[Pw_forum] Quantum Espresso
giovanni.cantele at spin.cnr.it
Mon Jul 10 15:11:37 CEST 2017
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 <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.
> On 10 Jul 2017, at 14:55, Shishir Timilsena <expressgucci at gmail.com> wrote:
> can anyone send me the input file for aluminum cluster ???
> Pw_forum mailing list
> Pw_forum at pwscf.org
Giovanni Cantele, PhD
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
Web page: http://people.fisica.unina.it/~cantele
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