[Pw_forum] Quantum Espresso

[Pascal Boulet]

Hello,

1. Use VESTA to cut a cluster out of the crystalline structure of the bulk Al. Use Google to find some tutorials on how to use VESTA for that purpose.
2. Use QE tutorials to make the input file for your particular case.
It should be easy, but you have to do your homework.

Best,
Pascal
-
Pascal Boulet - MCF HDR, Resp. L2 MPCI - DEPARTEMENT CHIMIE
Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/annuaire - Email : pascal.boulet at univ-amu.fr






Le 10 juil. 2017 à 15:32, Shishir Timilsena <expressgucci at gmail.com> a écrit :

> 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
> Skype contact: giocan74
> 
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.fisica.unina.it/~cantele
> 
> 
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