[Pw_forum] Quantum Espresso

[Shishir Timilsena]

i am new to quantum espresso..

On Mon, Jul 10, 2017 at 6:56 PM, Giovanni Cantele <
giovanni.cantele at spin.cnr.it> 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 <expressgucci at gmail.com>
> wrote:
>
> can anyone send me the input file for aluminum cluster  ???
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> --
>
> 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: giovanni.cantele at spin.cnr.it
> 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
>
>
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