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
Hi,
The group of David Drabold has done quite a lot of work
with Se using Siesta. You may want to contact him about what
they did... His email is [EMAIL PROTECTED]
Pablo Ordejon
According to Wenqing ZHANG:
Hi, there,
Does anyone have experience with Se bulk with Siesta?
Pseudoptential plav
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 pseudopoten
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