Hello,
I have calculated Raman and IR spectra for a single molecule using
ph.x and extracted the output using dyxmat.x. Raman spectral intensities
which i am getting is linearly increasing with wave number, but
experimentally it has some vibrational modes. Here, i have attached the
ph.x input file and dynmat.x output file. I will be happy, if I get some
valuable suggestions and corrections.Thank you very much......! -- Regards, Premkumar T.
Curc.dm.out
Description: Binary data
Curc.ph.in
Description: Binary data
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
