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CoFFEE: Corrections For Formation Energy and Eigenvalues for charged defect simulations, is a complete electrostatic corrections package applicable to charged defects in 3D (bulk), 2D (slabs, 2D materials) and 1D (nanowires, nanoribbons) systems. The code is released under the BSD license. The CoFFEE code implements the Freysoldt-Neugebauer-Van de Walle (FNV) correction scheme.

The code is written in Python, and features MPI parallelization and optimizations using the Cython package for slow steps.

Current version of the code is CoFFEE_1.1

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razieyh maktoubian

12/8/22

Model Potential

Hi I tried to calculate the formation energy for diamond and Ga2O3 according to the CoFFEE example.

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Model Potential

Hi I tried to calculate the formation energy for diamond and Ga2O3 according to the CoFFEE example.

12/8/22

ya...@cello.t.u-tokyo.ac.jp, … Samar Fawzy5

10/24/22

fit gaussian problem

Hi, I have a question related to this discussion, so I calculated the PARCHG by setting EINT in the

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fit gaussian problem

Hi, I have a question related to this discussion, so I calculated the PARCHG by setting EINT in the

10/24/22

yaz...@gmail.com, … Samar Fawzy6

10/23/22

Value of q in the alignment terms

Hi, Thank you for the useful discussions. I sorry I am a bit confused. I have two questions. I am

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Value of q in the alignment terms

Hi, Thank you for the useful discussions. I sorry I am a bit confused. I have two questions. I am

10/23/22

Premkumar Thirumalaisamy, … Samar Fawzy3

10/23/22

Regarding the DFT potential

Hi, Sorry to jump in on this discussion. I have a question related to it. For PA terms, I need to

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Regarding the DFT potential

Hi, Sorry to jump in on this discussion. I have a question related to it. For PA terms, I need to

10/23/22

Piotr Żemojtel, Mit Naik2

8/2/22

Model potential

Hi, Does your defect charge density match well with the Gaussian charge? The DFT diff should be close

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Model potential

Hi, Does your defect charge density match well with the Gaussian charge? The DFT diff should be close

8/2/22

Nicholas Winner, Mit Naik2

8/2/22

Error code while while running Coffee.

Hi Nick, Are you using the GitHub version of the code? It has some bug fixes related to this error.

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Error code while while running Coffee.

Hi Nick, Are you using the GitHub version of the code? It has some bug fixes related to this error.

8/2/22

5/18/22

Regarding CoFFEE package for vasp calculations

Dear Experts, Greetings!. This is Muthu from Anna University, India. I hope that you are doing well.

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Regarding CoFFEE package for vasp calculations

Dear Experts, Greetings!. This is Muthu from Anna University, India. I hope that you are doing well.

5/18/22

8/10/21

New release: CoFFEE_2.0

Dear all, We just released a new version of CoFFEE that fixes most of the bugs reported recently. The

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New release: CoFFEE_2.0

Dear all, We just released a new version of CoFFEE that fixes most of the bugs reported recently. The

8/10/21

Piotr Żemojtel

6/15/21

Syntax error in g_fit.py

After trging to calculate sigma values from the tutorial example I encountered a syntax error with

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Syntax error in g_fit.py

After trging to calculate sigma values from the tutorial example I encountered a syntax error with

6/15/21

6/9/21

"Error at..." message in test run

i installed the code in a different machine and it gives the same error. 5 Haziran 2021 Cumartesi

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"Error at..." message in test run

i installed the code in a different machine and it gives the same error. 5 Haziran 2021 Cumartesi

6/9/21

sanaz.a...@gmail.com, Brian Leininger3

3/28/21

Thank you so much Brian. you mentioned " defect location". Where is this term? In which

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Thank you so much Brian. you mentioned " defect location". Where is this term? In which

3/28/21

sanaz.a...@gmail.com, Mit Naik3

3/28/21

This is my wfn file. But that error I mentioned was for the package example.

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This is my wfn file. But that error I mentioned was for the package example.

3/28/21

Brian Leininger, Mit Naik2

3/23/21

Charge q and negative sign

Hi Brian, We had to consistently include an extra (-1) sign when dealing with the DFT difference in

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Charge q and negative sign

Hi Brian, We had to consistently include an extra (-1) sign when dealing with the DFT difference in

3/23/21

Brian Leininger, Mit Naik2

3/17/21

Model Potential Units (V_r.npy)

Hi Brian, The units of V_r is eV. Best, Mit On Wednesday, 17 March 2021 at 09:53:02 UTC-7 brianlei...

