Top Page > Browsing
Smaller magnetic moments compared to VASP
Date: 2023/11/09 18:19
Name: Riyajul Islam   <riyajul80@gmail.com>

Dear All,

I am a new user of Openmx. I have a query regarding the use of OpenMX.

I am trying to run an SCF calculation of W-type hexaferrite SrFe18O27.

The magnetic moment results for the Fe atoms obtained using OpenMX is almost 1 bohr magneton smaller than those obtained using VASP. Moreover, when I incorporate the DFT+U with different U= 3 and 5 eV, the magnetic moments for the Fe atoms seem to decrease.

I am also a bit confused about how to include the DFT+U in the calculations for an atom.

The input and output files for the calculations may be found in the URL below.

https://drive.google.com/file/d/13MV49snt-KZ6FijI0LdJB2IGR9QPS90Y/view?usp=sharing

Any help would be greatly appreciated.


Thank you.




e
Page: [1]

Thread Title (must) Move the thread to the top
Your Name (must)
E-Mail (must)
URL
Password (used in modification of the submitted text)
Comment (must)

   Save Cookie