This is the user forum of the DFT FLAPW code FLEUR.
It is meant to be used as a place to asks questions to other users and the developers, to provide feedback and suggestions.
The documentation of the code can be found at the FLEUR homepage.
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xiuxian
Posts: 6 | Last online: 10.07.2021
Date registered
08.30.2021
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    • xiuxian has written a new post "Convergence problem in rare-earth system" 09.16.2021

      Dear Gregor,

      Thank you very much for your valuable comments. In my following calculations, I made two changes. The first change is that I used U=6.8 and J=0.8 in the new calculations; second change is that deleting the mixing history every 15 iterations. After about 150 iterations, I am at a charge densities and spin densities distance of about 0.000001 me/bohr**3. That is a very good results.

      Thank you !!!

    • xiuxian has written a new post "Error when creat charge density" 09.01.2021

      Than you reply.

      In my directory, only the input document (inp_system) exists. First, I use the inpgen.x generate the inp and other document; Then running fleur.x and get above error. However, if I set " &soc 0.0 0.0 / " in the inp_system document, there is no error. I do not understand why " &soc 1.5707963 0 / " is wrong ? \

      Additionally, there is a Eu atom in my system, it should be a magnetic atom and has a magnetic moment, which is confirmed by VASP. However, FLEUR does not show the magnetc moment, why ?

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