Dear °° (Please read the instructions on how to post to this mailing list -
in particular about the affiliation)
You seem to have a strange input file: You vary the lattice constants but
nto the coordinates: They are always given in absolute coordinates. I
wonder what you want to calculate... ;)
Greetings from Rainy Montrouge,
apsi
PS Did you check that your cut-off energies are sufficient for a good
convergence? Or do you plan to do it later? Is the system supposed to be a
semi-conductor? If yes, I would switch off the smearing of the occupation
numbers
2015-09-12 15:26 GMT+02:00 gyanu khatri <[email protected]>:
> i have a problem regarding the lattice parameter of mos2 nanoribbon. In
> papers it is found to be 3.17 Angstron but in my convergence it comes out
> to be 3.03 Angstrom.
> Following is my input file for the lattice convergence.
>
> anyone please help me..
>
> _______________________________________________
> Pw_forum mailing list
> [email protected]
> http://pwscf.org/mailman/listinfo/pw_forum
>
--
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / [email protected] / 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
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
