Thank you sir for a reply. I will try to use smaller system. On Sat, Apr 11, 2015 at 10:03 PM, Paolo Giannozzi <[email protected]> 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:* [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 > > > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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