Dear Dr. Shu-Ting Pi,
Thank you so much for your suggestions. I will test that.
Best wishes,
identation
Search found 3 matches
- Wed Apr 12, 2017 2:54 pm
- Forum: Ground state
- Topic: About the DMFT calculations for BiFeO3 using Hubbard I
- Replies: 5
- Views: 4289
- Thu Apr 06, 2017 1:24 pm
- Forum: Ground state
- Topic: About the DMFT calculations for BiFeO3 using Hubbard I
- Replies: 5
- Views: 4289
Re: About the DMFT calculations for BiFeO3 using Hubbard I
Dear Dr. Shu-Ting Pi, Thanks a lot for your reply. It helps me quite a lot. I have tested my case following your suggestions, and the convergence is improved. For the DMFT calculations, it shows: ETOT 60 -357.19228934472 -9.64E-05 5.39E-28 8.37E-03 0.037 Cartesian components of stress tensor (hartre...
- Sat Apr 01, 2017 1:12 pm
- Forum: Ground state
- Topic: About the DMFT calculations for BiFeO3 using Hubbard I
- Replies: 5
- Views: 4289
About the DMFT calculations for BiFeO3 using Hubbard I
Dear all, I am testing the DMFT calculations (using Hubbard I solver) for BiFeO3. My input is attached at the end of this topic (I use the LDA paw). Here, I use two datasets, with the first one for a normal lda calculation, and the second one for dmft calculation. The calculation for the first datas...