Posts: 19
| Last online: 02.18.2023
-
-
-
Thanks for the swift reply!
Best,
Adriano
-
-
-
I will report the bug immediately!
Thanks for the fast response as always
-
-
-
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
-
-
-
-
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
-
-
-
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
-
-
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=
-
-
-
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
-
-
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?
-
-
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]]
-
-
-
As always thanks for the fast and useful informations,
Best,
Adriano
-
|
|