i am new to quantum espresso.. On Mon, Jul 10, 2017 at 6:56 PM, Giovanni Cantele < [email protected]> wrote:
> 1) please provide name and affiliation, when posting messages > > 2) generally speaking, it is difficult that people might provide just the > input file(s) you need, much more likely instead to > get help about more specific issues > > 3) in the case someone has worked on the same system you are planning to > deal with, the question should be more precise. > Even going to the old literature on metal clusters (literature that you > can easily find and read), e.g. https://journals.aps.org/prl/ > pdf/10.1103/PhysRevLett.67.224 , > for a given number of atoms, metal clusters > might (and usually do) have isomers. So the input relative to which isomer > of which Al_n cluster you are interested in? > > Maybe the right route is to identify the system, look at the possible > issues arising in a typical DFT calculation with that system > (there should be and extensive literature on the subject), try to perform > simple calculations (e.g. with small number of atoms, I would > try Al4 of the above mentioned paper), and then move to more complex > calculations. You need to build a supercell. Are you familiar with supercell > calculations? If not, try to use google to find Quantum-ESPRESSO related > tutorials. > > Giovanni > > > On 10 Jul 2017, at 14:55, Shishir Timilsena <[email protected]> > wrote: > > can anyone send me the input file for aluminum cluster ??? > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > > -- > > Giovanni Cantele, PhD > CNR-SPIN > c/o Dipartimento di Fisica > Universita' di Napoli "Federico II" > Complesso Universitario M. S. Angelo - Ed. 6 > Via Cintia, I-80126, Napoli, Italy > e-mail: [email protected] > Phone: +39 081 676910 <+39%20081%20676910> > Skype contact: giocan74 > > ResearcherID: http://www.researcherid.com/rid/A-1951-2009 > Web page: http://people.fisica.unina.it/~cantele > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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