[Pw_forum] The problem on PDOS

Cao TF tfcao at theory.issp.ac.cn
Wed Mar 13 01:49:24 CET 2013


Dear all users,
  
    Recently I have done some  PDOS calculation on graphane, The problem is that for those occupied states, the total PDOS of all atoms equals well with that given in the  .pdos.pdos.tot, while, for those unoccupied states, the total PDOS of all atoms is about half of that given in  .pdos.pdos.tot. Does anyone encounter similar problems ? Any suggestions will be greatly appreciated. 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130313/f9ecda42/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: dos.eps
Type: application/octet-stream
Size: 61449 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130313/f9ecda42/attachment.obj>


More information about the users mailing list