[Pw_forum] Regarding adsorption of metal atoms in graphene
mansourehp at gmail.com
Thu Jan 7 07:34:02 CET 2016
Dear S. Appalakondaiah,
First you should construct your 2D system and find the best values for
kpoint,Ecut,Ecutrho,.. . For graphene you can consider a hexagonal cell
with 2 carbon atoms. After full relaxation, cell parameter, a, will be
find. you must have a large c cell parameter to avoid parallel 2D layers.
to study absorption you must have a super cell. Finally you add metal
atom to the system. you must change ntype, number of atoms, add its
pseudopotential and its position to your input file. after that relax the
Ph.D of physics
IIAU, Tehran, Iran.
On Wed, Jan 6, 2016 at 9:17 AM, Kondaiah Samudrala <konda.physics at gmail.com>
> Dear all,
> I am very new to doing calculations for adsorption of metal atoms with 2D
> materials(For e.g. graphene with metal atoms).
> If someone have any tutorials or specific path to prepare the ATOMIC
> POSITIONS and IBRAV for the these type calculations in PWSCF, please
> suggest me.
> Thanks in advance
> with best regards
> S. Appalakondaiah
> HINT, SKKU
> Pw_forum mailing list
> Pw_forum at pwscf.org
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