optical transitions in vasprun.xml
Posted: Thu Mar 01, 2018 2:59 pm
Hi All,
I'm trying to produce an optical spectrum which has Gaussian broadening (using TDHF) by using the optical transitions reported in vasprun.xml. What factor is being used to normalize the data reported in opticaltransition ( the second column) in order to obtain the Lorentzian broadened data found in the dielectricfunction of vasprun.xml?
Thanks,
Dahvyd
I'm trying to produce an optical spectrum which has Gaussian broadening (using TDHF) by using the optical transitions reported in vasprun.xml. What factor is being used to normalize the data reported in opticaltransition ( the second column) in order to obtain the Lorentzian broadened data found in the dielectricfunction of vasprun.xml?
Thanks,
Dahvyd