[Pw_forum] Doubt regarding the bandstructure calculations for nanowires
akohlmey at cmm.upenn.edu
Mon Aug 14 18:16:41 CEST 2006
On 8/14/06, daya sagar <sagars_daya at yahoo.co.in> wrote:
since this is the forum for pwscf and the quantum espresso
package, people here could probably give you some hints
on using pw.x to get the band structure for your nanowires. ;-)
but if you only want information about vasp, please contact
vasp user forums or the vasp authors.
> I am using vasp for simulating nanowires. I have a problem with
> calculation. I was not able to figure out solution for calculating the
> of nanowires. Can anyone suggest me how to do the simulation using VASP.
> How should the input files INCAR, KPOINTS, POSCAR should be arranged.
> Thank you.
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Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu
Center for Molecular Modeling -- University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425
If you make something idiot-proof, the universe creates a better idiot.
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