Dear PWscf users and developers, The frequency calculation is very time-consuming. I read one paper, for example, isocynide molecule, they only calculated partial vibrational spectra instead of full one. Because the difference between frequencies from this two ways is marginal. When isocynide adsorbed on Au(111) surface, the vibration of surface is not considered because gold has quite large atomic mass compared with that of first row atoms.
What I want to know is how to calculated particle frequency by fix the position of the surface atoms. I tried ?nat_todo? in *.ph.in, but frequency doesnot show is the out file. Is there someone know how to do particle frequency Thank you Best Regards, Takai -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120223/d371afba/attachment.htm
