Topics

1

Scripts, Tutorials and Applications / Ionic Pseudo-potential - Fe

« on: February 14, 2012, 22:48 »

I Want a Norm conserving Pseudopotential using the scalar-relavistic
TM Scheme in KB factorised method with non linear core correction of
Iron (Fe) having 3d5 4s0 electronic configuration in UHP format for
SGGA-PBE.

Can anyone please help me with this? 

I know i can use Opium Generator, but as i am not still good with scripting  , i would request if some one can help me with this? 

2

General Questions and Answers / how to link molecule with CNT

« on: December 30, 2011, 06:26 »

can anyone please tell me how do we link a molecule (Eg: Benzene) On the surface of CNT forming a bonds?
and
how do we replace a Molecule(Eg: ZnO) not a element with a carbon atom present in my CNT?