Hello
How will decide PAO.EnergyShift
On Mon, 28 Sep 2020, 08:08 Premlata Narwaria, <narwaria.preml...@gmail.com>
wrote:
> How we create SiC nanoribbon structure
>
> On Mon, 28 Sep 2020, 01:38 berna uyanık, <bernauya...@gmail.com> wrote:
>
>> Dear Shi, There is also all electron approach. How do you prepare the
>> pseudopotential files. If you use "Atom", you should look at the manual.
>>
>> 26 Eyl 2020 Cts 23:00 tarihinde shi tan <tan.shi0...@gmail.com> şunu
>> yazdı:
>>
>>> Dear SIESTA experts,
>>>
>>> For Fe, I noticed that the available pseudopotential from the
>>> siesta website only includes 4s2 and 3d6 electrons. But in some published
>>> works with other codes, 3p6 electrons are also included. I suppose that it
>>> is more accurate with more electrons taken into account. Where can I find
>>> those pseudopotentials with more electrons or should I construct one by
>>> myself? This happens to a lot of metals, is it accurate to just use
>>> those pseudopotentials from the SIESTA website to describe metal behavior?
>>> I would really appreciate your help! Thank you!
>>>
>>> Sincerely,
>>> --
>>> Tan SHI
>>>
>>> --
>>> SIESTA is supported by the Spanish Research Agency (AEI) and by the
>>> European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
>>>
>>
>> --
>> SIESTA is supported by the Spanish Research Agency (AEI) and by the
>> European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
>>
>
--
SIESTA is supported by the Spanish Research Agency (AEI) and by the European
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
