[Pw_forum] Running an input file

mohnish pandey mohnish.iitk at gmail.com
Thu Oct 20 08:26:30 CEST 2011


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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