Isotope substituted crystals
Posted: Wed Nov 05, 2014 5:30 am
Dear Colleagues,
Could anyone consult me please whether or not it is possible to optimize the geometry of isotopically substituted crystals in ABINIT? I know that the code for calculating IR- and Raman spectra can do that, but I am interested namely in the geometry optimization procedures.
Thank you!
Could anyone consult me please whether or not it is possible to optimize the geometry of isotopically substituted crystals in ABINIT? I know that the code for calculating IR- and Raman spectra can do that, but I am interested namely in the geometry optimization procedures.
Thank you!