[Wien] Re: Wien Digest, Vol 8, Issue 2

[liyh]

Dear Wien users,


    I am calculating a superlattice structure of GaN and GaAs. In this case the lattice of GaAs are compressed to the average of GaN and GaAs. In order to avoide the leakage of electrons of As atoms, we set the As 3d as semicore level(at -2.6Ry).And the radial of MT of Ga, As, N are all 2.06a.u. But in the second iteration we find the As 3d has a ghost state, it is located at -1.48Ry which near the Ga 3d sate. The Ga 3d , As 3d and N 2s are all set as semicore. Who can tell me in 
this situation how to avoid the ghost states?


Best wish to you!

Yonghua