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- Mon Jul 12, 2010 10:32 pm
- Forum: Link to other codes
- Topic: tpss through libxc convergence
- Replies: 0
- Views: 3446
tpss through libxc convergence
Hello, Does anyone have experience with libxc plugin? I have encountered some problem with convergence of tpss functional through libxc. I have tested several atoms ( H, O, C) and molecules (H2, O2), and graphite. The cell for a single atom or molecule is a 10 by 10.1 by 10.2 angstrom box. Abinit do...