Hello all,
I have gone through all the archived discussion about cohesive energy
calculation.
I am trying to calculate the cohesive energy of Ti which is 4.85eV. But I
am getting 5.23 eV which is closer. But I have found from a previous
discussion here (
https://www.mail-archive.com/users@lists.
=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
> Ecole Normale Supérieure (ENS), Département de Chimie, Paris
> Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935
>
>
>
or might be contained in
> the calculation of hcp metal Ti... Are you sure that everything is
> correct in that case?
> HTH
> Giuseppe
>
> Quoting Ajmal Ghan :
>
> > Thanks all for the reply,
> >
> > With all the inputs provided here and mail archives, I made some
>
t you are only running a scf calculation, which is valid for a
> single atom, not for the bulk.
>
> The a and c parameter you will compute will be another way to compare to
> experimental values.
>
> Yves
>
>
>
> Le 12 nov. 2019 à 15:45, Ajmal Ghan a écrit :
>
> T
Hai GAMERS STREAM,
I think if you really need help from the forum, you need to study more
about the program, tutorials from the internet etc.
And i would request not to post these type of youtube links to the
community. There are lot of people here really helping real problems. Don't
waste their
I guess you need to read manual of xcrysden or there are lot of YouTube
videos which you can take help from.
Study about these little deep. YouTube is a esau best way.
Work ok simple examples.
Only ask questions here after knowing what you are doing please.
Here everyone is helping each other b
