report right at the beginning

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Question About GW memory requirement

Hi Sofia, Each of the BerkeleyGW's modules give you a memory usage report right at the beginning

May 30

Mauro Del Ben, Swapnil Deshpande2

May 28

10th BerkeleyGW Tutorial Workshop and 5th Berkeley Excited States Conference (BESC2024) – August 12-16, 2024 [Oakland, California, USA]

Dear Prof. Mauro, Thanks for informing us about the 10th Annual BerkeleyGW Tutorial Workshop and the

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10th BerkeleyGW Tutorial Workshop and 5th Berkeley Excited States Conference (BESC2024) – August 12-16, 2024 [Oakland, California, USA]

Dear Prof. Mauro, Thanks for informing us about the 10th Annual BerkeleyGW Tutorial Workshop and the

May 28

farhan tanzim, Mauro Del Ben3

May 28

Requesting assistance to compile BerkeleyGW in Jureca-supecluster

Hi, Thank you for the comment, unfortunately, it gave the same error. Regards, Farhan On Friday, May

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Requesting assistance to compile BerkeleyGW in Jureca-supecluster

Hi, Thank you for the comment, unfortunately, it gave the same error. Regards, Farhan On Friday, May

May 28

Kostas Fykouras

May 28

Generating eqp.dat and eqp_q.dat for self-consistency for magnetic system

Dear experts, I am trying to perform eigenvalue self-consistency for a magnetic system. I use nspin=2

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Generating eqp.dat and eqp_q.dat for self-consistency for magnetic system

Dear experts, I am trying to perform eigenvalue self-consistency for a magnetic system. I use nspin=2

May 28

Mohsen Mahmoudi

May 27

Exact Fermi Level Determination

My question is, in your package which is a real-space DFT, similar to what happens in VASP which

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Exact Fermi Level Determination

My question is, in your package which is a real-space DFT, similar to what happens in VASP which

May 27

Hong Tang, Zhenglu Li4

May 18

Dear Hong, I cannot tell in detail what happened in this case. It would be good to check what causes

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Dear Hong, I cannot tell in detail what happened in this case. It would be good to check what causes

May 18

Gsbgo rmgo Grogj

May 9

Including dynamical electronic screening in the BSE calculations

Dear all, For a system where exciton binding energy is larger or comparable than the characteristic

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Including dynamical electronic screening in the BSE calculations

Dear all, For a system where exciton binding energy is larger or comparable than the characteristic

May 9

Andres Ortega, … Mauro Del Ben7

May 6

BerkelyGW in Piz daint

Hi Beatriz, The "Floating point exception" usually happens when you compile with GPU

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BerkelyGW in Piz daint

Hi Beatriz, The "Floating point exception" usually happens when you compile with GPU

May 6

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