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- Tue Sep 09, 2014 8:22 pm
- Forum: Response calculations
- Topic: The coverage of residm?
- Replies: 0
- Views: 2086
The coverage of residm?
Hello, There are three question regarding the Ba(Mg1/3Ta2/3)O3 gamma phonon calculation, which were applied by LDA-HGH pseudopotential. The material behave as wide gap insulator(diemac=4). Electron numbers of Ba, Mg, Ta, O are 10,2,5, and 6. The total electrons of unit cell are 96 electrons. Default...