[Pw_forum] Request input file

[Giovanni Cantele]

you should start step by step looking at documentation, examples (provided with the package) and tutorials (http://www.quantum-espresso.org/tutorials/),
then first work on each system separately.

Using google and/or literature you can understand unit cells of graphene and TiO2, and implement them in the quantum-espresso input.

It is quite unlikely, although possible is you are very lucky, that someone will provide all what you need for your work, mostly if you give no sufficient information. For example what do you mean with hybrid graphene and TiO2? Which crystal structure of TiO2 (three possible: rutile, anatase, broke)? Which TiO2 surface (001, 110, …)?

Giovanni


> On 13 May 2015, at 22:02, Nasrin zekavat falak <zekavat.nasrin at gmail.com> wrote:
> 
> Dear All,
> 
> I am a beginner in quantum espresso.
> I'm on a hybrid graphene and Tio2 research.I want input files for titanium, graphene, and their hybrids each one separately.Because it did not answer my performances.
>   
> 
> Information code:  espersso 4.3.2
> 
> Information system:lenovo.ideapadz510  -4702MQ.cori7.
>                                  hdd:1T 
>                               
> 
> 
> thank you.
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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.na.infn.it/~cantele