[Pw_forum] Running an input file

[mohnish pandey]

Before running the calculation visualizing the structure is extremely
important. Try using XCrysden to visualize the structure which you made. And
some basic info you will find on MIT-OCW Atomistic material modelling
lectures to prepare a QE input file. Below is the link.
http://ocw.mit.edu/courses/materials-science-and-engineering/3-320-atomistic-computer-modeling-of-materials-sma-5107-spring-2005/
And please sign your affiliation while writing to this forum so that we know
whom we are interacting with.

On Thu, Oct 20, 2011 at 8:51 AM, Gulcin Kucukdalyan
<gkucukdalyan at gmail.com>wrote:

> Dear Mohnish,
>
> Thanks a lot for your response. I am trying to prepare an input file for
> graphene. I just prepared a text file and tried to run it and did not work.
> I really cannot find detailed explanation about how to prepare an input
> file. Can  you please suggest me any if exist?
>
> Gulcin
>
> On Oct 19, 2011, at 10:53 PM, mohnish pandey <mohnish.iitk at gmail.com>
> wrote:
>
> Dear Gulcin !
>
> To run an an input file for example an input file of pw.x you should invoke
> the command for pw.x. /espresso directory/bin/pw.x <abc.scf.in>
> abc.scf.out. In this /espresso directory/ is the address to espresso
> directory, "abc.scf.in" is the name of the QE input file and "abc.scf.out"
> is the the QE output file. This is the crudest way to run an input file. And
> next time please mention your affiliation. Hope it helps.
>
> On Thu, Oct 20, 2011 at 2:22 AM, Gulcin Kucukdalyan <<gkucukdalyan at gmail.com>
> gkucukdalyan at gmail.com> wrote:
>
>> HI All,
>>
>> Could you please tell me how can i run an input file. It is the second
>> time i am asking this question. Last time i was asked to read tutorials. It
>> is not specified there if i have to prepare a text file or an executable
>> file (run_example) like the ones in the examples. If i have to prepare a
>> text file how can i run it.
>>
>> Thanks,
>>
>> Gulcin
>>
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>
>
> --
> Regards,
> MOHNISH,
> -----------------------------------------------------------------
> Mohnish Pandey
> BTech-Mtech, IIT Kanpur
> Senior Project Associate,
> Department of Chemical Engineering,
> IIT KANPUR, UP, INDIA
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>
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-- 
Regards,
MOHNISH,
-----------------------------------------------------------------
Mohnish Pandey
BTech-Mtech, IIT Kanpur
Senior Project Associate,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
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