Dear Nick,
thank you for your reply. I really appreciate your help. Please, say if i
am correct or no.
1) What does k-points implicitly mean in calculations?
1.1) Periodicity.
2) Is that meaning compatible with your simulation?
2.1) In the transversal direction i think that no, because i
have one supercell only.
3) In your simulation, what would be the difference between a k-point
simulation and a non k-point simulation?
3.1) With k-point: For more that one supercell(more that one
junction).
Non k-point: For one molecular junction only.
Thank you.
Leone
2015-08-28 9:20 GMT-03:00 Nick Papior <[email protected]>:
> This you should be able to answer yourself,
>
> 1) What does k-points implicitly mean in calculations?
> 2) Is that meaning compatible with your simulation?
> 3) In your simulation, what would be the difference between a k-point
> simulation and a non k-point simulation?
>
> 2015-08-28 14:14 GMT+02:00 leoqmc . <[email protected]>:
>
>> Dear Nick,
>>
>> I am calculating transport properties for a system with 20 Angstroms of
>> vacuum in the transversal directions, namely a single molecule junction. In
>> this situation i need of more that one k-point in the transversal
>> directions? Following a fragment of the input:
>>
>> %block kgrid_Monkhorst_Pack
>> 1 0 0 0.0
>> 0 1 0 0.0
>> 0 0 50 0.5
>> %endblock kgrid_Monkhorst_Pack
>>
>> Thanks.
>>
>> Leone
>>
>
>
>
> --
> Kind regards Nick
>
