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.
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