[QE-users] define C6 parameter at QE 6.1london_c6(i), i=1,ntyp

[Tone Kokalj]

On Wed, 2019-03-13 at 10:46 +0300, Hakkim Vovusha wrote:
> Dear All,
> 
> I am using QE 6.1, i need to define C6 parameter for different
> atoms(Ca, C, and O) in my system using option: london_c6(i), i=1,ntyp
> can any one tell me how to use "london_c6(i), i=1,ntyp" tag to define
> C6 parameter in the input file?. Thank you.


Do you have a specific reason for not using the default C6 values?

If not then use the default values, which means you do not need to
specify them.

Otherwise, just specify:

london_c6(1) = value1
london_c6(2) = value2
london_c6(3) = value3


where indices 1, 2, and 3 correspond to your atomic types according to
the order specified in the ATOMIC_SPECIES card.

Best regards, Tone
-- 
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax: +386-1-251-9385)