[Pw_forum] help

Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu
Tue Sep 12 21:20:43 CEST 2006

On 9/12/06, Amin Babazadeh <babazade at gmail.com> wrote:
> Dear Dr.Axel
> Thanks a lot for your helping.
> As I said before, I wanted to simulate a nanostructure and I began my job
> with Wien2k code but this software takes a long time to run and for reducing
> the time i  need supercomputers that i don't have. So i decided to change my
> software. And now i start to do it with espresso code.My first problem is
> that I don't know whether the espresso code  could simulate it or not.You
> are an expert.  would you please tell me, if it  is possible to simulate a
> nanostructure with using espresso code until I began my study about PWscf
> and espresso code or i  have to change it again.

dear amin,

sorry, i cannot give you a direct answer for that. you'd first have to
tell us _what_ kind of nanostructure you want to investigate. how many
atoms, what elements, etc. secondly, the computational effort depends
on what kind of properties you want to calculate (comparing single point
energies, optimal geometries, minimum energy paths, phonons, phonon
dispersion curves, statistical averages from molecular dynamics). all of
these have different requirements in terms of computer times.

with QE you can do calculations of systems, that are fast on a single pc
but also calculations that require hundreds of processors (the largest
job i ran so far with pw.x, was across almost 1000 processors...).


> Cheers
> Amin

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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