Re: [SIESTA-L] Se problem

On Wed, 23 Jun 2004, Wenqing ZHANG wrote: | Hi, there, | | Does anyone have experience with Se bulk with Siesta? No, but with Se-based semiconductors. It seems essential to include 3d in the valence band for getting reasonable volume. I use Se ca nrl nc ATM3 no_date Troullier-Martins 4s

[SIESTA-L] Se problem

Hi, there, Does anyone have experience with Se bulk with Siesta? Pseudoptential plave wave method gives resonable lattice contant, but Siesta always leads to less a but bigger c. I am wondering if the sp orbitals have been sufficient for such a system. If anyone has experience with Se