[Pw_forum] about the parameter of "nat_todo"
huazhorg at 163.com
Wed Jun 2 03:31:18 CEST 2010
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!
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