chtchelkatchev
chtchelkatchev
I have the same problem with centos os 7.
Thank You for quick answer!
Here for comparison I present for the same system VASP calculation of elastic stress using https://github.com/prnvrvs/elastic_vasp, PBE functional, pseudopotentials with "semicores" (INCAR and [vasp_elastic.tar.gz](https://github.com/user-attachments/files/17048332/vasp_elastic.tar.gz) KPOINTS made using https://muellergroup.jhu.edu/K-Points.html attached): second...
The default mace model, trained on MP, is very inaccurate, producing diagonal elements of the elastic tensor ~80GPa (old atomate2 version). There are no HEA alloys in MP or smth...