[Pw_forum] quantum espresso - pdb as input

[Paolo Giannozzi]

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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