4.2 Angstrom (not Bohr) is the conventional (fcc) unit cell dimension for MgO.
2.97A is about right for the primitive (rhombohedral) unit cell.
Search found 2 matches
- Sun Mar 21, 2010 7:23 pm
- Forum: Link to other codes
- Topic: MgO & CaO pseudotentials
- Replies: 5
- Views: 6009
- Sat Jan 30, 2010 2:37 am
- Forum: Configuring and compiling ABINIT
- Topic: Problem with open64
- Replies: 3
- Views: 12413
Problem with open64
I have compiled abinit 5.8.3 with openf90, for the first time. Something strange happens. Compilation proceeds ok, and all of the tests I have tried (v1, v2 etc) run ok, via make tests_xx in the tests directory. However, when I simply try to run abinis on some other calculation, via abinis <stuff.fi...