[Pw_forum] "nat_todo",could anyone help me?
刘华忠
huazhorg at 163.com
Wed Jun 9 13:09:48 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 set parameter in the input file of ph.x. Could anyone help me? Thank you!
Regards
Huazhong
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