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

There is obviously a bug in the IO for the MPI case. Could you please create an issue for this bug of iffgit.fz-juelich.de/fleur/fleur uploading the input and the details of how you run in parallel.
Thanks a lot.

Daniel

I am sorry but I do not think that we have a publically available tool for this task. As a general comment you should create a banddos.hdf file with many k-points and then use a suitable visualization framework.

Hope this helps

Daniel

As described here: https://www.flapw.de/MaX-5.1/tutorial_docker/ you have two options to access the tutorial with all files. a) use docker/podman and run the image we provide or b) download the tar-file with the html version of the tutorial. In both cases the input files are also provided.

Hope this helps,

Daniel

The problem seems to be that the MPI Library does not handle the one-sided communication correctly. One could try to run fleur with the '-disable_progress_thread' option which hopefully fixes this. Otherwise you could try to use the parallel hdf5 library instead of keeping the data in memory by running with '-eig66 hdf5'.

Perhaps it is also possible to persuade the MPI to allow RMA even over a "standard" (ethernet?) network. There might be installations options your system guru could known.

Hope this helps,

Daniel

Without further investigation my guess here would be that the crash actually occurs in the diagonalization. You use 24MPI processes for 32 k-points if I am not mistaken. Hence, you do 8-kpoints in parallel and use 3PE for eigenvalue parallelism. This is not recommended on our cluster. I would suggest to use 8PE for MPI and 3OMP threads instead.

Hope this helps

Daniel

OK, the code crashes. Of course we can not really provide useful guidance here except wild guesses :-). You will need to provide more information. Typically these info can be useful.
- what is your input in detail (giving the inp.xml would help)
- how did you start the code. How many MPI processes on how many nodes. What about OpenMP?
- how long did the calculation run before crashing.

Hope this helps,
Daniel

After a (only very brief, so perhaps I missed something) view of your input I am pretty sure that your structure is wrong. The MT-radii are too small indicating that you perhaps used Angstroem instead of a.u. for your lattice or something similar. So please verify that the structure you are using is correct.

Hope this helps,

Daniel

Regarding the HDF5 issue I would like to add that the git-version of the code (i.e. the source obtained by cloning from iffgit) should also allow to include the download and compilation of a HDF5 version within the build process of FLEUR itself. This is done by using the option "-hdf5 true" for the configure.sh script.

Hope this helps
Daniel

Dear Kirill,

this starts to be slightly embarrassing :-). Gregor pointed out that there might be another problem, this time in the MT-spheres. I committed a fix that I hope will now solve this problem.

Hope this now really fixes the issue.

Daniel

Dear Kirill,

Next try :-) I looked into this again and realized we operated on the wrong variable with the b-field. Hope my second fix is now correct.

Please also be aware that the contribution of the B-field to the total energy is not included correctly as the density-potential integrals that enter into the
total energy are calculated before the modification of the potential. So probably some term M\timesB is missing.

Daniel

Dear Kirill,

thanks for the clarification. After looking into the code I concluded that there might indeed be a bug regarding the treatment of the interstitial. I just committed a fix to the 'develop' branch which hopefully :-) fixes the issue.
I would like to point out that however, that I do not expect the effect to be so straight forward in the fully SCF case, instead the response of the density to the field will add an additional splitting that no longer needs to be the same for all k-points, so I would recommend to check the effect of the fix for a single shot calculation first. You might be right that the difference is small :-)

Hope this helps.

Daniel

While I agree that the magnetic moment should be around 7 for Gd, I cannot tell exactly what went wrong from the data you provide. The input you give is only valid for older versions of FLEUR (cal_symm switch is no longer supported). For me it looks like you will end up with too small MT radii which could indicate that your structure is wrong, but without more detailed info on the actual inp.xml this is only a guess...

Hope this helps,
Daniel

Dear Kirill,

I must confess I am having some problems understanding the details of your issue. I agree that one would expect a uniform splitting of the spin up/spin down states as the first effect of the B-field. However, what exactly are you showing in your plot?
- Is this E_up-E_down for four bands as a function of the B-field?
- Since you have for x=0 (B-field=0?) a splitting you have a magnetic system, what is this in detail?
- Is this the splitting induced by switching on the B-Field and then doing a single iteration or is this the splitting after full SCF for each field situation?
- Is the magnetic moment increased or decreased by the field?

Best regards
Daniel

Yes, the coordinates given here are the same as in the usual k-point lists, relative coordinates in the rez. lattice. Unfortunately, it seems that the rez. lattice is no longer explicitly given in the output. The matrix of the Bravais lattice is given though and the rez. lattice is given by 2*pi*inverse(Bravais_Matrix).

Hope this helps,
Daniel

SOC in combination with magnetism breaks time-inversion symmetry. Hence, you need a k-point set that is constructed without using this symmetry. This should be
straight forward using the input generator (inpgen) as documented in our website starting from your inp.xml.

Hope this helps,
Daniel

The calculation of the DMI interaction actually tries to treat a Spin-spiral with SOC in order to obtain the effect of the SOC on E(q) from which the DMI can be extracted. Since the spin-spiral feature and the SOC feature are conflicting in a usual SCF iteration (SOC breaks the translational symmetry used in the generalized Bloch theorem for spin-spirals) this calculation is performed in perturbation theory (SOC as a perturbation of the spin-spiral) in a mode implemented analogously to the force-theorem modes. I am sorry that is seems to be broken and promise to have a look at the issue ASAP.

Daniel