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Dear DMFTwDFT users,

This is the Q&A forum for DMFTwDFT. Please raise your issues here and hopefully someone from the community or the developers would be able to answer them.

Cheers!

-Dev Team

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Mikhail Frolov, Uthpala Herath3

8/29/23

Siesta+DMFTwDFT

You can use the desired version of Python to run setup.py. For example: /home/uthpala/intel/oneapi/

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Siesta+DMFTwDFT

You can use the desired version of Python to run setup.py. For example: /home/uthpala/intel/oneapi/

8/29/23

7/27/23

Re: postDMFT.py import maxentropy error

Dear Lai Junwen, One thing I noticed is that your compilers are much older compared to the ones we

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Re: postDMFT.py import maxentropy error

Dear Lai Junwen, One thing I noticed is that your compilers are much older compared to the ones we

7/27/23

Yuan Yin, Uthpala Herath7

3/17/23

dmft.x stopped with an error on "cor_at" numbers

Hi developer: I always got into trouble with calculations on a disordered 36-atom supercell of iron.

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dmft.x stopped with an error on "cor_at" numbers

Hi developer: I always got into trouble with calculations on a disordered 36-atom supercell of iron.

3/17/23

3/16/23

Spin-orbit interaction strength

Hi everyone, Is it possible to alter the spin-orbit interaction strength like in a SIESTA calculation

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Spin-orbit interaction strength

Hi everyone, Is it possible to alter the spin-orbit interaction strength like in a SIESTA calculation

3/16/23

yblee, … Aldo Romero4

2/24/23

more than one orbital

The answer is not… yet and the problem is not the DMFT part but the DFT part. We are working in very

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more than one orbital

The answer is not… yet and the problem is not the DMFT part but the DFT part. We are working in very

2/24/23

L. PONVIJAYAKANTHAN

1/22/23

Regarding Modelling of 2D materials

Dear developers, I am interested to study correlated materials of 2D systems... like mono-layers etc.

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Regarding Modelling of 2D materials

Dear developers, I am interested to study correlated materials of 2D systems... like mono-layers etc.

1/22/23

1/17/23

CPU scaling for DMFT calculations

Hi everyone, Has anyone come across issues with calculation time scaling with number of CPUs used?

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CPU scaling for DMFT calculations

Hi everyone, Has anyone come across issues with calculation time scaling with number of CPUs used?

1/17/23

Joshua Gray, … Uthpala Herath4

1/17/23

Problem when altering temperature

Hi Uthpala, I had meant to respond to my own query not long after posting as I realised I was using

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Problem when altering temperature

Hi Uthpala, I had meant to respond to my own query not long after posting as I realised I was using

1/17/23

8/18/22

can DMFTwDFT handle the magnetic problems ?

Dear everyone, I want know if DMFTwDFT could handle the magnetic problems, such as the magnetic

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can DMFTwDFT handle the magnetic problems ?

Dear everyone, I want know if DMFTwDFT could handle the magnetic problems, such as the magnetic

8/18/22

Yuan Yin, Uthpala Herath2

7/21/22

Break of parallel calculation on 2/3 or more nodes

Dear Yuan, I'm glad you got the calculations to run. Regarding the multiple node issue, I feel it

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Break of parallel calculation on 2/3 or more nodes

Dear Yuan, I'm glad you got the calculations to run. Regarding the multiple node issue, I feel it

7/21/22

TONGRUI LI, Uthpala Herath3

7/15/22

Problem of INFO_KSUM

Thanky you,Dear Uthpala, I've already sent the file to you from my personal email address

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Problem of INFO_KSUM

Thanky you,Dear Uthpala, I've already sent the file to you from my personal email address

7/15/22

Yuan Yin, Uthpala Herath4

7/8/22

Got problems of atomd and ksum

Can you try to install mpi4py with conda and see if it helps? On Fri, Jul 8, 2022 at 11:25 AM Yuan

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Got problems of atomd and ksum

Can you try to install mpi4py with conda and see if it helps? On Fri, Jul 8, 2022 at 11:25 AM Yuan

7/8/22

yu kino, Uthpala Herath2

7/7/22

Dear Developers

Dear Xian-Yong, How many iterations have you run this for? Have you tried for 50+ iterations to see

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Dear Developers

Dear Xian-Yong, How many iterations have you run this for? Have you tried for 50+ iterations to see

7/7/22

Yue Gu, … Uthpala Herath10

6/22/22

How to set the K-points of band

Great! Glad to hear that. Best, Uthpala On Tue, Jun 21, 2022 at 9:19 PM Yue Gu <boyg...@gmail.com

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How to set the K-points of band

Great! Glad to hear that. Best, Uthpala On Tue, Jun 21, 2022 at 9:19 PM Yue Gu <boyg...@gmail.com

6/22/22

Uthpala Herath2

6/6/22

Re: SrVO3 SIESTA mpiexec issue

This is very strange. In RUNDMFT.py, dmft.x is executed with mpirun -np <NUMBER OF PROCS> dmft.

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Re: SrVO3 SIESTA mpiexec issue

This is very strange. In RUNDMFT.py, dmft.x is executed with mpirun -np <NUMBER OF PROCS> dmft.

