[Wien] The unit of -kbT option

Peter Blaha pblaha at theochem.tuwien.ac.at
Wed Jun 28 10:07:42 CEST 2017


It is in Ry.

So -kbt 0.004    corresponds to 4 mRy.

On 06/28/2017 09:37 AM, Wien2k User wrote:
> Dear Wien2k users;
>
>
> The unit of -kbT "xxx" in NMR calculation is mRy or Ry.
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------


More information about the Wien mailing list