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Model Potential Units (V_r.npy)

Hi Brian, The units of V_r is eV. Best, Mit On Wednesday, 17 March 2021 at 09:53:02 UTC-7 brianlei...

3/17/21

Brian Leininger, Mit Naik9

3/12/21

On running coffee.py in > out (ImportError: dynamic module does not define module export function)

That's great! Glad it worked out. Let me know if you have any other trouble. Best, Mit On Friday,

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On running coffee.py in > out (ImportError: dynamic module does not define module export function)

That's great! Glad it worked out. Let me know if you have any other trouble. Best, Mit On Friday,

3/12/21

Premkumar Thirumalaisamy, Mit Naik2

2/11/21

regarding g_fit.py

Hi, I'm not sure what's going wrong. What system are you trying to study? If it is bulk, you

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regarding g_fit.py

Hi, I'm not sure what's going wrong. What system are you trying to study? If it is bulk, you

2/11/21

Premkumar Thirumalaisamy, Mit Naik2

2/11/21

DFT difference potential

Hi, The potential alignment correction may not be that different along the different directions if

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DFT difference potential

Hi, The potential alignment correction may not be that different along the different directions if

2/11/21

Brindaban Modak, Mit Naik2

2/11/21

Error in running example file

Hi Brindaban, You don't seem to have the scipy module. You can check out this link:https://scipy.

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Error in running example file

Hi Brindaban, You don't seem to have the scipy module. You can check out this link:https://scipy.

2/11/21

Brindaban Modak, Mit Naik2

2/11/21

Dipole correction

Hi Brindaban, CoFFEE will correct for the dipole interactions. So you should not have dipole

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Dipole correction

Hi Brindaban, CoFFEE will correct for the dipole interactions. So you should not have dipole

2/11/21

Brindaban Modak, Mit Naik2

1/20/21

VASP Potental and conversion

Hi Brindaban, We don't currently have a utility to convert the VASP potential or charge density

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VASP Potental and conversion

Hi Brindaban, We don't currently have a utility to convert the VASP potential or charge density

1/20/21

Amish Chovatiya, Mit Naik4

1/13/21

Error while running coffee.py

Hi Amish, I'm unable to reproduce your error. I ran CoFFEE using your input file and found no

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Error while running coffee.py

Hi Amish, I'm unable to reproduce your error. I ran CoFFEE using your input file and found no

1/13/21

Amish Chovatiya, Mit Naik3

11/30/20

Problem compiling in Windows Subsystem for Linux

Hi Mit, I was using python3 before. It compiles with python2. Thanks! Amish On Friday, November 27,

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Problem compiling in Windows Subsystem for Linux

Hi Mit, I was using python3 before. It compiles with python2. Thanks! Amish On Friday, November 27,

11/30/20

Guoxujia Chen, Mit Naik4

12/2/19

Compilation problem in Mac

Hi Mit, CoFFEE compiled with python 2.7 has been run successfully! Thanks a lot! Best wished! Chen

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Compilation problem in Mac

Hi Mit, CoFFEE compiled with python 2.7 has been run successfully! Thanks a lot! Best wished! Chen

12/2/19

yaz...@gmail.com, Mit Naik3

10/7/19

Choice of epsilon1

Hi Mit Thanks a lot! This answers everything. Best wishes Yaze

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Choice of epsilon1

Hi Mit Thanks a lot! This answers everything. Best wishes Yaze

10/7/19

yaz...@gmail.com, Mit Naik3

9/17/19

Questions regarding Supercell Scaling

Hi Mit Thanks a lot for the reply. I assumed the same settings as you mentioned and it is giving me a

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Questions regarding Supercell Scaling

Hi Mit Thanks a lot for the reply. I assumed the same settings as you mentioned and it is giving me a

9/17/19

yaz...@gmail.com, Mit Naik3

8/4/19

Use of dipole correction for calculating charged system total energy

Great! Thanks a lot Mit!

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Use of dipole correction for calculating charged system total energy

Great! Thanks a lot Mit!

8/4/19

yaz...@gmail.com, Mit Naik4

7/23/19

How to obtain the value for "Dielectric_Parameters": Width section?

Hi Yaze, I'm not sure why this is not working out. The defect band must be flat so I don't

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How to obtain the value for "Dielectric_Parameters": Width section?

Hi Yaze, I'm not sure why this is not working out. The defect band must be flat so I don't

7/23/19

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