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.
[b][/b]
[i][/i]
[u][/u]
[code][/code]
[quote][/quote]
[spoiler][/spoiler]
[url][/url]
[img][/img]
[video][/video]
Smileys
smile
smile2
spook
alien
zunge
rose
shy
clown
devil
death
sick
heart
idee
frage
blush
mad
sad
wink
frown
crazy
grin
hmm
laugh
mund
oh
rolling_eyes
oh2
shocked
cool
[pre][/pre]
Farben
[rot][/rot]
[blau][/blau]
[gruen][/gruen]
[orange][/orange]
[lila][/lila]
[weiss][/weiss]
[schwarz][/schwarz]
AdrianoDiPietro
Posts: 18 | Last online: 06.22.2022
Name
Adriano Di Pietro
E-mail
adriano.dipietromsc@gmail.com
Date registered
04.22.2021
Sex
male
    • AdrianoDiPietro has written a new post "SOC in second variation" 06.22.2022

      Thanks for the swift reply!

      Best,

      Adriano

    • AdrianoDiPietro has written a new post "Orbital resolved DOS " 10.19.2021

      Dear Henning,

      After following the instructions and adding orbcomp="T" the calculation worked fine. Thanks a lot: if other issues arise using masci-tools, I will make sure to open a thread on the git repository.

      Thanks a lot!

      Adriano

    • AdrianoDiPietro has created the topic "Problems with DMI mode calculations in MgO/CoFe thin film setup ". 10.15.2021

    • AdrianoDiPietro has written a new post "Dramatic slow-down after inclusion of SOC" 10.15.2021

      Dear Gregor and Uliana,

      It was indeed a matter of correctly communicating the number of OMP_NUM_THREADS to the cluster - I was used to another usage of sbatch and was communicating it in the wrong way.

      In calculations without SOC the convergence was rather quick and raised my hopes. With the optimized setup the SOC calculation does 1 SCF iteration every 3 minutes, which is good!

      As always, thanks for the fast advice.

      Best,

      Adriano

    • AdrianoDiPietro has written a new post "Problems with FLEUR installation after OS reintstall" 08.23.2021

      I would like to report the resolution of the issue:
      Somehow the configuration ended up adding an undesired character at the beginning of the buildinfo file (fleur/build/include/buildinfo). Removing the character and re-executing the make command in the build directory solved the issue for me.

      All the best,
      Adriano

    • AdrianoDiPietro has written a new post "Problems with FLEUR installation after OS reintstall" 08.17.2021

      Dear Gregor,

      as always thanks for the fast response. Here the output of the "locale" command

      adriano@MLPrecision:~$ locale
      LANG=en_US.UTF-8
      LANGUAGE=
      LC_CTYPE="en_US.UTF-8"
      LC_NUMERIC=it_IT.UTF-8
      LC_TIME=it_IT.UTF-8
      LC_COLLATE="en_US.UTF-8"
      LC_MONETARY=it_IT.UTF-8
      LC_MESSAGES="en_US.UTF-8"
      LC_PAPER=it_IT.UTF-8
      LC_NAME=it_IT.UTF-8
      LC_ADDRESS=it_IT.UTF-8
      LC_TELEPHONE=it_IT.UTF-8
      LC_MEASUREMENT=it_IT.UTF-8
      LC_IDENTIFICATION=it_IT.UTF-8
      LC_ALL=

    • AdrianoDiPietro has written a new post "Layer resolved Magnetic Anisotropy Energy" 06.24.2021

      Dear Gregor,

      I indeed think this is the way to go. One simply has to specify fractional atomic numbers in the input file to get one atomic species per layer. I'll keep you updated on whether the yielded results are good.

      As always thanks a lot,

      Best,

      Adriano

    • AdrianoDiPietro has written a new post "Layer resolved Magnetic Anisotropy Energy" 06.20.2021

      Indeed this "layer resolved MAE" is simply defined in the literature as the difference between in plane energy and out of plane energy of a certain layer of the material (see the extract from the article). As far as I can tell though, the "socscale" parameter can only be adjusted for specific atom types and not really for different atomic layers in a thin film setup. Does this add up to you to?

    • AdrianoDiPietro has written a new post "Layer resolved Magnetic Anisotropy Energy" 06.19.2021

      One thing that could help is the following: I found this analysis in a PhD theses written in your group some time ago (see figure). From the wording used, it seems the user was able to switch SOC in selected layers to compare the energy contributions. I am not aware of ways to do thin is FLEUR but perhaps I miss something

      [[File:Screenshot from 2021-06-18 23-48-29.png]]

Recipient
AdrianoDiPietro
Subject:


text:

Sign up, to leave a comment


Xobor Einfach ein eigenes Xobor Forum erstellen
Datenschutz