6/6/22

赵宇清, Uthpala Herath2

6/3/22

DMFT + DFT compilation failed

Dear 赵宇清, We have only tested DMFTwDFT with VASP. 5.4.4. Is there a way you can try with that? Thank

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DMFT + DFT compilation failed

Dear 赵宇清, We have only tested DMFTwDFT with VASP. 5.4.4. Is there a way you can try with that? Thank

6/3/22

4/10/22

Hi developers, I have been attempting to run the SrVO3 SIESTA example on a supercomputer but have

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Hi developers, I have been attempting to run the SrVO3 SIESTA example on a supercomputer but have

4/10/22

chao yang, … Singh, Vijay Ramdin3

3/30/22

Can DMFTwDFT calculate the phonon dispersion?

Dear Chao, Thank you for your interest. In principles, yes. Since you are interested in total energy

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Can DMFTwDFT calculate the phonon dispersion?

Dear Chao, Thank you for your interest. In principles, yes. Since you are interested in total energy

3/30/22

Yue Gu, Uthpala Herath2

3/24/22

How to set CIX parameters

Dear Yue, The CIX and CTQMC parameters are coming from the CTQMC code from EDMFT. You can find more

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How to set CIX parameters

Dear Yue, The CIX and CTQMC parameters are coming from the CTQMC code from EDMFT. You can find more

3/24/22

Yue Gu, Uthpala Herath2

3/18/22

versions of pip modules for DMFTwDFT

Dear Yue, I usually install these packages inside a conda environment: These are the versions I have:

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versions of pip modules for DMFTwDFT

Dear Yue, I usually install these packages inside a conda environment: These are the versions I have:

3/18/22

Yue Gu, … Singh, Vijay Ramdin7

3/8/22

empty INFO_ITER

Dear Vijay, Thank you for your suggestion. After forcibly specifing default Python as Python2.7, the

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empty INFO_ITER

Dear Vijay, Thank you for your suggestion. After forcibly specifing default Python as Python2.7, the

3/8/22

Haowei Xu, Uthpala Herath2

11/18/21

Magnetic materials

Dear Haowei, Thank you for your interest in DMFTwDFT. In theory we do have spin polarized DMFT

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Magnetic materials

Dear Haowei, Thank you for your interest in DMFTwDFT. In theory we do have spin polarized DMFT

11/18/21

Haowei Xu, … Singh, Vijay Ramdin7

9/30/21

Off-diagonal terms of the self-energy matrix

Now I understand, thank you so much! On Sep 30, 2021, at 12:02, Singh, Vijay Ramdin <vsingh83@uic.

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Off-diagonal terms of the self-energy matrix

Now I understand, thank you so much! On Sep 30, 2021, at 12:02, Singh, Vijay Ramdin <vsingh83@uic.

9/30/21

chao yang, … Uthpala Herath33

9/27/21

What's the 7 f-orbital name?

Hello Chao, I just checked and it works fine. Are you sure your QE calculations have completed

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What's the 7 f-orbital name?

Hello Chao, I just checked and it works fine. Are you sure your QE calculations have completed

9/27/21

9/5/21

can DMFTwDFT do the DMFT+SOC calculation?

Dear everyone, Can DMFTwDFT do the DMFT+SOC calculation? Best, Chao

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can DMFTwDFT do the DMFT+SOC calculation?

Dear everyone, Can DMFTwDFT do the DMFT+SOC calculation? Best, Chao

9/5/21

Uthpala Herath, Franck8

9/2/21

Re: DMFTwDFT Not work for many atoms?

Yes the calculation runs normally. (I don't know if during the calculation it displays **** for

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Re: DMFTwDFT Not work for many atoms?

Yes the calculation runs normally. (I don't know if during the calculation it displays **** for

9/2/21

chao yang, Uthpala Herath7

8/21/21

more ksum_error_XHF0: IOError: [Errno 2] No such file or directory: 'wannier90.chk.fmt'

Dear Chao, That is correct. You have to take into account their oxidation numbers to calculate the

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more ksum_error_XHF0: IOError: [Errno 2] No such file or directory: 'wannier90.chk.fmt'

Dear Chao, That is correct. You have to take into account their oxidation numbers to calculate the

8/21/21

Uthpala Herath2

2/28/21

Re: DMFT+DFT Failed

Dear Franck, Yes that is the correct wannier90 setup. Did you try with the NiO example as well and it

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Re: DMFT+DFT Failed

Dear Franck, Yes that is the correct wannier90 setup. Did you try with the NiO example as well and it

2/28/21

franck ngassam, Benny Wah5

2/17/21

DMFT+DFT Compilation Failed

I have checked again the energy of fermi in the OUTCAR for the "de-parallelized" case of

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DMFT+DFT Compilation Failed

I have checked again the energy of fermi in the OUTCAR for the "de-parallelized" case of

2/17/21

Franck Olivier, … Singh, Vijay Ramdin7

12/3/20

Spectral function for 5d +matsubara self-energies ; cor_orb; script; G_loc.out file

Dear Franck, Sorry for the late response. It seems that spectral functions are significantly

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Spectral function for 5d +matsubara self-energies ; cor_orb; script; G_loc.out file

Dear Franck, Sorry for the late response. It seems that spectral functions are significantly

12/3/20

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