On Oct 26, 2009, at 18:20 , Nicola Marzari wrote:
> I would be a bit careful with a NCPP and 11e, since you will have only
> one projector per angular momentum
not necessarily so: you can have more than one projector per
angular momentum in NCPP as well. The problem with the
"atomic" code in QE
On Oct 26, 2009, at 17:12 , Jiayu Dai wrote:
> 2S 1 0 2.00 0.00 2.00 2.00
> 2P 2 1 6.00 0.00 2.00 2.00
Rc=2a.u. for 2s and 2p is way too large. The peak of 2s and 2p
orbitals is around 0.7 a.u.
P.
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208,
Dear Users,
I met a problem when i tried to construct a NCPP of Al using ld1. In this PP,
the
2s and 2p orbitals should be considered as valence orbitals. I used the input
file
below, but the generated PP did not work well according to my test for the
crystal
constal and bulk modulus for Al
Jiayu Dai wrote:
> Dear Users,
>
> I met a problem when i tried to construct a NCPP of Al using ld1. In this PP,
> the
> 2s and 2p orbitals should be considered as valence orbitals. I used the input
> file
> below, but the generated PP did not work well according to my test for the
> crystal
>
