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: [email protected] <[email protected]> on behalf of Mohan maruthi sena <[email protected]> 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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