Hi,
Why not do a complete relaxation (no atoms fixed) and compare it with
a partial relaxation (allow to relax only several atoms around your
defect). Assuming that you have some experimental data to compare
with, you will find out which calculation is better suited for
describing a particular typ
You don't need Crystal if you want just to view crystal structures on
XCrySDen. You can create in XCrySDen the structures that you want to view.I
believe that there are a few tutorials on XCrysDen webpage on how to do
this.
And if you really need Crystal for calculations on crystal structures, the
I agree that is probably an effect of the supercell size. How big is the
supercell that you are using?
Cheers,
Sanda
On Fri, Sep 18, 2009 at 8:47 AM, Duy Le wrote:
> if the defect concentration is too hight, when you do vc-relax the lattice
> parameter will be re-optimized. In reality, the defe
fr/~software/gipaw/
> together with (very basic) information on how to generate the projectors
> for the reconstruction.
>
> Greetings from Paris,
>
> apsi
>
>
>
> On Thu, 26 Feb 2009, Sanda Botis wrote:
>
> Hi everyone,
>>
>> I would like
Hi everyone,
I would like to know if anyone has experience working on paramagnetic
defects in solids and using QE. I know that the 4.0 version is supposed to
be able to calculate g-tensors and hyperfine constants but I am not sure how
well it works for solids and how computationally demanding this
