[Pw_forum] quantum espresso - pdb as input

Mohan maruthi sena maruthi.sena at gmail.com
Sat Apr 11 14:59:49 CEST 2015


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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150411/91369369/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: mmt_rx.in
Type: application/octet-stream
Size: 137532 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150411/91369369/attachment.obj>


More information about the users mailing list