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, axel. > 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.
