Dear Yule,

I have the feeling that your implementation ideas are too elaborate for this user forum. Hence, I would like to invite you to our GitLab such that we can move the discussion closer to the code. Please email me so that I can create a user account.
You should then create an issue for your implementation request, and we can use it for discussing the details.

Best regards

Daniel

Please see the answer to your more recent question.

Dear Yule,

I think you are mistaken by assuming that libxc can calculate the exchange correlation energy. As it only knows about the values for a set of points and has no information about the distribution of these points it can only provide the exchange-correlation energy density.

Hope this helps

Daniel

Dear Yule,

could you please be more specific about your needs? We actually have a libxc interface in FLEUR, so without details on your requirements I do not understand your problem.

Best regards

Daniel

Dear Yule,

this info is written to the out/out.xml file. The total energy is given directly there. The magnetisation is more tricky and here it depends on what you actually are looking for. The "total" magnetisation can most directly be obtained from the output of the charges for both spins. There is also output for the magnetisation in the MT spheres and there you can get different projections.

Hope this helps

Daniel

Thanks Venkateswara!

Indeed this looks like a bad bug! We will have a look and come back to you ASAP.

Best regards

Daniel

Thanks a lot for this bug report and the corresponding issue. It should be fixed in the current development version.

Hope this helps

Daniel

Dear Sureshravi,

unfortunately, we currently do not have an automatic way to extract the Jijs. Basically the problem you are facing is the mapping of the Energies of different configurations to the corresponding Jijs. Let me try to elaborate by considering a simple example:

If you have a single atom per unit cell and you would consider a magnetic Heisenberg model with only a single nearest neighbour J, then you could determine this J by looking at the energy difference between a FM and an AFM state. If you would like to get more Jijs (not only NN) you could also consider the Heisenberg model in reciprocal space and look for the J(q). These can than be easily determined by a Force-Theorem calculation of E(q) by the spin-spiral dispersion mode of FLEUR. If however, you have more than a single atom per unit-cell, this is more tricky and requires different spin-spiral calculations with different atoms being fixed and spiraling. The FLEUR jij-mode is supposed to be used in this case. However, it will only produce the energies of the configurations and not directly the Jij. You would have to do a Fourier transform to find them by mapping the energies to your magnetic model.

We are planing to also provide tools for these pre- and post-processing steps, but currently they are not available.

Hope this helps.
Daniel

Dear Sergii,

I just provided an answer to the same problem here:
Unable to install the executables (fleur, inleven, fleur_MPI)

Hope this helps

Daniel

Dear Farhan,

indeed, there seems to be a problem with the automatic download and compilation of the wannier90 library. I created a corresponding issue which you might want to follow: https://iffgit.fz-juelich.de/fleur/fleur/-/issues/709

For the time being, you should download and compile the wannier90 library independent of FLEUR and make it available by specifying the correct linker flags to the configure script as explained e.g. in our interactive tutorial.

Hope this helps

Daniel

It was pointed out to us that the issue was reported in the FLEUR-AIIDA github. I transfered it to the FLEUR issue tracker now.

Dear Farhan,

thanks a lot for your report. This looks very much like a bug (actually might be a problem we are trying to track for some time). Could you please fill in an issue on
https://iffgit.fz-juelich.de/fleur/fleur/-/issues/new
Please use the template for bugs it will give you some idea which info to provide.

Then we can have look at the problem in detail.

Hope this helps
Daniel

With very high probability, your problem is a too small stackspace. FLEUR uses a significant amount of automatic variables that the compilers by default put on the stack. Hence, we need a large memory for this. Therefore, we propose to issue the command 'ulimit -s unlimited' before executing FLEUR. On Linux also a corresponding warning should be issued to the console in your setting.

Hope this helps

Daniel

I am sorry, but I can not reproduce the segfault. Could you:

- send the output of "ulimit -s" on your compute node
- run the code with "-debugtime" and past the last lines of output before the segfault.

Daniel

Hi,

Of course a segmentation fault is in most cases the sign of a bug. I would claim there is one exception: insufficient memory. To give more advice the following info would be helpful:

- which Version of FLEUR are you using?
- on which kind of machine? OS, compiler etc
- is the stacksize set to "unlimited" in the shell?
- are you using the inp.xml unmodified from inpgen or do you change anything?

Hope this helps,
Daniel

You in addition have to update the image file. If you do not use the script, please issue the command `docker pull judft/future.noAiiDA`.

Hope this helps

Daniel

Thanks a lot for your interest in the G-FLEUR add on. Unfortunately, this code has not been maintained for several years and thus is not compatible with recent FLEUR versions. I hope I will find some time (sometime) to work on it again.

Best regards

Daniel

Dear Dongwook,

from what you describe (or I understand) your results should be fine. What is "missing" in our treatment of a Zeeman field is a contribution to the total energy. The total energy has basically two contributions. a) the sum of the eigenvalues and b) direct integrals over products of the charge densities and the potentials. As we include the Zeeman field in the potential only in a "post processing" step these (b) terms are not evaluated. But this is relevant for the total energy only, for example the magnetization - you are interested in- is evaluated from the eigenvectors which are calculated taking the Zeeman field into account. The missing term in the total energy does not change anything in the self-consistency. Actually, as long as the Zeeman field you add is constant in space also the missing M.B term can be evaluated "by hand" from the output ;-)

Hope this helps
Daniel

Dear Jiaqi,

there exists a module implementing the approch by Guillermo Román-Pérez and José M. Soler(Phys. Rev. Lett. 103, 096102) into FLEUR. As far as I remember its status is the following:
- Its in the source code (fleur_VDW.F90) but currently not called. So this module would have to be included (probably somewhere in the potential setup) again to be usable. I currently do not know anyone in our team with spare time to do this, but of course you are very welcome to look at it. If you plan to do so and need additional help, please open a corresponding gitlab issue.
- It can be used to calculate a vdW contribution to the total energy and hence your idea of varying the spacing could be feasible.
- It also can be used to calculate a contribution to the potential which could be included in the SCF cycle. However, I would believe that it should also lead to additional force contributions if used in a relaxation that are not implemented.

Hope this helps
Daniel