[Pw_forum] about the parameter of "nat_todo"

刘华忠 huazhorg at 163.com
Wed Jun 2 03:31:18 CEST 2010


Dear all,
  I want to do phonon calculation on an adsorption system with symmetry. So Idid some test calculations.
I did a test calculation on a system, say an molecule is adsorbed on a surface. I just want to calculate the vibrational frequencies of the molecule.  I set "nat_todo" in the input file of ph.x, and set the list of indices of atoms of the molecule. But in the result file there is not phonons.   I don't know what's wrong with it, and how to parameter in the input file of ph.x. Please help me! Thank you!


Regards
Huazhorg
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20100602/ea6745ca/attachment.html>


More information about the users mailing list