[Pw_forum] MoS2 nanoribbon

[Ari Paavo Seitsonen]

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 <gyanukhatri7 at gmail.com>:

> 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..
>
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-- 
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  Ari Paavo Seitsonen / Ari.P.Seitsonen at 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
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