[Pw_forum] quantum espresso - pdb as input

[Mohan maruthi sena]

Thank you sir for a reply. I will try to use smaller system.

On Sat, Apr 11, 2015 at 10:03 PM, Paolo Giannozzi <paolo.giannozzi at uniud.it>
wrote:

>  In order to run a 2632-atom system you need, in addition to a serious
> parallel
>
> machine, some serious knowledge of how parallelism works, in general and in
>
> plane-wave codes, and of time and memory requirements of plane-wave codes
>
>
>  Paolo
>  ------------------------------
> *From:* pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf
> of Mohan maruthi sena <maruthi.sena at gmail.com>
> *Sent:* Saturday, April 11, 2015 14:59
> *To:* PWSCF Forum
> *Subject:* [Pw_forum] quantum espresso - pdb as input
>
>   Hi all,
>            I  want to perform adsorption studies on a system  using pdb as
> input. I do not want to consider cif structure as i made some changes to
> structure. The total atoms in pdb structure are 2632.  Please find the
> attached input file, I am a novice user of quantum espresso. I just want to
> confirm whether input that i have considered is correct or wrong?
>
>
>  Thank you in advance for a reply,
>  Mohan
>
>
>
>
>
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