Siesta

vdw in siesta

Asked by kamal on 2016-08-23

how to generate vdw pseudo-potentials in siesta ? It has not been discussed in atom manual.

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Last query:
2016-08-23
Last reply:
2017-03-20
Alberto Garcia (albertog) said : #1

Please note that you need a version of ATOM capable of generating vdw pseudopotentials.

In particular, the version of ATOM distributed with the 3.X series of SIESTA *cannot* generate vdw pseudopotentials. You need a more recent version. If you work in an academic setting, you can download ATOM from the main SIESTA webpage (www.icmab.es/siesta).

Tony (tony2017) said : #2

I do not see where is Atom program on the main Siesta webpage.

Tony (tony2017) said : #3

Can anyone share some vdw pseudopotentials for atoms such as H, C, Si,...? Thank you in advance.

kuangchungwang (kevin60105) said : #4

Hi, this is an interesting question.
How will vdW affect the pseudopotentials ? Are there any literatures on this ?
Using the vdW pseudopotentials, how does it affect the calculation?

Can you help with this problem?

Provide an answer of your own, or ask kamal for more information if necessary.

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